molSimplify 1.7.4__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- docs/source/conf.py +224 -0
- molSimplify/Classes/__init__.py +6 -0
- molSimplify/Classes/atom3D.py +235 -0
- molSimplify/Classes/dft_obs.py +130 -0
- molSimplify/Classes/globalvars.py +827 -0
- molSimplify/Classes/helpers.py +161 -0
- molSimplify/Classes/ligand.py +2330 -0
- molSimplify/Classes/mGUI.py +2493 -0
- molSimplify/Classes/mWidgets.py +438 -0
- molSimplify/Classes/miniGUI.py +41 -0
- molSimplify/Classes/mol2D.py +260 -0
- molSimplify/Classes/mol3D.py +5846 -0
- molSimplify/Classes/monomer3D.py +253 -0
- molSimplify/Classes/partialcharges.py +226 -0
- molSimplify/Classes/protein3D.py +1178 -0
- molSimplify/Classes/rundiag.py +151 -0
- molSimplify/Data/ML.dat +212 -0
- molSimplify/Data/MLS_FSR_for_inter.dat +23 -0
- molSimplify/Data/MLS_FSR_for_inter2.dat +23 -0
- molSimplify/Data/MLS_angle_for_click.dat +8 -0
- molSimplify/Data/MLS_angle_for_inter.dat +23 -0
- molSimplify/Data/MLS_angle_for_inter2.dat +48 -0
- molSimplify/Data/MLS_angle_for_intra.dat +10 -0
- molSimplify/Data/MLS_angle_for_intra2.dat +6 -0
- molSimplify/Data/MLS_angle_for_oa.dat +18 -0
- molSimplify/Data/ML_FSR_for_inter.dat +112 -0
- molSimplify/Data/ML_FSR_for_inter2.dat +110 -0
- molSimplify/Data/ML_bond_for_cat.dat +8 -0
- molSimplify/Data/ML_bond_for_click.dat +8 -0
- molSimplify/Data/ML_bond_for_inter.dat +48 -0
- molSimplify/Data/ML_bond_for_inter2.dat +48 -0
- molSimplify/Data/ML_bond_for_intra.dat +10 -0
- molSimplify/Data/ML_bond_for_intra2.dat +6 -0
- molSimplify/Data/ML_bond_for_oa.dat +18 -0
- molSimplify/Data/bp1.dat +21 -0
- molSimplify/Data/li.dat +3 -0
- molSimplify/Data/no.dat +2 -0
- molSimplify/Data/oct.dat +7 -0
- molSimplify/Data/pbp.dat +8 -0
- molSimplify/Data/spy.dat +6 -0
- molSimplify/Data/sqap.dat +9 -0
- molSimplify/Data/sqp.dat +5 -0
- molSimplify/Data/tbp.dat +6 -0
- molSimplify/Data/tdhd.dat +9 -0
- molSimplify/Data/thd.dat +5 -0
- molSimplify/Data/tpl.dat +4 -0
- molSimplify/Data/tpr.dat +7 -0
- molSimplify/Informatics/HFXsensitivity/__init__.py +0 -0
- molSimplify/Informatics/HFXsensitivity/measure_HFX_sensitivity_oxo_hat_reb_rel.py +443 -0
- molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py +346 -0
- molSimplify/Informatics/MOF/Linker_rotation.py +179 -0
- molSimplify/Informatics/MOF/MOF_descriptors.py +1299 -0
- molSimplify/Informatics/MOF/MOF_descriptors_alternate_functional.py +589 -0
- molSimplify/Informatics/MOF/MOF_functionalizer.py +1648 -0
- molSimplify/Informatics/MOF/PBC_functions.py +1347 -0
- molSimplify/Informatics/MOF/__init__.py +0 -0
- molSimplify/Informatics/MOF/atomic.py +267 -0
- molSimplify/Informatics/MOF/cluster_extraction.py +388 -0
- molSimplify/Informatics/MOF/fragment_MOFs_for_pormake.py +895 -0
- molSimplify/Informatics/MOF/monofunctionalized_BDC/index_information.py +10 -0
- molSimplify/Informatics/Mol2Parser.py +46 -0
- molSimplify/Informatics/RACassemble.py +408 -0
- molSimplify/Informatics/__init__.py +0 -0
- molSimplify/Informatics/active_learning/__init__.py +0 -0
- molSimplify/Informatics/active_learning/expected_improvement.py +269 -0
- molSimplify/Informatics/autocorrelation.py +1930 -0
- molSimplify/Informatics/clean_autocorrelation.py +778 -0
- molSimplify/Informatics/coulomb_analyze.py +67 -0
- molSimplify/Informatics/decoration_manager.py +193 -0
- molSimplify/Informatics/geo_analyze.py +88 -0
- molSimplify/Informatics/geometrics.py +56 -0
- molSimplify/Informatics/graph_analyze.py +163 -0
- molSimplify/Informatics/graph_racs.py +288 -0
- molSimplify/Informatics/jupyter_vis.py +172 -0
- molSimplify/Informatics/lacRACAssemble.py +2192 -0
- molSimplify/Informatics/lacRACAssemble_bisdithiolenes.py +236 -0
- molSimplify/Informatics/misc_descriptors.py +198 -0
- molSimplify/Informatics/organic_fingerprints.py +61 -0
- molSimplify/Informatics/partialcharges.py +345 -0
- molSimplify/Informatics/protein/activesite.py +53 -0
- molSimplify/Informatics/protein/pymol_add_hs.py +33 -0
- molSimplify/Informatics/rac155_geo.py +48 -0
- molSimplify/Ligands/(1_methylbenzimidazol_2_yl)pyridine.xyz +45 -0
- molSimplify/Ligands/1-4-dimethyl-1-2-3-triazole.xyz +15 -0
- molSimplify/Ligands/12crown4.mol +62 -0
- molSimplify/Ligands/Antipyrine.mol +58 -0
- molSimplify/Ligands/BPAbipy.mol +106 -0
- molSimplify/Ligands/Hpyrrole.mol +26 -0
- molSimplify/Ligands/N-quinolinylbutyramidate.xyz +31 -0
- molSimplify/Ligands/N-quinolinylmethylmethinylacetamidate.xyz +30 -0
- molSimplify/Ligands/NMe2_-1.xyz +11 -0
- molSimplify/Ligands/PCy3.mol +111 -0
- molSimplify/Ligands/PMe3.xyz +15 -0
- molSimplify/Ligands/PPh3.mol +76 -0
- molSimplify/Ligands/Propyphenazone.mol +77 -0
- molSimplify/Ligands/acac.mol +33 -0
- molSimplify/Ligands/acacen.mol +76 -0
- molSimplify/Ligands/acetate.smi +1 -0
- molSimplify/Ligands/acetate.xyz +9 -0
- molSimplify/Ligands/aceticacidbipyridine.mol +70 -0
- molSimplify/Ligands/acetonitrile.mol +17 -0
- molSimplify/Ligands/alanine.mol +30 -0
- molSimplify/Ligands/alphabetizer.py +21 -0
- molSimplify/Ligands/amine.mol +11 -0
- molSimplify/Ligands/ammonia.mol +12 -0
- molSimplify/Ligands/arginine.mol +58 -0
- molSimplify/Ligands/asparagine.mol +38 -0
- molSimplify/Ligands/aspartic_acid.mol +35 -0
- molSimplify/Ligands/azide.mol +11 -0
- molSimplify/Ligands/benzene.mol +28 -0
- molSimplify/Ligands/benzene_pi.mol +30 -0
- molSimplify/Ligands/benzenedithiol.mol +30 -0
- molSimplify/Ligands/benzenethiol.mol +30 -0
- molSimplify/Ligands/benzylisocy.mol +38 -0
- molSimplify/Ligands/bidiazine.mol +42 -0
- molSimplify/Ligands/bidiazole.mol +38 -0
- molSimplify/Ligands/bifuran.mol +38 -0
- molSimplify/Ligands/bihydrodiazine.mol +58 -0
- molSimplify/Ligands/bihydrodiazole.mol +46 -0
- molSimplify/Ligands/bihydrooxazine.mol +54 -0
- molSimplify/Ligands/bihydrooxazole.mol +42 -0
- molSimplify/Ligands/bihydrothiazine.mol +54 -0
- molSimplify/Ligands/bihydrothiazole.mol +42 -0
- molSimplify/Ligands/biimidazole.mol +38 -0
- molSimplify/Ligands/bioxazole.mol +34 -0
- molSimplify/Ligands/bipy.mol +46 -0
- molSimplify/Ligands/bipyrazine.xyz +20 -0
- molSimplify/Ligands/bipyrimidine.mol +42 -0
- molSimplify/Ligands/bipyrrole.mol +42 -0
- molSimplify/Ligands/bisnapthyridylpyridine.mol +111 -0
- molSimplify/Ligands/bithiazole.mol +34 -0
- molSimplify/Ligands/bromide.mol +7 -0
- molSimplify/Ligands/bromide.smi +1 -0
- molSimplify/Ligands/c2.mol +9 -0
- molSimplify/Ligands/caprolactone.mol +41 -0
- molSimplify/Ligands/carbonyl.mol +8 -0
- molSimplify/Ligands/carboxyl.mol +13 -0
- molSimplify/Ligands/cat.mol +30 -0
- molSimplify/Ligands/chloride.mol +7 -0
- molSimplify/Ligands/chloride.smi +1 -0
- molSimplify/Ligands/chloropyridine.mol +27 -0
- molSimplify/Ligands/co2.mol +10 -0
- molSimplify/Ligands/corrolazine.mol +72 -0
- molSimplify/Ligands/cs.mol +8 -0
- molSimplify/Ligands/cyanate.xyz +5 -0
- molSimplify/Ligands/cyanide.mol +9 -0
- molSimplify/Ligands/cyanoaceticporphyrin.mol +114 -0
- molSimplify/Ligands/cyanopyridine.mol +29 -0
- molSimplify/Ligands/cyclam.mol +81 -0
- molSimplify/Ligands/cyclen.mol +69 -0
- molSimplify/Ligands/cyclopentadienyl.mol +26 -0
- molSimplify/Ligands/cysteine.mol +32 -0
- molSimplify/Ligands/diaminomethyl.mol +19 -0
- molSimplify/Ligands/diazine.mol +25 -0
- molSimplify/Ligands/diazole.mol +23 -0
- molSimplify/Ligands/dicyanamide.mol +15 -0
- molSimplify/Ligands/dihydrofuran.mol +27 -0
- molSimplify/Ligands/dmap.xyz +35 -0
- molSimplify/Ligands/dmf.mol +28 -0
- molSimplify/Ligands/dmi.mol +41 -0
- molSimplify/Ligands/dmpe.mol +52 -0
- molSimplify/Ligands/dpmu.mol +47 -0
- molSimplify/Ligands/dppe.mol +112 -0
- molSimplify/Ligands/edta.mol +69 -0
- molSimplify/Ligands/en.mol +28 -0
- molSimplify/Ligands/ethanethiol.mol +21 -0
- molSimplify/Ligands/ethanolamine.mol +26 -0
- molSimplify/Ligands/ethbipy.mol +70 -0
- molSimplify/Ligands/ethyl.mol +19 -0
- molSimplify/Ligands/ethylamine.mol +24 -0
- molSimplify/Ligands/ethylene.mol +16 -0
- molSimplify/Ligands/ethylesteracac.mol +57 -0
- molSimplify/Ligands/fluoride.mol +7 -0
- molSimplify/Ligands/fluoride.smi +1 -0
- molSimplify/Ligands/formaldehyde.mol +12 -0
- molSimplify/Ligands/formamidate.xyz +8 -0
- molSimplify/Ligands/formate.xyz +6 -0
- molSimplify/Ligands/furan.mol +23 -0
- molSimplify/Ligands/glutamic_acid.mol +42 -0
- molSimplify/Ligands/glutamine.mol +44 -0
- molSimplify/Ligands/glycinate.mol +23 -0
- molSimplify/Ligands/glycine.mol +24 -0
- molSimplify/Ligands/h2s.mol +10 -0
- molSimplify/Ligands/helium.mol +6 -0
- molSimplify/Ligands/histidine.mol +45 -0
- molSimplify/Ligands/hmpa.mol +62 -0
- molSimplify/Ligands/hs-.mol +9 -0
- molSimplify/Ligands/hydride.mol +7 -0
- molSimplify/Ligands/hydrocarboxyacetylide.xyz +8 -0
- molSimplify/Ligands/hydrocyanide.mol +10 -0
- molSimplify/Ligands/hydrodiazine.mol +33 -0
- molSimplify/Ligands/hydrodiazole.mol +27 -0
- molSimplify/Ligands/hydrogensulfide.mol +10 -0
- molSimplify/Ligands/hydroisocyanide.mol +11 -0
- molSimplify/Ligands/hydrooxazine.mol +31 -0
- molSimplify/Ligands/hydrooxazole.mol +25 -0
- molSimplify/Ligands/hydrothiazine.mol +31 -0
- molSimplify/Ligands/hydrothiazole.mol +25 -0
- molSimplify/Ligands/hydroxyl.mol +9 -0
- molSimplify/Ligands/imidazole.mol +23 -0
- molSimplify/Ligands/imidazolidinone.mol +29 -0
- molSimplify/Ligands/imine.mol +13 -0
- molSimplify/Ligands/iminodiacetic.mol +33 -0
- molSimplify/Ligands/iodide.mol +7 -0
- molSimplify/Ligands/iodobenzene.xyz +14 -0
- molSimplify/Ligands/isoleucine.mol +48 -0
- molSimplify/Ligands/isothiocyanate.mol +11 -0
- molSimplify/Ligands/leucine.mol +48 -0
- molSimplify/Ligands/ligands.dict +257 -0
- molSimplify/Ligands/lysine.mol +54 -0
- molSimplify/Ligands/mebenzenedithiol.mol +36 -0
- molSimplify/Ligands/mebim_py.xyz +29 -0
- molSimplify/Ligands/mebim_pz.xyz +28 -0
- molSimplify/Ligands/mebipy.mol +58 -0
- molSimplify/Ligands/mecat.mol +36 -0
- molSimplify/Ligands/methanal.mol +11 -0
- molSimplify/Ligands/methanethiol.mol +15 -0
- molSimplify/Ligands/methanol.mol +16 -0
- molSimplify/Ligands/methionine.mol +44 -0
- molSimplify/Ligands/methyl.mol +13 -0
- molSimplify/Ligands/methylacetylide.xyz +8 -0
- molSimplify/Ligands/methylamine.mol +19 -0
- molSimplify/Ligands/methylazide.xyz +9 -0
- molSimplify/Ligands/methylisocy.mol +17 -0
- molSimplify/Ligands/methylpyridine.mol +33 -0
- molSimplify/Ligands/n2.mol +8 -0
- molSimplify/Ligands/n4py.xyz +51 -0
- molSimplify/Ligands/nch.mol +10 -0
- molSimplify/Ligands/nco-.mol +11 -0
- molSimplify/Ligands/nethanolamine.mol +26 -0
- molSimplify/Ligands/nitrate.mol +14 -0
- molSimplify/Ligands/nitrite.mol +11 -0
- molSimplify/Ligands/nitro.mol +11 -0
- molSimplify/Ligands/nitrobipy.mol +54 -0
- molSimplify/Ligands/nitroso.mol +8 -0
- molSimplify/Ligands/nme3.mol +30 -0
- molSimplify/Ligands/no-.mol +10 -0
- molSimplify/Ligands/no2-.mol +11 -0
- molSimplify/Ligands/noxygen.mol +8 -0
- molSimplify/Ligands/ns-.mol +10 -0
- molSimplify/Ligands/o-pyridylbenzene.xyz +23 -0
- molSimplify/Ligands/o-pyridylphenylanion.xyz +22 -0
- molSimplify/Ligands/o2-.mol +9 -0
- molSimplify/Ligands/o2.xyz +4 -0
- molSimplify/Ligands/och2.mol +12 -0
- molSimplify/Ligands/oethanolamine.mol +26 -0
- molSimplify/Ligands/ome2.mol +22 -0
- molSimplify/Ligands/ooh.xyz +5 -0
- molSimplify/Ligands/oxalate.mol +17 -0
- molSimplify/Ligands/oxalate.smi +1 -0
- molSimplify/Ligands/oxygen.mol +7 -0
- molSimplify/Ligands/pentacyanocyclopentadienide.mol +36 -0
- molSimplify/Ligands/ph2-.mol +11 -0
- molSimplify/Ligands/ph3.mol +12 -0
- molSimplify/Ligands/phen.mol +51 -0
- molSimplify/Ligands/phenacac.mol +63 -0
- molSimplify/Ligands/phenalalanine.mol +51 -0
- molSimplify/Ligands/phendione.mol +51 -0
- molSimplify/Ligands/phenphen.mol +75 -0
- molSimplify/Ligands/phenylbenzoxazole.mol +54 -0
- molSimplify/Ligands/phenylcyc.mol +99 -0
- molSimplify/Ligands/phenylenediamine.mol +37 -0
- molSimplify/Ligands/phenylisocy.mol +32 -0
- molSimplify/Ligands/phosacidbipy.mol +66 -0
- molSimplify/Ligands/phosphine.mol +13 -0
- molSimplify/Ligands/phosphorine.mol +27 -0
- molSimplify/Ligands/phosphorustrifluoride.mol +12 -0
- molSimplify/Ligands/phthalocyanine.mol +126 -0
- molSimplify/Ligands/pme3o.mol +32 -0
- molSimplify/Ligands/porphyrin.mol +82 -0
- molSimplify/Ligands/pph3o.mol +77 -0
- molSimplify/Ligands/proline.mol +39 -0
- molSimplify/Ligands/propdiol.mol +21 -0
- molSimplify/Ligands/propylene.mol +23 -0
- molSimplify/Ligands/pyridine.mol +27 -0
- molSimplify/Ligands/pyrimidone.mol +27 -0
- molSimplify/Ligands/pyrrole.mol +24 -0
- molSimplify/Ligands/quinoxalinedithiol.mol +39 -0
- molSimplify/Ligands/s2-.mol +9 -0
- molSimplify/Ligands/salen.mol +75 -0
- molSimplify/Ligands/salphen.mol +84 -0
- molSimplify/Ligands/serine.mol +32 -0
- molSimplify/Ligands/simple_ligands.dict +14 -0
- molSimplify/Ligands/sulfacidbipy.mol +63 -0
- molSimplify/Ligands/tbucat.mol +54 -0
- molSimplify/Ligands/tbuphisocy.mol +56 -0
- molSimplify/Ligands/tbutylcyclen.mol +166 -0
- molSimplify/Ligands/tbutylisocy.mol +35 -0
- molSimplify/Ligands/tbutylthiol.mol +33 -0
- molSimplify/Ligands/tcnoet.mol +43 -0
- molSimplify/Ligands/tcnoetOH.mol +45 -0
- molSimplify/Ligands/terpy.mol +65 -0
- molSimplify/Ligands/tetrahydrofuran.mol +31 -0
- molSimplify/Ligands/thiane.mol +37 -0
- molSimplify/Ligands/thiazole.mol +21 -0
- molSimplify/Ligands/thiocyanate.mol +11 -0
- molSimplify/Ligands/thiol.mol +9 -0
- molSimplify/Ligands/thiophene.mol +23 -0
- molSimplify/Ligands/thiopyridine.mol +29 -0
- molSimplify/Ligands/threonine.mol +38 -0
- molSimplify/Ligands/tpp.mol +165 -0
- molSimplify/Ligands/tricyanomethyl.mol +19 -0
- molSimplify/Ligands/trifluoromethyl.mol +13 -0
- molSimplify/Ligands/tryptophan.mol +60 -0
- molSimplify/Ligands/tyrosine.mol +53 -0
- molSimplify/Ligands/uthiol.mol +11 -0
- molSimplify/Ligands/uthiolme2.mol +23 -0
- molSimplify/Ligands/valine.mol +42 -0
- molSimplify/Ligands/water.mol +10 -0
- molSimplify/Ligands/x.mol +6 -0
- molSimplify/Scripts/__init__.py +0 -0
- molSimplify/Scripts/addtodb.py +308 -0
- molSimplify/Scripts/cellbuilder.py +1592 -0
- molSimplify/Scripts/cellbuilder_tools.py +701 -0
- molSimplify/Scripts/chains.py +342 -0
- molSimplify/Scripts/convert_2to3.py +23 -0
- molSimplify/Scripts/dbinteract.py +631 -0
- molSimplify/Scripts/distgeom.py +617 -0
- molSimplify/Scripts/findcorrelations.py +287 -0
- molSimplify/Scripts/generator.py +267 -0
- molSimplify/Scripts/geometry.py +1224 -0
- molSimplify/Scripts/grabguivars.py +845 -0
- molSimplify/Scripts/in_b3lyp_usetc.py +141 -0
- molSimplify/Scripts/inparse.py +1673 -0
- molSimplify/Scripts/io.py +1149 -0
- molSimplify/Scripts/isomers.py +415 -0
- molSimplify/Scripts/jobgen.py +247 -0
- molSimplify/Scripts/krr_prep.py +1262 -0
- molSimplify/Scripts/molSimplify_io.py +18 -0
- molSimplify/Scripts/molden2psi4wfn.py +166 -0
- molSimplify/Scripts/namegen.py +32 -0
- molSimplify/Scripts/nn_prep.py +561 -0
- molSimplify/Scripts/oct_check_mols.py +782 -0
- molSimplify/Scripts/periodic_QE.py +97 -0
- molSimplify/Scripts/postmold.py +304 -0
- molSimplify/Scripts/postmwfn.py +709 -0
- molSimplify/Scripts/postparse.py +488 -0
- molSimplify/Scripts/postproc.py +139 -0
- molSimplify/Scripts/qcgen.py +1450 -0
- molSimplify/Scripts/rmsd.py +489 -0
- molSimplify/Scripts/rungen.py +670 -0
- molSimplify/Scripts/structgen.py +3040 -0
- molSimplify/Scripts/tf_nn_prep.py +894 -0
- molSimplify/Scripts/tsgen.py +295 -0
- molSimplify/Scripts/uq_calibration.py +69 -0
- molSimplify/__init__.py +0 -0
- molSimplify/__main__.py +197 -0
- molSimplify/icons/chemdb.png +0 -0
- molSimplify/icons/hjklogo.png +0 -0
- molSimplify/icons/icon.png +0 -0
- molSimplify/icons/logo.png +0 -0
- molSimplify/icons/logo_old.png +0 -0
- molSimplify/icons/petachem.png +0 -0
- molSimplify/icons/petachem2.png +0 -0
- molSimplify/icons/petachem_full.png +0 -0
- molSimplify/icons/pythonlogo.png +0 -0
- molSimplify/icons/sge copy.png +0 -0
- molSimplify/icons/sge.png +0 -0
- molSimplify/icons/slurm.png +0 -0
- molSimplify/icons/wft1.png +0 -0
- molSimplify/icons/wft2.png +0 -0
- molSimplify/icons/wft3.png +0 -0
- molSimplify/ml/__init__.py +0 -0
- molSimplify/ml/kernels.py +36 -0
- molSimplify/ml/layers.py +29 -0
- molSimplify/molscontrol/__init__.py +14 -0
- molSimplify/molscontrol/_version.py +521 -0
- molSimplify/molscontrol/clf_tools.py +144 -0
- molSimplify/molscontrol/data/README.md +21 -0
- molSimplify/molscontrol/data/look_and_say.dat +15 -0
- molSimplify/molscontrol/dynamic_classifier.py +514 -0
- molSimplify/molscontrol/io_tools.py +363 -0
- molSimplify/molscontrol/molscontrol.py +49 -0
- molSimplify/molscontrol/terachem/jobscript_control.sh +31 -0
- molSimplify/molscontrol/terachem/terachem_input +22 -0
- molSimplify/python_krr/X_train_TS.csv +535 -0
- molSimplify/python_krr/__init__.py +0 -0
- molSimplify/python_krr/hat2_X_mean_std.csv +3 -0
- molSimplify/python_krr/hat2_feature_names.csv +1 -0
- molSimplify/python_krr/hat2_y_mean_std.csv +2 -0
- molSimplify/python_krr/hat_X_mean_std.csv +6 -0
- molSimplify/python_krr/hat_feature_names.csv +1 -0
- molSimplify/python_krr/hat_krr_X_train.csv +5205 -0
- molSimplify/python_krr/hat_krr_dual_coef.csv +1 -0
- molSimplify/python_krr/hat_y_mean_std.csv +2 -0
- molSimplify/python_krr/sklearn_models.py +34 -0
- molSimplify/python_krr/y_train_TS.csv +535 -0
- molSimplify/python_nn/ANN.py +198 -0
- molSimplify/python_nn/__init__.py +0 -0
- molSimplify/python_nn/clf_analysis_tool.py +125 -0
- molSimplify/python_nn/dictionary_toolbox.py +49 -0
- molSimplify/python_nn/ensemble_test.py +309 -0
- molSimplify/python_nn/hs_center.csv +26 -0
- molSimplify/python_nn/hs_scale.csv +26 -0
- molSimplify/python_nn/ls_center.csv +26 -0
- molSimplify/python_nn/ls_scale.csv +26 -0
- molSimplify/python_nn/ms_hs_b1.csv +50 -0
- molSimplify/python_nn/ms_hs_b2.csv +50 -0
- molSimplify/python_nn/ms_hs_b3.csv +1 -0
- molSimplify/python_nn/ms_hs_w1.csv +50 -0
- molSimplify/python_nn/ms_hs_w2.csv +50 -0
- molSimplify/python_nn/ms_hs_w3.csv +1 -0
- molSimplify/python_nn/ms_ls_b1.csv +50 -0
- molSimplify/python_nn/ms_ls_b2.csv +50 -0
- molSimplify/python_nn/ms_ls_b3.csv +1 -0
- molSimplify/python_nn/ms_ls_w1.csv +50 -0
- molSimplify/python_nn/ms_ls_w2.csv +50 -0
- molSimplify/python_nn/ms_ls_w3.csv +1 -0
- molSimplify/python_nn/ms_slope_b1.csv +50 -0
- molSimplify/python_nn/ms_slope_b2.csv +50 -0
- molSimplify/python_nn/ms_slope_b3.csv +1 -0
- molSimplify/python_nn/ms_slope_w1.csv +50 -0
- molSimplify/python_nn/ms_slope_w2.csv +50 -0
- molSimplify/python_nn/ms_slope_w3.csv +1 -0
- molSimplify/python_nn/ms_split_b1.csv +50 -0
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62
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63
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1.98410626228,1.98410626228,"1.98441036616"
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64
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1.98214971289,1.98214971289,"1.982479348"
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65
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2.05281556854,2.05281556854,"2.05272978854"
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66
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2.07975141363,2.07984523668,"2.03001610333"
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67
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1.96634194694,1.97379077157,"1.94770844764"
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68
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1.96107999858,1.96886544624,"1.94173469189"
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69
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1.92039100599,1.92037473815,"2.45458418244"
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70
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1.92330766577,1.92342031342,"2.01582109172"
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71
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2.03784706491,2.03773239192,"2.04000578294"
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72
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2.4602275854,2.46023454378,"2.46167058674"
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73
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2.02420578708,2.02423042404,"2.095847167"
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74
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1.92096103684,1.92088335787,"1.92106155575"
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75
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1.99416499552,1.99418535036,"1.99418514391"
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76
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1.98729179107,1.98728742976,"1.98725697148"
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77
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78
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2.264779222,2.26483646524,"1.90464250691"
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79
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2.40929691839,2.4092318258,"1.94484985588"
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80
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1.98359658594,1.98379074139,"1.93482514729"
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81
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2.06529517166,2.06530773533,"1.95026374746"
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82
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1.98133764127,1.98134715213,"1.92985353527"
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83
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84
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2.09850434214,2.0985043284,"2.100700176"
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85
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2.10646009792,2.10645901277,"2.10807163532"
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86
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1.98395825731,1.98395825731,"1.9843575902"
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87
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1.98896701506,1.98896701506,"1.98933125712"
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88
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2.49672309142,2.49650422094,"2.50937781895"
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89
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91
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92
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95
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1.89662298355,1.89660738689,"2.0612384287"
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97
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98
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99
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100
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101
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102
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2.37438114315,2.37442703634,"2.04853786135"
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103
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104
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1.96156778885,1.96156778885,"1.9529890015"
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105
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106
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107
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108
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109
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110
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112
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114
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222
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225
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228
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232
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255
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263
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265
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469
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1.87487932431,1.87453230118,"2.3538212778"
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470
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1.97971343105,1.97967168317,"1.91394389577"
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471
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472
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473
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474
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2.10077113836,2.10070863996,"1.97985443924"
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475
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476
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2.06514407192,2.06553911312,"1.96191687746"
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477
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1.96219709862,1.96219709862,"1.96966244725"
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478
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1.96193779885,1.96193779885,"1.96655679587"
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479
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1.90295036014,1.90292191764,"2.07112969916"
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480
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1.92252721269,1.92252356431,"1.9102974719"
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481
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1.96564112091,1.96564112091,"1.96537276913"
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482
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1.97699539622,1.97699539622,"1.97748646443"
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483
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1.95942442862,1.95942442862,"1.95919365233"
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484
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2.04227360038,2.04219101118,"2.04470762206"
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485
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1.93727668421,1.93725943822,"2.33344815172"
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486
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2.51117321019,2.51106575575,"2.50658762814"
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487
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1.95609018731,1.95591735082,"1.95596402172"
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488
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1.95137138296,1.95118151645,"1.95125430237"
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489
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2.11709315036,2.11689410104,"1.94295689537"
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490
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1.91822983759,1.91813847655,"1.91807251844"
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491
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2.12575385135,2.12524986435,"1.93997367408"
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492
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1.9223995143,1.92236544682,"1.92236367571"
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493
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1.87649216129,1.87624022761,"1.95166193261"
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494
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1.86841585351,1.86819532318,"1.96198884365"
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495
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2.12025304828,2.1201934568,"1.95484168704"
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496
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1.97019712741,1.9701973796,"1.97019690305"
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497
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1.95409649267,1.95416122792,"2.02236598212"
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498
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1.97197847381,1.97198241521,"1.97198546175"
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499
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2.02472137751,2.02483314628,"2.0257712128"
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2.05134418526,2.05140935571,"2.10650903064"
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501
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2.02753880182,2.02753261379,"2.09631175904"
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502
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1.92270559133,1.92273318171,"1.92270926518"
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503
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1.9249864592,1.92497838135,"1.92147410076"
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504
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1.94148688494,1.94145676495,"1.949568555"
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505
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1.9361202868,1.93613672682,"1.96090739774"
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506
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2.25667228094,2.25672428057,"1.93822865551"
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507
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1.94181310409,1.94278365171,"1.94238147702"
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508
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2.0304974749,2.03132634707,"2.02926772146"
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509
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2.41012915268,2.41105848602,"2.03761290899"
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510
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2.25442491524,2.25450940693,"1.94488144795"
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511
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1.94170907003,1.94172236838,"1.92800473347"
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512
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2.44528180177,2.44144024776,"2.45615745551"
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513
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2.41282348817,2.41282235854,"2.41282290276"
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514
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1.94442116952,1.94307956314,"1.91545140227"
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515
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1.92174145433,1.92165951626,"1.92170337697"
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516
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1.99377498194,1.99377373407,"1.95597075097"
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517
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1.99500091398,1.99500015218,"1.95853081994"
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518
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1.96646462384,1.9664354564,"1.91007802342"
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519
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2.11863674333,2.1186580041,"1.95171920513"
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520
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1.953508806,1.95348768059,"1.930115499"
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521
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2.08041630721,2.08125457193,"2.37332452023"
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522
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2.08932647404,2.09077821793,"2.38139324343"
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523
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2.08741868727,2.08836117625,"2.37946348576"
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524
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1.88497555997,1.88461398577,"2.34753342359"
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525
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2.15840161815,2.15625224923,"2.13013821527"
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526
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1.89469842808,1.894341017,"2.34170933825"
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527
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2.15177181607,2.14983169023,"2.1253595757"
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528
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1.9553929712,1.95533056118,"2.0083601895"
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529
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2.06925487755,2.07099393974,"1.97174800575"
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530
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2.4066624647,2.40666147339,"2.4066618709"
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531
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2.29001643556,2.29003314784,"1.91476158435"
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532
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2.00354930716,2.00354930716,"2.0035914941"
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533
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2.06763838201,2.06774612248,"2.02922314945"
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534
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2.28470960099,2.28472988066,"1.91066071656"
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535
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2.05631892253,2.05641151094,"2.027554957"
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536
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2.00286073938,2.00286073938,"2.00304570664"
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537
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2.31111537034,2.31097249451,"1.92552824773"
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538
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1.97786063718,1.98885500109,"1.95841437881"
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539
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1.92054169872,1.91906341594,"2.41624594783"
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540
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1.92028325683,1.92000604759,"2.01865978199"
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541
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1.92049649845,1.91924091008,"2.41110190123"
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542
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1.91689802231,1.91717291481,"2.02141520118"
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543
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2.45036684968,2.4505660285,"2.45038452981"
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544
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2.45184789021,2.45194010984,"2.45211720276"
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545
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1.98886688459,1.98886742372,"1.90598248733"
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546
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547
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2.00779824531,1.99776476302,"2.06851970479"
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548
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1.95024664341,1.9502011123,"1.94788793881"
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549
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1.92150421901,1.92152299227,"1.92152079102"
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550
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551
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552
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553
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2.40342136372,2.40341903701,"1.94981640652"
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555
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556
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557
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2.1090891725,2.10882241738,"1.97898546576"
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558
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559
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560
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561
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1.99015037547,1.99015005795,"1.94353011222"
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562
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563
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564
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565
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566
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567
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1.96848586138,2.1473188892,"1.95322234048"
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568
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569
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1.97425447658,1.95801374914,"1.95311698754"
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570
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1.96609129973,2.0340359457,"1.93385120405"
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571
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2.04439046901,1.94793898724,"1.98721770808"
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572
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573
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574
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575
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2.06240083405,2.08614639923,"2.06439300351"
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576
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2.05361749269,2.32849527354,"2.09940409043"
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577
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1.97107576348,1.93950948788,"2.03321455179"
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578
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579
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580
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2.04891759619,1.96426519158,"2.15940351282"
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581
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582
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583
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584
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585
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586
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587
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2.168110362,1.88200612313,"1.9942093709"
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588
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589
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1.95598538119,2.1077649094,"1.99157425369"
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590
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593
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2.0812238652,2.06019515199,"2.07910690801"
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594
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1.89983021327,2.29084234601,"1.99299389588"
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2.00512965542,2.00971592903,"2.00549440903"
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1.97668214686,2.3189805348,"1.98653134756"
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2.121815754,2.03070795756,"2.0972194395"
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1.8559319099,2.12264455234,"2.06552241856"
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1.90276939979,2.03173211852,"2.0245009642"
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1.9447560558,2.02384409693,"1.97951983906"
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2.02405905325,2.07449602521,"1.99963165259"
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1.95428707272,1.94683184661,"2.00247856753"
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1.96352825103,2.06322682341,"1.97322997856"
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1.98611844903,1.93926426993,"1.97614368225"
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621
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622
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623
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624
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627
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628
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1.96942656722,1.97000305276,"2.01461859949"
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629
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630
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631
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1.9493552719,1.9493553636,"1.98995777788"
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2.09906566336,1.91950756381,"2.04739794856"
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1.96885046003,2.07633891823,"1.944903269"
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2.06962559902,2.06501671195,"2.02816206202"
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1.94828517759,2.05890329471,"2.01012392897"
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2.07135535203,1.99266991051,"2.09446399203"
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1.99287192898,2.00385642262,"1.98437185049"
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2.1194137805,2.11920516504,"2.00501817628"
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2.07471493618,2.03445044239,"2.06771343636"
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1.98976944279,1.85932800121,"1.94435255218"
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663
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2.0470429626,1.99881135759,"2.21684586471"
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664
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665
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2.06610679448,2.18991279185,"1.95598125031"
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669
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1.9989450028,2.00232027193,"1.94947716806"
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670
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2.5844178378,2.08309318967,"2.10261036296"
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671
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1.91084406109017,1.91148448420308,"1.972213716"
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864
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1.90675026311466,1.90644910176941,"1.97594842851"
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865
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2.03867976397818,2.03868304194045,"2.05234809522"
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866
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2.00619194632187,2.00562021485295,"2.11863041301"
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867
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2.00911149886325,1.99253979586779,"1.96274052035"
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868
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2.00624594062496,2.00507194466017,"1.95129590569"
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869
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2.00370085379498,2.00369730927573,"1.93797657552"
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870
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2.02943895153434,2.03052837588642,"1.92693023708"
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871
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1.88791137435374,1.88791137435374,"2.16809960825"
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872
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1.95025650600658,1.94852707024001,"2.0363017311"
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873
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1.93417237525506,1.93414059248629,"2.01471105061"
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874
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1.90017746268869,1.90021747388056,"1.93378854689"
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875
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1.89428558062697,1.89425228522877,"1.94307062128"
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876
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2.12586891701207,2.11061594311695,"2.0090246936"
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877
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1.87401970150873,1.87401970150873,"2.16094432288"
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878
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2.12857481713977,2.11289376849326,"2.02133289425"
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879
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1.86084359045716,1.86084359045716,"2.02676950758"
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880
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1.9366311367857,1.93662265237747,"2.08332146644"
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881
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2.17834941736506,2.17834941736506,"1.94170873185"
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882
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2.00265767093338,2.00253789292091,"1.91603061537"
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883
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2.53710105021191,2.6599301037677,"2.00471868851"
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884
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1.93242062004028,1.93237779883359,"2.07182520156"
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885
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1.99396463715338,1.99396463715338,"2.00482732647"
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886
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1.93097898219194,1.93097468028926,"2.02523358752"
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887
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1.99899664827427,1.99899664827427,"1.90333191181"
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888
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1.98186115025726,1.98186115025726,"1.90987212269"
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889
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2.00109072226789,2.00105828962876,"1.93460655636"
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|
890
|
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2.02440755630216,2.02505288162392,"1.93057849332"
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891
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2.09227382556548,2.0930029835109,"1.92784227646"
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892
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2.01648843878191,2.01614212379173,"1.92870798923"
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893
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1.95291618651528,1.95120508532894,"2.11893441082"
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894
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2.52754526641111,2.57295871331799,"1.9986274532"
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895
|
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2.05333296084552,2.0653759032859,"1.9207552889"
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896
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1.93733953186318,1.93513224253531,"2.11969868816"
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897
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2.07773704440779,2.09375710386482,"1.91731990941"
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898
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1.92665525020162,1.92665710396667,"2.03029860308"
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|
899
|
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1.8782670000012,1.8782670000012,"1.87826700002"
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900
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2.17956191842535,2.17956191842535,"1.94539933239"
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901
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1.88209793864793,1.88209793864793,"1.97055816822"
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902
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2.01335957433369,2.01335957433369,"1.8956246682"
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903
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2.01304202996628,2.01304202996628,"1.8931875304"
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904
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2.18015768340163,2.18015768340163,"1.94931668866"
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905
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2.04062756540393,2.04062756540393,"1.90144195091"
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906
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2.16984805835612,2.16984805835612,"1.92619486616"
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907
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1.89449753001979,1.89295510315228,"2.05637890469"
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908
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1.95141618036172,1.95202415825295,"2.03465659801"
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909
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1.95329318820827,1.95319261348216,"2.03406099328"
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910
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1.88042644067923,1.87875551822268,"2.06463942252"
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911
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1.92677389779372,1.92677645533958,"2.04396074294"
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912
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2.53977322576286,2.58195728567655,"2.00247152588"
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913
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2.53977322576286,2.58195728567655,"2.00247152588"
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914
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1.98338834812571,1.98338834812571,"1.9816102682"
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915
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2.01557972315521,2.01557972315521,"1.89618261611"
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916
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1.9452836047224,1.94539915923504,"2.00279786324"
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917
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2.04502725723451,2.04510350040779,"1.90742347171"
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918
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2.03819556846968,2.03819556846968,"1.88743571228"
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919
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2.03756202383362,2.04267674294467,"2.17179948059"
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920
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2.01965955903366,2.02497564694133,"2.17439471664"
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921
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1.95933436810712,1.95933436810712,"1.922583198"
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922
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2.06887364470725,2.06894789559033,"1.9286170292"
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923
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2.06307771127012,2.06440992418144,"1.91316771466"
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924
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2.03029955613738,2.02375137025517,"2.00511261587"
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925
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2.02160239720535,2.03058810483098,"1.93087843259"
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926
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2.01731975096954,2.0226638245034,"1.9327986667"
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927
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2.05014899928206,2.05009070086341,"1.90326477938"
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928
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1.90519459398084,1.90519459398084,"1.97818264571"
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929
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1.91146481456785,1.91146481456785,"1.97988515283"
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930
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2.17696274176129,2.17696274176129,"1.93924563901"
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931
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2.1765276317002,2.1765276317002,"1.93564924423"
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932
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1.94064774631624,1.94064774631624,"1.9165740825"
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933
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1.94156278981941,1.94156278981941,"1.91145394137"
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934
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2.0553640293005,2.05479609912299,"1.93817708346"
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1.94475062488135,1.94481196664296,"2.03512563861"
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1.94178566107435,1.94179518652322,"2.0348048343"
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937
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1.97563695751668,1.97553236841331,"1.92617512727"
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2.06069370770406,2.06076376109038,"1.93315679082"
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939
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1.95153493730448,1.9466091960657,"1.90772626453"
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940
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1.97721651145599,1.97710336949824,"1.9325189222"
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1.96110704876636,1.96115387152748,"2.02031147765"
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2.02310735800607,2.02309516398216,"1.90973712536"
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2.01288128287999,2.01286894003416,"1.91216069362"
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1.98528676498337,1.98528676498337,"1.89333178623"
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1.96700125211032,1.96535623560441,"2.0315855212"
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1.89871340333917,1.89871340333917,"1.9766522798"
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2.05715613092071,2.05715613092071,"1.95043215701"
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1.97474417585536,1.97077551962912,"1.89866569141"
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1.99051983881187,1.99051983881187,"1.88614669208"
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950
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1.96259790641996,1.95802912614758,"1.90319865131"
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951
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2.04090588819303,2.03336770471942,"2.0187010539"
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952
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2.17582572997876,2.17582572997876,"1.93481599822"
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953
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2.04301490478455,2.03580072006477,"2.0222146528"
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954
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1.95713691525293,1.95713691525293,"1.92238741817"
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955
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2.03357515668468,2.03311151873021,"1.94547438709"
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956
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2.04767177004046,2.04749660690049,"1.9429025807"
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957
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1.942189621822,1.94219624415061,"2.01190342203"
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958
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1.83348826153546,1.83348826153546,"2.01150965699"
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959
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1.91489269618675,1.91493937329176,"2.05323833387"
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960
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2.53993113602182,2.60284789195302,"2.00333993306"
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2.04205156326209,2.04286067069752,"1.91974511"
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2.01848273020594,2.01847960625749,"2.03980980654"
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963
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1.98079380205692,1.98243398088577,"1.93740689154"
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964
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2.03553821854243,2.0362097020879,"1.92337770869"
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1.99419306910188,1.99419306910188,"1.87375115543"
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966
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1.99314490333596,1.99314490333596,"1.8796490766"
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967
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1.98804160833631,1.98707357261209,"2.11852331177"
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968
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1.97082780736593,1.97069421069174,"1.90916600786"
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969
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2.17449542638488,2.17449542638488,"1.93231849014"
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970
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2.00894281226085,2.00894281226085,"1.88595403577"
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2.01074350392411,2.01074350392411,"1.88832904633"
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2.01211793759318,2.01211793759318,"1.89074528891"
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2.04975601507868,2.05076507940861,"1.91623507281"
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1.94205018065386,1.94311115145492,"1.9562806417"
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1.91392615500142,1.91392792560868,"1.91049500085"
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1.98291525711854,1.98138914255784,"2.02694857257"
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1.97828451097912,1.97828451097912,"1.97377246145"
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978
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1.94172614846717,1.94179332351582,"2.00645418449"
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979
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2.05445824908239,2.05445824908239,"1.94391255279"
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980
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1.88770370342495,1.88772638339686,"1.95228833029"
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981
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1.95007391974529,1.9502404923268,"2.0275070459"
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982
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1.84868385365602,1.84868385365602,"2.02062210104"
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983
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1.84584443370809,1.84399317906332,"1.9576797991"
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984
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1.8937764453297,1.8937764453297,"2.16966733542"
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985
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2.03051062073475,2.03051062073475,"1.89061931967"
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986
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1.8534782095895,1.85203620344054,"1.94638807084"
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987
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1.85455440942172,1.85455440942172,"2.02372507723"
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988
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1.9958238468975,1.9958238468975,"1.91055085259"
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989
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2.5409975079554,2.61186907798749,"2.00429205522"
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990
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2.00937490260731,2.00937490260731,"1.906832734"
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991
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1.9884153958518,1.98464801621614,"1.89432933791"
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992
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1.98841736814908,1.98841736814908,"1.98923480523"
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993
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1.99185844774797,1.99185844774797,"1.9972254487"
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994
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1.87720669364672,1.87720669364672,"1.96830311646"
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995
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2.12301565214519,2.12547143226798,"1.92094248403"
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996
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2.03069547541222,2.03066779346791,"2.04971176203"
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997
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1.9181120467712,1.91903498229305,"1.96789111206"
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998
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2.02728977374232,2.02724211371891,"2.04755184885"
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999
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1.94123158311022,1.9363122321117,"1.91218209249"
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1000
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2.09296364627768,2.09310495160173,"2.17442369515"
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1001
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2.01968805923065,2.02026950116107,"1.93401586566"
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1002
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1.97798590916481,1.97798590916481,"1.90134727302"
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1003
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1.96899711105903,1.96899711105903,"1.90978229626"
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2.00317130526927,2.0031348868763,"1.93714319512"
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1005
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1.92844362493872,1.92958683917838,"1.96272766176"
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1.99962609629534,1.99958184616975,"1.93343617333"
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1007
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2.0026772672649,2.00254249462608,"1.93626305913"
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1008
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2.0047533193067,1.98365537132978,"1.97319492336"
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1009
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2.17906429521872,2.17906429521872,"1.95726274311"
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1010
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2.1793872270224,2.1793872270224,"1.95332221426"
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1011
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2.01070736027744,2.01070736027744,"1.90037607222"
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2.17222022285341,2.17222022285341,"1.92926147587"
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1013
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1.93797604890623,1.93802707274706,"2.01040897144"
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1014
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1.92767478104721,1.92722385158724,"2.02510705756"
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1.88096275893459,1.88097153158805,"1.96146583862"
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1016
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1.93074036489519,1.93029354332312,"2.01957459879"
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1017
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1.90485509742162,1.90484304201863,"1.92271980017"
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1018
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1.96685515293308,1.96685515293308,"1.91601125092"
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1019
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1.90985811437574,1.90969795609913,"1.91613209753"
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2.13529964652772,2.10107511911882,"1.99431965483"
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1021
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1.86728852092055,1.86728852092055,"2.15851868914"
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2.02679542407533,2.02653047839626,"1.91184010056"
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1.93332690182839,1.93332159711071,"2.06391490476"
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1024
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2.01439727447406,2.01427267325293,"1.91398942097"
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1.93670928048715,1.93670365609306,"2.0559279756"
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2.0461716099558,2.0461716099558,"1.90374080258"
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1.9738072415418,1.9738072415418,"1.96742470865"
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1.97230109098266,1.97230109098266,"1.96160446518"
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1.96906782880802,1.96906782880802,"1.91621231554"
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1030
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1.93189491510264,1.9266800316702,"1.9164148578"
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2.05208532222173,2.05495383248957,"2.17013267757"
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1.88405714616741,1.8863675591444,"1.91695085805"
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1033
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2.06329213640495,2.06459233824542,"2.16913968181"
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1.89753892363281,1.90147456647831,"1.90685082024"
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1035
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1.91747415315881,1.91747667512348,"2.04172260889"
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1036
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2.03275724911939,2.02617598769177,"2.00846364035"
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1037
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2.01397153206194,2.0134231203252,"1.93539531667"
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1038
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1.92211107681797,1.92211622795702,"2.03589829777"
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1039
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2.03009516857076,2.03710263701782,"1.92660511267"
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1040
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2.03912895155525,2.04803559582394,"1.92365759468"
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2.07086089247691,2.07139973992688,"2.16836473813"
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2.00032750192153,2.00030258285038,"1.9339162861"
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1.90806615053444,1.90869809108812,"1.89944130225"
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1044
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2.18189045223206,2.18189045223206,"1.94216454459"
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1045
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1.93256076013389,1.91695819497674,"2.11570824512"
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1046
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2.18278489711645,2.18278489711645,"1.94549964312"
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1047
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1.93997596279585,1.93997596279585,"1.92376023198"
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1048
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1.93960898348586,1.93960898348586,"1.92115475929"
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1049
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1.95441921353097,1.95442076086151,"2.03330502777"
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1050
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1.97864466430403,1.97855179310524,"1.93928757801"
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1051
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1.89293827557159,1.89296520326137,"2.07461342534"
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1052
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1.8808261930439,1.8808261930439,"2.16591681515"
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1053
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1.93501711005162,1.93500445336157,"2.02049131163"
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1054
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2.03286962191004,2.03288220543483,"1.90742403985"
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1055
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1.93540717242205,1.93540765382929,"2.09692436142"
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1056
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1.99967208539539,1.97323560805572,"1.98542617522"
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1057
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2.04100132598805,2.04105459355635,"1.90528954623"
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1058
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2.03995679354535,2.03995679354535,"1.88605296508"
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1059
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1.97002683877749,1.96870629068147,"2.11860147965"
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1060
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1.94263120905972,1.94263120905972,"1.89612750917"
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1061
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2.05037083453721,2.05045309679074,"1.90495327351"
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1062
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1.99357384782039,1.99329925735672,"1.91876152773"
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1063
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2.02994031526469,2.02994031526469,"1.89187021347"
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1064
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2.01587859776853,2.01587859776853,"1.89736488981"
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1065
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2.02772662565857,2.02142318367917,"2.00186606761"
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1066
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2.1771303493433,2.1771303493433,"1.93823384854"
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1067
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2.00405812893623,2.00030622588451,"1.8902204846"
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1068
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1.98000525295581,1.97997223550344,"1.94632472416"
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1069
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1.90348033405153,1.90351975863722,"2.0633725572"
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1070
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2.01219337468974,2.0168950594337,"1.93592572069"
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1071
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2.00187227714565,2.00179895210556,"1.9354222276"
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1072
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1.86718643264816,1.86718643264816,"2.03019688932"
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1073
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1.93873883789628,1.93874610332744,"2.01606193399"
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1074
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1.89293809009435,1.89293809009435,"1.97468937762"
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1075
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1.94184635199246,1.94184635199246,"1.90637942682"
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1076
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2.01256860229278,2.01256860229278,"1.89803244377"
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1077
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1.94184635199246,1.94184635199246,"1.90637942682"
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1078
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1.94743969860429,1.94758190286057,"2.03525050037"
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1079
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1.94967586527788,1.94996685549982,"2.03507046508"
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1080
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1.93829726091089,1.93875233184865,"2.03525819966"
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1081
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2.02413390519793,2.02406773757161,"2.04516415089"
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1082
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2.02120548177461,2.0211759498018,"2.04249915373"
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1083
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1.95973386766382,1.96089589081166,"1.94759183568"
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1084
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1.92625650346676,1.92423308431271,"2.11899788641"
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1085
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1.99498860064643,1.99498860064643,"1.86828427864"
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1086
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2.06469484026056,2.0647193355697,"1.99564286685"
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1087
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1.97403756115987,1.97392500942885,"1.92016537379"
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1088
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2.07095782027771,2.07097612185823,"1.99339651537"
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1089
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1.97241453128636,1.97228135887872,"1.91451442478"
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1090
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1.99285016502143,1.9928651676006,"1.91755172438"
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1091
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2.0025027114551,2.00253322104054,"1.91477272022"
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1092
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2.03838794193721,2.03090225594482,"2.01523265458"
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1093
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2.03562581986003,2.02856086076368,"2.0118071287"
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1094
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1.94868974649308,1.94882853448849,"1.99933866608"
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1095
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1.99640862014578,1.99640862014578,"1.90292991525"
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1096
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1.97928215513651,1.97928215513651,"1.90976859827"
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1097
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1.93248673408784,1.93092968050909,"2.04124703594"
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1098
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1.93090070787,1.92947840381,"1.93092035899"
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1099
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1.96629202921,1.96767328605,"1.93244354851"
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1100
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2.4665788655,2.54750666357,"1.88490618083"
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1101
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2.04085050505,2.03559328481,"1.96967839316"
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1102
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2.27630077271,2.06534654469,"2.04857927852"
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1103
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2.39756235631,2.4277685985,"1.92627364502"
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1104
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2.14386181592,2.04153516153,"2.0846191702"
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1105
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1.98586962227,1.98461971662,"2.00506426062"
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1106
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1.87186856371,1.93894045727,"1.99953353408"
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1107
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2.08637314247,2.24153809308,"1.89492977002"
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1108
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2.14685861109,2.14685861109,"1.93523268536"
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1109
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2.04419869464,2.28805344668,"1.95251750258"
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1110
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2.06920705059,2.07937224891,"2.21730553934"
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1111
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1.92678129042,1.93403867598,"1.91184469454"
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1112
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1.95668437406,2.05261251687,"2.02922913607"
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1113
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1.96750147135,1.90072753915,"1.9027963351"
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1114
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1.81710851618,2.6077395619,"1.92150337975"
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1115
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2.14167004267,2.00257587603,"2.43676274941"
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1116
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1.96454993351,1.88675923939,"1.91541183258"
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1117
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2.34326100082,1.97479124994,"2.10798570308"
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1118
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2.44058497117,1.99127364676,"2.06710230608"
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1119
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1.98126121736,1.89338101856,"2.0303937676"
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1120
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2.48118710023,2.18506940557,"1.93459337239"
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1121
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1.91870075726,2.44549504803,"1.90976586144"
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1122
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2.39619530457,2.29590177487,"2.03077128537"
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1123
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2.04224453607,1.91953966186,"1.85023106462"
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1124
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2.15414262141,2.27837789435,"2.14777506293"
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1125
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2.33224905231,2.09824723217,"1.92226865897"
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1126
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2.25445590771,2.2906530837,"1.92548329444"
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1127
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2.20311104583,2.02158571102,"2.10593081885"
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1128
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2.32681387319,2.11988676717,"2.0090839985"
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1129
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1.78899575937,2.10720478274,"2.06926552072"
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1130
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2.01458131014,1.96807828334,"1.93033426744"
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2.3968062884,2.35554715889,"2.4227036413"
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2.51435644027,1.86438251248,"2.42179710788"
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1133
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2.22243881822,2.02219547676,"2.11822591564"
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2.58881022642,2.23072736805,"1.91857329873"
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2.04066325885,2.04727929956,"1.99111876994"
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2.37898366903,1.91129743898,"1.99548320348"
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2.35445054767,2.10971874402,"2.04029408123"
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2.09164823607,2.03235973749,"2.13639184233"
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2.10066503372,2.34031353824,"1.85674155227"
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2.45327958537,2.06913126019,"1.9918433049"
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2.71922388266,2.71922388266,"2.15654137819"
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2.84449676198,2.2470147164,"1.9280726403"
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2.31092571645,2.00512607005,"2.142662295"
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1.91233336823,1.91233336823,"2.00772532529"
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2.01932323434,2.136956311,"2.01660662133"
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1148
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2.34646815881,1.98122977673,"1.95284744018"
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1149
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2.16257259044,1.96335430548,"1.96762613386"
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1150
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2.333872647,2.12846298649,"2.40681526636"
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1152
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2.28756085425,1.98139400017,"2.11970807611"
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1.85214677527,1.98008752682,"2.51905370704"
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2.17160537901,1.91775893579,"2.64554365512"
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2.22762615224,2.09984501437,"2.02452932589"
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2.11458895306,2.10420905866,"2.38392066883"
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2.01970238929,2.01970238929,"2.33108615669"
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1167
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1168
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1170
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2.07442154241,1.93692859755,"1.96174161937"
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1.86063605864278,2.10514244492989,"2.03555987117"
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1175
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2.0278096966181,2.02781750167646,"1.93461771568"
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1.92395172141625,1.91024206873869,"1.9346628647"
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1177
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1.90449283660603,1.90456039799149,"1.94116162857"
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1178
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2.0669653247,2.06705518462,"2.13533101183"
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1179
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1.98975578943059,1.98993961523109,"2.04368108786"
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1.88618586135887,2.03412057043183,"1.93516800956"
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1.88516742748,2.37096590613,"2.05529071994"
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2.14319400867,2.12947053611,"2.13359103196"
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1.95429498805951,1.9542847960996,"1.93610042365"
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1.96485602247901,1.96468292232229,"1.9688568894"
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1.96841938921943,1.96843129212542,"1.97587445096"
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2.30491310374,2.35812982895,"2.03928838594"
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2.13060424562,2.09030530085,"2.0926532677"
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1.95963566371154,2.11280213623808,"2.14635983826"
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1189
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2.09454031636,2.09739797579,"2.08129965732"
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1.93329602066325,2.05634175526766,"2.12566786698"
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2.06189677642,2.06477999672,"2.0950508185"
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1.99831953374165,1.93733356281538,"1.95425998613"
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1.87136671842,1.99801799464,"1.9439679607"
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1.96655970103917,1.97166409876162,"2.04109121973"
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1198
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2.1153184267685,2.08768541883944,"2.05095493119"
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1.92171762068,1.92260678303,"2.02550873342"
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1.98563938951008,1.985141113415,"2.13738368371"
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2.02506308240098,2.02507698439008,"2.02504531917"
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2.00479252471383,2.00479533351396,"2.03177709389"
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1.95112167742136,1.95089229177101,"2.03804364821"
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2.02920933497816,2.02926049710875,"1.93710961642"
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1.94930716220149,1.92900652971168,"2.02662763889"
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1.88624746770987,2.17365674256684,"2.04545494294"
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1.98089284517095,1.98086949233823,"2.11214719508"
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2.09165435469,2.0334075407,"2.10395658138"
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1.9829193955,1.97940078748,"2.04947941614"
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2.05249367353838,1.92958032119796,"1.9894963564"
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1.98335517889,1.98111756433,"2.03010061931"
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2.11722161155182,2.11712984873629,"1.92790723768"
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1.87856165049442,2.22718322631192,"2.02274467278"
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2.03710829513,2.03754852407,"2.06539272373"
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2.08883283714349,2.08764059449153,"2.09188525384"
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1.97801623858,1.97908159404,"2.01207565261"
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1.99809694522844,1.99798126077122,"2.16082605358"
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1.93401669090946,1.93386660949992,"1.9724796896"
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2.18430377378,2.2197555281,"1.97472730337"
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1.98625811642,2.0268810823,"2.0582719352"
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1.94441582195592,1.94392385958072,"1.96749705893"
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1.97167541439989,1.97170475664251,"2.27494655987"
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2.13685245261613,1.96156117830688,"2.04679981861"
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1.92563825121891,1.92552097159276,"1.92560287389"
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2.2070813649,2.01926459147,"2.14967018662"
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2.03498537606311,1.98573264924649,"2.01749980656"
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1.97525427676499,1.97525387099912,"1.97525434334"
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1.97904851669,1.98136097694,"1.9524248234"
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2.16594129206,2.168386359,"2.17226454047"
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2.09687691185378,2.09667949098781,"2.0930612995"
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2.07578860531534,2.07578860531534,"2.07349839235"
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2.07976515967,2.07976515967,"2.07453401942"
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2.07677930857033,2.07677930857033,"2.07619759366"
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1.98926471206622,1.98926471206622,"1.99222616379"
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1245
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2.1482255992691,2.1482255992691,"2.14808412332"
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2.0903251280471,2.09012524954521,"2.08591850337"
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2.09310940969895,2.09290551628899,"2.08892894359"
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2.08065779927,2.08065779927,"2.07486193027"
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1253
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2.14378957574956,2.14378957574956,"2.1436565154"
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1.99620353909987,1.9962095709175,"1.9950648458"
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2.08269750762281,2.08283238082486,"2.08104159115"
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2.10914481302549,2.10914481302549,"2.10630503554"
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1.99352662003605,1.99355683629151,"1.99242461809"
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1.99124723857098,1.99095438741746,"1.99016807514"
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1.98888982011176,1.98882396626044,"1.98784330883"
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2.07178300924306,2.0717914664384,"2.07104639619"
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2.07748163037506,2.07752880782635,"2.07623072524"
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1264
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2.13942269241399,2.13942269241399,"2.13931653916"
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1265
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2.09530100925865,2.09530100925865,"2.09299666064"
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1266
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2.10041975250309,2.10041975250309,"2.09789272419"
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1267
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2.0808350213,2.0808350213,"2.07998316045"
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1268
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2.06563202823679,2.0656152415031,"2.06559738345"
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1269
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2.06003024552784,2.06001892973822,"2.05909061467"
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1270
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1.9845759880468,1.98458095374574,"1.98697523625"
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2.09099758395188,2.09099758395188,"2.08934222055"
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2.08762151081491,2.08762151081491,"2.08577306538"
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1273
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2.15750114338798,2.15750054411328,"2.15976732694"
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2.1540045253666,2.15401439264565,"2.15649140004"
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1275
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2.02247167351389,2.02234701074828,"2.02284518827"
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1276
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2.07702667392,2.07702667392,"2.07539232698"
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1277
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2.15304808815126,2.15304808815126,"2.15284430826"
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1278
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2.13634724826766,2.13478889590889,"2.13487658486"
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1279
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2.14508967682815,2.14509028745817,"2.14810432751"
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1280
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1.99271098312252,1.99271098312252,"1.99568392359"
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1281
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2.08419096328253,2.08419096328253,"2.08270567371"
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1282
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2.01760963444057,2.0173958236436,"2.01927130558"
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1283
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2.015987476427,2.01585429815533,"2.01539065102"
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1284
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2.11010798759768,2.10517438855595,"2.1092684896"
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1285
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2.07410717625268,2.07410717625268,"2.0760219681"
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1286
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2.14405622340756,2.14249726819581,"2.14257041438"
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1287
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2.14001923380512,2.13852642360696,"2.13857421179"
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1288
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1.97802196000485,1.97802196000485,"1.97612891241"
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1289
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1.97802196000485,1.97802196000485,"1.97612891241"
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1290
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2.08643951625571,2.08621896602409,"2.08159620197"
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1291
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2.16521358188692,2.16520736902723,"2.16701039191"
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1292
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1.98624835824516,1.98624835824516,"1.98888892886"
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1293
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2.11395630034719,2.10877159557122,"2.11337795937"
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1294
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2.01098732133937,2.01078280807706,"2.0099402409"
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1295
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2.11877263122875,2.1128285975378,"2.11809180538"
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1296
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2.14817206952134,2.14677437324471,"2.1468601976"
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1297
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2.15256305726672,2.15116280094312,"2.15119365976"
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1298
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2.13384499516659,2.13384499516659,"2.13442852052"
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1299
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2.13108083253714,2.13108083253714,"2.13105170169"
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1300
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1.9739396610187,1.9739396610187,"1.97358901934"
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1301
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2.16303913067337,2.16303850690865,"2.16496845386"
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1302
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2.13,2.13,"2.13"
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1303
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2.14996985338316,2.14997799370437,"2.15270056347"
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1304
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2.16159364795587,2.15996650707624,"2.16006519808"
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1305
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2.15700967122192,2.15560249696078,"2.15564098651"
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1306
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2.07589866582959,2.07589866582959,"2.07788814957"
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1307
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2.12716020700472,2.12716020700472,"2.12721829394"
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1308
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2.07998801343549,2.07959955257177,"2.09064618249"
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1309
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2.09101568724436,2.09068099787185,"2.08550191812"
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1310
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1.96460579634464,1.96460001950693,"2.03990240236"
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1311
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2.08958067835368,2.08943421498953,"1.93118379537"
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1312
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2.01537130441016,2.02105007895598,"1.95467488629"
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1313
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2.00326920543883,2.00319682743936,"2.04624382691"
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1314
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1.98831367227757,1.98828573208375,"2.04236520067"
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1315
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2.03142137628448,2.03150566882397,"2.09044229953"
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1316
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2.0471552620675,2.0471719722599,"2.0839760569"
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1317
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2.06750201171167,2.06719407279797,"2.09614854434"
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1318
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2.05399991928214,2.0537325528882,"2.10211876182"
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1319
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2.08753737819949,2.08959204908009,"2.05753380454"
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1320
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2.08599764408089,2.08592761140784,"1.92818275711"
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1321
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2.06253077549183,2.0621181077945,"2.07792232721"
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1322
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2.0244692180471,2.02426761350363,"2.11553160644"
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1323
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2.03917236612117,2.03892189503346,"2.10865927066"
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1324
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2.10460450323079,2.10693757522721,"2.04114545225"
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1325
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2.09577582267616,2.09796776529795,"2.04944688224"
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1326
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2.19776682050839,2.19772719831415,"1.97996319158"
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1327
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2.19391246359118,2.19397709590024,"1.98212192224"
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1328
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2.16901590593125,2.16899708977833,"1.99274457341"
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1329
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2.10851109243675,2.10832935111047,"1.94882474774"
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1330
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2.10443440332123,2.10422891880232,"1.94501265775"
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1331
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2.0687510324823,2.06876569801715,"1.95983769288"
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1332
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2.16916526577792,2.16846498881172,"2.12437108406"
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1333
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2.07994815321165,2.07993526885339,"1.95507690069"
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1334
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2.0530379538409,2.05307576672511,"2.08716666826"
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1335
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2.13259549230754,2.13057555881571,"2.14251787831"
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1336
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2.14693234926349,2.1451319184876,"2.13603439005"
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1337
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2.20031408103425,2.20029857003569,"1.9779976803"
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1338
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2.09726343630151,2.09692195959312,"1.93768702895"
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1339
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2.08890205699384,2.08893739295702,"2.06717704818"
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1340
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2.10030390617752,2.100351010492,"1.95069580561"
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1341
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2.17869376469468,2.17837481596856,"2.11903229479"
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1342
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2.06555820754053,2.0655606496427,"2.07363708528"
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1343
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2.05901957081083,2.05904568071109,"2.08076738687"
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1344
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2.15840464951468,2.1576117096451,"2.13016254042"
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1345
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2.17772498667443,2.17770740888775,"1.98964598944"
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2.07999817340642,2.08191296418729,"2.06519215041"
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2.07622847928616,2.07615659303735,"2.07235672377"
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2.19004088332462,2.19001718680157,"1.9844497721"
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2.18461307662721,2.18456976533451,"1.98694479047"
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2.18706540115212,2.18659651625152,"2.11382645534"
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2.19486405571575,2.19443698679174,"2.10896968008"
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2.10127172817972,2.10117739461414,"1.94123515336"
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2.01546413226403,2.01548338464735,"2.09741808786"
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1.99970412253165,1.99971408334643,"2.10484755742"
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2.10090866462852,2.10058628209855,"2.08067424731"
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1.97550987330851,1.97547609425157,"2.04030407113"
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1357
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2.08915483624452,2.08915539638663,"1.95102945229"
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1358
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2.06337993560872,2.06336656804483,"1.95854946926"
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1359
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2.0752758401893,2.07523494275663,"1.95147812245"
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1360
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2.05262474430165,2.05267347050927,"1.96547407014"
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1361
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2.03426506506536,2.03427503939641,"1.97871790634"
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1362
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2.04310743437481,2.04311900823697,"1.97224579358"
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1363
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2.11095359382776,2.11141903548528,"1.93587996991"
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1364
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2.08810911502158,2.08806054070255,"1.94458011541"
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