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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63
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64
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69
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470
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674
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2.0088627154,1.96772401282,"2.18412064194"
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675
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2.0425388895,2.0425393029,"1.95560650375"
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2.10135071853,1.81897699846,"1.94674000928"
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2.47171930333,2.29624732616,"1.93400442329"
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2.03150670014,2.02362794133,"2.05221749618"
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679
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1.93469393569,2.140330721,"2.0207842548"
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680
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2.04843050837,2.13852081674,"2.09741129977"
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681
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2.07916073511,1.99193563528,"2.07040776648"
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682
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2.46464232562,2.4624433995,"2.01871878035"
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683
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2.0938137328,1.9113151618,"1.93081710137"
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2.02638641642,1.92806984391,"2.0374269274"
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685
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2.48917324668,2.16532733677,"1.93339696108"
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686
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2.22004760619,2.19189661226,"2.11925171534"
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2.26103454414,2.26103333564,"1.95399515404"
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1.99047127643,1.98208788628,"2.19607599834"
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1.96207700091,2.09041726564,"2.11962693852"
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1.97580193523,1.96740815112,"2.2102619547"
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2.09938426106,1.81357297483,"2.06618168385"
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1.98681420369,1.97990531349,"2.114689524"
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2.07269950854,1.93095956026,"2.08406265431"
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2.06146622891,2.060429325,"2.01181064259"
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2.06039303114,1.92133675945,"2.04164633016"
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1.9942575334,1.99932510916,"2.16306066729"
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2.0955062183,1.88215672094,"2.0083472294"
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2.13537293514,2.13767610129,"2.08958012089"
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2.05294064811,2.02927676686,"1.95060346482"
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2.0228642691,2.11701934222,"2.09447967102"
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2.11669393315,1.92369549878,"2.14404770621"
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2.48233692005,2.24504108477,"1.93334771375"
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712
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2.03826531362,2.04200413162,"2.04654710696"
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2.08774804654,2.12963894168,"2.08746144434"
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1.99176794738,1.97072695448,"2.15132287581"
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2.51715949708,2.51125284467,"2.04047777369"
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2.13133468134,2.09191642404,"2.1025894316"
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720
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1.98745651607,2.06340895889,"2.13770066424"
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2.17807496412,1.91533296826,"2.11080026284"
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722
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2.06020787045,1.98133713725,"2.11222725571"
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2.02628578696,1.9040603441,"2.04497887011"
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2.11027975063,2.02421219855,"1.92916752416"
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727
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2.64002039049,1.84272343402,"2.1455089063"
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728
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2.12196354152,2.02387542019,"1.9874823404"
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729
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2.52583290927,1.98844387979,"2.11172928661"
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730
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2.06108370839,2.06108370839,"2.31275493765"
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731
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732
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735
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2.00379676068,2.03854879762,"1.90887877676"
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2.36963760941,2.21769855708,"2.14205097579"
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740
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1.9819631326,1.97311195849,"2.12354987206"
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2.33176418809,2.25380102846,"1.95118793927"
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2.35594132633,2.41160361148,"2.15685763504"
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2.44902684529,1.8656667836,"1.9854338667"
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745
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2.45575216969,2.18002907723,"2.15723037676"
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2.34932951956,2.10540354898,"2.03479461963"
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2.08436440677,2.0070072364,"1.99166725388"
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750
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2.13578141147,1.99396306264,"2.43193304431"
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751
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2.1,2.19,"2.01"
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1.95396151832765,2.06576528537601,"1.90349991961"
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1.83905609009589,2.14284256352947,"2.10396032076"
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1.90590150616656,2.09432145512004,"1.92774201074"
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1.92946320576948,2.06615515428861,"2.28573616014"
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1.9675509552042,2.00244337695109,"2.22141155484"
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2.53884978107141,2.29067750054313,"1.93327175189"
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1.83697482052089,2.08546989214624,"1.93604006699"
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1.90114957319276,2.10547337992075,"1.99894633151"
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1.92707606909645,2.1604964268414,"2.10754207297"
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2.0793323928037,2.03376014454926,"1.92558846847"
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1.87101770456716,1.93873778451095,"1.94046561775"
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1.83808344458227,2.22774490061586,"2.13103224814"
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1.94618194874511,2.03599169585625,"2.13990998946"
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1.99195616261209,2.10645805263776,"1.98394615214"
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1.98447415329054,2.0826717867679,"2.15036953771"
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1.97403600611903,1.98720712306223,"2.19107062944"
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2.07616144928428,1.98558456017298,"2.16961905338"
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1.94312214811773,1.96532360124253,"1.93307251571"
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1.92022333517838,2.05641794375656,"1.9195767415"
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2.54674214550338,2.25895879901008,"1.93051444492"
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2.09649516343952,2.1155010759501,"1.96945905505"
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1.88774583025095,1.88790774001183,"1.95069852716"
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780
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2.02845052486684,2.04376927689818,"1.96509934545"
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1.88073677346416,2.0544694610432,"2.2583571577"
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2.55223629641292,2.16856147749516,"2.11489206857"
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783
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2.03445411440151,2.02278526085859,"1.97881941481"
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1.9596819350413,2.00420049196137,"2.17591921951"
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785
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2.14909078056,2.14909288611116,"2.14908051939"
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2.08225708501657,2.08209355700329,"2.08231024826"
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2.00578534138343,2.00578534138343,"2.00879034616"
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1.99948262728727,1.99948262728727,"1.99928228369"
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1.98848323610141,1.98848323610141,"1.9898796155"
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2.06893385163072,2.06900533343838,"2.06884636185"
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2.06135718407166,2.06137247735044,"2.06171482208"
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1.97886223681991,1.97886223681991,"1.9792691878"
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2.05354882883919,2.05313970047486,"2.05413145749"
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2.08066233712033,2.08074794048033,"2.08073898927"
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2.10476783745866,2.10523405399943,"2.10484734968"
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2.13076892943511,2.13051876275229,"2.13018699524"
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2.12993854260072,2.12997602588523,"2.12997428443"
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2.11164463817988,2.11228967341819,"2.11170437621"
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2.04870763857086,2.04868464611844,"2.0487379711"
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2.03528217021377,2.03524637524661,"2.03515873513"
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1.95934652771624,1.95934644195894,"1.89625843225"
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2.3958282708852,2.39580051424849,"2.10705178161"
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1.98406294791984,1.98406278648408,"2.17757885533"
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1.9961896747077,1.99622650320584,"2.17737237645"
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2.5396156413567,2.53945681552683,"2.12866980604"
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1.9481373178085,1.94806271994889,"2.0749280065"
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2.05895304017871,2.05604219695725,"1.95059802771"
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2.05839347922964,2.05575255498029,"1.95930934908"
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1.95773696561319,1.95773058567854,"2.07821162685"
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2.36257968281427,2.36278108983966,"2.05963728365"
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813
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2.35672286626926,2.35677030559943,"2.0514518344"
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2.01093470124976,2.01089909446727,"2.12463122393"
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1.97264736773598,1.97264720690777,"1.92999887896"
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2.43699322159087,2.43696957695733,"2.10124407556"
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1.98682835197093,1.98682196764504,"2.08989215164"
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1.96544503305287,1.96544997372944,"2.08053810461"
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1.95827206105031,1.95827502840506,"1.8923074561"
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1.971969541692,1.97197709223922,"2.08304017114"
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2.09779200396221,2.10008802730771,"2.02702513296"
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2.46068975081006,2.46068364220317,"2.14139002703"
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2.00009637941748,2.00005796475559,"2.12060174952"
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1.98912313645629,1.98907100612085,"2.11671480571"
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1.96621417700158,1.96621529819817,"1.91359332352"
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1.98262274145558,1.98263665950451,"2.08750963799"
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2.5323104359514,2.53177660073925,"2.1273970858"
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2.73129196400361,2.73131520322262,"2.08171657804"
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2.04764612060711,2.04758601442266,"2.1430615122"
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2.72098902040967,2.72100043010197,"2.07057879837"
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1.98961278428177,1.98915719289792,"2.04151310575"
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2.69193444295062,2.69189113170775,"2.04116984018"
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2.0272512174568,2.02725110487207,"2.17897163685"
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2.03053850110783,2.03056169746389,"2.13362682632"
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2.43361273251509,2.43361262353703,"2.09564079788"
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2.3935703753517,2.39370874558874,"2.10271270309"
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2.39632433255439,2.39630455110275,"2.0789747697"
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1.93491839292399,1.93539548971184,"2.02031490648"
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2.44652284171472,2.44660126059837,"2.11763045307"
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2.44130402044834,2.44127813154054,"2.10846887346"
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2.10102824761114,2.10317811617464,"2.03752807937"
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1.96928216117356,1.9692801702229,"1.92126042698"
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2.39502922368807,2.39495362970261,"2.07985376842"
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2.50725111566563,2.50728964258052,"2.1249835211"
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2.09528758266426,2.09766610590305,"2.0173164519"
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2.09389908551504,2.09393860939817,"2.55009717351"
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2.38895986328471,2.38913699841254,"2.09161348717"
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2.11806558480846,2.11961287916283,"2.08404831762"
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1.90842647175766,1.908996152179,"2.00614650213"
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1.92082386326891,1.92121794906932,"2.01306335482"
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2.73984137746865,2.73999686210059,"2.09109926456"
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2.37919661872948,2.37939666207805,"2.08410794432"
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2.73558419589897,2.73556738885184,"2.12067976471"
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2.37088389202886,2.37154344571299,"2.07101113943"
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2.47474736688169,2.47469569754221,"2.12126523013"
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2.49250368522162,2.49239485814388,"2.12319485131"
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863
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2.39494427200682,2.39502794323102,"2.08040614828"
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864
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1.90842647175766,1.908996152179,"2.00614650213"
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2.01099868113055,2.01103576221168,"2.17774806829"
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866
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1.88973052058121,1.88896617061071,"1.99323469891"
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2.38637858439554,2.38648399653585,"2.09631429973"
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2.70746372673276,2.70754864235093,"2.0571029545"
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869
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1.9611329436741,1.96113470960012,"1.90109290475"
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870
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2.39196829279952,2.39166468631349,"2.09810056116"
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871
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1.96348363519232,1.96348463394229,"1.90681991254"
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872
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2.52032236643291,2.52026876852173,"2.12633103562"
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873
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1.87771892045825,1.87529414941089,"1.98293811521"
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874
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2.1134657796689,2.11517464472199,"2.07225731399"
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875
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1.88269348185209,1.88151797243636,"1.98774101024"
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876
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2.35343458696674,2.35344699487797,"2.04566933328"
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877
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2.35343458696674,2.35344699487797,"2.04566933328"
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878
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2.10486744609017,2.10685191105356,"2.04851442233"
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879
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1.90988380981335,1.90987891771914,"1.998022356"
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880
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2.14686167820084,2.15435923385557,"1.96278388799"
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881
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2.15808894023375,2.16628690751785,"1.96060530757"
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882
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1.9074049534641,1.9074049534641,"2.23656595145"
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883
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1.99303566667119,1.99303566667119,"1.95053254705"
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884
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1.90664545012255,1.90664545012255,"2.23551818041"
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885
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1.97794211736604,1.97794211736604,"1.95720572494"
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886
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1.88260516961374,1.88256011770596,"2.08062467616"
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887
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2.02395071099304,2.02395071099304,"1.95237610634"
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888
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2.02693970650701,2.02693970650701,"1.9480332202"
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889
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1.88078633646036,1.88074110943315,"1.99832148"
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890
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2.05245445642846,2.05246526356354,"2.05460597641"
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891
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1.94372613378208,1.94400296906379,"1.97378720194"
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892
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1.90933832589577,1.90904811831222,"1.9921032694"
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893
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2.05107119084321,2.05105177725534,"2.045504624"
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894
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1.97204510729469,1.97512354721413,"2.08386324373"
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895
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1.95909737646159,1.96162058095326,"2.0784019243"
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896
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1.98268567150436,1.98268481081672,"2.10931532792"
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897
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1.94720153012976,1.9474651380951,"2.12878769818"
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898
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1.97241725188424,1.97281209934625,"2.12350233631"
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899
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2.54903076838352,2.54862034935326,"1.97204483876"
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900
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2.38234056656284,2.38571283369751,"1.92382317593"
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901
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2.08979386859603,2.05496627272206,"2.03401419689"
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902
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1.89703613187549,1.8969505245985,"2.08129063731"
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903
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2.02342752220471,2.02539187615204,"2.05294523597"
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904
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1.934278381979,1.934278381979,"2.03161659595"
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905
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2.01886833664111,2.01886833664111,"1.95720170723"
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906
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1.89393727697612,1.89393522894017,"2.13416231799"
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907
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1.88247607857683,1.88246478024053,"2.13141556652"
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908
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2.12313218426533,2.10977326837513,"1.99815373514"
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909
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2.1265673130588,2.11172303304036,"2.00960500074"
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910
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1.91724202058358,1.91724202058358,"2.23360422464"
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911
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2.00953301984128,2.00951986897669,"1.9979918785"
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912
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2.07865502755626,2.07895259602633,"1.94666718298"
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2.00685319420808,2.00740151576072,"1.98625874471"
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914
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2.09335478358253,2.06452415319616,"2.0664073783"
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915
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1.94497858289992,1.94497858289992,"2.00083447421"
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1.91908825483852,1.91948451184572,"2.20653558864"
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2.04090336831937,2.04380632706132,"2.12998811506"
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1.92180078653367,1.92180078653367,"2.00041281193"
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1.98069060416888,1.98069060416888,"1.96108339927"
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920
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2.09059169838896,2.0572113766169,"2.0425460053"
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2.53555284262661,2.5343114904685,"1.9462793431"
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2.01899915894011,2.02194692600703,"2.10133602809"
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2.37550782546678,2.37582707025503,"1.93342180739"
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924
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2.07489164067081,2.07489582437896,"2.09721358336"
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925
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1.93910358738554,1.93910659076399,"2.10730935603"
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2.58544078357477,2.64205594810718,"2.00116694317"
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2.36628017619062,2.36637395620083,"1.90158413895"
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1.92613946285898,1.92613827712964,"2.10733916089"
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2.3691063047423,2.36969056761401,"1.8949946584"
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930
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1.90864857074169,1.90862032774404,"2.20598780044"
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2.0805889107781,2.08029381459189,"2.08732942509"
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2.08021368776166,2.08021368776166,"2.0486976348"
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2.07378907669952,2.07378907669952,"2.05810318421"
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1.95017802623914,1.95017802623914,"1.96482964516"
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935
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1.96157309878756,1.96157309878756,"1.96711053845"
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2.00983199249898,2.00983199249898,"1.96280043515"
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937
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2.00571500948117,2.00571500948117,"1.94553881845"
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1.86041535885835,1.86040456814676,"2.08011745782"
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1.97504691944974,1.97557951061601,"2.04401729675"
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940
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1.98132251077105,1.98144730742786,"2.05450244487"
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1.85243137273142,1.85242685016744,"2.08045970337"
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2.08710055238693,2.08708388134863,"2.09843142128"
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2.1027262187896,2.11105058193198,"1.95453954411"
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2.11507508583823,2.10617787942821,"1.97273768961"
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2.11685005738203,2.10682794090964,"1.97811306734"
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2.5969235647427,2.66818686654262,"2.00169478589"
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2.20309901592397,2.2032214920898,"2.16398903585"
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1.92038075105924,1.92038075105924,"2.00384002183"
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2.07181576295066,2.07246372787198,"1.94303946656"
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950
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1.9232283584819,1.9232283584819,"1.97055864141"
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951
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2.38532760397682,2.38584388618473,"1.89229206786"
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952
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2.0190024960791,2.02121569013329,"2.04973081726"
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2.36165032923368,2.36189920288455,"1.92578438791"
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2.3598876994443,2.35960999917352,"1.93510932261"
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1.97939221423467,1.979420543361,"1.97739513364"
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2.10235883625451,2.10235883625451,"2.02575060525"
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957
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2.06427638859805,2.0642847502316,"2.06584504608"
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2.11186540407939,2.11186540407939,"2.01691488812"
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959
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2.05977907258272,2.05978704464221,"2.06207915965"
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1.87707423481936,1.87702420029469,"2.00147775659"
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1.97563584414367,1.97563584414367,"1.95389485496"
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1.99784972276764,1.99784972276764,"1.88089354645"
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963
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2.00066264784823,2.00066264784823,"1.8758559896"
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1.96138897788726,1.96142682937679,"2.01548285652"
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1.95900558926459,1.95903202833589,"2.00858260667"
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1.97746867548313,1.97749128162957,"2.14807439788"
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967
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2.24155153937523,2.27108250805946,"1.90877484839"
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1.96847793156476,1.96850304581672,"2.15279221032"
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969
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2.73835840622875,2.64093454348086,"2.01797461917"
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970
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1.94489859742218,1.94489101507424,"1.97199167735"
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1.93615996280439,1.936147096038,"1.97106787618"
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1.934278381979,1.934278381979,"2.03161659595"
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1.9274052245505,1.9274052245505,"2.02110112497"
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1.97279348029041,1.97279348029041,"1.91814803544"
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1.91353972954848,1.91349545791833,"2.08234740752"
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2.09446651759321,2.09446651759321,"2.03406558919"
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2.24735730466997,2.27723433182876,"1.89040309033"
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978
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1.97243355056825,1.97243355056825,"1.9117886587"
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2.2435576434842,2.27328906923046,"1.89925094585"
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980
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1.98501993520803,1.98501993520803,"1.96569200897"
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1.93148807614818,1.92793344613519,"2.45059761064"
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1.89894262029574,1.89894262029574,"1.98332273131"
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1.95423373207436,1.95424672858873,"2.20608402011"
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1.89054757241941,1.89053560441461,"1.99451607676"
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2.09159247420503,2.05955164879509,"2.05120272257"
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986
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2.01536822979979,2.01536822979979,"1.98465363755"
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987
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1.90687542456803,1.90687542456803,"2.23282810854"
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988
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1.96262529428555,1.96285257116988,"1.89770613899"
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989
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1.96262529428555,1.96285257116988,"1.89770613899"
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990
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2.00856761815847,2.00856761815847,"1.9803880252"
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991
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1.99372435683442,1.99372435683442,"1.97204169273"
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992
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2.3809808854447,2.3812618873778,"1.90655846234"
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993
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2.06210076569437,2.06209600281845,"2.09043827803"
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994
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1.90866845960374,1.90839615258801,"2.00767746257"
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995
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2.37977569437001,2.37996393049713,"1.9147792613"
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996
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1.94868825228063,1.95069764526411,"2.07362674484"
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997
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1.97052367620363,1.97052367620363,"1.900248773"
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998
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1.91954065124351,1.91953876857954,"2.45741254241"
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999
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1.97187152891731,1.97187152891731,"1.90576425111"
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1.94109144953095,1.94265325343023,"2.0696546965"
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1001
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1.96778917255872,1.96779391498007,"2.10848999153"
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1002
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2.00529515252093,2.00531270594282,"2.13406246094"
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1.99580439146049,1.99580439146049,"1.97333073517"
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1.98520709966513,1.98520709966513,"1.97156996983"
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1005
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2.01574892595362,2.01599051441168,"2.04167629345"
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1.97340763563682,1.97340763563682,"1.96949297484"
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1007
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2.38230941318914,2.38298140169576,"1.89903106559"
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1.93282456478318,1.93279100085213,"2.13939900525"
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2.0091850323858,2.01771360235278,"2.03570620903"
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2.01473690054971,2.01717556802316,"2.04529014851"
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1.87222398657691,1.87217435708371,"2.12845701916"
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2.73178943327885,2.62126161402556,"2.01883102409"
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1.9096406499563,1.9096406499563,"2.23631287608"
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2.01949846144632,2.02688809057826,"1.98128683677"
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2.050352533327,2.06289309416481,"1.97363008931"
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1017
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1.91344283202519,1.91344283202519,"2.23533949522"
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1018
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1.94476699801082,1.94476699801082,"1.95372438839"
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1019
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1.99313974365298,1.99313974365298,"1.95297403382"
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2.00459649424408,2.00459649424408,"1.95169115653"
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1021
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2.2535074916086,2.2830004002947,"1.88226379522"
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1.95307673253628,1.95307673253628,"1.97435538161"
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1.94620828025394,1.94620828025394,"1.98889064607"
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1.99782103683922,1.99782103683922,"1.96665177451"
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1.93000181811043,1.93000181811043,"2.15039691806"
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2.07117664950823,2.0720111852037,"1.94536636793"
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2.05444355396229,2.05444380767077,"2.06332143645"
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2.05642495404455,2.05642674656612,"2.0717404536"
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1.98628649993984,1.99227502393582,"2.08931276393"
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2.00329044499548,2.00602064815448,"2.09623488953"
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2.3722249024824,2.37260216576224,"1.94351987517"
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1.9711842489793,1.9711842489793,"1.92535937366"
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1.96865568639456,1.96865568639456,"1.93292759083"
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2.55123200676149,2.55148237215638,"1.9649459599"
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2.49180181864565,2.49009907558995,"1.93742162528"
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2.54851551962865,2.54996956045974,"1.95839609411"
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1.9280788864882,1.92830132251857,"2.13516094165"
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1.97682359551987,1.97682359551987,"1.91742098559"
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2.09228830504893,2.06201484523178,"2.05940820573"
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1.93229254430801,1.93229254430801,"1.9614996866"
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2.03335243984275,2.03321926929441,"2.05593302957"
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1.86311318671207,1.86310543798391,"2.12564446276"
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2.09498229356861,2.06954190248152,"2.07790490194"
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1.90649058894737,1.90645658566769,"2.13649015593"
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1.91943547498152,1.9193979505687,"2.13822223956"
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2.12045224904876,2.10807332176825,"1.98800015228"
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2.06865551220671,2.06921208283167,"1.94801652177"
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2.08163787092582,2.0820230750191,"1.9440478856"
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2.00574218119963,2.00566182111675,"1.96706109571"
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2.01298014993038,2.01298014993038,"1.94095878765"
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1.92381902458708,1.92381902458708,"2.013286903"
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1.92041848996702,1.92041848996702,"2.00804318468"
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2.23771207443907,2.26748301276923,"1.92959834936"
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2.25507407434244,2.25795850859938,"1.95385498792"
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2.26583569634472,2.26950460791031,"1.95245747824"
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1058
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1.88948850740955,1.8894649369136,"2.2046693644"
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1059
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2.03905247529401,2.03935323633818,"2.10715924664"
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1060
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1.89838644951664,1.89835681591296,"2.20541696308"
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1061
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2.36336681046631,2.36325448931479,"1.91702909591"
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1062
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2.07567215021071,2.07040042397192,"1.97995051535"
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1063
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2.07301292189937,2.06969952628965,"1.9837287691"
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1064
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2.36452775163513,2.36454944511089,"1.90895109599"
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1065
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2.51814291301459,2.51664690340672,"1.94135212438"
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1066
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2.44740465363965,2.44693903471615,"1.94590945567"
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1067
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1.90447851521963,1.90447807471931,"2.10928008165"
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1068
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1.98529743234028,1.98529743234028,"1.89182770195"
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1069
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1.99482678337604,1.99482678337604,"1.88595170955"
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1070
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1.9878795145865,1.98788820059108,"2.06433094393"
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1071
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1.96078681557676,1.96076173672716,"2.15736339889"
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1072
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1.93036426844979,1.93082691712385,"2.20672198856"
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1073
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1.9550994929697,1.95512775869234,"1.97327045445"
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1074
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2.01127727988338,2.01126630533536,"2.02257284309"
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1075
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1.91091474305891,1.91109113021424,"2.14207763106"
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1076
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1.96663181569219,1.96663781235448,"1.97516565979"
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1077
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1.95323393033782,1.95316202692622,"2.10780175844"
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1078
|
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1.9959308967583,1.9959308967583,"1.8725374694"
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1079
|
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2.07101432801024,2.0716713227445,"1.94096327641"
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1080
|
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1.99484977776243,1.99483115504932,"1.94495562654"
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1081
|
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2.26361714148987,2.29323496698037,"1.87478485849"
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1082
|
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1.95408155384658,1.9540989593981,"2.16175839167"
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1083
|
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2.1032874857053,2.11249577792959,"1.96130188072"
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1084
|
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2.35564583012094,2.35836061527463,"1.94493677057"
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1085
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2.54462682150668,2.54351148931954,"1.95193209632"
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1086
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1.92090987751909,1.92090987751909,"2.23218646981"
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1087
|
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1.9811877675843,1.97702143459086,"2.1447605359"
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1088
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2.0940450225685,2.06717860356716,"2.07274388165"
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1089
|
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2.06910245236159,2.06911263258654,"2.07109175932"
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1090
|
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1.88541658361747,1.88536750886328,"1.99591726078"
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1091
|
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1.94244762028253,1.94246223179385,"2.20664930539"
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1092
|
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2.07445912211421,2.07445472372723,"2.07814457686"
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1093
|
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2.0872489290894,2.0872489290894,"2.04162384904"
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1094
|
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2.00187740287878,2.00187740287878,"1.86756594479"
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1095
|
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1.94028870831576,1.94028870831576,"1.96286714469"
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1096
|
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2.00138397650304,2.00138397650304,"1.87157591307"
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1097
|
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1.96513882972498,1.96516581640422,"2.02342434396"
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1098
|
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1.96981786416951,1.96990622388681,"2.03305571429"
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1099
|
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2.70210008255955,2.60120813121152,"2.02025915537"
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1100
|
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2.05834477495809,2.05833783985205,"2.07931595335"
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1101
|
+
2.06020286388103,2.06021514278141,"2.08551369315"
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1102
|
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1.98199630199088,1.98198481799222,"1.95368616223"
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1103
|
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1.99782103683922,1.99782103683922,"1.96665177451"
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1104
|
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1.91455540525349,1.91455530836847,"2.10788029432"
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1105
|
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1.96809780634423,1.96809780634423,"1.89665108854"
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1106
|
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2.07402883361133,2.07364702935247,"1.99953104097"
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1107
|
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1.98639497284811,1.98655583256603,"2.14350868134"
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1108
|
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1.99595409899466,1.99590757885932,"2.13873462603"
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1109
|
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1.92253929279581,1.92253477752284,"1.97147306053"
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1110
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1.9285805039346,1.92857331412278,"1.97095053555"
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1111
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2.10093868400871,2.1008224826104,"1.96460350291"
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1112
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2.02996695343059,2.02996695343059,"1.94342835215"
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1113
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1.99558913813614,2.00724545557134,"2.02827415419"
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1114
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2.00299073277517,2.01260242994241,"2.03211683102"
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1115
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1.87043222639843,1.87041330267011,"2.08017213545"
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1116
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2.07869490685,2.07843018573,"2.08066748833"
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1117
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2.02012396999,2.02227825346,"2.02167674614"
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1118
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2.05166528706,2.05282040709,"2.13226624067"
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1119
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2.46181169393,1.87176957252,"2.05742079318"
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1120
|
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2.04832694888,2.04832694888,"2.45766244565"
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1121
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2.2335407106,1.96618774708,"2.16561847332"
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1122
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2.07881477513,2.15603761259,"2.05651179616"
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1123
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2.08014665755,2.08267489367,"1.98857902044"
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1124
|
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2.36787304063,2.36181443525,"2.01061459323"
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1125
|
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2.50839091805,2.53781193398,"1.94368732384"
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1126
|
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2.28740870215,2.32149276568,"1.94987889517"
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1127
|
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1.92892540828,2.07278976641,"2.02672574881"
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1128
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1.95950874099,2.050774768,"1.84987220043"
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1129
|
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2.38383840926,2.40882199287,"1.93221657292"
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1130
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1.73166465543,2.52352336737,"1.97336686874"
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1131
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2.36188923605,2.09684906615,"2.09656309463"
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1132
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2.35378817381,1.97908526245,"2.05971265867"
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1133
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2.42988553276,1.91276791985,"2.29279630047"
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1134
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2.36739453121,1.96502451405,"2.11536201777"
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1135
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2.62227731338,2.27194757568,"2.09643893642"
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1136
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2.38878641665,1.95886003428,"2.22649286297"
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1137
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2.0482485125,2.03354112235,"2.00503208218"
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1138
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2.58991163218,2.2146878978,"1.94214538181"
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1139
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1.8962018709,2.03692162412,"2.20293641257"
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1140
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2.02980470624,1.91135380834,"1.8498800374"
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1141
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2.09781976206,2.12396865031,"2.54911754589"
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1142
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2.57709977634,2.47522960095,"1.91979741832"
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1143
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2.1146186498,1.75940179039,"2.47511006639"
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1144
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2.38375512951,2.09965221155,"2.08871537091"
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1145
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2.40343525663,2.52711069581,"1.97751224117"
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1146
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1.96083119794,2.39360081133,"2.06668517566"
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1147
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2.00806485901,1.95824868211,"2.17862286626"
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1148
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2.58117816728,2.42206725825,"1.9021802451"
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1149
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2.54285138899,2.31305933337,"1.95594353107"
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1150
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1.97618424139,1.97018823553,"2.19933422049"
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1151
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2.36484388998,1.97837747811,"2.14105966276"
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1152
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2.37659236724,1.90378855074,"2.21291127849"
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1153
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2.06170343483,2.34287018038,"1.84661032099"
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1154
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2.49167297348,2.01746511447,"2.10713470234"
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1155
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2.50857547182,2.5795256876,"1.89792446555"
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1156
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1.98359957893,1.80637750742,"2.41207891209"
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1157
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2.33377469981,1.99635771809,"2.14455917364"
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1158
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2.51631093024,1.87311415014,"2.50511878472"
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1159
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2.41395821022,2.4087896917,"2.13889744795"
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1160
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2.39998780178,2.0080463933,"2.17567116219"
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1161
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2.09600736285,1.96682156694,"2.25066205573"
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1162
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2.09129724628,1.77582968078,"2.4842246656"
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1163
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2.31334983132,2.08010247991,"2.30362580597"
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1164
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1.94282805061,1.94282805061,"1.97457592294"
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1165
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2.38399974087,2.02126468297,"2.12069576724"
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1166
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1.93366533152,2.07132696879,"2.48147714451"
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1167
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2.33914899892,2.04640556874,"2.24977886846"
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1168
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1.95659603722,2.02307729239,"2.11654065667"
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1169
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1.97372931876,2.11898848175,"2.12445487033"
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1170
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2.0272195426,1.8878547427,"2.00247146484"
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1171
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1.93328057649,2.19159028381,"1.8459683461"
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1172
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1.8578374461,2.14189127508,"2.13171962186"
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1173
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2.03946820234,2.03946820234,"1.95474354383"
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1.93103089324,1.93073387876,"2.13631151015"
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1175
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1.97952042264,1.97286431332,"2.0738763209"
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1176
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2.43565220395,2.06498306857,"1.92071975777"
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1177
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2.08185854333,2.08483711053,"1.92767106916"
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1178
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2.12947511987,2.11351089816,"2.12419962207"
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1179
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2.41261011818,2.42112623523,"2.23420275541"
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1180
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2.34445623738,2.01277526317,"2.44834813892"
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1181
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1.98001137482,2.56227913569,"2.03169015875"
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1182
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2.41025242706,2.35563704208,"1.93601019626"
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1183
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2.34551751540339,2.34544578569466,"1.92938626664"
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1184
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2.70134725954621,2.17560299344119,"1.93232989193"
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1185
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1.90344527157035,2.03274517080154,"1.93962004432"
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1186
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2.40996407571729,2.40945812667679,"1.94209720945"
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1187
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1.95265260675123,1.95264159798719,"2.08560856366"
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1188
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2.14603946835049,2.58629452003062,"1.93112404971"
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1189
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1.81079662624,2.42412993137,"2.10912897983"
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1190
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2.19987284307,2.19468039143,"2.21581858366"
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1191
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2.16192470559,2.00139120476,"2.07497426416"
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1192
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1.93706679440258,1.93706338851726,"2.12110201502"
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1193
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1.92484522387502,1.92478273836158,"1.92486046568"
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1.95645932972391,1.9564622806569,"1.90373404648"
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1195
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1.81886432128672,2.11127358150703,"1.94324785245"
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1196
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2.02545066000352,2.02523694218402,"2.18019614842"
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1197
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2.30175355472,2.37150206082,"2.0733032502"
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1198
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1.94296291754288,2.08508112699149,"2.12701607648"
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1199
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2.05561349156962,2.05777008069689,"2.19566719403"
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1200
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1.9086292714406,2.0536171558591,"2.10211463859"
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1201
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1.93287818982188,1.92832443473179,"2.1371280817"
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1.93766817985368,2.06604498726428,"1.9214972368"
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2.27091939175,2.48250800097,"1.93848218822"
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1.8650620618872,1.97051850196595,"2.08138607925"
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1.87887124733937,2.50182784339796,"2.06573363745"
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1.95009389219512,2.02623022966523,"2.19052743086"
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1207
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2.16185702143273,2.16173217745228,"2.18327942663"
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1.98621838805881,2.03018197279551,"2.09697499544"
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1209
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1.97843457754012,1.95397985400909,"2.16284470777"
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1210
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1.92532380772,1.92666033559,"2.18894514127"
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1211
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1.99882307781349,2.02559199473156,"1.97629339075"
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1.96279058350202,1.97744528858213,"2.09733496401"
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2.08476242586,2.05708824581,"2.05710536998"
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1.94229304801193,1.94230553732653,"1.94229191509"
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2.01431472761066,2.01429660741991,"1.96680894024"
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1.9523152301145,1.95231622306318,"1.9523161472"
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2.09830644873,2.09804599925,"2.0514931004"
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1.85632226675236,1.85375268957237,"1.92771919374"
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2.04252271713,2.04243517233,"2.0768803754"
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1.94213368740396,1.94200033530121,"2.21691535577"
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1.98434480394869,1.98466470344956,"2.0637425286"
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1.91015788881446,1.91033911979499,"2.00686905152"
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2.03054604395,2.04029915513,"2.15123195311"
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2.01651821431111,2.0169931354343,"2.18941730646"
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1.90985414504,2.39477421474,"2.12140381641"
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1.90343337779615,1.94789616188424,"2.20071212755"
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1.79959723230703,2.36956319783209,"2.06685040233"
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2.09425645686921,2.09435424006748,"1.95345339704"
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1.963729495641,1.96364365643276,"2.07232856221"
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2.02292524492651,2.02295273480356,"2.24331867733"
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2.11115831847,2.11349715959,"2.22716392846"
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1.99624377994065,2.13561477126187,"2.14818447509"
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1.91169515242,1.91145072051,"2.10800365059"
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1234
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1.93157095867063,1.96214182481903,"1.92353481871"
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1235
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2.11306068066,2.11406566669,"2.01209621731"
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2.0646727647646,2.06466148930453,"1.90670012049"
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2.30877688966,2.33527273802,"1.92054344526"
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1.88644911626908,2.13445204959906,"1.93603403907"
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2.57363743693,2.68510598313,"2.09955093793"
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2.08237022378828,2.08248023935713,"1.93484104567"
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1.97501829416,1.97600127684,"2.12029038428"
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2.06835746025,2.06949443394,"1.96869959759"
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1.97365100899271,2.10119561177546,"1.99051797466"
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1.93596923610645,2.1152415557187,"2.10857530921"
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1.98474827428161,1.98476525441976,"2.12227884719"
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1.86672040352,2.16676460508,"2.00887431501"
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1247
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1.87872720065219,1.87888363383726,"1.94448590583"
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1248
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1.94018492616,2.03042800189,"2.15795559736"
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1249
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2.03839604344,2.03804645239,"1.94737096031"
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1250
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1.87263163509,2.00912704538,"2.11291025941"
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1251
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1.86022819463221,1.93361483268748,"1.93360276754"
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1252
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1.93442181014088,1.93432030281563,"2.12179052668"
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1.88540430127071,1.97649082418901,"1.99888553909"
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2.06126801218404,2.06126801218404,"2.0595461923"
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1259
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2.04838512426578,2.04838512426578,"2.04856270176"
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1260
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2.05559104883606,2.05559104883606,"2.05577041698"
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1261
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2.03609133396,2.03609133396,"2.03596467598"
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1262
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2.16647102267592,2.16616458702796,"2.16425868645"
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1263
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2.09,2.09,"2.09"
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1264
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1.98631682248573,1.98856270437961,"1.96928557043"
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1265
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1.97121491554222,1.97139627584192,"1.95924622611"
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2.0371105057115,2.03710879620092,"2.03714759717"
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1267
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2.06966243398696,2.06966243398696,"2.0698182544"
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1268
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2.06282069539329,2.06282069539329,"2.06301795959"
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1269
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1.99825523817781,1.99934819664343,"1.98019460382"
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1270
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2.04167437099192,2.04167437099192,"2.04185426363"
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1271
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2.02452451256249,2.02451906993063,"2.02451659058"
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1272
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2.01295451922497,2.01294890676736,"2.01293404703"
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2.03877189220727,2.03877189220727,"2.03872496362"
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2.04607806950975,2.04607806950975,"2.04597556198"
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1275
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2.07594930242693,2.07594930242693,"2.07607868045"
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1276
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1.99344048791912,1.99344147585108,"1.99343741608"
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1277
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2.00270084776948,2.002699567338,"2.00251167097"
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1278
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2.13847285801353,2.13847285801353,"2.1384080787"
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1279
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2.0264340496625,2.0264340496625,"2.02635870217"
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1280
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2.03214543103389,2.03214543103389,"2.03200076451"
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1281
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1.93308774829,1.93359406001,"1.9274080762"
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1282
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1.94181369828,1.94221042301,"1.93436954673"
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1283
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1.98544681569252,1.98544619299562,"1.98548884952"
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1284
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1.97862306516993,1.97862308956177,"1.97861832134"
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1285
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1.9908755185788,1.9908755185788,"1.98778336329"
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1286
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2.14137409952562,2.14137409952562,"2.1413547017"
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1287
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2.14402609927873,2.14402609927873,"2.14405198842"
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1288
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2.06737692215764,2.06737692215764,"2.06728079815"
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1289
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1.96327678013,1.96358341,"1.95130762283"
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1290
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1.9520826527,1.95247982283,"1.94249615487"
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1291
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2.00421725812986,2.00421471271075,"2.00451388006"
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1292
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2.00427906194618,2.00427906194618,"2.00226587525"
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1293
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2.10003206908317,2.10001870307202,"2.0909722682"
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1294
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2.00427906194618,2.00427906194618,"2.00226587525"
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1295
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2.0924682738604,2.10032320682815,"2.08335527946"
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1296
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2.14655153566905,2.14655153566905,"2.14657841613"
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1297
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1.99431228570215,1.99430321819459,"1.99459240937"
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1298
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1.98502403382556,1.98513997576979,"1.98548535842"
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1299
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2.15975485351777,2.1680490858228,"2.16110848569"
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1300
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2.09514397584349,2.09516374293805,"2.07437400647"
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1301
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2.15250802267969,2.15443975502532,"2.15848894799"
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1302
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2.05330730138087,2.05330730138087,"2.05338105466"
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1303
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2.06077097596093,2.06077097596093,"2.06059800865"
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1304
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2.06629779148052,2.06629779148052,"2.06646380519"
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1305
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2.04469097261057,2.04469097261057,"2.04490674749"
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1306
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1.96954622667784,1.96948739630424,"1.96990981745"
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1307
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2.15657818136227,2.16030911241976,"2.15241822109"
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1308
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1.97677054056292,1.9767889220018,"1.97702810153"
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1309
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2.14934903257087,2.1566309715197,"2.14868197662"
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1310
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2.07791055730223,2.07792170314713,"2.07005346517"
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1311
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2.08143216673486,2.0814395727154,"2.0707531649"
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1312
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2.12368208119933,2.12368208119933,"2.12311031693"
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1313
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2.08653009509285,2.08653009509285,"2.08639722937"
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1314
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2.10194006948836,2.102085758795,"2.07985731606"
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1315
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2.16829230698735,2.16810120319174,"2.16639349893"
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1316
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1.96291417615947,1.96291521871348,"1.96340171483"
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1317
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1.95734292399001,1.95736615814624,"1.95778774612"
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1318
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1.93207907322094,1.93207973755571,"2.12468240597"
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1319
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1.94614368024407,1.94614802422973,"2.12474431274"
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1320
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1.96423852870292,1.96333171537997,"2.04654065914"
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1321
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2.00404036054552,2.00378699958559,"2.05562424378"
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1322
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1.9897079073039,1.98926069051033,"2.05079408084"
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1323
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1.89495103137336,1.89489247790053,"2.11519462894"
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1324
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1.90474702017674,1.90461016312739,"2.11346770425"
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1325
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1.91967827536163,1.91966896548893,"2.12511752134"
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1326
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1.90875064440033,1.90876097418874,"2.12600462779"
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1327
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2.12080303749374,2.1195790963988,"1.96594399194"
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1328
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1.91590605082294,1.91566864790174,"2.11220017702"
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1329
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1.89153902472618,1.89155229255691,"2.12950255435"
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1330
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1.89936463230256,1.89937589342122,"2.1274724392"
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1331
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2.12824527412594,2.12686927953148,"1.94930796132"
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1332
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2.12412306257744,2.12282320544548,"1.95697535503"
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1333
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2.02065093733013,2.02063153678046,"2.06705172998"
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1334
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2.03976894764689,2.03545804134348,"2.05043474055"
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1335
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2.12016783214,2.12015802889,"2.08406264499"
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1336
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1.93490172138668,1.91716128906141,"2.03430841137"
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1337
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2.01079929507654,2.01080006313107,"2.16176533278"
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1338
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1.96129239768403,1.91799702587457,"2.03483570876"
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1339
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2.11295376652507,2.11395540906179,"2.11254031699"
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1340
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2.11428659866799,2.11335979164631,"2.01689202396"
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1341
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2.09967288675191,2.09917571741224,"2.07671964296"
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1342
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2.10237741849158,2.10272717553488,"2.08497454625"
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1343
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1.972161162453,1.9721294877582,"2.1636341268"
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1344
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1.98353109255326,1.98352437532,"2.16245203662"
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1345
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1.94315932286611,1.94318816546839,"2.11136468524"
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1346
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1.98872510758609,1.94589697735684,"2.03284101015"
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1347
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2.02755840441484,2.02761324903415,"2.16238204702"
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1348
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2.11629042941499,2.11520428182807,"1.9884112606"
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1349
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2.11499908759713,2.11397821866994,"2.00196486366"
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1350
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2.10566590779267,2.10623323938458,"2.09428550994"
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1351
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2.10920694775163,2.11013566353248,"2.10400306197"
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1352
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1.99611714033842,1.99608971550331,"2.16177073286"
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2.11819559602978,2.11704664596541,"1.97638838867"
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2.01600123295525,2.00559654918244,"2.0367175363"
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1.99336682343746,1.981579863797,"2.03242172299"
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1.92877048392626,1.92864840279503,"2.11155349591"
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2.03249806445537,2.03257615392264,"2.06605902315"
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2.01841418596782,2.01852496021503,"2.06097616255"
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1359
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2.11657606079322,2.11780987884362,"2.12006867882"
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1360
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2.12013566192608,2.12138313908738,"2.12648448203"
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1361
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2.04584808550126,2.04582844303959,"2.07088768966"
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1362
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1.88711745037585,1.88706796185385,"2.11753904321"
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1363
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1.88046635690053,1.8804285118401,"2.12047454415"
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1364
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1.96190687838686,1.96192020264479,"2.12514287043"
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1365
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1.97648740636785,1.97583308751359,"2.04727950836"
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1366
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1.97453979627716,1.93120184217121,"2.03357789746"
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1367
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2.04689605388296,2.04678317711675,"2.17863943033"
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1368
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2.05592065006068,2.05590306745864,"2.15711728799"
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1369
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2.1,2.1,"2"
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1370
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1.97840709766287,1.97982508256405,"2.14486557314"
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1371
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2.0302465234623,2.03232279532612,"2.2279505906"
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1372
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2.03528030831171,2.03630319209381,"2.21282700785"
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1373
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2.08468114021251,2.08465725707107,"2.1049487881"
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1374
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2.0677898334619,2.06778394174589,"2.13175060203"
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