REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vlb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQKVITVNG IEQNLFVDAE ALLSDVLRQQ LGLTGVKVGC EQGQCGACSV DATA SEQUENCE ILDGKVVRAC VTKMKRVADG AQITTIEGVG QPENLHPLQK AWVLHGGAQC DATA SEQUENCE GFCSPGFIVS AKGLLDTNAD PSREDVRDWF QKHRNACRCT GYKPLVDAVM DATA SEQUENCE DAAAVINGKK PETDLEFKMP ADGRIWGSKY PRPTAVAKVT GTLDYGADLG DATA SEQUENCE LKMPAGTLHL AMVQAKVSHA NIKGIDTSEA LTMPGVHSVI THKDVKGKNR DATA SEQUENCE ITGLITFPTN KGDGWDRPIL CDEKVFQYGD CIALVCADSE ANARAAAEKV DATA SEQUENCE KVDLEELPAY MSGPAAAAED AIEIHPGTPN VYFEQPIVKG EDTGPIFASA DATA SEQUENCE DVTVEGDFYV GRQPHMPIEP DVAFAYMGDD GKCYIHSKSI GVHLHLYMIA DATA SEQUENCE PGVGLEPDQL VLVANPMGGT FGYKFSPTSE ALVAVAAMAT GRPVHLRYNY DATA SEQUENCE QQQQQYTGKR SPWEMNVKFA AKKDGTLLAM ESDWLVDHGP YSEFGDLLTL DATA SEQUENCE RGAQFIGAGY NIPNIRGLGR TVATNHVWGS AFRGYGAPQS MFASECLMDM DATA SEQUENCE LAEKLGMDPL ELRYKNAYRP GDTNPTGQEP EVFSLPDMID QLRPKYQAAL DATA SEQUENCE EKAQKESTAT HKKGVGISIG VYGSGLDGPD ASEAWAELNA DGTITVHTAW DATA SEQUENCE EDHGQGADIG CVGTAHEALR PMGVAPEKIK FTWPNTATTP NSGPSGGSRQ DATA SEQUENCE QVMTGNAIRV ACENLLKACE KPGGGYYTYD ELKAADKPTK ITGNWTASGA DATA SEQUENCE THCDAVTGLG KPFVVYMYGV FMAEVTVDVA TGQTTVDGMT LMADLGSLCN DATA SEQUENCE QLATDGQIYG GLAQGIGLAL SEDFEDIKKH ATLVGAGFPF IKQIPDKLDI DATA SEQUENCE VYVNHPRPDG PFGASGVGEL PLTSPHAAII NAIKSATGVR IYRLPAYPEK DATA SEQUENCE VLEALKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 I N 0.213 120.817 120.570 0.056 0.000 2.730 2 I HA 0.538 4.705 4.170 -0.004 0.000 0.298 2 I C -1.203 174.893 176.117 -0.035 0.000 1.089 2 I CA -0.740 60.572 61.300 0.021 0.000 1.041 2 I CB 2.177 40.171 38.000 -0.010 0.000 1.235 2 I HN 0.887 nan 8.210 nan 0.000 0.423 3 Q N 4.522 124.258 119.800 -0.107 0.000 2.286 3 Q HA 0.364 4.702 4.340 -0.004 0.000 0.257 3 Q C -1.219 174.603 176.000 -0.296 0.000 0.941 3 Q CA -0.361 55.192 55.803 -0.417 0.000 0.912 3 Q CB 1.220 29.770 28.738 -0.313 0.000 1.192 3 Q HN 0.651 nan 8.270 nan 0.000 0.410 4 K N 3.290 123.473 120.400 -0.361 0.000 2.579 4 K HA 0.347 4.665 4.320 -0.004 0.000 0.250 4 K C -1.609 174.863 176.600 -0.213 0.000 0.952 4 K CA -0.569 55.589 56.287 -0.215 0.000 0.857 4 K CB 1.866 34.277 32.500 -0.149 0.000 1.123 4 K HN 0.420 nan 8.250 nan 0.000 0.433 5 V N 6.556 126.378 119.914 -0.152 0.000 2.348 5 V HA 0.387 4.505 4.120 -0.004 0.000 0.270 5 V C 0.250 176.299 176.094 -0.076 0.000 1.037 5 V CA -0.457 61.775 62.300 -0.113 0.000 0.872 5 V CB 0.207 31.979 31.823 -0.084 0.000 1.002 5 V HN 0.643 nan 8.190 nan 0.000 0.464 6 I N 1.833 122.364 120.570 -0.066 0.000 3.457 6 I HA 0.797 4.965 4.170 -0.004 0.000 0.307 6 I C -0.365 175.732 176.117 -0.033 0.000 1.138 6 I CA -0.698 60.575 61.300 -0.045 0.000 0.974 6 I CB 2.673 40.646 38.000 -0.045 0.000 1.324 6 I HN 0.323 nan 8.210 nan 0.000 0.485 7 T N 1.936 116.476 114.554 -0.024 0.000 2.792 7 T HA 0.602 4.949 4.350 -0.004 0.000 0.280 7 T C -0.675 174.015 174.700 -0.016 0.000 0.990 7 T CA -0.402 61.688 62.100 -0.017 0.000 0.960 7 T CB 1.629 70.489 68.868 -0.013 0.000 0.939 7 T HN 0.403 nan 8.240 nan 0.000 0.439 8 V N 4.726 124.631 119.914 -0.015 0.000 2.409 8 V HA 0.365 4.483 4.120 -0.004 0.000 0.291 8 V C 0.153 176.241 176.094 -0.011 0.000 1.020 8 V CA -1.047 61.244 62.300 -0.014 0.000 0.848 8 V CB 1.241 33.055 31.823 -0.015 0.000 0.990 8 V HN 0.987 nan 8.190 nan 0.000 0.430 9 N N 4.059 122.752 118.700 -0.012 0.000 2.721 9 N HA -0.224 4.514 4.740 -0.004 0.000 0.249 9 N C 1.186 176.693 175.510 -0.005 0.000 1.072 9 N CA 1.606 54.650 53.050 -0.010 0.000 0.710 9 N CB -1.131 37.350 38.487 -0.011 0.000 0.993 9 N HN 1.538 nan 8.380 nan 0.000 0.547 10 G N -1.520 107.277 108.800 -0.005 0.000 2.199 10 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.254 10 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.254 10 G C 0.008 174.906 174.900 -0.002 0.000 0.982 10 G CA 0.408 45.507 45.100 -0.002 0.000 0.632 10 G HN 0.472 nan 8.290 nan 0.000 0.529 11 I N 1.226 121.793 120.570 -0.004 0.000 2.406 11 I HA 0.304 4.472 4.170 -0.004 0.000 0.290 11 I C 0.561 176.674 176.117 -0.006 0.000 0.999 11 I CA -0.811 60.487 61.300 -0.003 0.000 1.124 11 I CB 1.755 39.754 38.000 -0.002 0.000 1.289 11 I HN 0.274 nan 8.210 nan 0.000 0.441 12 E N 6.410 126.607 120.200 -0.006 0.000 2.465 12 E HA -0.034 4.314 4.350 -0.004 0.000 0.260 12 E C -0.906 175.689 176.600 -0.009 0.000 0.980 12 E CA 0.039 56.434 56.400 -0.010 0.000 0.927 12 E CB 0.670 30.366 29.700 -0.007 0.000 0.934 12 E HN 0.362 nan 8.360 nan 0.000 0.459 13 Q N 3.539 123.328 119.800 -0.018 0.000 2.330 13 Q HA 0.209 4.547 4.340 -0.004 0.000 0.269 13 Q C -0.961 175.013 176.000 -0.044 0.000 1.022 13 Q CA -0.797 54.995 55.803 -0.019 0.000 0.796 13 Q CB 1.624 30.349 28.738 -0.022 0.000 1.271 13 Q HN 0.460 nan 8.270 nan 0.000 0.450 14 N N 3.719 122.403 118.700 -0.026 0.000 2.602 14 N HA 0.228 4.966 4.740 -0.004 0.000 0.238 14 N C -1.126 174.289 175.510 -0.158 0.000 1.084 14 N CA 0.071 53.074 53.050 -0.077 0.000 0.952 14 N CB 0.126 38.643 38.487 0.050 0.000 1.244 14 N HN 0.499 nan 8.380 nan 0.000 0.512 15 L N 2.831 123.867 121.223 -0.312 0.000 2.325 15 L HA 0.481 4.818 4.340 -0.004 0.000 0.279 15 L C -0.586 175.919 176.870 -0.608 0.000 1.054 15 L CA -0.719 53.970 54.840 -0.252 0.000 0.804 15 L CB 0.772 42.740 42.059 -0.150 0.000 1.200 15 L HN 0.353 nan 8.230 nan 0.000 0.436 16 F N 3.137 123.083 119.950 -0.007 0.000 2.445 16 F HA 0.527 5.051 4.527 -0.003 0.000 0.348 16 F C -0.059 175.737 175.800 -0.007 0.000 1.125 16 F CA -0.769 57.227 58.000 -0.006 0.000 0.983 16 F CB 1.731 40.727 39.000 -0.006 0.000 1.198 16 F HN 0.087 nan 8.300 nan 0.000 0.436 17 V N -0.897 119.064 119.914 0.079 0.000 3.078 17 V HA 0.551 4.669 4.120 -0.004 0.000 0.311 17 V C -0.951 175.168 176.094 0.041 0.000 1.138 17 V CA -0.954 61.374 62.300 0.046 0.000 1.007 17 V CB 2.115 33.940 31.823 0.002 0.000 1.045 17 V HN 0.589 nan 8.190 nan 0.000 0.432 18 D N 1.151 121.570 120.400 0.031 0.000 2.304 18 D HA 0.440 5.078 4.640 -0.004 0.000 0.250 18 D C 1.200 177.506 176.300 0.011 0.000 1.107 18 D CA 0.538 54.551 54.000 0.023 0.000 0.885 18 D CB 2.251 43.063 40.800 0.020 0.000 1.192 18 D HN 0.910 nan 8.370 nan 0.000 0.436 19 A N 4.479 127.304 122.820 0.007 0.000 1.978 19 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 19 A C 1.640 179.224 177.584 0.001 0.000 1.170 19 A CA 1.268 53.306 52.037 0.000 0.000 0.636 19 A CB -0.091 18.909 19.000 0.001 0.000 0.810 19 A HN 0.609 nan 8.150 nan 0.000 0.448 20 E N -0.118 120.085 120.200 0.004 0.000 2.478 20 E HA 0.251 4.599 4.350 -0.004 0.000 0.194 20 E C 0.897 177.501 176.600 0.005 0.000 1.045 20 E CA 0.552 56.954 56.400 0.005 0.000 0.868 20 E CB -0.441 29.263 29.700 0.007 0.000 0.885 20 E HN 0.576 nan 8.360 nan 0.000 0.505 21 A N 1.169 123.992 122.820 0.006 0.000 2.425 21 A HA 0.247 4.564 4.320 -0.004 0.000 0.242 21 A C 0.278 177.865 177.584 0.003 0.000 1.077 21 A CA -0.177 51.864 52.037 0.006 0.000 0.781 21 A CB 0.188 19.192 19.000 0.007 0.000 1.020 21 A HN 0.172 nan 8.150 nan 0.000 0.494 22 L N 2.052 123.278 121.223 0.005 0.000 2.326 22 L HA 0.124 4.462 4.340 -0.004 0.000 0.278 22 L C 1.440 178.311 176.870 0.001 0.000 1.092 22 L CA -0.591 54.252 54.840 0.004 0.000 0.810 22 L CB 1.011 43.075 42.059 0.010 0.000 1.153 22 L HN 0.878 nan 8.230 nan 0.000 0.439 23 L N 2.563 123.785 121.223 -0.002 0.000 2.131 23 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 23 L C 2.530 179.397 176.870 -0.005 0.000 1.092 23 L CA 2.133 56.970 54.840 -0.006 0.000 0.759 23 L CB -0.411 41.642 42.059 -0.009 0.000 0.903 23 L HN 0.877 nan 8.230 nan 0.000 0.435 24 S N -1.465 114.234 115.700 -0.002 0.000 2.359 24 S HA -0.204 4.264 4.470 -0.004 0.000 0.224 24 S C 1.750 176.352 174.600 0.003 0.000 1.035 24 S CA 1.270 59.470 58.200 0.000 0.000 1.018 24 S CB -0.824 62.380 63.200 0.008 0.000 0.876 24 S HN 0.506 nan 8.310 nan 0.000 0.448 25 D N 1.407 121.810 120.400 0.006 0.000 2.117 25 D HA -0.003 4.634 4.640 -0.004 0.000 0.198 25 D C 2.196 178.496 176.300 -0.001 0.000 0.982 25 D CA 0.981 54.983 54.000 0.004 0.000 0.828 25 D CB -0.525 40.278 40.800 0.005 0.000 0.967 25 D HN 0.332 nan 8.370 nan 0.000 0.464 26 V N 1.204 121.118 119.914 -0.001 0.000 2.295 26 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 26 V C 2.640 178.732 176.094 -0.003 0.000 1.049 26 V CA 1.187 63.487 62.300 -0.001 0.000 1.024 26 V CB -0.445 31.376 31.823 -0.003 0.000 0.648 26 V HN 0.180 nan 8.190 nan 0.000 0.447 27 L N -0.830 120.389 121.223 -0.007 0.000 2.056 27 L HA -0.127 4.211 4.340 -0.004 0.000 0.207 27 L C 2.770 179.635 176.870 -0.009 0.000 1.078 27 L CA 1.586 56.420 54.840 -0.009 0.000 0.749 27 L CB -0.557 41.494 42.059 -0.014 0.000 0.901 27 L HN 0.211 nan 8.230 nan 0.000 0.433 28 R N -0.349 120.147 120.500 -0.007 0.000 2.057 28 R HA -0.121 4.217 4.340 -0.004 0.000 0.229 28 R C 2.339 178.633 176.300 -0.010 0.000 1.136 28 R CA 1.415 57.512 56.100 -0.006 0.000 0.952 28 R CB -0.214 30.087 30.300 0.002 0.000 0.848 28 R HN 0.426 nan 8.270 nan 0.000 0.430 29 Q N -0.080 119.713 119.800 -0.011 0.000 2.123 29 Q HA -0.057 4.281 4.340 -0.004 0.000 0.196 29 Q C 2.125 178.117 176.000 -0.013 0.000 0.958 29 Q CA 0.924 56.715 55.803 -0.019 0.000 0.841 29 Q CB 0.237 28.960 28.738 -0.025 0.000 0.915 29 Q HN 0.361 nan 8.270 nan 0.000 0.455 30 Q N 0.115 119.912 119.800 -0.004 0.000 2.096 30 Q HA 0.028 4.365 4.340 -0.004 0.000 0.197 30 Q C 1.671 177.674 176.000 0.006 0.000 0.964 30 Q CA 0.814 56.620 55.803 0.006 0.000 0.838 30 Q CB 0.349 29.098 28.738 0.018 0.000 0.906 30 Q HN 0.322 nan 8.270 nan 0.000 0.444 31 L N -1.161 120.063 121.223 0.001 0.000 2.640 31 L HA 0.284 4.622 4.340 -0.004 0.000 0.230 31 L C 0.911 177.777 176.870 -0.006 0.000 1.123 31 L CA 0.273 55.113 54.840 -0.000 0.000 0.900 31 L CB 0.397 42.455 42.059 -0.002 0.000 1.146 31 L HN 0.372 nan 8.230 nan 0.000 0.484 32 G N 1.228 110.022 108.800 -0.009 0.000 2.153 32 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.252 32 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.252 32 G C 0.255 175.148 174.900 -0.012 0.000 0.994 32 G CA -0.096 44.996 45.100 -0.013 0.000 0.698 32 G HN 0.282 nan 8.290 nan 0.000 0.521 33 L N 2.072 123.288 121.223 -0.011 0.000 2.466 33 L HA 0.268 4.606 4.340 -0.004 0.000 0.248 33 L C 1.998 178.861 176.870 -0.012 0.000 1.240 33 L CA 0.305 55.137 54.840 -0.013 0.000 1.180 33 L CB 0.134 42.183 42.059 -0.016 0.000 1.413 33 L HN 0.366 nan 8.230 nan 0.000 0.406 34 T N -4.142 110.409 114.554 -0.005 0.000 3.160 34 T HA -0.043 4.305 4.350 -0.004 0.000 0.257 34 T C 1.775 176.476 174.700 0.001 0.000 1.147 34 T CA 0.541 62.645 62.100 0.006 0.000 1.064 34 T CB 0.117 68.999 68.868 0.024 0.000 0.949 34 T HN 0.538 nan 8.240 nan 0.000 0.526 35 G N 1.165 109.957 108.800 -0.013 0.000 2.679 35 G HA2 0.134 4.092 3.960 -0.004 0.000 0.212 35 G HA3 0.134 4.092 3.960 -0.004 0.000 0.212 35 G C 0.453 175.311 174.900 -0.070 0.000 1.137 35 G CA -0.136 44.946 45.100 -0.031 0.000 0.787 35 G HN 0.533 nan 8.290 nan 0.000 0.534 36 V N 2.670 122.547 119.914 -0.062 0.000 2.370 36 V HA 0.179 4.297 4.120 -0.004 0.000 0.257 36 V C -0.093 175.937 176.094 -0.107 0.000 1.064 36 V CA -0.624 61.629 62.300 -0.078 0.000 0.975 36 V CB 0.572 32.366 31.823 -0.048 0.000 1.067 36 V HN 0.092 nan 8.190 nan 0.000 0.485 37 K N 3.679 123.954 120.400 -0.208 0.000 2.218 37 K HA 0.550 4.868 4.320 -0.004 0.000 0.276 37 K C -0.503 175.992 176.600 -0.174 0.000 1.022 37 K CA -0.412 55.664 56.287 -0.352 0.000 0.946 37 K CB 2.099 34.050 32.500 -0.916 0.000 1.000 37 K HN 0.355 nan 8.250 nan 0.000 0.468 38 V N 1.997 121.911 119.914 0.001 0.000 2.444 38 V HA 0.404 4.522 4.120 -0.004 0.000 0.294 38 V C 0.779 177.066 176.094 0.323 0.000 1.022 38 V CA -0.402 61.974 62.300 0.128 0.000 0.850 38 V CB 1.541 33.430 31.823 0.109 0.000 0.992 38 V HN 1.006 nan 8.190 nan 0.000 0.426 39 G N 2.080 111.051 108.800 0.286 0.000 2.508 39 G HA2 0.002 3.960 3.960 -0.004 0.000 0.217 39 G HA3 0.002 3.960 3.960 -0.004 0.000 0.217 39 G C 1.605 176.622 174.900 0.196 0.000 2.004 39 G CA 0.894 46.176 45.100 0.304 0.000 0.750 39 G HN 0.841 nan 8.290 nan 0.000 0.730 40 C N -0.189 119.113 119.300 0.003 0.000 2.432 40 C HA 0.260 4.718 4.460 -0.004 0.000 0.280 40 C C 1.575 176.600 174.990 0.060 0.000 1.353 40 C CA 1.144 60.105 59.018 -0.094 0.000 1.766 40 C CB -0.954 26.607 27.740 -0.299 0.000 1.924 40 C HN 0.700 nan 8.230 nan 0.000 0.509 41 E N -0.275 119.961 120.200 0.061 0.000 3.170 41 E HA -0.268 4.080 4.350 -0.004 0.000 0.284 41 E C 0.486 177.111 176.600 0.041 0.000 0.967 41 E CA 1.113 57.551 56.400 0.064 0.000 0.919 41 E CB -1.442 28.317 29.700 0.098 0.000 1.469 41 E HN 0.859 nan 8.360 nan 0.000 0.444 42 Q N -1.175 118.634 119.800 0.016 0.000 2.118 42 Q HA 0.242 4.580 4.340 -0.004 0.000 0.219 42 Q C 0.991 176.984 176.000 -0.013 0.000 0.794 42 Q CA 0.390 56.199 55.803 0.010 0.000 1.035 42 Q CB 1.652 30.403 28.738 0.021 0.000 1.177 42 Q HN 0.376 nan 8.270 nan 0.000 0.478 43 G N 1.556 110.344 108.800 -0.020 0.000 2.148 43 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.254 43 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.254 43 G C 0.598 175.470 174.900 -0.046 0.000 0.981 43 G CA 0.486 45.566 45.100 -0.033 0.000 0.670 43 G HN 0.388 nan 8.290 nan 0.000 0.528 44 Q N -1.301 118.475 119.800 -0.040 0.000 2.317 44 Q HA 0.243 4.581 4.340 -0.004 0.000 0.220 44 Q C 2.400 178.447 176.000 0.077 0.000 0.873 44 Q CA 0.951 56.745 55.803 -0.015 0.000 0.936 44 Q CB 0.462 29.191 28.738 -0.015 0.000 1.105 44 Q HN 1.076 nan 8.270 nan 0.000 0.520 45 C N -3.836 115.462 119.300 -0.003 0.000 3.545 45 C HA 0.603 5.061 4.460 -0.004 0.000 0.368 45 C C 1.607 176.584 174.990 -0.022 0.000 1.400 45 C CA 0.303 59.303 59.018 -0.031 0.000 1.848 45 C CB 0.152 27.801 27.740 -0.151 0.000 2.576 45 C HN 0.529 nan 8.230 nan 0.000 0.683 46 G N 1.258 110.040 108.800 -0.030 0.000 2.189 46 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.267 46 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.267 46 G C 1.335 176.179 174.900 -0.093 0.000 0.975 46 G CA 1.002 46.060 45.100 -0.068 0.000 0.644 46 G HN 1.547 nan 8.290 nan 0.000 0.537 47 A N -0.067 122.715 122.820 -0.064 0.000 1.978 47 A HA 0.034 4.351 4.320 -0.004 0.000 0.220 47 A C 2.501 180.015 177.584 -0.117 0.000 1.170 47 A CA 2.442 54.426 52.037 -0.089 0.000 0.636 47 A CB -0.929 18.040 19.000 -0.053 0.000 0.810 47 A HN 1.846 nan 8.150 nan 0.000 0.448 48 C N -0.951 118.304 119.300 -0.074 0.000 2.480 48 C HA 0.515 4.973 4.460 -0.004 0.000 0.317 48 C C 0.790 175.750 174.990 -0.050 0.000 1.300 48 C CA -0.936 58.045 59.018 -0.062 0.000 1.706 48 C CB -2.203 25.518 27.740 -0.032 0.000 1.840 48 C HN 0.293 nan 8.230 nan 0.000 0.596 49 S N 1.612 117.279 115.700 -0.056 0.000 2.546 49 S HA 0.416 4.883 4.470 -0.004 0.000 0.290 49 S C 0.302 174.881 174.600 -0.034 0.000 1.290 49 S CA 0.339 58.517 58.200 -0.036 0.000 1.069 49 S CB 0.571 63.749 63.200 -0.037 0.000 0.846 49 S HN 1.055 nan 8.310 nan 0.000 0.495 50 V N 1.373 121.276 119.914 -0.018 0.000 3.130 50 V HA 0.675 4.793 4.120 -0.004 0.000 0.310 50 V C -0.683 175.409 176.094 -0.004 0.000 1.158 50 V CA -1.215 61.074 62.300 -0.019 0.000 1.029 50 V CB 1.592 33.403 31.823 -0.021 0.000 1.057 50 V HN 0.706 nan 8.190 nan 0.000 0.436 51 I N 2.717 123.284 120.570 -0.005 0.000 2.331 51 I HA 0.485 4.653 4.170 -0.004 0.000 0.292 51 I C -0.772 175.348 176.117 0.005 0.000 0.998 51 I CA -0.402 60.904 61.300 0.009 0.000 1.267 51 I CB 1.534 39.538 38.000 0.007 0.000 1.386 51 I HN 0.539 nan 8.210 nan 0.000 0.476 52 L N 6.886 128.117 121.223 0.013 0.000 2.342 52 L HA 0.450 4.788 4.340 -0.004 0.000 0.276 52 L C -0.398 176.479 176.870 0.012 0.000 0.997 52 L CA -0.116 54.728 54.840 0.007 0.000 0.838 52 L CB 0.610 42.671 42.059 0.004 0.000 1.224 52 L HN 0.511 nan 8.230 nan 0.000 0.416 53 D N 4.800 125.205 120.400 0.008 0.000 2.692 53 D HA -0.206 4.432 4.640 -0.004 0.000 0.233 53 D C 1.172 177.486 176.300 0.023 0.000 1.172 53 D CA 1.570 55.577 54.000 0.011 0.000 0.636 53 D CB -0.982 39.823 40.800 0.008 0.000 1.028 53 D HN 1.233 nan 8.370 nan 0.000 0.419 54 G N -1.191 107.625 108.800 0.028 0.000 2.199 54 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.254 54 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.254 54 G C 0.255 175.199 174.900 0.073 0.000 0.982 54 G CA 0.548 45.674 45.100 0.043 0.000 0.632 54 G HN 0.380 nan 8.290 nan 0.000 0.529 55 K N 0.603 121.044 120.400 0.068 0.000 2.182 55 K HA 0.608 4.926 4.320 -0.004 0.000 0.262 55 K C 0.131 176.780 176.600 0.082 0.000 0.957 55 K CA -0.741 55.601 56.287 0.092 0.000 0.842 55 K CB 2.570 35.109 32.500 0.065 0.000 1.099 55 K HN 0.084 nan 8.250 nan 0.000 0.438 56 V N 3.622 123.597 119.914 0.101 0.000 2.439 56 V HA 0.124 4.242 4.120 -0.004 0.000 0.271 56 V C 0.344 176.485 176.094 0.078 0.000 1.040 56 V CA -0.550 61.783 62.300 0.054 0.000 1.002 56 V CB 0.687 32.472 31.823 -0.064 0.000 1.000 56 V HN 0.546 nan 8.190 nan 0.000 0.477 57 V N 3.218 123.158 119.914 0.042 0.000 2.960 57 V HA 0.692 4.810 4.120 -0.004 0.000 0.315 57 V C -0.300 175.800 176.094 0.010 0.000 1.087 57 V CA -1.447 60.868 62.300 0.026 0.000 0.982 57 V CB 2.065 33.894 31.823 0.010 0.000 1.039 57 V HN 0.726 nan 8.190 nan 0.000 0.437 58 R N 2.234 122.733 120.500 -0.002 0.000 2.216 58 R HA 0.627 4.965 4.340 -0.004 0.000 0.332 58 R C 1.241 177.534 176.300 -0.012 0.000 1.056 58 R CA 0.340 56.433 56.100 -0.012 0.000 0.901 58 R CB 1.434 31.723 30.300 -0.019 0.000 1.039 58 R HN 1.014 nan 8.270 nan 0.000 0.456 59 A N 2.593 125.405 122.820 -0.013 0.000 2.070 59 A HA -0.169 4.149 4.320 -0.004 0.000 0.220 59 A C 1.975 179.557 177.584 -0.005 0.000 1.159 59 A CA 1.414 53.445 52.037 -0.010 0.000 0.656 59 A CB -0.624 18.369 19.000 -0.013 0.000 0.800 59 A HN 0.992 nan 8.150 nan 0.000 0.453 60 C N -1.411 117.888 119.300 -0.002 0.000 2.456 60 C HA 0.229 4.687 4.460 -0.004 0.000 0.279 60 C C 1.575 176.569 174.990 0.006 0.000 1.427 60 C CA 0.728 59.751 59.018 0.007 0.000 1.778 60 C CB -1.541 26.208 27.740 0.016 0.000 1.842 60 C HN 0.758 nan 8.230 nan 0.000 0.531 61 V N -2.040 117.872 119.914 -0.003 0.000 3.070 61 V HA 0.361 4.478 4.120 -0.004 0.000 0.345 61 V C 0.006 176.095 176.094 -0.008 0.000 1.403 61 V CA 0.169 62.466 62.300 -0.005 0.000 1.155 61 V CB -0.913 30.903 31.823 -0.012 0.000 1.140 61 V HN 0.409 nan 8.190 nan 0.000 0.505 62 T N 2.054 116.604 114.554 -0.006 0.000 2.809 62 T HA 0.450 4.798 4.350 -0.004 0.000 0.296 62 T C -0.181 174.515 174.700 -0.006 0.000 1.015 62 T CA -0.321 61.775 62.100 -0.008 0.000 0.954 62 T CB 1.370 70.233 68.868 -0.009 0.000 0.950 62 T HN 0.433 nan 8.240 nan 0.000 0.450 63 K N 2.721 123.117 120.400 -0.006 0.000 2.154 63 K HA 0.332 4.650 4.320 -0.004 0.000 0.264 63 K C 1.256 177.852 176.600 -0.008 0.000 1.008 63 K CA -0.889 55.396 56.287 -0.005 0.000 0.937 63 K CB 0.588 33.086 32.500 -0.003 0.000 1.002 63 K HN 0.345 nan 8.250 nan 0.000 0.469 64 M N 1.875 121.471 119.600 -0.008 0.000 2.279 64 M HA -0.158 4.320 4.480 -0.004 0.000 0.264 64 M C 1.617 177.907 176.300 -0.016 0.000 1.062 64 M CA 1.698 56.990 55.300 -0.014 0.000 1.099 64 M CB -0.926 31.665 32.600 -0.014 0.000 1.394 64 M HN 0.562 nan 8.290 nan 0.000 0.426 65 K N -0.732 119.661 120.400 -0.012 0.000 2.360 65 K HA -0.097 4.221 4.320 -0.004 0.000 0.201 65 K C 1.522 178.114 176.600 -0.013 0.000 1.046 65 K CA 0.827 57.107 56.287 -0.012 0.000 0.945 65 K CB -0.168 32.327 32.500 -0.008 0.000 0.750 65 K HN 0.180 nan 8.250 nan 0.000 0.464 66 R N 1.095 121.587 120.500 -0.013 0.000 2.317 66 R HA 0.148 4.485 4.340 -0.004 0.000 0.208 66 R C -0.148 176.144 176.300 -0.014 0.000 0.914 66 R CA 0.129 56.222 56.100 -0.012 0.000 1.060 66 R CB 0.429 30.722 30.300 -0.011 0.000 1.015 66 R HN 0.023 nan 8.270 nan 0.000 0.498 67 V N 2.135 122.038 119.914 -0.017 0.000 2.348 67 V HA 0.315 4.433 4.120 -0.004 0.000 0.270 67 V C 0.528 176.608 176.094 -0.024 0.000 1.037 67 V CA -0.919 61.369 62.300 -0.020 0.000 0.872 67 V CB 0.989 32.798 31.823 -0.024 0.000 1.002 67 V HN 0.147 nan 8.190 nan 0.000 0.464 68 A N 3.977 126.784 122.820 -0.021 0.000 2.386 68 A HA 0.359 4.676 4.320 -0.004 0.000 0.248 68 A C 0.165 177.731 177.584 -0.030 0.000 1.082 68 A CA -0.514 51.510 52.037 -0.023 0.000 0.789 68 A CB 0.043 19.033 19.000 -0.017 0.000 1.025 68 A HN 0.801 nan 8.150 nan 0.000 0.490 69 D N 0.563 120.943 120.400 -0.034 0.000 2.586 69 D HA 0.353 4.991 4.640 -0.004 0.000 0.234 69 D C 1.325 177.605 176.300 -0.032 0.000 1.132 69 D CA 2.195 56.171 54.000 -0.040 0.000 0.860 69 D CB 0.297 41.075 40.800 -0.037 0.000 1.159 69 D HN 1.134 nan 8.370 nan 0.000 0.490 70 G N 1.212 109.992 108.800 -0.034 0.000 2.175 70 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.244 70 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.244 70 G C 0.591 175.478 174.900 -0.021 0.000 0.982 70 G CA 0.211 45.296 45.100 -0.025 0.000 0.641 70 G HN 0.893 nan 8.290 nan 0.000 0.527 71 A N 0.015 122.822 122.820 -0.022 0.000 2.507 71 A HA 0.528 4.846 4.320 -0.004 0.000 0.235 71 A C 0.564 178.139 177.584 -0.016 0.000 1.070 71 A CA 0.619 52.645 52.037 -0.017 0.000 0.768 71 A CB 0.247 19.235 19.000 -0.019 0.000 1.011 71 A HN 0.412 nan 8.150 nan 0.000 0.502 72 Q N 0.606 120.400 119.800 -0.010 0.000 2.325 72 Q HA 0.558 4.896 4.340 -0.004 0.000 0.262 72 Q C -1.003 174.992 176.000 -0.009 0.000 0.968 72 Q CA 0.085 55.883 55.803 -0.009 0.000 0.877 72 Q CB 1.711 30.446 28.738 -0.005 0.000 1.253 72 Q HN 0.634 nan 8.270 nan 0.000 0.448 73 I N 1.246 121.809 120.570 -0.012 0.000 2.530 73 I HA 0.405 4.573 4.170 -0.004 0.000 0.297 73 I C -0.243 175.865 176.117 -0.015 0.000 1.011 73 I CA -0.574 60.718 61.300 -0.013 0.000 1.107 73 I CB 2.331 40.322 38.000 -0.016 0.000 1.285 73 I HN 0.331 nan 8.210 nan 0.000 0.436 74 T N 3.084 117.627 114.554 -0.018 0.000 2.841 74 T HA 0.482 4.830 4.350 -0.004 0.000 0.285 74 T C -0.059 174.620 174.700 -0.034 0.000 0.991 74 T CA -0.669 61.416 62.100 -0.026 0.000 0.966 74 T CB 1.591 70.441 68.868 -0.030 0.000 0.962 74 T HN 0.764 nan 8.240 nan 0.000 0.438 75 T N -0.114 114.417 114.554 -0.037 0.000 2.919 75 T HA 0.543 4.890 4.350 -0.004 0.000 0.282 75 T C 1.350 176.014 174.700 -0.059 0.000 1.020 75 T CA -0.814 61.258 62.100 -0.046 0.000 0.994 75 T CB 0.773 69.618 68.868 -0.038 0.000 1.180 75 T HN 0.204 nan 8.240 nan 0.000 0.566 76 I N 0.974 121.503 120.570 -0.068 0.000 2.335 76 I HA -0.064 4.104 4.170 -0.004 0.000 0.251 76 I C 2.118 178.202 176.117 -0.056 0.000 1.129 76 I CA 1.596 62.849 61.300 -0.080 0.000 1.402 76 I CB -0.764 37.184 38.000 -0.087 0.000 1.069 76 I HN 0.772 nan 8.210 nan 0.000 0.424 77 E N 0.027 120.204 120.200 -0.039 0.000 2.265 77 E HA -0.096 4.252 4.350 -0.004 0.000 0.196 77 E C 2.108 178.696 176.600 -0.019 0.000 0.996 77 E CA 1.148 57.534 56.400 -0.023 0.000 0.832 77 E CB -0.564 29.125 29.700 -0.018 0.000 0.756 77 E HN 0.584 nan 8.360 nan 0.000 0.491 78 G N -0.582 108.201 108.800 -0.028 0.000 2.986 78 G HA2 0.002 3.960 3.960 -0.004 0.000 0.213 78 G HA3 0.002 3.960 3.960 -0.004 0.000 0.213 78 G C 1.417 176.302 174.900 -0.025 0.000 1.156 78 G CA -0.101 44.988 45.100 -0.019 0.000 0.763 78 G HN 0.123 nan 8.290 nan 0.000 0.547 79 V N 0.337 120.219 119.914 -0.054 0.000 2.407 79 V HA 0.384 4.502 4.120 -0.004 0.000 0.245 79 V C 1.454 177.549 176.094 0.002 0.000 1.041 79 V CA 1.675 63.919 62.300 -0.094 0.000 1.040 79 V CB -0.179 31.524 31.823 -0.199 0.000 0.671 79 V HN 0.528 nan 8.190 nan 0.000 0.455 80 G N -1.247 107.558 108.800 0.009 0.000 2.368 80 G HA2 0.569 4.527 3.960 -0.004 0.000 0.293 80 G HA3 0.569 4.527 3.960 -0.004 0.000 0.293 80 G C -2.083 172.832 174.900 0.025 0.000 1.467 80 G CA -0.646 44.482 45.100 0.047 0.000 0.804 80 G HN 0.134 nan 8.290 nan 0.000 0.535 81 Q N -0.287 119.531 119.800 0.030 0.000 2.484 81 Q HA 0.571 4.909 4.340 -0.004 0.000 0.285 81 Q C -2.097 173.919 176.000 0.027 0.000 1.097 81 Q CA -1.701 54.115 55.803 0.022 0.000 0.802 81 Q CB 2.443 31.191 28.738 0.016 0.000 1.444 81 Q HN 0.225 nan 8.270 nan 0.000 0.429 82 P HA -0.205 nan 4.420 nan 0.000 0.216 82 P C -0.269 177.047 177.300 0.027 0.000 1.154 82 P CA 1.396 64.513 63.100 0.028 0.000 0.865 82 P CB 0.326 32.041 31.700 0.025 0.000 0.789 83 E N -1.540 118.674 120.200 0.023 0.000 2.411 83 E HA 0.118 4.465 4.350 -0.004 0.000 0.204 83 E C 0.002 176.617 176.600 0.024 0.000 1.059 83 E CA -0.046 56.368 56.400 0.023 0.000 1.112 83 E CB -0.500 29.212 29.700 0.020 0.000 1.168 83 E HN 0.049 nan 8.360 nan 0.000 0.445 84 N N 0.830 119.547 118.700 0.029 0.000 2.635 84 N HA 0.098 4.836 4.740 -0.004 0.000 0.252 84 N C -1.321 174.216 175.510 0.046 0.000 1.589 84 N CA -0.109 52.960 53.050 0.031 0.000 0.828 84 N CB 0.171 38.675 38.487 0.027 0.000 1.403 84 N HN 0.007 nan 8.380 nan 0.000 0.518 85 L N 1.322 122.575 121.223 0.050 0.000 2.416 85 L HA 0.240 4.578 4.340 -0.004 0.000 0.272 85 L C 1.158 178.086 176.870 0.095 0.000 1.161 85 L CA -0.510 54.376 54.840 0.076 0.000 0.845 85 L CB 0.438 42.541 42.059 0.073 0.000 1.119 85 L HN 0.395 nan 8.230 nan 0.000 0.464 86 H N 5.066 124.149 119.070 0.022 0.000 2.690 86 H HA 0.073 4.627 4.556 -0.003 0.000 0.365 86 H C -1.851 173.506 175.328 0.047 0.000 1.142 86 H CA -1.440 54.624 56.048 0.025 0.000 1.417 86 H CB 1.721 31.490 29.762 0.012 0.000 1.446 86 H HN 0.347 nan 8.280 nan 0.000 0.599 87 P HA -0.164 nan 4.420 nan 0.000 0.217 87 P C 1.790 179.227 177.300 0.229 0.000 1.151 87 P CA 1.237 64.330 63.100 -0.010 0.000 0.849 87 P CB 0.167 31.786 31.700 -0.135 0.000 0.787 88 L N -1.304 120.213 121.223 0.491 0.000 2.093 88 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 88 L C 2.596 179.678 176.870 0.353 0.000 1.085 88 L CA 1.526 56.610 54.840 0.407 0.000 0.755 88 L CB -0.758 41.454 42.059 0.255 0.000 0.904 88 L HN 0.011 nan 8.230 nan 0.000 0.435 89 Q N -0.255 119.696 119.800 0.251 0.000 2.079 89 Q HA -0.188 4.150 4.340 -0.004 0.000 0.200 89 Q C 2.207 178.346 176.000 0.233 0.000 0.974 89 Q CA 1.292 57.203 55.803 0.181 0.000 0.840 89 Q CB 0.024 28.825 28.738 0.106 0.000 0.898 89 Q HN 0.408 nan 8.270 nan 0.000 0.430 90 K N 0.386 120.903 120.400 0.195 0.000 2.057 90 K HA -0.111 4.207 4.320 -0.004 0.000 0.207 90 K C 2.108 178.832 176.600 0.207 0.000 1.049 90 K CA 1.163 57.546 56.287 0.159 0.000 0.931 90 K CB -0.172 32.393 32.500 0.109 0.000 0.714 90 K HN 0.134 nan 8.250 nan 0.000 0.440 91 A N 1.123 124.108 122.820 0.275 0.000 1.930 91 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 91 A C 1.887 179.697 177.584 0.377 0.000 1.175 91 A CA 0.848 53.088 52.037 0.339 0.000 0.627 91 A CB -0.796 18.394 19.000 0.316 0.000 0.815 91 A HN 0.474 nan 8.150 nan 0.000 0.443 92 W N 0.325 121.709 121.300 0.140 0.000 2.335 92 W HA -0.184 4.474 4.660 -0.003 0.000 0.311 92 W C 2.126 178.691 176.519 0.077 0.000 1.213 92 W CA 1.866 59.273 57.345 0.104 0.000 1.274 92 W CB -0.199 29.304 29.460 0.071 0.000 1.148 92 W HN 0.233 nan 8.180 nan 0.000 0.498 93 V N 0.476 120.548 119.914 0.263 0.000 2.343 93 V HA -0.310 3.808 4.120 -0.004 0.000 0.247 93 V C 2.119 178.217 176.094 0.006 0.000 1.051 93 V CA 1.649 64.010 62.300 0.102 0.000 1.036 93 V CB -1.189 30.673 31.823 0.065 0.000 0.654 93 V HN 0.090 nan 8.190 nan 0.000 0.451 94 L N -0.440 120.795 121.223 0.020 0.000 2.093 94 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 94 L C 2.139 178.868 176.870 -0.235 0.000 1.085 94 L CA 2.051 56.833 54.840 -0.097 0.000 0.755 94 L CB -0.578 41.425 42.059 -0.094 0.000 0.904 94 L HN 0.421 nan 8.230 nan 0.000 0.435 95 H N -0.940 118.103 119.070 -0.045 0.000 2.539 95 H HA 0.348 4.902 4.556 -0.004 0.000 0.269 95 H C 1.336 176.592 175.328 -0.119 0.000 0.980 95 H CA 0.506 56.501 56.048 -0.089 0.000 1.152 95 H CB 0.161 29.830 29.762 -0.155 0.000 1.407 95 H HN 0.366 nan 8.280 nan 0.000 0.564 96 G N 0.479 109.255 108.800 -0.040 0.000 2.176 96 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.252 96 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.252 96 G C 1.364 176.218 174.900 -0.077 0.000 1.024 96 G CA 0.396 45.460 45.100 -0.059 0.000 0.755 96 G HN 0.612 nan 8.290 nan 0.000 0.507 97 G N -0.334 108.363 108.800 -0.172 0.000 2.572 97 G HA2 0.433 4.391 3.960 -0.004 0.000 0.216 97 G HA3 0.433 4.391 3.960 -0.004 0.000 0.216 97 G C 0.924 175.833 174.900 0.016 0.000 1.133 97 G CA 1.102 45.999 45.100 -0.339 0.000 0.791 97 G HN 1.752 nan 8.290 nan 0.000 0.538 98 A N 0.250 123.185 122.820 0.192 0.000 2.391 98 A HA 0.603 4.921 4.320 -0.004 0.000 0.316 98 A C 0.849 178.499 177.584 0.109 0.000 1.381 98 A CA -0.383 51.787 52.037 0.221 0.000 0.998 98 A CB 0.531 19.683 19.000 0.253 0.000 1.147 98 A HN 0.373 nan 8.150 nan 0.000 0.545 99 Q N 1.223 121.083 119.800 0.099 0.000 1.957 99 Q HA -0.045 4.293 4.340 -0.004 0.000 0.251 99 Q C 2.277 178.344 176.000 0.112 0.000 0.973 99 Q CA 1.253 57.096 55.803 0.066 0.000 0.862 99 Q CB -0.269 28.503 28.738 0.056 0.000 0.962 99 Q HN 1.074 nan 8.270 nan 0.000 0.473 100 C N -0.500 118.891 119.300 0.153 0.000 2.432 100 C HA 0.231 4.689 4.460 -0.004 0.000 0.280 100 C C 1.782 176.982 174.990 0.350 0.000 1.353 100 C CA 0.405 59.561 59.018 0.230 0.000 1.766 100 C CB -1.237 26.623 27.740 0.201 0.000 1.924 100 C HN 0.908 nan 8.230 nan 0.000 0.509 101 G N -0.530 108.450 108.800 0.300 0.000 2.199 101 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.254 101 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.254 101 G C 0.491 175.577 174.900 0.310 0.000 0.982 101 G CA 0.510 45.808 45.100 0.330 0.000 0.632 101 G HN 0.632 nan 8.290 nan 0.000 0.529 102 F N 1.420 121.409 119.950 0.064 0.000 2.234 102 F HA -0.012 4.513 4.527 -0.004 0.000 0.299 102 F C 2.810 178.601 175.800 -0.015 0.000 1.087 102 F CA 2.350 60.246 58.000 -0.173 0.000 1.340 102 F CB -0.052 38.764 39.000 -0.306 0.000 1.031 102 F HN 0.561 nan 8.300 nan 0.000 0.500 103 C N -1.425 118.002 119.300 0.211 0.000 2.618 103 C HA 0.174 4.632 4.460 -0.004 0.000 0.264 103 C C 2.590 177.730 174.990 0.250 0.000 1.334 103 C CA 0.389 59.553 59.018 0.244 0.000 1.731 103 C CB -1.406 26.601 27.740 0.445 0.000 1.852 103 C HN 0.316 nan 8.230 nan 0.000 0.566 104 S N 2.901 118.686 115.700 0.142 0.000 2.355 104 S HA -0.017 4.451 4.470 -0.004 0.000 0.222 104 S C -0.422 174.084 174.600 -0.157 0.000 1.031 104 S CA 1.843 60.055 58.200 0.020 0.000 0.993 104 S CB -1.230 61.995 63.200 0.041 0.000 0.859 104 S HN 0.499 nan 8.310 nan 0.000 0.453 105 P HA -0.084 nan 4.420 nan 0.000 0.215 105 P C 1.728 178.947 177.300 -0.136 0.000 1.157 105 P CA 1.440 64.451 63.100 -0.149 0.000 0.874 105 P CB -0.436 31.188 31.700 -0.127 0.000 0.790 106 G N -1.591 107.149 108.800 -0.100 0.000 2.421 106 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.216 106 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.216 106 G C 1.293 176.136 174.900 -0.096 0.000 1.171 106 G CA 0.394 45.433 45.100 -0.102 0.000 0.775 106 G HN 0.162 nan 8.290 nan 0.000 0.543 107 F N 0.618 120.485 119.950 -0.139 0.000 2.171 107 F HA 0.087 4.612 4.527 -0.004 0.000 0.300 107 F C 2.558 178.234 175.800 -0.207 0.000 1.090 107 F CA 0.844 58.754 58.000 -0.150 0.000 1.293 107 F CB -0.060 38.870 39.000 -0.117 0.000 1.013 107 F HN 0.063 nan 8.300 nan 0.000 0.486 108 I N -1.271 119.119 120.570 -0.299 0.000 2.353 108 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 108 I C 2.172 178.178 176.117 -0.184 0.000 1.119 108 I CA 0.573 61.615 61.300 -0.430 0.000 1.417 108 I CB -0.371 37.266 38.000 -0.605 0.000 1.078 108 I HN -0.114 nan 8.210 nan 0.000 0.421 109 V N -0.146 119.688 119.914 -0.133 0.000 2.358 109 V HA -0.289 3.828 4.120 -0.004 0.000 0.246 109 V C 2.597 178.693 176.094 0.003 0.000 1.047 109 V CA 2.190 64.439 62.300 -0.085 0.000 1.035 109 V CB -0.496 31.283 31.823 -0.073 0.000 0.658 109 V HN 0.459 nan 8.190 nan 0.000 0.452 110 S N -0.024 115.730 115.700 0.091 0.000 2.370 110 S HA -0.206 4.262 4.470 -0.004 0.000 0.226 110 S C 2.126 176.910 174.600 0.307 0.000 1.033 110 S CA 1.746 60.102 58.200 0.261 0.000 1.011 110 S CB -0.341 63.060 63.200 0.334 0.000 0.852 110 S HN 0.613 nan 8.310 nan 0.000 0.457 111 A N 1.256 124.256 122.820 0.300 0.000 1.933 111 A HA -0.060 4.258 4.320 -0.004 0.000 0.218 111 A C 2.158 179.695 177.584 -0.077 0.000 1.175 111 A CA 1.693 53.805 52.037 0.125 0.000 0.628 111 A CB -0.651 18.578 19.000 0.381 0.000 0.814 111 A HN 0.612 nan 8.150 nan 0.000 0.444 112 K N -0.533 119.823 120.400 -0.073 0.000 2.057 112 K HA -0.126 4.192 4.320 -0.004 0.000 0.207 112 K C 2.036 178.557 176.600 -0.132 0.000 1.049 112 K CA 1.342 57.557 56.287 -0.121 0.000 0.931 112 K CB -0.493 31.893 32.500 -0.190 0.000 0.714 112 K HN 0.416 nan 8.250 nan 0.000 0.440 113 G N 1.670 110.418 108.800 -0.087 0.000 2.422 113 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.218 113 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.218 113 G C 1.407 176.082 174.900 -0.374 0.000 1.146 113 G CA 0.750 45.818 45.100 -0.053 0.000 0.769 113 G HN 0.312 nan 8.290 nan 0.000 0.547 114 L N 0.521 121.213 121.223 -0.885 0.000 1.994 114 L HA 0.102 4.440 4.340 -0.004 0.000 0.208 114 L C 2.610 179.057 176.870 -0.706 0.000 1.071 114 L CA 1.497 55.386 54.840 -1.584 0.000 0.745 114 L CB -0.560 40.465 42.059 -1.724 0.000 0.892 114 L HN 0.185 nan 8.230 nan 0.000 0.431 115 L N -0.471 120.502 121.223 -0.416 0.000 2.275 115 L HA -0.146 4.192 4.340 -0.004 0.000 0.215 115 L C 1.693 178.466 176.870 -0.161 0.000 1.119 115 L CA 0.783 55.488 54.840 -0.225 0.000 0.790 115 L CB -0.767 41.230 42.059 -0.104 0.000 0.919 115 L HN 0.315 nan 8.230 nan 0.000 0.443 116 D N -0.843 119.461 120.400 -0.159 0.000 2.347 116 D HA -0.088 4.549 4.640 -0.004 0.000 0.215 116 D C 2.008 178.258 176.300 -0.082 0.000 0.976 116 D CA 1.438 55.387 54.000 -0.086 0.000 0.884 116 D CB 0.230 40.999 40.800 -0.051 0.000 0.915 116 D HN 0.417 nan 8.370 nan 0.000 0.526 117 T N -3.491 110.977 114.554 -0.143 0.000 2.955 117 T HA 0.066 4.413 4.350 -0.004 0.000 0.251 117 T C 0.547 175.193 174.700 -0.090 0.000 1.002 117 T CA -0.354 61.695 62.100 -0.084 0.000 0.970 117 T CB 0.442 69.291 68.868 -0.030 0.000 1.091 117 T HN -0.145 nan 8.240 nan 0.000 0.495 118 N N 0.672 119.279 118.700 -0.155 0.000 2.607 118 N HA 0.602 5.340 4.740 -0.004 0.000 0.271 118 N C 0.636 176.070 175.510 -0.127 0.000 1.142 118 N CA 0.070 53.046 53.050 -0.123 0.000 0.810 118 N CB 1.465 39.874 38.487 -0.131 0.000 1.306 118 N HN 0.199 nan 8.380 nan 0.000 0.536 119 A N 1.972 124.743 122.820 -0.081 0.000 1.969 119 A HA -0.047 4.271 4.320 -0.004 0.000 0.218 119 A C 0.722 178.272 177.584 -0.057 0.000 1.169 119 A CA 1.256 53.254 52.037 -0.064 0.000 0.635 119 A CB 0.006 18.982 19.000 -0.040 0.000 0.810 119 A HN 0.559 nan 8.150 nan 0.000 0.445 120 D N -0.526 119.842 120.400 -0.053 0.000 2.749 120 D HA 0.268 4.906 4.640 -0.004 0.000 0.338 120 D C -2.727 173.546 176.300 -0.045 0.000 1.236 120 D CA -1.948 52.027 54.000 -0.041 0.000 0.845 120 D CB 0.623 41.407 40.800 -0.027 0.000 1.080 120 D HN 0.201 nan 8.370 nan 0.000 0.497 121 P HA 0.136 nan 4.420 nan 0.000 0.274 121 P C 0.110 177.385 177.300 -0.042 0.000 1.231 121 P CA -0.322 62.740 63.100 -0.064 0.000 0.790 121 P CB 1.031 32.666 31.700 -0.108 0.000 0.951 122 S N 1.870 117.553 115.700 -0.029 0.000 2.603 122 S HA 0.211 4.679 4.470 -0.004 0.000 0.268 122 S C 1.368 175.957 174.600 -0.018 0.000 1.317 122 S CA -0.581 57.608 58.200 -0.018 0.000 1.012 122 S CB 0.889 64.083 63.200 -0.009 0.000 0.926 122 S HN 0.347 nan 8.310 nan 0.000 0.539 123 R N 0.625 121.119 120.500 -0.011 0.000 2.105 123 R HA -0.120 4.218 4.340 -0.004 0.000 0.239 123 R C 2.307 178.613 176.300 0.010 0.000 1.135 123 R CA 1.747 57.846 56.100 -0.002 0.000 0.967 123 R CB -0.372 29.926 30.300 -0.003 0.000 0.861 123 R HN 0.799 nan 8.270 nan 0.000 0.442 124 E N 0.532 120.738 120.200 0.010 0.000 2.110 124 E HA -0.190 4.157 4.350 -0.004 0.000 0.193 124 E C 1.282 177.898 176.600 0.026 0.000 0.988 124 E CA 1.278 57.689 56.400 0.020 0.000 0.804 124 E CB 0.075 29.784 29.700 0.015 0.000 0.745 124 E HN 0.280 nan 8.360 nan 0.000 0.458 125 D N -0.039 120.369 120.400 0.014 0.000 2.123 125 D HA -0.144 4.493 4.640 -0.004 0.000 0.196 125 D C 2.054 178.360 176.300 0.011 0.000 0.992 125 D CA 0.788 54.801 54.000 0.021 0.000 0.833 125 D CB -0.236 40.559 40.800 -0.008 0.000 0.954 125 D HN 0.080 nan 8.370 nan 0.000 0.455 126 V N 1.049 120.937 119.914 -0.043 0.000 2.295 126 V HA -0.239 3.879 4.120 -0.004 0.000 0.246 126 V C 2.463 178.520 176.094 -0.062 0.000 1.049 126 V CA 1.655 63.871 62.300 -0.140 0.000 1.024 126 V CB -0.405 31.367 31.823 -0.086 0.000 0.648 126 V HN 0.125 nan 8.190 nan 0.000 0.447 127 R N 0.050 120.593 120.500 0.072 0.000 2.081 127 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 127 R C 2.081 178.468 176.300 0.143 0.000 1.131 127 R CA 1.688 57.879 56.100 0.151 0.000 0.960 127 R CB -0.490 29.869 30.300 0.099 0.000 0.856 127 R HN 0.511 nan 8.270 nan 0.000 0.436 128 D N -0.141 120.323 120.400 0.106 0.000 2.144 128 D HA -0.227 4.410 4.640 -0.004 0.000 0.199 128 D C 1.465 177.860 176.300 0.158 0.000 0.984 128 D CA 0.763 54.826 54.000 0.105 0.000 0.834 128 D CB -0.269 40.583 40.800 0.086 0.000 0.955 128 D HN 0.364 nan 8.370 nan 0.000 0.465 129 W N 0.733 122.020 121.300 -0.022 0.000 2.379 129 W HA -0.128 4.530 4.660 -0.003 0.000 0.307 129 W C 1.770 178.409 176.519 0.200 0.000 1.200 129 W CA 0.785 58.154 57.345 0.040 0.000 1.297 129 W CB -0.667 28.694 29.460 -0.164 0.000 1.140 129 W HN -0.030 nan 8.180 nan 0.000 0.507 130 F N 0.909 121.116 119.950 0.428 0.000 2.293 130 F HA -0.254 4.271 4.527 -0.004 0.000 0.300 130 F C 2.602 178.496 175.800 0.156 0.000 1.086 130 F CA 1.213 59.391 58.000 0.296 0.000 1.375 130 F CB -0.491 38.759 39.000 0.417 0.000 1.045 130 F HN -0.004 nan 8.300 nan 0.000 0.516 131 Q N 1.567 121.529 119.800 0.269 0.000 2.049 131 Q HA -0.195 4.143 4.340 -0.004 0.000 0.198 131 Q C 2.106 178.090 176.000 -0.026 0.000 0.971 131 Q CA 1.685 57.561 55.803 0.122 0.000 0.833 131 Q CB -0.256 28.522 28.738 0.066 0.000 0.896 131 Q HN 0.280 nan 8.270 nan 0.000 0.434 132 K N -1.145 119.182 120.400 -0.121 0.000 2.148 132 K HA -0.154 4.164 4.320 -0.004 0.000 0.204 132 K C 1.264 177.551 176.600 -0.523 0.000 1.050 132 K CA 1.240 57.315 56.287 -0.352 0.000 0.942 132 K CB -0.102 32.109 32.500 -0.482 0.000 0.724 132 K HN 0.430 nan 8.250 nan 0.000 0.446 133 H N 0.609 119.518 119.070 -0.267 0.000 2.539 133 H HA 0.166 4.720 4.556 -0.004 0.000 0.267 133 H C -0.041 175.225 175.328 -0.104 0.000 0.982 133 H CA 0.246 56.152 56.048 -0.237 0.000 1.146 133 H CB 0.414 29.987 29.762 -0.316 0.000 1.382 133 H HN 0.157 nan 8.280 nan 0.000 0.577 134 R N 0.980 121.489 120.500 0.015 0.000 3.525 134 R HA -0.134 4.204 4.340 -0.004 0.000 0.276 134 R C -0.724 175.687 176.300 0.185 0.000 1.116 134 R CA 0.073 56.227 56.100 0.090 0.000 0.745 134 R CB -2.375 27.899 30.300 -0.043 0.000 1.185 134 R HN 0.393 nan 8.270 nan 0.000 0.454 135 N N 0.985 119.731 118.700 0.077 0.000 2.399 135 N HA 0.262 5.000 4.740 -0.004 0.000 0.259 135 N C 0.136 175.649 175.510 0.005 0.000 1.160 135 N CA 0.454 53.298 53.050 -0.343 0.000 0.946 135 N CB 1.284 39.103 38.487 -1.114 0.000 1.156 135 N HN 0.313 nan 8.380 nan 0.000 0.489 136 A N 1.911 124.789 122.820 0.096 0.000 2.305 136 A HA 0.506 4.824 4.320 -0.004 0.000 0.322 136 A C -0.298 177.528 177.584 0.403 0.000 1.187 136 A CA -0.623 51.556 52.037 0.237 0.000 0.825 136 A CB 0.945 19.752 19.000 -0.322 0.000 1.164 136 A HN 0.705 nan 8.150 nan 0.000 0.498 137 C N 2.559 122.077 119.300 0.364 0.000 2.535 137 C HA 0.760 5.217 4.460 -0.004 0.000 0.319 137 C C 0.993 176.010 174.990 0.045 0.000 1.171 137 C CA -0.549 58.531 59.018 0.104 0.000 1.394 137 C CB 1.459 29.043 27.740 -0.261 0.000 1.990 137 C HN 1.081 nan 8.230 nan 0.000 0.466 138 R N 2.412 123.011 120.500 0.166 0.000 2.308 138 R HA 0.292 4.630 4.340 -0.004 0.000 0.202 138 R C 1.318 177.597 176.300 -0.035 0.000 0.898 138 R CA 1.211 57.327 56.100 0.026 0.000 1.046 138 R CB -0.631 29.735 30.300 0.110 0.000 1.026 138 R HN 0.867 nan 8.270 nan 0.000 0.512 139 C N -1.551 117.827 119.300 0.130 0.000 2.518 139 C HA 0.166 4.624 4.460 -0.004 0.000 0.283 139 C C 2.156 177.176 174.990 0.050 0.000 1.351 139 C CA 0.910 60.054 59.018 0.210 0.000 1.745 139 C CB 0.020 27.886 27.740 0.210 0.000 2.107 139 C HN 0.643 nan 8.230 nan 0.000 0.502 140 T N -2.828 111.680 114.554 -0.076 0.000 3.014 140 T HA 0.337 4.685 4.350 -0.004 0.000 0.250 140 T C 1.569 176.241 174.700 -0.046 0.000 1.060 140 T CA 1.229 63.289 62.100 -0.067 0.000 1.040 140 T CB -0.007 68.772 68.868 -0.148 0.000 0.971 140 T HN 0.862 nan 8.240 nan 0.000 0.497 141 G N 0.893 109.598 108.800 -0.158 0.000 2.155 141 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.257 141 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.257 141 G C 0.591 175.505 174.900 0.023 0.000 0.983 141 G CA 0.588 45.658 45.100 -0.050 0.000 0.676 141 G HN 0.665 nan 8.290 nan 0.000 0.528 142 Y N -1.675 118.586 120.300 -0.066 0.000 3.300 142 Y HA -0.404 4.144 4.550 -0.004 0.000 0.453 142 Y C 2.203 178.022 175.900 -0.134 0.000 1.180 142 Y CA 2.875 60.922 58.100 -0.089 0.000 2.522 142 Y CB -1.559 36.923 38.460 0.038 0.000 0.854 142 Y HN 0.506 nan 8.280 nan 0.000 0.511 143 K N 0.864 121.231 120.400 -0.056 0.000 2.074 143 K HA -0.183 4.135 4.320 -0.004 0.000 0.209 143 K C -1.184 175.312 176.600 -0.173 0.000 1.048 143 K CA 2.209 58.388 56.287 -0.179 0.000 0.926 143 K CB -0.708 31.506 32.500 -0.477 0.000 0.713 143 K HN 0.325 nan 8.250 nan 0.000 0.444 144 P HA -0.121 nan 4.420 nan 0.000 0.220 144 P C 1.033 178.088 177.300 -0.407 0.000 1.148 144 P CA 1.070 64.065 63.100 -0.174 0.000 0.803 144 P CB 0.020 31.664 31.700 -0.093 0.000 0.782 145 L N -1.492 119.458 121.223 -0.456 0.000 2.027 145 L HA -0.110 4.228 4.340 -0.004 0.000 0.206 145 L C 2.322 178.996 176.870 -0.327 0.000 1.074 145 L CA 1.258 55.677 54.840 -0.702 0.000 0.745 145 L CB -1.356 40.376 42.059 -0.545 0.000 0.898 145 L HN -0.139 nan 8.230 nan 0.000 0.433 146 V N -0.014 119.867 119.914 -0.055 0.000 2.343 146 V HA -0.265 3.853 4.120 -0.004 0.000 0.247 146 V C 2.171 178.197 176.094 -0.113 0.000 1.051 146 V CA 1.847 64.177 62.300 0.051 0.000 1.036 146 V CB -0.570 31.303 31.823 0.083 0.000 0.654 146 V HN 0.393 nan 8.190 nan 0.000 0.451 147 D N 0.670 120.933 120.400 -0.229 0.000 2.133 147 D HA -0.178 4.460 4.640 -0.004 0.000 0.195 147 D C 2.213 178.144 176.300 -0.615 0.000 0.997 147 D CA 1.833 55.607 54.000 -0.377 0.000 0.840 147 D CB -0.390 40.178 40.800 -0.386 0.000 0.947 147 D HN 0.454 nan 8.370 nan 0.000 0.452 148 A N 0.391 122.823 122.820 -0.647 0.000 1.898 148 A HA -0.116 4.202 4.320 -0.004 0.000 0.216 148 A C 2.535 180.067 177.584 -0.087 0.000 1.181 148 A CA 1.191 52.945 52.037 -0.472 0.000 0.620 148 A CB -0.690 17.979 19.000 -0.551 0.000 0.819 148 A HN 0.150 nan 8.150 nan 0.000 0.442 149 V N 0.182 120.104 119.914 0.015 0.000 2.343 149 V HA -0.299 3.819 4.120 -0.004 0.000 0.247 149 V C 2.691 178.815 176.094 0.051 0.000 1.051 149 V CA 2.022 64.425 62.300 0.172 0.000 1.036 149 V CB -0.711 31.250 31.823 0.230 0.000 0.654 149 V HN 0.505 nan 8.190 nan 0.000 0.451 150 M N -0.448 119.137 119.600 -0.025 0.000 2.117 150 M HA -0.160 4.318 4.480 -0.004 0.000 0.262 150 M C 2.049 178.341 176.300 -0.014 0.000 1.065 150 M CA 1.661 56.943 55.300 -0.029 0.000 1.114 150 M CB -1.350 31.221 32.600 -0.049 0.000 1.361 150 M HN 0.352 nan 8.290 nan 0.000 0.408 151 D N 0.356 120.736 120.400 -0.033 0.000 2.097 151 D HA -0.038 4.600 4.640 -0.004 0.000 0.195 151 D C 1.957 178.297 176.300 0.067 0.000 0.989 151 D CA 1.650 55.672 54.000 0.037 0.000 0.827 151 D CB 0.098 40.964 40.800 0.110 0.000 0.966 151 D HN 0.279 nan 8.370 nan 0.000 0.456 152 A N 0.652 123.526 122.820 0.090 0.000 1.902 152 A HA -0.025 4.293 4.320 -0.004 0.000 0.217 152 A C 2.351 179.974 177.584 0.065 0.000 1.181 152 A CA 2.319 54.421 52.037 0.108 0.000 0.623 152 A CB -0.874 18.239 19.000 0.189 0.000 0.818 152 A HN 0.274 nan 8.150 nan 0.000 0.443 153 A N -0.024 122.825 122.820 0.050 0.000 1.908 153 A HA 0.108 4.425 4.320 -0.004 0.000 0.218 153 A C 2.521 180.111 177.584 0.009 0.000 1.181 153 A CA 2.250 54.298 52.037 0.019 0.000 0.627 153 A CB -1.088 17.911 19.000 -0.002 0.000 0.818 153 A HN 1.116 nan 8.150 nan 0.000 0.445 154 A N -0.680 122.147 122.820 0.013 0.000 1.940 154 A HA -0.021 4.297 4.320 -0.004 0.000 0.219 154 A C 2.242 179.831 177.584 0.008 0.000 1.176 154 A CA 1.898 53.941 52.037 0.009 0.000 0.631 154 A CB -0.886 18.123 19.000 0.015 0.000 0.814 154 A HN 0.406 nan 8.150 nan 0.000 0.446 155 V N -0.052 119.870 119.914 0.014 0.000 2.307 155 V HA -0.229 3.889 4.120 -0.004 0.000 0.245 155 V C 2.386 178.472 176.094 -0.013 0.000 1.045 155 V CA 1.936 64.238 62.300 0.003 0.000 1.024 155 V CB -0.623 31.205 31.823 0.008 0.000 0.651 155 V HN 0.571 nan 8.190 nan 0.000 0.449 156 I N 0.724 121.285 120.570 -0.014 0.000 2.361 156 I HA -0.198 3.970 4.170 -0.004 0.000 0.251 156 I C 1.974 178.080 176.117 -0.017 0.000 1.133 156 I CA 1.196 62.480 61.300 -0.027 0.000 1.413 156 I CB -0.413 37.578 38.000 -0.016 0.000 1.073 156 I HN 0.338 nan 8.210 nan 0.000 0.424 157 N N 0.909 119.602 118.700 -0.011 0.000 2.550 157 N HA -0.025 4.713 4.740 -0.004 0.000 0.186 157 N C 1.472 176.977 175.510 -0.009 0.000 1.110 157 N CA 1.089 54.133 53.050 -0.010 0.000 0.912 157 N CB 0.142 38.623 38.487 -0.009 0.000 0.968 157 N HN 0.471 nan 8.380 nan 0.000 0.448 158 G N 0.424 109.218 108.800 -0.010 0.000 2.184 158 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.264 158 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.264 158 G C 1.115 176.012 174.900 -0.005 0.000 0.975 158 G CA 0.775 45.870 45.100 -0.008 0.000 0.642 158 G HN 0.378 nan 8.290 nan 0.000 0.536 159 K N -0.372 120.027 120.400 -0.003 0.000 2.217 159 K HA 0.085 4.403 4.320 -0.004 0.000 0.202 159 K C 1.061 177.662 176.600 0.001 0.000 1.051 159 K CA 1.077 57.364 56.287 -0.001 0.000 0.952 159 K CB 0.023 32.523 32.500 0.000 0.000 0.736 159 K HN 0.333 nan 8.250 nan 0.000 0.453 160 K N 0.251 120.652 120.400 0.003 0.000 2.508 160 K HA 0.329 4.647 4.320 -0.004 0.000 0.260 160 K C -2.926 173.676 176.600 0.003 0.000 0.949 160 K CA -2.097 54.193 56.287 0.005 0.000 0.834 160 K CB 1.594 34.101 32.500 0.012 0.000 1.365 160 K HN -0.227 nan 8.250 nan 0.000 0.437 161 P HA 0.090 nan 4.420 nan 0.000 0.275 161 P C 0.372 177.673 177.300 0.002 0.000 1.227 161 P CA 0.005 63.105 63.100 -0.001 0.000 0.781 161 P CB 0.918 32.616 31.700 -0.003 0.000 0.906 162 E N 1.764 121.963 120.200 -0.002 0.000 2.153 162 E HA -0.182 4.165 4.350 -0.004 0.000 0.194 162 E C 1.329 177.934 176.600 0.008 0.000 0.988 162 E CA 1.751 58.152 56.400 0.001 0.000 0.811 162 E CB -0.287 29.407 29.700 -0.011 0.000 0.746 162 E HN 0.566 nan 8.360 nan 0.000 0.466 163 T N -1.423 113.133 114.554 0.003 0.000 2.977 163 T HA -0.130 4.218 4.350 -0.004 0.000 0.271 163 T C 1.009 175.710 174.700 0.001 0.000 1.105 163 T CA 1.164 63.265 62.100 0.003 0.000 1.116 163 T CB -0.209 68.657 68.868 -0.003 0.000 0.878 163 T HN 0.055 nan 8.240 nan 0.000 0.509 164 D N 0.924 121.327 120.400 0.005 0.000 2.363 164 D HA 0.142 4.780 4.640 -0.004 0.000 0.226 164 D C 1.497 177.809 176.300 0.020 0.000 1.020 164 D CA 0.281 54.284 54.000 0.004 0.000 0.892 164 D CB -0.106 40.699 40.800 0.009 0.000 0.900 164 D HN 0.451 nan 8.370 nan 0.000 0.531 165 L N 0.205 121.448 121.223 0.033 0.000 2.592 165 L HA 0.168 4.505 4.340 -0.004 0.000 0.227 165 L C 0.211 177.110 176.870 0.048 0.000 1.127 165 L CA 0.323 55.196 54.840 0.055 0.000 0.884 165 L CB 0.076 42.178 42.059 0.071 0.000 1.065 165 L HN -0.178 nan 8.230 nan 0.000 0.457 166 E N 0.065 120.285 120.200 0.034 0.000 2.179 166 E HA 0.238 4.586 4.350 -0.004 0.000 0.275 166 E C -0.892 175.744 176.600 0.060 0.000 0.945 166 E CA -0.846 55.584 56.400 0.049 0.000 0.792 166 E CB 1.875 31.596 29.700 0.035 0.000 1.125 166 E HN -0.068 nan 8.360 nan 0.000 0.397 167 F N 2.631 122.544 119.950 -0.061 0.000 2.518 167 F HA 0.127 4.652 4.527 -0.003 0.000 0.359 167 F C -0.177 175.608 175.800 -0.024 0.000 1.118 167 F CA 0.028 57.989 58.000 -0.065 0.000 1.287 167 F CB 0.483 39.415 39.000 -0.113 0.000 1.132 167 F HN 0.194 nan 8.300 nan 0.000 0.587 168 K N 7.394 127.244 120.400 -0.917 0.000 2.293 168 K HA 0.292 4.610 4.320 -0.004 0.000 0.267 168 K C -0.432 175.596 176.600 -0.953 0.000 1.010 168 K CA -0.848 55.044 56.287 -0.658 0.000 0.875 168 K CB 1.288 33.553 32.500 -0.391 0.000 1.106 168 K HN 0.548 nan 8.250 nan 0.000 0.450 169 M N 4.193 123.536 119.600 -0.428 0.000 2.252 169 M HA 0.028 4.506 4.480 -0.004 0.000 0.348 169 M C -1.385 174.821 176.300 -0.156 0.000 1.334 169 M CA -1.560 53.645 55.300 -0.158 0.000 1.071 169 M CB 0.128 32.757 32.600 0.049 0.000 1.763 169 M HN 0.332 nan 8.290 nan 0.000 0.452 170 P HA -0.054 nan 4.420 nan 0.000 0.227 170 P C -0.124 177.158 177.300 -0.030 0.000 1.145 170 P CA 0.862 63.931 63.100 -0.050 0.000 0.769 170 P CB -0.077 31.630 31.700 0.012 0.000 0.769 171 A N 1.220 124.030 122.820 -0.017 0.000 1.940 171 A HA -0.017 4.301 4.320 -0.004 0.000 0.245 171 A C 0.838 178.422 177.584 -0.000 0.000 1.356 171 A CA 0.851 52.882 52.037 -0.011 0.000 0.699 171 A CB -1.949 17.035 19.000 -0.025 0.000 1.180 171 A HN 0.512 nan 8.150 nan 0.000 0.272 172 D N -1.261 119.146 120.400 0.011 0.000 3.302 172 D HA -0.036 4.602 4.640 -0.004 0.000 0.175 172 D C 1.720 178.041 176.300 0.035 0.000 0.619 172 D CA 1.777 55.787 54.000 0.017 0.000 0.807 172 D CB -1.383 39.426 40.800 0.014 0.000 1.521 172 D HN 2.563 nan 8.370 nan 0.000 0.525 173 G N 1.648 110.473 108.800 0.041 0.000 2.162 173 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.260 173 G HA3 -0.383 3.575 3.960 -0.004 0.000 0.260 173 G C 0.174 175.129 174.900 0.091 0.000 0.976 173 G CA 0.786 45.926 45.100 0.067 0.000 0.655 173 G HN 0.762 nan 8.290 nan 0.000 0.533 174 R N 0.680 121.223 120.500 0.072 0.000 2.370 174 R HA 0.468 4.806 4.340 -0.004 0.000 0.309 174 R C 1.871 178.159 176.300 -0.021 0.000 1.059 174 R CA 0.222 56.372 56.100 0.084 0.000 0.981 174 R CB 0.017 30.360 30.300 0.070 0.000 0.972 174 R HN 0.622 nan 8.270 nan 0.000 0.437 175 I N 1.877 122.329 120.570 -0.196 0.000 3.854 175 I HA 0.197 4.365 4.170 -0.004 0.000 0.312 175 I C 0.440 176.506 176.117 -0.085 0.000 1.273 175 I CA -0.677 60.468 61.300 -0.259 0.000 1.298 175 I CB 0.106 37.717 38.000 -0.648 0.000 1.071 175 I HN 0.481 nan 8.210 nan 0.000 0.428 176 W N 4.786 125.999 121.300 -0.146 0.000 2.347 176 W HA 0.191 4.849 4.660 -0.004 0.000 0.333 176 W C 1.038 177.500 176.519 -0.095 0.000 1.383 176 W CA 1.907 59.181 57.345 -0.119 0.000 1.283 176 W CB 0.478 29.834 29.460 -0.175 0.000 1.253 176 W HN 0.537 nan 8.180 nan 0.000 0.563 177 G N 3.056 111.566 108.800 -0.484 0.000 2.176 177 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.253 177 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.253 177 G C 0.291 175.082 174.900 -0.182 0.000 0.979 177 G CA 0.462 45.362 45.100 -0.335 0.000 0.641 177 G HN 0.996 nan 8.290 nan 0.000 0.530 178 S N -0.850 114.776 115.700 -0.123 0.000 2.690 178 S HA 0.695 5.163 4.470 -0.004 0.000 0.285 178 S C 0.668 175.246 174.600 -0.035 0.000 1.135 178 S CA 0.006 58.202 58.200 -0.007 0.000 1.020 178 S CB 1.347 64.615 63.200 0.113 0.000 1.159 178 S HN 0.215 nan 8.310 nan 0.000 0.534 179 K N -0.099 120.344 120.400 0.073 0.000 2.570 179 K HA 0.181 4.499 4.320 -0.004 0.000 0.210 179 K C -0.888 175.546 176.600 -0.276 0.000 1.048 179 K CA -0.228 56.049 56.287 -0.017 0.000 1.167 179 K CB -0.254 32.288 32.500 0.070 0.000 0.892 179 K HN 0.554 nan 8.250 nan 0.000 0.480 180 Y N 2.820 122.735 120.300 -0.642 0.000 2.805 180 Y HA -0.046 4.502 4.550 -0.004 0.000 0.331 180 Y C -2.260 173.241 175.900 -0.666 0.000 1.241 180 Y CA -1.877 55.536 58.100 -1.146 0.000 1.546 180 Y CB 0.281 38.317 38.460 -0.707 0.000 1.248 180 Y HN 0.119 nan 8.280 nan 0.000 0.559 181 P HA 0.063 nan 4.420 nan 0.000 0.269 181 P C -1.208 175.814 177.300 -0.463 0.000 1.215 181 P CA -0.199 62.549 63.100 -0.587 0.000 0.780 181 P CB 0.396 31.789 31.700 -0.511 0.000 0.898 182 R N 3.316 123.656 120.500 -0.267 0.000 2.490 182 R HA 0.243 4.581 4.340 -0.004 0.000 0.280 182 R C -1.930 174.275 176.300 -0.158 0.000 1.077 182 R CA -1.303 54.675 56.100 -0.204 0.000 1.065 182 R CB -0.548 29.634 30.300 -0.196 0.000 1.003 182 R HN 0.257 nan 8.270 nan 0.000 0.470 183 P HA -0.184 nan 4.420 nan 0.000 0.216 183 P C 0.923 178.244 177.300 0.035 0.000 1.150 183 P CA 1.697 64.793 63.100 -0.007 0.000 0.843 183 P CB -0.068 31.692 31.700 0.100 0.000 0.787 184 T N -3.999 110.555 114.554 0.001 0.000 3.148 184 T HA 0.288 4.636 4.350 -0.004 0.000 0.253 184 T C 1.733 176.473 174.700 0.068 0.000 1.134 184 T CA 0.554 62.706 62.100 0.087 0.000 1.051 184 T CB -0.680 68.243 68.868 0.093 0.000 0.959 184 T HN 0.006 nan 8.240 nan 0.000 0.525 185 A N 1.338 124.172 122.820 0.023 0.000 1.898 185 A HA 0.101 4.419 4.320 -0.004 0.000 0.216 185 A C 2.476 180.101 177.584 0.068 0.000 1.181 185 A CA 1.202 53.268 52.037 0.049 0.000 0.620 185 A CB -0.989 18.017 19.000 0.011 0.000 0.819 185 A HN 0.409 nan 8.150 nan 0.000 0.442 186 V N -0.135 119.808 119.914 0.048 0.000 2.407 186 V HA -0.248 3.870 4.120 -0.004 0.000 0.248 186 V C 3.032 179.161 176.094 0.058 0.000 1.055 186 V CA 1.888 64.219 62.300 0.052 0.000 1.049 186 V CB -1.081 30.765 31.823 0.038 0.000 0.662 186 V HN 0.617 nan 8.190 nan 0.000 0.455 187 A N -0.275 122.586 122.820 0.068 0.000 1.898 187 A HA -0.231 4.087 4.320 -0.004 0.000 0.216 187 A C 2.274 179.901 177.584 0.072 0.000 1.181 187 A CA 1.921 53.997 52.037 0.064 0.000 0.620 187 A CB -0.404 18.641 19.000 0.076 0.000 0.819 187 A HN 0.542 nan 8.150 nan 0.000 0.442 188 K N -0.238 120.222 120.400 0.101 0.000 2.026 188 K HA -0.115 4.203 4.320 -0.004 0.000 0.208 188 K C 1.759 178.414 176.600 0.091 0.000 1.048 188 K CA 1.718 58.089 56.287 0.140 0.000 0.929 188 K CB -0.420 32.191 32.500 0.185 0.000 0.713 188 K HN 0.529 nan 8.250 nan 0.000 0.439 189 V N -0.966 118.987 119.914 0.065 0.000 3.461 189 V HA -0.023 4.095 4.120 -0.004 0.000 0.267 189 V C 1.539 177.616 176.094 -0.028 0.000 1.186 189 V CA 1.505 63.801 62.300 -0.007 0.000 1.154 189 V CB -0.550 31.290 31.823 0.028 0.000 0.802 189 V HN 0.325 nan 8.190 nan 0.000 0.474 190 T N -3.606 110.953 114.554 0.007 0.000 3.054 190 T HA 0.446 4.794 4.350 -0.004 0.000 0.255 190 T C 1.557 176.256 174.700 -0.002 0.000 1.035 190 T CA 0.547 62.646 62.100 -0.002 0.000 0.941 190 T CB 0.260 69.137 68.868 0.014 0.000 1.026 190 T HN 1.490 nan 8.240 nan 0.000 0.533 191 G N 2.078 110.885 108.800 0.012 0.000 2.198 191 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.260 191 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.260 191 G C 0.622 175.539 174.900 0.029 0.000 1.025 191 G CA 0.664 45.778 45.100 0.023 0.000 0.769 191 G HN 1.023 nan 8.290 nan 0.000 0.507 192 T N -2.855 111.715 114.554 0.027 0.000 3.085 192 T HA 0.554 4.902 4.350 -0.004 0.000 0.264 192 T C 0.576 175.272 174.700 -0.008 0.000 1.019 192 T CA 0.090 62.197 62.100 0.010 0.000 0.910 192 T CB 0.751 69.625 68.868 0.010 0.000 1.059 192 T HN 0.698 nan 8.240 nan 0.000 0.542 193 L N 2.875 124.087 121.223 -0.018 0.000 2.260 193 L HA 0.472 4.810 4.340 -0.004 0.000 0.289 193 L C -1.123 175.622 176.870 -0.208 0.000 1.057 193 L CA -0.384 54.377 54.840 -0.131 0.000 0.811 193 L CB 0.596 42.554 42.059 -0.169 0.000 1.184 193 L HN 0.028 nan 8.230 nan 0.000 0.429 194 D N 5.187 125.471 120.400 -0.194 0.000 2.339 194 D HA 0.155 4.792 4.640 -0.004 0.000 0.241 194 D C -0.396 175.819 176.300 -0.141 0.000 1.183 194 D CA 0.275 54.219 54.000 -0.092 0.000 0.859 194 D CB 0.373 41.139 40.800 -0.056 0.000 1.067 194 D HN 0.368 nan 8.370 nan 0.000 0.484 195 Y N 0.010 120.388 120.300 0.128 0.000 2.289 195 Y HA 0.282 4.830 4.550 -0.004 0.000 0.332 195 Y C 2.079 178.102 175.900 0.205 0.000 1.324 195 Y CA -0.650 57.559 58.100 0.182 0.000 1.478 195 Y CB 0.519 39.172 38.460 0.321 0.000 1.378 195 Y HN 0.398 nan 8.280 nan 0.000 0.558 196 G N -0.034 109.004 108.800 0.397 0.000 2.442 196 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.219 196 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.219 196 G C 1.614 176.804 174.900 0.483 0.000 1.141 196 G CA 1.023 46.379 45.100 0.426 0.000 0.763 196 G HN 0.753 nan 8.290 nan 0.000 0.554 197 A N 0.911 123.976 122.820 0.409 0.000 1.968 197 A HA 0.019 4.337 4.320 -0.004 0.000 0.217 197 A C 2.068 179.774 177.584 0.203 0.000 1.169 197 A CA 1.861 54.114 52.037 0.359 0.000 0.638 197 A CB -0.232 18.959 19.000 0.318 0.000 0.812 197 A HN 0.282 nan 8.150 nan 0.000 0.446 198 D N 0.468 121.000 120.400 0.220 0.000 2.097 198 D HA -0.132 4.505 4.640 -0.004 0.000 0.195 198 D C 1.944 178.259 176.300 0.025 0.000 0.989 198 D CA 1.074 55.146 54.000 0.120 0.000 0.827 198 D CB -0.428 40.468 40.800 0.159 0.000 0.966 198 D HN 0.448 nan 8.370 nan 0.000 0.456 199 L N 0.861 122.108 121.223 0.040 0.000 2.079 199 L HA -0.111 4.227 4.340 -0.004 0.000 0.210 199 L C 2.647 179.353 176.870 -0.273 0.000 1.081 199 L CA 1.383 56.159 54.840 -0.107 0.000 0.752 199 L CB -0.830 41.206 42.059 -0.037 0.000 0.896 199 L HN 0.092 nan 8.230 nan 0.000 0.433 200 G N 0.189 108.821 108.800 -0.281 0.000 2.469 200 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.219 200 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.219 200 G C 1.589 176.283 174.900 -0.343 0.000 1.150 200 G CA 0.621 45.300 45.100 -0.702 0.000 0.763 200 G HN 0.268 nan 8.290 nan 0.000 0.561 201 L N -0.489 120.617 121.223 -0.196 0.000 2.275 201 L HA 0.041 4.379 4.340 -0.004 0.000 0.215 201 L C 2.169 178.974 176.870 -0.109 0.000 1.119 201 L CA 0.924 55.694 54.840 -0.116 0.000 0.790 201 L CB -0.076 41.944 42.059 -0.066 0.000 0.919 201 L HN 0.231 nan 8.230 nan 0.000 0.443 202 K N -0.776 119.541 120.400 -0.138 0.000 2.399 202 K HA 0.248 4.566 4.320 -0.004 0.000 0.204 202 K C 0.273 176.771 176.600 -0.170 0.000 1.023 202 K CA -0.200 56.010 56.287 -0.130 0.000 1.127 202 K CB 0.521 32.953 32.500 -0.115 0.000 0.856 202 K HN 0.202 nan 8.250 nan 0.000 0.514 203 M N 1.979 121.453 119.600 -0.210 0.000 2.247 203 M HA 0.210 4.688 4.480 -0.004 0.000 0.326 203 M C -2.039 174.172 176.300 -0.149 0.000 1.134 203 M CA -1.920 53.241 55.300 -0.233 0.000 1.136 203 M CB 0.407 32.818 32.600 -0.314 0.000 1.454 203 M HN -0.114 nan 8.290 nan 0.000 0.467 204 P HA 0.228 nan 4.420 nan 0.000 0.274 204 P C -1.158 176.105 177.300 -0.063 0.000 1.246 204 P CA -0.501 62.541 63.100 -0.096 0.000 0.795 204 P CB 0.224 31.863 31.700 -0.101 0.000 1.006 205 A N 0.553 123.349 122.820 -0.040 0.000 2.555 205 A HA 0.397 4.715 4.320 -0.004 0.000 0.233 205 A C 1.448 179.021 177.584 -0.019 0.000 1.060 205 A CA 0.999 53.026 52.037 -0.015 0.000 0.759 205 A CB -1.296 17.697 19.000 -0.012 0.000 0.995 205 A HN 0.930 nan 8.150 nan 0.000 0.506 206 G N 0.615 109.412 108.800 -0.004 0.000 2.349 206 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.213 206 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.213 206 G C 0.583 175.454 174.900 -0.048 0.000 1.044 206 G CA 0.331 45.418 45.100 -0.021 0.000 0.633 206 G HN 1.300 nan 8.290 nan 0.000 0.506 207 T N 2.798 117.312 114.554 -0.066 0.000 2.928 207 T HA 0.471 4.819 4.350 -0.004 0.000 0.305 207 T C 0.657 175.265 174.700 -0.154 0.000 1.035 207 T CA 0.301 62.323 62.100 -0.130 0.000 1.145 207 T CB 0.891 69.639 68.868 -0.199 0.000 0.963 207 T HN 0.390 nan 8.240 nan 0.000 0.545 208 L N 4.074 125.192 121.223 -0.175 0.000 2.334 208 L HA 0.376 4.713 4.340 -0.004 0.000 0.277 208 L C 0.713 177.441 176.870 -0.236 0.000 1.075 208 L CA -0.831 53.928 54.840 -0.135 0.000 0.804 208 L CB 0.660 42.635 42.059 -0.139 0.000 1.174 208 L HN 0.594 nan 8.230 nan 0.000 0.438 209 H N 4.111 123.217 119.070 0.061 0.000 2.458 209 H HA 0.490 5.044 4.556 -0.004 0.000 0.330 209 H C -0.565 174.827 175.328 0.107 0.000 1.111 209 H CA -0.545 55.569 56.048 0.110 0.000 1.245 209 H CB 1.920 31.735 29.762 0.089 0.000 1.456 209 H HN 0.348 nan 8.280 nan 0.000 0.488 210 L N 1.567 122.913 121.223 0.205 0.000 2.334 210 L HA 0.691 5.029 4.340 -0.004 0.000 0.272 210 L C 0.159 177.121 176.870 0.153 0.000 1.020 210 L CA -1.001 53.930 54.840 0.153 0.000 0.812 210 L CB 1.686 43.822 42.059 0.128 0.000 1.264 210 L HN 0.553 nan 8.230 nan 0.000 0.439 211 A N 2.859 125.745 122.820 0.110 0.000 2.422 211 A HA 0.766 5.084 4.320 -0.004 0.000 0.302 211 A C -0.688 176.923 177.584 0.045 0.000 1.041 211 A CA -0.665 51.421 52.037 0.081 0.000 0.708 211 A CB 1.530 20.573 19.000 0.071 0.000 1.257 211 A HN 0.715 nan 8.150 nan 0.000 0.414 212 M N 2.021 121.626 119.600 0.007 0.000 2.211 212 M HA 0.294 4.772 4.480 -0.004 0.000 0.356 212 M C -0.599 175.668 176.300 -0.054 0.000 1.216 212 M CA -0.380 54.901 55.300 -0.031 0.000 1.134 212 M CB 1.284 33.829 32.600 -0.091 0.000 1.564 212 M HN 0.356 nan 8.290 nan 0.000 0.463 213 V N 4.294 124.178 119.914 -0.050 0.000 2.368 213 V HA 0.206 4.324 4.120 -0.004 0.000 0.266 213 V C -0.063 175.959 176.094 -0.120 0.000 1.045 213 V CA -0.376 61.886 62.300 -0.064 0.000 0.899 213 V CB 0.585 32.387 31.823 -0.035 0.000 1.006 213 V HN 0.817 nan 8.190 nan 0.000 0.470 214 Q N 2.725 122.423 119.800 -0.171 0.000 2.306 214 Q HA 0.733 5.071 4.340 -0.004 0.000 0.265 214 Q C -0.023 175.810 176.000 -0.277 0.000 1.022 214 Q CA -0.793 54.847 55.803 -0.273 0.000 0.853 214 Q CB 2.385 30.911 28.738 -0.353 0.000 1.327 214 Q HN 0.842 nan 8.270 nan 0.000 0.449 215 A N 1.996 124.637 122.820 -0.299 0.000 2.540 215 A HA 0.055 4.372 4.320 -0.004 0.000 0.239 215 A C 0.176 177.464 177.584 -0.493 0.000 1.061 215 A CA 0.179 52.046 52.037 -0.283 0.000 0.758 215 A CB 0.188 19.072 19.000 -0.192 0.000 0.991 215 A HN 0.527 nan 8.150 nan 0.000 0.502 216 K N 1.247 121.451 120.400 -0.326 0.000 2.455 216 K HA 0.250 4.568 4.320 -0.004 0.000 0.206 216 K C -0.065 176.550 176.600 0.025 0.000 1.027 216 K CA 0.338 56.434 56.287 -0.318 0.000 1.113 216 K CB -0.226 32.216 32.500 -0.097 0.000 0.850 216 K HN 0.733 nan 8.250 nan 0.000 0.503 217 V N -3.883 116.039 119.914 0.014 0.000 3.102 217 V HA 0.475 4.593 4.120 -0.004 0.000 0.312 217 V C 0.864 177.052 176.094 0.156 0.000 1.135 217 V CA -0.812 61.567 62.300 0.132 0.000 1.022 217 V CB 2.077 33.931 31.823 0.052 0.000 1.056 217 V HN -0.116 nan 8.190 nan 0.000 0.436 218 S N -0.327 115.474 115.700 0.168 0.000 2.501 218 S HA 0.213 4.681 4.470 -0.004 0.000 0.220 218 S C 0.262 174.969 174.600 0.179 0.000 0.997 218 S CA 0.734 59.035 58.200 0.169 0.000 0.919 218 S CB -0.483 62.779 63.200 0.104 0.000 0.778 218 S HN 0.927 nan 8.310 nan 0.000 0.523 219 H N -0.678 118.393 119.070 0.002 0.000 3.099 219 H HA 0.577 5.131 4.556 -0.004 0.000 0.342 219 H C -1.434 173.850 175.328 -0.073 0.000 1.054 219 H CA -0.442 55.584 56.048 -0.036 0.000 1.328 219 H CB 1.313 31.062 29.762 -0.021 0.000 1.876 219 H HN 0.222 nan 8.280 nan 0.000 0.495 220 A N 4.062 126.807 122.820 -0.126 0.000 2.608 220 A HA 0.318 4.636 4.320 -0.004 0.000 0.292 220 A C -1.497 175.944 177.584 -0.237 0.000 1.066 220 A CA -1.024 50.891 52.037 -0.203 0.000 0.676 220 A CB 1.701 20.633 19.000 -0.115 0.000 1.277 220 A HN 0.691 nan 8.150 nan 0.000 0.413 221 N N 0.892 119.473 118.700 -0.198 0.000 2.434 221 N HA 0.451 5.188 4.740 -0.004 0.000 0.272 221 N C -0.744 174.696 175.510 -0.117 0.000 1.040 221 N CA 0.003 52.959 53.050 -0.155 0.000 0.956 221 N CB 1.149 39.564 38.487 -0.120 0.000 1.108 221 N HN 0.576 nan 8.380 nan 0.000 0.481 222 I N 2.260 122.763 120.570 -0.112 0.000 2.371 222 I HA 0.110 4.278 4.170 -0.004 0.000 0.290 222 I C 1.571 177.655 176.117 -0.055 0.000 1.028 222 I CA -0.176 61.075 61.300 -0.080 0.000 1.345 222 I CB 1.103 39.055 38.000 -0.080 0.000 1.407 222 I HN 0.321 nan 8.210 nan 0.000 0.501 223 K N 4.048 124.425 120.400 -0.039 0.000 2.276 223 K HA 0.315 4.632 4.320 -0.004 0.000 0.198 223 K C 0.736 177.333 176.600 -0.004 0.000 1.052 223 K CA 0.098 56.371 56.287 -0.023 0.000 0.984 223 K CB 0.642 33.128 32.500 -0.024 0.000 0.836 223 K HN 0.862 nan 8.250 nan 0.000 0.490 224 G N 0.673 109.473 108.800 -0.000 0.000 2.466 224 G HA2 0.489 4.447 3.960 -0.004 0.000 0.291 224 G HA3 0.489 4.447 3.960 -0.004 0.000 0.291 224 G C -1.859 173.050 174.900 0.014 0.000 1.460 224 G CA -0.855 44.254 45.100 0.016 0.000 0.791 224 G HN -0.004 nan 8.290 nan 0.000 0.505 225 I N 0.691 121.273 120.570 0.021 0.000 2.534 225 I HA 0.366 4.534 4.170 -0.004 0.000 0.288 225 I C -1.607 174.514 176.117 0.007 0.000 1.077 225 I CA -0.659 60.650 61.300 0.014 0.000 1.051 225 I CB 2.537 40.554 38.000 0.028 0.000 1.234 225 I HN 0.434 nan 8.210 nan 0.000 0.425 226 D N 3.689 124.090 120.400 0.002 0.000 2.440 226 D HA 0.268 4.906 4.640 -0.004 0.000 0.239 226 D C 0.659 176.959 176.300 -0.001 0.000 1.084 226 D CA -0.403 53.596 54.000 -0.001 0.000 0.843 226 D CB 1.460 42.259 40.800 -0.002 0.000 1.097 226 D HN 0.624 nan 8.370 nan 0.000 0.531 227 T N -0.227 114.327 114.554 -0.001 0.000 3.105 227 T HA 0.039 4.386 4.350 -0.004 0.000 0.253 227 T C 1.612 176.313 174.700 0.000 0.000 1.047 227 T CA 0.446 62.546 62.100 0.001 0.000 0.944 227 T CB -0.162 68.707 68.868 0.001 0.000 1.016 227 T HN 0.228 nan 8.240 nan 0.000 0.544 228 S N 2.333 118.032 115.700 -0.002 0.000 2.359 228 S HA -0.234 4.234 4.470 -0.004 0.000 0.224 228 S C 1.965 176.564 174.600 -0.001 0.000 1.035 228 S CA 1.336 59.535 58.200 -0.003 0.000 1.018 228 S CB -0.657 62.541 63.200 -0.003 0.000 0.876 228 S HN 0.705 nan 8.310 nan 0.000 0.448 229 E N 1.934 122.134 120.200 0.001 0.000 2.106 229 E HA -0.053 4.295 4.350 -0.004 0.000 0.192 229 E C 2.151 178.755 176.600 0.006 0.000 0.984 229 E CA 0.807 57.209 56.400 0.003 0.000 0.806 229 E CB -0.528 29.174 29.700 0.003 0.000 0.750 229 E HN 0.615 nan 8.360 nan 0.000 0.458 230 A N 1.426 124.250 122.820 0.007 0.000 1.917 230 A HA -0.176 4.141 4.320 -0.004 0.000 0.219 230 A C 2.194 179.786 177.584 0.014 0.000 1.182 230 A CA 1.315 53.360 52.037 0.013 0.000 0.633 230 A CB -0.760 18.248 19.000 0.015 0.000 0.819 230 A HN 0.363 nan 8.150 nan 0.000 0.448 231 L N -0.014 121.213 121.223 0.008 0.000 2.353 231 L HA -0.115 4.222 4.340 -0.004 0.000 0.220 231 L C 2.467 179.339 176.870 0.003 0.000 1.133 231 L CA 1.535 56.377 54.840 0.004 0.000 0.798 231 L CB -0.595 41.460 42.059 -0.007 0.000 0.922 231 L HN 0.675 nan 8.230 nan 0.000 0.445 232 T N -4.396 110.161 114.554 0.005 0.000 3.086 232 T HA 0.208 4.556 4.350 -0.004 0.000 0.250 232 T C 0.776 175.481 174.700 0.009 0.000 1.074 232 T CA -0.202 61.901 62.100 0.004 0.000 0.988 232 T CB 0.089 68.958 68.868 0.002 0.000 0.988 232 T HN 0.000 nan 8.240 nan 0.000 0.530 233 M N 1.935 121.543 119.600 0.014 0.000 2.247 233 M HA 0.370 4.848 4.480 -0.004 0.000 0.326 233 M C -2.377 173.936 176.300 0.022 0.000 1.134 233 M CA -2.132 53.179 55.300 0.018 0.000 1.136 233 M CB 0.299 32.912 32.600 0.021 0.000 1.454 233 M HN -0.148 nan 8.290 nan 0.000 0.467 234 P HA 0.020 nan 4.420 nan 0.000 0.264 234 P C 0.646 177.966 177.300 0.034 0.000 1.183 234 P CA 0.914 64.028 63.100 0.024 0.000 0.763 234 P CB 0.290 32.002 31.700 0.019 0.000 0.807 235 G N 1.379 110.202 108.800 0.038 0.000 2.189 235 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.267 235 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.267 235 G C 0.208 175.154 174.900 0.076 0.000 0.975 235 G CA 0.025 45.158 45.100 0.054 0.000 0.644 235 G HN 0.540 nan 8.290 nan 0.000 0.537 236 V N 0.425 120.380 119.914 0.067 0.000 2.530 236 V HA 0.432 4.549 4.120 -0.004 0.000 0.282 236 V C 1.406 177.563 176.094 0.105 0.000 1.048 236 V CA 0.745 63.096 62.300 0.085 0.000 0.997 236 V CB 1.444 33.302 31.823 0.057 0.000 0.987 236 V HN 0.519 nan 8.190 nan 0.000 0.477 237 H N 3.173 122.264 119.070 0.034 0.000 2.406 237 H HA 0.247 4.803 4.556 0.000 0.000 0.304 237 H C 0.869 176.211 175.328 0.024 0.000 1.042 237 H CA 0.981 57.047 56.048 0.030 0.000 1.360 237 H CB 0.635 30.418 29.762 0.036 0.000 1.448 237 H HN 0.792 nan 8.280 nan 0.000 0.553 238 S N -0.990 114.795 115.700 0.142 0.000 2.643 238 S HA 0.447 4.915 4.470 -0.004 0.000 0.266 238 S C -1.808 172.850 174.600 0.097 0.000 1.130 238 S CA -0.671 57.574 58.200 0.075 0.000 0.817 238 S CB 1.484 64.757 63.200 0.121 0.000 1.107 238 S HN 0.070 nan 8.310 nan 0.000 0.471 239 V N 1.341 121.289 119.914 0.056 0.000 2.588 239 V HA 0.562 4.680 4.120 -0.004 0.000 0.304 239 V C -0.660 175.457 176.094 0.038 0.000 1.042 239 V CA -0.603 61.725 62.300 0.048 0.000 0.877 239 V CB 1.443 33.283 31.823 0.028 0.000 0.996 239 V HN 0.858 nan 8.190 nan 0.000 0.425 240 I N 4.506 125.102 120.570 0.043 0.000 2.359 240 I HA 0.599 4.767 4.170 -0.004 0.000 0.294 240 I C 0.569 176.698 176.117 0.021 0.000 0.987 240 I CA 0.033 61.352 61.300 0.031 0.000 1.225 240 I CB 2.093 40.121 38.000 0.046 0.000 1.366 240 I HN 0.867 nan 8.210 nan 0.000 0.466 241 T N -0.082 114.467 114.554 -0.007 0.000 2.773 241 T HA 0.264 4.612 4.350 -0.004 0.000 0.278 241 T C 1.062 175.754 174.700 -0.012 0.000 1.011 241 T CA -0.430 61.669 62.100 -0.001 0.000 1.014 241 T CB 0.927 69.768 68.868 -0.045 0.000 1.293 241 T HN 0.755 nan 8.240 nan 0.000 0.554 242 H N 0.159 119.239 119.070 0.017 0.000 2.460 242 H HA 0.039 4.593 4.556 -0.003 0.000 0.297 242 H C 1.617 176.953 175.328 0.014 0.000 1.103 242 H CA 1.683 57.742 56.048 0.018 0.000 1.292 242 H CB -0.350 29.424 29.762 0.020 0.000 1.376 242 H HN 0.558 nan 8.280 nan 0.000 0.531 243 K N 0.123 120.190 120.400 -0.555 0.000 2.280 243 K HA -0.098 4.220 4.320 -0.004 0.000 0.202 243 K C 0.803 177.327 176.600 -0.127 0.000 1.047 243 K CA 1.250 57.329 56.287 -0.346 0.000 0.942 243 K CB 0.177 32.478 32.500 -0.333 0.000 0.739 243 K HN 0.566 nan 8.250 nan 0.000 0.457 244 D N 0.396 120.747 120.400 -0.083 0.000 2.339 244 D HA 0.001 4.639 4.640 -0.004 0.000 0.217 244 D C 0.012 176.310 176.300 -0.003 0.000 1.050 244 D CA 0.274 54.256 54.000 -0.029 0.000 0.856 244 D CB 0.518 41.312 40.800 -0.010 0.000 0.922 244 D HN -0.100 nan 8.370 nan 0.000 0.518 245 V N 1.345 121.264 119.914 0.008 0.000 2.583 245 V HA 0.045 4.163 4.120 -0.004 0.000 0.287 245 V C 1.079 177.183 176.094 0.017 0.000 1.051 245 V CA 0.039 62.353 62.300 0.023 0.000 1.010 245 V CB 1.820 33.671 31.823 0.048 0.000 0.988 245 V HN -0.177 nan 8.190 nan 0.000 0.478 246 K N 2.472 122.879 120.400 0.011 0.000 2.353 246 K HA 0.310 4.627 4.320 -0.004 0.000 0.195 246 K C 0.823 177.424 176.600 0.002 0.000 1.031 246 K CA 0.421 56.710 56.287 0.005 0.000 1.079 246 K CB 0.657 33.158 32.500 0.001 0.000 0.857 246 K HN 0.819 nan 8.250 nan 0.000 0.535 247 G N -0.112 108.691 108.800 0.006 0.000 3.008 247 G HA2 0.129 4.087 3.960 -0.004 0.000 0.181 247 G HA3 0.129 4.087 3.960 -0.004 0.000 0.181 247 G C 0.044 174.944 174.900 0.000 0.000 1.309 247 G CA -0.514 44.587 45.100 0.002 0.000 1.009 247 G HN -0.047 nan 8.290 nan 0.000 0.584 248 K N 0.009 120.405 120.400 -0.007 0.000 2.442 248 K HA -0.032 4.286 4.320 -0.004 0.000 0.198 248 K C 0.825 177.435 176.600 0.017 0.000 1.042 248 K CA 0.725 56.992 56.287 -0.033 0.000 0.958 248 K CB -0.020 32.412 32.500 -0.113 0.000 0.766 248 K HN 0.421 nan 8.250 nan 0.000 0.474 249 N N 1.083 119.808 118.700 0.043 0.000 2.725 249 N HA -0.172 4.566 4.740 -0.004 0.000 0.249 249 N C -1.488 174.056 175.510 0.056 0.000 1.103 249 N CA 0.698 53.780 53.050 0.053 0.000 0.707 249 N CB -0.399 38.129 38.487 0.068 0.000 1.043 249 N HN 0.091 nan 8.380 nan 0.000 0.553 250 R N -0.071 120.485 120.500 0.095 0.000 2.626 250 R HA 0.468 4.806 4.340 -0.004 0.000 0.274 250 R C -0.226 176.159 176.300 0.140 0.000 1.031 250 R CA -0.663 55.512 56.100 0.125 0.000 0.898 250 R CB 0.941 31.401 30.300 0.267 0.000 1.222 250 R HN 0.185 nan 8.270 nan 0.000 0.455 251 I N 0.836 121.385 120.570 -0.035 0.000 2.396 251 I HA 0.185 4.353 4.170 -0.004 0.000 0.292 251 I C 0.900 176.829 176.117 -0.314 0.000 0.999 251 I CA -0.203 61.007 61.300 -0.150 0.000 1.310 251 I CB 1.795 39.653 38.000 -0.235 0.000 1.404 251 I HN 0.367 nan 8.210 nan 0.000 0.496 252 T N 3.685 117.901 114.554 -0.563 0.000 2.829 252 T HA 0.323 4.671 4.350 -0.004 0.000 0.282 252 T C 1.180 175.519 174.700 -0.601 0.000 0.990 252 T CA -0.402 61.093 62.100 -1.008 0.000 1.028 252 T CB 1.359 69.171 68.868 -1.761 0.000 0.951 252 T HN 0.794 nan 8.240 nan 0.000 0.460 253 G N 3.075 111.519 108.800 -0.594 0.000 2.559 253 G HA2 0.030 3.988 3.960 -0.004 0.000 0.216 253 G HA3 0.030 3.988 3.960 -0.004 0.000 0.216 253 G C 1.162 175.832 174.900 -0.384 0.000 1.126 253 G CA 0.835 45.612 45.100 -0.538 0.000 0.778 253 G HN 0.982 nan 8.290 nan 0.000 0.543 254 L N -1.157 119.866 121.223 -0.334 0.000 3.417 254 L HA -0.267 4.071 4.340 -0.004 0.000 0.368 254 L C 1.403 178.245 176.870 -0.046 0.000 0.810 254 L CA 2.556 57.300 54.840 -0.160 0.000 3.108 254 L CB -0.939 41.100 42.059 -0.033 0.000 0.687 254 L HN 0.516 nan 8.230 nan 0.000 0.756 255 I N -3.045 117.546 120.570 0.035 0.000 3.654 255 I HA 0.337 4.505 4.170 -0.004 0.000 0.337 255 I C 0.401 176.615 176.117 0.162 0.000 1.568 255 I CA -0.211 61.161 61.300 0.120 0.000 1.115 255 I CB 0.272 38.416 38.000 0.240 0.000 1.300 255 I HN 0.067 nan 8.210 nan 0.000 0.471 256 T N 2.443 117.015 114.554 0.030 0.000 2.849 256 T HA 0.051 4.399 4.350 -0.004 0.000 0.289 256 T C 0.107 174.929 174.700 0.203 0.000 1.010 256 T CA 0.596 62.709 62.100 0.022 0.000 1.161 256 T CB -0.133 68.684 68.868 -0.086 0.000 0.989 256 T HN 0.200 nan 8.240 nan 0.000 0.523 257 F N 3.903 123.789 119.950 -0.106 0.000 2.518 257 F HA 0.121 4.646 4.527 -0.004 0.000 0.359 257 F C -0.959 174.856 175.800 0.026 0.000 1.118 257 F CA -2.443 55.529 58.000 -0.046 0.000 1.287 257 F CB 0.577 39.528 39.000 -0.081 0.000 1.132 257 F HN 0.479 nan 8.300 nan 0.000 0.587 258 P HA -0.161 nan 4.420 nan 0.000 0.218 258 P C 1.168 178.579 177.300 0.185 0.000 1.148 258 P CA 1.569 64.750 63.100 0.135 0.000 0.822 258 P CB -0.077 31.664 31.700 0.067 0.000 0.784 259 T N -5.659 109.067 114.554 0.287 0.000 3.107 259 T HA 0.057 4.405 4.350 -0.004 0.000 0.249 259 T C 0.849 175.778 174.700 0.381 0.000 1.096 259 T CA -0.395 61.868 62.100 0.272 0.000 1.012 259 T CB -0.837 68.167 68.868 0.227 0.000 0.977 259 T HN -0.055 nan 8.240 nan 0.000 0.527 260 N N 2.202 121.170 118.700 0.446 0.000 2.412 260 N HA 0.018 4.756 4.740 -0.004 0.000 0.254 260 N C 0.773 176.424 175.510 0.236 0.000 1.232 260 N CA 0.286 53.565 53.050 0.383 0.000 0.880 260 N CB 0.847 39.440 38.487 0.177 0.000 1.076 260 N HN 0.402 nan 8.380 nan 0.000 0.458 261 K N 1.344 121.882 120.400 0.230 0.000 2.432 261 K HA 0.066 4.384 4.320 -0.004 0.000 0.196 261 K C 1.019 177.672 176.600 0.089 0.000 1.038 261 K CA 0.213 56.587 56.287 0.145 0.000 0.986 261 K CB 0.185 32.773 32.500 0.147 0.000 0.782 261 K HN 0.526 nan 8.250 nan 0.000 0.485 262 G N 1.572 110.398 108.800 0.042 0.000 2.412 262 G HA2 0.079 4.037 3.960 -0.004 0.000 0.318 262 G HA3 0.079 4.037 3.960 -0.004 0.000 0.318 262 G C -0.160 174.711 174.900 -0.049 0.000 1.146 262 G CA -0.530 44.529 45.100 -0.068 0.000 0.882 262 G HN 0.117 nan 8.290 nan 0.000 0.501 263 D N -1.123 119.265 120.400 -0.020 0.000 2.340 263 D HA 0.163 4.801 4.640 -0.004 0.000 0.220 263 D C 1.687 177.991 176.300 0.008 0.000 1.039 263 D CA 0.533 54.572 54.000 0.065 0.000 0.866 263 D CB -0.071 40.833 40.800 0.173 0.000 0.913 263 D HN 0.980 nan 8.370 nan 0.000 0.523 264 G N -0.354 108.355 108.800 -0.153 0.000 2.168 264 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.263 264 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.263 264 G C 0.222 174.895 174.900 -0.378 0.000 0.977 264 G CA 0.208 45.124 45.100 -0.306 0.000 0.659 264 G HN 0.391 nan 8.290 nan 0.000 0.533 265 W N 1.398 122.586 121.300 -0.187 0.000 3.194 265 W HA 0.316 4.974 4.660 -0.004 0.000 0.408 265 W C 1.653 178.046 176.519 -0.210 0.000 1.072 265 W CA 0.133 57.377 57.345 -0.168 0.000 1.953 265 W CB 0.358 29.751 29.460 -0.110 0.000 1.091 265 W HN 0.407 nan 8.180 nan 0.000 0.699 266 D N 0.434 120.739 120.400 -0.158 0.000 2.224 266 D HA -0.116 4.522 4.640 -0.004 0.000 0.205 266 D C 0.850 177.002 176.300 -0.247 0.000 0.965 266 D CA 0.428 54.225 54.000 -0.339 0.000 0.852 266 D CB -0.196 40.114 40.800 -0.817 0.000 0.947 266 D HN 0.190 nan 8.370 nan 0.000 0.494 267 R N 1.834 122.162 120.500 -0.287 0.000 2.216 267 R HA 0.266 4.604 4.340 -0.004 0.000 0.332 267 R C -2.586 173.500 176.300 -0.356 0.000 1.056 267 R CA -1.476 54.271 56.100 -0.588 0.000 0.901 267 R CB 1.016 30.801 30.300 -0.858 0.000 1.039 267 R HN -0.089 nan 8.270 nan 0.000 0.456 268 P HA 0.082 nan 4.420 nan 0.000 0.274 268 P C 0.215 177.442 177.300 -0.122 0.000 1.237 268 P CA -0.194 62.873 63.100 -0.055 0.000 0.793 268 P CB 0.844 32.605 31.700 0.101 0.000 0.977 269 I N -0.158 120.387 120.570 -0.041 0.000 2.270 269 I HA -0.010 4.158 4.170 -0.004 0.000 0.239 269 I C 0.747 176.880 176.117 0.027 0.000 1.080 269 I CA 1.132 62.416 61.300 -0.028 0.000 1.383 269 I CB -0.066 37.931 38.000 -0.005 0.000 1.097 269 I HN 0.123 nan 8.210 nan 0.000 0.420 270 L N 0.660 121.919 121.223 0.060 0.000 2.325 270 L HA 0.333 4.671 4.340 -0.004 0.000 0.281 270 L C -0.629 176.294 176.870 0.089 0.000 1.004 270 L CA -0.785 54.108 54.840 0.087 0.000 0.823 270 L CB 1.859 43.983 42.059 0.109 0.000 1.236 270 L HN 0.193 nan 8.230 nan 0.000 0.415 271 C N 2.191 121.537 119.300 0.077 0.000 2.611 271 C HA 0.020 4.478 4.460 -0.004 0.000 0.416 271 C C 1.157 176.122 174.990 -0.040 0.000 1.366 271 C CA -0.222 58.826 59.018 0.050 0.000 1.761 271 C CB -0.511 27.250 27.740 0.034 0.000 2.619 271 C HN 0.930 nan 8.230 nan 0.000 0.606 272 D N 1.040 121.360 120.400 -0.135 0.000 3.194 272 D HA -0.016 4.622 4.640 -0.004 0.000 0.290 272 D C 1.475 177.603 176.300 -0.286 0.000 1.280 272 D CA 0.312 54.037 54.000 -0.459 0.000 1.058 272 D CB -0.427 39.990 40.800 -0.638 0.000 1.241 272 D HN 0.540 nan 8.370 nan 0.000 0.421 273 E N 0.344 120.446 120.200 -0.164 0.000 2.122 273 E HA 0.144 4.492 4.350 -0.004 0.000 0.190 273 E C 0.260 176.771 176.600 -0.148 0.000 0.977 273 E CA 0.790 57.122 56.400 -0.113 0.000 0.820 273 E CB 0.631 30.310 29.700 -0.035 0.000 0.770 273 E HN 0.313 nan 8.360 nan 0.000 0.462 274 K N 0.170 120.431 120.400 -0.231 0.000 2.512 274 K HA 0.434 4.752 4.320 -0.004 0.000 0.263 274 K C -1.036 175.271 176.600 -0.489 0.000 0.966 274 K CA -0.669 55.360 56.287 -0.430 0.000 0.851 274 K CB 3.098 35.130 32.500 -0.780 0.000 1.395 274 K HN -0.226 nan 8.250 nan 0.000 0.440 275 V N 2.867 122.556 119.914 -0.375 0.000 2.432 275 V HA 0.217 4.335 4.120 -0.004 0.000 0.275 275 V C -0.037 175.906 176.094 -0.252 0.000 1.043 275 V CA 0.105 62.273 62.300 -0.219 0.000 0.925 275 V CB 0.524 32.294 31.823 -0.087 0.000 0.985 275 V HN 0.700 nan 8.190 nan 0.000 0.466 276 F N 2.161 122.197 119.950 0.144 0.000 2.694 276 F HA 0.237 4.762 4.527 -0.003 0.000 0.292 276 F C 1.065 176.857 175.800 -0.014 0.000 1.121 276 F CA -0.297 57.725 58.000 0.036 0.000 1.352 276 F CB 0.647 39.634 39.000 -0.021 0.000 1.107 276 F HN 0.573 nan 8.300 nan 0.000 0.597 277 Q N -1.562 118.380 119.800 0.238 0.000 2.482 277 Q HA 0.259 4.597 4.340 -0.004 0.000 0.286 277 Q C -1.289 174.855 176.000 0.240 0.000 1.007 277 Q CA -1.173 54.769 55.803 0.232 0.000 0.801 277 Q CB 1.311 30.221 28.738 0.286 0.000 1.455 277 Q HN 0.090 nan 8.270 nan 0.000 0.398 278 Y N 0.952 121.328 120.300 0.127 0.000 2.712 278 Y HA 0.263 4.812 4.550 -0.003 0.000 0.333 278 Y C 1.397 177.366 175.900 0.115 0.000 1.225 278 Y CA 2.590 60.748 58.100 0.098 0.000 1.499 278 Y CB 0.503 39.020 38.460 0.096 0.000 1.288 278 Y HN 1.005 nan 8.280 nan 0.000 0.575 279 G N 3.319 111.894 108.800 -0.374 0.000 2.234 279 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.235 279 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.235 279 G C -0.088 174.375 174.900 -0.728 0.000 0.997 279 G CA -0.045 44.835 45.100 -0.366 0.000 0.623 279 G HN 0.664 nan 8.290 nan 0.000 0.514 280 D N 0.557 120.761 120.400 -0.327 0.000 2.583 280 D HA 0.214 4.852 4.640 -0.004 0.000 0.232 280 D C 0.871 176.957 176.300 -0.357 0.000 1.128 280 D CA 0.354 54.217 54.000 -0.227 0.000 0.859 280 D CB 0.902 41.749 40.800 0.078 0.000 1.169 280 D HN 0.350 nan 8.370 nan 0.000 0.481 281 C N 4.649 123.776 119.300 -0.288 0.000 2.555 281 C HA 0.245 4.702 4.460 -0.004 0.000 0.385 281 C C 1.821 176.793 174.990 -0.030 0.000 1.296 281 C CA -0.515 58.414 59.018 -0.148 0.000 1.757 281 C CB -1.551 26.209 27.740 0.034 0.000 2.445 281 C HN 0.546 nan 8.230 nan 0.000 0.571 282 I N 4.486 125.027 120.570 -0.047 0.000 3.526 282 I HA 0.285 4.453 4.170 -0.004 0.000 0.294 282 I C 1.158 177.292 176.117 0.028 0.000 1.229 282 I CA 0.463 61.763 61.300 -0.000 0.000 1.408 282 I CB -0.118 37.867 38.000 -0.024 0.000 1.127 282 I HN 0.740 nan 8.210 nan 0.000 0.439 283 A N 0.660 123.486 122.820 0.010 0.000 2.609 283 A HA 0.821 5.139 4.320 -0.004 0.000 0.291 283 A C -1.587 176.012 177.584 0.026 0.000 1.096 283 A CA -0.437 51.616 52.037 0.026 0.000 0.684 283 A CB 1.341 20.353 19.000 0.020 0.000 1.282 283 A HN 0.038 nan 8.150 nan 0.000 0.412 284 L N 0.940 122.187 121.223 0.040 0.000 2.356 284 L HA 0.554 4.892 4.340 -0.004 0.000 0.277 284 L C -0.747 176.157 176.870 0.056 0.000 0.996 284 L CA -0.986 53.885 54.840 0.051 0.000 0.822 284 L CB 1.912 44.010 42.059 0.064 0.000 1.256 284 L HN 0.450 nan 8.230 nan 0.000 0.413 285 V N 1.685 121.634 119.914 0.058 0.000 2.498 285 V HA 0.223 4.341 4.120 -0.004 0.000 0.279 285 V C -0.089 176.060 176.094 0.091 0.000 1.048 285 V CA -0.425 61.917 62.300 0.070 0.000 0.967 285 V CB 1.338 33.197 31.823 0.060 0.000 0.988 285 V HN 0.822 nan 8.190 nan 0.000 0.473 286 C N 5.137 124.502 119.300 0.108 0.000 2.295 286 C HA 0.921 5.378 4.460 -0.004 0.000 0.331 286 C C 0.641 175.712 174.990 0.136 0.000 1.280 286 C CA -0.417 58.667 59.018 0.110 0.000 1.746 286 C CB -0.237 27.560 27.740 0.096 0.000 2.328 286 C HN 1.072 nan 8.230 nan 0.000 0.521 287 A N 2.635 125.532 122.820 0.130 0.000 2.567 287 A HA 0.710 5.028 4.320 -0.004 0.000 0.289 287 A C 0.530 178.206 177.584 0.153 0.000 1.177 287 A CA -0.248 51.870 52.037 0.136 0.000 0.694 287 A CB 0.705 19.773 19.000 0.113 0.000 1.292 287 A HN 0.716 nan 8.150 nan 0.000 0.425 288 D N -0.126 120.351 120.400 0.128 0.000 2.363 288 D HA 0.070 4.708 4.640 -0.004 0.000 0.220 288 D C 0.484 176.857 176.300 0.123 0.000 0.994 288 D CA 1.283 55.362 54.000 0.132 0.000 0.890 288 D CB -0.058 40.788 40.800 0.077 0.000 0.906 288 D HN 0.881 nan 8.370 nan 0.000 0.530 289 S N -2.016 113.724 115.700 0.065 0.000 2.565 289 S HA 0.226 4.694 4.470 -0.004 0.000 0.269 289 S C 0.548 175.124 174.600 -0.039 0.000 1.153 289 S CA -0.751 57.354 58.200 -0.158 0.000 0.835 289 S CB 2.014 65.139 63.200 -0.125 0.000 1.122 289 S HN -0.056 nan 8.310 nan 0.000 0.462 290 E N 1.101 121.227 120.200 -0.124 0.000 2.058 290 E HA -0.170 4.178 4.350 -0.004 0.000 0.194 290 E C 2.068 178.693 176.600 0.041 0.000 0.997 290 E CA 1.634 58.062 56.400 0.047 0.000 0.801 290 E CB -0.476 29.260 29.700 0.061 0.000 0.746 290 E HN 0.786 nan 8.360 nan 0.000 0.450 291 A N 1.222 124.045 122.820 0.005 0.000 1.877 291 A HA -0.222 4.096 4.320 -0.004 0.000 0.216 291 A C 1.966 179.566 177.584 0.027 0.000 1.186 291 A CA 1.748 53.796 52.037 0.018 0.000 0.620 291 A CB -0.632 18.370 19.000 0.004 0.000 0.822 291 A HN 0.268 nan 8.150 nan 0.000 0.443 292 N N 0.243 118.957 118.700 0.024 0.000 2.188 292 N HA -0.053 4.685 4.740 -0.004 0.000 0.184 292 N C 1.857 177.398 175.510 0.051 0.000 1.018 292 N CA 1.471 54.542 53.050 0.035 0.000 0.858 292 N CB -0.560 37.948 38.487 0.035 0.000 0.989 292 N HN 0.464 nan 8.380 nan 0.000 0.426 293 A N 1.396 124.258 122.820 0.070 0.000 1.902 293 A HA -0.091 4.227 4.320 -0.004 0.000 0.217 293 A C 2.244 179.865 177.584 0.063 0.000 1.181 293 A CA 1.084 53.170 52.037 0.081 0.000 0.623 293 A CB -0.352 18.717 19.000 0.115 0.000 0.818 293 A HN 0.214 nan 8.150 nan 0.000 0.443 294 R N -0.587 119.949 120.500 0.060 0.000 2.081 294 R HA -0.065 4.272 4.340 -0.004 0.000 0.235 294 R C 2.483 178.805 176.300 0.037 0.000 1.131 294 R CA 1.159 57.288 56.100 0.048 0.000 0.960 294 R CB -0.457 29.874 30.300 0.053 0.000 0.856 294 R HN 0.512 nan 8.270 nan 0.000 0.436 295 A N 1.227 124.068 122.820 0.035 0.000 1.902 295 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 295 A C 2.337 179.936 177.584 0.026 0.000 1.181 295 A CA 1.716 53.770 52.037 0.028 0.000 0.623 295 A CB -0.532 18.483 19.000 0.026 0.000 0.818 295 A HN 0.399 nan 8.150 nan 0.000 0.443 296 A N -0.311 122.527 122.820 0.030 0.000 1.968 296 A HA 0.270 4.588 4.320 -0.004 0.000 0.217 296 A C 2.443 180.040 177.584 0.022 0.000 1.169 296 A CA 1.657 53.710 52.037 0.027 0.000 0.638 296 A CB -0.885 18.136 19.000 0.035 0.000 0.812 296 A HN 1.035 nan 8.150 nan 0.000 0.446 297 A N -0.048 122.786 122.820 0.025 0.000 1.978 297 A HA -0.170 4.148 4.320 -0.004 0.000 0.220 297 A C 1.797 179.384 177.584 0.004 0.000 1.170 297 A CA 1.667 53.713 52.037 0.014 0.000 0.636 297 A CB -0.392 18.617 19.000 0.014 0.000 0.810 297 A HN 0.460 nan 8.150 nan 0.000 0.448 298 E N -0.145 120.061 120.200 0.009 0.000 2.338 298 E HA -0.105 4.242 4.350 -0.004 0.000 0.197 298 E C 1.069 177.671 176.600 0.003 0.000 1.007 298 E CA 0.710 57.113 56.400 0.005 0.000 0.849 298 E CB -0.061 29.646 29.700 0.011 0.000 0.774 298 E HN 0.406 nan 8.360 nan 0.000 0.506 299 K N 0.279 120.682 120.400 0.006 0.000 2.374 299 K HA 0.139 4.457 4.320 -0.004 0.000 0.196 299 K C 0.396 176.997 176.600 0.001 0.000 1.023 299 K CA -0.115 56.174 56.287 0.004 0.000 1.103 299 K CB 0.353 32.858 32.500 0.008 0.000 0.848 299 K HN -0.077 nan 8.250 nan 0.000 0.528 300 V N 3.142 123.056 119.914 0.000 0.000 2.572 300 V HA 0.034 4.152 4.120 -0.004 0.000 0.291 300 V C 0.572 176.661 176.094 -0.008 0.000 1.039 300 V CA -0.108 62.191 62.300 -0.002 0.000 1.055 300 V CB 0.611 32.433 31.823 -0.002 0.000 0.969 300 V HN 0.005 nan 8.190 nan 0.000 0.482 301 K N 4.330 124.726 120.400 -0.007 0.000 2.263 301 K HA 0.486 4.803 4.320 -0.004 0.000 0.272 301 K C -0.954 175.639 176.600 -0.012 0.000 1.033 301 K CA -0.415 55.866 56.287 -0.010 0.000 0.884 301 K CB 1.826 34.322 32.500 -0.007 0.000 1.107 301 K HN 0.447 nan 8.250 nan 0.000 0.460 302 V N 2.549 122.452 119.914 -0.019 0.000 2.370 302 V HA 0.093 4.211 4.120 -0.004 0.000 0.283 302 V C -0.146 175.934 176.094 -0.023 0.000 1.023 302 V CA -0.924 61.363 62.300 -0.021 0.000 0.857 302 V CB 1.549 33.352 31.823 -0.033 0.000 0.985 302 V HN 0.583 nan 8.190 nan 0.000 0.443 303 D N 5.123 125.511 120.400 -0.019 0.000 2.313 303 D HA 0.524 5.162 4.640 -0.004 0.000 0.239 303 D C -0.651 175.630 176.300 -0.032 0.000 1.142 303 D CA 0.081 54.067 54.000 -0.022 0.000 0.847 303 D CB 0.662 41.453 40.800 -0.016 0.000 1.082 303 D HN 0.415 nan 8.370 nan 0.000 0.480 304 L N 2.622 123.822 121.223 -0.039 0.000 2.341 304 L HA 0.481 4.819 4.340 -0.004 0.000 0.267 304 L C 0.096 176.934 176.870 -0.054 0.000 1.009 304 L CA -1.031 53.778 54.840 -0.053 0.000 0.819 304 L CB 2.151 44.175 42.059 -0.058 0.000 1.323 304 L HN 0.391 nan 8.230 nan 0.000 0.425 305 E N 2.535 122.693 120.200 -0.069 0.000 2.101 305 E HA 0.152 4.500 4.350 -0.004 0.000 0.260 305 E C -0.689 175.853 176.600 -0.098 0.000 0.897 305 E CA -0.446 55.910 56.400 -0.073 0.000 0.744 305 E CB 1.081 30.737 29.700 -0.073 0.000 1.140 305 E HN 0.545 nan 8.360 nan 0.000 0.419 306 E N 4.395 124.546 120.200 -0.081 0.000 2.384 306 E HA 0.117 4.465 4.350 -0.004 0.000 0.266 306 E C -0.709 175.817 176.600 -0.123 0.000 1.012 306 E CA -0.002 56.345 56.400 -0.088 0.000 0.901 306 E CB 0.669 30.339 29.700 -0.050 0.000 0.967 306 E HN 0.530 nan 8.360 nan 0.000 0.435 307 L N 5.207 126.321 121.223 -0.182 0.000 2.333 307 L HA 0.465 4.803 4.340 -0.004 0.000 0.269 307 L C -2.185 174.610 176.870 -0.126 0.000 1.010 307 L CA -2.555 52.140 54.840 -0.242 0.000 0.818 307 L CB 1.634 43.340 42.059 -0.588 0.000 1.306 307 L HN 0.484 nan 8.230 nan 0.000 0.430 308 P HA 0.101 nan 4.420 nan 0.000 0.264 308 P C -1.070 176.185 177.300 -0.076 0.000 1.193 308 P CA -0.037 62.992 63.100 -0.117 0.000 0.763 308 P CB 0.698 32.292 31.700 -0.177 0.000 0.810 309 A N 3.534 126.292 122.820 -0.104 0.000 2.324 309 A HA 0.543 4.861 4.320 -0.004 0.000 0.330 309 A C -1.168 176.278 177.584 -0.229 0.000 1.165 309 A CA -0.503 51.496 52.037 -0.064 0.000 0.813 309 A CB 0.394 19.405 19.000 0.018 0.000 1.197 309 A HN 0.476 nan 8.150 nan 0.000 0.484 310 Y N 2.322 122.652 120.300 0.050 0.000 2.385 310 Y HA 0.283 4.831 4.550 -0.003 0.000 0.341 310 Y C 0.851 176.798 175.900 0.078 0.000 0.965 310 Y CA -0.575 57.561 58.100 0.060 0.000 1.180 310 Y CB 1.363 39.857 38.460 0.057 0.000 1.139 310 Y HN 0.538 nan 8.280 nan 0.000 0.502 311 M N 2.267 121.992 119.600 0.207 0.000 2.475 311 M HA 0.193 4.671 4.480 -0.004 0.000 0.261 311 M C -0.177 176.309 176.300 0.311 0.000 1.177 311 M CA 0.084 55.516 55.300 0.220 0.000 0.979 311 M CB -0.825 31.839 32.600 0.108 0.000 1.482 311 M HN 0.594 nan 8.290 nan 0.000 0.484 312 S N -2.383 113.471 115.700 0.257 0.000 2.588 312 S HA 0.694 5.162 4.470 -0.004 0.000 0.269 312 S C 0.753 175.465 174.600 0.187 0.000 1.157 312 S CA -0.287 58.047 58.200 0.224 0.000 0.824 312 S CB 1.179 64.482 63.200 0.172 0.000 1.126 312 S HN 0.233 nan 8.310 nan 0.000 0.464 313 G N 0.961 109.865 108.800 0.173 0.000 2.433 313 G HA2 0.012 3.969 3.960 -0.004 0.000 0.216 313 G HA3 0.012 3.969 3.960 -0.004 0.000 0.216 313 G C -1.104 173.841 174.900 0.075 0.000 1.186 313 G CA 1.010 46.182 45.100 0.121 0.000 0.779 313 G HN 0.625 nan 8.290 nan 0.000 0.543 314 P HA -0.067 nan 4.420 nan 0.000 0.216 314 P C 2.193 179.522 177.300 0.048 0.000 1.150 314 P CA 2.006 65.136 63.100 0.051 0.000 0.837 314 P CB -0.113 31.620 31.700 0.055 0.000 0.786 315 A N -0.011 122.866 122.820 0.095 0.000 1.877 315 A HA -0.095 4.223 4.320 -0.004 0.000 0.216 315 A C 2.303 179.898 177.584 0.019 0.000 1.186 315 A CA 2.090 54.215 52.037 0.147 0.000 0.620 315 A CB -1.606 17.557 19.000 0.271 0.000 0.822 315 A HN 0.199 nan 8.150 nan 0.000 0.443 316 A N -0.723 122.067 122.820 -0.050 0.000 2.066 316 A HA 0.351 4.668 4.320 -0.004 0.000 0.218 316 A C 2.160 179.573 177.584 -0.286 0.000 1.157 316 A CA 1.512 53.323 52.037 -0.377 0.000 0.670 316 A CB -0.561 18.361 19.000 -0.130 0.000 0.804 316 A HN 1.010 nan 8.150 nan 0.000 0.453 317 A N -0.581 122.161 122.820 -0.130 0.000 2.251 317 A HA 0.606 4.924 4.320 -0.004 0.000 0.209 317 A C 1.301 178.831 177.584 -0.089 0.000 1.187 317 A CA 0.569 52.546 52.037 -0.099 0.000 0.823 317 A CB -0.746 18.215 19.000 -0.066 0.000 0.846 317 A HN 0.928 nan 8.150 nan 0.000 0.486 318 A N 0.808 123.574 122.820 -0.090 0.000 2.561 318 A HA 0.277 4.595 4.320 -0.004 0.000 0.234 318 A C 1.134 178.688 177.584 -0.051 0.000 1.055 318 A CA 0.123 52.132 52.037 -0.047 0.000 0.756 318 A CB 0.291 19.285 19.000 -0.011 0.000 0.986 318 A HN 0.429 nan 8.150 nan 0.000 0.505 319 E N 2.002 122.185 120.200 -0.028 0.000 2.219 319 E HA -0.221 4.127 4.350 -0.004 0.000 0.198 319 E C 0.998 177.592 176.600 -0.011 0.000 0.998 319 E CA 1.619 58.006 56.400 -0.022 0.000 0.818 319 E CB -0.314 29.378 29.700 -0.014 0.000 0.741 319 E HN 0.897 nan 8.360 nan 0.000 0.477 320 D N 0.736 121.137 120.400 0.001 0.000 2.333 320 D HA 0.063 4.701 4.640 -0.004 0.000 0.208 320 D C 0.716 177.040 176.300 0.041 0.000 0.984 320 D CA 0.267 54.283 54.000 0.027 0.000 0.873 320 D CB -0.143 40.685 40.800 0.046 0.000 0.935 320 D HN 0.011 nan 8.370 nan 0.000 0.521 321 A N 1.212 124.022 122.820 -0.016 0.000 2.483 321 A HA 0.270 4.588 4.320 -0.004 0.000 0.238 321 A C 0.458 178.057 177.584 0.025 0.000 1.070 321 A CA -0.256 51.742 52.037 -0.065 0.000 0.770 321 A CB 0.205 18.893 19.000 -0.519 0.000 1.008 321 A HN 0.116 nan 8.150 nan 0.000 0.497 322 I N 1.295 122.002 120.570 0.229 0.000 2.519 322 I HA 0.112 4.280 4.170 -0.004 0.000 0.287 322 I C 0.828 177.059 176.117 0.190 0.000 1.047 322 I CA -0.211 61.218 61.300 0.216 0.000 1.381 322 I CB 0.336 38.501 38.000 0.274 0.000 1.417 322 I HN 0.701 nan 8.210 nan 0.000 0.540 323 E N 5.081 125.369 120.200 0.147 0.000 2.328 323 E HA 0.082 4.430 4.350 -0.004 0.000 0.265 323 E C 1.001 177.719 176.600 0.197 0.000 1.057 323 E CA -0.047 56.438 56.400 0.142 0.000 0.916 323 E CB 0.899 30.678 29.700 0.133 0.000 0.993 323 E HN 0.425 nan 8.360 nan 0.000 0.446 324 I N 2.348 123.018 120.570 0.165 0.000 2.226 324 I HA -0.213 3.954 4.170 -0.004 0.000 0.245 324 I C 0.848 177.006 176.117 0.068 0.000 1.100 324 I CA 0.990 62.359 61.300 0.115 0.000 1.374 324 I CB -0.037 37.926 38.000 -0.062 0.000 1.057 324 I HN 0.480 nan 8.210 nan 0.000 0.413 325 H N 1.353 120.559 119.070 0.228 0.000 2.690 325 H HA 0.300 4.854 4.556 -0.004 0.000 0.280 325 H C -2.273 173.148 175.328 0.155 0.000 1.138 325 H CA -2.467 53.696 56.048 0.190 0.000 1.241 325 H CB 0.244 30.039 29.762 0.055 0.000 1.394 325 H HN -0.042 nan 8.280 nan 0.000 0.489 326 P HA 0.004 nan 4.420 nan 0.000 0.261 326 P C 1.112 178.500 177.300 0.147 0.000 1.183 326 P CA 1.108 64.313 63.100 0.174 0.000 0.761 326 P CB 0.607 32.395 31.700 0.147 0.000 0.785 327 G N 1.794 110.666 108.800 0.118 0.000 2.213 327 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.226 327 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.226 327 G C 0.084 175.040 174.900 0.094 0.000 0.992 327 G CA -0.074 45.083 45.100 0.093 0.000 0.632 327 G HN 0.604 nan 8.290 nan 0.000 0.511 328 T N 3.523 118.150 114.554 0.122 0.000 2.848 328 T HA 0.624 4.972 4.350 -0.004 0.000 0.285 328 T C -2.712 172.068 174.700 0.133 0.000 0.995 328 T CA -0.941 61.228 62.100 0.117 0.000 0.970 328 T CB 3.170 72.100 68.868 0.104 0.000 0.976 328 T HN 0.133 nan 8.240 nan 0.000 0.441 329 P HA 0.152 nan 4.420 nan 0.000 0.269 329 P C 0.447 177.835 177.300 0.148 0.000 1.209 329 P CA -0.262 62.901 63.100 0.105 0.000 0.776 329 P CB 0.793 32.538 31.700 0.076 0.000 0.876 330 N N 0.646 119.404 118.700 0.097 0.000 2.149 330 N HA -0.073 4.665 4.740 -0.004 0.000 0.188 330 N C 0.395 175.978 175.510 0.122 0.000 1.019 330 N CA 0.997 54.116 53.050 0.116 0.000 0.857 330 N CB -0.617 37.862 38.487 -0.014 0.000 0.997 330 N HN 0.241 nan 8.380 nan 0.000 0.426 331 V N 2.945 122.877 119.914 0.029 0.000 2.356 331 V HA 0.019 4.137 4.120 -0.004 0.000 0.258 331 V C 0.460 176.567 176.094 0.022 0.000 1.065 331 V CA -0.232 62.034 62.300 -0.056 0.000 0.935 331 V CB -0.507 31.257 31.823 -0.098 0.000 1.061 331 V HN 0.349 nan 8.190 nan 0.000 0.484 332 Y N 3.306 123.628 120.300 0.037 0.000 2.467 332 Y HA 0.634 5.182 4.550 -0.003 0.000 0.250 332 Y C -0.061 175.923 175.900 0.140 0.000 1.155 332 Y CA -0.881 57.260 58.100 0.068 0.000 1.249 332 Y CB 0.399 38.898 38.460 0.066 0.000 1.146 332 Y HN 0.401 nan 8.280 nan 0.000 0.524 333 F N 1.378 121.227 119.950 -0.168 0.000 2.641 333 F HA 0.568 5.093 4.527 -0.004 0.000 0.308 333 F C -1.847 173.831 175.800 -0.203 0.000 1.105 333 F CA -1.197 56.736 58.000 -0.112 0.000 0.964 333 F CB 1.753 40.702 39.000 -0.085 0.000 1.294 333 F HN -0.017 nan 8.300 nan 0.000 0.442 334 E N 3.192 122.697 120.200 -1.159 0.000 2.272 334 E HA 0.351 4.699 4.350 -0.004 0.000 0.269 334 E C -1.869 174.003 176.600 -1.212 0.000 0.877 334 E CA -1.119 54.712 56.400 -0.947 0.000 0.755 334 E CB 2.509 31.891 29.700 -0.529 0.000 1.192 334 E HN 0.434 nan 8.360 nan 0.000 0.422 335 Q N 3.107 122.464 119.800 -0.738 0.000 2.320 335 Q HA 0.356 4.694 4.340 -0.004 0.000 0.268 335 Q C -2.817 173.054 176.000 -0.214 0.000 1.023 335 Q CA -2.126 53.486 55.803 -0.319 0.000 0.744 335 Q CB 1.629 30.440 28.738 0.121 0.000 1.246 335 Q HN 0.141 nan 8.270 nan 0.000 0.462 336 P HA 0.311 nan 4.420 nan 0.000 0.276 336 P C -1.160 176.187 177.300 0.079 0.000 1.244 336 P CA -0.603 62.463 63.100 -0.058 0.000 0.801 336 P CB 0.773 32.444 31.700 -0.049 0.000 1.006 337 I N 2.071 122.720 120.570 0.132 0.000 2.447 337 I HA 0.357 4.525 4.170 -0.004 0.000 0.287 337 I C -1.474 174.715 176.117 0.119 0.000 1.023 337 I CA -0.710 60.690 61.300 0.168 0.000 1.083 337 I CB 1.450 39.605 38.000 0.259 0.000 1.245 337 I HN -0.021 nan 8.210 nan 0.000 0.434 338 V N 7.870 127.838 119.914 0.091 0.000 2.443 338 V HA 0.444 4.562 4.120 -0.004 0.000 0.272 338 V C -0.337 175.798 176.094 0.068 0.000 1.002 338 V CA -0.710 61.633 62.300 0.071 0.000 0.840 338 V CB 0.981 32.833 31.823 0.048 0.000 1.042 338 V HN 0.703 nan 8.190 nan 0.000 0.446 339 K N 3.075 123.522 120.400 0.078 0.000 2.292 339 K HA 0.732 5.050 4.320 -0.004 0.000 0.257 339 K C 0.666 177.307 176.600 0.068 0.000 0.940 339 K CA 0.550 56.879 56.287 0.070 0.000 0.811 339 K CB 1.911 34.458 32.500 0.078 0.000 1.120 339 K HN 0.910 nan 8.250 nan 0.000 0.428 340 G N 2.672 111.504 108.800 0.054 0.000 2.562 340 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.250 340 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.250 340 G C -0.717 174.214 174.900 0.052 0.000 1.269 340 G CA -0.386 44.745 45.100 0.051 0.000 0.919 340 G HN 0.620 nan 8.290 nan 0.000 0.574 341 E N 1.081 121.313 120.200 0.055 0.000 2.314 341 E HA 0.288 4.636 4.350 -0.004 0.000 0.262 341 E C 0.115 176.755 176.600 0.068 0.000 1.093 341 E CA -0.640 55.792 56.400 0.053 0.000 0.908 341 E CB 0.454 30.183 29.700 0.048 0.000 1.091 341 E HN 0.502 nan 8.360 nan 0.000 0.425 342 D N 1.013 121.449 120.400 0.061 0.000 2.488 342 D HA -0.038 4.600 4.640 -0.004 0.000 0.238 342 D C 1.058 177.418 176.300 0.099 0.000 1.138 342 D CA 0.551 54.592 54.000 0.068 0.000 0.873 342 D CB 0.958 41.788 40.800 0.050 0.000 1.183 342 D HN 0.419 nan 8.370 nan 0.000 0.458 343 T N -0.615 114.013 114.554 0.124 0.000 3.054 343 T HA 0.047 4.394 4.350 -0.004 0.000 0.259 343 T C 1.890 176.738 174.700 0.247 0.000 1.092 343 T CA 0.412 62.648 62.100 0.225 0.000 1.121 343 T CB 0.090 69.119 68.868 0.269 0.000 0.912 343 T HN 0.396 nan 8.240 nan 0.000 0.489 344 G N 2.946 111.818 108.800 0.119 0.000 2.491 344 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.218 344 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.218 344 G C -0.543 174.441 174.900 0.140 0.000 1.180 344 G CA 0.803 45.958 45.100 0.093 0.000 0.774 344 G HN 0.478 nan 8.290 nan 0.000 0.562 345 P HA 0.093 nan 4.420 nan 0.000 0.222 345 P C 1.813 179.180 177.300 0.112 0.000 1.153 345 P CA 0.429 63.587 63.100 0.097 0.000 0.798 345 P CB 0.037 31.776 31.700 0.066 0.000 0.796 346 I N -2.162 118.491 120.570 0.139 0.000 2.252 346 I HA -0.219 3.949 4.170 -0.004 0.000 0.245 346 I C 2.005 178.168 176.117 0.077 0.000 1.102 346 I CA 1.361 62.717 61.300 0.093 0.000 1.385 346 I CB -0.618 37.437 38.000 0.090 0.000 1.064 346 I HN -0.139 nan 8.210 nan 0.000 0.414 347 F N 1.156 121.131 119.950 0.041 0.000 2.095 347 F HA -0.283 4.241 4.527 -0.004 0.000 0.298 347 F C 2.669 178.489 175.800 0.033 0.000 1.104 347 F CA 1.558 59.584 58.000 0.043 0.000 1.232 347 F CB -0.501 38.526 39.000 0.046 0.000 0.987 347 F HN 0.018 nan 8.300 nan 0.000 0.475 348 A N -0.676 122.268 122.820 0.208 0.000 2.024 348 A HA -0.199 4.119 4.320 -0.004 0.000 0.220 348 A C 1.995 179.622 177.584 0.072 0.000 1.164 348 A CA 2.081 54.191 52.037 0.121 0.000 0.643 348 A CB -0.861 18.194 19.000 0.091 0.000 0.806 348 A HN 0.400 nan 8.150 nan 0.000 0.451 349 S N -1.823 113.908 115.700 0.051 0.000 2.629 349 S HA 0.642 5.110 4.470 -0.004 0.000 0.236 349 S C 0.634 175.232 174.600 -0.003 0.000 1.010 349 S CA 0.198 58.411 58.200 0.023 0.000 0.981 349 S CB -0.229 62.983 63.200 0.020 0.000 0.919 349 S HN 0.784 nan 8.310 nan 0.000 0.514 350 A N 1.854 124.659 122.820 -0.025 0.000 2.386 350 A HA 0.407 4.725 4.320 -0.004 0.000 0.248 350 A C 0.880 178.440 177.584 -0.040 0.000 1.082 350 A CA -0.265 51.734 52.037 -0.063 0.000 0.789 350 A CB 0.111 19.020 19.000 -0.151 0.000 1.025 350 A HN 0.190 nan 8.150 nan 0.000 0.490 351 D N -0.342 120.033 120.400 -0.042 0.000 2.144 351 D HA -0.007 4.631 4.640 -0.004 0.000 0.199 351 D C 0.288 176.576 176.300 -0.020 0.000 0.984 351 D CA 1.669 55.654 54.000 -0.026 0.000 0.834 351 D CB -0.124 40.659 40.800 -0.028 0.000 0.955 351 D HN 0.231 nan 8.370 nan 0.000 0.465 352 V N -0.260 119.633 119.914 -0.035 0.000 2.808 352 V HA 0.452 4.570 4.120 -0.004 0.000 0.308 352 V C -0.125 175.953 176.094 -0.027 0.000 1.099 352 V CA -0.878 61.412 62.300 -0.016 0.000 0.920 352 V CB 2.258 34.075 31.823 -0.010 0.000 1.014 352 V HN 0.099 nan 8.190 nan 0.000 0.425 353 T N 0.620 115.189 114.554 0.025 0.000 2.906 353 T HA 0.929 5.277 4.350 -0.004 0.000 0.295 353 T C -0.718 174.058 174.700 0.127 0.000 1.061 353 T CA -0.724 61.419 62.100 0.071 0.000 1.000 353 T CB 1.981 70.949 68.868 0.165 0.000 1.103 353 T HN 1.371 nan 8.240 nan 0.000 0.486 354 V N -1.024 119.002 119.914 0.186 0.000 3.049 354 V HA 0.974 5.091 4.120 -0.004 0.000 0.309 354 V C -1.100 175.087 176.094 0.155 0.000 1.148 354 V CA -1.158 61.236 62.300 0.156 0.000 0.990 354 V CB 1.516 33.429 31.823 0.150 0.000 1.039 354 V HN 1.410 nan 8.190 nan 0.000 0.430 355 E N 1.435 121.694 120.200 0.099 0.000 2.366 355 E HA 0.828 5.176 4.350 -0.004 0.000 0.278 355 E C -0.711 175.894 176.600 0.009 0.000 0.923 355 E CA -0.464 55.971 56.400 0.059 0.000 0.761 355 E CB 2.187 31.909 29.700 0.038 0.000 1.231 355 E HN 1.434 nan 8.360 nan 0.000 0.443 356 G N 1.577 110.367 108.800 -0.017 0.000 2.660 356 G HA2 0.412 4.370 3.960 -0.004 0.000 0.294 356 G HA3 0.412 4.370 3.960 -0.004 0.000 0.294 356 G C -1.511 173.072 174.900 -0.527 0.000 1.369 356 G CA -0.717 44.148 45.100 -0.390 0.000 0.912 356 G HN 0.504 nan 8.290 nan 0.000 0.479 357 D N 0.265 120.236 120.400 -0.716 0.000 2.256 357 D HA 0.556 5.194 4.640 -0.004 0.000 0.240 357 D C -0.894 175.092 176.300 -0.524 0.000 1.062 357 D CA 0.316 54.069 54.000 -0.413 0.000 0.832 357 D CB 1.953 42.610 40.800 -0.238 0.000 1.135 357 D HN 0.114 nan 8.370 nan 0.000 0.484 358 F N 1.215 121.313 119.950 0.246 0.000 2.593 358 F HA 0.452 4.977 4.527 -0.004 0.000 0.320 358 F C -0.550 175.501 175.800 0.417 0.000 1.060 358 F CA -1.157 57.074 58.000 0.384 0.000 0.940 358 F CB 1.884 41.106 39.000 0.371 0.000 1.268 358 F HN 0.189 nan 8.300 nan 0.000 0.475 359 Y N 0.978 121.556 120.300 0.462 0.000 2.433 359 Y HA 0.737 5.285 4.550 -0.004 0.000 0.337 359 Y C -1.972 173.974 175.900 0.077 0.000 1.026 359 Y CA -0.953 57.298 58.100 0.252 0.000 1.037 359 Y CB 1.710 40.271 38.460 0.168 0.000 1.245 359 Y HN 0.391 nan 8.280 nan 0.000 0.443 360 V N 5.968 125.532 119.914 -0.583 0.000 2.588 360 V HA 0.752 4.870 4.120 -0.004 0.000 0.304 360 V C 0.311 175.792 176.094 -1.022 0.000 1.042 360 V CA -0.090 61.779 62.300 -0.718 0.000 0.877 360 V CB 1.381 32.874 31.823 -0.549 0.000 0.996 360 V HN 1.012 nan 8.190 nan 0.000 0.425 361 G N 2.655 111.001 108.800 -0.756 0.000 2.736 361 G HA2 0.389 4.347 3.960 -0.004 0.000 0.229 361 G HA3 0.389 4.347 3.960 -0.004 0.000 0.229 361 G C -0.061 174.679 174.900 -0.266 0.000 1.380 361 G CA -0.753 44.063 45.100 -0.474 0.000 1.040 361 G HN 0.585 nan 8.290 nan 0.000 0.568 362 R N 0.680 121.124 120.500 -0.094 0.000 4.496 362 R HA 0.128 4.465 4.340 -0.004 0.000 0.211 362 R C 0.474 176.756 176.300 -0.030 0.000 1.738 362 R CA -0.108 55.970 56.100 -0.037 0.000 1.528 362 R CB -0.548 29.763 30.300 0.019 0.000 1.414 362 R HN 0.518 nan 8.270 nan 0.000 0.812 363 Q N 2.861 122.554 119.800 -0.177 0.000 2.263 363 Q HA 0.049 4.387 4.340 -0.004 0.000 0.289 363 Q C -2.098 173.930 176.000 0.047 0.000 1.061 363 Q CA -1.298 54.388 55.803 -0.194 0.000 0.927 363 Q CB 0.871 29.231 28.738 -0.630 0.000 1.154 363 Q HN 0.263 nan 8.270 nan 0.000 0.378 364 P HA 0.101 nan 4.420 nan 0.000 0.294 364 P C -0.330 177.072 177.300 0.171 0.000 1.294 364 P CA -0.216 62.968 63.100 0.140 0.000 0.827 364 P CB 0.934 32.733 31.700 0.166 0.000 0.992 365 H N 3.398 122.432 119.070 -0.061 0.000 2.353 365 H HA -0.002 4.552 4.556 -0.004 0.000 0.300 365 H C 0.853 176.142 175.328 -0.066 0.000 1.090 365 H CA 0.997 56.818 56.048 -0.379 0.000 1.327 365 H CB -0.174 29.373 29.762 -0.357 0.000 1.383 365 H HN 0.415 nan 8.280 nan 0.000 0.508 366 M N 0.693 120.402 119.600 0.182 0.000 2.303 366 M HA -0.121 4.357 4.480 -0.004 0.000 0.189 366 M C -2.469 174.053 176.300 0.370 0.000 0.688 366 M CA -0.259 55.242 55.300 0.335 0.000 0.479 366 M CB -1.286 31.608 32.600 0.489 0.000 1.094 366 M HN 0.129 nan 8.290 nan 0.000 0.907 367 P HA 0.096 nan 4.420 nan 0.000 0.272 367 P C 0.734 178.207 177.300 0.289 0.000 1.223 367 P CA -0.261 63.073 63.100 0.391 0.000 0.784 367 P CB 0.781 32.668 31.700 0.313 0.000 0.923 368 I N -0.062 120.631 120.570 0.205 0.000 2.546 368 I HA -0.057 4.111 4.170 -0.004 0.000 0.255 368 I C 1.377 177.511 176.117 0.028 0.000 1.163 368 I CA 1.144 62.524 61.300 0.132 0.000 1.457 368 I CB -1.200 36.933 38.000 0.221 0.000 1.092 368 I HN 0.505 nan 8.210 nan 0.000 0.434 369 E N 4.344 124.313 120.200 -0.385 0.000 2.105 369 E HA 0.169 4.517 4.350 -0.004 0.000 0.285 369 E C -2.247 174.219 176.600 -0.225 0.000 1.055 369 E CA -2.008 53.924 56.400 -0.780 0.000 0.843 369 E CB 1.236 30.058 29.700 -1.464 0.000 1.067 369 E HN 0.057 nan 8.360 nan 0.000 0.398 370 P HA 0.048 nan 4.420 nan 0.000 0.274 370 P C -0.401 176.844 177.300 -0.092 0.000 1.237 370 P CA -0.315 62.735 63.100 -0.082 0.000 0.793 370 P CB 0.706 32.429 31.700 0.038 0.000 0.977 371 D N -0.276 120.013 120.400 -0.186 0.000 2.472 371 D HA 0.189 4.827 4.640 -0.004 0.000 0.237 371 D C -0.746 175.396 176.300 -0.265 0.000 1.141 371 D CA 0.671 54.501 54.000 -0.283 0.000 0.875 371 D CB 0.295 40.692 40.800 -0.671 0.000 1.192 371 D HN 0.053 nan 8.370 nan 0.000 0.450 372 V N 1.568 121.378 119.914 -0.174 0.000 3.000 372 V HA 0.794 4.912 4.120 -0.004 0.000 0.300 372 V C -1.623 174.417 176.094 -0.090 0.000 1.251 372 V CA 0.131 62.388 62.300 -0.072 0.000 0.972 372 V CB 1.424 33.292 31.823 0.075 0.000 1.065 372 V HN 0.837 nan 8.190 nan 0.000 0.431 373 A N 4.887 127.633 122.820 -0.124 0.000 2.610 373 A HA 1.037 5.355 4.320 -0.004 0.000 0.291 373 A C -1.494 176.055 177.584 -0.057 0.000 1.086 373 A CA -0.226 51.746 52.037 -0.107 0.000 0.677 373 A CB 1.813 20.742 19.000 -0.117 0.000 1.278 373 A HN 2.075 nan 8.150 nan 0.000 0.414 374 F N -2.143 117.774 119.950 -0.055 0.000 2.662 374 F HA 0.961 5.486 4.527 -0.004 0.000 0.312 374 F C -0.286 175.582 175.800 0.112 0.000 1.113 374 F CA -0.640 57.368 58.000 0.014 0.000 0.951 374 F CB 1.395 40.461 39.000 0.111 0.000 1.344 374 F HN 1.309 nan 8.300 nan 0.000 0.462 375 A N 1.155 124.169 122.820 0.323 0.000 2.594 375 A HA 0.918 5.236 4.320 -0.004 0.000 0.291 375 A C -2.080 175.689 177.584 0.309 0.000 1.105 375 A CA -0.712 51.428 52.037 0.172 0.000 0.694 375 A CB 1.676 20.694 19.000 0.029 0.000 1.291 375 A HN 1.628 nan 8.150 nan 0.000 0.410 376 Y N -1.763 118.658 120.300 0.203 0.000 2.677 376 Y HA 0.737 5.284 4.550 -0.004 0.000 0.334 376 Y C -1.064 174.941 175.900 0.175 0.000 1.196 376 Y CA -1.732 56.459 58.100 0.152 0.000 1.059 376 Y CB 0.933 39.466 38.460 0.122 0.000 1.315 376 Y HN 0.416 nan 8.280 nan 0.000 0.455 377 M N 2.911 122.681 119.600 0.284 0.000 2.084 377 M HA 0.402 4.880 4.480 -0.004 0.000 0.351 377 M C 0.500 177.009 176.300 0.350 0.000 1.240 377 M CA -0.644 54.795 55.300 0.231 0.000 1.083 377 M CB 0.375 33.062 32.600 0.145 0.000 1.593 377 M HN 0.989 nan 8.290 nan 0.000 0.463 378 G N 2.159 111.203 108.800 0.407 0.000 2.606 378 G HA2 0.157 4.115 3.960 -0.004 0.000 0.252 378 G HA3 0.157 4.115 3.960 -0.004 0.000 0.252 378 G C 0.438 175.459 174.900 0.202 0.000 1.206 378 G CA -0.478 44.815 45.100 0.322 0.000 0.861 378 G HN 0.684 nan 8.290 nan 0.000 0.561 379 D N 0.060 120.532 120.400 0.121 0.000 2.221 379 D HA -0.122 4.515 4.640 -0.004 0.000 0.204 379 D C 2.000 178.358 176.300 0.098 0.000 0.982 379 D CA 1.470 55.521 54.000 0.084 0.000 0.857 379 D CB 0.023 40.851 40.800 0.047 0.000 0.934 379 D HN 0.600 nan 8.370 nan 0.000 0.475 380 D N -0.936 119.546 120.400 0.136 0.000 2.378 380 D HA 0.037 4.675 4.640 -0.004 0.000 0.227 380 D C 1.598 177.969 176.300 0.119 0.000 1.012 380 D CA 0.950 55.028 54.000 0.129 0.000 0.905 380 D CB -0.300 40.599 40.800 0.165 0.000 0.895 380 D HN 0.235 nan 8.370 nan 0.000 0.532 381 G N -0.254 108.624 108.800 0.130 0.000 2.199 381 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.254 381 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.254 381 G C 0.249 175.196 174.900 0.079 0.000 0.982 381 G CA 0.201 45.356 45.100 0.092 0.000 0.632 381 G HN 0.487 nan 8.290 nan 0.000 0.529 382 K N -0.203 120.262 120.400 0.108 0.000 2.154 382 K HA 0.517 4.835 4.320 -0.004 0.000 0.264 382 K C 0.256 176.850 176.600 -0.009 0.000 1.008 382 K CA -0.215 56.059 56.287 -0.021 0.000 0.937 382 K CB 1.559 33.955 32.500 -0.175 0.000 1.002 382 K HN 0.234 nan 8.250 nan 0.000 0.469 383 C N 3.406 122.624 119.300 -0.137 0.000 2.325 383 C HA 0.353 4.811 4.460 -0.004 0.000 0.347 383 C C -0.805 173.987 174.990 -0.330 0.000 1.263 383 C CA -0.574 58.364 59.018 -0.133 0.000 1.806 383 C CB -1.295 26.376 27.740 -0.115 0.000 2.405 383 C HN 0.550 nan 8.230 nan 0.000 0.537 384 Y N 5.655 125.702 120.300 -0.423 0.000 2.330 384 Y HA 0.649 5.197 4.550 -0.004 0.000 0.336 384 Y C 0.536 176.161 175.900 -0.459 0.000 1.036 384 Y CA -0.468 57.319 58.100 -0.520 0.000 1.125 384 Y CB 0.850 38.806 38.460 -0.839 0.000 1.194 384 Y HN 0.494 nan 8.280 nan 0.000 0.469 385 I N 3.980 124.397 120.570 -0.253 0.000 2.436 385 I HA 0.315 4.483 4.170 -0.004 0.000 0.289 385 I C -0.715 175.183 176.117 -0.365 0.000 1.010 385 I CA -0.645 60.520 61.300 -0.225 0.000 1.098 385 I CB 1.371 39.247 38.000 -0.208 0.000 1.266 385 I HN 0.554 nan 8.210 nan 0.000 0.434 386 H N 4.757 123.516 119.070 -0.517 0.000 2.587 386 H HA 0.570 5.124 4.556 -0.004 0.000 0.325 386 H C -0.541 174.460 175.328 -0.545 0.000 1.012 386 H CA -0.415 55.264 56.048 -0.616 0.000 1.213 386 H CB 2.020 31.127 29.762 -1.091 0.000 1.431 386 H HN 0.746 nan 8.280 nan 0.000 0.492 387 S N 1.929 117.495 115.700 -0.223 0.000 2.790 387 S HA 0.279 4.747 4.470 -0.004 0.000 0.292 387 S C 0.143 174.676 174.600 -0.112 0.000 1.197 387 S CA -1.080 57.022 58.200 -0.162 0.000 0.851 387 S CB 1.947 65.050 63.200 -0.161 0.000 1.217 387 S HN 0.514 nan 8.310 nan 0.000 0.526 388 K N 1.085 121.410 120.400 -0.125 0.000 2.546 388 K HA 0.220 4.538 4.320 -0.004 0.000 0.198 388 K C 0.457 176.936 176.600 -0.202 0.000 1.028 388 K CA 0.065 56.261 56.287 -0.152 0.000 1.150 388 K CB 0.034 32.420 32.500 -0.190 0.000 0.876 388 K HN 0.497 nan 8.250 nan 0.000 0.508 389 S N 1.579 117.198 115.700 -0.136 0.000 2.563 389 S HA -0.019 4.449 4.470 -0.004 0.000 0.294 389 S C 0.793 175.275 174.600 -0.195 0.000 1.279 389 S CA -0.476 57.677 58.200 -0.080 0.000 1.069 389 S CB 0.193 63.405 63.200 0.020 0.000 0.828 389 S HN 0.325 nan 8.310 nan 0.000 0.497 390 I N 2.695 123.096 120.570 -0.283 0.000 3.914 390 I HA 0.549 4.717 4.170 -0.004 0.000 0.333 390 I C 0.791 176.710 176.117 -0.329 0.000 1.449 390 I CA -0.347 60.742 61.300 -0.351 0.000 1.135 390 I CB 0.460 38.075 38.000 -0.640 0.000 1.073 390 I HN 0.544 nan 8.210 nan 0.000 0.401 391 G N 0.588 109.100 108.800 -0.479 0.000 3.829 391 G HA2 0.419 4.377 3.960 -0.004 0.000 0.289 391 G HA3 0.419 4.377 3.960 -0.004 0.000 0.289 391 G C 0.551 175.147 174.900 -0.508 0.000 1.274 391 G CA 0.112 44.881 45.100 -0.552 0.000 0.698 391 G HN 0.175 nan 8.290 nan 0.000 0.488 392 V N -1.728 118.034 119.914 -0.254 0.000 2.343 392 V HA -0.179 3.939 4.120 -0.004 0.000 0.247 392 V C 2.042 178.000 176.094 -0.227 0.000 1.051 392 V CA 1.837 63.999 62.300 -0.231 0.000 1.036 392 V CB -0.898 30.788 31.823 -0.228 0.000 0.654 392 V HN 0.554 nan 8.190 nan 0.000 0.451 393 H N -0.141 118.866 119.070 -0.105 0.000 2.326 393 H HA -0.037 4.517 4.556 -0.003 0.000 0.301 393 H C 2.341 177.715 175.328 0.076 0.000 1.081 393 H CA 2.101 58.158 56.048 0.015 0.000 1.334 393 H CB -0.008 29.775 29.762 0.035 0.000 1.385 393 H HN 0.463 nan 8.280 nan 0.000 0.504 394 L N 0.975 122.220 121.223 0.037 0.000 2.013 394 L HA -0.218 4.120 4.340 -0.004 0.000 0.212 394 L C 2.136 179.044 176.870 0.064 0.000 1.073 394 L CA 1.861 56.687 54.840 -0.022 0.000 0.753 394 L CB -0.774 41.097 42.059 -0.313 0.000 0.890 394 L HN 0.274 nan 8.230 nan 0.000 0.432 395 H N -1.947 117.088 119.070 -0.058 0.000 2.428 395 H HA -0.114 4.440 4.556 -0.003 0.000 0.296 395 H C 2.068 177.339 175.328 -0.096 0.000 1.062 395 H CA 0.743 56.742 56.048 -0.082 0.000 1.350 395 H CB 0.116 29.800 29.762 -0.130 0.000 1.403 395 H HN 0.323 nan 8.280 nan 0.000 0.533 396 L N 0.555 121.767 121.223 -0.018 0.000 1.997 396 L HA -0.282 4.056 4.340 -0.004 0.000 0.216 396 L C 1.639 178.373 176.870 -0.227 0.000 1.074 396 L CA 1.788 56.508 54.840 -0.201 0.000 0.763 396 L CB -0.662 41.194 42.059 -0.337 0.000 0.890 396 L HN 0.243 nan 8.230 nan 0.000 0.434 397 Y N -1.654 118.644 120.300 -0.003 0.000 2.373 397 Y HA -0.104 4.444 4.550 -0.003 0.000 0.293 397 Y C 2.404 178.294 175.900 -0.016 0.000 1.129 397 Y CA 1.057 59.158 58.100 0.002 0.000 1.226 397 Y CB -0.353 38.115 38.460 0.012 0.000 1.000 397 Y HN 0.191 nan 8.280 nan 0.000 0.549 398 M N -0.446 119.217 119.600 0.104 0.000 2.319 398 M HA -0.071 4.406 4.480 -0.004 0.000 0.265 398 M C 1.809 178.078 176.300 -0.052 0.000 1.068 398 M CA 1.518 56.817 55.300 -0.002 0.000 1.118 398 M CB -0.103 32.516 32.600 0.032 0.000 1.395 398 M HN 0.423 nan 8.290 nan 0.000 0.435 399 I N -4.219 116.330 120.570 -0.036 0.000 4.187 399 I HA 0.323 4.490 4.170 -0.004 0.000 0.326 399 I C 2.165 178.267 176.117 -0.024 0.000 1.302 399 I CA 0.277 61.550 61.300 -0.045 0.000 1.196 399 I CB -0.305 37.650 38.000 -0.076 0.000 1.095 399 I HN -0.028 nan 8.210 nan 0.000 0.411 400 A N 2.757 125.550 122.820 -0.045 0.000 1.877 400 A HA 0.024 4.342 4.320 -0.004 0.000 0.216 400 A C 0.164 177.758 177.584 0.017 0.000 1.186 400 A CA 1.761 53.765 52.037 -0.054 0.000 0.620 400 A CB -1.940 16.982 19.000 -0.130 0.000 0.822 400 A HN 0.386 nan 8.150 nan 0.000 0.443 401 P HA -0.092 nan 4.420 nan 0.000 0.216 401 P C 1.645 179.014 177.300 0.115 0.000 1.150 401 P CA 1.741 64.926 63.100 0.142 0.000 0.837 401 P CB -0.338 31.565 31.700 0.338 0.000 0.786 402 G N -0.082 108.803 108.800 0.142 0.000 2.403 402 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.216 402 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.216 402 G C 1.435 176.359 174.900 0.040 0.000 1.154 402 G CA 0.945 46.105 45.100 0.100 0.000 0.784 402 G HN 0.358 nan 8.290 nan 0.000 0.538 403 V N -2.286 117.638 119.914 0.016 0.000 3.541 403 V HA 0.507 4.625 4.120 -0.004 0.000 0.267 403 V C 1.570 177.661 176.094 -0.004 0.000 1.213 403 V CA 0.650 62.950 62.300 -0.001 0.000 1.149 403 V CB -0.576 31.233 31.823 -0.023 0.000 0.822 403 V HN 1.157 nan 8.190 nan 0.000 0.462 404 G N 0.539 109.338 108.800 -0.000 0.000 2.204 404 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.244 404 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.244 404 G C -0.406 174.484 174.900 -0.016 0.000 1.062 404 G CA 0.340 45.437 45.100 -0.005 0.000 0.798 404 G HN 0.597 nan 8.290 nan 0.000 0.496 405 L N -0.448 120.759 121.223 -0.028 0.000 2.354 405 L HA 0.623 4.961 4.340 -0.004 0.000 0.269 405 L C 0.109 176.950 176.870 -0.049 0.000 1.005 405 L CA -1.324 53.488 54.840 -0.046 0.000 0.819 405 L CB 1.606 43.620 42.059 -0.075 0.000 1.311 405 L HN -0.027 nan 8.230 nan 0.000 0.423 406 E N 1.783 121.954 120.200 -0.048 0.000 2.349 406 E HA 0.175 4.523 4.350 -0.004 0.000 0.265 406 E C -1.804 174.740 176.600 -0.093 0.000 1.064 406 E CA -1.933 54.440 56.400 -0.044 0.000 0.886 406 E CB 0.948 30.636 29.700 -0.021 0.000 1.036 406 E HN 0.280 nan 8.360 nan 0.000 0.413 407 P HA -0.142 nan 4.420 nan 0.000 0.221 407 P C 0.589 177.804 177.300 -0.142 0.000 1.145 407 P CA 1.141 64.115 63.100 -0.209 0.000 0.795 407 P CB 0.202 31.785 31.700 -0.194 0.000 0.775 408 D N -1.085 119.270 120.400 -0.075 0.000 2.349 408 D HA -0.107 4.530 4.640 -0.004 0.000 0.224 408 D C 1.180 177.429 176.300 -0.086 0.000 1.029 408 D CA 0.634 54.597 54.000 -0.061 0.000 0.879 408 D CB -0.429 40.359 40.800 -0.020 0.000 0.906 408 D HN 0.273 nan 8.370 nan 0.000 0.528 409 Q N -0.347 119.387 119.800 -0.111 0.000 2.189 409 Q HA 0.243 4.581 4.340 -0.004 0.000 0.223 409 Q C -0.516 175.376 176.000 -0.180 0.000 0.828 409 Q CA -0.135 55.600 55.803 -0.113 0.000 0.967 409 Q CB 0.929 29.621 28.738 -0.076 0.000 1.139 409 Q HN 0.208 nan 8.270 nan 0.000 0.497 410 L N -1.402 119.680 121.223 -0.236 0.000 2.401 410 L HA 0.686 5.024 4.340 -0.004 0.000 0.266 410 L C -0.635 176.003 176.870 -0.388 0.000 0.991 410 L CA -1.210 53.446 54.840 -0.307 0.000 0.818 410 L CB 1.434 43.342 42.059 -0.252 0.000 1.321 410 L HN -0.372 nan 8.230 nan 0.000 0.413 411 V N 2.987 122.593 119.914 -0.514 0.000 2.577 411 V HA 0.591 4.709 4.120 -0.004 0.000 0.303 411 V C -0.674 175.172 176.094 -0.412 0.000 1.042 411 V CA -0.366 61.629 62.300 -0.508 0.000 0.872 411 V CB 1.889 33.257 31.823 -0.759 0.000 0.998 411 V HN 0.569 nan 8.190 nan 0.000 0.423 412 L N 5.290 126.307 121.223 -0.345 0.000 2.329 412 L HA 0.757 5.095 4.340 -0.004 0.000 0.279 412 L C -0.290 176.391 176.870 -0.316 0.000 1.014 412 L CA -0.194 54.454 54.840 -0.320 0.000 0.814 412 L CB 2.014 43.920 42.059 -0.255 0.000 1.257 412 L HN 0.435 nan 8.230 nan 0.000 0.424 413 V N 1.841 121.525 119.914 -0.384 0.000 2.656 413 V HA 0.781 4.899 4.120 -0.004 0.000 0.307 413 V C -0.186 175.785 176.094 -0.205 0.000 1.051 413 V CA -0.983 61.127 62.300 -0.318 0.000 0.893 413 V CB 1.901 33.372 31.823 -0.587 0.000 0.999 413 V HN 0.816 nan 8.190 nan 0.000 0.426 414 A N 3.674 126.461 122.820 -0.054 0.000 2.276 414 A HA 0.579 4.897 4.320 -0.004 0.000 0.300 414 A C 0.155 177.772 177.584 0.054 0.000 1.235 414 A CA -0.472 51.565 52.037 0.002 0.000 0.867 414 A CB -0.063 18.972 19.000 0.058 0.000 1.137 414 A HN 0.796 nan 8.150 nan 0.000 0.527 415 N N 2.177 120.878 118.700 0.003 0.000 2.444 415 N HA 0.270 5.008 4.740 -0.004 0.000 0.255 415 N C -2.626 172.870 175.510 -0.022 0.000 1.255 415 N CA -1.189 51.845 53.050 -0.027 0.000 0.933 415 N CB -0.015 38.499 38.487 0.046 0.000 1.143 415 N HN 0.346 nan 8.380 nan 0.000 0.453 416 P HA 0.021 nan 4.420 nan 0.000 0.265 416 P C -0.367 177.026 177.300 0.155 0.000 1.187 416 P CA 0.534 63.583 63.100 -0.084 0.000 0.766 416 P CB 0.367 31.792 31.700 -0.459 0.000 0.820 417 M N 0.092 119.888 119.600 0.327 0.000 2.531 417 M HA 0.645 5.123 4.480 -0.004 0.000 0.286 417 M C -0.010 176.511 176.300 0.367 0.000 1.232 417 M CA -0.734 54.782 55.300 0.359 0.000 0.877 417 M CB 2.214 34.879 32.600 0.108 0.000 1.726 417 M HN 0.273 nan 8.290 nan 0.000 0.463 418 G N 1.103 109.956 108.800 0.087 0.000 3.741 418 G HA2 0.554 4.512 3.960 -0.004 0.000 0.263 418 G HA3 0.554 4.512 3.960 -0.004 0.000 0.263 418 G C 0.419 175.298 174.900 -0.035 0.000 1.175 418 G CA 0.027 45.065 45.100 -0.103 0.000 1.642 418 G HN 1.451 nan 8.290 nan 0.000 0.644 419 G N -0.515 108.278 108.800 -0.012 0.000 2.719 419 G HA2 0.188 4.146 3.960 -0.004 0.000 0.686 419 G HA3 0.188 4.146 3.960 -0.004 0.000 0.686 419 G C 0.344 175.156 174.900 -0.146 0.000 1.201 419 G CA 0.247 45.243 45.100 -0.173 0.000 0.768 419 G HN 1.362 nan 8.290 nan 0.000 0.629 420 T N -1.548 112.770 114.554 -0.393 0.000 3.236 420 T HA 0.365 4.713 4.350 -0.004 0.000 0.265 420 T C 1.398 176.106 174.700 0.013 0.000 0.912 420 T CA 1.170 63.217 62.100 -0.088 0.000 0.946 420 T CB -0.057 68.597 68.868 -0.356 0.000 1.241 420 T HN 1.977 nan 8.240 nan 0.000 0.513 421 F N 2.011 122.009 119.950 0.080 0.000 3.084 421 F HA -0.053 4.472 4.527 -0.004 0.000 0.286 421 F C 1.586 177.390 175.800 0.006 0.000 0.855 421 F CA 1.042 59.008 58.000 -0.057 0.000 1.091 421 F CB -2.068 36.833 39.000 -0.166 0.000 1.177 421 F HN 0.855 nan 8.300 nan 0.000 0.542 422 G N -1.251 107.620 108.800 0.119 0.000 2.428 422 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.199 422 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.199 422 G C 0.588 175.488 174.900 -0.000 0.000 1.005 422 G CA 0.077 45.260 45.100 0.139 0.000 0.671 422 G HN 0.865 nan 8.290 nan 0.000 0.485 423 Y N 1.618 121.636 120.300 -0.470 0.000 2.333 423 Y HA 0.328 4.876 4.550 -0.004 0.000 0.290 423 Y C 1.908 177.680 175.900 -0.214 0.000 1.144 423 Y CA 1.623 59.331 58.100 -0.653 0.000 1.228 423 Y CB 0.039 37.767 38.460 -1.219 0.000 0.985 423 Y HN 0.101 nan 8.280 nan 0.000 0.542 424 K N 0.358 120.342 120.400 -0.693 0.000 2.476 424 K HA 0.036 4.354 4.320 -0.004 0.000 0.196 424 K C 0.961 177.520 176.600 -0.068 0.000 1.025 424 K CA -0.024 55.964 56.287 -0.499 0.000 1.138 424 K CB -0.757 31.317 32.500 -0.709 0.000 0.860 424 K HN 0.453 nan 8.250 nan 0.000 0.515 425 F N 1.082 120.982 119.950 -0.084 0.000 2.502 425 F HA -0.019 4.506 4.527 -0.003 0.000 0.298 425 F C 0.522 176.509 175.800 0.311 0.000 1.111 425 F CA 0.447 58.459 58.000 0.020 0.000 1.445 425 F CB 0.461 39.398 39.000 -0.104 0.000 1.081 425 F HN -0.250 nan 8.300 nan 0.000 0.558 426 S N 1.045 116.954 115.700 0.349 0.000 2.578 426 S HA 0.327 4.794 4.470 -0.004 0.000 0.283 426 S C -2.397 172.122 174.600 -0.134 0.000 1.195 426 S CA -1.304 57.079 58.200 0.305 0.000 1.050 426 S CB 1.202 64.698 63.200 0.493 0.000 1.012 426 S HN -0.170 nan 8.310 nan 0.000 0.511 427 P HA 0.114 nan 4.420 nan 0.000 0.266 427 P C 0.467 177.720 177.300 -0.077 0.000 1.195 427 P CA 0.034 62.860 63.100 -0.457 0.000 0.768 427 P CB 0.595 32.069 31.700 -0.376 0.000 0.838 428 T N -1.862 112.647 114.554 -0.076 0.000 3.393 428 T HA 0.029 4.376 4.350 -0.004 0.000 0.231 428 T C 1.328 176.041 174.700 0.022 0.000 0.983 428 T CA 0.679 62.810 62.100 0.053 0.000 1.272 428 T CB -0.643 68.263 68.868 0.063 0.000 1.214 428 T HN 0.315 nan 8.240 nan 0.000 0.368 429 S N 0.890 116.580 115.700 -0.017 0.000 2.524 429 S HA 0.267 4.735 4.470 -0.004 0.000 0.215 429 S C 1.438 176.033 174.600 -0.009 0.000 0.986 429 S CA -0.120 58.113 58.200 0.054 0.000 0.911 429 S CB 0.036 63.250 63.200 0.023 0.000 0.805 429 S HN 0.383 nan 8.310 nan 0.000 0.501 430 E N 2.943 123.096 120.200 -0.079 0.000 2.051 430 E HA 0.079 4.426 4.350 -0.004 0.000 0.192 430 E C 2.228 178.787 176.600 -0.068 0.000 0.991 430 E CA 1.409 57.752 56.400 -0.094 0.000 0.799 430 E CB -0.609 29.009 29.700 -0.137 0.000 0.748 430 E HN 0.645 nan 8.360 nan 0.000 0.449 431 A N 0.514 123.294 122.820 -0.067 0.000 1.969 431 A HA -0.104 4.214 4.320 -0.004 0.000 0.218 431 A C 2.162 179.740 177.584 -0.009 0.000 1.169 431 A CA 0.909 52.918 52.037 -0.046 0.000 0.635 431 A CB -0.611 18.355 19.000 -0.057 0.000 0.810 431 A HN 0.167 nan 8.150 nan 0.000 0.445 432 L N 0.030 121.264 121.223 0.020 0.000 1.989 432 L HA -0.208 4.130 4.340 -0.004 0.000 0.211 432 L C 2.728 179.627 176.870 0.048 0.000 1.071 432 L CA 1.837 56.711 54.840 0.056 0.000 0.749 432 L CB -0.842 41.284 42.059 0.111 0.000 0.890 432 L HN 0.448 nan 8.230 nan 0.000 0.431 433 V N -2.738 117.200 119.914 0.040 0.000 2.427 433 V HA -0.144 3.974 4.120 -0.004 0.000 0.248 433 V C 2.577 178.683 176.094 0.020 0.000 1.051 433 V CA 1.441 63.765 62.300 0.040 0.000 1.048 433 V CB -1.257 30.588 31.823 0.038 0.000 0.666 433 V HN 0.326 nan 8.190 nan 0.000 0.456 434 A N 0.529 123.343 122.820 -0.010 0.000 1.902 434 A HA -0.086 4.232 4.320 -0.004 0.000 0.217 434 A C 2.396 179.978 177.584 -0.003 0.000 1.181 434 A CA 2.184 54.207 52.037 -0.024 0.000 0.623 434 A CB -0.922 18.046 19.000 -0.055 0.000 0.818 434 A HN 0.447 nan 8.150 nan 0.000 0.443 435 V N -0.227 119.691 119.914 0.007 0.000 2.343 435 V HA -0.252 3.866 4.120 -0.004 0.000 0.247 435 V C 3.016 179.126 176.094 0.027 0.000 1.051 435 V CA 1.981 64.291 62.300 0.016 0.000 1.036 435 V CB -1.111 30.726 31.823 0.024 0.000 0.654 435 V HN 0.625 nan 8.190 nan 0.000 0.451 436 A N -0.245 122.596 122.820 0.035 0.000 1.897 436 A HA -0.001 4.317 4.320 -0.004 0.000 0.215 436 A C 2.413 180.019 177.584 0.037 0.000 1.181 436 A CA 1.763 53.825 52.037 0.041 0.000 0.620 436 A CB -0.690 18.339 19.000 0.049 0.000 0.821 436 A HN 0.539 nan 8.150 nan 0.000 0.443 437 A N -0.401 122.443 122.820 0.040 0.000 1.902 437 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 437 A C 2.256 179.866 177.584 0.043 0.000 1.181 437 A CA 1.832 53.899 52.037 0.050 0.000 0.623 437 A CB -0.555 18.483 19.000 0.063 0.000 0.818 437 A HN 0.519 nan 8.150 nan 0.000 0.443 438 M N -0.529 119.088 119.600 0.029 0.000 2.086 438 M HA -0.159 4.319 4.480 -0.004 0.000 0.261 438 M C 2.522 178.842 176.300 0.033 0.000 1.067 438 M CA 1.610 56.925 55.300 0.025 0.000 1.116 438 M CB -0.382 32.225 32.600 0.011 0.000 1.348 438 M HN 0.475 nan 8.290 nan 0.000 0.407 439 A N -0.015 122.826 122.820 0.035 0.000 1.930 439 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 439 A C 2.241 179.863 177.584 0.063 0.000 1.175 439 A CA 2.063 54.126 52.037 0.043 0.000 0.627 439 A CB -1.087 17.939 19.000 0.043 0.000 0.815 439 A HN 0.596 nan 8.150 nan 0.000 0.443 440 T N -4.931 109.661 114.554 0.063 0.000 3.051 440 T HA 0.376 4.724 4.350 -0.004 0.000 0.255 440 T C 1.588 176.323 174.700 0.057 0.000 1.085 440 T CA 1.176 63.323 62.100 0.079 0.000 1.109 440 T CB 0.016 68.880 68.868 -0.008 0.000 0.921 440 T HN 1.673 nan 8.240 nan 0.000 0.488 441 G N 1.924 110.753 108.800 0.048 0.000 2.184 441 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.264 441 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.264 441 G C 0.252 175.182 174.900 0.050 0.000 0.975 441 G CA 0.161 45.293 45.100 0.053 0.000 0.642 441 G HN 0.692 nan 8.290 nan 0.000 0.536 442 R N 0.180 120.694 120.500 0.024 0.000 2.758 442 R HA 0.518 4.856 4.340 -0.004 0.000 0.265 442 R C -2.812 173.517 176.300 0.048 0.000 1.016 442 R CA -2.047 54.056 56.100 0.006 0.000 1.040 442 R CB 0.691 30.943 30.300 -0.079 0.000 1.152 442 R HN 0.044 nan 8.270 nan 0.000 0.503 443 P HA 0.041 nan 4.420 nan 0.000 0.271 443 P C -0.656 176.670 177.300 0.044 0.000 1.216 443 P CA -0.247 62.921 63.100 0.112 0.000 0.776 443 P CB 0.729 32.452 31.700 0.038 0.000 0.881 444 V N 0.085 120.062 119.914 0.105 0.000 2.925 444 V HA 0.672 4.789 4.120 -0.004 0.000 0.311 444 V C -1.164 175.022 176.094 0.152 0.000 1.104 444 V CA -0.553 61.781 62.300 0.057 0.000 0.954 444 V CB 2.375 34.232 31.823 0.056 0.000 1.022 444 V HN 0.633 nan 8.190 nan 0.000 0.427 445 H N 3.955 123.010 119.070 -0.024 0.000 2.782 445 H HA 0.709 5.262 4.556 -0.004 0.000 0.347 445 H C -2.233 173.175 175.328 0.135 0.000 1.038 445 H CA -0.606 55.485 56.048 0.072 0.000 1.255 445 H CB 2.162 31.875 29.762 -0.082 0.000 1.623 445 H HN 0.817 nan 8.280 nan 0.000 0.525 446 L N 5.765 126.947 121.223 -0.068 0.000 2.372 446 L HA 0.475 4.813 4.340 -0.004 0.000 0.274 446 L C -0.907 176.032 176.870 0.115 0.000 0.988 446 L CA -0.449 54.466 54.840 0.124 0.000 0.833 446 L CB 1.267 43.424 42.059 0.164 0.000 1.236 446 L HN 0.637 nan 8.230 nan 0.000 0.410 447 R N 3.963 124.635 120.500 0.286 0.000 2.343 447 R HA 0.428 4.766 4.340 -0.004 0.000 0.320 447 R C -1.351 175.191 176.300 0.403 0.000 0.956 447 R CA -0.636 55.651 56.100 0.312 0.000 0.836 447 R CB 0.814 31.327 30.300 0.355 0.000 1.151 447 R HN 0.520 nan 8.270 nan 0.000 0.450 448 Y N 2.746 123.110 120.300 0.107 0.000 2.346 448 Y HA 0.063 4.611 4.550 -0.003 0.000 0.330 448 Y C 0.825 176.782 175.900 0.095 0.000 1.178 448 Y CA -1.073 57.084 58.100 0.096 0.000 1.331 448 Y CB 0.488 38.980 38.460 0.054 0.000 1.253 448 Y HN 0.680 nan 8.280 nan 0.000 0.529 449 N N 0.397 119.238 118.700 0.234 0.000 2.405 449 N HA 0.004 4.742 4.740 -0.004 0.000 0.269 449 N C 0.459 176.084 175.510 0.191 0.000 1.249 449 N CA -0.356 52.819 53.050 0.209 0.000 0.974 449 N CB 0.024 38.616 38.487 0.174 0.000 1.204 449 N HN 0.591 nan 8.380 nan 0.000 0.565 450 Y N -0.890 119.487 120.300 0.128 0.000 2.373 450 Y HA -0.083 4.464 4.550 -0.004 0.000 0.293 450 Y C 1.948 177.926 175.900 0.130 0.000 1.129 450 Y CA 1.405 59.572 58.100 0.112 0.000 1.226 450 Y CB 0.079 38.593 38.460 0.089 0.000 1.000 450 Y HN 0.511 nan 8.280 nan 0.000 0.549 451 Q N -0.028 119.905 119.800 0.221 0.000 2.079 451 Q HA -0.202 4.136 4.340 -0.004 0.000 0.200 451 Q C 2.138 178.226 176.000 0.148 0.000 0.974 451 Q CA 1.868 57.792 55.803 0.203 0.000 0.840 451 Q CB -0.285 28.574 28.738 0.201 0.000 0.898 451 Q HN 0.548 nan 8.270 nan 0.000 0.430 452 Q N -0.343 119.528 119.800 0.117 0.000 2.079 452 Q HA -0.230 4.108 4.340 -0.004 0.000 0.200 452 Q C 2.075 178.166 176.000 0.151 0.000 0.974 452 Q CA 1.377 57.247 55.803 0.111 0.000 0.840 452 Q CB -0.121 28.599 28.738 -0.030 0.000 0.898 452 Q HN 0.274 nan 8.270 nan 0.000 0.430 453 Q N 0.608 120.423 119.800 0.025 0.000 2.135 453 Q HA -0.214 4.124 4.340 -0.004 0.000 0.204 453 Q C 1.911 177.728 176.000 -0.305 0.000 0.981 453 Q CA 1.662 57.332 55.803 -0.221 0.000 0.856 453 Q CB 0.058 28.402 28.738 -0.655 0.000 0.902 453 Q HN 0.298 nan 8.270 nan 0.000 0.425 454 Q N -0.380 119.278 119.800 -0.237 0.000 2.062 454 Q HA -0.063 4.275 4.340 -0.004 0.000 0.196 454 Q C 2.069 177.816 176.000 -0.422 0.000 0.967 454 Q CA 1.499 57.150 55.803 -0.255 0.000 0.832 454 Q CB -0.039 28.739 28.738 0.066 0.000 0.899 454 Q HN 0.611 nan 8.270 nan 0.000 0.442 455 Q N -1.144 118.631 119.800 -0.043 0.000 2.331 455 Q HA -0.032 4.306 4.340 -0.004 0.000 0.203 455 Q C 0.381 176.547 176.000 0.276 0.000 0.944 455 Q CA 0.586 56.474 55.803 0.141 0.000 0.892 455 Q CB 0.353 29.354 28.738 0.439 0.000 0.983 455 Q HN 0.320 nan 8.270 nan 0.000 0.482 456 Y N 0.975 121.332 120.300 0.096 0.000 2.666 456 Y HA 0.175 4.723 4.550 -0.003 0.000 0.264 456 Y C -0.482 175.622 175.900 0.340 0.000 1.054 456 Y CA -0.645 57.612 58.100 0.263 0.000 1.121 456 Y CB 0.780 39.349 38.460 0.181 0.000 1.190 456 Y HN -0.065 nan 8.280 nan 0.000 0.587 457 T N -2.576 111.956 114.554 -0.036 0.000 2.930 457 T HA 0.737 5.085 4.350 -0.004 0.000 0.290 457 T C 0.619 174.904 174.700 -0.692 0.000 1.052 457 T CA -0.498 61.420 62.100 -0.303 0.000 1.017 457 T CB 1.514 70.132 68.868 -0.416 0.000 1.137 457 T HN 0.292 nan 8.240 nan 0.000 0.511 458 G N 0.788 108.857 108.800 -1.217 0.000 2.667 458 G HA2 0.537 4.495 3.960 -0.004 0.000 0.250 458 G HA3 0.537 4.495 3.960 -0.004 0.000 0.250 458 G C -0.618 174.071 174.900 -0.352 0.000 1.212 458 G CA -0.546 43.807 45.100 -1.244 0.000 0.874 458 G HN 0.711 nan 8.290 nan 0.000 0.561 459 K N -0.550 119.743 120.400 -0.178 0.000 2.444 459 K HA 0.313 4.630 4.320 -0.004 0.000 0.252 459 K C -0.143 176.520 176.600 0.104 0.000 0.993 459 K CA -1.057 55.257 56.287 0.045 0.000 0.847 459 K CB 2.183 34.675 32.500 -0.014 0.000 1.340 459 K HN 0.626 nan 8.250 nan 0.000 0.446 460 R N 0.961 121.522 120.500 0.101 0.000 2.504 460 R HA 0.039 4.376 4.340 -0.004 0.000 0.291 460 R C -0.559 175.758 176.300 0.028 0.000 0.974 460 R CA 0.470 56.598 56.100 0.047 0.000 1.077 460 R CB 0.243 30.419 30.300 -0.207 0.000 0.926 460 R HN 0.438 nan 8.270 nan 0.000 0.407 461 S N 7.079 122.853 115.700 0.123 0.000 2.505 461 S HA 0.187 4.655 4.470 -0.004 0.000 0.276 461 S C -2.230 172.494 174.600 0.207 0.000 1.274 461 S CA -1.025 57.298 58.200 0.205 0.000 1.053 461 S CB 1.285 64.725 63.200 0.401 0.000 0.919 461 S HN 0.565 nan 8.310 nan 0.000 0.490 462 P HA 0.134 nan 4.420 nan 0.000 0.268 462 P C -1.092 176.436 177.300 0.381 0.000 1.205 462 P CA -0.158 62.986 63.100 0.073 0.000 0.771 462 P CB 0.319 32.103 31.700 0.141 0.000 0.858 463 W N 1.911 123.131 121.300 -0.135 0.000 2.600 463 W HA 0.302 4.960 4.660 -0.004 0.000 0.325 463 W C -0.028 176.571 176.519 0.133 0.000 1.034 463 W CA -0.496 56.880 57.345 0.052 0.000 1.226 463 W CB 0.691 30.206 29.460 0.092 0.000 1.379 463 W HN 0.232 nan 8.180 nan 0.000 0.466 464 E N 3.995 124.466 120.200 0.453 0.000 2.200 464 E HA 0.461 4.809 4.350 -0.004 0.000 0.283 464 E C -0.424 176.408 176.600 0.387 0.000 1.015 464 E CA -0.353 56.306 56.400 0.431 0.000 0.819 464 E CB 1.414 31.302 29.700 0.314 0.000 1.081 464 E HN 0.405 nan 8.360 nan 0.000 0.397 465 M N 2.566 122.412 119.600 0.411 0.000 2.457 465 M HA 0.301 4.779 4.480 -0.004 0.000 0.300 465 M C -0.301 176.206 176.300 0.345 0.000 1.141 465 M CA -0.598 54.956 55.300 0.424 0.000 0.901 465 M CB 2.430 35.329 32.600 0.498 0.000 1.687 465 M HN 0.201 nan 8.290 nan 0.000 0.449 466 N N 2.365 121.233 118.700 0.280 0.000 2.448 466 N HA 0.612 5.350 4.740 -0.004 0.000 0.279 466 N C -2.248 173.382 175.510 0.201 0.000 1.025 466 N CA -0.189 52.974 53.050 0.188 0.000 0.898 466 N CB 1.785 40.325 38.487 0.089 0.000 1.303 466 N HN 0.465 nan 8.380 nan 0.000 0.495 467 V N 3.004 123.044 119.914 0.209 0.000 2.769 467 V HA 0.542 4.660 4.120 -0.004 0.000 0.312 467 V C -0.529 175.562 176.094 -0.005 0.000 1.061 467 V CA -0.712 61.635 62.300 0.079 0.000 0.931 467 V CB 2.122 33.941 31.823 -0.007 0.000 1.010 467 V HN 0.569 nan 8.190 nan 0.000 0.433 468 K N 3.460 123.840 120.400 -0.034 0.000 2.422 468 K HA 0.707 5.025 4.320 -0.004 0.000 0.251 468 K C -1.621 175.138 176.600 0.265 0.000 0.933 468 K CA -0.465 55.877 56.287 0.093 0.000 0.798 468 K CB 2.677 35.252 32.500 0.125 0.000 1.238 468 K HN 0.463 nan 8.250 nan 0.000 0.428 469 F N 0.705 120.865 119.950 0.350 0.000 2.522 469 F HA 0.646 5.171 4.527 -0.004 0.000 0.324 469 F C -0.037 175.625 175.800 -0.230 0.000 1.077 469 F CA -1.235 56.841 58.000 0.126 0.000 0.944 469 F CB 2.191 41.200 39.000 0.015 0.000 1.175 469 F HN 0.533 nan 8.300 nan 0.000 0.468 470 A N 1.860 124.425 122.820 -0.424 0.000 2.342 470 A HA 0.943 5.261 4.320 -0.004 0.000 0.323 470 A C -1.199 176.214 177.584 -0.285 0.000 1.125 470 A CA -0.445 51.227 52.037 -0.608 0.000 0.785 470 A CB 1.318 19.604 19.000 -1.191 0.000 1.221 470 A HN 0.963 nan 8.150 nan 0.000 0.463 471 A N 1.909 124.611 122.820 -0.196 0.000 2.594 471 A HA 0.741 5.059 4.320 -0.004 0.000 0.291 471 A C -0.574 176.946 177.584 -0.107 0.000 1.105 471 A CA -0.742 51.207 52.037 -0.147 0.000 0.694 471 A CB 1.066 19.982 19.000 -0.141 0.000 1.291 471 A HN 0.738 nan 8.150 nan 0.000 0.410 472 K N 0.332 120.677 120.400 -0.092 0.000 2.090 472 K HA 0.232 4.550 4.320 -0.004 0.000 0.250 472 K C 0.895 177.463 176.600 -0.053 0.000 1.004 472 K CA -0.370 55.879 56.287 -0.064 0.000 0.919 472 K CB 1.117 33.583 32.500 -0.056 0.000 1.045 472 K HN 0.746 nan 8.250 nan 0.000 0.471 473 K N 1.318 121.696 120.400 -0.037 0.000 2.152 473 K HA -0.194 4.124 4.320 -0.004 0.000 0.206 473 K C 1.020 177.603 176.600 -0.029 0.000 1.048 473 K CA 2.242 58.512 56.287 -0.028 0.000 0.933 473 K CB -0.003 32.486 32.500 -0.018 0.000 0.721 473 K HN 0.630 nan 8.250 nan 0.000 0.447 474 D N -1.125 119.255 120.400 -0.033 0.000 2.336 474 D HA 0.014 4.652 4.640 -0.004 0.000 0.229 474 D C 1.047 177.322 176.300 -0.043 0.000 1.061 474 D CA 0.839 54.821 54.000 -0.030 0.000 0.875 474 D CB 0.095 40.880 40.800 -0.026 0.000 0.904 474 D HN 0.434 nan 8.370 nan 0.000 0.525 475 G N -0.444 108.320 108.800 -0.060 0.000 2.176 475 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.253 475 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.253 475 G C 0.398 175.225 174.900 -0.122 0.000 0.979 475 G CA 0.272 45.319 45.100 -0.090 0.000 0.641 475 G HN 0.447 nan 8.290 nan 0.000 0.530 476 T N 2.233 116.727 114.554 -0.100 0.000 2.829 476 T HA 0.397 4.745 4.350 -0.004 0.000 0.293 476 T C 1.038 175.653 174.700 -0.142 0.000 0.970 476 T CA 0.030 62.063 62.100 -0.111 0.000 1.168 476 T CB 0.776 69.598 68.868 -0.078 0.000 0.911 476 T HN 0.367 nan 8.240 nan 0.000 0.535 477 L N 4.382 125.491 121.223 -0.190 0.000 2.499 477 L HA 0.122 4.459 4.340 -0.004 0.000 0.273 477 L C 1.303 178.092 176.870 -0.134 0.000 1.195 477 L CA -0.036 54.670 54.840 -0.223 0.000 0.882 477 L CB 0.360 42.223 42.059 -0.326 0.000 1.133 477 L HN 0.686 nan 8.230 nan 0.000 0.483 478 L N 3.245 124.392 121.223 -0.128 0.000 2.467 478 L HA 0.451 4.788 4.340 -0.004 0.000 0.213 478 L C 0.547 177.393 176.870 -0.040 0.000 1.053 478 L CA 0.192 54.981 54.840 -0.084 0.000 0.847 478 L CB 0.212 42.205 42.059 -0.110 0.000 1.075 478 L HN 0.740 nan 8.230 nan 0.000 0.479 479 A N -0.047 122.746 122.820 -0.045 0.000 2.608 479 A HA 0.681 4.999 4.320 -0.004 0.000 0.292 479 A C -1.516 176.232 177.584 0.274 0.000 1.066 479 A CA -0.369 51.733 52.037 0.108 0.000 0.676 479 A CB 1.793 20.886 19.000 0.154 0.000 1.277 479 A HN -0.015 nan 8.150 nan 0.000 0.413 480 M N 0.827 120.680 119.600 0.420 0.000 2.446 480 M HA 0.598 5.076 4.480 -0.004 0.000 0.294 480 M C -1.495 175.048 176.300 0.406 0.000 1.158 480 M CA -0.136 55.481 55.300 0.528 0.000 0.899 480 M CB 2.125 35.011 32.600 0.477 0.000 1.687 480 M HN 0.800 nan 8.290 nan 0.000 0.455 481 E N 1.616 121.997 120.200 0.302 0.000 2.256 481 E HA 0.676 5.024 4.350 -0.004 0.000 0.267 481 E C -1.463 175.213 176.600 0.127 0.000 0.892 481 E CA -0.750 55.714 56.400 0.107 0.000 0.775 481 E CB 2.495 32.109 29.700 -0.143 0.000 1.207 481 E HN 0.722 nan 8.360 nan 0.000 0.420 482 S N 1.676 117.484 115.700 0.179 0.000 2.541 482 S HA 0.543 5.011 4.470 -0.004 0.000 0.271 482 S C -1.399 173.422 174.600 0.369 0.000 1.133 482 S CA -1.073 57.294 58.200 0.277 0.000 0.876 482 S CB 2.028 65.421 63.200 0.322 0.000 1.105 482 S HN 0.386 nan 8.310 nan 0.000 0.470 483 D N 1.169 121.806 120.400 0.396 0.000 2.964 483 D HA 0.520 5.157 4.640 -0.004 0.000 0.234 483 D C -1.462 175.108 176.300 0.449 0.000 1.223 483 D CA -0.206 53.962 54.000 0.281 0.000 0.889 483 D CB 1.992 42.849 40.800 0.095 0.000 1.609 483 D HN 0.785 nan 8.370 nan 0.000 0.523 484 W N 1.537 122.811 121.300 -0.044 0.000 3.127 484 W HA 0.640 5.297 4.660 -0.004 0.000 0.330 484 W C -2.111 174.293 176.519 -0.192 0.000 1.187 484 W CA -1.206 56.090 57.345 -0.082 0.000 1.198 484 W CB 0.959 30.341 29.460 -0.130 0.000 1.408 484 W HN 0.159 nan 8.180 nan 0.000 0.529 485 L N 3.985 125.196 121.223 -0.020 0.000 2.343 485 L HA 0.687 5.025 4.340 -0.004 0.000 0.278 485 L C -1.361 175.442 176.870 -0.112 0.000 0.996 485 L CA -0.938 53.829 54.840 -0.121 0.000 0.831 485 L CB 1.763 43.806 42.059 -0.026 0.000 1.232 485 L HN 0.470 nan 8.230 nan 0.000 0.413 486 V N 4.226 123.999 119.914 -0.236 0.000 2.333 486 V HA 0.304 4.422 4.120 -0.004 0.000 0.274 486 V C -0.385 175.738 176.094 0.048 0.000 1.028 486 V CA -0.617 61.577 62.300 -0.176 0.000 0.851 486 V CB 1.245 32.881 31.823 -0.312 0.000 1.000 486 V HN 0.739 nan 8.190 nan 0.000 0.456 487 D N 3.390 123.898 120.400 0.180 0.000 2.365 487 D HA 0.057 4.695 4.640 -0.004 0.000 0.237 487 D C 0.623 177.092 176.300 0.282 0.000 1.190 487 D CA 0.109 54.235 54.000 0.209 0.000 0.867 487 D CB 0.403 41.336 40.800 0.221 0.000 1.050 487 D HN 0.633 nan 8.370 nan 0.000 0.491 488 H N 3.360 122.552 119.070 0.202 0.000 2.520 488 H HA 0.265 4.818 4.556 -0.004 0.000 0.284 488 H C 0.987 176.502 175.328 0.311 0.000 1.037 488 H CA 0.532 56.746 56.048 0.277 0.000 1.168 488 H CB 0.197 30.149 29.762 0.316 0.000 1.497 488 H HN 0.715 nan 8.280 nan 0.000 0.547 489 G N 1.755 110.714 108.800 0.264 0.000 2.692 489 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.248 489 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.248 489 G C -1.672 173.350 174.900 0.203 0.000 1.340 489 G CA -0.020 45.221 45.100 0.235 0.000 0.896 489 G HN 0.286 nan 8.290 nan 0.000 0.570 490 P HA 0.148 nan 4.420 nan 0.000 0.240 490 P C -0.295 176.952 177.300 -0.089 0.000 1.190 490 P CA 0.933 63.933 63.100 -0.166 0.000 0.781 490 P CB 0.248 31.652 31.700 -0.492 0.000 0.931 491 Y N 0.552 120.994 120.300 0.236 0.000 2.335 491 Y HA 0.232 4.779 4.550 -0.004 0.000 0.338 491 Y C 1.822 177.873 175.900 0.252 0.000 0.977 491 Y CA -1.451 56.682 58.100 0.056 0.000 1.114 491 Y CB 1.207 39.536 38.460 -0.218 0.000 1.182 491 Y HN -0.126 nan 8.280 nan 0.000 0.463 492 S N 0.355 116.135 115.700 0.134 0.000 2.522 492 S HA -0.067 4.400 4.470 -0.004 0.000 0.227 492 S C 0.235 174.814 174.600 -0.035 0.000 0.986 492 S CA -0.126 58.056 58.200 -0.030 0.000 0.929 492 S CB -0.709 62.218 63.200 -0.455 0.000 0.769 492 S HN 0.736 nan 8.310 nan 0.000 0.529 493 E N 1.487 121.681 120.200 -0.010 0.000 2.694 493 E HA -0.065 4.283 4.350 -0.004 0.000 0.250 493 E C -0.560 175.931 176.600 -0.182 0.000 0.963 493 E CA 0.095 56.276 56.400 -0.364 0.000 0.949 493 E CB -0.740 28.741 29.700 -0.365 0.000 0.911 493 E HN 0.545 nan 8.360 nan 0.000 0.500 494 F N 1.282 121.323 119.950 0.151 0.000 2.914 494 F HA -0.257 4.268 4.527 -0.004 0.000 0.304 494 F C 1.638 177.473 175.800 0.058 0.000 0.712 494 F CA 0.447 58.561 58.000 0.190 0.000 1.211 494 F CB -1.678 37.550 39.000 0.380 0.000 1.515 494 F HN 0.708 nan 8.300 nan 0.000 0.350 495 G N 0.814 109.466 108.800 -0.245 0.000 2.394 495 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.215 495 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.215 495 G C 1.256 175.962 174.900 -0.324 0.000 1.165 495 G CA 1.119 45.854 45.100 -0.609 0.000 0.784 495 G HN 0.522 nan 8.290 nan 0.000 0.535 496 D N 0.963 121.046 120.400 -0.528 0.000 2.117 496 D HA -0.104 4.534 4.640 -0.004 0.000 0.198 496 D C 2.258 178.019 176.300 -0.898 0.000 0.982 496 D CA 0.593 53.893 54.000 -1.167 0.000 0.828 496 D CB -0.806 38.748 40.800 -2.077 0.000 0.967 496 D HN 0.247 nan 8.370 nan 0.000 0.464 497 L N -0.130 120.719 121.223 -0.623 0.000 2.042 497 L HA -0.041 4.297 4.340 -0.004 0.000 0.210 497 L C 2.190 179.160 176.870 0.166 0.000 1.076 497 L CA 1.314 56.156 54.840 0.004 0.000 0.749 497 L CB -0.885 41.404 42.059 0.384 0.000 0.893 497 L HN 0.169 nan 8.230 nan 0.000 0.432 498 L N -1.148 120.143 121.223 0.113 0.000 2.131 498 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 498 L C 2.222 179.234 176.870 0.237 0.000 1.092 498 L CA 2.313 57.120 54.840 -0.055 0.000 0.759 498 L CB -1.009 41.085 42.059 0.057 0.000 0.903 498 L HN 0.323 nan 8.230 nan 0.000 0.435 499 T N -0.243 114.420 114.554 0.180 0.000 2.821 499 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 499 T C 1.776 176.784 174.700 0.513 0.000 1.046 499 T CA 1.467 63.726 62.100 0.264 0.000 1.139 499 T CB -0.372 68.591 68.868 0.159 0.000 0.871 499 T HN 0.350 nan 8.240 nan 0.000 0.454 500 L N 1.517 123.014 121.223 0.458 0.000 2.131 500 L HA -0.024 4.314 4.340 -0.004 0.000 0.210 500 L C 2.291 179.443 176.870 0.470 0.000 1.092 500 L CA 1.611 56.759 54.840 0.513 0.000 0.759 500 L CB -0.451 41.937 42.059 0.548 0.000 0.903 500 L HN -0.032 nan 8.230 nan 0.000 0.435 501 R N 0.104 120.878 120.500 0.457 0.000 2.159 501 R HA -0.084 4.254 4.340 -0.004 0.000 0.237 501 R C 2.154 178.738 176.300 0.472 0.000 1.131 501 R CA 1.134 57.541 56.100 0.511 0.000 0.982 501 R CB -1.349 29.214 30.300 0.439 0.000 0.868 501 R HN 0.602 nan 8.270 nan 0.000 0.453 502 G N 0.400 109.454 108.800 0.423 0.000 2.422 502 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.218 502 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.218 502 G C 1.548 176.237 174.900 -0.352 0.000 1.140 502 G CA 0.719 45.695 45.100 -0.207 0.000 0.775 502 G HN 0.410 nan 8.290 nan 0.000 0.545 503 A N 0.300 123.221 122.820 0.167 0.000 1.969 503 A HA 0.015 4.333 4.320 -0.004 0.000 0.218 503 A C 2.293 179.909 177.584 0.053 0.000 1.169 503 A CA 1.701 53.867 52.037 0.216 0.000 0.635 503 A CB -0.223 19.006 19.000 0.381 0.000 0.810 503 A HN 0.444 nan 8.150 nan 0.000 0.445 504 Q N -2.199 117.599 119.800 -0.002 0.000 2.212 504 Q HA 0.110 4.448 4.340 -0.004 0.000 0.199 504 Q C 0.946 176.590 176.000 -0.594 0.000 0.950 504 Q CA 1.155 56.761 55.803 -0.327 0.000 0.863 504 Q CB 0.014 28.482 28.738 -0.450 0.000 0.944 504 Q HN 0.762 nan 8.270 nan 0.000 0.465 505 F N -0.608 119.412 119.950 0.118 0.000 2.752 505 F HA 0.279 4.804 4.527 -0.004 0.000 0.310 505 F C 0.467 176.284 175.800 0.029 0.000 1.097 505 F CA -0.529 57.529 58.000 0.096 0.000 1.238 505 F CB 0.891 39.972 39.000 0.136 0.000 1.061 505 F HN -0.143 nan 8.300 nan 0.000 0.591 506 I N 1.136 121.741 120.570 0.059 0.000 2.598 506 I HA 0.157 4.325 4.170 -0.004 0.000 0.284 506 I C 1.408 177.595 176.117 0.116 0.000 1.140 506 I CA 0.974 62.288 61.300 0.023 0.000 1.420 506 I CB -0.041 37.886 38.000 -0.121 0.000 1.387 506 I HN 0.469 nan 8.210 nan 0.000 0.553 507 G N 4.279 113.197 108.800 0.196 0.000 2.176 507 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.253 507 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.253 507 G C 0.454 175.481 174.900 0.211 0.000 0.979 507 G CA -0.040 45.249 45.100 0.314 0.000 0.641 507 G HN 0.976 nan 8.290 nan 0.000 0.530 508 A N -0.402 122.497 122.820 0.131 0.000 2.483 508 A HA 0.674 4.992 4.320 -0.004 0.000 0.238 508 A C 1.915 179.309 177.584 -0.316 0.000 1.070 508 A CA 2.058 54.127 52.037 0.053 0.000 0.770 508 A CB 0.230 19.371 19.000 0.235 0.000 1.008 508 A HN 2.356 nan 8.150 nan 0.000 0.497 509 G N -0.210 108.156 108.800 -0.724 0.000 2.316 509 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.203 509 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.203 509 G C -0.081 173.630 174.900 -1.981 0.000 0.999 509 G CA 0.234 44.470 45.100 -1.441 0.000 0.649 509 G HN 0.939 nan 8.290 nan 0.000 0.489 510 Y N 0.154 120.000 120.300 -0.756 0.000 2.524 510 Y HA 0.677 5.225 4.550 -0.004 0.000 0.344 510 Y C 0.198 176.045 175.900 -0.088 0.000 1.012 510 Y CA -1.250 56.609 58.100 -0.402 0.000 1.068 510 Y CB 1.276 39.574 38.460 -0.270 0.000 1.249 510 Y HN 0.063 nan 8.280 nan 0.000 0.468 511 N N 2.312 121.116 118.700 0.174 0.000 2.420 511 N HA 0.280 5.018 4.740 -0.004 0.000 0.262 511 N C -1.380 174.195 175.510 0.109 0.000 1.144 511 N CA 0.246 53.411 53.050 0.191 0.000 0.952 511 N CB 0.114 38.680 38.487 0.131 0.000 1.081 511 N HN 0.561 nan 8.380 nan 0.000 0.480 512 I N 5.753 126.394 120.570 0.120 0.000 2.563 512 I HA 0.245 4.413 4.170 -0.004 0.000 0.276 512 I C -1.758 174.411 176.117 0.086 0.000 1.074 512 I CA -1.857 59.492 61.300 0.083 0.000 1.124 512 I CB 1.976 40.043 38.000 0.111 0.000 1.225 512 I HN 0.438 nan 8.210 nan 0.000 0.482 513 P HA -0.063 nan 4.420 nan 0.000 0.220 513 P C -0.295 177.046 177.300 0.069 0.000 1.148 513 P CA 1.322 64.456 63.100 0.057 0.000 0.803 513 P CB 0.187 31.909 31.700 0.037 0.000 0.782 514 N N 0.100 118.851 118.700 0.086 0.000 2.410 514 N HA 0.366 5.104 4.740 -0.004 0.000 0.287 514 N C -0.740 174.859 175.510 0.148 0.000 1.044 514 N CA -0.331 52.782 53.050 0.104 0.000 0.881 514 N CB 2.217 40.764 38.487 0.100 0.000 1.405 514 N HN -0.023 nan 8.380 nan 0.000 0.490 515 I N 1.537 122.193 120.570 0.143 0.000 2.619 515 I HA 0.425 4.593 4.170 -0.004 0.000 0.292 515 I C -0.504 175.702 176.117 0.147 0.000 1.100 515 I CA -0.717 60.685 61.300 0.170 0.000 1.043 515 I CB 2.231 40.330 38.000 0.163 0.000 1.239 515 I HN 0.108 nan 8.210 nan 0.000 0.420 516 R N 3.810 124.401 120.500 0.152 0.000 2.514 516 R HA 0.753 5.091 4.340 -0.004 0.000 0.296 516 R C -0.627 175.750 176.300 0.128 0.000 1.012 516 R CA -0.707 55.460 56.100 0.112 0.000 0.897 516 R CB 2.264 32.606 30.300 0.070 0.000 1.184 516 R HN 0.934 nan 8.270 nan 0.000 0.440 517 G N 1.209 110.098 108.800 0.148 0.000 2.684 517 G HA2 0.652 4.609 3.960 -0.004 0.000 0.290 517 G HA3 0.652 4.609 3.960 -0.004 0.000 0.290 517 G C -2.052 172.890 174.900 0.070 0.000 1.425 517 G CA -0.466 44.766 45.100 0.220 0.000 0.822 517 G HN 0.333 nan 8.290 nan 0.000 0.482 518 L N 0.298 121.447 121.223 -0.123 0.000 2.543 518 L HA 0.750 5.087 4.340 -0.004 0.000 0.265 518 L C 0.068 176.172 176.870 -1.276 0.000 0.945 518 L CA -0.085 54.434 54.840 -0.534 0.000 0.869 518 L CB 1.916 43.779 42.059 -0.327 0.000 1.294 518 L HN 0.986 nan 8.230 nan 0.000 0.405 519 G N 3.689 111.380 108.800 -1.849 0.000 2.371 519 G HA2 0.740 4.698 3.960 -0.004 0.000 0.326 519 G HA3 0.740 4.698 3.960 -0.004 0.000 0.326 519 G C -1.065 173.219 174.900 -1.026 0.000 1.127 519 G CA -0.647 43.108 45.100 -2.241 0.000 0.885 519 G HN 0.606 nan 8.290 nan 0.000 0.477 520 R N 0.577 120.601 120.500 -0.795 0.000 2.575 520 R HA 0.491 4.829 4.340 -0.004 0.000 0.293 520 R C -0.900 175.162 176.300 -0.396 0.000 0.983 520 R CA -0.657 55.151 56.100 -0.486 0.000 0.887 520 R CB 2.302 32.381 30.300 -0.370 0.000 1.184 520 R HN 0.528 nan 8.270 nan 0.000 0.445 521 T N 1.544 115.882 114.554 -0.359 0.000 2.795 521 T HA 0.362 4.710 4.350 -0.004 0.000 0.282 521 T C -0.740 173.603 174.700 -0.595 0.000 0.980 521 T CA -0.629 61.197 62.100 -0.457 0.000 1.012 521 T CB 1.735 70.240 68.868 -0.605 0.000 0.936 521 T HN 0.208 nan 8.240 nan 0.000 0.457 522 V N 2.426 122.137 119.914 -0.337 0.000 2.588 522 V HA 0.759 4.877 4.120 -0.004 0.000 0.304 522 V C -0.317 175.831 176.094 0.089 0.000 1.042 522 V CA -0.965 61.242 62.300 -0.154 0.000 0.877 522 V CB 1.441 33.221 31.823 -0.071 0.000 0.996 522 V HN 1.153 nan 8.190 nan 0.000 0.425 523 A N 4.794 127.784 122.820 0.283 0.000 2.450 523 A HA 0.701 5.019 4.320 -0.004 0.000 0.255 523 A C 0.450 178.152 177.584 0.196 0.000 1.096 523 A CA 0.599 52.855 52.037 0.364 0.000 0.778 523 A CB 0.231 19.472 19.000 0.403 0.000 1.031 523 A HN 1.352 nan 8.150 nan 0.000 0.494 524 T N -0.687 113.985 114.554 0.197 0.000 2.831 524 T HA 0.433 4.781 4.350 -0.004 0.000 0.287 524 T C 0.169 174.952 174.700 0.138 0.000 1.070 524 T CA -0.608 61.599 62.100 0.179 0.000 1.010 524 T CB 1.081 70.084 68.868 0.226 0.000 1.264 524 T HN 0.437 nan 8.240 nan 0.000 0.532 525 N N -0.463 118.317 118.700 0.134 0.000 2.270 525 N HA 0.145 4.883 4.740 -0.004 0.000 0.198 525 N C 0.294 175.900 175.510 0.160 0.000 1.117 525 N CA -0.263 52.834 53.050 0.078 0.000 0.845 525 N CB 0.010 38.489 38.487 -0.015 0.000 0.980 525 N HN 0.474 nan 8.380 nan 0.000 0.486 526 H N 0.374 119.545 119.070 0.169 0.000 2.344 526 H HA 0.268 4.822 4.556 -0.003 0.000 0.333 526 H C 0.202 175.677 175.328 0.245 0.000 1.607 526 H CA -0.509 55.669 56.048 0.216 0.000 1.455 526 H CB 0.611 30.500 29.762 0.212 0.000 1.716 526 H HN -0.279 nan 8.280 nan 0.000 0.646 527 V N 2.407 122.718 119.914 0.661 0.000 2.763 527 V HA -0.128 3.990 4.120 -0.004 0.000 0.306 527 V C 0.246 176.527 176.094 0.311 0.000 1.059 527 V CA 0.145 62.709 62.300 0.440 0.000 1.138 527 V CB -0.350 31.655 31.823 0.304 0.000 0.940 527 V HN 0.724 nan 8.190 nan 0.000 0.489 528 W N 3.640 125.014 121.300 0.123 0.000 2.148 528 W HA 0.518 5.176 4.660 -0.003 0.000 0.347 528 W C 0.649 177.156 176.519 -0.021 0.000 1.288 528 W CA -0.411 56.957 57.345 0.038 0.000 1.252 528 W CB 0.305 29.855 29.460 0.150 0.000 1.156 528 W HN 0.797 nan 8.180 nan 0.000 0.580 529 G N 2.966 111.561 108.800 -0.341 0.000 2.364 529 G HA2 0.428 4.386 3.960 -0.004 0.000 0.267 529 G HA3 0.428 4.386 3.960 -0.004 0.000 0.267 529 G C -1.084 173.715 174.900 -0.169 0.000 1.233 529 G CA -0.607 44.218 45.100 -0.459 0.000 0.885 529 G HN 0.580 nan 8.290 nan 0.000 0.490 530 S N 0.210 115.878 115.700 -0.053 0.000 2.536 530 S HA 0.709 5.177 4.470 -0.004 0.000 0.298 530 S C 0.511 175.316 174.600 0.342 0.000 1.083 530 S CA -0.332 57.964 58.200 0.161 0.000 0.995 530 S CB 1.849 65.029 63.200 -0.034 0.000 1.058 530 S HN 1.134 nan 8.310 nan 0.000 0.488 531 A N 1.816 124.837 122.820 0.335 0.000 2.561 531 A HA 0.419 4.737 4.320 -0.004 0.000 0.234 531 A C -0.745 177.111 177.584 0.453 0.000 1.055 531 A CA 0.512 52.724 52.037 0.292 0.000 0.756 531 A CB -0.352 18.529 19.000 -0.198 0.000 0.986 531 A HN 0.607 nan 8.150 nan 0.000 0.505 532 F N 2.666 122.759 119.950 0.238 0.000 2.536 532 F HA 0.427 4.952 4.527 -0.003 0.000 0.322 532 F C 0.578 176.388 175.800 0.016 0.000 1.144 532 F CA -1.324 56.759 58.000 0.139 0.000 0.924 532 F CB 1.253 40.149 39.000 -0.173 0.000 1.181 532 F HN 0.788 nan 8.300 nan 0.000 0.438 533 R N 3.920 124.680 120.500 0.434 0.000 4.098 533 R HA -0.002 4.336 4.340 -0.004 0.000 0.151 533 R C 1.021 177.306 176.300 -0.024 0.000 0.451 533 R CA 1.883 58.097 56.100 0.191 0.000 0.858 533 R CB -0.746 29.727 30.300 0.288 0.000 1.051 533 R HN 1.268 nan 8.270 nan 0.000 0.263 534 G N 3.405 112.057 108.800 -0.248 0.000 2.339 534 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.209 534 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.209 534 G C 0.073 174.632 174.900 -0.569 0.000 1.015 534 G CA 0.031 44.772 45.100 -0.599 0.000 0.635 534 G HN 0.915 nan 8.290 nan 0.000 0.499 535 Y N 0.876 120.993 120.300 -0.305 0.000 2.995 535 Y HA -0.026 4.522 4.550 -0.004 0.000 0.201 535 Y C 1.773 177.671 175.900 -0.003 0.000 1.337 535 Y CA 2.319 60.368 58.100 -0.085 0.000 0.814 535 Y CB -0.907 37.566 38.460 0.021 0.000 1.271 535 Y HN 2.152 nan 8.280 nan 0.000 0.390 536 G N 0.760 109.369 108.800 -0.319 0.000 2.308 536 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.221 536 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.221 536 G C 1.043 175.685 174.900 -0.429 0.000 1.032 536 G CA 0.624 45.496 45.100 -0.380 0.000 0.623 536 G HN 1.532 nan 8.290 nan 0.000 0.506 537 A N 1.481 124.098 122.820 -0.338 0.000 1.897 537 A HA 0.357 4.675 4.320 -0.004 0.000 0.215 537 A C 0.516 177.906 177.584 -0.324 0.000 1.181 537 A CA 2.543 54.388 52.037 -0.319 0.000 0.620 537 A CB -1.037 17.660 19.000 -0.505 0.000 0.821 537 A HN 0.456 nan 8.150 nan 0.000 0.443 538 P HA -0.157 nan 4.420 nan 0.000 0.218 538 P C 1.237 178.419 177.300 -0.196 0.000 1.148 538 P CA 1.469 64.448 63.100 -0.202 0.000 0.822 538 P CB -0.004 31.423 31.700 -0.455 0.000 0.784 539 Q N -0.976 118.491 119.800 -0.556 0.000 1.994 539 Q HA -0.070 4.268 4.340 -0.004 0.000 0.198 539 Q C 2.379 178.172 176.000 -0.344 0.000 0.976 539 Q CA 1.751 57.182 55.803 -0.619 0.000 0.828 539 Q CB -1.152 26.682 28.738 -1.506 0.000 0.894 539 Q HN 0.109 nan 8.270 nan 0.000 0.432 540 S N 0.329 115.765 115.700 -0.440 0.000 2.359 540 S HA -0.146 4.322 4.470 -0.004 0.000 0.223 540 S C 1.855 176.395 174.600 -0.099 0.000 1.039 540 S CA 1.526 59.632 58.200 -0.156 0.000 1.042 540 S CB -0.207 62.964 63.200 -0.048 0.000 0.915 540 S HN 0.327 nan 8.310 nan 0.000 0.439 541 M N -0.483 119.055 119.600 -0.104 0.000 2.514 541 M HA 0.113 4.591 4.480 -0.004 0.000 0.258 541 M C 1.770 177.951 176.300 -0.198 0.000 1.119 541 M CA 0.464 55.699 55.300 -0.108 0.000 1.111 541 M CB -0.317 32.231 32.600 -0.087 0.000 1.390 541 M HN 0.268 nan 8.290 nan 0.000 0.475 542 F N 1.959 121.709 119.950 -0.333 0.000 2.095 542 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 542 F C 2.365 177.878 175.800 -0.479 0.000 1.104 542 F CA 1.742 59.504 58.000 -0.395 0.000 1.232 542 F CB -0.395 38.471 39.000 -0.222 0.000 0.987 542 F HN 0.073 nan 8.300 nan 0.000 0.475 543 A N 0.033 122.559 122.820 -0.490 0.000 1.845 543 A HA -0.219 4.099 4.320 -0.004 0.000 0.215 543 A C 2.386 179.452 177.584 -0.864 0.000 1.195 543 A CA 2.681 54.114 52.037 -1.006 0.000 0.616 543 A CB -1.522 17.261 19.000 -0.361 0.000 0.832 543 A HN 0.524 nan 8.150 nan 0.000 0.443 544 S N -0.702 114.769 115.700 -0.383 0.000 2.406 544 S HA -0.082 4.386 4.470 -0.004 0.000 0.228 544 S C 1.556 176.110 174.600 -0.077 0.000 1.020 544 S CA 1.179 59.294 58.200 -0.141 0.000 0.965 544 S CB -0.257 63.018 63.200 0.125 0.000 0.798 544 S HN 0.529 nan 8.310 nan 0.000 0.488 545 E N 0.723 120.805 120.200 -0.197 0.000 2.216 545 E HA 0.052 4.400 4.350 -0.004 0.000 0.192 545 E C 2.138 178.581 176.600 -0.261 0.000 0.988 545 E CA 0.574 56.884 56.400 -0.150 0.000 0.834 545 E CB -0.566 29.031 29.700 -0.171 0.000 0.772 545 E HN 0.575 nan 8.360 nan 0.000 0.479 546 C N 0.545 119.530 119.300 -0.525 0.000 2.457 546 C HA -0.040 4.418 4.460 -0.004 0.000 0.278 546 C C 2.682 177.543 174.990 -0.214 0.000 1.309 546 C CA 0.108 58.837 59.018 -0.482 0.000 1.735 546 C CB -0.877 26.339 27.740 -0.873 0.000 1.992 546 C HN 0.314 nan 8.230 nan 0.000 0.493 547 L N 0.247 121.332 121.223 -0.231 0.000 2.093 547 L HA -0.061 4.277 4.340 -0.004 0.000 0.208 547 L C 2.386 179.359 176.870 0.172 0.000 1.085 547 L CA 1.841 56.682 54.840 0.003 0.000 0.755 547 L CB -0.573 41.353 42.059 -0.222 0.000 0.904 547 L HN 0.195 nan 8.230 nan 0.000 0.435 548 M N -0.948 118.776 119.600 0.208 0.000 2.108 548 M HA -0.222 4.256 4.480 -0.004 0.000 0.261 548 M C 1.821 178.138 176.300 0.027 0.000 1.066 548 M CA 1.566 56.937 55.300 0.120 0.000 1.107 548 M CB -1.224 31.348 32.600 -0.047 0.000 1.356 548 M HN 0.245 nan 8.290 nan 0.000 0.406 549 D N -0.223 120.176 120.400 -0.001 0.000 2.178 549 D HA -0.060 4.578 4.640 -0.004 0.000 0.202 549 D C 2.026 178.340 176.300 0.024 0.000 0.974 549 D CA 0.950 54.946 54.000 -0.007 0.000 0.841 549 D CB -0.109 40.672 40.800 -0.032 0.000 0.953 549 D HN 0.299 nan 8.370 nan 0.000 0.478 550 M N -0.403 119.230 119.600 0.054 0.000 2.132 550 M HA -0.097 4.381 4.480 -0.004 0.000 0.263 550 M C 1.956 178.308 176.300 0.087 0.000 1.065 550 M CA 0.779 56.130 55.300 0.085 0.000 1.122 550 M CB -0.122 32.561 32.600 0.139 0.000 1.365 550 M HN 0.059 nan 8.290 nan 0.000 0.411 551 L N 0.621 121.909 121.223 0.110 0.000 2.046 551 L HA -0.083 4.255 4.340 -0.004 0.000 0.208 551 L C 2.512 179.400 176.870 0.029 0.000 1.077 551 L CA 2.085 56.979 54.840 0.089 0.000 0.747 551 L CB -0.834 41.298 42.059 0.123 0.000 0.896 551 L HN 0.200 nan 8.230 nan 0.000 0.432 552 A N -0.729 122.096 122.820 0.008 0.000 1.877 552 A HA -0.278 4.040 4.320 -0.004 0.000 0.216 552 A C 2.323 179.916 177.584 0.014 0.000 1.186 552 A CA 1.774 53.809 52.037 -0.003 0.000 0.620 552 A CB -0.871 18.123 19.000 -0.009 0.000 0.822 552 A HN 0.621 nan 8.150 nan 0.000 0.443 553 E N -0.227 119.987 120.200 0.024 0.000 2.097 553 E HA -0.291 4.057 4.350 -0.004 0.000 0.196 553 E C 2.067 178.684 176.600 0.028 0.000 1.000 553 E CA 1.806 58.223 56.400 0.028 0.000 0.804 553 E CB -0.142 29.579 29.700 0.034 0.000 0.740 553 E HN 0.628 nan 8.360 nan 0.000 0.454 554 K N 0.020 120.439 120.400 0.033 0.000 2.103 554 K HA -0.048 4.270 4.320 -0.004 0.000 0.204 554 K C 2.142 178.754 176.600 0.020 0.000 1.052 554 K CA 0.674 56.980 56.287 0.032 0.000 0.945 554 K CB 0.052 32.578 32.500 0.043 0.000 0.722 554 K HN 0.179 nan 8.250 nan 0.000 0.443 555 L N -0.373 120.857 121.223 0.013 0.000 2.478 555 L HA 0.076 4.413 4.340 -0.004 0.000 0.223 555 L C 0.996 177.869 176.870 0.005 0.000 1.140 555 L CA 0.627 55.468 54.840 0.003 0.000 0.842 555 L CB 0.054 42.108 42.059 -0.009 0.000 0.953 555 L HN 0.535 nan 8.230 nan 0.000 0.452 556 G N 0.557 109.363 108.800 0.010 0.000 2.160 556 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.244 556 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.244 556 G C 0.040 174.947 174.900 0.012 0.000 1.022 556 G CA 0.272 45.380 45.100 0.012 0.000 0.741 556 G HN 0.267 nan 8.290 nan 0.000 0.508 557 M N 0.675 120.281 119.600 0.010 0.000 2.472 557 M HA 0.387 4.865 4.480 -0.004 0.000 0.331 557 M C -0.069 176.245 176.300 0.023 0.000 1.170 557 M CA -0.840 54.467 55.300 0.011 0.000 1.009 557 M CB 0.977 33.575 32.600 -0.003 0.000 1.672 557 M HN 0.191 nan 8.290 nan 0.000 0.453 558 D N 4.798 125.220 120.400 0.038 0.000 2.450 558 D HA 0.042 4.680 4.640 -0.004 0.000 0.247 558 D C -1.835 174.487 176.300 0.036 0.000 1.162 558 D CA -1.127 52.915 54.000 0.070 0.000 0.879 558 D CB 1.314 42.177 40.800 0.106 0.000 1.163 558 D HN 0.347 nan 8.370 nan 0.000 0.472 559 P HA -0.144 nan 4.420 nan 0.000 0.220 559 P C 1.604 178.854 177.300 -0.082 0.000 1.148 559 P CA 0.385 63.472 63.100 -0.023 0.000 0.803 559 P CB 0.272 31.967 31.700 -0.008 0.000 0.782 560 L N 0.587 121.718 121.223 -0.154 0.000 2.109 560 L HA -0.053 4.285 4.340 -0.004 0.000 0.207 560 L C 2.463 179.290 176.870 -0.070 0.000 1.086 560 L CA 1.813 56.516 54.840 -0.230 0.000 0.760 560 L CB -1.210 40.521 42.059 -0.547 0.000 0.910 560 L HN -0.096 nan 8.230 nan 0.000 0.437 561 E N -0.735 119.449 120.200 -0.025 0.000 2.106 561 E HA -0.249 4.099 4.350 -0.004 0.000 0.192 561 E C 2.192 178.820 176.600 0.047 0.000 0.984 561 E CA 1.236 57.655 56.400 0.031 0.000 0.806 561 E CB -0.202 29.514 29.700 0.027 0.000 0.750 561 E HN 0.454 nan 8.360 nan 0.000 0.458 562 L N 1.409 122.625 121.223 -0.012 0.000 2.046 562 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 562 L C 2.308 179.123 176.870 -0.091 0.000 1.077 562 L CA 1.735 56.537 54.840 -0.064 0.000 0.747 562 L CB -0.300 41.698 42.059 -0.100 0.000 0.896 562 L HN 0.011 nan 8.230 nan 0.000 0.432 563 R N -1.917 118.551 120.500 -0.055 0.000 2.081 563 R HA -0.214 4.124 4.340 -0.004 0.000 0.235 563 R C 2.287 178.661 176.300 0.122 0.000 1.131 563 R CA 1.739 57.860 56.100 0.035 0.000 0.960 563 R CB -0.814 29.549 30.300 0.106 0.000 0.856 563 R HN 0.397 nan 8.270 nan 0.000 0.436 564 Y N 2.154 122.443 120.300 -0.020 0.000 2.151 564 Y HA -0.318 4.230 4.550 -0.004 0.000 0.284 564 Y C 2.329 178.222 175.900 -0.011 0.000 1.166 564 Y CA 1.887 59.980 58.100 -0.012 0.000 1.163 564 Y CB -0.164 38.283 38.460 -0.021 0.000 0.974 564 Y HN -0.135 nan 8.280 nan 0.000 0.511 565 K N 0.165 120.581 120.400 0.027 0.000 2.152 565 K HA -0.144 4.173 4.320 -0.004 0.000 0.206 565 K C 1.298 177.841 176.600 -0.095 0.000 1.048 565 K CA 2.105 58.359 56.287 -0.056 0.000 0.933 565 K CB -0.184 32.296 32.500 -0.033 0.000 0.721 565 K HN 0.357 nan 8.250 nan 0.000 0.447 566 N N -0.429 118.232 118.700 -0.065 0.000 2.227 566 N HA 0.136 4.873 4.740 -0.004 0.000 0.196 566 N C -0.461 175.100 175.510 0.085 0.000 1.142 566 N CA 0.411 53.446 53.050 -0.025 0.000 0.887 566 N CB 0.623 39.025 38.487 -0.143 0.000 1.022 566 N HN 0.172 nan 8.380 nan 0.000 0.500 567 A N 1.062 123.915 122.820 0.055 0.000 2.520 567 A HA 0.075 4.392 4.320 -0.004 0.000 0.235 567 A C -0.444 177.116 177.584 -0.040 0.000 1.065 567 A CA -0.058 51.950 52.037 -0.049 0.000 0.764 567 A CB -0.270 18.689 19.000 -0.068 0.000 1.002 567 A HN 0.140 nan 8.150 nan 0.000 0.502 568 Y N 1.089 121.372 120.300 -0.028 0.000 2.810 568 Y HA 0.168 4.716 4.550 -0.004 0.000 0.332 568 Y C 1.265 177.252 175.900 0.144 0.000 1.243 568 Y CA 1.049 59.180 58.100 0.052 0.000 1.537 568 Y CB 0.097 38.570 38.460 0.021 0.000 1.265 568 Y HN 0.623 nan 8.280 nan 0.000 0.572 569 R N 3.384 124.027 120.500 0.238 0.000 2.808 569 R HA 0.426 4.763 4.340 -0.004 0.000 0.272 569 R C -2.853 173.102 176.300 -0.575 0.000 0.995 569 R CA -2.344 53.668 56.100 -0.147 0.000 0.917 569 R CB 1.781 31.986 30.300 -0.158 0.000 1.217 569 R HN 0.271 nan 8.270 nan 0.000 0.471 570 P HA -0.049 nan 4.420 nan 0.000 0.261 570 P C 0.465 177.548 177.300 -0.361 0.000 1.173 570 P CA 1.370 63.885 63.100 -0.975 0.000 0.760 570 P CB 0.510 31.784 31.700 -0.709 0.000 0.783 571 G N 1.934 110.621 108.800 -0.188 0.000 2.258 571 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.233 571 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.233 571 G C 0.073 174.965 174.900 -0.013 0.000 1.006 571 G CA -0.253 44.804 45.100 -0.072 0.000 0.620 571 G HN 0.497 nan 8.290 nan 0.000 0.511 572 D N 1.405 121.817 120.400 0.020 0.000 2.358 572 D HA 0.579 5.217 4.640 -0.004 0.000 0.244 572 D C 0.940 177.262 176.300 0.037 0.000 1.163 572 D CA 1.178 55.221 54.000 0.071 0.000 0.945 572 D CB 1.243 42.149 40.800 0.178 0.000 1.152 572 D HN 0.571 nan 8.370 nan 0.000 0.451 573 T N -1.960 112.608 114.554 0.023 0.000 2.906 573 T HA 0.512 4.860 4.350 -0.004 0.000 0.295 573 T C 0.011 174.675 174.700 -0.061 0.000 1.075 573 T CA -1.146 60.917 62.100 -0.061 0.000 1.005 573 T CB 1.436 70.291 68.868 -0.022 0.000 1.136 573 T HN 0.361 nan 8.240 nan 0.000 0.498 574 N N 0.518 119.103 118.700 -0.192 0.000 2.327 574 N HA 0.329 5.067 4.740 -0.004 0.000 0.257 574 N C -2.147 173.374 175.510 0.017 0.000 1.281 574 N CA -2.082 50.921 53.050 -0.080 0.000 0.942 574 N CB -0.634 37.677 38.487 -0.293 0.000 1.199 574 N HN 0.233 nan 8.380 nan 0.000 0.532 575 P HA -0.088 nan 4.420 nan 0.000 0.221 575 P C 0.545 177.863 177.300 0.029 0.000 1.145 575 P CA 1.672 64.802 63.100 0.050 0.000 0.795 575 P CB -0.145 31.576 31.700 0.035 0.000 0.775 576 T N -5.585 108.964 114.554 -0.009 0.000 3.188 576 T HA 0.376 4.724 4.350 -0.004 0.000 0.250 576 T C 1.401 176.102 174.700 0.003 0.000 1.077 576 T CA 0.286 62.388 62.100 0.004 0.000 0.967 576 T CB -0.853 68.010 68.868 -0.008 0.000 1.006 576 T HN 0.215 nan 8.240 nan 0.000 0.552 577 G N 0.885 109.685 108.800 -0.001 0.000 2.159 577 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.256 577 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.256 577 G C -0.213 174.677 174.900 -0.017 0.000 0.977 577 G CA 0.202 45.302 45.100 0.000 0.000 0.652 577 G HN 0.887 nan 8.290 nan 0.000 0.531 578 Q N 0.452 120.229 119.800 -0.038 0.000 2.230 578 Q HA 0.502 4.840 4.340 -0.004 0.000 0.253 578 Q C -0.094 175.851 176.000 -0.092 0.000 0.919 578 Q CA -0.568 55.209 55.803 -0.043 0.000 0.908 578 Q CB 0.740 29.468 28.738 -0.017 0.000 1.245 578 Q HN 0.508 nan 8.270 nan 0.000 0.437 579 E N 4.125 124.293 120.200 -0.054 0.000 2.316 579 E HA 0.196 4.544 4.350 -0.004 0.000 0.275 579 E C -2.223 174.286 176.600 -0.150 0.000 1.029 579 E CA -1.736 54.627 56.400 -0.062 0.000 0.871 579 E CB 0.676 30.398 29.700 0.036 0.000 1.022 579 E HN 0.491 nan 8.360 nan 0.000 0.418 580 P HA -0.118 nan 4.420 nan 0.000 0.268 580 P C 0.547 177.585 177.300 -0.436 0.000 1.208 580 P CA 0.108 62.897 63.100 -0.520 0.000 0.777 580 P CB 0.567 31.702 31.700 -0.942 0.000 0.875 581 E N 1.547 121.599 120.200 -0.248 0.000 2.318 581 E HA 0.006 4.354 4.350 -0.004 0.000 0.193 581 E C 0.353 176.831 176.600 -0.204 0.000 0.998 581 E CA 0.758 57.094 56.400 -0.107 0.000 0.859 581 E CB -0.236 29.509 29.700 0.074 0.000 0.812 581 E HN 0.286 nan 8.360 nan 0.000 0.492 582 V N -2.414 117.234 119.914 -0.444 0.000 3.159 582 V HA 0.653 4.771 4.120 -0.004 0.000 0.308 582 V C -1.173 174.346 176.094 -0.959 0.000 1.190 582 V CA -1.233 60.823 62.300 -0.406 0.000 1.037 582 V CB 1.469 33.238 31.823 -0.091 0.000 1.060 582 V HN -0.042 nan 8.190 nan 0.000 0.437 583 F N 1.595 121.428 119.950 -0.195 0.000 2.564 583 F HA 0.532 5.057 4.527 -0.003 0.000 0.361 583 F C 1.100 176.689 175.800 -0.351 0.000 1.161 583 F CA -0.000 57.847 58.000 -0.254 0.000 1.198 583 F CB 1.663 40.599 39.000 -0.107 0.000 1.424 583 F HN 0.671 nan 8.300 nan 0.000 0.517 584 S N -0.390 115.004 115.700 -0.509 0.000 2.523 584 S HA 0.157 4.625 4.470 -0.004 0.000 0.217 584 S C 1.474 175.919 174.600 -0.259 0.000 0.996 584 S CA -0.080 57.730 58.200 -0.650 0.000 0.921 584 S CB -0.042 62.610 63.200 -0.913 0.000 0.829 584 S HN 0.532 nan 8.310 nan 0.000 0.495 585 L N 1.401 122.509 121.223 -0.192 0.000 2.027 585 L HA 0.065 4.403 4.340 -0.004 0.000 0.206 585 L C -0.751 176.122 176.870 0.005 0.000 1.074 585 L CA 1.107 55.896 54.840 -0.085 0.000 0.745 585 L CB -1.540 40.456 42.059 -0.105 0.000 0.898 585 L HN 0.215 nan 8.230 nan 0.000 0.433 586 P HA -0.201 nan 4.420 nan 0.000 0.215 586 P C 1.044 178.477 177.300 0.221 0.000 1.157 586 P CA 1.519 64.694 63.100 0.125 0.000 0.874 586 P CB 0.003 31.676 31.700 -0.046 0.000 0.790 587 D N -1.006 119.475 120.400 0.134 0.000 2.116 587 D HA -0.174 4.463 4.640 -0.004 0.000 0.193 587 D C 1.890 178.252 176.300 0.104 0.000 0.998 587 D CA 1.434 55.520 54.000 0.142 0.000 0.836 587 D CB -0.586 40.330 40.800 0.194 0.000 0.951 587 D HN 0.083 nan 8.370 nan 0.000 0.449 588 M N -0.461 119.176 119.600 0.060 0.000 2.175 588 M HA -0.086 4.392 4.480 -0.004 0.000 0.264 588 M C 2.408 178.726 176.300 0.029 0.000 1.063 588 M CA 0.826 56.145 55.300 0.032 0.000 1.119 588 M CB -0.097 32.500 32.600 -0.005 0.000 1.377 588 M HN 0.060 nan 8.290 nan 0.000 0.415 589 I N 0.191 120.798 120.570 0.061 0.000 2.226 589 I HA -0.315 3.853 4.170 -0.004 0.000 0.245 589 I C 1.913 178.018 176.117 -0.020 0.000 1.100 589 I CA 1.162 62.487 61.300 0.041 0.000 1.374 589 I CB -0.543 37.550 38.000 0.156 0.000 1.057 589 I HN 0.253 nan 8.210 nan 0.000 0.413 590 D N 0.522 120.932 120.400 0.015 0.000 2.123 590 D HA -0.203 4.434 4.640 -0.004 0.000 0.196 590 D C 2.237 178.525 176.300 -0.020 0.000 0.992 590 D CA 1.312 55.279 54.000 -0.055 0.000 0.833 590 D CB -0.202 40.611 40.800 0.021 0.000 0.954 590 D HN 0.470 nan 8.370 nan 0.000 0.455 591 Q N -0.442 119.366 119.800 0.014 0.000 2.245 591 Q HA -0.043 4.295 4.340 -0.004 0.000 0.201 591 Q C 2.060 178.065 176.000 0.009 0.000 0.955 591 Q CA 0.287 56.100 55.803 0.016 0.000 0.870 591 Q CB 0.132 28.888 28.738 0.030 0.000 0.945 591 Q HN 0.170 nan 8.270 nan 0.000 0.461 592 L N 0.574 121.798 121.223 0.001 0.000 2.270 592 L HA -0.025 4.312 4.340 -0.004 0.000 0.210 592 L C 2.256 179.148 176.870 0.036 0.000 1.104 592 L CA 1.258 56.104 54.840 0.009 0.000 0.804 592 L CB -0.285 41.766 42.059 -0.013 0.000 0.937 592 L HN 0.000 nan 8.230 nan 0.000 0.450 593 R N 0.182 120.687 120.500 0.007 0.000 2.113 593 R HA -0.165 4.173 4.340 -0.004 0.000 0.244 593 R C -0.601 175.752 176.300 0.088 0.000 1.142 593 R CA 2.294 58.418 56.100 0.040 0.000 0.953 593 R CB -1.374 28.896 30.300 -0.051 0.000 0.860 593 R HN 0.354 nan 8.270 nan 0.000 0.438 594 P HA -0.101 nan 4.420 nan 0.000 0.219 594 P C 0.329 177.655 177.300 0.043 0.000 1.150 594 P CA 1.434 64.554 63.100 0.033 0.000 0.814 594 P CB -0.051 31.657 31.700 0.014 0.000 0.787 595 K N -1.132 119.303 120.400 0.059 0.000 2.097 595 K HA -0.170 4.148 4.320 -0.004 0.000 0.205 595 K C 2.340 178.995 176.600 0.092 0.000 1.050 595 K CA 1.247 57.570 56.287 0.059 0.000 0.938 595 K CB -0.674 31.858 32.500 0.054 0.000 0.718 595 K HN 0.182 nan 8.250 nan 0.000 0.442 596 Y N 2.057 122.351 120.300 -0.011 0.000 2.163 596 Y HA -0.248 4.300 4.550 -0.004 0.000 0.288 596 Y C 2.483 178.377 175.900 -0.010 0.000 1.136 596 Y CA 1.318 59.413 58.100 -0.008 0.000 1.147 596 Y CB 0.101 38.555 38.460 -0.011 0.000 0.987 596 Y HN 0.026 nan 8.280 nan 0.000 0.509 597 Q N 0.436 120.178 119.800 -0.096 0.000 2.077 597 Q HA -0.250 4.088 4.340 -0.004 0.000 0.206 597 Q C 2.536 178.449 176.000 -0.145 0.000 0.989 597 Q CA 1.619 57.310 55.803 -0.187 0.000 0.853 597 Q CB -0.722 27.981 28.738 -0.059 0.000 0.907 597 Q HN 0.669 nan 8.270 nan 0.000 0.418 598 A N 1.082 123.859 122.820 -0.072 0.000 1.877 598 A HA -0.113 4.204 4.320 -0.004 0.000 0.216 598 A C 2.375 179.919 177.584 -0.067 0.000 1.186 598 A CA 1.997 54.002 52.037 -0.053 0.000 0.620 598 A CB -0.786 18.200 19.000 -0.022 0.000 0.822 598 A HN 0.396 nan 8.150 nan 0.000 0.443 599 A N -0.295 122.485 122.820 -0.066 0.000 1.917 599 A HA -0.126 4.191 4.320 -0.004 0.000 0.219 599 A C 2.183 179.700 177.584 -0.111 0.000 1.182 599 A CA 1.652 53.652 52.037 -0.062 0.000 0.633 599 A CB -0.664 18.325 19.000 -0.019 0.000 0.819 599 A HN 0.492 nan 8.150 nan 0.000 0.448 600 L N -1.040 120.053 121.223 -0.217 0.000 2.083 600 L HA -0.212 4.126 4.340 -0.004 0.000 0.209 600 L C 2.596 179.390 176.870 -0.128 0.000 1.083 600 L CA 1.684 56.392 54.840 -0.221 0.000 0.752 600 L CB -0.463 41.381 42.059 -0.357 0.000 0.899 600 L HN 0.495 nan 8.230 nan 0.000 0.433 601 E N -0.236 119.899 120.200 -0.109 0.000 2.072 601 E HA -0.228 4.120 4.350 -0.004 0.000 0.190 601 E C 2.114 178.685 176.600 -0.049 0.000 0.982 601 E CA 0.791 57.149 56.400 -0.070 0.000 0.803 601 E CB 0.045 29.708 29.700 -0.061 0.000 0.755 601 E HN 0.290 nan 8.360 nan 0.000 0.453 602 K N 0.930 121.303 120.400 -0.045 0.000 2.057 602 K HA -0.162 4.156 4.320 -0.004 0.000 0.207 602 K C 2.132 178.718 176.600 -0.024 0.000 1.049 602 K CA 1.243 57.513 56.287 -0.028 0.000 0.931 602 K CB -0.108 32.379 32.500 -0.022 0.000 0.714 602 K HN 0.090 nan 8.250 nan 0.000 0.440 603 A N 0.942 123.743 122.820 -0.032 0.000 1.877 603 A HA -0.232 4.086 4.320 -0.004 0.000 0.216 603 A C 2.073 179.647 177.584 -0.016 0.000 1.186 603 A CA 1.709 53.734 52.037 -0.020 0.000 0.620 603 A CB -0.670 18.314 19.000 -0.025 0.000 0.822 603 A HN 0.475 nan 8.150 nan 0.000 0.443 604 Q N -0.698 119.086 119.800 -0.027 0.000 2.096 604 Q HA -0.203 4.135 4.340 -0.004 0.000 0.204 604 Q C 2.188 178.180 176.000 -0.014 0.000 0.982 604 Q CA 2.150 57.940 55.803 -0.022 0.000 0.850 604 Q CB -0.139 28.580 28.738 -0.031 0.000 0.901 604 Q HN 0.731 nan 8.270 nan 0.000 0.422 605 K N 0.335 120.725 120.400 -0.016 0.000 2.103 605 K HA -0.132 4.186 4.320 -0.004 0.000 0.204 605 K C 1.001 177.597 176.600 -0.006 0.000 1.052 605 K CA 1.334 57.614 56.287 -0.012 0.000 0.945 605 K CB 0.208 32.699 32.500 -0.015 0.000 0.722 605 K HN 0.156 nan 8.250 nan 0.000 0.443 606 E N 0.484 120.681 120.200 -0.004 0.000 2.481 606 E HA 0.087 4.435 4.350 -0.004 0.000 0.198 606 E C -0.461 176.147 176.600 0.012 0.000 1.027 606 E CA -0.324 56.077 56.400 0.001 0.000 0.900 606 E CB 0.924 30.624 29.700 -0.001 0.000 0.993 606 E HN 0.103 nan 8.360 nan 0.000 0.482 607 S N 1.556 117.266 115.700 0.016 0.000 2.568 607 S HA 0.096 4.564 4.470 -0.004 0.000 0.282 607 S C 0.472 175.093 174.600 0.035 0.000 1.338 607 S CA -0.021 58.198 58.200 0.032 0.000 1.045 607 S CB 0.871 64.084 63.200 0.023 0.000 0.873 607 S HN 0.297 nan 8.310 nan 0.000 0.516 608 T N -1.280 113.311 114.554 0.061 0.000 2.883 608 T HA 0.704 5.052 4.350 -0.004 0.000 0.284 608 T C 1.055 175.790 174.700 0.059 0.000 1.041 608 T CA -0.412 61.723 62.100 0.057 0.000 1.007 608 T CB 1.198 70.106 68.868 0.067 0.000 1.220 608 T HN 0.439 nan 8.240 nan 0.000 0.552 609 A N 0.234 123.084 122.820 0.049 0.000 2.121 609 A HA 0.111 4.428 4.320 -0.004 0.000 0.218 609 A C 2.143 179.753 177.584 0.043 0.000 1.154 609 A CA 1.757 53.817 52.037 0.037 0.000 0.679 609 A CB -1.259 17.758 19.000 0.028 0.000 0.795 609 A HN 1.113 nan 8.150 nan 0.000 0.458 610 T N -5.265 109.341 114.554 0.086 0.000 2.975 610 T HA 0.228 4.576 4.350 -0.004 0.000 0.257 610 T C 0.050 174.715 174.700 -0.058 0.000 1.003 610 T CA 0.039 62.166 62.100 0.044 0.000 0.932 610 T CB -0.184 68.739 68.868 0.092 0.000 1.087 610 T HN 0.359 nan 8.240 nan 0.000 0.512 611 H N 1.639 120.712 119.070 0.005 0.000 2.725 611 H HA 0.539 5.093 4.556 -0.004 0.000 0.283 611 H C -0.696 174.635 175.328 0.004 0.000 1.110 611 H CA -0.604 55.448 56.048 0.006 0.000 1.289 611 H CB 0.818 30.583 29.762 0.005 0.000 1.400 611 H HN 0.192 nan 8.280 nan 0.000 0.493 612 K N 3.108 123.529 120.400 0.034 0.000 2.211 612 K HA 0.344 4.662 4.320 -0.004 0.000 0.275 612 K C -0.219 176.400 176.600 0.031 0.000 1.024 612 K CA -0.643 55.661 56.287 0.029 0.000 0.887 612 K CB 1.690 34.193 32.500 0.005 0.000 1.084 612 K HN 0.379 nan 8.250 nan 0.000 0.463 613 K N 1.065 121.484 120.400 0.031 0.000 2.110 613 K HA 0.527 4.845 4.320 -0.004 0.000 0.263 613 K C -0.026 176.582 176.600 0.013 0.000 0.975 613 K CA -0.787 55.515 56.287 0.025 0.000 0.895 613 K CB 1.819 34.334 32.500 0.024 0.000 1.060 613 K HN 0.748 nan 8.250 nan 0.000 0.448 614 G N 0.198 109.007 108.800 0.014 0.000 2.690 614 G HA2 0.558 4.516 3.960 -0.004 0.000 0.291 614 G HA3 0.558 4.516 3.960 -0.004 0.000 0.291 614 G C -1.634 173.280 174.900 0.024 0.000 1.403 614 G CA -0.499 44.609 45.100 0.013 0.000 0.864 614 G HN 0.321 nan 8.290 nan 0.000 0.480 615 V N -0.111 119.825 119.914 0.036 0.000 2.638 615 V HA 0.888 5.005 4.120 -0.004 0.000 0.306 615 V C 0.439 176.615 176.094 0.137 0.000 1.052 615 V CA -0.131 62.216 62.300 0.080 0.000 0.885 615 V CB 1.637 33.491 31.823 0.051 0.000 0.999 615 V HN 1.248 nan 8.190 nan 0.000 0.424 616 G N 4.161 113.038 108.800 0.129 0.000 2.612 616 G HA2 0.778 4.736 3.960 -0.004 0.000 0.298 616 G HA3 0.778 4.736 3.960 -0.004 0.000 0.298 616 G C -1.499 173.451 174.900 0.082 0.000 1.336 616 G CA -0.543 44.618 45.100 0.101 0.000 0.953 616 G HN 0.391 nan 8.290 nan 0.000 0.482 617 I N 0.890 121.474 120.570 0.025 0.000 2.603 617 I HA 0.704 4.872 4.170 -0.004 0.000 0.300 617 I C 0.265 176.375 176.117 -0.012 0.000 1.017 617 I CA -0.802 60.485 61.300 -0.021 0.000 1.098 617 I CB 1.658 39.558 38.000 -0.166 0.000 1.279 617 I HN 0.698 nan 8.210 nan 0.000 0.437 618 S N 4.916 120.646 115.700 0.049 0.000 2.596 618 S HA 0.732 5.200 4.470 -0.004 0.000 0.270 618 S C -0.999 173.706 174.600 0.174 0.000 1.155 618 S CA -0.799 57.432 58.200 0.051 0.000 0.827 618 S CB 2.011 65.165 63.200 -0.077 0.000 1.130 618 S HN 0.381 nan 8.310 nan 0.000 0.467 619 I N 0.866 121.518 120.570 0.137 0.000 2.525 619 I HA 0.702 4.870 4.170 -0.004 0.000 0.301 619 I C 0.583 176.801 176.117 0.169 0.000 0.992 619 I CA -0.596 60.783 61.300 0.132 0.000 1.162 619 I CB 2.084 40.082 38.000 -0.003 0.000 1.332 619 I HN 0.961 nan 8.210 nan 0.000 0.458 620 G N 3.990 112.923 108.800 0.222 0.000 2.542 620 G HA2 0.698 4.656 3.960 -0.004 0.000 0.311 620 G HA3 0.698 4.656 3.960 -0.004 0.000 0.311 620 G C -1.555 173.402 174.900 0.095 0.000 1.298 620 G CA -0.366 44.858 45.100 0.207 0.000 0.973 620 G HN 0.357 nan 8.290 nan 0.000 0.487 621 V N 1.230 121.187 119.914 0.071 0.000 2.808 621 V HA 0.672 4.790 4.120 -0.004 0.000 0.308 621 V C -1.332 174.789 176.094 0.045 0.000 1.099 621 V CA -0.753 61.581 62.300 0.056 0.000 0.920 621 V CB 1.663 33.599 31.823 0.189 0.000 1.014 621 V HN 0.859 nan 8.190 nan 0.000 0.425 622 Y N 0.919 121.091 120.300 -0.213 0.000 2.624 622 Y HA 0.657 5.205 4.550 -0.004 0.000 0.334 622 Y C 0.513 176.254 175.900 -0.265 0.000 1.155 622 Y CA -0.538 57.273 58.100 -0.481 0.000 1.046 622 Y CB 2.173 40.315 38.460 -0.530 0.000 1.316 622 Y HN 0.830 nan 8.280 nan 0.000 0.457 623 G N 1.147 109.350 108.800 -0.995 0.000 2.539 623 G HA2 0.421 4.379 3.960 -0.004 0.000 0.258 623 G HA3 0.421 4.379 3.960 -0.004 0.000 0.258 623 G C -1.143 173.210 174.900 -0.912 0.000 1.202 623 G CA -0.490 43.806 45.100 -1.340 0.000 0.851 623 G HN 0.459 nan 8.290 nan 0.000 0.556 624 S N 0.016 115.340 115.700 -0.627 0.000 2.520 624 S HA 0.765 5.233 4.470 -0.004 0.000 0.324 624 S C 0.349 174.823 174.600 -0.209 0.000 1.069 624 S CA 0.229 58.234 58.200 -0.326 0.000 1.121 624 S CB 0.870 63.957 63.200 -0.189 0.000 0.971 624 S HN 1.626 nan 8.310 nan 0.000 0.463 625 G N 2.134 110.841 108.800 -0.155 0.000 2.326 625 G HA2 0.131 4.089 3.960 -0.004 0.000 0.413 625 G HA3 0.131 4.089 3.960 -0.004 0.000 0.413 625 G C -1.524 173.473 174.900 0.162 0.000 1.444 625 G CA -1.178 43.950 45.100 0.047 0.000 1.002 625 G HN 0.557 nan 8.290 nan 0.000 0.649 626 L N 0.477 121.798 121.223 0.164 0.000 2.421 626 L HA 0.377 4.715 4.340 -0.004 0.000 0.263 626 L C 0.311 177.271 176.870 0.151 0.000 1.122 626 L CA -0.812 54.150 54.840 0.203 0.000 0.804 626 L CB 0.655 42.785 42.059 0.119 0.000 1.150 626 L HN 0.553 nan 8.230 nan 0.000 0.457 627 D N 1.120 121.563 120.400 0.072 0.000 2.443 627 D HA 0.403 5.040 4.640 -0.004 0.000 0.239 627 D C 0.645 176.624 176.300 -0.536 0.000 1.136 627 D CA 1.283 55.072 54.000 -0.350 0.000 0.879 627 D CB 0.697 41.393 40.800 -0.173 0.000 1.195 627 D HN 0.803 nan 8.370 nan 0.000 0.443 628 G N 2.141 110.498 108.800 -0.739 0.000 2.615 628 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.218 628 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.218 628 G C -2.468 172.208 174.900 -0.375 0.000 1.339 628 G CA -0.774 43.856 45.100 -0.784 0.000 0.884 628 G HN 0.507 nan 8.290 nan 0.000 0.559 629 P HA 0.269 nan 4.420 nan 0.000 0.225 629 P C -0.319 176.896 177.300 -0.141 0.000 1.813 629 P CA -0.088 62.900 63.100 -0.187 0.000 1.013 629 P CB 0.190 31.795 31.700 -0.157 0.000 1.961 630 D N 2.127 122.458 120.400 -0.114 0.000 2.364 630 D HA 0.316 4.954 4.640 -0.004 0.000 0.236 630 D C -0.196 176.070 176.300 -0.057 0.000 1.221 630 D CA 0.457 54.424 54.000 -0.054 0.000 0.891 630 D CB 0.701 41.499 40.800 -0.003 0.000 1.190 630 D HN 0.343 nan 8.370 nan 0.000 0.449 631 A N 0.756 123.559 122.820 -0.029 0.000 2.612 631 A HA 0.615 4.933 4.320 -0.004 0.000 0.293 631 A C -0.991 176.591 177.584 -0.004 0.000 1.075 631 A CA -0.441 51.585 52.037 -0.017 0.000 0.680 631 A CB 1.670 20.631 19.000 -0.065 0.000 1.279 631 A HN 0.453 nan 8.150 nan 0.000 0.411 632 S N -0.627 115.091 115.700 0.030 0.000 2.671 632 S HA 0.778 5.246 4.470 -0.004 0.000 0.277 632 S C -1.506 173.091 174.600 -0.006 0.000 1.165 632 S CA -0.194 57.991 58.200 -0.025 0.000 0.822 632 S CB 1.834 64.999 63.200 -0.058 0.000 1.150 632 S HN 1.031 nan 8.310 nan 0.000 0.479 633 E N -0.056 120.111 120.200 -0.056 0.000 2.366 633 E HA 0.698 5.046 4.350 -0.004 0.000 0.278 633 E C -1.636 174.887 176.600 -0.128 0.000 0.923 633 E CA -0.820 55.557 56.400 -0.039 0.000 0.761 633 E CB 1.959 31.650 29.700 -0.016 0.000 1.231 633 E HN 0.869 nan 8.360 nan 0.000 0.443 634 A N 2.854 125.628 122.820 -0.077 0.000 2.572 634 A HA 0.712 5.030 4.320 -0.004 0.000 0.295 634 A C -1.988 175.623 177.584 0.046 0.000 1.072 634 A CA -0.765 51.195 52.037 -0.127 0.000 0.691 634 A CB 1.118 20.122 19.000 0.007 0.000 1.291 634 A HN 0.500 nan 8.150 nan 0.000 0.404 635 W N 0.450 121.837 121.300 0.145 0.000 2.587 635 W HA 0.685 5.343 4.660 -0.004 0.000 0.324 635 W C -0.039 176.612 176.519 0.221 0.000 1.040 635 W CA -1.331 56.095 57.345 0.135 0.000 1.222 635 W CB 1.663 31.141 29.460 0.031 0.000 1.381 635 W HN 1.025 nan 8.180 nan 0.000 0.483 636 A N 2.438 125.486 122.820 0.378 0.000 2.287 636 A HA 0.586 4.904 4.320 -0.004 0.000 0.317 636 A C -0.691 177.049 177.584 0.259 0.000 1.220 636 A CA -0.560 51.640 52.037 0.272 0.000 0.835 636 A CB 1.059 20.164 19.000 0.175 0.000 1.180 636 A HN 0.608 nan 8.150 nan 0.000 0.500 637 E N 2.758 123.119 120.200 0.269 0.000 2.224 637 E HA 0.450 4.798 4.350 -0.004 0.000 0.265 637 E C -1.556 175.150 176.600 0.177 0.000 0.878 637 E CA -0.760 55.787 56.400 0.245 0.000 0.759 637 E CB 1.300 31.224 29.700 0.373 0.000 1.164 637 E HN 0.604 nan 8.360 nan 0.000 0.414 638 L N 4.744 126.071 121.223 0.172 0.000 2.313 638 L HA 0.305 4.643 4.340 -0.004 0.000 0.282 638 L C -0.743 176.231 176.870 0.173 0.000 1.092 638 L CA 0.312 55.251 54.840 0.165 0.000 0.831 638 L CB 0.306 42.485 42.059 0.200 0.000 1.159 638 L HN 0.539 nan 8.230 nan 0.000 0.442 639 N N 3.203 121.922 118.700 0.031 0.000 2.434 639 N HA 0.443 5.181 4.740 -0.004 0.000 0.266 639 N C 0.923 176.106 175.510 -0.544 0.000 1.223 639 N CA 0.008 52.973 53.050 -0.142 0.000 0.972 639 N CB 0.912 39.340 38.487 -0.097 0.000 1.207 639 N HN 0.761 nan 8.380 nan 0.000 0.525 640 A N 0.434 122.712 122.820 -0.903 0.000 2.067 640 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 640 A C 1.102 178.387 177.584 -0.498 0.000 1.158 640 A CA 1.511 52.759 52.037 -1.315 0.000 0.661 640 A CB -0.465 18.060 19.000 -0.792 0.000 0.801 640 A HN 0.846 nan 8.150 nan 0.000 0.452 641 D N -2.447 117.789 120.400 -0.274 0.000 2.325 641 D HA 0.306 4.944 4.640 -0.004 0.000 0.225 641 D C 1.113 177.369 176.300 -0.074 0.000 1.096 641 D CA 0.744 54.669 54.000 -0.125 0.000 0.844 641 D CB -0.489 40.262 40.800 -0.082 0.000 0.925 641 D HN 0.654 nan 8.370 nan 0.000 0.513 642 G N 0.189 108.941 108.800 -0.079 0.000 2.225 642 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.254 642 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.254 642 G C 0.614 175.512 174.900 -0.005 0.000 0.988 642 G CA 0.534 45.629 45.100 -0.008 0.000 0.625 642 G HN 0.792 nan 8.290 nan 0.000 0.527 643 T N -0.842 113.698 114.554 -0.023 0.000 2.766 643 T HA 0.659 5.007 4.350 -0.004 0.000 0.295 643 T C 0.314 175.015 174.700 0.002 0.000 1.024 643 T CA -0.094 62.001 62.100 -0.009 0.000 1.018 643 T CB 1.831 70.689 68.868 -0.017 0.000 1.002 643 T HN 0.635 nan 8.240 nan 0.000 0.532 644 I N 0.833 121.409 120.570 0.010 0.000 2.466 644 I HA 0.289 4.457 4.170 -0.004 0.000 0.289 644 I C -0.166 175.957 176.117 0.010 0.000 1.026 644 I CA -0.776 60.541 61.300 0.028 0.000 1.078 644 I CB 2.401 40.421 38.000 0.033 0.000 1.249 644 I HN 0.687 nan 8.210 nan 0.000 0.429 645 T N 5.595 120.152 114.554 0.006 0.000 2.767 645 T HA 0.366 4.714 4.350 -0.004 0.000 0.284 645 T C -0.164 174.496 174.700 -0.066 0.000 0.973 645 T CA -0.386 61.651 62.100 -0.105 0.000 0.996 645 T CB 1.399 70.118 68.868 -0.249 0.000 0.927 645 T HN 0.159 nan 8.240 nan 0.000 0.456 646 V N 5.988 125.869 119.914 -0.055 0.000 2.318 646 V HA 0.214 4.331 4.120 -0.004 0.000 0.271 646 V C 0.257 176.351 176.094 0.001 0.000 1.030 646 V CA -0.814 61.517 62.300 0.051 0.000 0.844 646 V CB -0.055 31.821 31.823 0.087 0.000 1.015 646 V HN 0.846 nan 8.190 nan 0.000 0.460 647 H N 3.960 123.079 119.070 0.081 0.000 2.723 647 H HA 0.513 5.067 4.556 -0.004 0.000 0.294 647 H C 0.409 175.615 175.328 -0.204 0.000 1.079 647 H CA -0.026 56.009 56.048 -0.021 0.000 1.411 647 H CB 1.517 31.316 29.762 0.061 0.000 1.439 647 H HN 0.729 nan 8.280 nan 0.000 0.474 648 T N -1.003 113.534 114.554 -0.028 0.000 2.816 648 T HA 0.556 4.903 4.350 -0.004 0.000 0.299 648 T C 0.098 174.798 174.700 0.001 0.000 1.230 648 T CA -0.961 61.101 62.100 -0.063 0.000 1.007 648 T CB 1.673 70.591 68.868 0.083 0.000 1.289 648 T HN 0.463 nan 8.240 nan 0.000 0.508 649 A N 0.697 123.523 122.820 0.010 0.000 3.012 649 A HA 0.366 4.684 4.320 -0.004 0.000 0.295 649 A C -0.156 177.511 177.584 0.138 0.000 1.338 649 A CA -0.674 51.417 52.037 0.090 0.000 0.981 649 A CB -0.766 18.326 19.000 0.153 0.000 1.091 649 A HN 0.702 nan 8.150 nan 0.000 0.602 650 W N 2.240 123.505 121.300 -0.059 0.000 2.659 650 W HA 0.354 5.011 4.660 -0.004 0.000 0.342 650 W C -0.780 175.693 176.519 -0.076 0.000 1.287 650 W CA -0.744 56.559 57.345 -0.071 0.000 1.460 650 W CB -0.332 29.074 29.460 -0.089 0.000 1.503 650 W HN 0.404 nan 8.180 nan 0.000 0.483 651 E N 3.156 123.526 120.200 0.283 0.000 2.316 651 E HA 0.001 4.349 4.350 -0.004 0.000 0.275 651 E C -0.536 176.125 176.600 0.101 0.000 1.029 651 E CA 0.165 56.632 56.400 0.111 0.000 0.871 651 E CB 0.640 30.324 29.700 -0.027 0.000 1.022 651 E HN 0.102 nan 8.360 nan 0.000 0.418 652 D N 1.683 122.089 120.400 0.010 0.000 2.443 652 D HA 0.085 4.723 4.640 -0.004 0.000 0.221 652 D C 0.268 176.588 176.300 0.033 0.000 1.097 652 D CA -0.191 53.798 54.000 -0.018 0.000 0.865 652 D CB 0.256 40.971 40.800 -0.143 0.000 1.034 652 D HN 0.526 nan 8.370 nan 0.000 0.511 653 H N 2.429 121.462 119.070 -0.063 0.000 2.521 653 H HA 0.041 4.595 4.556 -0.003 0.000 0.286 653 H C 1.300 176.563 175.328 -0.109 0.000 1.034 653 H CA 0.870 56.839 56.048 -0.131 0.000 1.278 653 H CB 0.782 30.394 29.762 -0.249 0.000 1.386 653 H HN 0.655 nan 8.280 nan 0.000 0.567 654 G N 0.787 109.627 108.800 0.067 0.000 2.296 654 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.188 654 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.188 654 G C 1.304 176.190 174.900 -0.023 0.000 1.000 654 G CA 0.346 45.467 45.100 0.035 0.000 0.672 654 G HN 0.420 nan 8.290 nan 0.000 0.483 655 Q N 1.381 121.155 119.800 -0.043 0.000 2.224 655 Q HA 0.299 4.637 4.340 -0.004 0.000 0.203 655 Q C 1.493 177.428 176.000 -0.109 0.000 0.970 655 Q CA 2.174 57.938 55.803 -0.065 0.000 0.865 655 Q CB -0.202 28.500 28.738 -0.060 0.000 0.922 655 Q HN 1.868 nan 8.270 nan 0.000 0.445 656 G N -0.011 108.674 108.800 -0.192 0.000 2.244 656 G HA2 0.054 4.012 3.960 -0.004 0.000 0.163 656 G HA3 0.054 4.012 3.960 -0.004 0.000 0.163 656 G C 0.662 175.204 174.900 -0.597 0.000 1.064 656 G CA 0.224 45.131 45.100 -0.323 0.000 0.757 656 G HN 0.552 nan 8.290 nan 0.000 0.484 657 A N 0.868 123.231 122.820 -0.763 0.000 1.940 657 A HA 0.005 4.323 4.320 -0.004 0.000 0.219 657 A C 2.268 179.036 177.584 -1.360 0.000 1.176 657 A CA 2.515 53.660 52.037 -1.488 0.000 0.631 657 A CB -0.330 17.999 19.000 -1.118 0.000 0.814 657 A HN 0.755 nan 8.150 nan 0.000 0.446 658 D N 0.269 119.986 120.400 -1.139 0.000 2.084 658 D HA -0.174 4.464 4.640 -0.004 0.000 0.194 658 D C 1.671 177.523 176.300 -0.747 0.000 0.990 658 D CA 1.536 54.763 54.000 -1.289 0.000 0.826 658 D CB -0.807 39.103 40.800 -1.482 0.000 0.971 658 D HN 0.396 nan 8.370 nan 0.000 0.453 659 I N 1.256 121.490 120.570 -0.561 0.000 2.546 659 I HA 0.107 4.274 4.170 -0.004 0.000 0.255 659 I C 2.227 178.147 176.117 -0.327 0.000 1.163 659 I CA 1.182 62.279 61.300 -0.339 0.000 1.457 659 I CB -0.571 37.275 38.000 -0.258 0.000 1.092 659 I HN 0.085 nan 8.210 nan 0.000 0.434 660 G N -0.436 108.058 108.800 -0.509 0.000 2.418 660 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.217 660 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.217 660 G C 1.799 176.593 174.900 -0.177 0.000 1.158 660 G CA 1.009 45.894 45.100 -0.359 0.000 0.771 660 G HN 0.493 nan 8.290 nan 0.000 0.545 661 C N -0.409 118.629 119.300 -0.435 0.000 2.453 661 C HA 0.035 4.493 4.460 -0.004 0.000 0.277 661 C C 3.126 178.131 174.990 0.024 0.000 1.262 661 C CA 0.897 59.886 59.018 -0.048 0.000 1.718 661 C CB -0.799 26.874 27.740 -0.112 0.000 2.031 661 C HN 0.279 nan 8.230 nan 0.000 0.480 662 V N 0.778 120.657 119.914 -0.057 0.000 2.358 662 V HA -0.073 4.045 4.120 -0.004 0.000 0.246 662 V C 2.587 178.710 176.094 0.050 0.000 1.047 662 V CA 2.371 64.678 62.300 0.010 0.000 1.035 662 V CB -1.357 30.460 31.823 -0.011 0.000 0.658 662 V HN 0.684 nan 8.190 nan 0.000 0.452 663 G N -0.759 108.059 108.800 0.029 0.000 2.408 663 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.217 663 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.217 663 G C 1.698 176.809 174.900 0.352 0.000 1.150 663 G CA 1.409 46.565 45.100 0.095 0.000 0.776 663 G HN 0.469 nan 8.290 nan 0.000 0.542 664 T N 1.566 116.359 114.554 0.399 0.000 2.812 664 T HA 0.092 4.440 4.350 -0.004 0.000 0.264 664 T C 2.831 177.736 174.700 0.341 0.000 1.042 664 T CA 1.345 63.772 62.100 0.546 0.000 1.140 664 T CB -0.306 68.860 68.868 0.496 0.000 0.870 664 T HN 0.338 nan 8.240 nan 0.000 0.445 665 A N 1.408 124.368 122.820 0.233 0.000 1.902 665 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 665 A C 2.152 179.795 177.584 0.098 0.000 1.181 665 A CA 1.625 53.751 52.037 0.149 0.000 0.623 665 A CB -0.953 18.117 19.000 0.117 0.000 0.818 665 A HN 0.636 nan 8.150 nan 0.000 0.443 666 H N -0.240 118.847 119.070 0.027 0.000 2.319 666 H HA -0.183 4.370 4.556 -0.004 0.000 0.299 666 H C 2.088 177.375 175.328 -0.067 0.000 1.092 666 H CA 2.237 58.264 56.048 -0.036 0.000 1.302 666 H CB -0.049 29.665 29.762 -0.080 0.000 1.373 666 H HN 0.533 nan 8.280 nan 0.000 0.497 667 E N 0.649 120.856 120.200 0.011 0.000 2.077 667 E HA -0.087 4.261 4.350 -0.004 0.000 0.193 667 E C 2.281 178.703 176.600 -0.296 0.000 0.989 667 E CA 1.478 57.702 56.400 -0.292 0.000 0.800 667 E CB -0.457 28.801 29.700 -0.737 0.000 0.746 667 E HN 0.495 nan 8.360 nan 0.000 0.452 668 A N -0.045 122.756 122.820 -0.032 0.000 2.015 668 A HA -0.035 4.283 4.320 -0.004 0.000 0.219 668 A C 2.038 179.601 177.584 -0.035 0.000 1.163 668 A CA 1.005 53.102 52.037 0.099 0.000 0.646 668 A CB -0.346 18.759 19.000 0.175 0.000 0.806 668 A HN 0.337 nan 8.150 nan 0.000 0.448 669 L N -1.215 119.936 121.223 -0.120 0.000 2.592 669 L HA 0.083 4.421 4.340 -0.004 0.000 0.227 669 L C 2.282 179.003 176.870 -0.249 0.000 1.127 669 L CA -0.114 54.624 54.840 -0.170 0.000 0.884 669 L CB -0.194 41.764 42.059 -0.167 0.000 1.065 669 L HN 0.332 nan 8.230 nan 0.000 0.457 670 R N 0.753 121.087 120.500 -0.277 0.000 2.119 670 R HA -0.202 4.136 4.340 -0.004 0.000 0.246 670 R C -0.369 175.831 176.300 -0.166 0.000 1.146 670 R CA 1.642 57.586 56.100 -0.259 0.000 0.962 670 R CB -1.681 28.492 30.300 -0.212 0.000 0.863 670 R HN 0.330 nan 8.270 nan 0.000 0.442 671 P HA -0.169 nan 4.420 nan 0.000 0.218 671 P C 1.126 178.359 177.300 -0.112 0.000 1.146 671 P CA 1.388 64.466 63.100 -0.037 0.000 0.813 671 P CB 0.014 31.742 31.700 0.047 0.000 0.778 672 M N -2.118 117.273 119.600 -0.347 0.000 2.428 672 M HA 0.264 4.742 4.480 -0.004 0.000 0.239 672 M C 0.406 176.542 176.300 -0.273 0.000 1.121 672 M CA 0.456 55.405 55.300 -0.586 0.000 1.019 672 M CB -0.019 32.051 32.600 -0.883 0.000 1.485 672 M HN 0.025 nan 8.290 nan 0.000 0.484 673 G N 1.718 110.402 108.800 -0.193 0.000 2.298 673 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.287 673 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.287 673 G C -0.411 174.420 174.900 -0.115 0.000 1.075 673 G CA 0.090 45.117 45.100 -0.122 0.000 0.960 673 G HN 0.342 nan 8.290 nan 0.000 0.502 674 V N 0.729 120.539 119.914 -0.172 0.000 2.408 674 V HA 0.638 4.756 4.120 -0.004 0.000 0.267 674 V C 1.123 177.200 176.094 -0.027 0.000 1.047 674 V CA -0.248 61.987 62.300 -0.108 0.000 0.937 674 V CB 0.970 32.718 31.823 -0.125 0.000 0.999 674 V HN 1.167 nan 8.190 nan 0.000 0.472 675 A N 8.600 131.443 122.820 0.040 0.000 2.445 675 A HA 0.427 4.745 4.320 -0.004 0.000 0.242 675 A C -0.693 176.961 177.584 0.117 0.000 1.075 675 A CA -0.935 51.163 52.037 0.101 0.000 0.777 675 A CB 0.052 19.092 19.000 0.067 0.000 1.013 675 A HN 0.692 nan 8.150 nan 0.000 0.493 676 P HA -0.198 nan 4.420 nan 0.000 0.218 676 P C 1.010 178.326 177.300 0.027 0.000 1.149 676 P CA 1.512 64.575 63.100 -0.063 0.000 0.817 676 P CB 0.053 31.377 31.700 -0.627 0.000 0.785 677 E N 1.347 121.597 120.200 0.082 0.000 2.409 677 E HA -0.149 4.199 4.350 -0.004 0.000 0.198 677 E C 1.212 177.855 176.600 0.071 0.000 1.024 677 E CA 0.898 57.365 56.400 0.112 0.000 0.861 677 E CB -0.539 29.233 29.700 0.121 0.000 0.788 677 E HN 0.299 nan 8.360 nan 0.000 0.521 678 K N 0.674 121.108 120.400 0.056 0.000 2.444 678 K HA 0.264 4.582 4.320 -0.004 0.000 0.193 678 K C 0.394 177.012 176.600 0.030 0.000 1.024 678 K CA 0.050 56.358 56.287 0.035 0.000 1.077 678 K CB 0.377 32.893 32.500 0.027 0.000 0.833 678 K HN 0.166 nan 8.250 nan 0.000 0.517 679 I N 1.910 122.507 120.570 0.045 0.000 2.339 679 I HA 0.153 4.321 4.170 -0.004 0.000 0.290 679 I C -0.442 175.703 176.117 0.047 0.000 0.994 679 I CA -0.693 60.633 61.300 0.043 0.000 1.191 679 I CB 1.324 39.359 38.000 0.060 0.000 1.343 679 I HN -0.159 nan 8.210 nan 0.000 0.458 680 K N 6.319 126.723 120.400 0.008 0.000 2.203 680 K HA 0.615 4.933 4.320 -0.004 0.000 0.251 680 K C -0.770 175.799 176.600 -0.053 0.000 0.944 680 K CA -0.584 55.673 56.287 -0.050 0.000 0.829 680 K CB 1.972 34.398 32.500 -0.124 0.000 1.125 680 K HN 0.433 nan 8.250 nan 0.000 0.430 681 F N -1.359 118.499 119.950 -0.153 0.000 2.557 681 F HA 0.679 5.203 4.527 -0.004 0.000 0.336 681 F C -0.177 175.486 175.800 -0.229 0.000 1.058 681 F CA -0.912 56.961 58.000 -0.212 0.000 0.988 681 F CB 1.219 40.040 39.000 -0.299 0.000 1.275 681 F HN 0.444 nan 8.300 nan 0.000 0.488 682 T N -1.838 112.642 114.554 -0.124 0.000 2.863 682 T HA 0.443 4.791 4.350 -0.004 0.000 0.285 682 T C -1.214 173.474 174.700 -0.020 0.000 1.009 682 T CA -0.666 61.350 62.100 -0.140 0.000 0.989 682 T CB 0.778 69.638 68.868 -0.012 0.000 1.004 682 T HN 0.663 nan 8.240 nan 0.000 0.455 683 W N 2.364 123.698 121.300 0.055 0.000 2.170 683 W HA 0.409 5.067 4.660 -0.003 0.000 0.336 683 W C -2.293 174.273 176.519 0.078 0.000 1.283 683 W CA -1.754 55.661 57.345 0.117 0.000 1.224 683 W CB -0.090 29.421 29.460 0.085 0.000 1.132 683 W HN 0.481 nan 8.180 nan 0.000 0.571 684 P HA -0.003 nan 4.420 nan 0.000 0.271 684 P C -0.540 176.812 177.300 0.087 0.000 1.220 684 P CA 0.094 63.283 63.100 0.149 0.000 0.768 684 P CB 0.570 32.334 31.700 0.107 0.000 0.848 685 N N 1.672 120.397 118.700 0.042 0.000 2.542 685 N HA 0.066 4.804 4.740 -0.004 0.000 0.288 685 N C 0.515 175.973 175.510 -0.087 0.000 1.115 685 N CA -0.257 52.785 53.050 -0.013 0.000 0.924 685 N CB 1.316 39.851 38.487 0.081 0.000 1.526 685 N HN 0.242 nan 8.380 nan 0.000 0.515 686 T N 0.181 114.585 114.554 -0.250 0.000 3.035 686 T HA 0.058 4.406 4.350 -0.004 0.000 0.268 686 T C 1.498 176.145 174.700 -0.089 0.000 1.109 686 T CA 1.046 62.902 62.100 -0.407 0.000 1.119 686 T CB 0.125 68.674 68.868 -0.532 0.000 0.900 686 T HN 0.416 nan 8.240 nan 0.000 0.503 687 A N 1.831 124.632 122.820 -0.031 0.000 1.984 687 A HA 0.210 4.528 4.320 -0.004 0.000 0.214 687 A C 2.359 180.033 177.584 0.150 0.000 1.173 687 A CA 1.195 53.262 52.037 0.049 0.000 0.673 687 A CB -0.345 18.676 19.000 0.035 0.000 0.830 687 A HN 0.656 nan 8.150 nan 0.000 0.453 688 T N -3.255 111.406 114.554 0.177 0.000 3.111 688 T HA 0.282 4.630 4.350 -0.004 0.000 0.284 688 T C 0.348 175.239 174.700 0.319 0.000 0.983 688 T CA 0.583 62.845 62.100 0.269 0.000 0.900 688 T CB -0.433 68.577 68.868 0.238 0.000 1.132 688 T HN 0.487 nan 8.240 nan 0.000 0.531 689 T N 0.506 115.167 114.554 0.177 0.000 2.908 689 T HA 0.727 5.075 4.350 -0.004 0.000 0.290 689 T C -3.264 171.335 174.700 -0.168 0.000 1.034 689 T CA -2.178 59.870 62.100 -0.087 0.000 1.010 689 T CB 2.333 71.198 68.868 -0.005 0.000 1.068 689 T HN -0.103 nan 8.240 nan 0.000 0.481 690 P HA 0.208 nan 4.420 nan 0.000 0.274 690 P C -0.485 176.633 177.300 -0.304 0.000 1.246 690 P CA -0.542 62.328 63.100 -0.383 0.000 0.795 690 P CB 0.434 31.711 31.700 -0.704 0.000 1.006 691 N N 0.533 118.967 118.700 -0.444 0.000 2.671 691 N HA 0.025 4.763 4.740 -0.004 0.000 0.274 691 N C 0.495 175.770 175.510 -0.392 0.000 1.188 691 N CA 0.330 52.891 53.050 -0.815 0.000 1.065 691 N CB -0.859 37.236 38.487 -0.653 0.000 1.415 691 N HN 0.103 nan 8.380 nan 0.000 0.511 692 S N 0.756 116.286 115.700 -0.284 0.000 2.522 692 S HA 0.236 4.704 4.470 -0.004 0.000 0.227 692 S C 0.851 175.353 174.600 -0.164 0.000 0.986 692 S CA 0.341 58.430 58.200 -0.185 0.000 0.929 692 S CB -0.476 62.641 63.200 -0.139 0.000 0.769 692 S HN 0.882 nan 8.310 nan 0.000 0.529 693 G N 2.068 110.774 108.800 -0.157 0.000 2.707 693 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.686 693 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.686 693 G C -3.434 171.410 174.900 -0.095 0.000 1.315 693 G CA -1.005 44.026 45.100 -0.115 0.000 0.832 693 G HN 0.115 nan 8.290 nan 0.000 0.573 694 P HA 0.421 nan 4.420 nan 0.000 0.276 694 P C -0.007 177.288 177.300 -0.008 0.000 1.244 694 P CA -0.277 62.758 63.100 -0.109 0.000 0.801 694 P CB 1.238 32.809 31.700 -0.214 0.000 1.006 695 S N 0.552 116.276 115.700 0.040 0.000 4.120 695 S HA 0.447 4.915 4.470 -0.004 0.000 0.196 695 S C 0.643 175.411 174.600 0.279 0.000 1.447 695 S CA -0.321 57.975 58.200 0.160 0.000 0.939 695 S CB -0.833 62.534 63.200 0.279 0.000 1.496 695 S HN 0.696 nan 8.310 nan 0.000 0.460 696 G N -0.487 108.436 108.800 0.205 0.000 2.574 696 G HA2 0.579 4.537 3.960 -0.004 0.000 0.299 696 G HA3 0.579 4.537 3.960 -0.004 0.000 0.299 696 G C 0.501 175.387 174.900 -0.023 0.000 1.298 696 G CA -0.330 44.829 45.100 0.099 0.000 0.952 696 G HN 0.687 nan 8.290 nan 0.000 0.477 697 G N -0.268 108.485 108.800 -0.078 0.000 2.198 697 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.260 697 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.260 697 G C 0.792 175.661 174.900 -0.051 0.000 1.025 697 G CA 0.861 45.943 45.100 -0.031 0.000 0.769 697 G HN 1.918 nan 8.290 nan 0.000 0.507 698 S N -1.883 113.804 115.700 -0.022 0.000 3.559 698 S HA -0.296 4.172 4.470 -0.004 0.000 0.369 698 S C 1.752 176.302 174.600 -0.084 0.000 0.987 698 S CA 1.929 60.106 58.200 -0.039 0.000 1.187 698 S CB -0.867 62.320 63.200 -0.021 0.000 0.914 698 S HN 1.435 nan 8.310 nan 0.000 0.480 699 R N -0.431 120.013 120.500 -0.094 0.000 2.307 699 R HA 0.223 4.561 4.340 -0.004 0.000 0.200 699 R C 1.614 177.778 176.300 -0.227 0.000 0.893 699 R CA -0.240 55.782 56.100 -0.130 0.000 1.042 699 R CB -0.070 30.177 30.300 -0.089 0.000 1.059 699 R HN 0.320 nan 8.270 nan 0.000 0.530 700 Q N 1.209 120.813 119.800 -0.327 0.000 2.137 700 Q HA -0.131 4.207 4.340 -0.004 0.000 0.198 700 Q C 1.836 177.319 176.000 -0.863 0.000 0.960 700 Q CA 1.480 56.827 55.803 -0.759 0.000 0.847 700 Q CB -0.017 27.948 28.738 -1.287 0.000 0.915 700 Q HN 0.302 nan 8.270 nan 0.000 0.448 701 Q N 0.747 120.289 119.800 -0.431 0.000 2.096 701 Q HA -0.115 4.223 4.340 -0.004 0.000 0.204 701 Q C 1.957 177.823 176.000 -0.222 0.000 0.982 701 Q CA 1.502 57.192 55.803 -0.188 0.000 0.850 701 Q CB -0.186 28.588 28.738 0.060 0.000 0.901 701 Q HN 0.164 nan 8.270 nan 0.000 0.422 702 V N -0.307 119.470 119.914 -0.229 0.000 2.255 702 V HA -0.202 3.916 4.120 -0.004 0.000 0.243 702 V C 2.235 178.114 176.094 -0.358 0.000 1.038 702 V CA 1.789 63.931 62.300 -0.263 0.000 1.008 702 V CB -0.462 31.259 31.823 -0.171 0.000 0.645 702 V HN 0.400 nan 8.190 nan 0.000 0.449 703 M N -0.388 119.060 119.600 -0.253 0.000 2.134 703 M HA -0.062 4.416 4.480 -0.004 0.000 0.262 703 M C 2.287 178.467 176.300 -0.200 0.000 1.076 703 M CA 1.848 57.075 55.300 -0.122 0.000 1.143 703 M CB -1.637 30.928 32.600 -0.057 0.000 1.346 703 M HN 0.330 nan 8.290 nan 0.000 0.421 704 T N 0.544 114.878 114.554 -0.367 0.000 2.857 704 T HA 0.007 4.355 4.350 -0.004 0.000 0.266 704 T C 1.874 176.392 174.700 -0.303 0.000 1.048 704 T CA 1.346 63.224 62.100 -0.370 0.000 1.139 704 T CB -0.607 67.913 68.868 -0.579 0.000 0.874 704 T HN 0.583 nan 8.240 nan 0.000 0.455 705 G N 2.069 110.646 108.800 -0.372 0.000 2.440 705 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.218 705 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.218 705 G C 1.696 176.453 174.900 -0.238 0.000 1.154 705 G CA 0.647 45.658 45.100 -0.148 0.000 0.767 705 G HN 0.372 nan 8.290 nan 0.000 0.552 706 N N 1.017 119.458 118.700 -0.432 0.000 2.188 706 N HA -0.040 4.697 4.740 -0.004 0.000 0.184 706 N C 2.533 177.865 175.510 -0.296 0.000 1.018 706 N CA 1.176 53.851 53.050 -0.624 0.000 0.858 706 N CB -0.373 37.268 38.487 -1.409 0.000 0.989 706 N HN 0.295 nan 8.380 nan 0.000 0.426 707 A N 1.048 123.791 122.820 -0.128 0.000 1.933 707 A HA -0.049 4.269 4.320 -0.004 0.000 0.218 707 A C 2.327 179.915 177.584 0.006 0.000 1.175 707 A CA 0.772 52.814 52.037 0.009 0.000 0.628 707 A CB -0.549 18.464 19.000 0.022 0.000 0.814 707 A HN 0.215 nan 8.150 nan 0.000 0.444 708 I N -0.923 119.643 120.570 -0.006 0.000 2.179 708 I HA -0.273 3.895 4.170 -0.004 0.000 0.242 708 I C 2.704 178.844 176.117 0.038 0.000 1.088 708 I CA 1.735 63.067 61.300 0.054 0.000 1.357 708 I CB -0.341 37.727 38.000 0.112 0.000 1.051 708 I HN 0.403 nan 8.210 nan 0.000 0.409 709 R N 0.920 121.398 120.500 -0.036 0.000 2.096 709 R HA -0.188 4.150 4.340 -0.004 0.000 0.240 709 R C 2.258 178.540 176.300 -0.030 0.000 1.139 709 R CA 2.034 58.093 56.100 -0.069 0.000 0.952 709 R CB -0.315 29.791 30.300 -0.324 0.000 0.854 709 R HN 0.173 nan 8.270 nan 0.000 0.436 710 V N 1.059 120.956 119.914 -0.028 0.000 2.358 710 V HA -0.201 3.917 4.120 -0.004 0.000 0.246 710 V C 2.551 178.684 176.094 0.065 0.000 1.047 710 V CA 1.844 64.163 62.300 0.031 0.000 1.035 710 V CB -0.751 31.121 31.823 0.081 0.000 0.658 710 V HN 0.583 nan 8.190 nan 0.000 0.452 711 A N -0.980 121.890 122.820 0.083 0.000 1.908 711 A HA -0.271 4.047 4.320 -0.004 0.000 0.218 711 A C 2.362 180.008 177.584 0.104 0.000 1.181 711 A CA 2.309 54.417 52.037 0.118 0.000 0.627 711 A CB -1.138 17.956 19.000 0.156 0.000 0.818 711 A HN 0.591 nan 8.150 nan 0.000 0.445 712 C N -0.688 118.663 119.300 0.085 0.000 2.446 712 C HA -0.076 4.382 4.460 -0.004 0.000 0.277 712 C C 2.633 177.657 174.990 0.057 0.000 1.275 712 C CA 1.108 60.168 59.018 0.070 0.000 1.727 712 C CB -1.326 26.452 27.740 0.063 0.000 2.010 712 C HN 0.691 nan 8.230 nan 0.000 0.486 713 E N 1.031 121.263 120.200 0.054 0.000 2.118 713 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 713 E C 1.699 178.338 176.600 0.066 0.000 0.992 713 E CA 1.144 57.576 56.400 0.054 0.000 0.804 713 E CB -0.213 29.513 29.700 0.043 0.000 0.741 713 E HN 0.615 nan 8.360 nan 0.000 0.458 714 N N 0.624 119.367 118.700 0.071 0.000 2.270 714 N HA -0.106 4.632 4.740 -0.004 0.000 0.181 714 N C 1.771 177.332 175.510 0.085 0.000 1.016 714 N CA 0.503 53.599 53.050 0.076 0.000 0.870 714 N CB -0.152 38.382 38.487 0.079 0.000 0.979 714 N HN 0.108 nan 8.380 nan 0.000 0.431 715 L N 0.908 122.184 121.223 0.088 0.000 2.093 715 L HA 0.048 4.385 4.340 -0.004 0.000 0.208 715 L C 1.865 178.793 176.870 0.098 0.000 1.085 715 L CA 1.117 56.012 54.840 0.093 0.000 0.755 715 L CB -0.463 41.651 42.059 0.090 0.000 0.904 715 L HN 0.056 nan 8.230 nan 0.000 0.435 716 L N -0.495 120.779 121.223 0.085 0.000 2.012 716 L HA -0.260 4.077 4.340 -0.004 0.000 0.210 716 L C 2.626 179.620 176.870 0.206 0.000 1.073 716 L CA 1.705 56.626 54.840 0.134 0.000 0.748 716 L CB -0.695 41.431 42.059 0.111 0.000 0.891 716 L HN 0.243 nan 8.230 nan 0.000 0.431 717 K N 0.048 120.530 120.400 0.137 0.000 2.063 717 K HA -0.171 4.147 4.320 -0.004 0.000 0.208 717 K C 2.190 178.864 176.600 0.123 0.000 1.048 717 K CA 1.462 57.818 56.287 0.115 0.000 0.928 717 K CB -0.348 32.200 32.500 0.079 0.000 0.713 717 K HN 0.305 nan 8.250 nan 0.000 0.442 718 A N 0.764 123.657 122.820 0.121 0.000 2.019 718 A HA -0.158 4.160 4.320 -0.004 0.000 0.219 718 A C 2.179 179.869 177.584 0.177 0.000 1.164 718 A CA 1.341 53.450 52.037 0.120 0.000 0.644 718 A CB -0.603 18.453 19.000 0.095 0.000 0.805 718 A HN 0.419 nan 8.150 nan 0.000 0.449 719 C N -0.223 119.214 119.300 0.227 0.000 2.735 719 C HA 0.166 4.624 4.460 -0.004 0.000 0.271 719 C C 0.857 176.038 174.990 0.319 0.000 1.281 719 C CA -0.752 58.459 59.018 0.321 0.000 1.719 719 C CB -1.037 26.893 27.740 0.318 0.000 2.024 719 C HN 0.547 nan 8.230 nan 0.000 0.566 720 E N 1.978 122.293 120.200 0.192 0.000 2.452 720 E HA 0.054 4.402 4.350 -0.004 0.000 0.261 720 E C -0.175 176.260 176.600 -0.274 0.000 0.987 720 E CA 0.627 56.933 56.400 -0.156 0.000 0.926 720 E CB 0.497 30.124 29.700 -0.122 0.000 0.934 720 E HN 0.504 nan 8.360 nan 0.000 0.452 721 K N 3.863 123.902 120.400 -0.602 0.000 2.143 721 K HA 0.283 4.601 4.320 -0.004 0.000 0.272 721 K C -2.301 174.104 176.600 -0.323 0.000 1.001 721 K CA -1.958 53.908 56.287 -0.701 0.000 0.915 721 K CB 0.592 32.590 32.500 -0.838 0.000 1.047 721 K HN 0.268 nan 8.250 nan 0.000 0.458 722 P HA 0.034 nan 4.420 nan 0.000 0.271 722 P C 0.549 177.778 177.300 -0.118 0.000 1.216 722 P CA 0.298 63.340 63.100 -0.095 0.000 0.771 722 P CB 0.798 32.485 31.700 -0.021 0.000 0.864 723 G N 0.965 109.701 108.800 -0.107 0.000 2.213 723 G HA2 0.144 4.102 3.960 -0.004 0.000 0.236 723 G HA3 0.144 4.102 3.960 -0.004 0.000 0.236 723 G C 0.349 175.174 174.900 -0.125 0.000 0.991 723 G CA 0.253 45.296 45.100 -0.095 0.000 0.629 723 G HN 1.122 nan 8.290 nan 0.000 0.517 724 G N -1.541 107.145 108.800 -0.191 0.000 2.539 724 G HA2 0.591 4.548 3.960 -0.004 0.000 0.686 724 G HA3 0.591 4.548 3.960 -0.004 0.000 0.686 724 G C 0.888 175.595 174.900 -0.321 0.000 1.258 724 G CA 1.068 46.028 45.100 -0.234 0.000 0.846 724 G HN 2.621 nan 8.290 nan 0.000 0.647 725 G N -0.837 107.709 108.800 -0.423 0.000 2.710 725 G HA2 0.410 4.368 3.960 -0.004 0.000 0.668 725 G HA3 0.410 4.368 3.960 -0.004 0.000 0.668 725 G C -0.841 173.574 174.900 -0.808 0.000 1.320 725 G CA 0.138 44.988 45.100 -0.416 0.000 0.860 725 G HN 1.904 nan 8.290 nan 0.000 0.538 726 Y N -1.333 118.868 120.300 -0.164 0.000 2.512 726 Y HA 0.631 5.179 4.550 -0.004 0.000 0.348 726 Y C 0.084 175.893 175.900 -0.152 0.000 0.990 726 Y CA -0.874 57.133 58.100 -0.154 0.000 1.033 726 Y CB 1.664 40.098 38.460 -0.043 0.000 1.259 726 Y HN 0.647 nan 8.280 nan 0.000 0.461 727 Y N 0.852 121.240 120.300 0.147 0.000 2.336 727 Y HA 0.273 4.820 4.550 -0.004 0.000 0.331 727 Y C 1.076 177.046 175.900 0.117 0.000 1.211 727 Y CA -0.789 57.366 58.100 0.093 0.000 1.346 727 Y CB 0.685 39.178 38.460 0.054 0.000 1.271 727 Y HN 0.602 nan 8.280 nan 0.000 0.538 728 T N -1.244 113.475 114.554 0.276 0.000 2.847 728 T HA 0.083 4.431 4.350 -0.004 0.000 0.279 728 T C 0.930 175.751 174.700 0.202 0.000 0.984 728 T CA -0.488 61.739 62.100 0.212 0.000 0.988 728 T CB 0.446 69.418 68.868 0.173 0.000 1.040 728 T HN 0.691 nan 8.240 nan 0.000 0.528 729 Y N 1.096 121.447 120.300 0.086 0.000 2.069 729 Y HA -0.261 4.287 4.550 -0.004 0.000 0.278 729 Y C 2.105 178.031 175.900 0.044 0.000 1.175 729 Y CA 2.427 60.564 58.100 0.061 0.000 1.134 729 Y CB -0.560 37.930 38.460 0.050 0.000 0.965 729 Y HN 0.696 nan 8.280 nan 0.000 0.498 730 D N 0.104 120.598 120.400 0.157 0.000 2.149 730 D HA -0.182 4.455 4.640 -0.004 0.000 0.198 730 D C 2.003 178.266 176.300 -0.063 0.000 0.990 730 D CA 1.815 55.840 54.000 0.043 0.000 0.839 730 D CB -0.288 40.581 40.800 0.116 0.000 0.948 730 D HN 0.617 nan 8.370 nan 0.000 0.460 731 E N 0.175 120.368 120.200 -0.012 0.000 2.051 731 E HA -0.112 4.236 4.350 -0.004 0.000 0.192 731 E C 2.412 178.901 176.600 -0.185 0.000 0.991 731 E CA 0.510 56.874 56.400 -0.060 0.000 0.799 731 E CB -0.118 29.617 29.700 0.058 0.000 0.748 731 E HN 0.275 nan 8.360 nan 0.000 0.449 732 L N 0.818 121.932 121.223 -0.181 0.000 2.093 732 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 732 L C 2.362 179.079 176.870 -0.255 0.000 1.085 732 L CA 0.780 55.482 54.840 -0.230 0.000 0.755 732 L CB -0.305 41.666 42.059 -0.146 0.000 0.904 732 L HN -0.023 nan 8.230 nan 0.000 0.435 733 K N 0.398 120.593 120.400 -0.342 0.000 2.097 733 K HA -0.025 4.293 4.320 -0.004 0.000 0.205 733 K C 2.166 178.656 176.600 -0.185 0.000 1.050 733 K CA 1.380 57.481 56.287 -0.310 0.000 0.938 733 K CB -0.604 31.636 32.500 -0.433 0.000 0.718 733 K HN 0.245 nan 8.250 nan 0.000 0.442 734 A N 0.857 123.581 122.820 -0.160 0.000 2.015 734 A HA -0.018 4.300 4.320 -0.004 0.000 0.219 734 A C 2.154 179.670 177.584 -0.113 0.000 1.163 734 A CA 1.729 53.701 52.037 -0.108 0.000 0.646 734 A CB -0.405 18.547 19.000 -0.080 0.000 0.806 734 A HN 0.248 nan 8.150 nan 0.000 0.448 735 A N -1.083 121.645 122.820 -0.153 0.000 2.206 735 A HA 0.146 4.464 4.320 -0.004 0.000 0.211 735 A C 1.022 178.529 177.584 -0.128 0.000 1.158 735 A CA 1.075 53.017 52.037 -0.159 0.000 0.761 735 A CB -0.352 18.503 19.000 -0.241 0.000 0.801 735 A HN 0.647 nan 8.150 nan 0.000 0.473 736 D N -1.002 119.325 120.400 -0.122 0.000 2.837 736 D HA -0.154 4.483 4.640 -0.004 0.000 0.230 736 D C -0.130 176.111 176.300 -0.097 0.000 1.152 736 D CA 1.114 55.055 54.000 -0.098 0.000 0.736 736 D CB -1.201 39.556 40.800 -0.073 0.000 1.084 736 D HN 0.598 nan 8.370 nan 0.000 0.429 737 K N 0.702 121.030 120.400 -0.121 0.000 2.095 737 K HA 0.510 4.828 4.320 -0.004 0.000 0.252 737 K C -2.069 174.484 176.600 -0.078 0.000 0.977 737 K CA -1.356 54.875 56.287 -0.095 0.000 0.900 737 K CB 1.143 33.578 32.500 -0.110 0.000 1.060 737 K HN 0.059 nan 8.250 nan 0.000 0.449 738 P HA 0.040 nan 4.420 nan 0.000 0.274 738 P C -0.183 177.115 177.300 -0.002 0.000 1.231 738 P CA -0.146 62.937 63.100 -0.029 0.000 0.790 738 P CB 1.108 32.796 31.700 -0.020 0.000 0.951 739 T N -2.601 111.965 114.554 0.020 0.000 3.016 739 T HA 0.169 4.517 4.350 -0.004 0.000 0.271 739 T C 0.423 175.186 174.700 0.104 0.000 0.968 739 T CA -0.105 62.043 62.100 0.081 0.000 0.891 739 T CB 0.183 69.131 68.868 0.133 0.000 1.149 739 T HN 0.345 nan 8.240 nan 0.000 0.524 740 K N 1.833 122.268 120.400 0.058 0.000 2.367 740 K HA 0.554 4.872 4.320 -0.004 0.000 0.263 740 K C -1.361 175.246 176.600 0.010 0.000 1.000 740 K CA -0.892 55.425 56.287 0.050 0.000 0.891 740 K CB 0.616 33.102 32.500 -0.024 0.000 1.117 740 K HN 0.111 nan 8.250 nan 0.000 0.443 741 I N 3.803 124.422 120.570 0.081 0.000 2.465 741 I HA 0.181 4.349 4.170 -0.004 0.000 0.291 741 I C 0.495 176.698 176.117 0.143 0.000 1.014 741 I CA -0.673 60.672 61.300 0.075 0.000 1.093 741 I CB 1.516 39.571 38.000 0.092 0.000 1.267 741 I HN 0.685 nan 8.210 nan 0.000 0.431 742 T N 1.773 116.397 114.554 0.117 0.000 2.909 742 T HA 0.781 5.129 4.350 -0.004 0.000 0.289 742 T C 0.143 174.959 174.700 0.194 0.000 1.005 742 T CA -0.676 61.571 62.100 0.245 0.000 1.084 742 T CB 1.903 70.881 68.868 0.183 0.000 0.975 742 T HN 0.868 nan 8.240 nan 0.000 0.509 743 G N 1.373 110.306 108.800 0.222 0.000 2.638 743 G HA2 0.606 4.564 3.960 -0.004 0.000 0.302 743 G HA3 0.606 4.564 3.960 -0.004 0.000 0.302 743 G C -1.489 173.495 174.900 0.141 0.000 1.365 743 G CA -1.016 44.175 45.100 0.151 0.000 0.987 743 G HN 0.759 nan 8.290 nan 0.000 0.495 744 N N -0.476 118.299 118.700 0.124 0.000 2.321 744 N HA 0.716 5.454 4.740 -0.004 0.000 0.290 744 N C -1.775 173.845 175.510 0.184 0.000 1.212 744 N CA -0.508 52.612 53.050 0.117 0.000 0.767 744 N CB 2.628 41.157 38.487 0.069 0.000 1.494 744 N HN 0.689 nan 8.380 nan 0.000 0.479 745 W N 0.342 121.612 121.300 -0.049 0.000 3.256 745 W HA 0.559 5.217 4.660 -0.004 0.000 0.324 745 W C -1.500 174.978 176.519 -0.067 0.000 1.196 745 W CA -0.215 57.093 57.345 -0.061 0.000 1.206 745 W CB 1.764 31.176 29.460 -0.079 0.000 1.385 745 W HN 0.285 nan 8.180 nan 0.000 0.522 746 T N 3.557 117.638 114.554 -0.789 0.000 2.861 746 T HA 0.532 4.880 4.350 -0.004 0.000 0.287 746 T C -0.184 173.746 174.700 -1.283 0.000 1.003 746 T CA -0.512 61.149 62.100 -0.730 0.000 0.977 746 T CB 1.658 70.260 68.868 -0.443 0.000 0.996 746 T HN 0.557 nan 8.240 nan 0.000 0.448 747 A N 2.224 124.576 122.820 -0.780 0.000 3.048 747 A HA 0.333 4.651 4.320 -0.004 0.000 0.264 747 A C 1.637 178.995 177.584 -0.377 0.000 1.796 747 A CA -0.389 51.318 52.037 -0.550 0.000 1.445 747 A CB -0.906 18.012 19.000 -0.137 0.000 1.074 747 A HN 0.778 nan 8.150 nan 0.000 0.621 748 S N 0.747 116.184 115.700 -0.439 0.000 2.420 748 S HA -0.146 4.322 4.470 -0.004 0.000 0.237 748 S C 1.925 176.420 174.600 -0.175 0.000 1.023 748 S CA 1.552 59.590 58.200 -0.270 0.000 0.991 748 S CB -0.027 63.020 63.200 -0.255 0.000 0.792 748 S HN 0.880 nan 8.310 nan 0.000 0.488 749 G N 0.636 109.353 108.800 -0.140 0.000 2.848 749 G HA2 0.395 4.353 3.960 -0.004 0.000 0.208 749 G HA3 0.395 4.353 3.960 -0.004 0.000 0.208 749 G C 0.284 175.128 174.900 -0.093 0.000 1.152 749 G CA 0.356 45.404 45.100 -0.087 0.000 0.789 749 G HN 0.611 nan 8.290 nan 0.000 0.531 750 A N 0.279 123.021 122.820 -0.130 0.000 2.302 750 A HA 0.727 5.045 4.320 -0.004 0.000 0.285 750 A C 0.432 177.904 177.584 -0.187 0.000 1.105 750 A CA 0.221 52.160 52.037 -0.164 0.000 0.816 750 A CB 0.680 19.552 19.000 -0.213 0.000 1.067 750 A HN 0.535 nan 8.150 nan 0.000 0.489 751 T N -0.924 113.508 114.554 -0.203 0.000 2.903 751 T HA 0.587 4.935 4.350 -0.004 0.000 0.299 751 T C -0.537 174.025 174.700 -0.230 0.000 1.093 751 T CA -0.610 61.388 62.100 -0.171 0.000 1.002 751 T CB 0.665 69.486 68.868 -0.078 0.000 1.127 751 T HN 0.632 nan 8.240 nan 0.000 0.488 752 H N -0.405 118.588 119.070 -0.128 0.000 2.707 752 H HA 0.369 4.923 4.556 -0.004 0.000 0.359 752 H C 0.487 175.754 175.328 -0.102 0.000 1.113 752 H CA 0.030 55.996 56.048 -0.137 0.000 1.422 752 H CB 0.310 29.988 29.762 -0.141 0.000 1.443 752 H HN 0.750 nan 8.280 nan 0.000 0.591 753 C N 2.884 122.205 119.300 0.035 0.000 2.657 753 C HA -0.030 4.428 4.460 -0.004 0.000 0.420 753 C C 0.975 175.996 174.990 0.052 0.000 1.323 753 C CA -0.380 58.664 59.018 0.042 0.000 1.894 753 C CB -0.709 27.078 27.740 0.078 0.000 2.681 753 C HN 0.807 nan 8.230 nan 0.000 0.613 754 D N 1.107 121.534 120.400 0.045 0.000 2.414 754 D HA 0.332 4.970 4.640 -0.004 0.000 0.242 754 D C 0.874 177.210 176.300 0.059 0.000 1.129 754 D CA 0.321 54.342 54.000 0.035 0.000 0.885 754 D CB 0.892 41.709 40.800 0.029 0.000 1.198 754 D HN 0.635 nan 8.370 nan 0.000 0.437 755 A N 2.787 125.635 122.820 0.047 0.000 2.067 755 A HA -0.058 4.260 4.320 -0.004 0.000 0.219 755 A C 1.841 179.458 177.584 0.055 0.000 1.158 755 A CA 1.023 53.111 52.037 0.085 0.000 0.661 755 A CB -0.115 18.932 19.000 0.077 0.000 0.801 755 A HN 0.487 nan 8.150 nan 0.000 0.452 756 V N -0.783 119.151 119.914 0.033 0.000 2.672 756 V HA -0.059 4.059 4.120 -0.004 0.000 0.242 756 V C 2.516 178.623 176.094 0.022 0.000 1.059 756 V CA 1.989 64.297 62.300 0.014 0.000 1.081 756 V CB -0.275 31.553 31.823 0.009 0.000 0.752 756 V HN 0.743 nan 8.190 nan 0.000 0.472 757 T N -3.343 111.233 114.554 0.036 0.000 3.001 757 T HA 0.338 4.686 4.350 -0.004 0.000 0.251 757 T C 1.623 176.365 174.700 0.069 0.000 1.040 757 T CA 0.980 63.107 62.100 0.045 0.000 0.985 757 T CB 0.872 69.763 68.868 0.038 0.000 1.011 757 T HN 0.866 nan 8.240 nan 0.000 0.509 758 G N 1.647 110.497 108.800 0.084 0.000 2.212 758 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.266 758 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.266 758 G C -0.001 174.947 174.900 0.080 0.000 0.978 758 G CA 0.421 45.589 45.100 0.114 0.000 0.632 758 G HN 0.654 nan 8.290 nan 0.000 0.537 759 L N 0.273 121.529 121.223 0.055 0.000 2.395 759 L HA 0.676 5.014 4.340 -0.004 0.000 0.269 759 L C 1.058 177.938 176.870 0.017 0.000 1.133 759 L CA 0.292 55.152 54.840 0.033 0.000 0.812 759 L CB 1.258 43.334 42.059 0.028 0.000 1.125 759 L HN 0.616 nan 8.230 nan 0.000 0.452 760 G N 1.632 110.431 108.800 -0.002 0.000 2.333 760 G HA2 0.194 4.152 3.960 -0.004 0.000 0.288 760 G HA3 0.194 4.152 3.960 -0.004 0.000 0.288 760 G C -1.466 173.408 174.900 -0.042 0.000 1.286 760 G CA -0.769 44.316 45.100 -0.025 0.000 0.865 760 G HN 0.451 nan 8.290 nan 0.000 0.506 761 K N 1.617 121.971 120.400 -0.077 0.000 2.877 761 K HA 0.287 4.605 4.320 -0.004 0.000 0.176 761 K C -1.886 174.606 176.600 -0.180 0.000 1.075 761 K CA -1.510 54.736 56.287 -0.069 0.000 0.939 761 K CB 2.575 35.047 32.500 -0.046 0.000 1.237 761 K HN 0.208 nan 8.250 nan 0.000 0.607 762 P HA -0.104 nan 4.420 nan 0.000 0.221 762 P C -0.248 176.418 177.300 -1.058 0.000 1.150 762 P CA 0.913 63.574 63.100 -0.731 0.000 0.800 762 P CB 0.168 31.317 31.700 -0.918 0.000 0.787 763 F N -1.011 118.852 119.950 -0.145 0.000 2.563 763 F HA 0.240 4.764 4.527 -0.004 0.000 0.316 763 F C 1.356 177.036 175.800 -0.200 0.000 1.076 763 F CA -1.073 56.744 58.000 -0.305 0.000 0.921 763 F CB 1.441 40.020 39.000 -0.702 0.000 1.209 763 F HN -0.406 nan 8.300 nan 0.000 0.462 764 V N -1.127 118.804 119.914 0.029 0.000 3.590 764 V HA 0.363 4.481 4.120 -0.004 0.000 0.265 764 V C -0.157 175.994 176.094 0.094 0.000 1.239 764 V CA 0.030 62.377 62.300 0.079 0.000 1.117 764 V CB -0.032 31.844 31.823 0.089 0.000 0.818 764 V HN 0.400 nan 8.190 nan 0.000 0.451 765 V N 0.568 120.475 119.914 -0.012 0.000 2.638 765 V HA 0.601 4.719 4.120 -0.004 0.000 0.306 765 V C -1.103 174.839 176.094 -0.253 0.000 1.052 765 V CA -0.710 61.584 62.300 -0.010 0.000 0.885 765 V CB 1.848 33.667 31.823 -0.007 0.000 0.999 765 V HN 0.366 nan 8.190 nan 0.000 0.424 766 Y N 3.035 123.304 120.300 -0.052 0.000 2.587 766 Y HA 0.710 5.258 4.550 -0.004 0.000 0.337 766 Y C 0.240 175.918 175.900 -0.371 0.000 1.065 766 Y CA -1.006 56.931 58.100 -0.271 0.000 1.126 766 Y CB 2.046 40.243 38.460 -0.439 0.000 1.279 766 Y HN 0.436 nan 8.280 nan 0.000 0.489 767 M N 1.814 121.235 119.600 -0.297 0.000 2.336 767 M HA 0.446 4.924 4.480 -0.004 0.000 0.342 767 M C -1.821 174.206 176.300 -0.456 0.000 1.128 767 M CA -0.523 54.632 55.300 -0.242 0.000 1.016 767 M CB 1.395 33.931 32.600 -0.105 0.000 1.665 767 M HN 0.503 nan 8.290 nan 0.000 0.445 768 Y N 0.296 120.617 120.300 0.035 0.000 2.462 768 Y HA 0.833 5.380 4.550 -0.003 0.000 0.346 768 Y C 0.340 176.203 175.900 -0.061 0.000 0.976 768 Y CA -0.808 57.290 58.100 -0.003 0.000 1.044 768 Y CB 2.500 40.941 38.460 -0.032 0.000 1.230 768 Y HN 0.781 nan 8.280 nan 0.000 0.455 769 G N 0.424 109.247 108.800 0.039 0.000 2.660 769 G HA2 0.615 4.573 3.960 -0.004 0.000 0.290 769 G HA3 0.615 4.573 3.960 -0.004 0.000 0.290 769 G C -2.314 172.495 174.900 -0.153 0.000 1.432 769 G CA -0.860 44.160 45.100 -0.132 0.000 0.807 769 G HN 0.430 nan 8.290 nan 0.000 0.485 770 V N 0.406 120.172 119.914 -0.246 0.000 2.525 770 V HA 0.552 4.670 4.120 -0.004 0.000 0.299 770 V C -1.092 174.862 176.094 -0.233 0.000 1.034 770 V CA -0.675 61.544 62.300 -0.136 0.000 0.863 770 V CB 1.250 33.034 31.823 -0.064 0.000 0.999 770 V HN 0.577 nan 8.190 nan 0.000 0.423 771 F N 4.232 124.156 119.950 -0.044 0.000 2.399 771 F HA 0.711 5.236 4.527 -0.004 0.000 0.334 771 F C 0.226 176.007 175.800 -0.030 0.000 1.097 771 F CA -0.474 57.504 58.000 -0.037 0.000 1.076 771 F CB 1.764 40.736 39.000 -0.046 0.000 1.162 771 F HN 0.406 nan 8.300 nan 0.000 0.495 772 M N 3.292 122.992 119.600 0.167 0.000 2.259 772 M HA 0.762 5.240 4.480 -0.004 0.000 0.304 772 M C -1.613 174.764 176.300 0.128 0.000 1.019 772 M CA -0.476 54.902 55.300 0.130 0.000 0.922 772 M CB 1.478 34.147 32.600 0.115 0.000 1.600 772 M HN 0.672 nan 8.290 nan 0.000 0.433 773 A N 4.342 127.226 122.820 0.108 0.000 2.317 773 A HA 0.696 5.014 4.320 -0.004 0.000 0.327 773 A C -1.129 176.497 177.584 0.071 0.000 1.178 773 A CA -0.542 51.542 52.037 0.079 0.000 0.817 773 A CB 0.875 19.905 19.000 0.050 0.000 1.189 773 A HN 0.871 nan 8.150 nan 0.000 0.489 774 E N 0.917 121.150 120.200 0.056 0.000 2.165 774 E HA 0.495 4.843 4.350 -0.004 0.000 0.266 774 E C -0.646 175.975 176.600 0.035 0.000 0.889 774 E CA -0.656 55.770 56.400 0.044 0.000 0.756 774 E CB 2.060 31.783 29.700 0.038 0.000 1.131 774 E HN 0.650 nan 8.360 nan 0.000 0.411 775 V N -0.132 119.801 119.914 0.032 0.000 3.141 775 V HA 0.750 4.868 4.120 -0.004 0.000 0.312 775 V C -0.538 175.575 176.094 0.032 0.000 1.157 775 V CA -0.577 61.741 62.300 0.029 0.000 1.041 775 V CB 2.283 34.121 31.823 0.024 0.000 1.071 775 V HN 0.535 nan 8.190 nan 0.000 0.441 776 T N 1.677 116.254 114.554 0.038 0.000 2.841 776 T HA 0.655 5.003 4.350 -0.004 0.000 0.285 776 T C -0.708 174.011 174.700 0.032 0.000 0.991 776 T CA -0.381 61.750 62.100 0.052 0.000 0.966 776 T CB 1.442 70.364 68.868 0.091 0.000 0.962 776 T HN 0.788 nan 8.240 nan 0.000 0.438 777 V N 3.146 123.061 119.914 0.003 0.000 2.370 777 V HA 0.310 4.428 4.120 -0.004 0.000 0.283 777 V C 0.117 176.129 176.094 -0.136 0.000 1.023 777 V CA -0.938 61.339 62.300 -0.039 0.000 0.857 777 V CB 1.507 33.313 31.823 -0.028 0.000 0.985 777 V HN 0.840 nan 8.190 nan 0.000 0.443 778 D N 4.091 124.369 120.400 -0.204 0.000 2.344 778 D HA 0.057 4.695 4.640 -0.004 0.000 0.253 778 D C 1.033 177.203 176.300 -0.217 0.000 1.255 778 D CA -0.098 53.653 54.000 -0.414 0.000 0.894 778 D CB 1.799 42.397 40.800 -0.336 0.000 1.067 778 D HN 0.463 nan 8.370 nan 0.000 0.492 779 V N 2.399 122.195 119.914 -0.196 0.000 3.573 779 V HA 0.153 4.271 4.120 -0.004 0.000 0.270 779 V C 1.687 177.741 176.094 -0.067 0.000 1.221 779 V CA 1.005 63.249 62.300 -0.094 0.000 1.163 779 V CB -0.356 31.429 31.823 -0.063 0.000 0.847 779 V HN 0.467 nan 8.190 nan 0.000 0.468 780 A N 1.880 124.652 122.820 -0.080 0.000 1.943 780 A HA 0.030 4.348 4.320 -0.004 0.000 0.213 780 A C 2.346 179.913 177.584 -0.029 0.000 1.181 780 A CA 1.757 53.770 52.037 -0.040 0.000 0.653 780 A CB -0.564 18.420 19.000 -0.026 0.000 0.833 780 A HN 0.707 nan 8.150 nan 0.000 0.451 781 T N -5.561 108.969 114.554 -0.039 0.000 2.990 781 T HA 0.414 4.762 4.350 -0.004 0.000 0.250 781 T C 1.432 176.127 174.700 -0.009 0.000 1.041 781 T CA 1.157 63.248 62.100 -0.016 0.000 1.010 781 T CB 0.340 69.203 68.868 -0.008 0.000 1.003 781 T HN 1.642 nan 8.240 nan 0.000 0.499 782 G N 1.177 109.963 108.800 -0.023 0.000 2.159 782 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.256 782 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.256 782 G C -0.069 174.834 174.900 0.005 0.000 0.977 782 G CA 0.253 45.351 45.100 -0.004 0.000 0.652 782 G HN 0.874 nan 8.290 nan 0.000 0.531 783 Q N 1.316 121.114 119.800 -0.004 0.000 2.288 783 Q HA 0.607 4.945 4.340 -0.004 0.000 0.258 783 Q C 0.156 176.160 176.000 0.006 0.000 0.957 783 Q CA 0.367 56.179 55.803 0.014 0.000 0.919 783 Q CB 0.655 29.406 28.738 0.022 0.000 1.185 783 Q HN 0.203 nan 8.270 nan 0.000 0.408 784 T N 3.940 118.505 114.554 0.018 0.000 2.795 784 T HA 0.474 4.822 4.350 -0.004 0.000 0.282 784 T C -0.694 174.022 174.700 0.026 0.000 0.980 784 T CA -0.503 61.607 62.100 0.017 0.000 1.012 784 T CB 1.104 69.979 68.868 0.011 0.000 0.936 784 T HN 0.573 nan 8.240 nan 0.000 0.457 785 T N 2.874 117.448 114.554 0.033 0.000 2.779 785 T HA 0.433 4.781 4.350 -0.004 0.000 0.280 785 T C -0.065 174.653 174.700 0.031 0.000 0.987 785 T CA -0.513 61.609 62.100 0.037 0.000 0.966 785 T CB 1.075 69.973 68.868 0.050 0.000 0.933 785 T HN 0.314 nan 8.240 nan 0.000 0.442 786 V N 4.103 124.032 119.914 0.025 0.000 2.385 786 V HA 0.197 4.315 4.120 -0.004 0.000 0.269 786 V C 0.563 176.672 176.094 0.026 0.000 1.043 786 V CA -0.242 62.072 62.300 0.024 0.000 0.906 786 V CB 1.078 32.912 31.823 0.019 0.000 0.995 786 V HN 0.897 nan 8.190 nan 0.000 0.467 787 D N 3.571 123.987 120.400 0.027 0.000 2.366 787 D HA 0.229 4.867 4.640 -0.004 0.000 0.205 787 D C 0.825 177.138 176.300 0.022 0.000 1.022 787 D CA 0.827 54.842 54.000 0.024 0.000 0.868 787 D CB 1.389 42.204 40.800 0.024 0.000 0.953 787 D HN 0.698 nan 8.370 nan 0.000 0.514 788 G N 0.192 109.009 108.800 0.028 0.000 2.667 788 G HA2 0.504 4.462 3.960 -0.004 0.000 0.294 788 G HA3 0.504 4.462 3.960 -0.004 0.000 0.294 788 G C -1.337 173.590 174.900 0.046 0.000 1.467 788 G CA -0.616 44.503 45.100 0.030 0.000 0.852 788 G HN -0.191 nan 8.290 nan 0.000 0.521 789 M N 0.988 120.621 119.600 0.054 0.000 2.446 789 M HA 0.561 5.038 4.480 -0.004 0.000 0.294 789 M C -0.831 175.516 176.300 0.078 0.000 1.158 789 M CA -0.552 54.798 55.300 0.083 0.000 0.899 789 M CB 1.984 34.648 32.600 0.108 0.000 1.687 789 M HN 0.467 nan 8.290 nan 0.000 0.455 790 T N 3.179 117.781 114.554 0.080 0.000 2.861 790 T HA 0.711 5.059 4.350 -0.004 0.000 0.287 790 T C -1.340 173.350 174.700 -0.016 0.000 1.003 790 T CA -0.532 61.587 62.100 0.032 0.000 0.977 790 T CB 2.073 70.956 68.868 0.025 0.000 0.996 790 T HN 0.534 nan 8.240 nan 0.000 0.448 791 L N 4.358 125.514 121.223 -0.113 0.000 2.372 791 L HA 0.604 4.942 4.340 -0.004 0.000 0.274 791 L C -0.839 175.868 176.870 -0.271 0.000 0.988 791 L CA -0.739 53.925 54.840 -0.293 0.000 0.833 791 L CB 1.345 43.177 42.059 -0.379 0.000 1.236 791 L HN 0.544 nan 8.230 nan 0.000 0.410 792 M N 4.851 124.302 119.600 -0.248 0.000 2.146 792 M HA 0.561 5.039 4.480 -0.004 0.000 0.352 792 M C -0.016 176.165 176.300 -0.199 0.000 1.343 792 M CA -0.150 55.042 55.300 -0.180 0.000 1.115 792 M CB 0.412 32.947 32.600 -0.107 0.000 1.657 792 M HN 0.716 nan 8.290 nan 0.000 0.471 793 A N 2.847 125.576 122.820 -0.153 0.000 2.343 793 A HA 0.563 4.881 4.320 -0.004 0.000 0.308 793 A C -0.958 176.674 177.584 0.079 0.000 1.092 793 A CA -0.699 51.293 52.037 -0.075 0.000 0.751 793 A CB 1.073 20.008 19.000 -0.109 0.000 1.203 793 A HN 0.682 nan 8.150 nan 0.000 0.452 794 D N 2.914 123.371 120.400 0.096 0.000 2.454 794 D HA 0.439 5.076 4.640 -0.004 0.000 0.225 794 D C 0.068 176.464 176.300 0.160 0.000 1.081 794 D CA -0.174 53.920 54.000 0.157 0.000 0.864 794 D CB 0.586 41.468 40.800 0.138 0.000 1.040 794 D HN 0.374 nan 8.370 nan 0.000 0.517 795 L N 2.901 124.218 121.223 0.157 0.000 2.857 795 L HA 0.358 4.696 4.340 -0.004 0.000 0.249 795 L C 1.780 178.710 176.870 0.100 0.000 1.172 795 L CA 0.035 54.936 54.840 0.102 0.000 0.980 795 L CB 0.137 42.232 42.059 0.060 0.000 1.299 795 L HN 0.689 nan 8.230 nan 0.000 0.535 796 G N 0.612 109.496 108.800 0.140 0.000 3.444 796 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.222 796 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.222 796 G C 0.323 175.313 174.900 0.149 0.000 1.358 796 G CA 0.317 45.508 45.100 0.152 0.000 0.880 796 G HN 0.425 nan 8.290 nan 0.000 0.555 797 S N -0.844 114.945 115.700 0.148 0.000 2.556 797 S HA 0.581 5.048 4.470 -0.004 0.000 0.280 797 S C -1.001 173.626 174.600 0.046 0.000 1.141 797 S CA -0.498 57.816 58.200 0.190 0.000 0.883 797 S CB 0.829 64.277 63.200 0.412 0.000 1.103 797 S HN 0.952 nan 8.310 nan 0.000 0.453 798 L N 4.206 125.318 121.223 -0.185 0.000 2.265 798 L HA 0.412 4.750 4.340 -0.004 0.000 0.288 798 L C 1.658 177.924 176.870 -1.006 0.000 1.058 798 L CA -0.741 53.818 54.840 -0.469 0.000 0.809 798 L CB 1.002 42.752 42.059 -0.515 0.000 1.179 798 L HN 0.953 nan 8.230 nan 0.000 0.429 799 C N 3.192 121.812 119.300 -1.133 0.000 2.453 799 C HA -0.037 4.421 4.460 -0.004 0.000 0.277 799 C C 1.057 175.500 174.990 -0.912 0.000 1.262 799 C CA 0.620 58.626 59.018 -1.688 0.000 1.718 799 C CB -0.559 26.641 27.740 -0.900 0.000 2.031 799 C HN 0.913 nan 8.230 nan 0.000 0.480 800 N N -0.521 117.848 118.700 -0.552 0.000 2.478 800 N HA 0.110 4.848 4.740 -0.004 0.000 0.291 800 N C -0.007 175.325 175.510 -0.296 0.000 1.090 800 N CA -0.212 52.620 53.050 -0.363 0.000 0.911 800 N CB 1.164 39.487 38.487 -0.273 0.000 1.546 800 N HN 0.527 nan 8.380 nan 0.000 0.500 801 Q N 3.186 122.833 119.800 -0.255 0.000 2.167 801 Q HA 0.017 4.355 4.340 -0.004 0.000 0.202 801 Q C 1.439 177.360 176.000 -0.131 0.000 0.970 801 Q CA 1.045 56.728 55.803 -0.200 0.000 0.855 801 Q CB 0.320 28.969 28.738 -0.149 0.000 0.911 801 Q HN 0.722 nan 8.270 nan 0.000 0.438 802 L N -0.033 121.113 121.223 -0.127 0.000 2.042 802 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 802 L C 2.523 179.325 176.870 -0.114 0.000 1.076 802 L CA 1.150 55.928 54.840 -0.104 0.000 0.749 802 L CB -0.634 41.353 42.059 -0.120 0.000 0.893 802 L HN 0.263 nan 8.230 nan 0.000 0.432 803 A N 0.255 122.989 122.820 -0.143 0.000 1.873 803 A HA -0.200 4.117 4.320 -0.004 0.000 0.215 803 A C 2.453 179.965 177.584 -0.120 0.000 1.186 803 A CA 2.219 54.175 52.037 -0.135 0.000 0.616 803 A CB -0.950 17.953 19.000 -0.162 0.000 0.823 803 A HN 0.516 nan 8.150 nan 0.000 0.442 804 T N -2.359 112.117 114.554 -0.129 0.000 2.857 804 T HA -0.120 4.227 4.350 -0.004 0.000 0.266 804 T C 1.357 176.006 174.700 -0.086 0.000 1.048 804 T CA 1.437 63.487 62.100 -0.084 0.000 1.139 804 T CB -0.462 68.357 68.868 -0.082 0.000 0.874 804 T HN 0.319 nan 8.240 nan 0.000 0.455 805 D N 1.907 122.236 120.400 -0.119 0.000 2.104 805 D HA -0.008 4.630 4.640 -0.004 0.000 0.194 805 D C 2.420 178.391 176.300 -0.549 0.000 0.994 805 D CA 1.558 55.336 54.000 -0.371 0.000 0.830 805 D CB -0.952 39.673 40.800 -0.292 0.000 0.959 805 D HN 0.580 nan 8.370 nan 0.000 0.452 806 G N 0.376 109.037 108.800 -0.231 0.000 2.403 806 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.216 806 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.216 806 G C 1.559 176.421 174.900 -0.064 0.000 1.154 806 G CA 0.292 45.342 45.100 -0.085 0.000 0.784 806 G HN 0.143 nan 8.290 nan 0.000 0.538 807 Q N 0.255 120.006 119.800 -0.081 0.000 2.096 807 Q HA -0.039 4.299 4.340 -0.004 0.000 0.204 807 Q C 2.684 178.662 176.000 -0.035 0.000 0.982 807 Q CA 0.959 56.740 55.803 -0.036 0.000 0.850 807 Q CB -0.289 28.426 28.738 -0.039 0.000 0.901 807 Q HN 0.569 nan 8.270 nan 0.000 0.422 808 I N -0.254 120.247 120.570 -0.114 0.000 2.252 808 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 808 I C 2.039 178.165 176.117 0.015 0.000 1.102 808 I CA 0.923 62.168 61.300 -0.092 0.000 1.385 808 I CB -0.373 37.511 38.000 -0.194 0.000 1.064 808 I HN 0.103 nan 8.210 nan 0.000 0.414 809 Y N 1.059 121.356 120.300 -0.005 0.000 2.165 809 Y HA -0.173 4.375 4.550 -0.004 0.000 0.286 809 Y C 2.638 178.528 175.900 -0.016 0.000 1.155 809 Y CA 1.005 59.100 58.100 -0.008 0.000 1.164 809 Y CB -1.682 36.767 38.460 -0.019 0.000 0.978 809 Y HN 0.129 nan 8.280 nan 0.000 0.513 810 G N -0.658 108.222 108.800 0.133 0.000 2.408 810 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.217 810 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.217 810 G C 2.080 176.990 174.900 0.017 0.000 1.150 810 G CA 0.876 46.005 45.100 0.047 0.000 0.776 810 G HN 0.534 nan 8.290 nan 0.000 0.542 811 G N 0.826 109.655 108.800 0.049 0.000 2.408 811 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.217 811 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.217 811 G C 1.793 176.714 174.900 0.035 0.000 1.150 811 G CA 0.629 45.751 45.100 0.036 0.000 0.776 811 G HN 0.420 nan 8.290 nan 0.000 0.542 812 L N 0.624 121.900 121.223 0.088 0.000 2.046 812 L HA -0.055 4.283 4.340 -0.004 0.000 0.208 812 L C 3.405 180.290 176.870 0.026 0.000 1.077 812 L CA 1.006 55.907 54.840 0.102 0.000 0.747 812 L CB -0.410 41.743 42.059 0.156 0.000 0.896 812 L HN 0.302 nan 8.230 nan 0.000 0.432 813 A N -0.445 122.382 122.820 0.011 0.000 1.902 813 A HA -0.251 4.066 4.320 -0.004 0.000 0.217 813 A C 2.213 179.722 177.584 -0.124 0.000 1.181 813 A CA 1.554 53.568 52.037 -0.038 0.000 0.623 813 A CB -0.461 18.520 19.000 -0.032 0.000 0.818 813 A HN 0.473 nan 8.150 nan 0.000 0.443 814 Q N -0.884 118.824 119.800 -0.154 0.000 2.167 814 Q HA -0.079 4.259 4.340 -0.004 0.000 0.202 814 Q C 2.115 177.979 176.000 -0.228 0.000 0.970 814 Q CA 0.986 56.661 55.803 -0.213 0.000 0.855 814 Q CB -0.349 28.282 28.738 -0.178 0.000 0.911 814 Q HN 0.701 nan 8.270 nan 0.000 0.438 815 G N 0.744 109.446 108.800 -0.163 0.000 2.422 815 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.218 815 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.218 815 G C 1.370 176.185 174.900 -0.142 0.000 1.140 815 G CA 0.340 45.339 45.100 -0.167 0.000 0.775 815 G HN 0.220 nan 8.290 nan 0.000 0.545 816 I N 1.246 121.754 120.570 -0.103 0.000 2.226 816 I HA -0.079 4.089 4.170 -0.004 0.000 0.245 816 I C 3.021 179.061 176.117 -0.128 0.000 1.100 816 I CA 1.027 62.276 61.300 -0.085 0.000 1.374 816 I CB -0.280 37.692 38.000 -0.047 0.000 1.057 816 I HN 0.237 nan 8.210 nan 0.000 0.413 817 G N 0.850 109.546 108.800 -0.173 0.000 2.404 817 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.215 817 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.215 817 G C 1.629 176.383 174.900 -0.244 0.000 1.174 817 G CA 0.435 45.417 45.100 -0.196 0.000 0.780 817 G HN 0.243 nan 8.290 nan 0.000 0.537 818 L N 1.463 122.489 121.223 -0.329 0.000 2.042 818 L HA 0.090 4.428 4.340 -0.004 0.000 0.210 818 L C 3.000 179.642 176.870 -0.379 0.000 1.076 818 L CA 2.178 56.752 54.840 -0.444 0.000 0.749 818 L CB -0.670 40.984 42.059 -0.676 0.000 0.893 818 L HN 0.236 nan 8.230 nan 0.000 0.432 819 A N -1.124 121.541 122.820 -0.259 0.000 1.898 819 A HA -0.063 4.254 4.320 -0.004 0.000 0.216 819 A C 2.125 179.596 177.584 -0.188 0.000 1.181 819 A CA 1.985 53.915 52.037 -0.178 0.000 0.620 819 A CB -0.443 18.515 19.000 -0.070 0.000 0.819 819 A HN 0.492 nan 8.150 nan 0.000 0.442 820 L N -1.604 119.516 121.223 -0.171 0.000 2.749 820 L HA 0.126 4.464 4.340 -0.004 0.000 0.242 820 L C 1.710 178.485 176.870 -0.158 0.000 1.103 820 L CA 0.959 55.719 54.840 -0.134 0.000 0.906 820 L CB 0.526 42.550 42.059 -0.058 0.000 1.228 820 L HN 0.523 nan 8.230 nan 0.000 0.517 821 S N -3.169 112.427 115.700 -0.173 0.000 2.560 821 S HA 0.189 4.656 4.470 -0.004 0.000 0.281 821 S C 0.308 174.873 174.600 -0.059 0.000 1.075 821 S CA -0.545 57.618 58.200 -0.061 0.000 1.295 821 S CB 0.587 63.808 63.200 0.036 0.000 1.156 821 S HN 0.130 nan 8.310 nan 0.000 0.627 822 E N 1.416 121.521 120.200 -0.158 0.000 2.216 822 E HA 0.667 5.015 4.350 -0.004 0.000 0.279 822 E C -1.416 175.082 176.600 -0.170 0.000 0.997 822 E CA -0.410 55.913 56.400 -0.128 0.000 0.817 822 E CB 1.117 30.724 29.700 -0.155 0.000 1.096 822 E HN 0.234 nan 8.360 nan 0.000 0.393 823 D N 1.273 121.578 120.400 -0.158 0.000 2.694 823 D HA 0.220 4.857 4.640 -0.004 0.000 0.260 823 D C -1.969 174.269 176.300 -0.104 0.000 1.250 823 D CA -0.584 53.336 54.000 -0.133 0.000 0.763 823 D CB 1.038 41.782 40.800 -0.093 0.000 1.311 823 D HN 0.301 nan 8.370 nan 0.000 0.420 824 F N 2.153 122.078 119.950 -0.043 0.000 2.691 824 F HA 0.365 4.889 4.527 -0.004 0.000 0.371 824 F C 0.465 176.389 175.800 0.206 0.000 1.159 824 F CA -0.303 57.779 58.000 0.136 0.000 1.174 824 F CB 1.159 40.228 39.000 0.114 0.000 1.419 824 F HN 0.303 nan 8.300 nan 0.000 0.514 825 E N 1.420 121.714 120.200 0.157 0.000 2.367 825 E HA 0.128 4.476 4.350 -0.004 0.000 0.204 825 E C -0.661 175.969 176.600 0.049 0.000 0.840 825 E CA 0.447 56.925 56.400 0.129 0.000 1.051 825 E CB 0.378 30.216 29.700 0.229 0.000 1.051 825 E HN 0.354 nan 8.360 nan 0.000 0.509 826 D N 1.087 121.336 120.400 -0.251 0.000 2.329 826 D HA 0.204 4.842 4.640 -0.004 0.000 0.232 826 D C 1.033 177.003 176.300 -0.550 0.000 1.088 826 D CA -0.202 53.546 54.000 -0.420 0.000 0.835 826 D CB 1.418 41.866 40.800 -0.586 0.000 1.078 826 D HN 0.162 nan 8.370 nan 0.000 0.495 827 I N 1.236 121.564 120.570 -0.403 0.000 2.264 827 I HA -0.299 3.868 4.170 -0.004 0.000 0.248 827 I C 2.122 178.101 176.117 -0.229 0.000 1.111 827 I CA 1.143 62.239 61.300 -0.341 0.000 1.382 827 I CB 0.023 37.770 38.000 -0.421 0.000 1.060 827 I HN 0.095 nan 8.210 nan 0.000 0.418 828 K N 1.161 121.414 120.400 -0.244 0.000 2.029 828 K HA -0.004 4.314 4.320 -0.004 0.000 0.205 828 K C 1.974 178.510 176.600 -0.106 0.000 1.042 828 K CA 1.185 57.397 56.287 -0.125 0.000 0.949 828 K CB -0.513 31.918 32.500 -0.114 0.000 0.740 828 K HN 0.230 nan 8.250 nan 0.000 0.442 829 K N 0.232 120.490 120.400 -0.237 0.000 2.211 829 K HA -0.127 4.191 4.320 -0.004 0.000 0.204 829 K C 1.292 177.844 176.600 -0.081 0.000 1.047 829 K CA 1.272 57.422 56.287 -0.228 0.000 0.935 829 K CB -0.199 32.051 32.500 -0.417 0.000 0.728 829 K HN 0.425 nan 8.250 nan 0.000 0.452 830 H N -1.260 117.782 119.070 -0.047 0.000 2.505 830 H HA 0.270 4.824 4.556 -0.004 0.000 0.286 830 H C 0.690 176.217 175.328 0.331 0.000 1.072 830 H CA -0.405 55.682 56.048 0.067 0.000 1.141 830 H CB 0.767 30.450 29.762 -0.132 0.000 1.550 830 H HN 0.137 nan 8.280 nan 0.000 0.547 831 A N 1.024 124.086 122.820 0.402 0.000 2.370 831 A HA 0.098 4.416 4.320 -0.004 0.000 0.238 831 A C 0.980 178.791 177.584 0.378 0.000 1.289 831 A CA 0.040 52.352 52.037 0.458 0.000 0.885 831 A CB -0.358 18.862 19.000 0.367 0.000 0.961 831 A HN 0.320 nan 8.150 nan 0.000 0.499 832 T N -4.693 110.066 114.554 0.342 0.000 2.916 832 T HA 0.583 4.931 4.350 -0.004 0.000 0.292 832 T C 0.986 175.856 174.700 0.282 0.000 1.064 832 T CA -0.686 61.587 62.100 0.289 0.000 1.011 832 T CB 0.889 69.864 68.868 0.179 0.000 1.152 832 T HN -0.045 nan 8.240 nan 0.000 0.510 833 L N 1.296 122.609 121.223 0.149 0.000 1.971 833 L HA -0.127 4.211 4.340 -0.004 0.000 0.215 833 L C 3.076 180.125 176.870 0.298 0.000 1.072 833 L CA 2.052 56.982 54.840 0.150 0.000 0.758 833 L CB -0.923 41.069 42.059 -0.111 0.000 0.889 833 L HN 0.791 nan 8.230 nan 0.000 0.433 834 V N -2.532 117.533 119.914 0.252 0.000 2.515 834 V HA -0.054 4.064 4.120 -0.004 0.000 0.250 834 V C 2.288 178.519 176.094 0.228 0.000 1.058 834 V CA 1.745 64.206 62.300 0.268 0.000 1.064 834 V CB -1.558 30.343 31.823 0.129 0.000 0.675 834 V HN 0.417 nan 8.190 nan 0.000 0.461 835 G N 0.028 108.958 108.800 0.217 0.000 2.422 835 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.218 835 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.218 835 G C 1.523 176.606 174.900 0.304 0.000 1.140 835 G CA 0.799 46.042 45.100 0.239 0.000 0.775 835 G HN 0.950 nan 8.290 nan 0.000 0.545 836 A N -0.346 122.644 122.820 0.284 0.000 2.251 836 A HA 0.487 4.805 4.320 -0.004 0.000 0.209 836 A C 1.820 179.489 177.584 0.143 0.000 1.187 836 A CA 1.175 53.318 52.037 0.176 0.000 0.823 836 A CB -0.426 18.740 19.000 0.278 0.000 0.846 836 A HN 1.571 nan 8.150 nan 0.000 0.486 837 G N -1.359 107.569 108.800 0.212 0.000 2.132 837 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.228 837 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.228 837 G C 0.016 175.034 174.900 0.197 0.000 1.000 837 G CA -0.066 45.147 45.100 0.188 0.000 0.693 837 G HN 0.683 nan 8.290 nan 0.000 0.515 838 F N 1.764 121.793 119.950 0.131 0.000 2.623 838 F HA 0.428 4.953 4.527 -0.003 0.000 0.383 838 F C -1.502 174.311 175.800 0.023 0.000 1.077 838 F CA -0.950 57.071 58.000 0.033 0.000 1.268 838 F CB 0.754 39.725 39.000 -0.048 0.000 1.053 838 F HN 0.039 nan 8.300 nan 0.000 0.571 839 P HA 0.143 nan 4.420 nan 0.000 0.280 839 P C -0.893 176.373 177.300 -0.057 0.000 1.300 839 P CA 0.095 63.090 63.100 -0.175 0.000 0.785 839 P CB 0.140 31.702 31.700 -0.230 0.000 0.874 840 F N 1.678 121.760 119.950 0.221 0.000 2.352 840 F HA 0.257 4.781 4.527 -0.004 0.000 0.304 840 F C 2.269 177.960 175.800 -0.182 0.000 1.215 840 F CA -0.195 57.914 58.000 0.182 0.000 1.121 840 F CB 0.136 39.221 39.000 0.142 0.000 1.329 840 F HN 0.218 nan 8.300 nan 0.000 0.528 841 I N 0.790 121.174 120.570 -0.311 0.000 2.286 841 I HA -0.255 3.913 4.170 -0.004 0.000 0.248 841 I C 2.025 177.990 176.117 -0.253 0.000 1.115 841 I CA 1.408 62.220 61.300 -0.813 0.000 1.392 841 I CB -0.107 37.579 38.000 -0.524 0.000 1.065 841 I HN 0.408 nan 8.210 nan 0.000 0.418 842 K N 0.275 120.645 120.400 -0.051 0.000 2.365 842 K HA -0.181 4.136 4.320 -0.004 0.000 0.199 842 K C 1.815 178.421 176.600 0.010 0.000 1.045 842 K CA 0.811 57.096 56.287 -0.003 0.000 0.962 842 K CB -0.185 32.331 32.500 0.027 0.000 0.759 842 K HN 0.547 nan 8.250 nan 0.000 0.469 843 Q N 0.371 120.184 119.800 0.021 0.000 2.378 843 Q HA -0.010 4.328 4.340 -0.004 0.000 0.205 843 Q C -0.172 175.839 176.000 0.019 0.000 0.954 843 Q CA 0.445 56.269 55.803 0.034 0.000 0.901 843 Q CB 0.486 29.258 28.738 0.058 0.000 0.981 843 Q HN 0.000 nan 8.270 nan 0.000 0.483 844 I N 3.266 123.842 120.570 0.009 0.000 2.339 844 I HA 0.345 4.513 4.170 -0.004 0.000 0.290 844 I C -2.270 173.859 176.117 0.020 0.000 0.994 844 I CA -3.064 58.259 61.300 0.039 0.000 1.191 844 I CB 0.854 38.935 38.000 0.135 0.000 1.343 844 I HN 0.002 nan 8.210 nan 0.000 0.458 845 P HA 0.086 nan 4.420 nan 0.000 0.271 845 P C 0.253 177.546 177.300 -0.010 0.000 1.218 845 P CA -0.027 63.077 63.100 0.006 0.000 0.780 845 P CB 1.491 33.196 31.700 0.009 0.000 0.901 846 D N 1.248 121.640 120.400 -0.014 0.000 2.219 846 D HA -0.126 4.512 4.640 -0.004 0.000 0.205 846 D C 0.793 177.054 176.300 -0.065 0.000 0.970 846 D CA 1.065 55.043 54.000 -0.038 0.000 0.851 846 D CB -0.094 40.695 40.800 -0.019 0.000 0.943 846 D HN 0.284 nan 8.370 nan 0.000 0.488 847 K N 0.823 121.201 120.400 -0.036 0.000 2.127 847 K HA 0.166 4.484 4.320 -0.004 0.000 0.261 847 K C -0.934 175.648 176.600 -0.030 0.000 1.129 847 K CA -0.152 56.118 56.287 -0.029 0.000 0.993 847 K CB -0.390 32.107 32.500 -0.004 0.000 1.410 847 K HN 0.126 nan 8.250 nan 0.000 0.380 848 L N 4.215 125.391 121.223 -0.080 0.000 2.318 848 L HA 0.340 4.678 4.340 -0.004 0.000 0.277 848 L C -0.849 176.068 176.870 0.078 0.000 1.008 848 L CA -0.907 53.916 54.840 -0.030 0.000 0.846 848 L CB 1.444 43.409 42.059 -0.157 0.000 1.220 848 L HN 0.428 nan 8.230 nan 0.000 0.423 849 D N 4.461 124.917 120.400 0.094 0.000 2.256 849 D HA 0.584 5.222 4.640 -0.004 0.000 0.240 849 D C -0.321 175.993 176.300 0.022 0.000 1.062 849 D CA -0.038 54.004 54.000 0.071 0.000 0.832 849 D CB 2.571 43.388 40.800 0.028 0.000 1.135 849 D HN 0.244 nan 8.370 nan 0.000 0.484 850 I N 1.413 121.957 120.570 -0.044 0.000 2.433 850 I HA 0.359 4.527 4.170 -0.004 0.000 0.292 850 I C -0.512 175.435 176.117 -0.284 0.000 1.001 850 I CA -1.034 60.111 61.300 -0.259 0.000 1.119 850 I CB 2.126 39.840 38.000 -0.478 0.000 1.289 850 I HN -0.087 nan 8.210 nan 0.000 0.438 851 V N 6.441 126.174 119.914 -0.303 0.000 2.407 851 V HA 0.317 4.435 4.120 -0.004 0.000 0.291 851 V C -0.787 175.170 176.094 -0.229 0.000 1.018 851 V CA -0.696 61.486 62.300 -0.197 0.000 0.842 851 V CB 1.138 32.914 31.823 -0.077 0.000 0.996 851 V HN 0.437 nan 8.190 nan 0.000 0.426 852 Y N 3.245 123.540 120.300 -0.008 0.000 2.359 852 Y HA 0.422 4.970 4.550 -0.004 0.000 0.334 852 Y C 0.459 176.379 175.900 0.032 0.000 1.058 852 Y CA -0.428 57.672 58.100 -0.000 0.000 1.244 852 Y CB 1.415 39.872 38.460 -0.006 0.000 1.187 852 Y HN 0.390 nan 8.280 nan 0.000 0.510 853 V N 4.485 124.519 119.914 0.200 0.000 2.260 853 V HA 0.192 4.310 4.120 -0.004 0.000 0.263 853 V C -0.660 175.603 176.094 0.283 0.000 1.036 853 V CA -0.969 61.450 62.300 0.198 0.000 0.874 853 V CB 0.053 31.966 31.823 0.150 0.000 1.116 853 V HN 0.691 nan 8.190 nan 0.000 0.454 854 N N 2.272 121.123 118.700 0.252 0.000 2.408 854 N HA 0.342 5.080 4.740 -0.004 0.000 0.257 854 N C -0.500 175.170 175.510 0.267 0.000 1.064 854 N CA -0.219 52.972 53.050 0.234 0.000 0.952 854 N CB 0.709 39.278 38.487 0.137 0.000 1.093 854 N HN 0.498 nan 8.380 nan 0.000 0.490 855 H N 1.877 120.998 119.070 0.086 0.000 2.661 855 H HA 0.349 4.902 4.556 -0.004 0.000 0.290 855 H C -2.070 173.306 175.328 0.079 0.000 1.082 855 H CA -1.914 54.178 56.048 0.073 0.000 1.234 855 H CB 0.559 30.355 29.762 0.056 0.000 1.387 855 H HN 0.333 nan 8.280 nan 0.000 0.476 856 P HA -0.054 nan 4.420 nan 0.000 0.261 856 P C -0.095 177.275 177.300 0.117 0.000 1.173 856 P CA 0.155 63.328 63.100 0.122 0.000 0.760 856 P CB 0.609 32.361 31.700 0.086 0.000 0.783 857 R N 5.697 126.260 120.500 0.105 0.000 2.340 857 R HA 0.155 4.493 4.340 -0.004 0.000 0.300 857 R C -1.620 174.717 176.300 0.061 0.000 1.069 857 R CA -2.022 54.133 56.100 0.091 0.000 0.984 857 R CB -0.481 29.867 30.300 0.081 0.000 1.003 857 R HN 0.369 nan 8.270 nan 0.000 0.459 858 P HA -0.129 nan 4.420 nan 0.000 0.216 858 P C 0.066 177.400 177.300 0.058 0.000 1.150 858 P CA 1.350 64.487 63.100 0.061 0.000 0.843 858 P CB 0.378 32.121 31.700 0.073 0.000 0.787 859 D N -2.012 118.433 120.400 0.074 0.000 2.431 859 D HA 0.176 4.814 4.640 -0.004 0.000 0.213 859 D C 1.034 177.290 176.300 -0.072 0.000 1.130 859 D CA 0.197 54.264 54.000 0.113 0.000 0.834 859 D CB 0.134 41.092 40.800 0.265 0.000 0.985 859 D HN 0.053 nan 8.370 nan 0.000 0.504 860 G N 1.573 110.309 108.800 -0.106 0.000 2.437 860 G HA2 0.439 4.397 3.960 -0.004 0.000 0.319 860 G HA3 0.439 4.397 3.960 -0.004 0.000 0.319 860 G C -2.611 172.103 174.900 -0.310 0.000 1.158 860 G CA -1.279 43.692 45.100 -0.216 0.000 0.899 860 G HN -0.171 nan 8.290 nan 0.000 0.502 861 P HA 0.107 nan 4.420 nan 0.000 0.271 861 P C -0.223 176.736 177.300 -0.567 0.000 1.233 861 P CA 0.128 62.831 63.100 -0.662 0.000 0.764 861 P CB 0.005 31.362 31.700 -0.572 0.000 0.825 862 F N 2.221 121.984 119.950 -0.312 0.000 3.100 862 F HA -0.263 4.262 4.527 -0.004 0.000 0.284 862 F C 1.492 177.230 175.800 -0.103 0.000 0.875 862 F CA 0.891 58.684 58.000 -0.345 0.000 1.039 862 F CB -2.610 35.868 39.000 -0.871 0.000 1.111 862 F HN 0.642 nan 8.300 nan 0.000 0.575 863 G N -1.155 107.656 108.800 0.018 0.000 2.176 863 G HA2 -0.002 3.955 3.960 -0.004 0.000 0.253 863 G HA3 -0.002 3.955 3.960 -0.004 0.000 0.253 863 G C 0.286 175.263 174.900 0.129 0.000 0.979 863 G CA -0.080 45.067 45.100 0.079 0.000 0.641 863 G HN 1.541 nan 8.290 nan 0.000 0.530 864 A N 0.304 123.233 122.820 0.181 0.000 2.425 864 A HA 0.753 5.071 4.320 -0.004 0.000 0.249 864 A C 0.976 178.606 177.584 0.076 0.000 1.084 864 A CA 1.043 53.192 52.037 0.188 0.000 0.781 864 A CB 0.479 19.670 19.000 0.318 0.000 1.019 864 A HN 1.949 nan 8.150 nan 0.000 0.490 865 S N 1.538 117.276 115.700 0.064 0.000 2.738 865 S HA 0.752 5.220 4.470 -0.004 0.000 0.284 865 S C 0.693 175.291 174.600 -0.002 0.000 1.146 865 S CA -0.176 58.036 58.200 0.019 0.000 0.997 865 S CB 0.810 64.030 63.200 0.033 0.000 1.081 865 S HN 1.404 nan 8.310 nan 0.000 0.553 866 G N -1.203 107.576 108.800 -0.036 0.000 2.611 866 G HA2 0.436 4.394 3.960 -0.004 0.000 0.273 866 G HA3 0.436 4.394 3.960 -0.004 0.000 0.273 866 G C 0.293 175.182 174.900 -0.018 0.000 1.305 866 G CA 0.001 45.082 45.100 -0.032 0.000 1.010 866 G HN 1.238 nan 8.290 nan 0.000 0.509 867 V N -1.197 118.708 119.914 -0.015 0.000 3.264 867 V HA 0.253 4.371 4.120 -0.004 0.000 0.262 867 V C 2.251 178.334 176.094 -0.018 0.000 1.616 867 V CA 1.591 63.884 62.300 -0.012 0.000 1.033 867 V CB -0.143 31.674 31.823 -0.009 0.000 0.865 867 V HN 0.900 nan 8.190 nan 0.000 0.420 868 G N 0.371 109.159 108.800 -0.020 0.000 2.529 868 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.219 868 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.219 868 G C 1.160 176.039 174.900 -0.034 0.000 1.177 868 G CA 1.588 46.669 45.100 -0.031 0.000 0.773 868 G HN 0.619 nan 8.290 nan 0.000 0.573 869 E N -0.465 119.704 120.200 -0.052 0.000 2.452 869 E HA 0.162 4.510 4.350 -0.004 0.000 0.197 869 E C 2.191 178.727 176.600 -0.107 0.000 1.022 869 E CA -0.381 55.950 56.400 -0.114 0.000 0.890 869 E CB 0.093 29.652 29.700 -0.235 0.000 0.918 869 E HN 0.294 nan 8.360 nan 0.000 0.496 870 L N 2.714 123.909 121.223 -0.046 0.000 2.021 870 L HA -0.151 4.187 4.340 -0.004 0.000 0.215 870 L C -0.937 175.990 176.870 0.094 0.000 1.074 870 L CA 2.137 56.972 54.840 -0.008 0.000 0.760 870 L CB -0.835 41.209 42.059 -0.025 0.000 0.889 870 L HN 0.070 nan 8.230 nan 0.000 0.433 871 P HA -0.156 nan 4.420 nan 0.000 0.230 871 P C 1.712 179.165 177.300 0.255 0.000 1.158 871 P CA 1.296 64.532 63.100 0.226 0.000 0.769 871 P CB 0.019 31.782 31.700 0.106 0.000 0.807 872 L N -0.386 120.881 121.223 0.074 0.000 2.693 872 L HA 0.095 4.433 4.340 -0.004 0.000 0.235 872 L C 2.074 178.888 176.870 -0.092 0.000 1.127 872 L CA 0.426 55.237 54.840 -0.048 0.000 0.914 872 L CB -0.332 41.665 42.059 -0.104 0.000 1.193 872 L HN -0.044 nan 8.230 nan 0.000 0.502 873 T N -2.796 111.725 114.554 -0.055 0.000 2.652 873 T HA -0.160 4.188 4.350 -0.004 0.000 0.267 873 T C 1.233 175.826 174.700 -0.178 0.000 1.039 873 T CA 1.511 63.532 62.100 -0.132 0.000 1.153 873 T CB -0.336 68.504 68.868 -0.046 0.000 0.863 873 T HN 0.438 nan 8.240 nan 0.000 0.428 874 S N -0.069 115.360 115.700 -0.452 0.000 3.093 874 S HA 0.348 4.816 4.470 -0.004 0.000 0.251 874 S C -1.729 172.165 174.600 -1.177 0.000 0.905 874 S CA -0.667 57.056 58.200 -0.795 0.000 1.124 874 S CB 0.980 63.878 63.200 -0.505 0.000 1.124 874 S HN 0.326 nan 8.310 nan 0.000 0.574 875 P HA -0.177 nan 4.420 nan 0.000 0.218 875 P C 1.424 178.496 177.300 -0.379 0.000 1.149 875 P CA 1.497 64.052 63.100 -0.909 0.000 0.817 875 P CB -0.437 31.020 31.700 -0.405 0.000 0.785 876 H N -0.236 118.638 119.070 -0.326 0.000 2.457 876 H HA 0.175 4.729 4.556 -0.003 0.000 0.294 876 H C 1.786 177.112 175.328 -0.003 0.000 1.064 876 H CA 1.193 57.133 56.048 -0.179 0.000 1.330 876 H CB -1.254 28.352 29.762 -0.260 0.000 1.395 876 H HN 0.066 nan 8.280 nan 0.000 0.541 877 A N 1.889 124.454 122.820 -0.425 0.000 1.898 877 A HA 0.095 4.413 4.320 -0.004 0.000 0.216 877 A C 2.800 180.271 177.584 -0.188 0.000 1.181 877 A CA 1.697 53.589 52.037 -0.242 0.000 0.620 877 A CB -0.967 17.783 19.000 -0.417 0.000 0.819 877 A HN 0.545 nan 8.150 nan 0.000 0.442 878 A N 0.060 122.749 122.820 -0.219 0.000 1.908 878 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 878 A C 2.115 179.673 177.584 -0.044 0.000 1.181 878 A CA 1.670 53.648 52.037 -0.098 0.000 0.627 878 A CB -0.633 18.337 19.000 -0.050 0.000 0.818 878 A HN 0.505 nan 8.150 nan 0.000 0.445 879 I N -1.016 119.527 120.570 -0.045 0.000 2.252 879 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 879 I C 2.101 178.222 176.117 0.008 0.000 1.102 879 I CA 0.963 62.259 61.300 -0.006 0.000 1.385 879 I CB -0.225 37.771 38.000 -0.008 0.000 1.064 879 I HN 0.210 nan 8.210 nan 0.000 0.414 880 I N 0.845 121.433 120.570 0.030 0.000 2.394 880 I HA -0.234 3.934 4.170 -0.004 0.000 0.251 880 I C 1.996 178.104 176.117 -0.015 0.000 1.136 880 I CA 1.533 62.858 61.300 0.042 0.000 1.425 880 I CB -0.875 37.228 38.000 0.171 0.000 1.079 880 I HN 0.215 nan 8.210 nan 0.000 0.425 881 N N 0.032 118.708 118.700 -0.040 0.000 2.309 881 N HA -0.106 4.632 4.740 -0.004 0.000 0.182 881 N C 1.878 177.386 175.510 -0.003 0.000 1.018 881 N CA 0.911 53.936 53.050 -0.041 0.000 0.876 881 N CB -0.061 38.395 38.487 -0.052 0.000 0.972 881 N HN 0.356 nan 8.380 nan 0.000 0.434 882 A N 1.022 123.848 122.820 0.010 0.000 1.929 882 A HA -0.008 4.310 4.320 -0.004 0.000 0.216 882 A C 2.056 179.649 177.584 0.015 0.000 1.176 882 A CA 0.670 52.722 52.037 0.026 0.000 0.628 882 A CB -0.390 18.629 19.000 0.032 0.000 0.816 882 A HN 0.154 nan 8.150 nan 0.000 0.444 883 I N -0.369 120.206 120.570 0.008 0.000 2.226 883 I HA -0.258 3.909 4.170 -0.004 0.000 0.245 883 I C 2.508 178.625 176.117 -0.001 0.000 1.100 883 I CA 1.845 63.147 61.300 0.004 0.000 1.374 883 I CB -0.137 37.865 38.000 0.004 0.000 1.057 883 I HN 0.275 nan 8.210 nan 0.000 0.413 884 K N 1.006 121.400 120.400 -0.009 0.000 2.057 884 K HA -0.174 4.144 4.320 -0.004 0.000 0.207 884 K C 2.249 178.850 176.600 0.002 0.000 1.049 884 K CA 1.962 58.242 56.287 -0.012 0.000 0.931 884 K CB -0.524 31.957 32.500 -0.031 0.000 0.714 884 K HN 0.147 nan 8.250 nan 0.000 0.440 885 S N -0.468 115.239 115.700 0.010 0.000 2.370 885 S HA -0.132 4.336 4.470 -0.004 0.000 0.226 885 S C 1.980 176.586 174.600 0.010 0.000 1.033 885 S CA 1.452 59.662 58.200 0.017 0.000 1.011 885 S CB -0.537 62.682 63.200 0.032 0.000 0.852 885 S HN 0.448 nan 8.310 nan 0.000 0.457 886 A N 0.318 123.143 122.820 0.009 0.000 1.897 886 A HA 0.011 4.329 4.320 -0.004 0.000 0.215 886 A C 2.373 179.960 177.584 0.004 0.000 1.181 886 A CA 2.108 54.149 52.037 0.007 0.000 0.620 886 A CB -0.904 18.101 19.000 0.008 0.000 0.821 886 A HN 0.795 nan 8.150 nan 0.000 0.443 887 T N -6.533 108.023 114.554 0.003 0.000 2.975 887 T HA 0.438 4.786 4.350 -0.004 0.000 0.261 887 T C 1.351 176.054 174.700 0.006 0.000 0.984 887 T CA 1.056 63.158 62.100 0.003 0.000 0.911 887 T CB 0.434 69.302 68.868 -0.000 0.000 1.127 887 T HN 1.755 nan 8.240 nan 0.000 0.514 888 G N 1.469 110.273 108.800 0.007 0.000 2.184 888 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.264 888 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.264 888 G C 0.168 175.076 174.900 0.013 0.000 0.975 888 G CA 0.496 45.603 45.100 0.011 0.000 0.642 888 G HN 1.642 nan 8.290 nan 0.000 0.536 889 V N -2.742 117.177 119.914 0.008 0.000 2.769 889 V HA 0.917 5.035 4.120 -0.004 0.000 0.312 889 V C 0.032 176.114 176.094 -0.020 0.000 1.058 889 V CA -1.163 61.144 62.300 0.012 0.000 0.952 889 V CB 1.908 33.746 31.823 0.025 0.000 1.019 889 V HN 0.526 nan 8.190 nan 0.000 0.445 890 R N 3.488 123.958 120.500 -0.049 0.000 2.393 890 R HA 0.619 4.957 4.340 -0.004 0.000 0.315 890 R C -1.171 174.994 176.300 -0.226 0.000 0.952 890 R CA -0.766 55.207 56.100 -0.211 0.000 0.842 890 R CB 1.342 31.380 30.300 -0.437 0.000 1.163 890 R HN 0.784 nan 8.270 nan 0.000 0.450 891 I N 6.388 126.876 120.570 -0.138 0.000 2.312 891 I HA 0.093 4.261 4.170 -0.004 0.000 0.291 891 I C 0.060 176.201 176.117 0.039 0.000 1.031 891 I CA -0.098 61.207 61.300 0.009 0.000 1.293 891 I CB 0.721 38.761 38.000 0.066 0.000 1.403 891 I HN 0.830 nan 8.210 nan 0.000 0.484 892 Y N 5.303 125.750 120.300 0.244 0.000 2.509 892 Y HA 0.223 4.771 4.550 -0.004 0.000 0.270 892 Y C 0.840 177.022 175.900 0.470 0.000 1.103 892 Y CA 0.128 58.442 58.100 0.356 0.000 1.278 892 Y CB 0.361 38.861 38.460 0.065 0.000 1.087 892 Y HN 0.346 nan 8.280 nan 0.000 0.542 893 R N 1.150 121.907 120.500 0.427 0.000 2.388 893 R HA 0.424 4.762 4.340 -0.004 0.000 0.314 893 R C -1.106 175.293 176.300 0.165 0.000 0.959 893 R CA -0.369 55.938 56.100 0.345 0.000 0.851 893 R CB 1.420 31.867 30.300 0.246 0.000 1.168 893 R HN 0.059 nan 8.270 nan 0.000 0.472 894 L N 4.359 125.591 121.223 0.014 0.000 2.453 894 L HA 0.407 4.745 4.340 -0.004 0.000 0.261 894 L C -1.651 175.126 176.870 -0.156 0.000 1.179 894 L CA -1.809 52.913 54.840 -0.197 0.000 0.813 894 L CB 0.466 42.246 42.059 -0.464 0.000 1.110 894 L HN 0.307 nan 8.230 nan 0.000 0.466 895 P HA 0.142 nan 4.420 nan 0.000 0.278 895 P C -1.103 175.946 177.300 -0.419 0.000 1.258 895 P CA -0.649 62.163 63.100 -0.479 0.000 0.811 895 P CB 1.091 32.380 31.700 -0.686 0.000 1.063 896 A N 1.795 124.462 122.820 -0.256 0.000 3.063 896 A HA 0.182 4.500 4.320 -0.004 0.000 0.263 896 A C 0.042 177.597 177.584 -0.048 0.000 1.736 896 A CA -0.405 51.571 52.037 -0.101 0.000 1.408 896 A CB -1.896 17.080 19.000 -0.041 0.000 1.108 896 A HN 0.416 nan 8.150 nan 0.000 0.621 897 Y N 0.406 120.715 120.300 0.014 0.000 2.683 897 Y HA 0.027 4.575 4.550 -0.004 0.000 0.340 897 Y C -1.035 174.874 175.900 0.016 0.000 1.245 897 Y CA -1.302 56.807 58.100 0.015 0.000 1.485 897 Y CB 0.314 38.787 38.460 0.022 0.000 1.328 897 Y HN 0.429 nan 8.280 nan 0.000 0.603 898 P HA -0.258 nan 4.420 nan 0.000 0.215 898 P C 1.279 178.629 177.300 0.084 0.000 1.157 898 P CA 1.936 65.095 63.100 0.098 0.000 0.874 898 P CB 0.162 31.904 31.700 0.071 0.000 0.790 899 E N 0.018 120.269 120.200 0.085 0.000 2.110 899 E HA -0.252 4.096 4.350 -0.004 0.000 0.193 899 E C 2.073 178.718 176.600 0.075 0.000 0.988 899 E CA 1.182 57.616 56.400 0.057 0.000 0.804 899 E CB -0.227 29.489 29.700 0.027 0.000 0.745 899 E HN 0.080 nan 8.360 nan 0.000 0.458 900 K N 0.091 120.564 120.400 0.122 0.000 2.097 900 K HA -0.113 4.205 4.320 -0.004 0.000 0.205 900 K C 2.021 178.671 176.600 0.084 0.000 1.050 900 K CA 1.197 57.553 56.287 0.115 0.000 0.938 900 K CB 0.116 32.711 32.500 0.158 0.000 0.718 900 K HN 0.047 nan 8.250 nan 0.000 0.442 901 V N 1.764 121.723 119.914 0.075 0.000 2.307 901 V HA -0.246 3.872 4.120 -0.004 0.000 0.245 901 V C 2.324 178.441 176.094 0.038 0.000 1.045 901 V CA 1.477 63.806 62.300 0.049 0.000 1.024 901 V CB -0.334 31.512 31.823 0.037 0.000 0.651 901 V HN 0.329 nan 8.190 nan 0.000 0.449 902 L N -0.260 120.984 121.223 0.035 0.000 2.042 902 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 902 L C 2.609 179.496 176.870 0.027 0.000 1.076 902 L CA 1.901 56.755 54.840 0.023 0.000 0.749 902 L CB -0.640 41.430 42.059 0.019 0.000 0.893 902 L HN 0.409 nan 8.230 nan 0.000 0.432 903 E N -0.108 120.114 120.200 0.036 0.000 2.110 903 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 903 E C 2.246 178.870 176.600 0.039 0.000 0.988 903 E CA 1.178 57.600 56.400 0.036 0.000 0.804 903 E CB -0.169 29.555 29.700 0.041 0.000 0.745 903 E HN 0.520 nan 8.360 nan 0.000 0.458 904 A N 0.843 123.691 122.820 0.048 0.000 1.930 904 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 904 A C 2.058 179.665 177.584 0.038 0.000 1.175 904 A CA 0.797 52.865 52.037 0.053 0.000 0.627 904 A CB -0.334 18.704 19.000 0.065 0.000 0.815 904 A HN 0.119 nan 8.150 nan 0.000 0.443 905 L N -0.231 121.009 121.223 0.028 0.000 2.079 905 L HA -0.101 4.237 4.340 -0.004 0.000 0.210 905 L C 1.961 178.842 176.870 0.018 0.000 1.081 905 L CA 1.927 56.778 54.840 0.019 0.000 0.752 905 L CB -0.589 41.476 42.059 0.010 0.000 0.896 905 L HN 0.371 nan 8.230 nan 0.000 0.433 906 K N -1.271 119.140 120.400 0.019 0.000 2.374 906 K HA 0.261 4.579 4.320 -0.004 0.000 0.196 906 K C 0.916 177.526 176.600 0.017 0.000 1.023 906 K CA 0.134 56.430 56.287 0.015 0.000 1.103 906 K CB 0.309 32.817 32.500 0.013 0.000 0.848 906 K HN 0.238 nan 8.250 nan 0.000 0.528 907 A N 0.000 122.833 122.820 0.022 0.000 2.254 907 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 907 A CA 0.000 52.050 52.037 0.022 0.000 0.836 907 A CB 0.000 19.018 19.000 0.031 0.000 0.831 907 A HN 0.000 nan 8.150 nan 0.000 0.486