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 3ksa_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIQNMSLEDI MGERFGRYSK YIIQDRALPD IRDGLKPVQR RILYSMNKDS DATA SEQUENCE NTFDKSYRKS AKSVGNIMGN FHPHGDSSIY DAMVRMSQNW KNREILVEMH DATA SEQUENCE GNNGSMDGDP PAAMRYTEAR LSEIAGYLLQ DIEKKTVPFA WNFDDTEKEP DATA SEQUENCE TVLPAAFPNL LVNGSTGISA GYATDIPPHN LAEVIDAAVY MIDHPTAKID DATA SEQUENCE KLMEFLPGPD FPTGAIIQGR DEIKKAYETG KGRVVVRSKT EIEKXXXXXX DATA SEQUENCE QIVITEIPYE INKANLVKKI DDVRVNNKVA GIAXVRDESD RDGLRIAIEL DATA SEQUENCE KKDANTELVL NYLFKYTDLQ INYNFNMVAI DNFTPRQVGI VPILSSYIAH DATA SEQUENCE RREVILARSR FDKEKAEKRL HIVEGLIRVI SILDEVIALI RASENKADAK DATA SEQUENCE ENLKVSYDFT EEQAEAIVTL QLYRLTNTDV VVLQEEEAEL REKIAMLAAI DATA SEQUENCE IGDERTMYNL MKKELREVKK KFATPRLSSL E 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 4 I N 0.034 120.603 120.570 -0.002 0.000 2.731 4 I HA 0.726 4.888 4.170 -0.012 0.000 0.289 4 I C -0.316 175.801 176.117 -0.001 0.000 1.399 4 I CA 0.029 61.328 61.300 -0.002 0.000 1.048 4 I CB 1.732 39.731 38.000 -0.002 0.000 1.345 4 I HN 1.147 nan 8.210 nan 0.000 0.425 5 Q N 4.711 124.511 119.800 -0.001 0.000 2.293 5 Q HA 0.622 4.955 4.340 -0.012 0.000 0.261 5 Q C -1.148 174.853 176.000 0.001 0.000 0.960 5 Q CA -0.787 55.016 55.803 0.000 0.000 0.882 5 Q CB 1.593 30.332 28.738 0.001 0.000 1.275 5 Q HN 0.698 nan 8.270 nan 0.000 0.445 6 N N 2.185 120.886 118.700 0.001 0.000 2.425 6 N HA 0.625 5.358 4.740 -0.012 0.000 0.268 6 N C -1.078 174.434 175.510 0.003 0.000 0.991 6 N CA -0.143 52.908 53.050 0.002 0.000 0.931 6 N CB 0.948 39.436 38.487 0.001 0.000 1.130 6 N HN 0.754 nan 8.380 nan 0.000 0.493 7 M N 0.579 120.180 119.600 0.003 0.000 2.572 7 M HA 0.292 4.765 4.480 -0.012 0.000 0.299 7 M C 0.589 176.892 176.300 0.004 0.000 1.205 7 M CA -0.847 54.456 55.300 0.005 0.000 0.876 7 M CB 2.035 34.639 32.600 0.007 0.000 1.728 7 M HN 0.495 nan 8.290 nan 0.000 0.458 8 S N 1.432 117.135 115.700 0.005 0.000 2.625 8 S HA 0.328 4.790 4.470 -0.012 0.000 0.262 8 S C 0.599 175.202 174.600 0.004 0.000 1.223 8 S CA -0.644 57.558 58.200 0.004 0.000 0.993 8 S CB 0.694 63.897 63.200 0.004 0.000 1.051 8 S HN 0.845 nan 8.310 nan 0.000 0.562 9 L N 0.115 121.339 121.223 0.002 0.000 2.316 9 L HA 0.212 4.545 4.340 -0.012 0.000 0.207 9 L C 2.956 179.827 176.870 0.001 0.000 1.070 9 L CA 1.980 56.820 54.840 -0.000 0.000 0.820 9 L CB -1.851 40.205 42.059 -0.005 0.000 0.992 9 L HN 1.037 nan 8.230 nan 0.000 0.466 10 E N 0.508 120.708 120.200 0.000 0.000 2.017 10 E HA -0.268 4.075 4.350 -0.012 0.000 0.193 10 E C 1.797 178.404 176.600 0.011 0.000 0.997 10 E CA 2.019 58.420 56.400 0.001 0.000 0.804 10 E CB -1.713 27.987 29.700 0.000 0.000 0.757 10 E HN 0.679 nan 8.360 nan 0.000 0.448 11 D N 0.414 120.823 120.400 0.014 0.000 2.097 11 D HA -0.029 4.604 4.640 -0.012 0.000 0.195 11 D C 2.161 178.478 176.300 0.029 0.000 0.989 11 D CA 1.556 55.569 54.000 0.022 0.000 0.827 11 D CB -0.469 40.342 40.800 0.018 0.000 0.966 11 D HN 0.467 nan 8.370 nan 0.000 0.456 12 I N -0.241 120.343 120.570 0.024 0.000 2.163 12 I HA -0.254 3.909 4.170 -0.012 0.000 0.243 12 I C 2.898 179.040 176.117 0.043 0.000 1.085 12 I CA 1.282 62.599 61.300 0.028 0.000 1.347 12 I CB -0.229 37.782 38.000 0.018 0.000 1.044 12 I HN 0.247 nan 8.210 nan 0.000 0.408 13 M N 0.260 119.881 119.600 0.035 0.000 2.159 13 M HA -0.137 4.335 4.480 -0.012 0.000 0.263 13 M C 2.341 178.694 176.300 0.088 0.000 1.063 13 M CA 1.825 57.152 55.300 0.045 0.000 1.110 13 M CB -1.388 31.213 32.600 0.003 0.000 1.374 13 M HN 0.368 nan 8.290 nan 0.000 0.411 14 G N 0.255 109.097 108.800 0.071 0.000 2.552 14 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.216 14 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.216 14 G C 1.462 176.439 174.900 0.129 0.000 1.240 14 G CA 2.210 47.368 45.100 0.097 0.000 0.796 14 G HN 0.526 nan 8.290 nan 0.000 0.568 15 E N 0.906 121.160 120.200 0.091 0.000 2.033 15 E HA -0.231 4.112 4.350 -0.012 0.000 0.199 15 E C 2.507 179.170 176.600 0.105 0.000 1.011 15 E CA 1.927 58.377 56.400 0.083 0.000 0.815 15 E CB -0.652 29.081 29.700 0.054 0.000 0.755 15 E HN 0.291 nan 8.360 nan 0.000 0.451 16 R N -0.786 119.777 120.500 0.106 0.000 2.117 16 R HA -0.011 4.321 4.340 -0.012 0.000 0.243 16 R C 2.186 178.591 176.300 0.174 0.000 1.143 16 R CA 1.348 57.514 56.100 0.110 0.000 0.968 16 R CB -1.302 29.049 30.300 0.084 0.000 0.863 16 R HN 0.616 nan 8.270 nan 0.000 0.444 17 F N 0.606 120.591 119.950 0.059 0.000 2.098 17 F HA -0.055 4.464 4.527 -0.012 0.000 0.294 17 F C 2.389 178.271 175.800 0.137 0.000 1.107 17 F CA 1.583 59.639 58.000 0.094 0.000 1.234 17 F CB -0.537 38.505 39.000 0.070 0.000 1.002 17 F HN 0.161 nan 8.300 nan 0.000 0.472 18 G N 0.141 109.055 108.800 0.191 0.000 2.469 18 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.219 18 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.219 18 G C 1.748 176.670 174.900 0.037 0.000 1.150 18 G CA 0.988 46.147 45.100 0.098 0.000 0.763 18 G HN 0.267 nan 8.290 nan 0.000 0.561 19 R N -1.118 119.415 120.500 0.055 0.000 2.088 19 R HA -0.130 4.203 4.340 -0.012 0.000 0.232 19 R C 2.343 178.679 176.300 0.060 0.000 1.136 19 R CA 1.743 57.872 56.100 0.049 0.000 0.926 19 R CB -0.695 29.634 30.300 0.048 0.000 0.837 19 R HN 0.475 nan 8.270 nan 0.000 0.429 20 Y N 1.702 121.948 120.300 -0.091 0.000 2.097 20 Y HA -0.292 4.250 4.550 -0.012 0.000 0.282 20 Y C 2.613 178.427 175.900 -0.143 0.000 1.152 20 Y CA 2.024 60.066 58.100 -0.097 0.000 1.136 20 Y CB -0.371 37.997 38.460 -0.153 0.000 0.975 20 Y HN 0.154 nan 8.280 nan 0.000 0.498 21 S N 0.089 115.650 115.700 -0.231 0.000 2.374 21 S HA -0.289 4.173 4.470 -0.012 0.000 0.227 21 S C 2.084 176.598 174.600 -0.144 0.000 1.037 21 S CA 1.628 59.659 58.200 -0.281 0.000 1.024 21 S CB -0.643 62.368 63.200 -0.316 0.000 0.861 21 S HN 0.481 nan 8.310 nan 0.000 0.456 22 K N 0.358 120.716 120.400 -0.069 0.000 1.985 22 K HA -0.155 4.158 4.320 -0.012 0.000 0.210 22 K C 2.128 178.717 176.600 -0.018 0.000 1.047 22 K CA 1.654 57.930 56.287 -0.018 0.000 0.932 22 K CB -0.499 32.013 32.500 0.021 0.000 0.716 22 K HN 0.527 nan 8.250 nan 0.000 0.439 23 Y N 1.080 121.295 120.300 -0.143 0.000 2.151 23 Y HA -0.288 4.254 4.550 -0.012 0.000 0.284 23 Y C 2.040 177.824 175.900 -0.192 0.000 1.166 23 Y CA 1.183 59.199 58.100 -0.140 0.000 1.163 23 Y CB 0.045 38.426 38.460 -0.132 0.000 0.974 23 Y HN 0.089 nan 8.280 nan 0.000 0.511 24 I N 0.436 120.828 120.570 -0.296 0.000 2.142 24 I HA -0.327 3.836 4.170 -0.012 0.000 0.240 24 I C 2.375 178.340 176.117 -0.254 0.000 1.078 24 I CA 1.465 62.543 61.300 -0.369 0.000 1.343 24 I CB -1.240 36.502 38.000 -0.430 0.000 1.046 24 I HN 0.348 nan 8.210 nan 0.000 0.405 25 I N 0.176 120.640 120.570 -0.178 0.000 2.113 25 I HA -0.354 3.809 4.170 -0.012 0.000 0.238 25 I C 2.627 178.652 176.117 -0.154 0.000 1.070 25 I CA 1.479 62.697 61.300 -0.136 0.000 1.332 25 I CB -0.477 37.457 38.000 -0.110 0.000 1.044 25 I HN 0.321 nan 8.210 nan 0.000 0.402 26 Q N 0.517 120.233 119.800 -0.139 0.000 1.941 26 Q HA -0.211 4.121 4.340 -0.012 0.000 0.201 26 Q C 1.847 177.742 176.000 -0.175 0.000 0.982 26 Q CA 1.792 57.528 55.803 -0.112 0.000 0.839 26 Q CB -0.203 28.514 28.738 -0.035 0.000 0.904 26 Q HN 0.374 nan 8.270 nan 0.000 0.427 27 D N -0.679 119.543 120.400 -0.296 0.000 2.269 27 D HA -0.025 4.607 4.640 -0.012 0.000 0.208 27 D C 1.653 177.703 176.300 -0.417 0.000 0.963 27 D CA 0.764 54.512 54.000 -0.419 0.000 0.864 27 D CB 0.249 40.578 40.800 -0.784 0.000 0.936 27 D HN 0.064 nan 8.370 nan 0.000 0.505 28 R N -0.732 119.530 120.500 -0.396 0.000 2.076 28 R HA 0.338 4.671 4.340 -0.012 0.000 0.203 28 R C 1.802 178.001 176.300 -0.168 0.000 1.229 28 R CA 0.733 56.669 56.100 -0.274 0.000 1.094 28 R CB 0.043 30.180 30.300 -0.272 0.000 0.991 28 R HN 0.064 nan 8.270 nan 0.000 0.471 29 A N 1.124 123.855 122.820 -0.148 0.000 1.887 29 A HA 0.239 4.551 4.320 -0.012 0.000 0.212 29 A C 0.931 178.464 177.584 -0.084 0.000 1.198 29 A CA 0.250 52.230 52.037 -0.094 0.000 0.628 29 A CB -0.166 18.794 19.000 -0.067 0.000 0.847 29 A HN 0.108 nan 8.150 nan 0.000 0.449 30 L N 1.896 123.060 121.223 -0.098 0.000 2.305 30 L HA 0.307 4.640 4.340 -0.012 0.000 0.281 30 L C -2.329 174.481 176.870 -0.101 0.000 1.085 30 L CA -2.048 52.737 54.840 -0.091 0.000 0.813 30 L CB 0.743 42.736 42.059 -0.109 0.000 1.157 30 L HN 0.157 nan 8.230 nan 0.000 0.436 31 P HA 0.019 nan 4.420 nan 0.000 0.275 31 P C -0.805 176.424 177.300 -0.118 0.000 1.228 31 P CA -0.337 62.703 63.100 -0.100 0.000 0.786 31 P CB 0.910 32.560 31.700 -0.084 0.000 0.927 32 D N 1.770 122.087 120.400 -0.139 0.000 2.389 32 D HA 0.042 4.674 4.640 -0.012 0.000 0.247 32 D C 1.196 177.399 176.300 -0.163 0.000 1.128 32 D CA -0.180 53.720 54.000 -0.167 0.000 0.884 32 D CB 0.905 41.585 40.800 -0.201 0.000 1.194 32 D HN 0.313 nan 8.370 nan 0.000 0.441 33 I N 3.627 124.102 120.570 -0.159 0.000 2.916 33 I HA -0.181 3.982 4.170 -0.012 0.000 0.267 33 I C 1.900 177.933 176.117 -0.141 0.000 1.263 33 I CA 0.673 61.896 61.300 -0.129 0.000 1.471 33 I CB 0.141 38.076 38.000 -0.108 0.000 1.089 33 I HN 0.323 nan 8.210 nan 0.000 0.468 34 R N 0.352 120.717 120.500 -0.226 0.000 2.105 34 R HA -0.035 4.298 4.340 -0.012 0.000 0.214 34 R C 1.241 177.378 176.300 -0.271 0.000 1.091 34 R CA 1.375 57.275 56.100 -0.333 0.000 1.007 34 R CB -0.080 29.807 30.300 -0.688 0.000 0.912 34 R HN 0.410 nan 8.270 nan 0.000 0.450 35 D N -1.261 118.977 120.400 -0.271 0.000 2.469 35 D HA 0.079 4.712 4.640 -0.012 0.000 0.213 35 D C 0.896 177.069 176.300 -0.210 0.000 1.135 35 D CA 0.361 54.227 54.000 -0.223 0.000 0.834 35 D CB 0.454 41.121 40.800 -0.221 0.000 1.009 35 D HN 0.206 nan 8.370 nan 0.000 0.507 36 G N 1.003 109.694 108.800 -0.182 0.000 2.283 36 G HA2 -0.271 3.681 3.960 -0.012 0.000 0.280 36 G HA3 -0.271 3.681 3.960 -0.012 0.000 0.280 36 G C -0.140 174.677 174.900 -0.138 0.000 1.029 36 G CA 0.681 45.690 45.100 -0.151 0.000 0.840 36 G HN 0.432 nan 8.290 nan 0.000 0.505 37 L N -1.040 120.097 121.223 -0.143 0.000 2.346 37 L HA 0.553 4.886 4.340 -0.012 0.000 0.274 37 L C 0.497 177.297 176.870 -0.117 0.000 1.007 37 L CA -1.186 53.579 54.840 -0.125 0.000 0.818 37 L CB 1.719 43.700 42.059 -0.131 0.000 1.284 37 L HN 0.031 nan 8.230 nan 0.000 0.424 38 K N 2.600 122.938 120.400 -0.103 0.000 2.154 38 K HA 0.240 4.553 4.320 -0.012 0.000 0.264 38 K C -1.755 174.783 176.600 -0.102 0.000 1.008 38 K CA -1.392 54.834 56.287 -0.102 0.000 0.937 38 K CB 0.617 33.061 32.500 -0.094 0.000 1.002 38 K HN 0.187 nan 8.250 nan 0.000 0.469 39 P HA -0.296 nan 4.420 nan 0.000 0.219 39 P C 1.133 178.384 177.300 -0.083 0.000 1.161 39 P CA 1.284 64.347 63.100 -0.061 0.000 0.909 39 P CB 0.007 31.694 31.700 -0.023 0.000 0.793 40 V N -0.849 118.983 119.914 -0.137 0.000 2.287 40 V HA -0.325 3.787 4.120 -0.012 0.000 0.248 40 V C 2.501 178.483 176.094 -0.188 0.000 1.053 40 V CA 2.082 64.200 62.300 -0.304 0.000 1.027 40 V CB -1.719 29.930 31.823 -0.290 0.000 0.646 40 V HN 0.130 nan 8.190 nan 0.000 0.447 41 Q N -0.197 119.525 119.800 -0.130 0.000 2.029 41 Q HA -0.277 4.055 4.340 -0.012 0.000 0.209 41 Q C 2.538 178.485 176.000 -0.089 0.000 0.999 41 Q CA 2.476 58.219 55.803 -0.099 0.000 0.857 41 Q CB -0.365 28.319 28.738 -0.091 0.000 0.926 41 Q HN 0.536 nan 8.270 nan 0.000 0.415 42 R N 0.353 120.794 120.500 -0.098 0.000 2.096 42 R HA -0.177 4.155 4.340 -0.012 0.000 0.240 42 R C 2.252 178.500 176.300 -0.088 0.000 1.139 42 R CA 1.774 57.815 56.100 -0.099 0.000 0.952 42 R CB -0.027 30.198 30.300 -0.126 0.000 0.854 42 R HN 0.134 nan 8.270 nan 0.000 0.436 43 R N 0.057 120.499 120.500 -0.096 0.000 2.096 43 R HA -0.079 4.254 4.340 -0.012 0.000 0.235 43 R C 2.333 178.595 176.300 -0.063 0.000 1.127 43 R CA 1.637 57.676 56.100 -0.101 0.000 0.968 43 R CB -0.261 30.040 30.300 0.002 0.000 0.861 43 R HN 0.309 nan 8.270 nan 0.000 0.440 44 I N 0.774 121.317 120.570 -0.046 0.000 2.099 44 I HA -0.337 3.826 4.170 -0.012 0.000 0.239 44 I C 2.292 178.410 176.117 0.002 0.000 1.066 44 I CA 1.549 62.846 61.300 -0.004 0.000 1.324 44 I CB -0.633 37.357 38.000 -0.018 0.000 1.037 44 I HN 0.176 nan 8.210 nan 0.000 0.401 45 L N -0.150 121.068 121.223 -0.007 0.000 1.971 45 L HA -0.306 4.026 4.340 -0.012 0.000 0.215 45 L C 2.766 179.649 176.870 0.022 0.000 1.072 45 L CA 2.046 56.892 54.840 0.011 0.000 0.758 45 L CB -0.873 41.188 42.059 0.003 0.000 0.889 45 L HN 0.210 nan 8.230 nan 0.000 0.433 46 Y N -0.233 119.988 120.300 -0.132 0.000 2.097 46 Y HA -0.368 4.175 4.550 -0.012 0.000 0.282 46 Y C 3.005 178.823 175.900 -0.136 0.000 1.152 46 Y CA 2.021 60.026 58.100 -0.159 0.000 1.136 46 Y CB -0.268 38.022 38.460 -0.283 0.000 0.975 46 Y HN 0.247 nan 8.280 nan 0.000 0.498 47 S N 0.321 115.898 115.700 -0.205 0.000 2.353 47 S HA -0.295 4.168 4.470 -0.012 0.000 0.222 47 S C 2.053 176.629 174.600 -0.039 0.000 1.035 47 S CA 2.010 60.156 58.200 -0.091 0.000 1.025 47 S CB -0.541 62.756 63.200 0.162 0.000 0.902 47 S HN 0.619 nan 8.310 nan 0.000 0.440 48 M N 1.185 120.785 119.600 0.000 0.000 2.073 48 M HA -0.161 4.312 4.480 -0.012 0.000 0.258 48 M C 2.385 178.682 176.300 -0.006 0.000 1.070 48 M CA 2.264 57.580 55.300 0.026 0.000 1.103 48 M CB -0.979 31.651 32.600 0.050 0.000 1.321 48 M HN 0.551 nan 8.290 nan 0.000 0.405 49 N N 0.624 119.300 118.700 -0.039 0.000 2.120 49 N HA -0.172 4.560 4.740 -0.012 0.000 0.188 49 N C 1.821 177.276 175.510 -0.092 0.000 1.024 49 N CA 2.791 55.816 53.050 -0.041 0.000 0.852 49 N CB -0.204 38.267 38.487 -0.027 0.000 1.003 49 N HN 0.258 nan 8.380 nan 0.000 0.424 50 K N -0.107 120.162 120.400 -0.217 0.000 2.063 50 K HA -0.090 4.223 4.320 -0.012 0.000 0.208 50 K C 1.888 178.439 176.600 -0.082 0.000 1.048 50 K CA 2.155 58.312 56.287 -0.216 0.000 0.928 50 K CB -2.112 30.148 32.500 -0.400 0.000 0.713 50 K HN 0.682 nan 8.250 nan 0.000 0.442 51 D N 1.281 121.656 120.400 -0.042 0.000 2.355 51 D HA 0.261 4.893 4.640 -0.012 0.000 0.253 51 D C 0.742 177.046 176.300 0.007 0.000 1.187 51 D CA 0.727 54.729 54.000 0.003 0.000 0.900 51 D CB -1.523 39.298 40.800 0.035 0.000 0.915 51 D HN 0.880 nan 8.370 nan 0.000 0.516 52 S N -0.065 115.633 115.700 -0.003 0.000 3.449 52 S HA -0.249 4.213 4.470 -0.012 0.000 0.195 52 S C 0.231 174.841 174.600 0.018 0.000 0.539 52 S CA 0.472 58.678 58.200 0.009 0.000 1.393 52 S CB -1.386 61.819 63.200 0.008 0.000 1.019 52 S HN 0.590 nan 8.310 nan 0.000 0.333 53 N N 2.551 121.270 118.700 0.030 0.000 3.234 53 N HA 0.261 4.994 4.740 -0.012 0.000 0.272 53 N C -0.172 175.373 175.510 0.058 0.000 1.254 53 N CA 0.175 53.250 53.050 0.042 0.000 1.087 53 N CB 0.743 39.267 38.487 0.061 0.000 1.356 53 N HN 0.837 nan 8.380 nan 0.000 0.511 54 T N -1.304 113.278 114.554 0.047 0.000 2.908 54 T HA 0.257 4.599 4.350 -0.012 0.000 0.290 54 T C 1.555 176.303 174.700 0.080 0.000 1.034 54 T CA -0.852 61.325 62.100 0.129 0.000 1.010 54 T CB 0.640 69.626 68.868 0.197 0.000 1.068 54 T HN 0.157 nan 8.240 nan 0.000 0.481 55 F N 1.564 121.506 119.950 -0.013 0.000 2.204 55 F HA -0.226 4.294 4.527 -0.012 0.000 0.301 55 F C 1.533 177.291 175.800 -0.071 0.000 1.058 55 F CA 1.862 59.841 58.000 -0.036 0.000 1.313 55 F CB -1.037 37.977 39.000 0.023 0.000 1.051 55 F HN 0.709 nan 8.300 nan 0.000 0.505 56 D N 0.164 119.742 120.400 -1.371 0.000 2.333 56 D HA -0.016 4.616 4.640 -0.012 0.000 0.208 56 D C 0.240 176.219 176.300 -0.535 0.000 0.984 56 D CA 0.219 53.461 54.000 -1.262 0.000 0.873 56 D CB -0.044 40.033 40.800 -1.205 0.000 0.935 56 D HN 0.413 nan 8.370 nan 0.000 0.521 57 K N 0.587 120.766 120.400 -0.368 0.000 2.258 57 K HA 0.335 4.648 4.320 -0.012 0.000 0.236 57 K C 0.085 176.538 176.600 -0.245 0.000 1.008 57 K CA -0.805 55.342 56.287 -0.232 0.000 0.869 57 K CB 1.768 34.184 32.500 -0.140 0.000 1.171 57 K HN -0.086 nan 8.250 nan 0.000 0.447 58 S N 0.283 115.878 115.700 -0.175 0.000 2.549 58 S HA -0.049 4.414 4.470 -0.012 0.000 0.278 58 S C -0.215 174.297 174.600 -0.147 0.000 1.344 58 S CA -0.096 58.010 58.200 -0.158 0.000 1.025 58 S CB 0.045 63.210 63.200 -0.058 0.000 0.851 58 S HN 0.333 nan 8.310 nan 0.000 0.530 59 Y N 1.519 121.806 120.300 -0.022 0.000 2.258 59 Y HA 0.495 5.038 4.550 -0.012 0.000 0.345 59 Y C 1.162 177.070 175.900 0.013 0.000 1.303 59 Y CA 0.463 58.567 58.100 0.006 0.000 1.537 59 Y CB 0.437 38.897 38.460 -0.000 0.000 1.383 59 Y HN 0.909 nan 8.280 nan 0.000 0.606 60 R N 0.777 121.420 120.500 0.239 0.000 2.522 60 R HA 0.408 4.741 4.340 -0.012 0.000 0.283 60 R C -0.920 175.459 176.300 0.131 0.000 1.074 60 R CA -1.638 54.546 56.100 0.141 0.000 0.925 60 R CB 0.521 30.882 30.300 0.102 0.000 1.205 60 R HN 0.611 nan 8.270 nan 0.000 0.436 61 K N 1.980 122.437 120.400 0.095 0.000 2.289 61 K HA -0.110 4.202 4.320 -0.012 0.000 0.251 61 K C 1.163 177.813 176.600 0.084 0.000 1.307 61 K CA 1.164 57.496 56.287 0.074 0.000 1.290 61 K CB -0.507 32.018 32.500 0.042 0.000 0.757 61 K HN 0.777 nan 8.250 nan 0.000 0.513 62 S N 2.526 118.295 115.700 0.115 0.000 2.406 62 S HA -0.379 4.083 4.470 -0.012 0.000 0.242 62 S C 1.914 176.567 174.600 0.088 0.000 1.079 62 S CA 1.771 60.064 58.200 0.154 0.000 1.133 62 S CB -0.422 62.938 63.200 0.268 0.000 1.005 62 S HN 0.798 nan 8.310 nan 0.000 0.443 63 A N 1.195 124.016 122.820 0.001 0.000 1.940 63 A HA -0.182 4.130 4.320 -0.012 0.000 0.219 63 A C 2.062 179.660 177.584 0.023 0.000 1.176 63 A CA 1.953 53.973 52.037 -0.029 0.000 0.631 63 A CB -0.555 18.396 19.000 -0.081 0.000 0.814 63 A HN 0.504 nan 8.150 nan 0.000 0.446 64 K N -0.228 120.193 120.400 0.036 0.000 2.032 64 K HA -0.136 4.176 4.320 -0.012 0.000 0.209 64 K C 2.336 178.982 176.600 0.076 0.000 1.048 64 K CA 1.602 57.919 56.287 0.050 0.000 0.927 64 K CB -0.230 32.298 32.500 0.048 0.000 0.712 64 K HN 0.445 nan 8.250 nan 0.000 0.441 65 S N 0.465 116.221 115.700 0.094 0.000 2.365 65 S HA -0.159 4.303 4.470 -0.012 0.000 0.225 65 S C 1.973 176.655 174.600 0.136 0.000 1.039 65 S CA 1.692 59.963 58.200 0.118 0.000 1.033 65 S CB -0.319 62.961 63.200 0.133 0.000 0.887 65 S HN 0.169 nan 8.310 nan 0.000 0.447 66 V N 1.593 121.588 119.914 0.134 0.000 2.343 66 V HA -0.131 3.982 4.120 -0.012 0.000 0.247 66 V C 2.655 178.833 176.094 0.141 0.000 1.051 66 V CA 1.867 64.257 62.300 0.149 0.000 1.036 66 V CB -1.707 30.196 31.823 0.134 0.000 0.654 66 V HN 0.573 nan 8.190 nan 0.000 0.451 67 G N 0.206 109.069 108.800 0.104 0.000 2.440 67 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.218 67 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.218 67 G C 1.404 176.374 174.900 0.118 0.000 1.154 67 G CA 1.330 46.488 45.100 0.096 0.000 0.767 67 G HN 0.583 nan 8.290 nan 0.000 0.552 68 N N 0.293 119.067 118.700 0.123 0.000 2.142 68 N HA -0.010 4.723 4.740 -0.012 0.000 0.186 68 N C 2.170 177.803 175.510 0.204 0.000 1.023 68 N CA 0.897 54.028 53.050 0.134 0.000 0.852 68 N CB -0.168 38.394 38.487 0.125 0.000 0.998 68 N HN 0.339 nan 8.380 nan 0.000 0.424 69 I N 0.430 121.160 120.570 0.268 0.000 2.127 69 I HA -0.335 3.827 4.170 -0.012 0.000 0.241 69 I C 2.273 178.629 176.117 0.398 0.000 1.075 69 I CA 1.224 62.761 61.300 0.395 0.000 1.334 69 I CB -0.244 37.936 38.000 0.301 0.000 1.040 69 I HN 0.239 nan 8.210 nan 0.000 0.405 70 M N 0.280 120.065 119.600 0.308 0.000 2.082 70 M HA -0.202 4.270 4.480 -0.012 0.000 0.258 70 M C 2.279 178.747 176.300 0.280 0.000 1.069 70 M CA 2.348 57.825 55.300 0.295 0.000 1.102 70 M CB -0.716 32.004 32.600 0.200 0.000 1.336 70 M HN 0.405 nan 8.290 nan 0.000 0.404 71 G N -0.281 108.639 108.800 0.200 0.000 2.404 71 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.215 71 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.215 71 G C 1.207 176.189 174.900 0.138 0.000 1.174 71 G CA 0.981 46.181 45.100 0.166 0.000 0.780 71 G HN 0.384 nan 8.290 nan 0.000 0.537 72 N N 0.227 118.884 118.700 -0.072 0.000 2.182 72 N HA 0.076 4.809 4.740 -0.012 0.000 0.186 72 N C 1.792 176.910 175.510 -0.653 0.000 1.036 72 N CA 0.971 53.697 53.050 -0.540 0.000 0.850 72 N CB -0.424 37.435 38.487 -1.046 0.000 1.010 72 N HN 0.409 nan 8.380 nan 0.000 0.432 73 F N -1.149 118.929 119.950 0.214 0.000 2.500 73 F HA 0.240 4.760 4.527 -0.012 0.000 0.285 73 F C 0.616 176.723 175.800 0.513 0.000 1.088 73 F CA -0.041 58.113 58.000 0.258 0.000 1.432 73 F CB -0.024 39.136 39.000 0.267 0.000 1.131 73 F HN 0.005 nan 8.300 nan 0.000 0.582 74 H N 1.964 121.396 119.070 0.604 0.000 2.786 74 H HA 0.361 4.910 4.556 -0.012 0.000 0.284 74 H C -2.683 172.888 175.328 0.406 0.000 1.104 74 H CA -2.941 53.419 56.048 0.520 0.000 1.339 74 H CB 1.108 31.114 29.762 0.407 0.000 1.427 74 H HN -0.239 nan 8.280 nan 0.000 0.497 75 P HA 0.130 nan 4.420 nan 0.000 0.230 75 P C -0.741 176.061 177.300 -0.830 0.000 1.791 75 P CA 0.470 63.262 63.100 -0.513 0.000 1.020 75 P CB -0.088 31.137 31.700 -0.792 0.000 1.977 76 H N -1.008 118.008 119.070 -0.090 0.000 3.110 76 H HA 0.396 4.945 4.556 -0.012 0.000 0.277 76 H C 0.498 175.872 175.328 0.076 0.000 1.571 76 H CA -1.101 54.937 56.048 -0.017 0.000 1.206 76 H CB 0.583 30.329 29.762 -0.025 0.000 1.852 76 H HN 0.099 nan 8.280 nan 0.000 0.629 77 G N 0.079 109.029 108.800 0.250 0.000 2.491 77 G HA2 0.033 3.986 3.960 -0.012 0.000 0.238 77 G HA3 0.033 3.986 3.960 -0.012 0.000 0.238 77 G C 0.232 175.248 174.900 0.194 0.000 1.277 77 G CA 0.225 45.429 45.100 0.173 0.000 0.851 77 G HN 0.615 nan 8.290 nan 0.000 0.573 78 D N 0.477 120.965 120.400 0.146 0.000 2.097 78 D HA -0.201 4.431 4.640 -0.012 0.000 0.197 78 D C 2.535 178.940 176.300 0.174 0.000 0.984 78 D CA 1.673 55.763 54.000 0.150 0.000 0.826 78 D CB -0.427 40.429 40.800 0.093 0.000 0.973 78 D HN 0.460 nan 8.370 nan 0.000 0.460 79 S N 0.550 116.341 115.700 0.151 0.000 2.374 79 S HA -0.248 4.214 4.470 -0.012 0.000 0.227 79 S C 2.026 176.730 174.600 0.172 0.000 1.037 79 S CA 1.647 59.951 58.200 0.173 0.000 1.024 79 S CB -0.936 62.343 63.200 0.132 0.000 0.861 79 S HN 0.275 nan 8.310 nan 0.000 0.456 80 S N 2.470 118.261 115.700 0.151 0.000 2.359 80 S HA -0.043 4.419 4.470 -0.012 0.000 0.224 80 S C 1.863 176.529 174.600 0.110 0.000 1.035 80 S CA 1.653 59.929 58.200 0.127 0.000 1.018 80 S CB -0.715 62.574 63.200 0.147 0.000 0.876 80 S HN 0.564 nan 8.310 nan 0.000 0.448 81 I N 0.018 120.679 120.570 0.151 0.000 2.113 81 I HA -0.205 3.958 4.170 -0.012 0.000 0.238 81 I C 2.427 178.616 176.117 0.120 0.000 1.070 81 I CA 1.769 63.134 61.300 0.108 0.000 1.332 81 I CB -0.457 37.645 38.000 0.170 0.000 1.044 81 I HN 0.259 nan 8.210 nan 0.000 0.402 82 Y N 1.930 122.263 120.300 0.054 0.000 2.224 82 Y HA -0.288 4.255 4.550 -0.012 0.000 0.289 82 Y C 2.150 178.073 175.900 0.039 0.000 1.146 82 Y CA 1.651 59.781 58.100 0.049 0.000 1.182 82 Y CB -0.407 38.089 38.460 0.060 0.000 0.983 82 Y HN 0.200 nan 8.280 nan 0.000 0.524 83 D N 0.118 120.526 120.400 0.013 0.000 2.104 83 D HA -0.198 4.435 4.640 -0.012 0.000 0.194 83 D C 2.303 178.521 176.300 -0.137 0.000 0.994 83 D CA 1.649 55.597 54.000 -0.086 0.000 0.830 83 D CB -0.564 40.257 40.800 0.035 0.000 0.959 83 D HN 0.477 nan 8.370 nan 0.000 0.452 84 A N 0.721 123.494 122.820 -0.079 0.000 1.902 84 A HA -0.162 4.150 4.320 -0.012 0.000 0.217 84 A C 2.208 179.721 177.584 -0.118 0.000 1.181 84 A CA 1.711 53.695 52.037 -0.088 0.000 0.623 84 A CB -0.645 18.313 19.000 -0.070 0.000 0.818 84 A HN 0.284 nan 8.150 nan 0.000 0.443 85 M N -0.193 119.332 119.600 -0.126 0.000 2.080 85 M HA -0.142 4.331 4.480 -0.012 0.000 0.260 85 M C 1.887 178.077 176.300 -0.183 0.000 1.068 85 M CA 2.162 57.391 55.300 -0.118 0.000 1.109 85 M CB -0.280 32.285 32.600 -0.059 0.000 1.342 85 M HN 0.178 nan 8.290 nan 0.000 0.405 86 V N 0.665 120.379 119.914 -0.333 0.000 2.332 86 V HA -0.299 3.814 4.120 -0.012 0.000 0.248 86 V C 2.489 178.458 176.094 -0.208 0.000 1.055 86 V CA 2.354 64.467 62.300 -0.312 0.000 1.038 86 V CB -1.023 30.537 31.823 -0.438 0.000 0.651 86 V HN 0.572 nan 8.190 nan 0.000 0.450 87 R N -0.126 120.262 120.500 -0.187 0.000 2.091 87 R HA -0.170 4.163 4.340 -0.012 0.000 0.238 87 R C 2.242 178.426 176.300 -0.194 0.000 1.136 87 R CA 1.856 57.845 56.100 -0.186 0.000 0.959 87 R CB -0.266 29.950 30.300 -0.140 0.000 0.856 87 R HN 0.442 nan 8.270 nan 0.000 0.437 88 M N 0.397 119.912 119.600 -0.143 0.000 2.539 88 M HA -0.080 4.392 4.480 -0.012 0.000 0.261 88 M C 1.534 177.773 176.300 -0.103 0.000 1.069 88 M CA 1.451 56.686 55.300 -0.108 0.000 1.081 88 M CB 0.063 32.621 32.600 -0.071 0.000 1.412 88 M HN 0.207 nan 8.290 nan 0.000 0.482 89 S N -1.117 114.507 115.700 -0.125 0.000 2.597 89 S HA 0.133 4.596 4.470 -0.012 0.000 0.224 89 S C 0.425 174.921 174.600 -0.174 0.000 0.955 89 S CA -0.493 57.650 58.200 -0.096 0.000 0.933 89 S CB -0.040 63.129 63.200 -0.052 0.000 0.788 89 S HN 0.455 nan 8.310 nan 0.000 0.488 90 Q N 2.640 122.236 119.800 -0.340 0.000 2.509 90 Q HA 0.320 4.653 4.340 -0.012 0.000 0.236 90 Q C 0.790 176.416 176.000 -0.624 0.000 1.073 90 Q CA -0.529 54.828 55.803 -0.742 0.000 0.867 90 Q CB 0.814 28.819 28.738 -1.222 0.000 1.181 90 Q HN 0.559 nan 8.270 nan 0.000 0.526 91 N N 1.748 120.289 118.700 -0.266 0.000 2.137 91 N HA -0.225 4.508 4.740 -0.012 0.000 0.190 91 N C 1.327 176.862 175.510 0.041 0.000 1.017 91 N CA 1.603 54.627 53.050 -0.043 0.000 0.859 91 N CB -0.258 38.290 38.487 0.102 0.000 1.002 91 N HN 0.749 nan 8.380 nan 0.000 0.428 92 W N 1.492 122.823 121.300 0.053 0.000 2.525 92 W HA 0.189 4.842 4.660 -0.012 0.000 0.259 92 W C 1.674 178.272 176.519 0.133 0.000 1.253 92 W CA 0.092 57.482 57.345 0.076 0.000 1.262 92 W CB 0.010 29.492 29.460 0.038 0.000 1.122 92 W HN -0.090 nan 8.180 nan 0.000 0.607 93 K N 0.597 120.693 120.400 -0.507 0.000 2.108 93 K HA 0.052 4.364 4.320 -0.012 0.000 0.204 93 K C 0.035 176.646 176.600 0.018 0.000 1.036 93 K CA 0.743 56.900 56.287 -0.216 0.000 0.965 93 K CB -0.371 31.857 32.500 -0.453 0.000 0.804 93 K HN 0.040 nan 8.250 nan 0.000 0.454 94 N N -0.148 118.490 118.700 -0.103 0.000 2.498 94 N HA 0.156 4.889 4.740 -0.012 0.000 0.287 94 N C 0.723 176.215 175.510 -0.031 0.000 1.097 94 N CA -0.136 52.885 53.050 -0.048 0.000 0.973 94 N CB 1.410 39.853 38.487 -0.073 0.000 1.153 94 N HN 0.078 nan 8.380 nan 0.000 0.472 95 R N 1.194 121.673 120.500 -0.034 0.000 2.061 95 R HA 0.043 4.376 4.340 -0.012 0.000 0.230 95 R C 0.519 176.803 176.300 -0.027 0.000 1.140 95 R CA 1.271 57.350 56.100 -0.035 0.000 0.940 95 R CB -0.933 29.330 30.300 -0.061 0.000 0.839 95 R HN 0.651 nan 8.270 nan 0.000 0.429 96 E N 0.049 120.232 120.200 -0.028 0.000 2.101 96 E HA 0.402 4.744 4.350 -0.012 0.000 0.260 96 E C -0.967 175.616 176.600 -0.028 0.000 0.897 96 E CA -0.526 55.847 56.400 -0.046 0.000 0.744 96 E CB 0.528 30.164 29.700 -0.108 0.000 1.140 96 E HN 0.418 nan 8.360 nan 0.000 0.419 97 I N 4.639 125.193 120.570 -0.027 0.000 2.775 97 I HA -0.125 4.037 4.170 -0.012 0.000 0.290 97 I C 0.781 176.894 176.117 -0.007 0.000 1.203 97 I CA 0.579 61.866 61.300 -0.022 0.000 1.433 97 I CB 0.648 38.642 38.000 -0.011 0.000 1.354 97 I HN 0.609 nan 8.210 nan 0.000 0.579 98 L N 7.176 128.399 121.223 -0.001 0.000 2.728 98 L HA 0.308 4.640 4.340 -0.012 0.000 0.238 98 L C -0.408 176.481 176.870 0.033 0.000 1.143 98 L CA 0.072 54.923 54.840 0.018 0.000 0.937 98 L CB -0.011 42.059 42.059 0.017 0.000 1.225 98 L HN 0.296 nan 8.230 nan 0.000 0.507 99 V N 0.514 120.449 119.914 0.034 0.000 2.777 99 V HA 0.207 4.320 4.120 -0.012 0.000 0.306 99 V C -0.771 175.378 176.094 0.093 0.000 1.112 99 V CA -0.752 61.588 62.300 0.066 0.000 0.917 99 V CB 2.700 34.546 31.823 0.038 0.000 1.018 99 V HN 0.236 nan 8.190 nan 0.000 0.426 100 E N 5.048 125.349 120.200 0.168 0.000 2.151 100 E HA 0.694 5.036 4.350 -0.012 0.000 0.275 100 E C -0.812 175.940 176.600 0.253 0.000 0.936 100 E CA -0.660 55.873 56.400 0.223 0.000 0.777 100 E CB 2.567 32.450 29.700 0.305 0.000 1.108 100 E HN 0.576 nan 8.360 nan 0.000 0.401 101 M N 3.339 123.018 119.600 0.131 0.000 2.383 101 M HA 0.203 4.676 4.480 -0.012 0.000 0.325 101 M C -1.248 175.026 176.300 -0.044 0.000 1.092 101 M CA -0.773 54.558 55.300 0.052 0.000 0.961 101 M CB 1.777 34.406 32.600 0.049 0.000 1.672 101 M HN 0.632 nan 8.290 nan 0.000 0.438 102 H N 3.675 122.553 119.070 -0.319 0.000 2.504 102 H HA 0.691 5.240 4.556 -0.013 0.000 0.322 102 H C -0.277 174.961 175.328 -0.151 0.000 1.055 102 H CA 1.071 56.912 56.048 -0.346 0.000 1.231 102 H CB 0.953 30.261 29.762 -0.757 0.000 1.417 102 H HN 0.920 nan 8.280 nan 0.000 0.472 103 G N 4.241 112.787 108.800 -0.423 0.000 2.306 103 G HA2 -0.231 3.721 3.960 -0.012 0.000 0.262 103 G HA3 -0.231 3.721 3.960 -0.012 0.000 0.262 103 G C -1.026 173.813 174.900 -0.102 0.000 1.263 103 G CA -0.524 44.453 45.100 -0.206 0.000 1.088 103 G HN 0.733 nan 8.290 nan 0.000 0.489 104 N N 1.503 120.183 118.700 -0.033 0.000 2.420 104 N HA 0.362 5.095 4.740 -0.012 0.000 0.249 104 N C 0.407 175.952 175.510 0.058 0.000 1.033 104 N CA -0.042 53.007 53.050 -0.002 0.000 0.944 104 N CB 0.278 38.750 38.487 -0.025 0.000 1.113 104 N HN 0.718 nan 8.380 nan 0.000 0.502 105 N N 3.254 122.004 118.700 0.083 0.000 2.535 105 N HA 0.279 5.012 4.740 -0.012 0.000 0.294 105 N C 0.627 176.259 175.510 0.204 0.000 1.408 105 N CA -0.068 53.052 53.050 0.116 0.000 0.927 105 N CB -0.161 38.379 38.487 0.088 0.000 1.276 105 N HN 0.699 nan 8.380 nan 0.000 0.505 106 G N 0.082 108.976 108.800 0.156 0.000 2.642 106 G HA2 0.001 3.954 3.960 -0.012 0.000 0.231 106 G HA3 0.001 3.954 3.960 -0.012 0.000 0.231 106 G C -0.449 174.495 174.900 0.074 0.000 1.338 106 G CA 0.159 45.354 45.100 0.159 0.000 0.883 106 G HN 1.495 nan 8.290 nan 0.000 0.570 107 S N -3.061 112.527 115.700 -0.186 0.000 2.680 107 S HA 0.555 5.018 4.470 -0.012 0.000 0.276 107 S C 1.120 174.989 174.600 -1.218 0.000 1.189 107 S CA 0.442 58.096 58.200 -0.909 0.000 0.909 107 S CB 0.269 63.181 63.200 -0.481 0.000 1.227 107 S HN 1.074 nan 8.310 nan 0.000 0.501 108 M N 0.932 119.830 119.600 -1.170 0.000 2.200 108 M HA 0.035 4.507 4.480 -0.012 0.000 0.265 108 M C 0.781 176.847 176.300 -0.390 0.000 1.066 108 M CA 1.522 56.335 55.300 -0.811 0.000 1.127 108 M CB -0.898 31.362 32.600 -0.567 0.000 1.379 108 M HN 0.648 nan 8.290 nan 0.000 0.420 109 D N 0.279 120.495 120.400 -0.306 0.000 2.354 109 D HA -0.042 4.590 4.640 -0.012 0.000 0.216 109 D C 1.476 177.693 176.300 -0.138 0.000 0.970 109 D CA 1.410 55.302 54.000 -0.179 0.000 0.905 109 D CB -0.201 40.513 40.800 -0.143 0.000 0.903 109 D HN 0.590 nan 8.370 nan 0.000 0.508 110 G N 0.694 109.397 108.800 -0.161 0.000 2.199 110 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.254 110 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.254 110 G C -0.246 174.634 174.900 -0.033 0.000 0.982 110 G CA 0.121 45.179 45.100 -0.069 0.000 0.632 110 G HN 0.427 nan 8.290 nan 0.000 0.529 111 D N 1.545 121.910 120.400 -0.057 0.000 2.601 111 D HA 0.399 5.032 4.640 -0.012 0.000 0.229 111 D C -2.122 174.185 176.300 0.012 0.000 1.140 111 D CA -0.514 53.469 54.000 -0.028 0.000 0.862 111 D CB 0.034 40.806 40.800 -0.046 0.000 1.192 111 D HN 0.307 nan 8.370 nan 0.000 0.480 112 P HA 0.246 nan 4.420 nan 0.000 0.275 112 P C -2.493 174.848 177.300 0.069 0.000 1.227 112 P CA -1.299 61.834 63.100 0.055 0.000 0.781 112 P CB 0.018 31.748 31.700 0.051 0.000 0.906 113 P HA 0.086 nan 4.420 nan 0.000 0.267 113 P C -0.333 177.057 177.300 0.150 0.000 1.200 113 P CA 0.060 63.233 63.100 0.121 0.000 0.772 113 P CB 0.243 32.013 31.700 0.116 0.000 0.855 114 A N 2.833 125.741 122.820 0.146 0.000 2.462 114 A HA 0.453 4.766 4.320 -0.012 0.000 0.243 114 A C 0.682 178.446 177.584 0.300 0.000 1.076 114 A CA 0.016 52.143 52.037 0.150 0.000 0.773 114 A CB -0.498 18.548 19.000 0.077 0.000 1.010 114 A HN 0.664 nan 8.150 nan 0.000 0.493 115 A N 2.591 125.616 122.820 0.343 0.000 2.586 115 A HA 0.246 4.559 4.320 -0.012 0.000 0.231 115 A C 1.433 179.079 177.584 0.104 0.000 1.055 115 A CA 0.657 52.853 52.037 0.266 0.000 0.756 115 A CB -0.355 18.820 19.000 0.293 0.000 0.988 115 A HN 1.629 nan 8.150 nan 0.000 0.509 116 M N 2.740 122.135 119.600 -0.343 0.000 2.213 116 M HA -0.166 4.307 4.480 -0.012 0.000 0.263 116 M C 1.897 178.022 176.300 -0.293 0.000 1.062 116 M CA 2.194 57.048 55.300 -0.743 0.000 1.105 116 M CB -0.328 31.452 32.600 -1.367 0.000 1.385 116 M HN 0.800 nan 8.290 nan 0.000 0.417 117 R N -0.045 120.288 120.500 -0.277 0.000 2.241 117 R HA -0.147 4.186 4.340 -0.012 0.000 0.224 117 R C 0.962 177.105 176.300 -0.263 0.000 1.101 117 R CA 1.422 57.350 56.100 -0.287 0.000 0.995 117 R CB -1.397 28.675 30.300 -0.380 0.000 0.870 117 R HN 0.536 nan 8.270 nan 0.000 0.463 118 Y N 2.193 122.481 120.300 -0.021 0.000 2.347 118 Y HA 0.022 4.564 4.550 -0.013 0.000 0.294 118 Y C 1.742 177.668 175.900 0.043 0.000 1.117 118 Y CA 1.110 59.221 58.100 0.017 0.000 1.184 118 Y CB -0.168 38.308 38.460 0.027 0.000 1.047 118 Y HN 0.159 nan 8.280 nan 0.000 0.546 119 T N -0.623 114.056 114.554 0.207 0.000 2.862 119 T HA 0.533 4.876 4.350 -0.012 0.000 0.276 119 T C -0.433 174.355 174.700 0.146 0.000 0.974 119 T CA -0.916 61.298 62.100 0.190 0.000 0.966 119 T CB 1.782 70.796 68.868 0.244 0.000 1.072 119 T HN 0.160 nan 8.240 nan 0.000 0.538 120 E N -0.372 119.899 120.200 0.118 0.000 2.317 120 E HA 0.647 4.990 4.350 -0.012 0.000 0.270 120 E C -1.228 175.430 176.600 0.097 0.000 0.885 120 E CA -1.517 54.940 56.400 0.094 0.000 0.760 120 E CB 2.344 32.061 29.700 0.029 0.000 1.227 120 E HN 0.924 nan 8.360 nan 0.000 0.434 121 A N 2.145 125.091 122.820 0.209 0.000 2.572 121 A HA 0.793 5.106 4.320 -0.012 0.000 0.295 121 A C -0.948 176.845 177.584 0.347 0.000 1.072 121 A CA -0.886 51.318 52.037 0.277 0.000 0.691 121 A CB 1.722 20.839 19.000 0.196 0.000 1.291 121 A HN 0.755 nan 8.150 nan 0.000 0.404 122 R N 0.782 121.496 120.500 0.357 0.000 2.831 122 R HA 0.810 5.143 4.340 -0.012 0.000 0.266 122 R C -1.541 174.861 176.300 0.170 0.000 1.051 122 R CA -0.893 55.329 56.100 0.204 0.000 0.943 122 R CB 0.803 31.154 30.300 0.085 0.000 1.228 122 R HN 0.514 nan 8.270 nan 0.000 0.467 123 L N 1.789 123.095 121.223 0.138 0.000 2.418 123 L HA 0.290 4.623 4.340 -0.012 0.000 0.265 123 L C 0.790 177.761 176.870 0.168 0.000 1.143 123 L CA -0.594 54.325 54.840 0.131 0.000 0.809 123 L CB 1.581 43.707 42.059 0.112 0.000 1.124 123 L HN 0.930 nan 8.230 nan 0.000 0.456 124 S N 0.367 116.143 115.700 0.128 0.000 2.632 124 S HA 0.110 4.573 4.470 -0.012 0.000 0.267 124 S C 0.774 175.405 174.600 0.051 0.000 1.193 124 S CA -0.443 57.832 58.200 0.126 0.000 1.003 124 S CB 1.175 64.415 63.200 0.067 0.000 1.073 124 S HN 0.726 nan 8.310 nan 0.000 0.553 125 E N -0.267 119.902 120.200 -0.052 0.000 2.033 125 E HA -0.022 4.321 4.350 -0.012 0.000 0.189 125 E C 1.908 178.412 176.600 -0.160 0.000 0.979 125 E CA 0.625 56.811 56.400 -0.358 0.000 0.802 125 E CB -0.220 29.249 29.700 -0.383 0.000 0.763 125 E HN 0.688 nan 8.360 nan 0.000 0.449 126 I N 0.712 121.144 120.570 -0.229 0.000 2.423 126 I HA -0.254 3.908 4.170 -0.012 0.000 0.254 126 I C 2.115 178.094 176.117 -0.229 0.000 1.151 126 I CA 1.060 61.875 61.300 -0.809 0.000 1.421 126 I CB -0.028 37.223 38.000 -1.249 0.000 1.079 126 I HN 0.186 nan 8.210 nan 0.000 0.431 127 A N 0.422 123.211 122.820 -0.051 0.000 1.933 127 A HA -0.151 4.161 4.320 -0.012 0.000 0.218 127 A C 2.371 180.022 177.584 0.110 0.000 1.175 127 A CA 1.646 53.723 52.037 0.066 0.000 0.628 127 A CB -1.524 17.509 19.000 0.054 0.000 0.814 127 A HN 0.505 nan 8.150 nan 0.000 0.444 128 G N -1.515 107.355 108.800 0.117 0.000 2.442 128 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.219 128 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.219 128 G C 1.464 176.454 174.900 0.150 0.000 1.141 128 G CA 1.191 46.370 45.100 0.132 0.000 0.763 128 G HN 0.629 nan 8.290 nan 0.000 0.554 129 Y N 0.329 120.628 120.300 -0.002 0.000 2.207 129 Y HA -0.047 4.496 4.550 -0.013 0.000 0.287 129 Y C 2.827 178.778 175.900 0.086 0.000 1.156 129 Y CA 0.488 58.617 58.100 0.049 0.000 1.182 129 Y CB -0.146 38.319 38.460 0.009 0.000 0.979 129 Y HN 0.074 nan 8.280 nan 0.000 0.521 130 L N -0.457 120.906 121.223 0.233 0.000 2.042 130 L HA -0.270 4.063 4.340 -0.012 0.000 0.210 130 L C 1.900 178.794 176.870 0.040 0.000 1.076 130 L CA 1.441 56.327 54.840 0.078 0.000 0.749 130 L CB -0.528 41.540 42.059 0.015 0.000 0.893 130 L HN 0.344 nan 8.230 nan 0.000 0.432 131 L N -0.492 120.761 121.223 0.050 0.000 2.492 131 L HA -0.013 4.319 4.340 -0.012 0.000 0.223 131 L C 1.649 178.523 176.870 0.006 0.000 1.132 131 L CA -0.206 54.656 54.840 0.036 0.000 0.850 131 L CB -0.823 41.269 42.059 0.055 0.000 0.966 131 L HN 0.279 nan 8.230 nan 0.000 0.454 132 Q N 1.156 120.937 119.800 -0.031 0.000 2.269 132 Q HA -0.031 4.301 4.340 -0.012 0.000 0.300 132 Q C 0.669 176.629 176.000 -0.066 0.000 1.070 132 Q CA 1.206 56.956 55.803 -0.089 0.000 0.957 132 Q CB -0.471 28.144 28.738 -0.204 0.000 1.131 132 Q HN 0.556 nan 8.270 nan 0.000 0.377 133 D N 0.297 120.660 120.400 -0.061 0.000 2.704 133 D HA -0.224 4.409 4.640 -0.012 0.000 0.186 133 D C 1.114 177.372 176.300 -0.070 0.000 0.957 133 D CA 1.018 54.977 54.000 -0.069 0.000 1.011 133 D CB -1.385 39.367 40.800 -0.079 0.000 1.064 133 D HN 0.717 nan 8.370 nan 0.000 0.453 134 I N 2.216 122.772 120.570 -0.023 0.000 2.185 134 I HA -0.296 3.866 4.170 -0.012 0.000 0.246 134 I C 2.346 178.478 176.117 0.024 0.000 1.088 134 I CA 2.523 63.845 61.300 0.036 0.000 1.347 134 I CB -0.044 38.026 38.000 0.116 0.000 1.041 134 I HN 0.161 nan 8.210 nan 0.000 0.415 135 E N 1.006 121.186 120.200 -0.033 0.000 2.511 135 E HA -0.067 4.275 4.350 -0.012 0.000 0.196 135 E C 1.025 177.440 176.600 -0.308 0.000 1.066 135 E CA 1.035 57.380 56.400 -0.093 0.000 0.871 135 E CB -0.580 29.096 29.700 -0.041 0.000 0.863 135 E HN 0.522 nan 8.360 nan 0.000 0.520 136 K N 2.121 122.266 120.400 -0.425 0.000 3.147 136 K HA 0.215 4.528 4.320 -0.012 0.000 0.214 136 K C 0.106 176.131 176.600 -0.958 0.000 1.221 136 K CA -0.392 55.275 56.287 -1.033 0.000 1.117 136 K CB -0.830 31.410 32.500 -0.433 0.000 1.278 136 K HN 0.149 nan 8.250 nan 0.000 0.479 137 K N 0.851 120.844 120.400 -0.677 0.000 3.540 137 K HA -0.180 4.132 4.320 -0.012 0.000 0.274 137 K C 0.607 177.110 176.600 -0.161 0.000 0.890 137 K CA 1.088 57.192 56.287 -0.304 0.000 0.701 137 K CB -2.026 30.337 32.500 -0.228 0.000 1.523 137 K HN 0.803 nan 8.250 nan 0.000 0.450 138 T N -3.761 110.718 114.554 -0.124 0.000 3.040 138 T HA 0.279 4.622 4.350 -0.012 0.000 0.250 138 T C 0.560 175.193 174.700 -0.112 0.000 1.058 138 T CA -0.214 61.814 62.100 -0.119 0.000 0.988 138 T CB 0.759 69.550 68.868 -0.129 0.000 0.993 138 T HN 0.099 nan 8.240 nan 0.000 0.519 139 V N 2.626 122.498 119.914 -0.071 0.000 3.048 139 V HA 0.461 4.573 4.120 -0.012 0.000 0.303 139 V C -2.591 173.438 176.094 -0.109 0.000 1.214 139 V CA -2.187 60.040 62.300 -0.122 0.000 0.984 139 V CB 2.741 34.444 31.823 -0.200 0.000 1.054 139 V HN 0.124 nan 8.190 nan 0.000 0.430 140 P HA 0.244 nan 4.420 nan 0.000 0.267 140 P C -1.150 176.013 177.300 -0.228 0.000 1.209 140 P CA 0.270 63.316 63.100 -0.090 0.000 0.763 140 P CB 0.213 31.874 31.700 -0.064 0.000 0.816 141 F N 1.830 121.704 119.950 -0.127 0.000 2.483 141 F HA 0.638 5.157 4.527 -0.012 0.000 0.329 141 F C 0.866 176.571 175.800 -0.158 0.000 1.064 141 F CA -0.248 57.650 58.000 -0.169 0.000 0.986 141 F CB 1.709 40.579 39.000 -0.217 0.000 1.218 141 F HN 0.375 nan 8.300 nan 0.000 0.484 142 A N 0.986 123.831 122.820 0.042 0.000 2.486 142 A HA 0.655 4.968 4.320 -0.012 0.000 0.289 142 A C -1.843 175.744 177.584 0.005 0.000 1.176 142 A CA -0.739 51.305 52.037 0.012 0.000 0.757 142 A CB 0.523 19.563 19.000 0.066 0.000 1.337 142 A HN 0.798 nan 8.150 nan 0.000 0.423 143 W N 0.926 122.276 121.300 0.085 0.000 2.237 143 W HA 0.376 5.029 4.660 -0.012 0.000 0.335 143 W C 1.055 177.604 176.519 0.051 0.000 1.230 143 W CA 0.049 57.429 57.345 0.058 0.000 1.253 143 W CB 0.859 30.336 29.460 0.030 0.000 1.129 143 W HN 0.920 nan 8.180 nan 0.000 0.590 144 N N 0.480 119.386 118.700 0.343 0.000 2.347 144 N HA 0.099 4.832 4.740 -0.012 0.000 0.253 144 N C 0.850 176.352 175.510 -0.012 0.000 1.274 144 N CA -0.554 52.539 53.050 0.072 0.000 0.941 144 N CB 0.335 38.699 38.487 -0.204 0.000 1.200 144 N HN 0.496 nan 8.380 nan 0.000 0.514 145 F N -2.696 117.344 119.950 0.150 0.000 2.287 145 F HA -0.015 4.504 4.527 -0.012 0.000 0.301 145 F C 1.779 177.593 175.800 0.023 0.000 1.069 145 F CA 1.317 59.364 58.000 0.078 0.000 1.372 145 F CB -1.384 37.641 39.000 0.042 0.000 1.056 145 F HN 0.602 nan 8.300 nan 0.000 0.523 146 D N -0.947 119.387 120.400 -0.110 0.000 2.367 146 D HA 0.129 4.761 4.640 -0.012 0.000 0.207 146 D C 0.805 177.016 176.300 -0.150 0.000 1.034 146 D CA 0.661 54.664 54.000 0.005 0.000 0.861 146 D CB -0.523 40.271 40.800 -0.009 0.000 0.943 146 D HN 0.245 nan 8.370 nan 0.000 0.515 147 D N -1.741 118.528 120.400 -0.219 0.000 3.099 147 D HA -0.174 4.458 4.640 -0.012 0.000 0.213 147 D C 1.716 177.661 176.300 -0.593 0.000 1.121 147 D CA 1.682 55.317 54.000 -0.608 0.000 0.951 147 D CB -2.007 38.321 40.800 -0.788 0.000 1.102 147 D HN 0.636 nan 8.370 nan 0.000 0.423 148 T N -3.326 111.125 114.554 -0.170 0.000 3.035 148 T HA 0.126 4.468 4.350 -0.012 0.000 0.259 148 T C 0.723 175.539 174.700 0.194 0.000 1.078 148 T CA 0.771 62.840 62.100 -0.051 0.000 1.132 148 T CB 1.153 69.972 68.868 -0.083 0.000 0.900 148 T HN 0.292 nan 8.240 nan 0.000 0.480 149 E N -0.370 120.024 120.200 0.323 0.000 2.412 149 E HA 0.474 4.817 4.350 -0.012 0.000 0.279 149 E C -1.830 174.951 176.600 0.302 0.000 0.984 149 E CA -0.824 55.755 56.400 0.298 0.000 0.788 149 E CB 2.041 31.794 29.700 0.088 0.000 1.277 149 E HN 0.091 nan 8.360 nan 0.000 0.455 150 K N 1.237 121.701 120.400 0.106 0.000 2.123 150 K HA 0.339 4.652 4.320 -0.012 0.000 0.259 150 K C -0.867 175.909 176.600 0.294 0.000 0.960 150 K CA -0.445 55.842 56.287 -0.001 0.000 0.872 150 K CB 1.655 33.912 32.500 -0.404 0.000 1.079 150 K HN 0.322 nan 8.250 nan 0.000 0.440 151 E N 3.268 123.683 120.200 0.359 0.000 2.272 151 E HA 0.354 4.697 4.350 -0.012 0.000 0.269 151 E C -2.671 173.818 176.600 -0.185 0.000 0.877 151 E CA -2.595 53.880 56.400 0.124 0.000 0.755 151 E CB 1.865 31.675 29.700 0.184 0.000 1.192 151 E HN 0.209 nan 8.360 nan 0.000 0.422 152 P HA 0.037 nan 4.420 nan 0.000 0.271 152 P C 0.391 177.316 177.300 -0.624 0.000 1.216 152 P CA 0.065 62.392 63.100 -1.288 0.000 0.776 152 P CB 0.811 31.873 31.700 -1.063 0.000 0.881 153 T N -0.655 113.601 114.554 -0.497 0.000 3.065 153 T HA 0.248 4.591 4.350 -0.012 0.000 0.252 153 T C 0.494 175.055 174.700 -0.233 0.000 1.099 153 T CA 0.113 62.062 62.100 -0.251 0.000 1.063 153 T CB -0.108 68.678 68.868 -0.137 0.000 0.948 153 T HN 0.287 nan 8.240 nan 0.000 0.506 154 V N 0.007 119.748 119.914 -0.290 0.000 3.264 154 V HA 0.495 4.608 4.120 -0.012 0.000 0.294 154 V C -1.685 174.270 176.094 -0.231 0.000 1.429 154 V CA -1.407 60.751 62.300 -0.237 0.000 1.053 154 V CB 2.186 33.879 31.823 -0.217 0.000 1.128 154 V HN 0.349 nan 8.190 nan 0.000 0.452 155 L N 3.589 124.710 121.223 -0.169 0.000 2.387 155 L HA 0.482 4.814 4.340 -0.012 0.000 0.266 155 L C -1.662 175.208 176.870 -0.000 0.000 1.059 155 L CA -1.704 53.069 54.840 -0.112 0.000 0.801 155 L CB 1.497 43.500 42.059 -0.094 0.000 1.223 155 L HN 0.480 nan 8.230 nan 0.000 0.456 156 P HA -0.158 nan 4.420 nan 0.000 0.213 156 P C -0.169 177.183 177.300 0.087 0.000 1.170 156 P CA 1.477 64.585 63.100 0.013 0.000 0.898 156 P CB 0.143 31.822 31.700 -0.035 0.000 0.787 157 A N -2.317 120.532 122.820 0.047 0.000 2.773 157 A HA 0.047 4.360 4.320 -0.012 0.000 0.277 157 A C 1.305 178.978 177.584 0.148 0.000 1.374 157 A CA 0.216 52.284 52.037 0.052 0.000 0.725 157 A CB -2.078 16.980 19.000 0.097 0.000 1.108 157 A HN 0.302 nan 8.150 nan 0.000 0.392 158 A N 0.893 123.822 122.820 0.182 0.000 2.019 158 A HA 0.365 4.677 4.320 -0.012 0.000 0.219 158 A C 0.794 178.624 177.584 0.410 0.000 1.164 158 A CA 1.994 54.205 52.037 0.290 0.000 0.644 158 A CB -0.409 18.817 19.000 0.376 0.000 0.805 158 A HN 2.130 nan 8.150 nan 0.000 0.449 159 F N -4.219 115.810 119.950 0.131 0.000 2.603 159 F HA 0.715 5.234 4.527 -0.013 0.000 0.317 159 F C -3.301 172.411 175.800 -0.145 0.000 1.066 159 F CA -3.821 54.181 58.000 0.004 0.000 0.941 159 F CB 0.700 39.643 39.000 -0.095 0.000 1.291 159 F HN -0.275 nan 8.300 nan 0.000 0.472 160 P HA 0.137 nan 4.420 nan 0.000 0.231 160 P C 0.232 177.234 177.300 -0.497 0.000 1.756 160 P CA 0.332 62.920 63.100 -0.854 0.000 0.990 160 P CB -0.127 31.042 31.700 -0.886 0.000 1.973 161 N N 1.523 119.813 118.700 -0.683 0.000 2.184 161 N HA -0.201 4.531 4.740 -0.012 0.000 0.190 161 N C 1.395 176.767 175.510 -0.230 0.000 1.011 161 N CA 1.197 53.931 53.050 -0.526 0.000 0.867 161 N CB -0.645 37.463 38.487 -0.631 0.000 0.993 161 N HN 0.207 nan 8.380 nan 0.000 0.433 162 L N -0.040 121.053 121.223 -0.217 0.000 1.970 162 L HA -0.193 4.139 4.340 -0.012 0.000 0.212 162 L C 2.038 178.874 176.870 -0.056 0.000 1.071 162 L CA 1.550 56.315 54.840 -0.125 0.000 0.751 162 L CB -0.473 41.515 42.059 -0.119 0.000 0.889 162 L HN 0.295 nan 8.230 nan 0.000 0.432 163 L N -1.253 119.935 121.223 -0.058 0.000 2.093 163 L HA -0.198 4.135 4.340 -0.012 0.000 0.208 163 L C 2.447 179.420 176.870 0.171 0.000 1.085 163 L CA 0.661 55.554 54.840 0.089 0.000 0.755 163 L CB -0.428 41.560 42.059 -0.117 0.000 0.904 163 L HN 0.116 nan 8.230 nan 0.000 0.435 164 V N -0.002 119.940 119.914 0.047 0.000 2.220 164 V HA -0.285 3.828 4.120 -0.012 0.000 0.246 164 V C 1.647 177.747 176.094 0.010 0.000 1.049 164 V CA 1.973 64.312 62.300 0.065 0.000 1.003 164 V CB -0.526 31.387 31.823 0.152 0.000 0.634 164 V HN 0.513 nan 8.190 nan 0.000 0.444 165 N N -0.103 118.598 118.700 0.002 0.000 2.322 165 N HA 0.207 4.940 4.740 -0.012 0.000 0.194 165 N C 1.019 176.508 175.510 -0.034 0.000 1.126 165 N CA 0.840 53.876 53.050 -0.024 0.000 0.845 165 N CB 0.469 38.950 38.487 -0.011 0.000 0.976 165 N HN 0.560 nan 8.380 nan 0.000 0.475 166 G N 0.851 109.629 108.800 -0.038 0.000 2.581 166 G HA2 -0.244 3.708 3.960 -0.012 0.000 0.289 166 G HA3 -0.244 3.708 3.960 -0.012 0.000 0.289 166 G C -0.321 174.581 174.900 0.004 0.000 1.303 166 G CA 0.325 45.413 45.100 -0.020 0.000 0.931 166 G HN 0.501 nan 8.290 nan 0.000 0.555 167 S N -2.371 113.350 115.700 0.034 0.000 2.715 167 S HA 0.661 5.124 4.470 -0.012 0.000 0.290 167 S C -0.595 174.028 174.600 0.040 0.000 1.008 167 S CA 1.033 59.248 58.200 0.024 0.000 0.850 167 S CB 0.840 64.032 63.200 -0.012 0.000 1.059 167 S HN 2.584 nan 8.310 nan 0.000 0.455 168 T N -0.209 114.360 114.554 0.025 0.000 2.932 168 T HA 0.767 5.110 4.350 -0.012 0.000 0.318 168 T C 0.137 174.836 174.700 -0.002 0.000 1.265 168 T CA 0.093 62.205 62.100 0.019 0.000 1.036 168 T CB 1.205 70.091 68.868 0.029 0.000 1.209 168 T HN 2.073 nan 8.240 nan 0.000 0.484 169 G N 1.702 110.499 108.800 -0.004 0.000 2.767 169 G HA2 0.227 4.180 3.960 -0.012 0.000 0.228 169 G HA3 0.227 4.180 3.960 -0.012 0.000 0.228 169 G C -0.636 174.273 174.900 0.016 0.000 1.271 169 G CA -0.597 44.507 45.100 0.007 0.000 1.029 169 G HN 0.944 nan 8.290 nan 0.000 0.543 170 I N 2.155 122.732 120.570 0.012 0.000 2.497 170 I HA 0.535 4.698 4.170 -0.012 0.000 0.284 170 I C 0.214 176.348 176.117 0.028 0.000 1.060 170 I CA -0.669 60.647 61.300 0.028 0.000 1.071 170 I CB 1.993 40.009 38.000 0.027 0.000 1.216 170 I HN 0.312 nan 8.210 nan 0.000 0.442 171 S N 4.435 120.166 115.700 0.052 0.000 2.811 171 S HA 0.841 5.303 4.470 -0.012 0.000 0.311 171 S C -0.276 174.376 174.600 0.087 0.000 1.152 171 S CA -0.856 57.370 58.200 0.043 0.000 0.864 171 S CB 1.805 65.027 63.200 0.037 0.000 1.226 171 S HN 0.622 nan 8.310 nan 0.000 0.541 172 A N -0.119 122.749 122.820 0.080 0.000 2.451 172 A HA 0.575 4.887 4.320 -0.012 0.000 0.266 172 A C 1.479 179.164 177.584 0.169 0.000 1.119 172 A CA 0.207 52.322 52.037 0.130 0.000 0.786 172 A CB -1.498 17.546 19.000 0.073 0.000 1.061 172 A HN 2.440 nan 8.150 nan 0.000 0.503 173 G N 1.416 110.281 108.800 0.108 0.000 2.377 173 G HA2 -0.296 3.656 3.960 -0.012 0.000 0.250 173 G HA3 -0.296 3.656 3.960 -0.012 0.000 0.250 173 G C 0.058 174.788 174.900 -0.283 0.000 1.039 173 G CA 1.023 46.084 45.100 -0.064 0.000 0.625 173 G HN 0.933 nan 8.290 nan 0.000 0.526 174 Y N 0.580 120.900 120.300 0.034 0.000 2.512 174 Y HA 0.721 5.263 4.550 -0.012 0.000 0.348 174 Y C 0.370 176.277 175.900 0.012 0.000 0.990 174 Y CA -0.331 57.781 58.100 0.020 0.000 1.033 174 Y CB 2.289 40.755 38.460 0.011 0.000 1.259 174 Y HN 0.589 nan 8.280 nan 0.000 0.461 175 A N 0.932 123.851 122.820 0.164 0.000 2.479 175 A HA 0.863 5.176 4.320 -0.012 0.000 0.296 175 A C -1.054 176.583 177.584 0.089 0.000 1.121 175 A CA -0.789 51.305 52.037 0.095 0.000 0.743 175 A CB 2.014 21.045 19.000 0.051 0.000 1.323 175 A HN 0.564 nan 8.150 nan 0.000 0.415 176 T N 0.126 114.711 114.554 0.053 0.000 2.912 176 T HA 0.599 4.942 4.350 -0.012 0.000 0.299 176 T C -2.021 172.696 174.700 0.029 0.000 1.052 176 T CA -0.285 61.843 62.100 0.046 0.000 0.996 176 T CB 1.041 69.930 68.868 0.033 0.000 1.070 176 T HN 0.614 nan 8.240 nan 0.000 0.465 177 D N 2.708 123.126 120.400 0.030 0.000 2.788 177 D HA 0.533 5.166 4.640 -0.012 0.000 0.247 177 D C -0.823 175.517 176.300 0.067 0.000 1.236 177 D CA -0.193 53.823 54.000 0.027 0.000 0.898 177 D CB 1.329 42.075 40.800 -0.089 0.000 1.401 177 D HN 0.425 nan 8.370 nan 0.000 0.549 178 I N 3.503 124.135 120.570 0.103 0.000 2.468 178 I HA 0.323 4.485 4.170 -0.012 0.000 0.284 178 I C -2.428 173.689 176.117 0.001 0.000 1.038 178 I CA -2.224 59.116 61.300 0.066 0.000 1.083 178 I CB 2.075 40.115 38.000 0.068 0.000 1.223 178 I HN 0.042 nan 8.210 nan 0.000 0.443 179 P HA 0.254 nan 4.420 nan 0.000 0.271 179 P C -2.574 174.330 177.300 -0.660 0.000 1.218 179 P CA -1.506 61.269 63.100 -0.541 0.000 0.780 179 P CB -0.195 30.904 31.700 -1.002 0.000 0.901 180 P HA 0.164 nan 4.420 nan 0.000 0.270 180 P C -0.728 176.117 177.300 -0.759 0.000 1.223 180 P CA 0.463 63.252 63.100 -0.518 0.000 0.785 180 P CB 0.280 31.724 31.700 -0.427 0.000 0.923 181 H N -0.901 118.053 119.070 -0.193 0.000 2.928 181 H HA 0.322 4.871 4.556 -0.011 0.000 0.371 181 H C 0.049 175.308 175.328 -0.114 0.000 1.186 181 H CA -0.835 55.118 56.048 -0.158 0.000 1.134 181 H CB 0.962 30.661 29.762 -0.105 0.000 1.824 181 H HN 0.241 nan 8.280 nan 0.000 0.554 182 N N 2.428 121.156 118.700 0.046 0.000 2.400 182 N HA -0.064 4.669 4.740 -0.012 0.000 0.278 182 N C 1.095 176.613 175.510 0.014 0.000 1.247 182 N CA 0.226 53.281 53.050 0.008 0.000 0.970 182 N CB 0.203 38.691 38.487 0.002 0.000 1.312 182 N HN 0.693 nan 8.380 nan 0.000 0.488 183 L N 4.357 125.579 121.223 -0.001 0.000 2.082 183 L HA -0.374 3.959 4.340 -0.012 0.000 0.223 183 L C 1.919 178.789 176.870 -0.001 0.000 1.086 183 L CA 2.401 57.237 54.840 -0.007 0.000 0.793 183 L CB -0.409 41.606 42.059 -0.073 0.000 0.896 183 L HN 0.636 nan 8.230 nan 0.000 0.441 184 A N -0.181 122.640 122.820 0.002 0.000 1.842 184 A HA -0.300 4.013 4.320 -0.012 0.000 0.217 184 A C 1.991 179.595 177.584 0.034 0.000 1.206 184 A CA 2.141 54.189 52.037 0.018 0.000 0.630 184 A CB -0.956 18.055 19.000 0.018 0.000 0.839 184 A HN 0.682 nan 8.150 nan 0.000 0.447 185 E N -0.277 119.946 120.200 0.038 0.000 2.130 185 E HA -0.173 4.170 4.350 -0.012 0.000 0.196 185 E C 1.975 178.594 176.600 0.031 0.000 0.998 185 E CA 1.434 57.870 56.400 0.060 0.000 0.806 185 E CB -0.569 29.161 29.700 0.049 0.000 0.738 185 E HN 0.409 nan 8.360 nan 0.000 0.459 186 V N 1.990 121.896 119.914 -0.014 0.000 2.261 186 V HA -0.261 3.852 4.120 -0.012 0.000 0.246 186 V C 2.375 178.425 176.094 -0.073 0.000 1.047 186 V CA 1.705 63.958 62.300 -0.078 0.000 1.015 186 V CB -0.466 31.299 31.823 -0.095 0.000 0.642 186 V HN 0.260 nan 8.190 nan 0.000 0.446 187 I N 0.197 120.745 120.570 -0.036 0.000 2.264 187 I HA -0.260 3.902 4.170 -0.012 0.000 0.248 187 I C 2.293 178.391 176.117 -0.033 0.000 1.111 187 I CA 1.535 62.823 61.300 -0.020 0.000 1.382 187 I CB -0.664 37.350 38.000 0.023 0.000 1.060 187 I HN 0.352 nan 8.210 nan 0.000 0.418 188 D N 1.400 121.792 120.400 -0.014 0.000 2.106 188 D HA -0.204 4.429 4.640 -0.012 0.000 0.191 188 D C 2.290 178.382 176.300 -0.346 0.000 0.997 188 D CA 1.815 55.775 54.000 -0.068 0.000 0.834 188 D CB -0.292 40.645 40.800 0.228 0.000 0.956 188 D HN 0.375 nan 8.370 nan 0.000 0.448 189 A N 1.215 123.908 122.820 -0.213 0.000 1.865 189 A HA -0.130 4.182 4.320 -0.012 0.000 0.217 189 A C 2.361 179.840 177.584 -0.176 0.000 1.191 189 A CA 2.851 54.741 52.037 -0.245 0.000 0.623 189 A CB -0.997 17.925 19.000 -0.129 0.000 0.826 189 A HN 0.258 nan 8.150 nan 0.000 0.444 190 A N -0.484 122.273 122.820 -0.104 0.000 1.859 190 A HA -0.111 4.202 4.320 -0.012 0.000 0.217 190 A C 2.255 179.837 177.584 -0.004 0.000 1.198 190 A CA 2.339 54.366 52.037 -0.017 0.000 0.629 190 A CB -1.273 17.744 19.000 0.027 0.000 0.830 190 A HN 0.590 nan 8.150 nan 0.000 0.446 191 V N -1.487 118.405 119.914 -0.037 0.000 2.332 191 V HA -0.304 3.809 4.120 -0.012 0.000 0.248 191 V C 2.369 178.426 176.094 -0.062 0.000 1.055 191 V CA 2.217 64.499 62.300 -0.030 0.000 1.038 191 V CB -1.240 30.563 31.823 -0.032 0.000 0.651 191 V HN 0.666 nan 8.190 nan 0.000 0.450 192 Y N 0.174 120.287 120.300 -0.311 0.000 2.128 192 Y HA -0.281 4.263 4.550 -0.010 0.000 0.284 192 Y C 2.599 178.449 175.900 -0.083 0.000 1.154 192 Y CA 2.000 59.918 58.100 -0.304 0.000 1.149 192 Y CB -0.267 37.773 38.460 -0.700 0.000 0.976 192 Y HN 0.098 nan 8.280 nan 0.000 0.505 193 M N -0.531 119.160 119.600 0.152 0.000 2.149 193 M HA -0.260 4.213 4.480 -0.012 0.000 0.261 193 M C 2.127 178.441 176.300 0.024 0.000 1.064 193 M CA 1.873 57.246 55.300 0.122 0.000 1.102 193 M CB -0.506 32.140 32.600 0.078 0.000 1.369 193 M HN 0.364 nan 8.290 nan 0.000 0.408 194 I N 0.001 120.576 120.570 0.009 0.000 2.194 194 I HA -0.361 3.802 4.170 -0.012 0.000 0.246 194 I C 1.922 177.958 176.117 -0.135 0.000 1.093 194 I CA 1.314 62.605 61.300 -0.015 0.000 1.355 194 I CB -0.611 37.424 38.000 0.058 0.000 1.046 194 I HN 0.296 nan 8.210 nan 0.000 0.413 195 D N -0.229 120.091 120.400 -0.133 0.000 2.107 195 D HA -0.081 4.551 4.640 -0.012 0.000 0.204 195 D C 0.891 176.963 176.300 -0.379 0.000 0.978 195 D CA 1.328 55.174 54.000 -0.258 0.000 0.852 195 D CB -0.303 40.354 40.800 -0.239 0.000 1.008 195 D HN 0.410 nan 8.370 nan 0.000 0.458 196 H N 0.121 118.987 119.070 -0.340 0.000 2.726 196 H HA 0.241 4.792 4.556 -0.009 0.000 0.244 196 H C -1.718 173.577 175.328 -0.054 0.000 1.669 196 H CA -1.735 54.192 56.048 -0.201 0.000 1.293 196 H CB 0.670 30.294 29.762 -0.230 0.000 1.640 196 H HN 0.060 nan 8.280 nan 0.000 0.553 197 P HA -0.152 nan 4.420 nan 0.000 0.216 197 P C 1.057 178.385 177.300 0.047 0.000 1.153 197 P CA 1.493 64.598 63.100 0.007 0.000 0.858 197 P CB 0.138 31.803 31.700 -0.057 0.000 0.789 198 T N -2.400 112.183 114.554 0.049 0.000 3.658 198 T HA 0.345 4.688 4.350 -0.012 0.000 0.250 198 T C 0.736 175.489 174.700 0.088 0.000 1.060 198 T CA -0.190 61.942 62.100 0.054 0.000 0.962 198 T CB -1.160 67.732 68.868 0.040 0.000 1.075 198 T HN 0.064 nan 8.240 nan 0.000 0.610 199 A N 0.904 123.796 122.820 0.120 0.000 2.440 199 A HA 0.586 4.898 4.320 -0.012 0.000 0.251 199 A C 0.745 178.369 177.584 0.067 0.000 1.089 199 A CA -0.586 51.537 52.037 0.144 0.000 0.779 199 A CB -0.092 19.030 19.000 0.203 0.000 1.022 199 A HN 0.765 nan 8.150 nan 0.000 0.492 200 K N 1.892 122.320 120.400 0.047 0.000 2.118 200 K HA 0.552 4.865 4.320 -0.012 0.000 0.264 200 K C 0.910 177.509 176.600 -0.001 0.000 1.000 200 K CA -0.152 56.147 56.287 0.021 0.000 0.929 200 K CB 0.171 32.682 32.500 0.018 0.000 1.021 200 K HN 0.641 nan 8.250 nan 0.000 0.463 201 I N 0.801 121.374 120.570 0.005 0.000 2.208 201 I HA -0.278 3.885 4.170 -0.012 0.000 0.245 201 I C 1.435 177.553 176.117 0.001 0.000 1.097 201 I CA 1.535 62.840 61.300 0.008 0.000 1.363 201 I CB -0.125 37.896 38.000 0.035 0.000 1.051 201 I HN 0.770 nan 8.210 nan 0.000 0.413 202 D N 1.461 121.856 120.400 -0.008 0.000 2.133 202 D HA -0.238 4.394 4.640 -0.012 0.000 0.192 202 D C 2.352 178.620 176.300 -0.053 0.000 1.001 202 D CA 2.269 56.255 54.000 -0.023 0.000 0.844 202 D CB -0.357 40.429 40.800 -0.024 0.000 0.944 202 D HN 0.380 nan 8.370 nan 0.000 0.447 203 K N 0.987 121.341 120.400 -0.077 0.000 2.057 203 K HA -0.028 4.285 4.320 -0.012 0.000 0.206 203 K C 2.411 178.923 176.600 -0.148 0.000 1.050 203 K CA 0.857 57.053 56.287 -0.151 0.000 0.935 203 K CB -1.196 31.180 32.500 -0.206 0.000 0.715 203 K HN 0.186 nan 8.250 nan 0.000 0.439 204 L N 0.169 121.329 121.223 -0.104 0.000 2.083 204 L HA -0.169 4.163 4.340 -0.012 0.000 0.209 204 L C 2.927 179.818 176.870 0.036 0.000 1.083 204 L CA 1.072 55.891 54.840 -0.035 0.000 0.752 204 L CB -0.386 41.635 42.059 -0.063 0.000 0.899 204 L HN 0.379 nan 8.230 nan 0.000 0.433 205 M N -0.381 119.225 119.600 0.010 0.000 2.202 205 M HA -0.212 4.261 4.480 -0.012 0.000 0.262 205 M C 2.640 178.923 176.300 -0.027 0.000 1.063 205 M CA 2.141 57.464 55.300 0.039 0.000 1.097 205 M CB -1.107 31.518 32.600 0.042 0.000 1.382 205 M HN 0.431 nan 8.290 nan 0.000 0.413 206 E N 0.393 120.520 120.200 -0.122 0.000 2.130 206 E HA -0.202 4.141 4.350 -0.012 0.000 0.196 206 E C 1.590 177.960 176.600 -0.384 0.000 0.998 206 E CA 1.731 57.961 56.400 -0.284 0.000 0.806 206 E CB -1.090 28.353 29.700 -0.428 0.000 0.738 206 E HN 0.546 nan 8.360 nan 0.000 0.459 207 F N -0.024 119.857 119.950 -0.115 0.000 2.085 207 F HA 0.357 4.875 4.527 -0.015 0.000 0.284 207 F C 2.043 177.806 175.800 -0.062 0.000 1.127 207 F CA 0.932 58.880 58.000 -0.086 0.000 1.164 207 F CB -0.482 38.458 39.000 -0.100 0.000 1.035 207 F HN 0.247 nan 8.300 nan 0.000 0.481 208 L N 1.596 122.895 121.223 0.127 0.000 2.356 208 L HA 0.423 4.755 4.340 -0.012 0.000 0.282 208 L C -2.310 174.639 176.870 0.132 0.000 1.132 208 L CA -1.359 53.507 54.840 0.043 0.000 0.923 208 L CB -1.281 40.695 42.059 -0.138 0.000 1.278 208 L HN -0.061 nan 8.230 nan 0.000 0.436 209 P HA 0.384 nan 4.420 nan 0.000 0.254 209 P C 0.616 177.990 177.300 0.122 0.000 1.494 209 P CA 0.595 63.755 63.100 0.101 0.000 0.961 209 P CB 0.139 31.852 31.700 0.022 0.000 1.493 210 G N 0.007 108.980 108.800 0.289 0.000 2.497 210 G HA2 -0.053 3.899 3.960 -0.012 0.000 0.686 210 G HA3 -0.053 3.899 3.960 -0.012 0.000 0.686 210 G C -3.261 171.784 174.900 0.242 0.000 1.288 210 G CA -1.173 44.058 45.100 0.218 0.000 0.899 210 G HN -0.189 nan 8.290 nan 0.000 0.608 211 P HA 0.312 nan 4.420 nan 0.000 0.269 211 P C -0.676 176.328 177.300 -0.493 0.000 1.211 211 P CA 0.238 63.074 63.100 -0.440 0.000 0.781 211 P CB 0.579 31.738 31.700 -0.902 0.000 0.877 212 D N 1.328 121.369 120.400 -0.599 0.000 2.440 212 D HA 0.304 4.937 4.640 -0.012 0.000 0.252 212 D C -1.134 174.862 176.300 -0.507 0.000 1.180 212 D CA -0.460 53.282 54.000 -0.430 0.000 0.894 212 D CB -0.084 40.603 40.800 -0.188 0.000 1.111 212 D HN -0.024 nan 8.370 nan 0.000 0.544 213 F N 3.382 123.165 119.950 -0.279 0.000 2.443 213 F HA 0.289 4.810 4.527 -0.011 0.000 0.353 213 F C -1.046 174.660 175.800 -0.157 0.000 1.101 213 F CA -2.168 55.624 58.000 -0.347 0.000 1.226 213 F CB 0.856 39.674 39.000 -0.302 0.000 1.140 213 F HN 0.282 nan 8.300 nan 0.000 0.557 214 P HA -0.091 nan 4.420 nan 0.000 0.226 214 P C 1.108 178.503 177.300 0.158 0.000 1.153 214 P CA 1.200 64.360 63.100 0.100 0.000 0.777 214 P CB -0.124 31.645 31.700 0.114 0.000 0.794 215 T N -4.735 109.948 114.554 0.214 0.000 3.188 215 T HA 0.458 4.801 4.350 -0.012 0.000 0.250 215 T C 1.201 175.985 174.700 0.139 0.000 1.077 215 T CA 0.164 62.378 62.100 0.190 0.000 0.967 215 T CB -0.806 68.187 68.868 0.208 0.000 1.006 215 T HN 0.259 nan 8.240 nan 0.000 0.552 216 G N 1.815 110.696 108.800 0.135 0.000 2.531 216 G HA2 0.193 4.146 3.960 -0.012 0.000 0.274 216 G HA3 0.193 4.146 3.960 -0.012 0.000 0.274 216 G C 0.239 175.218 174.900 0.133 0.000 1.159 216 G CA 0.585 45.749 45.100 0.106 0.000 0.969 216 G HN 2.040 nan 8.290 nan 0.000 0.554 217 A N -2.386 120.492 122.820 0.096 0.000 2.638 217 A HA 0.230 4.542 4.320 -0.012 0.000 0.678 217 A C -0.134 177.501 177.584 0.084 0.000 0.294 217 A CA 0.780 52.871 52.037 0.090 0.000 0.107 217 A CB -1.302 17.754 19.000 0.093 0.000 3.927 217 A HN 2.104 nan 8.150 nan 0.000 0.544 218 I N -0.020 120.585 120.570 0.058 0.000 2.404 218 I HA 0.584 4.746 4.170 -0.012 0.000 0.293 218 I C -0.098 176.046 176.117 0.045 0.000 0.992 218 I CA -0.384 60.938 61.300 0.037 0.000 1.149 218 I CB 1.606 39.608 38.000 0.003 0.000 1.315 218 I HN 0.510 nan 8.210 nan 0.000 0.446 219 I N 5.574 126.172 120.570 0.047 0.000 2.382 219 I HA 0.439 4.601 4.170 -0.012 0.000 0.286 219 I C 0.084 176.211 176.117 0.016 0.000 1.002 219 I CA -0.247 61.089 61.300 0.061 0.000 1.135 219 I CB 1.703 39.743 38.000 0.067 0.000 1.288 219 I HN 0.708 nan 8.210 nan 0.000 0.448 220 Q N 4.103 123.908 119.800 0.007 0.000 2.325 220 Q HA 0.693 5.025 4.340 -0.012 0.000 0.270 220 Q C 0.023 176.013 176.000 -0.016 0.000 1.020 220 Q CA -0.368 55.426 55.803 -0.015 0.000 0.785 220 Q CB 1.926 30.645 28.738 -0.030 0.000 1.259 220 Q HN 1.016 nan 8.270 nan 0.000 0.452 221 G N -0.143 108.637 108.800 -0.034 0.000 3.181 221 G HA2 0.448 4.401 3.960 -0.012 0.000 0.230 221 G HA3 0.448 4.401 3.960 -0.012 0.000 0.230 221 G C 0.717 175.564 174.900 -0.088 0.000 2.154 221 G CA 0.857 45.926 45.100 -0.051 0.000 1.020 221 G HN 1.385 nan 8.290 nan 0.000 0.494 222 R N -0.355 120.098 120.500 -0.079 0.000 2.133 222 R HA -0.102 4.230 4.340 -0.012 0.000 0.245 222 R C 2.241 178.470 176.300 -0.119 0.000 1.137 222 R CA 3.393 59.434 56.100 -0.097 0.000 0.947 222 R CB -1.825 28.434 30.300 -0.069 0.000 0.865 222 R HN 1.331 nan 8.270 nan 0.000 0.437 223 D N -0.826 119.519 120.400 -0.093 0.000 2.087 223 D HA -0.102 4.531 4.640 -0.012 0.000 0.192 223 D C 2.349 178.576 176.300 -0.122 0.000 0.993 223 D CA 2.977 56.923 54.000 -0.089 0.000 0.828 223 D CB -0.897 39.866 40.800 -0.062 0.000 0.968 223 D HN 0.794 nan 8.370 nan 0.000 0.448 224 E N -0.028 120.094 120.200 -0.131 0.000 2.204 224 E HA 0.019 4.362 4.350 -0.012 0.000 0.195 224 E C 2.091 178.503 176.600 -0.313 0.000 0.990 224 E CA 0.979 57.276 56.400 -0.171 0.000 0.821 224 E CB -0.705 28.919 29.700 -0.127 0.000 0.750 224 E HN 0.753 nan 8.360 nan 0.000 0.477 225 I N 0.537 120.887 120.570 -0.366 0.000 2.226 225 I HA -0.215 3.947 4.170 -0.012 0.000 0.245 225 I C 3.248 179.008 176.117 -0.594 0.000 1.100 225 I CA 1.911 62.842 61.300 -0.615 0.000 1.374 225 I CB -0.577 37.110 38.000 -0.520 0.000 1.057 225 I HN 0.466 nan 8.210 nan 0.000 0.413 226 K N 1.449 121.655 120.400 -0.323 0.000 2.009 226 K HA -0.240 4.073 4.320 -0.012 0.000 0.210 226 K C 2.488 179.010 176.600 -0.130 0.000 1.049 226 K CA 2.331 58.517 56.287 -0.168 0.000 0.929 226 K CB -1.514 30.932 32.500 -0.090 0.000 0.714 226 K HN 0.442 nan 8.250 nan 0.000 0.440 227 K N 0.540 120.850 120.400 -0.149 0.000 2.044 227 K HA 0.096 4.408 4.320 -0.012 0.000 0.210 227 K C 2.721 179.264 176.600 -0.096 0.000 1.049 227 K CA 2.254 58.481 56.287 -0.100 0.000 0.927 227 K CB -1.453 30.988 32.500 -0.099 0.000 0.713 227 K HN 0.899 nan 8.250 nan 0.000 0.443 228 A N -0.018 122.666 122.820 -0.228 0.000 1.865 228 A HA -0.068 4.244 4.320 -0.012 0.000 0.217 228 A C 2.356 179.985 177.584 0.076 0.000 1.191 228 A CA 1.757 53.676 52.037 -0.196 0.000 0.623 228 A CB -0.673 17.853 19.000 -0.790 0.000 0.826 228 A HN 0.627 nan 8.150 nan 0.000 0.444 229 Y N -0.067 120.179 120.300 -0.089 0.000 2.256 229 Y HA -0.087 4.455 4.550 -0.012 0.000 0.288 229 Y C 3.059 178.951 175.900 -0.013 0.000 1.155 229 Y CA 1.222 59.308 58.100 -0.023 0.000 1.203 229 Y CB -1.210 37.226 38.460 -0.040 0.000 0.980 229 Y HN 0.597 nan 8.280 nan 0.000 0.530 230 E N 0.043 120.321 120.200 0.131 0.000 2.014 230 E HA -0.145 4.197 4.350 -0.012 0.000 0.190 230 E C 2.214 178.852 176.600 0.064 0.000 0.980 230 E CA 2.049 58.493 56.400 0.072 0.000 0.807 230 E CB -1.353 28.371 29.700 0.040 0.000 0.770 230 E HN 0.505 nan 8.360 nan 0.000 0.451 231 T N -4.322 110.265 114.554 0.054 0.000 2.851 231 T HA 0.342 4.685 4.350 -0.012 0.000 0.262 231 T C 1.999 176.747 174.700 0.079 0.000 1.043 231 T CA 2.055 64.187 62.100 0.054 0.000 1.140 231 T CB 0.190 69.080 68.868 0.037 0.000 0.872 231 T HN 1.557 nan 8.240 nan 0.000 0.446 232 G N 0.687 109.553 108.800 0.110 0.000 2.284 232 G HA2 -0.127 3.825 3.960 -0.012 0.000 0.201 232 G HA3 -0.127 3.825 3.960 -0.012 0.000 0.201 232 G C -0.029 174.979 174.900 0.181 0.000 0.998 232 G CA -0.086 45.105 45.100 0.153 0.000 0.651 232 G HN 0.714 nan 8.290 nan 0.000 0.489 233 K N 0.308 120.784 120.400 0.127 0.000 2.259 233 K HA 0.655 4.967 4.320 -0.012 0.000 0.252 233 K C -0.047 176.592 176.600 0.065 0.000 0.936 233 K CA -0.001 56.362 56.287 0.127 0.000 0.810 233 K CB 2.074 34.624 32.500 0.084 0.000 1.143 233 K HN 0.663 nan 8.250 nan 0.000 0.427 234 G N -0.169 108.684 108.800 0.088 0.000 2.579 234 G HA2 0.576 4.528 3.960 -0.012 0.000 0.292 234 G HA3 0.576 4.528 3.960 -0.012 0.000 0.292 234 G C -1.824 173.119 174.900 0.072 0.000 1.484 234 G CA -0.819 44.257 45.100 -0.039 0.000 0.813 234 G HN 0.598 nan 8.290 nan 0.000 0.515 235 R N -0.485 120.031 120.500 0.027 0.000 2.562 235 R HA 0.934 5.266 4.340 -0.012 0.000 0.298 235 R C -1.089 175.258 176.300 0.078 0.000 0.961 235 R CA -0.609 55.551 56.100 0.100 0.000 0.881 235 R CB 1.860 32.197 30.300 0.061 0.000 1.159 235 R HN 1.146 nan 8.270 nan 0.000 0.450 236 V N 1.697 121.726 119.914 0.193 0.000 3.001 236 V HA 0.711 4.824 4.120 -0.012 0.000 0.314 236 V C -0.442 175.746 176.094 0.158 0.000 1.099 236 V CA -0.807 61.596 62.300 0.170 0.000 0.989 236 V CB 2.539 34.555 31.823 0.321 0.000 1.040 236 V HN 0.710 nan 8.190 nan 0.000 0.434 237 V N 3.268 123.237 119.914 0.091 0.000 2.483 237 V HA 0.600 4.713 4.120 -0.012 0.000 0.295 237 V C -0.481 175.645 176.094 0.053 0.000 1.035 237 V CA -0.576 61.754 62.300 0.050 0.000 0.896 237 V CB 1.748 33.564 31.823 -0.012 0.000 0.986 237 V HN 0.535 nan 8.190 nan 0.000 0.447 238 V N 4.235 124.165 119.914 0.027 0.000 2.483 238 V HA 0.838 4.950 4.120 -0.012 0.000 0.297 238 V C 0.262 176.308 176.094 -0.081 0.000 1.027 238 V CA -0.481 61.830 62.300 0.019 0.000 0.855 238 V CB 1.779 33.626 31.823 0.039 0.000 0.995 238 V HN 1.041 nan 8.190 nan 0.000 0.424 239 R N 2.473 122.903 120.500 -0.115 0.000 2.534 239 R HA 0.773 5.106 4.340 -0.012 0.000 0.301 239 R C 0.277 176.531 176.300 -0.076 0.000 0.961 239 R CA -0.124 55.834 56.100 -0.237 0.000 0.871 239 R CB 1.238 31.243 30.300 -0.491 0.000 1.170 239 R HN 0.985 nan 8.270 nan 0.000 0.446 240 S N 0.875 116.582 115.700 0.013 0.000 2.560 240 S HA 0.098 4.560 4.470 -0.012 0.000 0.276 240 S C 0.253 174.933 174.600 0.132 0.000 1.350 240 S CA -0.227 58.033 58.200 0.099 0.000 1.024 240 S CB 0.528 63.819 63.200 0.151 0.000 0.864 240 S HN 0.766 nan 8.310 nan 0.000 0.536 241 K N 0.576 121.039 120.400 0.104 0.000 2.240 241 K HA 0.532 4.845 4.320 -0.012 0.000 0.271 241 K C -0.214 176.444 176.600 0.097 0.000 1.018 241 K CA -0.194 56.150 56.287 0.095 0.000 0.874 241 K CB 0.522 33.060 32.500 0.064 0.000 1.098 241 K HN 0.866 nan 8.250 nan 0.000 0.458 242 T N 1.499 116.119 114.554 0.109 0.000 2.885 242 T HA 0.623 4.965 4.350 -0.012 0.000 0.285 242 T C -0.560 174.171 174.700 0.053 0.000 1.019 242 T CA -0.580 61.569 62.100 0.082 0.000 1.010 242 T CB 1.337 70.261 68.868 0.095 0.000 1.022 242 T HN 0.684 nan 8.240 nan 0.000 0.466 243 E N -0.364 119.855 120.200 0.031 0.000 2.340 243 E HA 0.819 5.162 4.350 -0.012 0.000 0.273 243 E C -0.718 175.888 176.600 0.010 0.000 0.891 243 E CA -0.348 56.065 56.400 0.021 0.000 0.757 243 E CB 1.074 30.786 29.700 0.019 0.000 1.231 243 E HN 1.861 nan 8.360 nan 0.000 0.439 244 I N 0.989 121.563 120.570 0.007 0.000 2.378 244 I HA 0.801 4.964 4.170 -0.012 0.000 0.291 244 I C -0.026 176.092 176.117 0.001 0.000 0.992 244 I CA -0.800 60.500 61.300 0.000 0.000 1.154 244 I CB 0.826 38.825 38.000 -0.002 0.000 1.315 244 I HN 0.690 nan 8.210 nan 0.000 0.448 245 E N 4.064 124.263 120.200 -0.002 0.000 2.195 245 E HA 0.769 5.112 4.350 -0.012 0.000 0.271 245 E C 0.031 176.629 176.600 -0.003 0.000 0.923 245 E CA -0.409 55.990 56.400 -0.001 0.000 0.790 245 E CB 1.933 31.632 29.700 -0.001 0.000 1.155 245 E HN 0.950 nan 8.360 nan 0.000 0.402 254 I N 3.694 124.253 120.570 -0.018 0.000 2.354 254 I HA 0.542 4.705 4.170 -0.012 0.000 0.292 254 I C -0.399 175.709 176.117 -0.014 0.000 0.989 254 I CA -1.227 60.060 61.300 -0.021 0.000 1.188 254 I CB 1.546 39.523 38.000 -0.039 0.000 1.342 254 I HN 0.339 nan 8.210 nan 0.000 0.457 255 V N 6.969 126.880 119.914 -0.005 0.000 2.459 255 V HA 0.488 4.601 4.120 -0.012 0.000 0.295 255 V C 0.090 176.190 176.094 0.010 0.000 1.029 255 V CA -0.540 61.760 62.300 0.001 0.000 0.874 255 V CB 2.094 33.919 31.823 0.004 0.000 0.985 255 V HN 0.486 nan 8.190 nan 0.000 0.438 256 I N 4.231 124.808 120.570 0.011 0.000 2.406 256 I HA 0.446 4.608 4.170 -0.012 0.000 0.290 256 I C 0.670 176.800 176.117 0.020 0.000 0.999 256 I CA -0.210 61.103 61.300 0.023 0.000 1.124 256 I CB 1.960 39.973 38.000 0.021 0.000 1.289 256 I HN 0.791 nan 8.210 nan 0.000 0.441 257 T N 0.709 115.281 114.554 0.029 0.000 3.209 257 T HA 0.381 4.723 4.350 -0.012 0.000 0.295 257 T C 0.106 174.825 174.700 0.032 0.000 0.977 257 T CA -0.230 61.884 62.100 0.025 0.000 0.922 257 T CB 0.222 69.105 68.868 0.024 0.000 1.152 257 T HN 0.651 nan 8.240 nan 0.000 0.527 258 E N 1.066 121.290 120.200 0.040 0.000 2.354 258 E HA 0.553 4.896 4.350 -0.012 0.000 0.283 258 E C -1.254 175.374 176.600 0.046 0.000 0.938 258 E CA -0.932 55.496 56.400 0.046 0.000 0.777 258 E CB 2.638 32.371 29.700 0.055 0.000 1.222 258 E HN 0.543 nan 8.360 nan 0.000 0.423 259 I N -2.385 118.208 120.570 0.038 0.000 3.042 259 I HA 0.648 4.811 4.170 -0.012 0.000 0.310 259 I C -2.768 173.353 176.117 0.007 0.000 1.117 259 I CA -3.100 58.216 61.300 0.026 0.000 1.003 259 I CB 1.986 39.992 38.000 0.011 0.000 1.228 259 I HN 0.135 nan 8.210 nan 0.000 0.443 260 P HA 0.033 nan 4.420 nan 0.000 0.266 260 P C -0.905 176.328 177.300 -0.111 0.000 1.215 260 P CA 0.318 63.369 63.100 -0.081 0.000 0.763 260 P CB -0.080 31.581 31.700 -0.064 0.000 0.806 261 Y N 4.295 124.348 120.300 -0.411 0.000 3.167 261 Y HA -0.299 4.244 4.550 -0.012 0.000 0.354 261 Y C 1.418 177.190 175.900 -0.214 0.000 1.253 261 Y CA 1.122 58.966 58.100 -0.427 0.000 1.580 261 Y CB -0.346 37.438 38.460 -1.127 0.000 1.164 261 Y HN 0.683 nan 8.280 nan 0.000 0.617 262 E N 1.720 121.519 120.200 -0.669 0.000 3.286 262 E HA -0.277 4.066 4.350 -0.012 0.000 0.292 262 E C -0.575 175.901 176.600 -0.208 0.000 0.928 262 E CA 0.526 56.617 56.400 -0.514 0.000 0.982 262 E CB -0.948 28.421 29.700 -0.552 0.000 1.500 262 E HN 0.357 nan 8.360 nan 0.000 0.441 263 I N 1.247 121.736 120.570 -0.135 0.000 2.562 263 I HA 0.197 4.359 4.170 -0.012 0.000 0.301 263 I C 0.271 176.352 176.117 -0.060 0.000 1.003 263 I CA -0.478 60.775 61.300 -0.079 0.000 1.127 263 I CB 1.635 39.598 38.000 -0.061 0.000 1.304 263 I HN -0.027 nan 8.210 nan 0.000 0.446 264 N N 6.281 124.949 118.700 -0.053 0.000 2.719 264 N HA 0.026 4.758 4.740 -0.012 0.000 0.243 264 N C 0.983 176.454 175.510 -0.065 0.000 1.104 264 N CA -0.018 52.997 53.050 -0.059 0.000 0.981 264 N CB 0.500 38.960 38.487 -0.045 0.000 1.290 264 N HN 0.607 nan 8.380 nan 0.000 0.513 265 K N 2.800 123.149 120.400 -0.086 0.000 2.117 265 K HA -0.308 4.005 4.320 -0.012 0.000 0.215 265 K C 1.523 178.084 176.600 -0.065 0.000 1.053 265 K CA 2.115 58.355 56.287 -0.078 0.000 0.935 265 K CB -0.013 32.422 32.500 -0.109 0.000 0.719 265 K HN 0.538 nan 8.250 nan 0.000 0.460 266 A N 1.167 123.943 122.820 -0.073 0.000 1.841 266 A HA -0.249 4.063 4.320 -0.012 0.000 0.216 266 A C 1.763 179.323 177.584 -0.041 0.000 1.199 266 A CA 2.177 54.179 52.037 -0.058 0.000 0.621 266 A CB -1.064 17.900 19.000 -0.060 0.000 0.835 266 A HN 0.672 nan 8.150 nan 0.000 0.445 267 N N 0.296 118.974 118.700 -0.037 0.000 2.104 267 N HA -0.130 4.603 4.740 -0.012 0.000 0.190 267 N C 1.776 177.272 175.510 -0.024 0.000 1.024 267 N CA 1.088 54.122 53.050 -0.027 0.000 0.853 267 N CB -0.299 38.173 38.487 -0.024 0.000 1.008 267 N HN 0.409 nan 8.380 nan 0.000 0.424 268 L N 1.472 122.678 121.223 -0.027 0.000 2.021 268 L HA -0.185 4.148 4.340 -0.012 0.000 0.215 268 L C 1.953 178.812 176.870 -0.017 0.000 1.074 268 L CA 1.739 56.567 54.840 -0.021 0.000 0.760 268 L CB -0.667 41.379 42.059 -0.022 0.000 0.889 268 L HN 0.101 nan 8.230 nan 0.000 0.433 269 V N 0.816 120.717 119.914 -0.022 0.000 2.295 269 V HA -0.312 3.800 4.120 -0.012 0.000 0.246 269 V C 3.267 179.353 176.094 -0.014 0.000 1.049 269 V CA 2.670 64.959 62.300 -0.019 0.000 1.024 269 V CB -0.976 30.832 31.823 -0.025 0.000 0.648 269 V HN 0.644 nan 8.190 nan 0.000 0.447 270 K N -0.195 120.195 120.400 -0.016 0.000 2.009 270 K HA -0.262 4.050 4.320 -0.012 0.000 0.210 270 K C 2.165 178.762 176.600 -0.005 0.000 1.049 270 K CA 2.034 58.315 56.287 -0.011 0.000 0.929 270 K CB -0.788 31.705 32.500 -0.012 0.000 0.714 270 K HN 0.430 nan 8.250 nan 0.000 0.440 271 K N -0.289 120.107 120.400 -0.007 0.000 2.160 271 K HA -0.039 4.274 4.320 -0.012 0.000 0.206 271 K C 2.185 178.787 176.600 0.003 0.000 1.047 271 K CA 1.542 57.827 56.287 -0.003 0.000 0.930 271 K CB -0.391 32.104 32.500 -0.008 0.000 0.720 271 K HN 0.498 nan 8.250 nan 0.000 0.450 272 I N 0.423 120.994 120.570 0.000 0.000 2.163 272 I HA -0.281 3.882 4.170 -0.012 0.000 0.240 272 I C 2.084 178.210 176.117 0.014 0.000 1.081 272 I CA 1.498 62.801 61.300 0.007 0.000 1.353 272 I CB -0.340 37.659 38.000 -0.002 0.000 1.054 272 I HN 0.183 nan 8.210 nan 0.000 0.407 273 D N 1.124 121.528 120.400 0.006 0.000 2.182 273 D HA -0.216 4.416 4.640 -0.012 0.000 0.201 273 D C 1.917 178.224 176.300 0.011 0.000 0.986 273 D CA 1.673 55.677 54.000 0.006 0.000 0.847 273 D CB -0.029 40.770 40.800 -0.001 0.000 0.942 273 D HN 0.422 nan 8.370 nan 0.000 0.467 274 D N -0.476 119.932 120.400 0.013 0.000 2.149 274 D HA -0.136 4.497 4.640 -0.012 0.000 0.198 274 D C 2.196 178.515 176.300 0.031 0.000 0.990 274 D CA 1.319 55.330 54.000 0.017 0.000 0.839 274 D CB -0.869 39.940 40.800 0.015 0.000 0.948 274 D HN 0.154 nan 8.370 nan 0.000 0.460 275 V N 0.276 120.218 119.914 0.047 0.000 2.287 275 V HA -0.239 3.873 4.120 -0.012 0.000 0.248 275 V C 2.641 178.765 176.094 0.050 0.000 1.053 275 V CA 2.333 64.682 62.300 0.082 0.000 1.027 275 V CB -0.440 31.463 31.823 0.133 0.000 0.646 275 V HN 0.571 nan 8.190 nan 0.000 0.447 276 R N -0.393 120.125 120.500 0.031 0.000 2.082 276 R HA -0.164 4.169 4.340 -0.012 0.000 0.234 276 R C 2.253 178.556 176.300 0.005 0.000 1.136 276 R CA 2.284 58.391 56.100 0.012 0.000 0.935 276 R CB -0.598 29.705 30.300 0.005 0.000 0.842 276 R HN 0.349 nan 8.270 nan 0.000 0.430 277 V N 1.696 121.614 119.914 0.007 0.000 2.287 277 V HA -0.274 3.839 4.120 -0.012 0.000 0.248 277 V C 2.517 178.613 176.094 0.003 0.000 1.053 277 V CA 2.411 64.712 62.300 0.003 0.000 1.027 277 V CB -1.327 30.498 31.823 0.004 0.000 0.646 277 V HN 0.760 nan 8.190 nan 0.000 0.447 278 N N -0.398 118.308 118.700 0.010 0.000 2.609 278 N HA -0.092 4.641 4.740 -0.012 0.000 0.190 278 N C 1.102 176.611 175.510 -0.000 0.000 1.157 278 N CA 1.484 54.540 53.050 0.009 0.000 0.918 278 N CB -1.480 37.020 38.487 0.022 0.000 0.978 278 N HN 1.065 nan 8.380 nan 0.000 0.448 279 N N -1.652 117.044 118.700 -0.006 0.000 2.702 279 N HA -0.185 4.547 4.740 -0.012 0.000 0.255 279 N C 1.379 176.862 175.510 -0.045 0.000 0.983 279 N CA 2.122 55.158 53.050 -0.024 0.000 0.768 279 N CB -2.611 35.860 38.487 -0.027 0.000 0.918 279 N HN 1.298 nan 8.380 nan 0.000 0.540 280 K N -1.023 119.357 120.400 -0.034 0.000 2.365 280 K HA 0.562 4.874 4.320 -0.012 0.000 0.199 280 K C 1.158 177.610 176.600 -0.247 0.000 1.045 280 K CA 1.617 57.865 56.287 -0.065 0.000 0.962 280 K CB 0.347 32.880 32.500 0.055 0.000 0.759 280 K HN 1.460 nan 8.250 nan 0.000 0.469 281 V N -2.121 117.643 119.914 -0.249 0.000 3.160 281 V HA 0.666 4.779 4.120 -0.012 0.000 0.310 281 V C 1.111 177.100 176.094 -0.175 0.000 1.181 281 V CA -0.623 61.464 62.300 -0.355 0.000 1.047 281 V CB 1.645 33.126 31.823 -0.570 0.000 1.068 281 V HN 0.474 nan 8.190 nan 0.000 0.441 282 A N 2.542 125.268 122.820 -0.157 0.000 2.404 282 A HA 0.021 4.333 4.320 -0.012 0.000 0.189 282 A C 1.871 179.417 177.584 -0.064 0.000 1.145 282 A CA 1.746 53.727 52.037 -0.093 0.000 0.839 282 A CB -1.583 17.369 19.000 -0.079 0.000 0.848 282 A HN 1.813 nan 8.150 nan 0.000 0.545 283 G N -0.934 107.836 108.800 -0.050 0.000 2.843 283 G HA2 0.330 4.283 3.960 -0.012 0.000 0.205 283 G HA3 0.330 4.283 3.960 -0.012 0.000 0.205 283 G C 0.700 175.584 174.900 -0.027 0.000 1.160 283 G CA 0.641 45.720 45.100 -0.034 0.000 0.819 283 G HN 1.333 nan 8.290 nan 0.000 0.516 284 I N -0.223 120.331 120.570 -0.028 0.000 2.989 284 I HA 0.482 4.645 4.170 -0.012 0.000 0.311 284 I C 0.908 177.016 176.117 -0.015 0.000 1.221 284 I CA 0.081 61.372 61.300 -0.015 0.000 1.449 284 I CB -0.600 37.394 38.000 -0.009 0.000 1.325 284 I HN 0.654 nan 8.210 nan 0.000 0.557 288 R N 2.666 123.159 120.500 -0.013 0.000 2.686 288 R HA 0.910 5.243 4.340 -0.012 0.000 0.286 288 R C -1.033 175.258 176.300 -0.016 0.000 0.969 288 R CA -0.113 55.978 56.100 -0.014 0.000 0.898 288 R CB 1.846 32.138 30.300 -0.013 0.000 1.183 288 R HN 1.409 nan 8.270 nan 0.000 0.456 289 D N 0.975 121.363 120.400 -0.019 0.000 2.381 289 D HA 0.461 5.094 4.640 -0.012 0.000 0.235 289 D C -0.549 175.737 176.300 -0.023 0.000 1.068 289 D CA 0.283 54.269 54.000 -0.023 0.000 0.832 289 D CB 1.617 42.399 40.800 -0.030 0.000 1.101 289 D HN 0.748 nan 8.370 nan 0.000 0.515 290 E N 1.861 122.048 120.200 -0.021 0.000 2.916 290 E HA 0.464 4.807 4.350 -0.012 0.000 0.217 290 E C -0.900 175.687 176.600 -0.022 0.000 1.100 290 E CA -0.818 55.570 56.400 -0.020 0.000 0.891 290 E CB 0.624 30.315 29.700 -0.015 0.000 1.311 290 E HN 0.304 nan 8.360 nan 0.000 0.421 291 S N 1.168 116.850 115.700 -0.029 0.000 2.482 291 S HA 0.675 5.138 4.470 -0.012 0.000 0.303 291 S C -0.885 173.694 174.600 -0.035 0.000 1.091 291 S CA -0.617 57.564 58.200 -0.033 0.000 1.057 291 S CB 1.201 64.374 63.200 -0.045 0.000 1.031 291 S HN 0.807 nan 8.310 nan 0.000 0.485 292 D N 0.074 120.456 120.400 -0.030 0.000 2.523 292 D HA 0.261 4.893 4.640 -0.012 0.000 0.236 292 D C -0.134 176.150 176.300 -0.027 0.000 1.094 292 D CA -1.102 52.881 54.000 -0.029 0.000 0.942 292 D CB 0.566 41.354 40.800 -0.020 0.000 1.447 292 D HN 0.354 nan 8.370 nan 0.000 0.479 293 R N 1.796 122.280 120.500 -0.026 0.000 3.501 293 R HA -0.008 4.325 4.340 -0.012 0.000 0.332 293 R C -1.028 175.268 176.300 -0.007 0.000 0.776 293 R CA 0.855 56.944 56.100 -0.018 0.000 1.007 293 R CB -1.352 28.938 30.300 -0.016 0.000 0.929 293 R HN 0.722 nan 8.270 nan 0.000 0.372 294 D N 0.711 121.109 120.400 -0.003 0.000 2.701 294 D HA -0.002 4.630 4.640 -0.012 0.000 0.144 294 D C -0.464 175.838 176.300 0.003 0.000 0.978 294 D CA 0.660 54.663 54.000 0.006 0.000 0.869 294 D CB -1.392 39.413 40.800 0.010 0.000 0.800 294 D HN 1.046 nan 8.370 nan 0.000 0.425 295 G N -0.585 108.216 108.800 0.001 0.000 2.351 295 G HA2 0.439 4.392 3.960 -0.012 0.000 0.472 295 G HA3 0.439 4.392 3.960 -0.012 0.000 0.472 295 G C -1.537 173.357 174.900 -0.009 0.000 1.570 295 G CA -0.656 44.445 45.100 0.001 0.000 0.921 295 G HN 0.798 nan 8.290 nan 0.000 0.674 296 L N 1.684 122.904 121.223 -0.005 0.000 2.307 296 L HA 0.954 5.287 4.340 -0.012 0.000 0.284 296 L C 0.251 177.116 176.870 -0.007 0.000 1.023 296 L CA -1.068 53.764 54.840 -0.014 0.000 0.810 296 L CB 1.165 43.218 42.059 -0.011 0.000 1.231 296 L HN 0.757 nan 8.230 nan 0.000 0.423 297 R N 6.075 126.567 120.500 -0.013 0.000 2.510 297 R HA 0.577 4.909 4.340 -0.012 0.000 0.294 297 R C -2.065 174.227 176.300 -0.013 0.000 1.056 297 R CA -0.476 55.619 56.100 -0.009 0.000 0.918 297 R CB 1.184 31.479 30.300 -0.008 0.000 1.187 297 R HN 0.677 nan 8.270 nan 0.000 0.437 298 I N 3.734 124.299 120.570 -0.009 0.000 2.418 298 I HA 0.498 4.660 4.170 -0.012 0.000 0.287 298 I C -0.375 175.737 176.117 -0.010 0.000 1.008 298 I CA -0.972 60.321 61.300 -0.011 0.000 1.104 298 I CB 2.151 40.145 38.000 -0.011 0.000 1.264 298 I HN 0.719 nan 8.210 nan 0.000 0.438 299 A N 7.940 130.753 122.820 -0.012 0.000 2.271 299 A HA 0.765 5.077 4.320 -0.012 0.000 0.317 299 A C -0.500 177.076 177.584 -0.013 0.000 1.245 299 A CA -0.399 51.631 52.037 -0.011 0.000 0.857 299 A CB 0.465 nan 19.000 nan 0.000 1.175 299 A HN 0.707 nan 8.150 nan 0.000 0.512 300 I N 2.751 123.311 120.570 -0.016 0.000 2.405 300 I HA 0.430 4.593 4.170 -0.012 0.000 0.280 300 I C 0.578 176.684 176.117 -0.018 0.000 1.027 300 I CA -0.083 61.206 61.300 -0.018 0.000 1.161 300 I CB 1.294 39.279 38.000 -0.025 0.000 1.300 300 I HN 0.830 nan 8.210 nan 0.000 0.463 301 E N 7.750 127.941 120.200 -0.015 0.000 2.175 301 E HA 0.714 5.056 4.350 -0.012 0.000 0.278 301 E C -0.957 175.634 176.600 -0.014 0.000 0.969 301 E CA -0.457 55.935 56.400 -0.013 0.000 0.796 301 E CB 1.964 31.657 29.700 -0.011 0.000 1.104 301 E HN 0.552 nan 8.360 nan 0.000 0.395 302 L N 1.016 122.230 121.223 -0.015 0.000 2.365 302 L HA 0.784 5.116 4.340 -0.012 0.000 0.267 302 L C 1.659 178.521 176.870 -0.014 0.000 1.033 302 L CA -0.425 54.406 54.840 -0.016 0.000 0.802 302 L CB 1.442 43.490 42.059 -0.018 0.000 1.267 302 L HN 0.820 nan 8.230 nan 0.000 0.457 303 K N 0.948 121.339 120.400 -0.015 0.000 3.215 303 K HA 0.425 4.737 4.320 -0.012 0.000 0.171 303 K C 1.451 178.042 176.600 -0.014 0.000 1.127 303 K CA 0.899 57.178 56.287 -0.014 0.000 1.421 303 K CB -0.898 31.593 32.500 -0.016 0.000 1.962 303 K HN 0.603 nan 8.250 nan 0.000 0.478 304 K N 0.021 120.412 120.400 -0.015 0.000 2.312 304 K HA 0.299 4.612 4.320 -0.012 0.000 0.230 304 K C 1.672 178.264 176.600 -0.014 0.000 1.048 304 K CA 1.107 57.386 56.287 -0.013 0.000 0.938 304 K CB -1.109 31.383 32.500 -0.013 0.000 1.139 304 K HN 0.961 nan 8.250 nan 0.000 0.461 305 D N 1.168 121.559 120.400 -0.016 0.000 2.389 305 D HA 0.468 5.100 4.640 -0.012 0.000 0.278 305 D C 0.510 176.799 176.300 -0.018 0.000 1.398 305 D CA 0.107 54.097 54.000 -0.017 0.000 1.090 305 D CB -0.708 40.080 40.800 -0.020 0.000 1.108 305 D HN 0.865 nan 8.370 nan 0.000 0.532 306 A N 2.145 124.956 122.820 -0.015 0.000 2.900 306 A HA 0.421 4.734 4.320 -0.012 0.000 0.246 306 A C 1.864 179.438 177.584 -0.016 0.000 1.725 306 A CA 0.586 52.614 52.037 -0.016 0.000 1.400 306 A CB -1.558 17.434 19.000 -0.013 0.000 0.973 306 A HN 1.045 nan 8.150 nan 0.000 0.635 307 N N 0.384 119.073 118.700 -0.019 0.000 2.648 307 N HA -0.012 4.721 4.740 -0.012 0.000 0.210 307 N C 1.642 177.140 175.510 -0.020 0.000 1.464 307 N CA 1.320 54.359 53.050 -0.019 0.000 0.890 307 N CB -1.036 37.435 38.487 -0.026 0.000 1.179 307 N HN 0.877 nan 8.380 nan 0.000 0.476 308 T N -1.798 112.744 114.554 -0.020 0.000 2.653 308 T HA -0.281 4.062 4.350 -0.012 0.000 0.268 308 T C 1.488 176.169 174.700 -0.031 0.000 1.035 308 T CA 1.712 63.795 62.100 -0.027 0.000 1.154 308 T CB -0.256 68.597 68.868 -0.025 0.000 0.862 308 T HN 0.546 nan 8.240 nan 0.000 0.441 309 E N 1.191 121.379 120.200 -0.019 0.000 2.085 309 E HA -0.082 4.261 4.350 -0.012 0.000 0.194 309 E C 2.834 179.430 176.600 -0.006 0.000 0.994 309 E CA 1.657 58.050 56.400 -0.012 0.000 0.801 309 E CB -0.981 28.722 29.700 0.004 0.000 0.743 309 E HN 0.737 nan 8.360 nan 0.000 0.453 310 L N 1.406 122.629 121.223 0.001 0.000 2.046 310 L HA -0.075 4.258 4.340 -0.012 0.000 0.208 310 L C 2.996 179.884 176.870 0.029 0.000 1.077 310 L CA 2.463 57.312 54.840 0.015 0.000 0.747 310 L CB -2.037 40.022 42.059 -0.002 0.000 0.896 310 L HN 0.210 nan 8.230 nan 0.000 0.432 311 V N -1.246 118.669 119.914 0.001 0.000 2.295 311 V HA -0.186 3.927 4.120 -0.012 0.000 0.246 311 V C 2.610 178.699 176.094 -0.008 0.000 1.049 311 V CA 2.537 64.846 62.300 0.016 0.000 1.024 311 V CB -0.444 31.370 31.823 -0.015 0.000 0.648 311 V HN 0.619 nan 8.190 nan 0.000 0.447 312 L N 0.583 121.743 121.223 -0.105 0.000 1.994 312 L HA -0.218 4.114 4.340 -0.012 0.000 0.208 312 L C 2.895 179.541 176.870 -0.372 0.000 1.071 312 L CA 2.286 56.947 54.840 -0.298 0.000 0.745 312 L CB -0.744 41.138 42.059 -0.296 0.000 0.892 312 L HN 0.670 nan 8.230 nan 0.000 0.431 313 N N -0.874 117.749 118.700 -0.128 0.000 2.149 313 N HA -0.356 4.377 4.740 -0.012 0.000 0.188 313 N C 1.800 177.360 175.510 0.082 0.000 1.019 313 N CA 1.904 54.973 53.050 0.031 0.000 0.857 313 N CB -1.114 37.426 38.487 0.088 0.000 0.997 313 N HN 0.602 nan 8.380 nan 0.000 0.426 314 Y N 0.496 120.772 120.300 -0.039 0.000 2.133 314 Y HA -0.012 4.531 4.550 -0.012 0.000 0.287 314 Y C 2.394 178.288 175.900 -0.011 0.000 1.134 314 Y CA 1.407 59.500 58.100 -0.012 0.000 1.133 314 Y CB -0.242 38.204 38.460 -0.024 0.000 0.987 314 Y HN 0.267 nan 8.280 nan 0.000 0.502 315 L N -0.590 120.561 121.223 -0.120 0.000 2.051 315 L HA -0.311 4.021 4.340 -0.012 0.000 0.214 315 L C 2.435 179.240 176.870 -0.109 0.000 1.076 315 L CA 1.828 56.554 54.840 -0.190 0.000 0.758 315 L CB -0.815 41.145 42.059 -0.164 0.000 0.890 315 L HN 0.348 nan 8.230 nan 0.000 0.433 316 F N 0.149 120.045 119.950 -0.089 0.000 2.065 316 F HA -0.356 4.164 4.527 -0.012 0.000 0.298 316 F C 2.976 178.709 175.800 -0.111 0.000 1.112 316 F CA 1.435 59.391 58.000 -0.072 0.000 1.212 316 F CB -0.534 38.448 39.000 -0.031 0.000 0.975 316 F HN 0.075 nan 8.300 nan 0.000 0.476 317 K N 0.216 120.651 120.400 0.059 0.000 1.973 317 K HA -0.219 4.094 4.320 -0.012 0.000 0.212 317 K C 2.078 178.588 176.600 -0.150 0.000 1.047 317 K CA 1.852 58.111 56.287 -0.046 0.000 0.937 317 K CB -2.345 30.127 32.500 -0.048 0.000 0.721 317 K HN 0.507 nan 8.250 nan 0.000 0.440 318 Y N 1.912 121.981 120.300 -0.386 0.000 2.509 318 Y HA 0.219 4.762 4.550 -0.012 0.000 0.293 318 Y C 1.929 177.700 175.900 -0.216 0.000 1.133 318 Y CA 1.763 59.621 58.100 -0.404 0.000 1.283 318 Y CB -0.756 37.164 38.460 -0.899 0.000 1.001 318 Y HN 0.705 nan 8.280 nan 0.000 0.555 319 T N -4.363 110.099 114.554 -0.153 0.000 2.773 319 T HA 0.479 4.822 4.350 -0.012 0.000 0.278 319 T C 0.301 174.992 174.700 -0.014 0.000 1.011 319 T CA 0.289 62.350 62.100 -0.065 0.000 1.014 319 T CB 0.966 69.805 68.868 -0.048 0.000 1.293 319 T HN 0.511 nan 8.240 nan 0.000 0.554 320 D N 0.029 120.427 120.400 -0.003 0.000 2.352 320 D HA 0.378 5.010 4.640 -0.012 0.000 0.236 320 D C 1.764 178.084 176.300 0.033 0.000 1.148 320 D CA -0.128 53.875 54.000 0.006 0.000 0.844 320 D CB -0.593 40.201 40.800 -0.011 0.000 0.933 320 D HN 0.572 nan 8.370 nan 0.000 0.507 321 L N -1.068 120.206 121.223 0.085 0.000 2.201 321 L HA 0.146 4.478 4.340 -0.012 0.000 0.212 321 L C 1.901 178.869 176.870 0.162 0.000 1.105 321 L CA 1.314 56.255 54.840 0.169 0.000 0.775 321 L CB -0.015 42.202 42.059 0.263 0.000 0.913 321 L HN 0.598 nan 8.230 nan 0.000 0.440 322 Q N 0.800 120.662 119.800 0.103 0.000 2.304 322 Q HA 0.626 4.958 4.340 -0.012 0.000 0.270 322 Q C -0.686 175.293 176.000 -0.035 0.000 1.035 322 Q CA -0.518 55.238 55.803 -0.078 0.000 0.781 322 Q CB 2.133 30.685 28.738 -0.310 0.000 1.261 322 Q HN 0.325 nan 8.270 nan 0.000 0.444 323 I N -1.860 118.689 120.570 -0.036 0.000 3.322 323 I HA 0.734 4.896 4.170 -0.012 0.000 0.313 323 I C -1.018 175.107 176.117 0.012 0.000 1.129 323 I CA -1.411 59.883 61.300 -0.010 0.000 0.963 323 I CB 2.672 40.670 38.000 -0.004 0.000 1.273 323 I HN 0.657 nan 8.210 nan 0.000 0.473 324 N N 1.051 119.772 118.700 0.034 0.000 2.370 324 N HA 0.348 5.080 4.740 -0.012 0.000 0.303 324 N C -1.842 173.747 175.510 0.132 0.000 1.103 324 N CA -0.421 52.680 53.050 0.085 0.000 0.848 324 N CB 2.482 41.007 38.487 0.063 0.000 1.235 324 N HN 0.679 nan 8.380 nan 0.000 0.496 325 Y N 0.991 121.353 120.300 0.104 0.000 2.360 325 Y HA 0.345 4.888 4.550 -0.013 0.000 0.337 325 Y C -0.779 175.246 175.900 0.209 0.000 1.039 325 Y CA -0.662 57.516 58.100 0.131 0.000 1.109 325 Y CB 1.124 39.698 38.460 0.190 0.000 1.201 325 Y HN 0.420 nan 8.280 nan 0.000 0.458 326 N N 5.247 123.654 118.700 -0.488 0.000 2.361 326 N HA 0.324 5.056 4.740 -0.012 0.000 0.302 326 N C -1.733 173.691 175.510 -0.143 0.000 1.074 326 N CA -0.360 52.617 53.050 -0.121 0.000 0.850 326 N CB 1.307 39.723 38.487 -0.119 0.000 1.228 326 N HN 0.573 nan 8.380 nan 0.000 0.491 327 F N 0.938 120.887 119.950 -0.002 0.000 2.404 327 F HA 0.321 4.840 4.527 -0.012 0.000 0.354 327 F C 0.911 176.744 175.800 0.056 0.000 1.122 327 F CA -0.592 57.473 58.000 0.109 0.000 1.080 327 F CB 1.067 40.164 39.000 0.162 0.000 1.131 327 F HN 0.281 nan 8.300 nan 0.000 0.471 328 N N 5.565 124.370 118.700 0.174 0.000 2.727 328 N HA 0.276 5.009 4.740 -0.012 0.000 0.252 328 N C -1.289 174.301 175.510 0.134 0.000 1.283 328 N CA -0.312 52.820 53.050 0.136 0.000 0.782 328 N CB 0.627 39.157 38.487 0.072 0.000 1.199 328 N HN 0.567 nan 8.380 nan 0.000 0.520 329 M N 2.968 122.671 119.600 0.172 0.000 2.094 329 M HA 0.293 4.766 4.480 -0.012 0.000 0.348 329 M C -0.863 175.497 176.300 0.100 0.000 1.267 329 M CA -0.434 54.952 55.300 0.144 0.000 1.125 329 M CB 1.238 33.955 32.600 0.195 0.000 1.527 329 M HN 0.009 nan 8.290 nan 0.000 0.447 330 V N 2.903 122.858 119.914 0.068 0.000 2.525 330 V HA 0.833 4.946 4.120 -0.012 0.000 0.299 330 V C -0.384 175.703 176.094 -0.012 0.000 1.034 330 V CA -0.597 61.726 62.300 0.039 0.000 0.863 330 V CB 1.616 33.481 31.823 0.070 0.000 0.999 330 V HN 0.932 nan 8.190 nan 0.000 0.423 331 A N 5.233 128.026 122.820 -0.044 0.000 2.486 331 A HA 0.928 5.240 4.320 -0.012 0.000 0.289 331 A C -1.137 176.379 177.584 -0.113 0.000 1.176 331 A CA -0.707 51.285 52.037 -0.076 0.000 0.757 331 A CB 1.500 20.459 19.000 -0.069 0.000 1.337 331 A HN 0.556 nan 8.150 nan 0.000 0.423 332 I N 1.546 122.040 120.570 -0.127 0.000 2.297 332 I HA 0.445 4.608 4.170 -0.012 0.000 0.291 332 I C 0.340 176.364 176.117 -0.154 0.000 1.033 332 I CA 0.182 61.398 61.300 -0.141 0.000 1.253 332 I CB -0.043 37.875 38.000 -0.137 0.000 1.396 332 I HN 0.808 nan 8.210 nan 0.000 0.476 333 D N 4.426 124.741 120.400 -0.141 0.000 2.498 333 D HA 0.311 4.943 4.640 -0.012 0.000 0.247 333 D C 0.521 176.725 176.300 -0.160 0.000 1.070 333 D CA -0.653 53.254 54.000 -0.156 0.000 0.842 333 D CB 1.258 41.993 40.800 -0.108 0.000 1.361 333 D HN 0.732 nan 8.370 nan 0.000 0.484 334 N N 0.662 119.212 118.700 -0.249 0.000 2.727 334 N HA -0.230 4.502 4.740 -0.012 0.000 0.249 334 N C -0.173 175.280 175.510 -0.096 0.000 1.048 334 N CA 0.696 53.607 53.050 -0.231 0.000 0.714 334 N CB -1.141 37.308 38.487 -0.063 0.000 0.959 334 N HN 0.877 nan 8.380 nan 0.000 0.544 335 F N -3.088 116.825 119.950 -0.061 0.000 2.914 335 F HA -0.301 4.219 4.527 -0.012 0.000 0.304 335 F C 0.750 176.506 175.800 -0.073 0.000 0.712 335 F CA 1.349 59.312 58.000 -0.062 0.000 1.211 335 F CB -2.001 36.975 39.000 -0.041 0.000 1.515 335 F HN 0.384 nan 8.300 nan 0.000 0.350 336 T N -2.084 112.484 114.554 0.024 0.000 2.903 336 T HA 0.649 4.992 4.350 -0.012 0.000 0.299 336 T C -3.113 171.510 174.700 -0.127 0.000 1.093 336 T CA -2.318 59.761 62.100 -0.034 0.000 1.002 336 T CB 2.981 71.849 68.868 -0.001 0.000 1.127 336 T HN -0.266 nan 8.240 nan 0.000 0.488 337 P HA 0.444 nan 4.420 nan 0.000 0.270 337 P C -0.591 176.564 177.300 -0.241 0.000 1.242 337 P CA 0.132 62.989 63.100 -0.404 0.000 0.768 337 P CB 0.028 31.110 31.700 -1.030 0.000 0.820 338 R N 2.490 122.904 120.500 -0.142 0.000 2.670 338 R HA 0.550 4.882 4.340 -0.012 0.000 0.289 338 R C -0.396 175.904 176.300 -0.000 0.000 0.965 338 R CA -0.961 55.113 56.100 -0.043 0.000 0.899 338 R CB 0.799 31.081 30.300 -0.030 0.000 1.173 338 R HN 0.610 nan 8.270 nan 0.000 0.456 339 Q N 1.442 121.278 119.800 0.059 0.000 2.331 339 Q HA 0.592 4.925 4.340 -0.012 0.000 0.257 339 Q C -0.563 175.474 176.000 0.063 0.000 0.957 339 Q CA -0.536 55.315 55.803 0.080 0.000 0.923 339 Q CB 1.543 30.351 28.738 0.116 0.000 1.212 339 Q HN 0.803 nan 8.270 nan 0.000 0.443 340 V N 0.870 120.820 119.914 0.060 0.000 2.962 340 V HA 0.942 5.054 4.120 -0.012 0.000 0.313 340 V C 0.227 176.362 176.094 0.068 0.000 1.099 340 V CA -0.353 61.975 62.300 0.047 0.000 0.971 340 V CB 1.370 33.204 31.823 0.018 0.000 1.028 340 V HN 0.794 nan 8.190 nan 0.000 0.430 341 G N 0.683 109.516 108.800 0.056 0.000 2.543 341 G HA2 0.468 4.421 3.960 -0.012 0.000 0.267 341 G HA3 0.468 4.421 3.960 -0.012 0.000 0.267 341 G C 0.567 175.469 174.900 0.004 0.000 1.406 341 G CA -0.504 44.637 45.100 0.068 0.000 1.048 341 G HN 0.806 nan 8.290 nan 0.000 0.548 342 I N -0.730 119.804 120.570 -0.060 0.000 2.252 342 I HA -0.136 4.026 4.170 -0.012 0.000 0.245 342 I C 2.841 178.882 176.117 -0.127 0.000 1.102 342 I CA 0.660 61.835 61.300 -0.208 0.000 1.385 342 I CB -0.049 37.671 38.000 -0.465 0.000 1.064 342 I HN 0.138 nan 8.210 nan 0.000 0.414 343 V N 1.940 121.812 119.914 -0.071 0.000 2.287 343 V HA -0.194 3.919 4.120 -0.012 0.000 0.248 343 V C -0.369 175.712 176.094 -0.021 0.000 1.053 343 V CA 2.256 64.534 62.300 -0.037 0.000 1.027 343 V CB -1.821 29.996 31.823 -0.011 0.000 0.646 343 V HN 0.314 nan 8.190 nan 0.000 0.447 344 P HA -0.105 nan 4.420 nan 0.000 0.216 344 P C 1.783 179.074 177.300 -0.015 0.000 1.153 344 P CA 1.501 64.595 63.100 -0.009 0.000 0.848 344 P CB -0.023 31.674 31.700 -0.005 0.000 0.787 345 I N -1.327 119.225 120.570 -0.030 0.000 2.113 345 I HA -0.247 3.915 4.170 -0.012 0.000 0.238 345 I C 2.431 178.541 176.117 -0.010 0.000 1.070 345 I CA 1.458 62.737 61.300 -0.036 0.000 1.332 345 I CB -0.886 37.072 38.000 -0.070 0.000 1.044 345 I HN -0.130 nan 8.210 nan 0.000 0.402 346 L N 0.050 121.251 121.223 -0.037 0.000 1.990 346 L HA -0.286 4.047 4.340 -0.012 0.000 0.213 346 L C 2.839 179.757 176.870 0.079 0.000 1.072 346 L CA 1.891 56.732 54.840 0.002 0.000 0.755 346 L CB -0.635 41.395 42.059 -0.049 0.000 0.889 346 L HN 0.345 nan 8.230 nan 0.000 0.432 347 S N -0.227 115.497 115.700 0.040 0.000 2.353 347 S HA -0.233 4.229 4.470 -0.012 0.000 0.222 347 S C 2.274 176.903 174.600 0.049 0.000 1.035 347 S CA 2.002 60.230 58.200 0.046 0.000 1.025 347 S CB -0.371 62.843 63.200 0.023 0.000 0.902 347 S HN 0.610 nan 8.310 nan 0.000 0.440 348 S N -0.054 115.665 115.700 0.031 0.000 2.383 348 S HA -0.188 4.274 4.470 -0.012 0.000 0.229 348 S C 1.816 176.431 174.600 0.025 0.000 1.030 348 S CA 1.348 59.553 58.200 0.008 0.000 1.002 348 S CB -1.151 62.035 63.200 -0.024 0.000 0.829 348 S HN 0.758 nan 8.310 nan 0.000 0.467 349 Y N 2.279 122.553 120.300 -0.044 0.000 2.145 349 Y HA -0.040 4.502 4.550 -0.013 0.000 0.286 349 Y C 2.017 177.937 175.900 0.034 0.000 1.145 349 Y CA 1.383 59.466 58.100 -0.029 0.000 1.148 349 Y CB -0.509 37.915 38.460 -0.060 0.000 0.981 349 Y HN 0.222 nan 8.280 nan 0.000 0.507 350 I N 0.465 121.041 120.570 0.009 0.000 2.118 350 I HA -0.405 3.758 4.170 -0.012 0.000 0.241 350 I C 2.686 178.743 176.117 -0.099 0.000 1.070 350 I CA 1.592 62.864 61.300 -0.047 0.000 1.327 350 I CB -0.842 37.217 38.000 0.099 0.000 1.034 350 I HN 0.399 nan 8.210 nan 0.000 0.405 351 A N -0.556 122.245 122.820 -0.032 0.000 2.024 351 A HA -0.284 4.028 4.320 -0.012 0.000 0.220 351 A C 2.279 179.811 177.584 -0.086 0.000 1.164 351 A CA 1.708 53.725 52.037 -0.033 0.000 0.643 351 A CB -1.076 17.921 19.000 -0.005 0.000 0.806 351 A HN 0.579 nan 8.150 nan 0.000 0.451 352 H N -0.514 118.421 119.070 -0.225 0.000 2.299 352 H HA -0.077 4.471 4.556 -0.013 0.000 0.302 352 H C 2.106 177.256 175.328 -0.296 0.000 1.078 352 H CA 1.391 57.283 56.048 -0.259 0.000 1.323 352 H CB -0.031 29.548 29.762 -0.306 0.000 1.381 352 H HN 0.257 nan 8.280 nan 0.000 0.498 353 R N 0.857 121.093 120.500 -0.439 0.000 2.139 353 R HA -0.156 4.176 4.340 -0.012 0.000 0.243 353 R C 2.541 178.631 176.300 -0.350 0.000 1.145 353 R CA 1.070 56.902 56.100 -0.446 0.000 0.976 353 R CB -0.702 29.340 30.300 -0.429 0.000 0.866 353 R HN 0.490 nan 8.270 nan 0.000 0.449 354 R N 1.054 121.373 120.500 -0.301 0.000 2.070 354 R HA -0.117 4.216 4.340 -0.012 0.000 0.233 354 R C 1.813 177.956 176.300 -0.261 0.000 1.137 354 R CA 1.366 57.289 56.100 -0.296 0.000 0.945 354 R CB -0.004 30.131 30.300 -0.275 0.000 0.845 354 R HN 0.085 nan 8.270 nan 0.000 0.430 355 E N 0.355 120.405 120.200 -0.249 0.000 2.097 355 E HA -0.174 4.168 4.350 -0.012 0.000 0.196 355 E C 2.132 178.579 176.600 -0.254 0.000 1.000 355 E CA 1.503 57.770 56.400 -0.221 0.000 0.804 355 E CB -0.319 29.259 29.700 -0.205 0.000 0.740 355 E HN 0.258 nan 8.360 nan 0.000 0.454 356 V N 2.060 121.754 119.914 -0.367 0.000 2.237 356 V HA -0.260 3.852 4.120 -0.012 0.000 0.245 356 V C 2.532 178.500 176.094 -0.210 0.000 1.046 356 V CA 1.583 63.689 62.300 -0.324 0.000 1.007 356 V CB -0.536 31.047 31.823 -0.399 0.000 0.638 356 V HN 0.207 nan 8.190 nan 0.000 0.445 357 I N -0.294 120.152 120.570 -0.207 0.000 2.127 357 I HA -0.289 3.873 4.170 -0.012 0.000 0.241 357 I C 2.464 178.508 176.117 -0.122 0.000 1.075 357 I CA 1.864 63.073 61.300 -0.152 0.000 1.334 357 I CB -0.491 37.408 38.000 -0.168 0.000 1.040 357 I HN 0.292 nan 8.210 nan 0.000 0.405 358 L N 0.612 121.752 121.223 -0.138 0.000 2.012 358 L HA -0.232 4.101 4.340 -0.012 0.000 0.210 358 L C 2.915 179.746 176.870 -0.065 0.000 1.073 358 L CA 1.611 56.391 54.840 -0.100 0.000 0.748 358 L CB -0.900 41.094 42.059 -0.109 0.000 0.891 358 L HN 0.261 nan 8.230 nan 0.000 0.431 359 A N -0.132 122.641 122.820 -0.078 0.000 1.902 359 A HA -0.237 4.076 4.320 -0.012 0.000 0.217 359 A C 2.483 180.063 177.584 -0.007 0.000 1.181 359 A CA 1.651 53.661 52.037 -0.045 0.000 0.623 359 A CB -0.613 18.342 19.000 -0.074 0.000 0.818 359 A HN 0.325 nan 8.150 nan 0.000 0.443 360 R N 0.058 120.536 120.500 -0.036 0.000 2.082 360 R HA -0.135 4.198 4.340 -0.012 0.000 0.234 360 R C 2.324 178.666 176.300 0.071 0.000 1.136 360 R CA 2.119 58.221 56.100 0.002 0.000 0.935 360 R CB -0.592 29.686 30.300 -0.037 0.000 0.842 360 R HN 0.482 nan 8.270 nan 0.000 0.430 361 S N 0.555 116.268 115.700 0.021 0.000 2.370 361 S HA -0.131 4.331 4.470 -0.012 0.000 0.226 361 S C 1.922 176.545 174.600 0.039 0.000 1.033 361 S CA 1.352 59.565 58.200 0.022 0.000 1.011 361 S CB -0.292 62.900 63.200 -0.013 0.000 0.852 361 S HN 0.396 nan 8.310 nan 0.000 0.457 362 R N -0.248 120.276 120.500 0.039 0.000 2.091 362 R HA -0.115 4.218 4.340 -0.012 0.000 0.238 362 R C 2.106 178.452 176.300 0.077 0.000 1.136 362 R CA 1.719 57.843 56.100 0.041 0.000 0.959 362 R CB -0.463 29.857 30.300 0.033 0.000 0.856 362 R HN 0.452 nan 8.270 nan 0.000 0.437 363 F N 1.884 121.816 119.950 -0.030 0.000 2.134 363 F HA -0.211 4.308 4.527 -0.013 0.000 0.299 363 F C 1.858 177.646 175.800 -0.020 0.000 1.097 363 F CA 1.617 59.603 58.000 -0.023 0.000 1.264 363 F CB -0.146 38.841 39.000 -0.022 0.000 1.001 363 F HN -0.054 nan 8.300 nan 0.000 0.479 364 D N 0.404 120.873 120.400 0.115 0.000 2.117 364 D HA -0.204 4.429 4.640 -0.012 0.000 0.197 364 D C 2.189 178.441 176.300 -0.080 0.000 0.987 364 D CA 1.262 55.265 54.000 0.006 0.000 0.829 364 D CB -0.280 40.558 40.800 0.063 0.000 0.961 364 D HN 0.317 nan 8.370 nan 0.000 0.460 365 K N 0.706 121.074 120.400 -0.054 0.000 2.002 365 K HA -0.195 4.118 4.320 -0.012 0.000 0.209 365 K C 2.291 178.835 176.600 -0.094 0.000 1.048 365 K CA 2.071 58.324 56.287 -0.057 0.000 0.930 365 K CB -0.087 32.392 32.500 -0.034 0.000 0.714 365 K HN 0.081 nan 8.250 nan 0.000 0.438 366 E N 0.602 120.724 120.200 -0.130 0.000 2.049 366 E HA -0.286 4.057 4.350 -0.012 0.000 0.198 366 E C 2.110 178.598 176.600 -0.187 0.000 1.007 366 E CA 2.572 58.879 56.400 -0.155 0.000 0.809 366 E CB -1.330 28.263 29.700 -0.178 0.000 0.749 366 E HN 0.593 nan 8.360 nan 0.000 0.450 367 K N 0.329 120.555 120.400 -0.290 0.000 2.032 367 K HA 0.220 4.532 4.320 -0.012 0.000 0.209 367 K C 2.765 179.288 176.600 -0.129 0.000 1.048 367 K CA 2.255 58.393 56.287 -0.250 0.000 0.927 367 K CB -1.304 31.001 32.500 -0.325 0.000 0.712 367 K HN 0.944 nan 8.250 nan 0.000 0.441 368 A N 1.433 124.192 122.820 -0.102 0.000 1.859 368 A HA -0.255 4.057 4.320 -0.012 0.000 0.217 368 A C 2.292 179.854 177.584 -0.037 0.000 1.198 368 A CA 2.122 54.127 52.037 -0.054 0.000 0.629 368 A CB -0.610 18.366 19.000 -0.040 0.000 0.830 368 A HN 0.728 nan 8.150 nan 0.000 0.446 369 E N -0.274 119.900 120.200 -0.043 0.000 2.130 369 E HA -0.204 4.138 4.350 -0.012 0.000 0.196 369 E C 2.458 179.060 176.600 0.002 0.000 0.998 369 E CA 1.884 58.271 56.400 -0.022 0.000 0.806 369 E CB -0.313 29.364 29.700 -0.039 0.000 0.738 369 E HN 0.675 nan 8.360 nan 0.000 0.459 370 K N 1.390 121.777 120.400 -0.022 0.000 1.985 370 K HA -0.133 4.180 4.320 -0.012 0.000 0.210 370 K C 1.975 178.601 176.600 0.043 0.000 1.047 370 K CA 1.702 57.994 56.287 0.008 0.000 0.932 370 K CB -0.769 31.711 32.500 -0.033 0.000 0.716 370 K HN -0.008 nan 8.250 nan 0.000 0.439 371 R N 0.828 121.330 120.500 0.004 0.000 2.105 371 R HA -0.023 4.309 4.340 -0.012 0.000 0.239 371 R C 2.228 178.537 176.300 0.016 0.000 1.135 371 R CA 1.536 57.638 56.100 0.002 0.000 0.967 371 R CB -0.588 29.704 30.300 -0.013 0.000 0.861 371 R HN 0.479 nan 8.270 nan 0.000 0.442 372 L N 0.250 121.489 121.223 0.026 0.000 1.989 372 L HA -0.220 4.113 4.340 -0.012 0.000 0.211 372 L C 1.968 178.878 176.870 0.067 0.000 1.071 372 L CA 2.698 57.559 54.840 0.035 0.000 0.749 372 L CB -1.191 40.887 42.059 0.032 0.000 0.890 372 L HN 0.434 nan 8.230 nan 0.000 0.431 373 H N 0.142 119.208 119.070 -0.006 0.000 2.352 373 H HA -0.157 4.392 4.556 -0.012 0.000 0.299 373 H C 2.270 177.609 175.328 0.017 0.000 1.097 373 H CA 2.469 58.522 56.048 0.008 0.000 1.311 373 H CB -0.175 29.588 29.762 0.003 0.000 1.377 373 H HN 0.419 nan 8.280 nan 0.000 0.504 374 I N -0.620 119.926 120.570 -0.040 0.000 2.202 374 I HA -0.240 3.922 4.170 -0.012 0.000 0.242 374 I C 2.232 178.298 176.117 -0.086 0.000 1.091 374 I CA 1.121 62.361 61.300 -0.099 0.000 1.368 374 I CB -0.333 37.643 38.000 -0.040 0.000 1.058 374 I HN 0.196 nan 8.210 nan 0.000 0.410 375 V N 1.345 121.233 119.914 -0.044 0.000 2.343 375 V HA -0.292 3.820 4.120 -0.012 0.000 0.247 375 V C 3.064 179.143 176.094 -0.024 0.000 1.051 375 V CA 2.466 64.748 62.300 -0.029 0.000 1.036 375 V CB -1.327 30.489 31.823 -0.012 0.000 0.654 375 V HN 0.605 nan 8.190 nan 0.000 0.451 376 E N 0.488 120.673 120.200 -0.025 0.000 2.130 376 E HA -0.237 4.105 4.350 -0.012 0.000 0.196 376 E C 2.271 178.868 176.600 -0.006 0.000 0.998 376 E CA 1.849 58.241 56.400 -0.013 0.000 0.806 376 E CB -1.368 28.329 29.700 -0.004 0.000 0.738 376 E HN 0.686 nan 8.360 nan 0.000 0.459 377 G N 0.446 109.218 108.800 -0.047 0.000 2.434 377 G HA2 -0.123 3.829 3.960 -0.012 0.000 0.214 377 G HA3 -0.123 3.829 3.960 -0.012 0.000 0.214 377 G C 1.856 176.803 174.900 0.077 0.000 1.202 377 G CA 1.008 46.132 45.100 0.040 0.000 0.788 377 G HN 0.455 nan 8.290 nan 0.000 0.539 378 L N 0.147 121.356 121.223 -0.023 0.000 2.079 378 L HA -0.090 4.242 4.340 -0.012 0.000 0.210 378 L C 2.883 179.767 176.870 0.023 0.000 1.081 378 L CA 0.720 55.543 54.840 -0.029 0.000 0.752 378 L CB -0.489 41.538 42.059 -0.054 0.000 0.896 378 L HN 0.197 nan 8.230 nan 0.000 0.433 379 I N -0.610 119.976 120.570 0.027 0.000 2.194 379 I HA -0.334 3.829 4.170 -0.012 0.000 0.246 379 I C 2.978 179.133 176.117 0.063 0.000 1.093 379 I CA 1.274 62.594 61.300 0.034 0.000 1.355 379 I CB -0.299 37.714 38.000 0.023 0.000 1.046 379 I HN 0.236 nan 8.210 nan 0.000 0.413 380 R N 0.318 120.880 120.500 0.102 0.000 2.073 380 R HA -0.160 4.173 4.340 -0.012 0.000 0.234 380 R C 2.330 178.746 176.300 0.194 0.000 1.134 380 R CA 1.689 57.868 56.100 0.132 0.000 0.952 380 R CB -0.408 29.980 30.300 0.146 0.000 0.850 380 R HN 0.211 nan 8.270 nan 0.000 0.433 381 V N 1.415 121.488 119.914 0.265 0.000 2.332 381 V HA -0.295 3.818 4.120 -0.012 0.000 0.248 381 V C 2.845 179.007 176.094 0.113 0.000 1.055 381 V CA 2.131 64.567 62.300 0.227 0.000 1.038 381 V CB -0.855 31.004 31.823 0.060 0.000 0.651 381 V HN 0.509 nan 8.190 nan 0.000 0.450 382 I N 0.683 121.292 120.570 0.065 0.000 2.399 382 I HA -0.233 3.929 4.170 -0.012 0.000 0.254 382 I C 2.653 178.798 176.117 0.048 0.000 1.146 382 I CA 2.664 63.986 61.300 0.037 0.000 1.412 382 I CB -1.533 36.478 38.000 0.020 0.000 1.076 382 I HN 0.612 nan 8.210 nan 0.000 0.432 383 S N 0.214 115.953 115.700 0.065 0.000 2.406 383 S HA 0.147 4.610 4.470 -0.012 0.000 0.228 383 S C 1.873 176.521 174.600 0.079 0.000 1.020 383 S CA 1.537 59.773 58.200 0.060 0.000 0.965 383 S CB -0.751 62.480 63.200 0.052 0.000 0.798 383 S HN 1.700 nan 8.310 nan 0.000 0.488 384 I N 0.404 121.049 120.570 0.125 0.000 3.976 384 I HA 0.563 4.726 4.170 -0.012 0.000 0.337 384 I C 1.891 178.084 176.117 0.126 0.000 1.359 384 I CA -0.193 61.212 61.300 0.175 0.000 1.098 384 I CB -1.272 36.945 38.000 0.362 0.000 1.027 384 I HN 0.401 nan 8.210 nan 0.000 0.394 385 L N 0.796 122.063 121.223 0.074 0.000 2.010 385 L HA -0.369 3.964 4.340 -0.012 0.000 0.219 385 L C 2.880 179.765 176.870 0.024 0.000 1.077 385 L CA 2.854 57.713 54.840 0.032 0.000 0.773 385 L CB -0.737 41.332 42.059 0.015 0.000 0.892 385 L HN 0.674 nan 8.230 nan 0.000 0.436 386 D N -0.721 119.700 120.400 0.036 0.000 2.120 386 D HA -0.283 4.349 4.640 -0.012 0.000 0.191 386 D C 2.068 178.388 176.300 0.034 0.000 0.994 386 D CA 2.317 56.334 54.000 0.029 0.000 0.838 386 D CB -0.906 39.913 40.800 0.033 0.000 0.976 386 D HN 0.567 nan 8.370 nan 0.000 0.447 387 E N -0.362 119.880 120.200 0.070 0.000 2.118 387 E HA -0.012 4.331 4.350 -0.012 0.000 0.195 387 E C 2.458 179.069 176.600 0.019 0.000 0.992 387 E CA 1.508 57.964 56.400 0.093 0.000 0.804 387 E CB -1.113 28.711 29.700 0.207 0.000 0.741 387 E HN 0.551 nan 8.360 nan 0.000 0.458 388 V N 1.088 120.984 119.914 -0.030 0.000 2.237 388 V HA -0.269 3.844 4.120 -0.012 0.000 0.245 388 V C 2.683 178.711 176.094 -0.110 0.000 1.046 388 V CA 2.026 64.231 62.300 -0.158 0.000 1.007 388 V CB -0.569 31.180 31.823 -0.124 0.000 0.638 388 V HN 0.640 nan 8.190 nan 0.000 0.445 389 I N 0.724 121.256 120.570 -0.064 0.000 2.163 389 I HA -0.286 3.877 4.170 -0.012 0.000 0.243 389 I C 2.767 178.860 176.117 -0.041 0.000 1.085 389 I CA 1.686 62.954 61.300 -0.053 0.000 1.347 389 I CB -0.891 37.087 38.000 -0.035 0.000 1.044 389 I HN 0.314 nan 8.210 nan 0.000 0.408 390 A N 1.329 124.135 122.820 -0.024 0.000 1.917 390 A HA -0.256 4.056 4.320 -0.012 0.000 0.219 390 A C 2.427 180.000 177.584 -0.017 0.000 1.182 390 A CA 2.078 54.109 52.037 -0.011 0.000 0.633 390 A CB -0.993 18.012 19.000 0.008 0.000 0.819 390 A HN 0.539 nan 8.150 nan 0.000 0.448 391 L N -0.147 121.056 121.223 -0.034 0.000 1.989 391 L HA -0.187 4.146 4.340 -0.012 0.000 0.211 391 L C 2.260 179.102 176.870 -0.045 0.000 1.071 391 L CA 1.961 56.776 54.840 -0.042 0.000 0.749 391 L CB -0.328 41.675 42.059 -0.092 0.000 0.890 391 L HN 0.401 nan 8.230 nan 0.000 0.431 392 I N -0.008 120.524 120.570 -0.063 0.000 2.208 392 I HA -0.261 3.902 4.170 -0.012 0.000 0.245 392 I C 2.775 178.869 176.117 -0.038 0.000 1.097 392 I CA 1.370 62.635 61.300 -0.058 0.000 1.363 392 I CB -1.356 36.602 38.000 -0.069 0.000 1.051 392 I HN 0.440 nan 8.210 nan 0.000 0.413 393 R N 1.508 121.989 120.500 -0.031 0.000 2.066 393 R HA -0.037 4.295 4.340 -0.012 0.000 0.232 393 R C 2.138 178.429 176.300 -0.015 0.000 1.131 393 R CA 1.449 57.536 56.100 -0.021 0.000 0.955 393 R CB -0.764 29.526 30.300 -0.016 0.000 0.851 393 R HN 0.354 nan 8.270 nan 0.000 0.432 394 A N 1.289 124.102 122.820 -0.012 0.000 2.264 394 A HA 0.022 4.335 4.320 -0.012 0.000 0.207 394 A C 0.470 178.050 177.584 -0.007 0.000 1.196 394 A CA 0.375 52.409 52.037 -0.006 0.000 0.778 394 A CB -0.135 18.865 19.000 -0.000 0.000 0.779 394 A HN 0.115 nan 8.150 nan 0.000 0.483 395 S N -2.160 113.532 115.700 -0.014 0.000 2.608 395 S HA 0.547 5.010 4.470 -0.012 0.000 0.291 395 S C 1.336 175.929 174.600 -0.012 0.000 1.146 395 S CA 0.127 58.319 58.200 -0.013 0.000 1.043 395 S CB 1.638 64.826 63.200 -0.021 0.000 1.037 395 S HN 0.644 nan 8.310 nan 0.000 0.520 396 E N 1.493 121.688 120.200 -0.009 0.000 2.030 396 E HA 0.122 4.464 4.350 -0.012 0.000 0.189 396 E C 0.794 177.388 176.600 -0.010 0.000 0.974 396 E CA 1.137 57.533 56.400 -0.007 0.000 0.807 396 E CB -1.133 28.565 29.700 -0.004 0.000 0.771 396 E HN 0.874 nan 8.360 nan 0.000 0.451 397 N N -0.897 117.796 118.700 -0.011 0.000 2.402 397 N HA 0.539 5.271 4.740 -0.012 0.000 0.294 397 N C 1.272 176.771 175.510 -0.017 0.000 1.203 397 N CA 0.557 53.599 53.050 -0.012 0.000 0.838 397 N CB 0.930 39.412 38.487 -0.009 0.000 1.306 397 N HN 0.642 nan 8.380 nan 0.000 0.510 398 K N -0.217 120.171 120.400 -0.019 0.000 2.020 398 K HA 0.089 4.401 4.320 -0.012 0.000 0.212 398 K C 2.563 179.149 176.600 -0.024 0.000 1.050 398 K CA 2.515 58.787 56.287 -0.025 0.000 0.929 398 K CB -1.439 31.046 32.500 -0.025 0.000 0.714 398 K HN 1.370 nan 8.250 nan 0.000 0.443 399 A N 1.366 124.175 122.820 -0.017 0.000 1.883 399 A HA -0.074 4.239 4.320 -0.012 0.000 0.217 399 A C 2.463 180.040 177.584 -0.011 0.000 1.186 399 A CA 2.605 54.635 52.037 -0.013 0.000 0.624 399 A CB -1.467 17.528 19.000 -0.008 0.000 0.822 399 A HN 0.771 nan 8.150 nan 0.000 0.444 400 D N -0.445 119.950 120.400 -0.009 0.000 2.123 400 D HA 0.052 4.684 4.640 -0.012 0.000 0.196 400 D C 2.253 178.546 176.300 -0.011 0.000 0.992 400 D CA 2.647 56.643 54.000 -0.007 0.000 0.833 400 D CB -0.835 39.962 40.800 -0.006 0.000 0.954 400 D HN 0.802 nan 8.370 nan 0.000 0.455 401 A N 0.742 123.550 122.820 -0.021 0.000 1.859 401 A HA -0.222 4.091 4.320 -0.012 0.000 0.217 401 A C 2.220 179.783 177.584 -0.036 0.000 1.198 401 A CA 2.389 54.407 52.037 -0.033 0.000 0.629 401 A CB -0.570 18.404 19.000 -0.043 0.000 0.830 401 A HN 0.502 nan 8.150 nan 0.000 0.446 402 K N -0.871 119.509 120.400 -0.033 0.000 2.009 402 K HA -0.157 4.156 4.320 -0.012 0.000 0.210 402 K C 2.407 179.006 176.600 -0.002 0.000 1.049 402 K CA 1.935 58.204 56.287 -0.029 0.000 0.929 402 K CB -0.473 32.012 32.500 -0.025 0.000 0.714 402 K HN 0.622 nan 8.250 nan 0.000 0.440 403 E N 0.924 121.126 120.200 0.004 0.000 2.160 403 E HA -0.272 4.071 4.350 -0.012 0.000 0.195 403 E C 1.775 178.392 176.600 0.028 0.000 0.991 403 E CA 1.924 58.335 56.400 0.019 0.000 0.810 403 E CB -1.717 27.991 29.700 0.014 0.000 0.742 403 E HN 0.650 nan 8.360 nan 0.000 0.466 404 N N 0.257 118.968 118.700 0.018 0.000 2.142 404 N HA 0.069 4.802 4.740 -0.012 0.000 0.186 404 N C 2.247 177.784 175.510 0.045 0.000 1.023 404 N CA 1.495 54.561 53.050 0.026 0.000 0.852 404 N CB -0.454 38.038 38.487 0.008 0.000 0.998 404 N HN 0.376 nan 8.380 nan 0.000 0.424 405 L N 0.555 121.796 121.223 0.030 0.000 2.056 405 L HA 0.002 4.334 4.340 -0.012 0.000 0.207 405 L C 3.293 180.278 176.870 0.192 0.000 1.078 405 L CA 2.141 57.029 54.840 0.079 0.000 0.749 405 L CB -0.676 41.411 42.059 0.047 0.000 0.901 405 L HN 0.559 nan 8.230 nan 0.000 0.433 406 K N 0.330 120.815 120.400 0.143 0.000 2.032 406 K HA -0.073 4.239 4.320 -0.012 0.000 0.209 406 K C 2.295 178.963 176.600 0.113 0.000 1.048 406 K CA 2.194 58.566 56.287 0.142 0.000 0.927 406 K CB -1.896 30.662 32.500 0.097 0.000 0.712 406 K HN 0.294 nan 8.250 nan 0.000 0.441 407 V N 0.645 120.613 119.914 0.091 0.000 2.237 407 V HA -0.052 4.060 4.120 -0.012 0.000 0.245 407 V C 2.857 179.009 176.094 0.097 0.000 1.046 407 V CA 3.811 66.156 62.300 0.076 0.000 1.007 407 V CB -1.418 30.440 31.823 0.059 0.000 0.638 407 V HN 0.709 nan 8.190 nan 0.000 0.445 408 S N -1.099 114.693 115.700 0.153 0.000 2.343 408 S HA -0.152 4.310 4.470 -0.012 0.000 0.212 408 S C 1.826 176.584 174.600 0.264 0.000 1.033 408 S CA 1.633 59.973 58.200 0.233 0.000 1.004 408 S CB -0.735 62.685 63.200 0.367 0.000 0.977 408 S HN 0.703 nan 8.310 nan 0.000 0.427 409 Y N 2.069 122.360 120.300 -0.014 0.000 2.496 409 Y HA 0.329 4.871 4.550 -0.013 0.000 0.313 409 Y C 1.412 177.158 175.900 -0.256 0.000 1.184 409 Y CA -0.052 57.959 58.100 -0.148 0.000 1.275 409 Y CB -1.059 37.295 38.460 -0.176 0.000 1.103 409 Y HN 0.569 nan 8.280 nan 0.000 0.513 410 D N 0.779 121.201 120.400 0.036 0.000 2.781 410 D HA -0.256 4.376 4.640 -0.012 0.000 0.221 410 D C -0.082 176.202 176.300 -0.025 0.000 1.224 410 D CA 0.564 54.569 54.000 0.008 0.000 0.625 410 D CB -2.080 38.705 40.800 -0.024 0.000 0.987 410 D HN 0.273 nan 8.370 nan 0.000 0.402 411 F N -0.019 119.976 119.950 0.074 0.000 2.399 411 F HA 0.541 5.060 4.527 -0.013 0.000 0.313 411 F C 1.947 177.774 175.800 0.044 0.000 1.202 411 F CA 0.342 58.367 58.000 0.042 0.000 1.192 411 F CB 1.274 40.282 39.000 0.014 0.000 1.256 411 F HN 0.400 nan 8.300 nan 0.000 0.558 412 T N -1.827 112.910 114.554 0.304 0.000 2.865 412 T HA 0.223 4.566 4.350 -0.012 0.000 0.302 412 T C 0.981 175.770 174.700 0.149 0.000 1.078 412 T CA -0.143 62.086 62.100 0.215 0.000 0.942 412 T CB 0.889 69.948 68.868 0.317 0.000 1.387 412 T HN 0.569 nan 8.240 nan 0.000 0.557 413 E N 0.732 121.001 120.200 0.115 0.000 2.021 413 E HA -0.133 4.209 4.350 -0.012 0.000 0.189 413 E C 2.110 178.736 176.600 0.043 0.000 0.980 413 E CA 1.628 58.067 56.400 0.064 0.000 0.803 413 E CB -0.483 29.246 29.700 0.048 0.000 0.766 413 E HN 0.732 nan 8.360 nan 0.000 0.449 414 E N 1.001 121.240 120.200 0.065 0.000 2.110 414 E HA -0.252 4.091 4.350 -0.012 0.000 0.193 414 E C 2.152 178.752 176.600 -0.001 0.000 0.988 414 E CA 1.294 57.718 56.400 0.041 0.000 0.804 414 E CB -0.700 29.045 29.700 0.075 0.000 0.745 414 E HN 0.488 nan 8.360 nan 0.000 0.458 415 Q N 0.776 120.579 119.800 0.005 0.000 2.061 415 Q HA -0.125 4.207 4.340 -0.012 0.000 0.204 415 Q C 2.303 178.179 176.000 -0.207 0.000 0.984 415 Q CA 2.077 57.814 55.803 -0.110 0.000 0.846 415 Q CB -0.307 28.398 28.738 -0.056 0.000 0.902 415 Q HN 0.439 nan 8.270 nan 0.000 0.421 416 A N 1.141 123.876 122.820 -0.142 0.000 1.851 416 A HA -0.287 4.025 4.320 -0.012 0.000 0.216 416 A C 2.193 179.691 177.584 -0.143 0.000 1.195 416 A CA 2.322 54.256 52.037 -0.171 0.000 0.622 416 A CB -1.377 17.583 19.000 -0.067 0.000 0.831 416 A HN 0.523 nan 8.150 nan 0.000 0.444 417 E N -0.397 119.751 120.200 -0.086 0.000 2.070 417 E HA -0.103 4.239 4.350 -0.012 0.000 0.197 417 E C 2.342 178.884 176.600 -0.097 0.000 1.004 417 E CA 2.554 58.909 56.400 -0.074 0.000 0.805 417 E CB -1.316 28.358 29.700 -0.044 0.000 0.744 417 E HN 1.122 nan 8.360 nan 0.000 0.451 418 A N 0.560 123.315 122.820 -0.108 0.000 1.883 418 A HA -0.024 4.288 4.320 -0.012 0.000 0.217 418 A C 2.549 180.039 177.584 -0.156 0.000 1.186 418 A CA 1.754 53.721 52.037 -0.118 0.000 0.624 418 A CB -0.477 18.456 19.000 -0.111 0.000 0.822 418 A HN 0.570 nan 8.150 nan 0.000 0.444 419 I N -0.646 119.793 120.570 -0.219 0.000 2.142 419 I HA -0.197 3.966 4.170 -0.012 0.000 0.240 419 I C 2.310 178.315 176.117 -0.186 0.000 1.078 419 I CA 1.169 62.322 61.300 -0.246 0.000 1.343 419 I CB -0.683 37.086 38.000 -0.385 0.000 1.046 419 I HN 0.126 nan 8.210 nan 0.000 0.405 420 V N 1.317 121.130 119.914 -0.168 0.000 2.332 420 V HA -0.270 3.843 4.120 -0.012 0.000 0.248 420 V C 2.685 178.718 176.094 -0.102 0.000 1.055 420 V CA 2.646 64.871 62.300 -0.125 0.000 1.038 420 V CB -1.150 30.611 31.823 -0.104 0.000 0.651 420 V HN 0.662 nan 8.190 nan 0.000 0.450 421 T N -2.188 112.308 114.554 -0.096 0.000 3.055 421 T HA 0.111 4.454 4.350 -0.012 0.000 0.265 421 T C 0.752 175.394 174.700 -0.096 0.000 1.111 421 T CA -0.051 62.000 62.100 -0.081 0.000 1.118 421 T CB -0.587 68.242 68.868 -0.066 0.000 0.909 421 T HN 0.261 nan 8.240 nan 0.000 0.501 422 L N 2.579 123.731 121.223 -0.119 0.000 2.653 422 L HA -0.047 4.285 4.340 -0.012 0.000 0.288 422 L C 1.148 177.922 176.870 -0.160 0.000 1.243 422 L CA 0.102 54.853 54.840 -0.149 0.000 0.906 422 L CB 0.080 42.046 42.059 -0.156 0.000 1.154 422 L HN 0.425 nan 8.230 nan 0.000 0.498 423 Q N 2.958 122.626 119.800 -0.220 0.000 2.335 423 Q HA 0.141 4.473 4.340 -0.012 0.000 0.180 423 Q C 0.997 176.855 176.000 -0.237 0.000 1.101 423 Q CA -0.546 55.130 55.803 -0.212 0.000 1.165 423 Q CB 0.586 29.176 28.738 -0.248 0.000 1.220 423 Q HN 0.605 nan 8.270 nan 0.000 0.626 424 L N -0.734 120.390 121.223 -0.165 0.000 2.221 424 L HA -0.070 4.262 4.340 -0.012 0.000 0.202 424 L C 2.370 179.190 176.870 -0.083 0.000 1.074 424 L CA 0.444 55.230 54.840 -0.091 0.000 0.795 424 L CB -0.197 41.859 42.059 -0.006 0.000 0.960 424 L HN 0.700 nan 8.230 nan 0.000 0.458 425 Y N -1.184 119.106 120.300 -0.016 0.000 2.569 425 Y HA -0.077 4.465 4.550 -0.012 0.000 0.293 425 Y C 2.286 178.178 175.900 -0.014 0.000 1.144 425 Y CA 0.256 58.348 58.100 -0.013 0.000 1.321 425 Y CB -0.690 37.763 38.460 -0.011 0.000 0.982 425 Y HN -0.061 nan 8.280 nan 0.000 0.558 426 R N 1.226 121.410 120.500 -0.526 0.000 2.152 426 R HA -0.052 4.281 4.340 -0.012 0.000 0.232 426 R C 2.007 178.234 176.300 -0.122 0.000 1.117 426 R CA 1.004 56.905 56.100 -0.332 0.000 0.981 426 R CB -0.779 29.291 30.300 -0.384 0.000 0.870 426 R HN 0.526 nan 8.270 nan 0.000 0.451 427 L N -0.264 120.904 121.223 -0.093 0.000 2.275 427 L HA -0.097 4.236 4.340 -0.012 0.000 0.215 427 L C 2.140 179.009 176.870 -0.003 0.000 1.119 427 L CA 1.044 55.859 54.840 -0.042 0.000 0.790 427 L CB -0.642 41.396 42.059 -0.036 0.000 0.919 427 L HN 0.137 nan 8.230 nan 0.000 0.443 428 T N -0.082 114.489 114.554 0.028 0.000 2.929 428 T HA -0.146 4.196 4.350 -0.012 0.000 0.271 428 T C 1.044 175.767 174.700 0.039 0.000 1.085 428 T CA 0.981 63.112 62.100 0.052 0.000 1.125 428 T CB -0.286 68.644 68.868 0.102 0.000 0.874 428 T HN 0.180 nan 8.240 nan 0.000 0.494 429 N N 1.495 120.212 118.700 0.029 0.000 3.044 429 N HA 0.272 5.005 4.740 -0.012 0.000 0.254 429 N C -0.623 174.889 175.510 0.003 0.000 1.253 429 N CA -0.083 52.979 53.050 0.021 0.000 0.944 429 N CB 0.280 38.785 38.487 0.030 0.000 1.217 429 N HN 0.223 nan 8.380 nan 0.000 0.498 430 T N 0.418 114.974 114.554 0.004 0.000 2.832 430 T HA 0.397 4.740 4.350 -0.012 0.000 0.313 430 T C -0.585 174.118 174.700 0.006 0.000 1.035 430 T CA -0.519 61.581 62.100 0.001 0.000 0.950 430 T CB 0.017 68.886 68.868 0.002 0.000 0.984 430 T HN 0.322 nan 8.240 nan 0.000 0.486 431 D N 3.121 123.524 120.400 0.005 0.000 2.826 431 D HA 0.180 4.812 4.640 -0.012 0.000 0.239 431 D C 1.037 177.340 176.300 0.006 0.000 1.329 431 D CA -0.391 53.613 54.000 0.007 0.000 0.854 431 D CB 0.356 41.160 40.800 0.008 0.000 1.494 431 D HN 0.136 nan 8.370 nan 0.000 0.540 432 V N 1.342 121.260 119.914 0.008 0.000 2.613 432 V HA -0.264 3.848 4.120 -0.012 0.000 0.259 432 V C 2.296 178.394 176.094 0.007 0.000 1.099 432 V CA 1.716 64.021 62.300 0.008 0.000 1.115 432 V CB -0.380 31.450 31.823 0.011 0.000 0.686 432 V HN 0.519 nan 8.190 nan 0.000 0.481 433 V N -0.094 119.824 119.914 0.006 0.000 2.255 433 V HA -0.256 3.857 4.120 -0.012 0.000 0.247 433 V C 2.361 178.458 176.094 0.005 0.000 1.051 433 V CA 2.259 64.562 62.300 0.006 0.000 1.018 433 V CB -0.600 31.227 31.823 0.006 0.000 0.641 433 V HN 0.487 nan 8.190 nan 0.000 0.445 434 V N -0.110 119.807 119.914 0.005 0.000 2.287 434 V HA -0.271 3.841 4.120 -0.012 0.000 0.248 434 V C 2.340 178.436 176.094 0.004 0.000 1.053 434 V CA 1.976 64.279 62.300 0.005 0.000 1.027 434 V CB -0.917 30.910 31.823 0.006 0.000 0.646 434 V HN 0.427 nan 8.190 nan 0.000 0.447 435 L N 0.145 121.370 121.223 0.002 0.000 2.042 435 L HA -0.264 4.069 4.340 -0.012 0.000 0.210 435 L C 3.232 180.103 176.870 0.002 0.000 1.076 435 L CA 2.277 57.117 54.840 -0.000 0.000 0.749 435 L CB -1.378 40.680 42.059 -0.002 0.000 0.893 435 L HN 0.537 nan 8.230 nan 0.000 0.432 436 Q N 0.574 120.376 119.800 0.004 0.000 2.135 436 Q HA -0.275 4.057 4.340 -0.012 0.000 0.204 436 Q C 1.973 177.975 176.000 0.004 0.000 0.981 436 Q CA 2.011 57.817 55.803 0.004 0.000 0.856 436 Q CB -0.834 27.907 28.738 0.005 0.000 0.902 436 Q HN 0.605 nan 8.270 nan 0.000 0.425 437 E N -0.275 119.927 120.200 0.004 0.000 2.038 437 E HA -0.135 4.208 4.350 -0.012 0.000 0.195 437 E C 2.540 179.142 176.600 0.003 0.000 1.000 437 E CA 1.824 58.227 56.400 0.004 0.000 0.803 437 E CB -0.055 29.648 29.700 0.005 0.000 0.750 437 E HN 0.807 nan 8.360 nan 0.000 0.448 438 E N 1.226 121.427 120.200 0.003 0.000 2.077 438 E HA -0.274 4.068 4.350 -0.012 0.000 0.193 438 E C 1.767 178.368 176.600 0.002 0.000 0.989 438 E CA 1.543 57.944 56.400 0.002 0.000 0.800 438 E CB -0.770 28.930 29.700 0.000 0.000 0.746 438 E HN 0.433 nan 8.360 nan 0.000 0.452 439 E N -0.164 120.037 120.200 0.003 0.000 2.058 439 E HA -0.143 4.200 4.350 -0.012 0.000 0.194 439 E C 2.417 179.019 176.600 0.004 0.000 0.997 439 E CA 1.168 57.571 56.400 0.004 0.000 0.801 439 E CB -0.300 29.404 29.700 0.005 0.000 0.746 439 E HN 0.492 nan 8.360 nan 0.000 0.450 440 A N 1.430 124.252 122.820 0.004 0.000 1.865 440 A HA -0.258 4.054 4.320 -0.012 0.000 0.217 440 A C 2.110 179.696 177.584 0.003 0.000 1.191 440 A CA 1.767 53.806 52.037 0.003 0.000 0.623 440 A CB -0.711 18.291 19.000 0.003 0.000 0.826 440 A HN 0.394 nan 8.150 nan 0.000 0.444 441 E N -0.287 119.914 120.200 0.002 0.000 2.070 441 E HA -0.202 4.141 4.350 -0.012 0.000 0.197 441 E C 2.074 178.674 176.600 0.001 0.000 1.004 441 E CA 1.462 57.864 56.400 0.002 0.000 0.805 441 E CB -0.249 29.452 29.700 0.002 0.000 0.744 441 E HN 0.645 nan 8.360 nan 0.000 0.451 442 L N -0.162 121.061 121.223 0.000 0.000 1.994 442 L HA -0.206 4.127 4.340 -0.012 0.000 0.208 442 L C 2.849 179.718 176.870 -0.002 0.000 1.071 442 L CA 1.331 56.169 54.840 -0.002 0.000 0.745 442 L CB -0.546 41.512 42.059 -0.001 0.000 0.892 442 L HN 0.098 nan 8.230 nan 0.000 0.431 443 R N 0.144 120.644 120.500 0.001 0.000 2.091 443 R HA -0.206 4.126 4.340 -0.012 0.000 0.238 443 R C 2.616 178.916 176.300 -0.001 0.000 1.136 443 R CA 2.098 58.199 56.100 0.001 0.000 0.959 443 R CB -0.418 29.884 30.300 0.003 0.000 0.856 443 R HN 0.488 nan 8.270 nan 0.000 0.437 444 E N 0.591 120.791 120.200 -0.000 0.000 2.085 444 E HA -0.242 4.101 4.350 -0.012 0.000 0.194 444 E C 2.114 178.713 176.600 -0.002 0.000 0.994 444 E CA 2.065 58.464 56.400 -0.001 0.000 0.801 444 E CB -0.941 28.759 29.700 0.000 0.000 0.743 444 E HN 0.621 nan 8.360 nan 0.000 0.453 445 K N 0.633 121.032 120.400 -0.003 0.000 2.026 445 K HA 0.043 4.355 4.320 -0.012 0.000 0.208 445 K C 2.348 178.944 176.600 -0.007 0.000 1.048 445 K CA 1.433 57.717 56.287 -0.004 0.000 0.929 445 K CB -0.869 31.629 32.500 -0.004 0.000 0.713 445 K HN 0.541 nan 8.250 nan 0.000 0.439 446 I N 0.677 121.242 120.570 -0.009 0.000 2.127 446 I HA -0.269 3.894 4.170 -0.012 0.000 0.241 446 I C 3.032 179.143 176.117 -0.010 0.000 1.075 446 I CA 1.385 62.678 61.300 -0.012 0.000 1.334 446 I CB -0.407 37.586 38.000 -0.011 0.000 1.040 446 I HN 0.426 nan 8.210 nan 0.000 0.405 447 A N 0.314 123.129 122.820 -0.007 0.000 1.933 447 A HA -0.257 4.055 4.320 -0.012 0.000 0.218 447 A C 2.635 180.215 177.584 -0.007 0.000 1.175 447 A CA 2.105 54.138 52.037 -0.007 0.000 0.628 447 A CB -0.756 18.242 19.000 -0.005 0.000 0.814 447 A HN 0.406 nan 8.150 nan 0.000 0.444 448 M N -0.008 119.588 119.600 -0.006 0.000 2.065 448 M HA -0.093 4.380 4.480 -0.012 0.000 0.259 448 M C 2.221 178.515 176.300 -0.010 0.000 1.069 448 M CA 2.218 57.514 55.300 -0.007 0.000 1.110 448 M CB -1.660 30.937 32.600 -0.005 0.000 1.328 448 M HN 0.531 nan 8.290 nan 0.000 0.405 449 L N 0.572 121.788 121.223 -0.011 0.000 2.017 449 L HA -0.094 4.238 4.340 -0.012 0.000 0.208 449 L C 3.109 179.969 176.870 -0.016 0.000 1.073 449 L CA 1.735 56.566 54.840 -0.014 0.000 0.745 449 L CB -1.347 40.705 42.059 -0.012 0.000 0.894 449 L HN 0.611 nan 8.230 nan 0.000 0.432 450 A N 0.033 122.845 122.820 -0.015 0.000 1.948 450 A HA -0.247 4.066 4.320 -0.012 0.000 0.220 450 A C 2.506 180.081 177.584 -0.015 0.000 1.177 450 A CA 1.931 53.959 52.037 -0.015 0.000 0.636 450 A CB -0.703 18.290 19.000 -0.013 0.000 0.815 450 A HN 0.459 nan 8.150 nan 0.000 0.449 451 A N 0.555 123.367 122.820 -0.013 0.000 1.834 451 A HA -0.161 4.151 4.320 -0.012 0.000 0.216 451 A C 2.078 179.651 177.584 -0.018 0.000 1.203 451 A CA 1.694 53.724 52.037 -0.013 0.000 0.621 451 A CB -0.913 18.081 19.000 -0.010 0.000 0.841 451 A HN 0.564 nan 8.150 nan 0.000 0.446 452 I N -0.375 120.181 120.570 -0.024 0.000 2.143 452 I HA -0.345 3.818 4.170 -0.012 0.000 0.245 452 I C 2.422 178.511 176.117 -0.048 0.000 1.068 452 I CA 1.828 63.104 61.300 -0.039 0.000 1.326 452 I CB -0.658 37.316 38.000 -0.045 0.000 1.028 452 I HN 0.330 nan 8.210 nan 0.000 0.412 453 I N 0.738 121.285 120.570 -0.039 0.000 2.151 453 I HA -0.218 3.944 4.170 -0.012 0.000 0.243 453 I C 1.820 177.917 176.117 -0.034 0.000 1.080 453 I CA 1.857 63.134 61.300 -0.039 0.000 1.339 453 I CB -0.385 37.598 38.000 -0.028 0.000 1.039 453 I HN 0.329 nan 8.210 nan 0.000 0.409 454 G N -0.745 108.041 108.800 -0.023 0.000 4.547 454 G HA2 0.375 4.327 3.960 -0.012 0.000 0.301 454 G HA3 0.375 4.327 3.960 -0.012 0.000 0.301 454 G C -0.148 174.747 174.900 -0.008 0.000 1.240 454 G CA 0.491 45.582 45.100 -0.015 0.000 0.970 454 G HN 0.384 nan 8.290 nan 0.000 0.574 455 D N -0.124 120.271 120.400 -0.008 0.000 2.692 455 D HA 0.340 4.972 4.640 -0.012 0.000 0.290 455 D C 1.095 177.410 176.300 0.025 0.000 1.455 455 D CA 0.255 54.257 54.000 0.004 0.000 0.796 455 D CB -0.221 40.579 40.800 -0.001 0.000 1.131 455 D HN 0.179 nan 8.370 nan 0.000 0.467 456 E N 0.369 120.591 120.200 0.038 0.000 2.532 456 E HA -0.376 3.967 4.350 -0.012 0.000 0.249 456 E C 2.002 178.738 176.600 0.227 0.000 1.129 456 E CA 2.407 58.870 56.400 0.106 0.000 1.173 456 E CB 0.007 29.801 29.700 0.157 0.000 1.007 456 E HN 0.387 nan 8.360 nan 0.000 0.460 457 R N -0.951 119.644 120.500 0.159 0.000 2.090 457 R HA 0.009 4.342 4.340 -0.012 0.000 0.228 457 R C 2.436 178.803 176.300 0.112 0.000 1.110 457 R CA 2.284 58.481 56.100 0.161 0.000 0.973 457 R CB -1.362 28.970 30.300 0.053 0.000 0.869 457 R HN 0.513 nan 8.270 nan 0.000 0.440 458 T N 0.588 115.173 114.554 0.052 0.000 2.759 458 T HA -0.183 4.160 4.350 -0.012 0.000 0.269 458 T C 1.682 176.382 174.700 0.000 0.000 1.042 458 T CA 1.849 63.962 62.100 0.021 0.000 1.140 458 T CB -0.282 68.588 68.868 0.004 0.000 0.864 458 T HN 0.089 nan 8.240 nan 0.000 0.455 459 M N -0.322 119.259 119.600 -0.031 0.000 2.067 459 M HA -0.057 4.416 4.480 -0.012 0.000 0.260 459 M C 2.125 178.329 176.300 -0.160 0.000 1.069 459 M CA 1.767 56.984 55.300 -0.138 0.000 1.117 459 M CB -0.741 31.706 32.600 -0.255 0.000 1.334 459 M HN 0.514 nan 8.290 nan 0.000 0.407 460 Y N 1.085 121.363 120.300 -0.037 0.000 2.207 460 Y HA -0.243 4.304 4.550 -0.005 0.000 0.287 460 Y C 2.292 178.174 175.900 -0.030 0.000 1.156 460 Y CA 1.751 59.828 58.100 -0.038 0.000 1.182 460 Y CB -0.940 37.494 38.460 -0.045 0.000 0.979 460 Y HN 0.410 nan 8.280 nan 0.000 0.521 461 N N 0.187 118.956 118.700 0.115 0.000 2.043 461 N HA -0.207 4.526 4.740 -0.012 0.000 0.193 461 N C 2.034 177.564 175.510 0.034 0.000 1.037 461 N CA 1.163 54.249 53.050 0.059 0.000 0.851 461 N CB -0.906 37.605 38.487 0.039 0.000 1.027 461 N HN 0.328 nan 8.380 nan 0.000 0.422 462 L N 0.481 121.710 121.223 0.009 0.000 2.043 462 L HA -0.191 4.141 4.340 -0.012 0.000 0.212 462 L C 2.355 179.224 176.870 -0.001 0.000 1.075 462 L CA 1.144 55.982 54.840 -0.004 0.000 0.752 462 L CB -0.155 41.887 42.059 -0.028 0.000 0.891 462 L HN 0.248 nan 8.230 nan 0.000 0.432 463 M N -0.243 119.349 119.600 -0.014 0.000 2.065 463 M HA -0.312 4.160 4.480 -0.012 0.000 0.259 463 M C 2.698 179.026 176.300 0.047 0.000 1.069 463 M CA 2.864 58.165 55.300 0.002 0.000 1.110 463 M CB -0.290 32.304 32.600 -0.010 0.000 1.328 463 M HN 0.259 nan 8.290 nan 0.000 0.405 464 K N 0.592 121.027 120.400 0.059 0.000 2.032 464 K HA -0.189 4.124 4.320 -0.012 0.000 0.209 464 K C 2.042 178.675 176.600 0.055 0.000 1.048 464 K CA 2.581 58.904 56.287 0.060 0.000 0.927 464 K CB -1.802 30.728 32.500 0.050 0.000 0.712 464 K HN 0.604 nan 8.250 nan 0.000 0.441 465 K N 1.529 121.956 120.400 0.045 0.000 1.978 465 K HA -0.203 4.109 4.320 -0.012 0.000 0.214 465 K C 2.235 178.870 176.600 0.060 0.000 1.049 465 K CA 1.970 58.284 56.287 0.045 0.000 0.939 465 K CB -1.018 31.502 32.500 0.034 0.000 0.721 465 K HN 0.797 nan 8.250 nan 0.000 0.441 466 E N 0.355 120.591 120.200 0.060 0.000 2.097 466 E HA -0.161 4.182 4.350 -0.012 0.000 0.196 466 E C 2.240 178.912 176.600 0.120 0.000 1.000 466 E CA 1.310 57.761 56.400 0.084 0.000 0.804 466 E CB -0.332 29.408 29.700 0.066 0.000 0.740 466 E HN 0.450 nan 8.360 nan 0.000 0.454 467 L N 0.636 121.928 121.223 0.114 0.000 2.012 467 L HA -0.215 4.118 4.340 -0.012 0.000 0.210 467 L C 2.702 179.638 176.870 0.109 0.000 1.073 467 L CA 1.236 56.156 54.840 0.133 0.000 0.748 467 L CB -0.280 41.855 42.059 0.126 0.000 0.891 467 L HN 0.114 nan 8.230 nan 0.000 0.431 468 R N -0.187 120.363 120.500 0.083 0.000 2.081 468 R HA -0.187 4.145 4.340 -0.012 0.000 0.235 468 R C 2.414 178.756 176.300 0.070 0.000 1.131 468 R CA 1.693 57.833 56.100 0.067 0.000 0.960 468 R CB -0.674 29.658 30.300 0.054 0.000 0.856 468 R HN 0.494 nan 8.270 nan 0.000 0.436 469 E N 0.832 121.082 120.200 0.083 0.000 2.085 469 E HA -0.129 4.214 4.350 -0.012 0.000 0.194 469 E C 2.097 178.767 176.600 0.118 0.000 0.994 469 E CA 1.633 58.087 56.400 0.091 0.000 0.801 469 E CB -0.857 28.905 29.700 0.104 0.000 0.743 469 E HN 0.154 nan 8.360 nan 0.000 0.453 470 V N 0.884 120.900 119.914 0.170 0.000 2.358 470 V HA -0.163 3.949 4.120 -0.012 0.000 0.246 470 V C 3.069 179.239 176.094 0.127 0.000 1.047 470 V CA 2.700 65.121 62.300 0.202 0.000 1.035 470 V CB -0.666 31.298 31.823 0.236 0.000 0.658 470 V HN 0.782 nan 8.190 nan 0.000 0.452 471 K N 0.381 120.830 120.400 0.082 0.000 2.026 471 K HA -0.244 4.068 4.320 -0.012 0.000 0.208 471 K C 2.339 178.948 176.600 0.015 0.000 1.048 471 K CA 2.389 58.703 56.287 0.045 0.000 0.929 471 K CB -1.240 31.287 32.500 0.044 0.000 0.713 471 K HN 0.592 nan 8.250 nan 0.000 0.439 472 K N 1.107 121.511 120.400 0.008 0.000 2.032 472 K HA -0.147 4.166 4.320 -0.012 0.000 0.209 472 K C 2.449 178.991 176.600 -0.097 0.000 1.048 472 K CA 2.274 58.544 56.287 -0.028 0.000 0.927 472 K CB -1.098 31.393 32.500 -0.016 0.000 0.712 472 K HN 0.454 nan 8.250 nan 0.000 0.441 473 K N -0.746 119.563 120.400 -0.152 0.000 1.973 473 K HA -0.015 4.298 4.320 -0.012 0.000 0.212 473 K C 2.010 178.288 176.600 -0.537 0.000 1.047 473 K CA 1.895 57.931 56.287 -0.418 0.000 0.937 473 K CB -0.680 31.442 32.500 -0.631 0.000 0.721 473 K HN 0.609 nan 8.250 nan 0.000 0.440 474 F N 0.444 120.255 119.950 -0.232 0.000 2.765 474 F HA 0.448 4.968 4.527 -0.013 0.000 0.302 474 F C 0.975 176.662 175.800 -0.188 0.000 1.111 474 F CA -0.083 57.761 58.000 -0.260 0.000 1.359 474 F CB -0.219 38.532 39.000 -0.414 0.000 1.097 474 F HN 0.137 nan 8.300 nan 0.000 0.577 475 A N 0.672 123.484 122.820 -0.015 0.000 2.462 475 A HA 0.530 4.843 4.320 -0.012 0.000 0.243 475 A C 0.381 177.952 177.584 -0.022 0.000 1.076 475 A CA 0.180 52.208 52.037 -0.014 0.000 0.773 475 A CB -0.145 18.849 19.000 -0.011 0.000 1.010 475 A HN 0.240 nan 8.150 nan 0.000 0.493 476 T N 1.163 115.707 114.554 -0.015 0.000 2.900 476 T HA 0.637 4.980 4.350 -0.012 0.000 0.303 476 T C -2.928 171.766 174.700 -0.009 0.000 1.142 476 T CA -1.365 60.727 62.100 -0.014 0.000 1.007 476 T CB 1.108 69.969 68.868 -0.011 0.000 1.156 476 T HN 0.443 nan 8.240 nan 0.000 0.490 477 P HA 0.159 nan 4.420 nan 0.000 0.270 477 P C 0.030 177.327 177.300 -0.005 0.000 1.221 477 P CA -0.423 62.675 63.100 -0.004 0.000 0.788 477 P CB 0.468 32.167 31.700 -0.001 0.000 0.904 478 R N 0.132 120.629 120.500 -0.006 0.000 2.594 478 R HA 0.308 4.640 4.340 -0.012 0.000 0.272 478 R C 1.120 177.417 176.300 -0.004 0.000 1.074 478 R CA -0.053 56.041 56.100 -0.011 0.000 1.105 478 R CB 0.067 30.359 30.300 -0.013 0.000 1.008 478 R HN 0.364 nan 8.270 nan 0.000 0.472 479 L N 0.718 121.937 121.223 -0.007 0.000 2.467 479 L HA 0.333 4.666 4.340 -0.012 0.000 0.213 479 L C 1.258 178.140 176.870 0.021 0.000 1.053 479 L CA 1.400 56.247 54.840 0.013 0.000 0.847 479 L CB -1.166 40.907 42.059 0.023 0.000 1.075 479 L HN 0.778 nan 8.230 nan 0.000 0.479 480 S N 0.195 115.897 115.700 0.003 0.000 2.541 480 S HA 0.640 5.103 4.470 -0.012 0.000 0.283 480 S C 0.480 175.079 174.600 -0.001 0.000 1.196 480 S CA 0.021 58.230 58.200 0.016 0.000 1.062 480 S CB 0.382 63.579 63.200 -0.006 0.000 1.009 480 S HN 1.199 nan 8.310 nan 0.000 0.502 481 S N 1.776 117.485 115.700 0.015 0.000 2.621 481 S HA 0.852 5.315 4.470 -0.012 0.000 0.302 481 S C -0.732 173.868 174.600 0.001 0.000 1.093 481 S CA -0.713 57.490 58.200 0.005 0.000 1.017 481 S CB 0.628 63.835 63.200 0.012 0.000 1.077 481 S HN 0.607 nan 8.310 nan 0.000 0.517 482 L N 1.254 122.472 121.223 -0.008 0.000 2.325 482 L HA 0.841 5.174 4.340 -0.012 0.000 0.281 482 L C 0.401 177.263 176.870 -0.014 0.000 1.004 482 L CA -0.466 54.366 54.840 -0.014 0.000 0.823 482 L CB 1.027 43.072 42.059 -0.023 0.000 1.236 482 L HN 1.005 nan 8.230 nan 0.000 0.415 483 E N 0.000 120.191 120.200 -0.015 0.000 2.725 483 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 483 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 483 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440