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 1byr_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPSVQVGYSP EGSARVLVLS AIDSAKTSIR MMAYSFTAPD IMKALVAAKK DATA SEQUENCE RGVDVKIVID ERGNTGRASI AAMNYIANSG IPLRTDSNFP IQHDKVIIVD DATA SEQUENCE NVTVETGSFN FTKAAETKNS ENAVVIWNMP KLAESFLEHW QDRWNQGRDY DATA SEQUENCE RS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.030 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 P HA 0.300 nan 4.420 nan 0.000 0.271 3 P C -0.619 176.728 177.300 0.078 0.000 1.216 3 P CA 0.232 63.377 63.100 0.074 0.000 0.776 3 P CB 1.482 33.218 31.700 0.059 0.000 0.881 4 S N 0.773 116.553 115.700 0.133 0.000 2.596 4 S HA 0.677 5.151 4.470 0.005 0.000 0.270 4 S C -1.098 173.627 174.600 0.209 0.000 1.155 4 S CA -0.734 57.544 58.200 0.130 0.000 0.827 4 S CB 1.274 64.522 63.200 0.081 0.000 1.130 4 S HN 0.186 nan 8.310 nan 0.000 0.467 5 V N 1.169 121.178 119.914 0.157 0.000 2.709 5 V HA 0.599 4.722 4.120 0.005 0.000 0.308 5 V C -0.724 175.444 176.094 0.124 0.000 1.062 5 V CA -0.514 61.866 62.300 0.133 0.000 0.901 5 V CB 1.711 33.566 31.823 0.054 0.000 1.003 5 V HN 0.953 nan 8.190 nan 0.000 0.425 6 Q N 1.729 121.600 119.800 0.118 0.000 2.387 6 Q HA 0.860 5.203 4.340 0.005 0.000 0.273 6 Q C -1.598 174.375 176.000 -0.044 0.000 1.089 6 Q CA -0.684 55.163 55.803 0.072 0.000 0.824 6 Q CB 2.910 31.755 28.738 0.178 0.000 1.367 6 Q HN 0.603 nan 8.270 nan 0.000 0.443 7 V N 0.002 119.848 119.914 -0.114 0.000 3.007 7 V HA 0.891 5.014 4.120 0.005 0.000 0.311 7 V C -0.252 175.579 176.094 -0.438 0.000 1.120 7 V CA -0.761 61.373 62.300 -0.277 0.000 0.980 7 V CB 2.152 33.800 31.823 -0.291 0.000 1.033 7 V HN 0.879 nan 8.190 nan 0.000 0.429 8 G N 0.932 109.363 108.800 -0.616 0.000 2.660 8 G HA2 0.762 4.725 3.960 0.005 0.000 0.294 8 G HA3 0.762 4.725 3.960 0.005 0.000 0.294 8 G C -2.282 172.187 174.900 -0.719 0.000 1.369 8 G CA -0.470 44.283 45.100 -0.578 0.000 0.912 8 G HN 0.428 nan 8.290 nan 0.000 0.479 9 Y N -0.459 119.835 120.300 -0.010 0.000 2.576 9 Y HA 0.756 5.309 4.550 0.005 0.000 0.346 9 Y C 0.433 176.362 175.900 0.048 0.000 1.018 9 Y CA -0.969 57.143 58.100 0.021 0.000 1.050 9 Y CB 2.526 40.999 38.460 0.022 0.000 1.280 9 Y HN 0.502 nan 8.280 nan 0.000 0.474 10 S N 2.217 118.071 115.700 0.257 0.000 2.566 10 S HA 0.373 4.847 4.470 0.005 0.000 0.298 10 S C -2.369 172.316 174.600 0.141 0.000 1.083 10 S CA -1.406 56.909 58.200 0.191 0.000 0.978 10 S CB 1.950 65.284 63.200 0.224 0.000 1.073 10 S HN 0.492 nan 8.310 nan 0.000 0.491 11 P HA 0.137 nan 4.420 nan 0.000 0.255 11 P C 0.334 177.685 177.300 0.085 0.000 1.301 11 P CA 0.255 63.407 63.100 0.086 0.000 0.817 11 P CB 0.216 31.949 31.700 0.055 0.000 1.259 12 E N 0.767 121.029 120.200 0.102 0.000 2.097 12 E HA -0.092 4.261 4.350 0.005 0.000 0.196 12 E C 1.831 178.478 176.600 0.079 0.000 1.000 12 E CA 2.450 58.906 56.400 0.093 0.000 0.804 12 E CB -0.754 29.026 29.700 0.133 0.000 0.740 12 E HN 0.395 nan 8.360 nan 0.000 0.454 13 G N -1.358 107.494 108.800 0.086 0.000 2.316 13 G HA2 -0.293 3.670 3.960 0.005 0.000 0.203 13 G HA3 -0.293 3.670 3.960 0.005 0.000 0.203 13 G C 1.265 176.186 174.900 0.035 0.000 0.999 13 G CA 0.665 45.803 45.100 0.064 0.000 0.649 13 G HN 0.377 nan 8.290 nan 0.000 0.489 14 S N 0.938 116.654 115.700 0.026 0.000 2.423 14 S HA 0.364 4.837 4.470 0.005 0.000 0.231 14 S C 2.530 177.063 174.600 -0.111 0.000 1.014 14 S CA 1.642 59.824 58.200 -0.031 0.000 0.965 14 S CB -0.278 62.905 63.200 -0.028 0.000 0.785 14 S HN 1.669 nan 8.310 nan 0.000 0.495 15 A N 2.979 125.724 122.820 -0.125 0.000 1.855 15 A HA -0.042 4.281 4.320 0.005 0.000 0.215 15 A C 2.324 179.655 177.584 -0.422 0.000 1.191 15 A CA 1.435 53.294 52.037 -0.296 0.000 0.613 15 A CB -0.815 18.051 19.000 -0.224 0.000 0.829 15 A HN 0.539 nan 8.150 nan 0.000 0.442 16 R N -0.096 120.282 120.500 -0.203 0.000 2.094 16 R HA -0.138 4.205 4.340 0.005 0.000 0.239 16 R C 1.930 178.178 176.300 -0.087 0.000 1.137 16 R CA 2.194 58.242 56.100 -0.086 0.000 0.943 16 R CB -0.642 29.741 30.300 0.138 0.000 0.850 16 R HN 0.286 nan 8.270 nan 0.000 0.433 17 V N 1.671 121.552 119.914 -0.055 0.000 2.332 17 V HA -0.249 3.874 4.120 0.005 0.000 0.248 17 V C 2.400 178.462 176.094 -0.052 0.000 1.055 17 V CA 1.626 63.906 62.300 -0.034 0.000 1.038 17 V CB -0.589 31.224 31.823 -0.017 0.000 0.651 17 V HN 0.363 nan 8.190 nan 0.000 0.450 18 L N -0.029 121.132 121.223 -0.102 0.000 2.046 18 L HA -0.088 4.255 4.340 0.005 0.000 0.208 18 L C 2.359 179.161 176.870 -0.112 0.000 1.077 18 L CA 1.822 56.606 54.840 -0.093 0.000 0.747 18 L CB -0.579 41.390 42.059 -0.149 0.000 0.896 18 L HN 0.130 nan 8.230 nan 0.000 0.432 19 V N -0.324 119.470 119.914 -0.200 0.000 2.343 19 V HA -0.303 3.820 4.120 0.005 0.000 0.247 19 V C 2.600 178.665 176.094 -0.048 0.000 1.051 19 V CA 1.986 64.195 62.300 -0.151 0.000 1.036 19 V CB -0.568 31.124 31.823 -0.219 0.000 0.654 19 V HN 0.436 nan 8.190 nan 0.000 0.451 20 L N -0.352 120.856 121.223 -0.024 0.000 2.083 20 L HA -0.122 4.221 4.340 0.005 0.000 0.209 20 L C 2.088 178.969 176.870 0.019 0.000 1.083 20 L CA 0.466 55.312 54.840 0.010 0.000 0.752 20 L CB -0.257 41.814 42.059 0.019 0.000 0.899 20 L HN -0.218 nan 8.230 nan 0.000 0.433 21 S N 0.286 116.003 115.700 0.029 0.000 2.382 21 S HA -0.046 4.427 4.470 0.005 0.000 0.228 21 S C 2.083 176.767 174.600 0.140 0.000 1.027 21 S CA -0.024 58.227 58.200 0.086 0.000 0.991 21 S CB 0.142 63.413 63.200 0.119 0.000 0.823 21 S HN 0.068 nan 8.310 nan 0.000 0.469 22 A N 1.282 124.135 122.820 0.056 0.000 1.898 22 A HA -0.038 4.285 4.320 0.005 0.000 0.216 22 A C 1.796 179.372 177.584 -0.015 0.000 1.181 22 A CA 0.558 52.574 52.037 -0.035 0.000 0.620 22 A CB -0.375 18.482 19.000 -0.239 0.000 0.819 22 A HN -0.025 nan 8.150 nan 0.000 0.442 23 I N 0.121 120.677 120.570 -0.023 0.000 2.252 23 I HA -0.215 3.958 4.170 0.005 0.000 0.245 23 I C 2.041 178.162 176.117 0.006 0.000 1.102 23 I CA 0.016 61.301 61.300 -0.025 0.000 1.385 23 I CB -0.301 37.682 38.000 -0.028 0.000 1.064 23 I HN -0.106 nan 8.210 nan 0.000 0.414 24 D N 0.350 120.766 120.400 0.028 0.000 2.263 24 D HA -0.096 4.547 4.640 0.005 0.000 0.208 24 D C 1.957 178.286 176.300 0.047 0.000 0.971 24 D CA 1.167 55.187 54.000 0.033 0.000 0.867 24 D CB -0.124 40.697 40.800 0.035 0.000 0.929 24 D HN 0.402 nan 8.370 nan 0.000 0.492 25 S N -0.071 115.681 115.700 0.088 0.000 2.496 25 S HA 0.068 4.541 4.470 0.005 0.000 0.224 25 S C 0.805 175.454 174.600 0.082 0.000 0.996 25 S CA -0.566 57.704 58.200 0.117 0.000 0.927 25 S CB 0.269 63.643 63.200 0.290 0.000 0.774 25 S HN -0.227 nan 8.310 nan 0.000 0.524 26 A N 2.739 125.585 122.820 0.045 0.000 2.522 26 A HA 0.165 4.488 4.320 0.005 0.000 0.256 26 A C 1.246 178.830 177.584 -0.000 0.000 1.086 26 A CA -0.410 51.633 52.037 0.009 0.000 0.763 26 A CB 0.394 19.377 19.000 -0.029 0.000 1.024 26 A HN 0.208 nan 8.150 nan 0.000 0.502 27 K N 2.162 122.561 120.400 -0.003 0.000 2.370 27 K HA 0.069 4.392 4.320 0.005 0.000 0.194 27 K C 1.255 177.841 176.600 -0.023 0.000 1.070 27 K CA 0.992 57.273 56.287 -0.010 0.000 0.998 27 K CB 0.149 32.646 32.500 -0.005 0.000 0.911 27 K HN 0.650 nan 8.250 nan 0.000 0.533 28 T N -1.636 112.898 114.554 -0.034 0.000 3.177 28 T HA 0.184 4.537 4.350 0.005 0.000 0.262 28 T C 0.665 175.321 174.700 -0.073 0.000 0.959 28 T CA -0.420 61.652 62.100 -0.048 0.000 0.996 28 T CB 0.120 68.961 68.868 -0.044 0.000 1.185 28 T HN -0.141 nan 8.240 nan 0.000 0.486 29 S N -0.321 115.325 115.700 -0.091 0.000 2.579 29 S HA 0.485 4.959 4.470 0.005 0.000 0.272 29 S C -1.680 172.822 174.600 -0.163 0.000 1.141 29 S CA -0.499 57.618 58.200 -0.139 0.000 0.843 29 S CB 1.358 64.454 63.200 -0.174 0.000 1.122 29 S HN -0.138 nan 8.310 nan 0.000 0.468 30 I N 1.224 121.666 120.570 -0.214 0.000 2.586 30 I HA 0.459 4.632 4.170 0.005 0.000 0.288 30 I C -1.087 174.815 176.117 -0.358 0.000 1.147 30 I CA -0.642 60.519 61.300 -0.231 0.000 1.047 30 I CB 2.127 40.033 38.000 -0.156 0.000 1.244 30 I HN 0.492 nan 8.210 nan 0.000 0.429 31 R N 6.856 127.075 120.500 -0.468 0.000 2.371 31 R HA 0.553 4.896 4.340 0.005 0.000 0.312 31 R C -0.968 175.082 176.300 -0.417 0.000 0.980 31 R CA -0.508 55.077 56.100 -0.858 0.000 0.867 31 R CB 2.127 31.580 30.300 -1.411 0.000 1.163 31 R HN 0.666 nan 8.270 nan 0.000 0.492 32 M N 3.487 123.067 119.600 -0.033 0.000 2.436 32 M HA 0.554 5.037 4.480 0.005 0.000 0.331 32 M C -1.074 175.459 176.300 0.389 0.000 1.135 32 M CA -0.408 54.979 55.300 0.145 0.000 0.987 32 M CB 1.634 34.234 32.600 0.000 0.000 1.687 32 M HN 0.432 nan 8.290 nan 0.000 0.445 33 M N 3.710 123.506 119.600 0.325 0.000 2.326 33 M HA 0.761 5.244 4.480 0.005 0.000 0.306 33 M C -1.117 175.371 176.300 0.314 0.000 1.054 33 M CA -0.656 54.808 55.300 0.274 0.000 0.922 33 M CB 2.213 34.978 32.600 0.276 0.000 1.632 33 M HN 0.766 nan 8.290 nan 0.000 0.436 34 A N 1.630 124.598 122.820 0.247 0.000 2.572 34 A HA 0.712 5.035 4.320 0.005 0.000 0.295 34 A C -1.671 176.090 177.584 0.295 0.000 1.072 34 A CA -0.534 51.740 52.037 0.394 0.000 0.691 34 A CB 1.378 20.709 19.000 0.551 0.000 1.291 34 A HN 0.843 nan 8.150 nan 0.000 0.404 35 Y N 1.756 122.135 120.300 0.132 0.000 2.984 35 Y HA 0.433 4.984 4.550 0.002 0.000 0.193 35 Y C 1.011 176.986 175.900 0.124 0.000 0.897 35 Y CA -0.172 57.970 58.100 0.071 0.000 1.183 35 Y CB -0.434 38.017 38.460 -0.015 0.000 1.064 35 Y HN 0.541 nan 8.280 nan 0.000 0.462 36 S N 2.098 117.552 115.700 -0.409 0.000 2.546 36 S HA 0.071 4.544 4.470 0.005 0.000 0.290 36 S C -0.927 173.722 174.600 0.080 0.000 1.262 36 S CA 0.002 58.022 58.200 -0.300 0.000 1.083 36 S CB -0.930 62.042 63.200 -0.380 0.000 0.859 36 S HN 0.351 nan 8.310 nan 0.000 0.495 37 F N 4.326 124.246 119.950 -0.051 0.000 2.363 37 F HA 0.401 4.930 4.527 0.003 0.000 0.366 37 F C 0.997 176.799 175.800 0.004 0.000 1.083 37 F CA -0.571 57.454 58.000 0.041 0.000 1.176 37 F CB 0.582 39.605 39.000 0.037 0.000 1.432 37 F HN 0.668 nan 8.300 nan 0.000 0.482 38 T N 0.766 115.220 114.554 -0.167 0.000 3.029 38 T HA 0.413 4.766 4.350 0.005 0.000 0.256 38 T C 0.798 175.385 174.700 -0.188 0.000 0.914 38 T CA 0.438 62.430 62.100 -0.179 0.000 0.880 38 T CB -0.304 68.503 68.868 -0.101 0.000 1.246 38 T HN 0.473 nan 8.240 nan 0.000 0.523 39 A N 3.663 126.388 122.820 -0.160 0.000 2.526 39 A HA 0.462 4.785 4.320 0.005 0.000 0.267 39 A C -1.004 176.506 177.584 -0.123 0.000 1.095 39 A CA -0.865 51.110 52.037 -0.104 0.000 0.775 39 A CB -0.121 18.866 19.000 -0.022 0.000 1.036 39 A HN 0.271 nan 8.150 nan 0.000 0.510 40 P HA -0.232 nan 4.420 nan 0.000 0.216 40 P C 1.213 178.457 177.300 -0.092 0.000 1.153 40 P CA 1.644 64.660 63.100 -0.139 0.000 0.858 40 P CB 0.051 31.669 31.700 -0.137 0.000 0.789 41 D N -0.417 119.957 120.400 -0.043 0.000 2.123 41 D HA -0.173 4.470 4.640 0.005 0.000 0.196 41 D C 1.756 178.065 176.300 0.016 0.000 0.992 41 D CA 1.301 55.299 54.000 -0.004 0.000 0.833 41 D CB -0.813 40.002 40.800 0.025 0.000 0.954 41 D HN 0.084 nan 8.370 nan 0.000 0.455 42 I N 0.841 121.420 120.570 0.015 0.000 2.252 42 I HA -0.194 3.979 4.170 0.005 0.000 0.245 42 I C 2.577 178.684 176.117 -0.017 0.000 1.102 42 I CA 0.784 62.092 61.300 0.013 0.000 1.385 42 I CB -0.791 37.223 38.000 0.024 0.000 1.064 42 I HN 0.044 nan 8.210 nan 0.000 0.414 43 M N 0.676 120.251 119.600 -0.042 0.000 2.117 43 M HA -0.174 4.309 4.480 0.005 0.000 0.262 43 M C 2.171 178.617 176.300 0.244 0.000 1.065 43 M CA 1.545 56.893 55.300 0.080 0.000 1.114 43 M CB -1.372 31.297 32.600 0.114 0.000 1.361 43 M HN 0.197 nan 8.290 nan 0.000 0.408 44 K N 0.233 120.738 120.400 0.175 0.000 2.057 44 K HA -0.070 4.253 4.320 0.005 0.000 0.207 44 K C 2.139 178.812 176.600 0.122 0.000 1.049 44 K CA 1.502 57.905 56.287 0.192 0.000 0.931 44 K CB -0.260 32.282 32.500 0.070 0.000 0.714 44 K HN 0.325 nan 8.250 nan 0.000 0.440 45 A N 0.915 123.777 122.820 0.071 0.000 1.898 45 A HA -0.119 4.204 4.320 0.005 0.000 0.216 45 A C 2.244 179.848 177.584 0.033 0.000 1.181 45 A CA 1.287 53.349 52.037 0.043 0.000 0.620 45 A CB -0.451 18.566 19.000 0.028 0.000 0.819 45 A HN -0.048 nan 8.150 nan 0.000 0.442 46 L N -0.149 121.096 121.223 0.036 0.000 2.046 46 L HA -0.161 4.182 4.340 0.005 0.000 0.208 46 L C 2.504 179.382 176.870 0.013 0.000 1.077 46 L CA 0.583 55.436 54.840 0.022 0.000 0.747 46 L CB -0.449 41.638 42.059 0.046 0.000 0.896 46 L HN 0.091 nan 8.230 nan 0.000 0.432 47 V N -2.670 117.255 119.914 0.019 0.000 2.626 47 V HA -0.108 4.015 4.120 0.005 0.000 0.252 47 V C 2.464 178.555 176.094 -0.004 0.000 1.067 47 V CA 1.469 63.750 62.300 -0.032 0.000 1.081 47 V CB -0.931 30.819 31.823 -0.122 0.000 0.686 47 V HN 0.291 nan 8.190 nan 0.000 0.468 48 A N 0.573 123.408 122.820 0.025 0.000 1.969 48 A HA 0.189 4.512 4.320 0.005 0.000 0.218 48 A C 2.480 180.067 177.584 0.005 0.000 1.169 48 A CA 1.962 54.011 52.037 0.020 0.000 0.635 48 A CB -0.900 18.117 19.000 0.029 0.000 0.810 48 A HN 0.953 nan 8.150 nan 0.000 0.445 49 A N 0.227 123.047 122.820 -0.000 0.000 1.873 49 A HA -0.133 4.190 4.320 0.005 0.000 0.215 49 A C 2.066 179.640 177.584 -0.018 0.000 1.186 49 A CA 2.236 54.266 52.037 -0.011 0.000 0.616 49 A CB -0.454 18.534 19.000 -0.019 0.000 0.823 49 A HN 0.466 nan 8.150 nan 0.000 0.442 50 K N 0.382 120.769 120.400 -0.021 0.000 2.032 50 K HA -0.160 4.163 4.320 0.005 0.000 0.209 50 K C 1.886 178.474 176.600 -0.020 0.000 1.048 50 K CA 2.129 58.401 56.287 -0.026 0.000 0.927 50 K CB -0.287 32.195 32.500 -0.030 0.000 0.712 50 K HN 0.453 nan 8.250 nan 0.000 0.441 51 K N -0.074 120.317 120.400 -0.016 0.000 2.152 51 K HA -0.098 4.226 4.320 0.005 0.000 0.206 51 K C 2.105 178.700 176.600 -0.008 0.000 1.048 51 K CA 1.252 57.533 56.287 -0.010 0.000 0.933 51 K CB -0.091 32.407 32.500 -0.004 0.000 0.721 51 K HN 0.145 nan 8.250 nan 0.000 0.447 52 R N -0.531 119.964 120.500 -0.009 0.000 2.316 52 R HA -0.048 4.295 4.340 0.005 0.000 0.202 52 R C 1.074 177.366 176.300 -0.013 0.000 1.029 52 R CA 0.808 56.903 56.100 -0.009 0.000 1.018 52 R CB 0.247 30.542 30.300 -0.008 0.000 0.888 52 R HN 0.481 nan 8.270 nan 0.000 0.471 53 G N 0.185 108.975 108.800 -0.017 0.000 2.179 53 G HA2 -0.228 3.735 3.960 0.005 0.000 0.220 53 G HA3 -0.228 3.735 3.960 0.005 0.000 0.220 53 G C 0.188 175.071 174.900 -0.028 0.000 0.990 53 G CA -0.102 44.986 45.100 -0.020 0.000 0.646 53 G HN 0.123 nan 8.290 nan 0.000 0.517 54 V N 1.757 121.652 119.914 -0.032 0.000 2.655 54 V HA 0.325 4.448 4.120 0.005 0.000 0.300 54 V C 0.723 176.783 176.094 -0.058 0.000 1.044 54 V CA 0.385 62.658 62.300 -0.045 0.000 1.095 54 V CB 1.540 33.335 31.823 -0.046 0.000 0.952 54 V HN 0.392 nan 8.190 nan 0.000 0.485 55 D N 6.667 127.021 120.400 -0.077 0.000 2.402 55 D HA 0.061 4.704 4.640 0.005 0.000 0.235 55 D C -0.034 176.187 176.300 -0.133 0.000 1.226 55 D CA -0.144 53.798 54.000 -0.096 0.000 0.918 55 D CB 0.426 41.162 40.800 -0.108 0.000 1.043 55 D HN 0.044 nan 8.370 nan 0.000 0.506 56 V N 4.488 124.338 119.914 -0.106 0.000 2.394 56 V HA 0.408 4.531 4.120 0.005 0.000 0.282 56 V C 0.557 176.586 176.094 -0.108 0.000 1.031 56 V CA -1.004 61.228 62.300 -0.113 0.000 0.881 56 V CB 1.185 32.973 31.823 -0.058 0.000 0.982 56 V HN -0.011 nan 8.190 nan 0.000 0.451 57 K N 5.426 125.725 120.400 -0.168 0.000 2.468 57 K HA 0.741 5.064 4.320 0.005 0.000 0.252 57 K C -1.467 175.198 176.600 0.109 0.000 0.932 57 K CA -0.630 55.587 56.287 -0.116 0.000 0.794 57 K CB 2.806 35.061 32.500 -0.408 0.000 1.241 57 K HN 0.524 nan 8.250 nan 0.000 0.428 58 I N 2.224 122.964 120.570 0.283 0.000 2.582 58 I HA 0.368 4.541 4.170 0.005 0.000 0.292 58 I C -0.630 175.706 176.117 0.365 0.000 1.066 58 I CA -1.373 60.107 61.300 0.301 0.000 1.053 58 I CB 2.153 40.175 38.000 0.037 0.000 1.241 58 I HN 0.245 nan 8.210 nan 0.000 0.421 59 V N 5.149 125.213 119.914 0.250 0.000 2.483 59 V HA 0.716 4.839 4.120 0.005 0.000 0.297 59 V C -0.367 175.699 176.094 -0.046 0.000 1.027 59 V CA -0.566 61.778 62.300 0.073 0.000 0.855 59 V CB 1.481 33.263 31.823 -0.068 0.000 0.995 59 V HN 0.708 nan 8.190 nan 0.000 0.424 60 I N 0.039 120.544 120.570 -0.109 0.000 2.957 60 I HA 0.747 4.920 4.170 0.005 0.000 0.310 60 I C -0.367 175.743 176.117 -0.012 0.000 1.063 60 I CA -0.711 60.533 61.300 -0.093 0.000 1.033 60 I CB 2.163 40.009 38.000 -0.257 0.000 1.230 60 I HN 0.646 nan 8.210 nan 0.000 0.447 61 D N 2.403 122.852 120.400 0.082 0.000 2.455 61 D HA 0.001 4.645 4.640 0.005 0.000 0.241 61 D C 0.827 177.180 176.300 0.087 0.000 1.138 61 D CA 0.397 54.482 54.000 0.142 0.000 0.877 61 D CB 1.218 42.222 40.800 0.340 0.000 1.187 61 D HN 0.744 nan 8.370 nan 0.000 0.451 62 E N 2.751 122.996 120.200 0.075 0.000 2.021 62 E HA -0.120 4.234 4.350 0.005 0.000 0.189 62 E C 1.733 178.366 176.600 0.056 0.000 0.980 62 E CA 0.411 56.837 56.400 0.043 0.000 0.803 62 E CB 0.219 29.938 29.700 0.032 0.000 0.766 62 E HN 0.460 nan 8.360 nan 0.000 0.449 63 R N -0.357 120.193 120.500 0.084 0.000 2.127 63 R HA -0.083 4.260 4.340 0.005 0.000 0.238 63 R C 2.130 178.481 176.300 0.085 0.000 1.134 63 R CA 1.112 57.262 56.100 0.082 0.000 0.975 63 R CB -0.271 30.086 30.300 0.095 0.000 0.865 63 R HN 0.173 nan 8.270 nan 0.000 0.447 64 G N 0.007 108.880 108.800 0.122 0.000 3.088 64 G HA2 -0.051 3.912 3.960 0.005 0.000 0.212 64 G HA3 -0.051 3.912 3.960 0.005 0.000 0.212 64 G C 0.367 175.219 174.900 -0.080 0.000 1.173 64 G CA -0.183 44.932 45.100 0.026 0.000 0.779 64 G HN 0.159 nan 8.290 nan 0.000 0.540 65 N N 0.595 119.282 118.700 -0.022 0.000 2.644 65 N HA 0.083 4.826 4.740 0.005 0.000 0.313 65 N C 1.031 176.528 175.510 -0.022 0.000 1.863 65 N CA 0.155 53.187 53.050 -0.030 0.000 0.918 65 N CB 1.179 39.654 38.487 -0.019 0.000 1.320 65 N HN 0.262 nan 8.380 nan 0.000 0.490 66 T N -3.939 110.608 114.554 -0.010 0.000 3.044 66 T HA 0.237 4.590 4.350 0.005 0.000 0.260 66 T C 0.985 175.686 174.700 0.003 0.000 1.019 66 T CA -0.446 61.656 62.100 0.004 0.000 0.921 66 T CB 0.585 69.462 68.868 0.016 0.000 1.053 66 T HN 0.074 nan 8.240 nan 0.000 0.533 67 G N 1.207 110.001 108.800 -0.010 0.000 2.572 67 G HA2 0.395 4.358 3.960 0.005 0.000 0.261 67 G HA3 0.395 4.358 3.960 0.005 0.000 0.261 67 G C 0.746 175.643 174.900 -0.005 0.000 1.197 67 G CA -0.722 44.372 45.100 -0.010 0.000 0.870 67 G HN 0.249 nan 8.290 nan 0.000 0.548 68 R N 0.968 121.466 120.500 -0.003 0.000 2.096 68 R HA -0.142 4.201 4.340 0.005 0.000 0.240 68 R C 2.751 179.049 176.300 -0.004 0.000 1.139 68 R CA 2.497 58.599 56.100 0.002 0.000 0.952 68 R CB -0.699 29.601 30.300 0.000 0.000 0.854 68 R HN 0.548 nan 8.270 nan 0.000 0.436 69 A N -0.730 122.079 122.820 -0.018 0.000 1.933 69 A HA -0.127 4.196 4.320 0.005 0.000 0.218 69 A C 2.253 179.821 177.584 -0.026 0.000 1.175 69 A CA 1.919 53.938 52.037 -0.031 0.000 0.628 69 A CB -0.699 18.273 19.000 -0.047 0.000 0.814 69 A HN 0.437 nan 8.150 nan 0.000 0.444 70 S N -0.198 115.492 115.700 -0.017 0.000 2.356 70 S HA -0.125 4.348 4.470 0.005 0.000 0.223 70 S C 1.812 176.419 174.600 0.012 0.000 1.032 70 S CA 1.519 59.723 58.200 0.007 0.000 1.005 70 S CB -0.478 62.721 63.200 -0.002 0.000 0.867 70 S HN 0.548 nan 8.310 nan 0.000 0.449 71 I N 1.635 122.209 120.570 0.006 0.000 2.226 71 I HA -0.238 3.936 4.170 0.005 0.000 0.245 71 I C 2.655 178.812 176.117 0.066 0.000 1.100 71 I CA 1.086 62.401 61.300 0.025 0.000 1.374 71 I CB -0.471 37.563 38.000 0.057 0.000 1.057 71 I HN 0.264 nan 8.210 nan 0.000 0.413 72 A N 0.696 123.546 122.820 0.049 0.000 1.908 72 A HA -0.210 4.113 4.320 0.005 0.000 0.218 72 A C 2.527 180.166 177.584 0.091 0.000 1.181 72 A CA 2.064 54.136 52.037 0.058 0.000 0.627 72 A CB -0.875 18.129 19.000 0.006 0.000 0.818 72 A HN 0.445 nan 8.150 nan 0.000 0.445 73 A N -0.753 122.100 122.820 0.055 0.000 1.898 73 A HA -0.053 4.270 4.320 0.005 0.000 0.216 73 A C 2.245 179.963 177.584 0.224 0.000 1.181 73 A CA 1.754 53.838 52.037 0.079 0.000 0.620 73 A CB -0.526 18.396 19.000 -0.131 0.000 0.819 73 A HN 0.519 nan 8.150 nan 0.000 0.442 74 M N -0.306 119.404 119.600 0.183 0.000 2.117 74 M HA -0.183 4.300 4.480 0.005 0.000 0.262 74 M C 1.920 178.363 176.300 0.237 0.000 1.065 74 M CA 1.851 57.214 55.300 0.106 0.000 1.114 74 M CB -0.585 31.778 32.600 -0.396 0.000 1.361 74 M HN 0.531 nan 8.290 nan 0.000 0.408 75 N N -0.769 118.096 118.700 0.275 0.000 2.106 75 N HA -0.198 4.545 4.740 0.005 0.000 0.188 75 N C 1.767 177.430 175.510 0.255 0.000 1.029 75 N CA 1.070 54.309 53.050 0.316 0.000 0.848 75 N CB -0.196 38.438 38.487 0.245 0.000 1.007 75 N HN 0.249 nan 8.380 nan 0.000 0.423 76 Y N 2.110 122.478 120.300 0.114 0.000 2.128 76 Y HA -0.192 4.361 4.550 0.005 0.000 0.284 76 Y C 2.039 178.001 175.900 0.103 0.000 1.154 76 Y CA 1.313 59.462 58.100 0.082 0.000 1.149 76 Y CB -0.281 38.205 38.460 0.043 0.000 0.976 76 Y HN 0.037 nan 8.280 nan 0.000 0.505 77 I N 0.177 120.798 120.570 0.086 0.000 2.202 77 I HA -0.267 3.906 4.170 0.005 0.000 0.242 77 I C 2.666 178.809 176.117 0.043 0.000 1.091 77 I CA 1.532 62.851 61.300 0.032 0.000 1.368 77 I CB -1.928 36.221 38.000 0.248 0.000 1.058 77 I HN 0.343 nan 8.210 nan 0.000 0.410 78 A N 1.143 124.049 122.820 0.143 0.000 1.902 78 A HA -0.204 4.119 4.320 0.005 0.000 0.217 78 A C 2.000 179.618 177.584 0.055 0.000 1.181 78 A CA 1.655 53.774 52.037 0.137 0.000 0.623 78 A CB -0.734 18.400 19.000 0.225 0.000 0.818 78 A HN 0.429 nan 8.150 nan 0.000 0.443 79 N N 0.498 119.219 118.700 0.035 0.000 2.348 79 N HA -0.081 4.662 4.740 0.005 0.000 0.185 79 N C 1.362 176.846 175.510 -0.044 0.000 1.019 79 N CA 1.403 54.454 53.050 0.002 0.000 0.880 79 N CB -0.311 38.187 38.487 0.019 0.000 0.965 79 N HN 0.421 nan 8.380 nan 0.000 0.437 80 S N -0.914 114.728 115.700 -0.096 0.000 2.593 80 S HA 0.227 4.700 4.470 0.005 0.000 0.217 80 S C 1.357 175.929 174.600 -0.047 0.000 0.966 80 S CA 0.439 58.574 58.200 -0.109 0.000 0.914 80 S CB 0.348 63.425 63.200 -0.204 0.000 0.776 80 S HN 0.558 nan 8.310 nan 0.000 0.523 81 G N 1.349 110.142 108.800 -0.012 0.000 2.143 81 G HA2 -0.223 3.740 3.960 0.005 0.000 0.249 81 G HA3 -0.223 3.740 3.960 0.005 0.000 0.249 81 G C -0.225 174.691 174.900 0.027 0.000 0.981 81 G CA -0.213 44.894 45.100 0.011 0.000 0.665 81 G HN -0.267 nan 8.290 nan 0.000 0.528 82 I N 2.070 122.659 120.570 0.031 0.000 2.337 82 I HA 0.235 4.408 4.170 0.005 0.000 0.291 82 I C -1.966 174.220 176.117 0.115 0.000 1.046 82 I CA -2.124 59.208 61.300 0.053 0.000 1.324 82 I CB 0.750 38.778 38.000 0.047 0.000 1.409 82 I HN -0.394 nan 8.210 nan 0.000 0.494 83 P HA 0.001 nan 4.420 nan 0.000 0.262 83 P C -1.268 176.264 177.300 0.387 0.000 1.199 83 P CA -0.036 63.232 63.100 0.280 0.000 0.763 83 P CB 0.059 31.947 31.700 0.314 0.000 0.790 84 L N 5.096 126.530 121.223 0.351 0.000 2.401 84 L HA 0.383 4.726 4.340 0.005 0.000 0.266 84 L C -0.918 176.054 176.870 0.171 0.000 0.991 84 L CA -0.148 54.869 54.840 0.295 0.000 0.818 84 L CB 1.830 43.993 42.059 0.174 0.000 1.321 84 L HN -0.194 nan 8.230 nan 0.000 0.413 85 R N 2.023 122.567 120.500 0.073 0.000 2.744 85 R HA 0.508 4.851 4.340 0.005 0.000 0.279 85 R C -0.564 175.674 176.300 -0.105 0.000 0.977 85 R CA -0.561 55.457 56.100 -0.137 0.000 0.906 85 R CB 1.636 31.619 30.300 -0.528 0.000 1.197 85 R HN 0.112 nan 8.270 nan 0.000 0.463 86 T N -1.732 112.768 114.554 -0.090 0.000 2.902 86 T HA 0.367 4.720 4.350 0.005 0.000 0.283 86 T C -0.552 174.106 174.700 -0.071 0.000 1.009 86 T CA -0.808 61.251 62.100 -0.067 0.000 1.051 86 T CB 1.751 70.602 68.868 -0.028 0.000 0.999 86 T HN 0.435 nan 8.240 nan 0.000 0.474 87 D N 0.592 120.974 120.400 -0.030 0.000 2.593 87 D HA 0.395 5.038 4.640 0.005 0.000 0.251 87 D C 0.398 176.732 176.300 0.056 0.000 1.140 87 D CA -0.754 53.246 54.000 -0.001 0.000 0.855 87 D CB 1.769 42.584 40.800 0.025 0.000 1.267 87 D HN 0.555 nan 8.370 nan 0.000 0.532 88 S N 3.354 119.071 115.700 0.029 0.000 2.730 88 S HA 0.088 4.561 4.470 0.005 0.000 0.244 88 S C 0.912 175.508 174.600 -0.007 0.000 1.022 88 S CA -0.577 57.644 58.200 0.035 0.000 1.014 88 S CB 0.224 63.428 63.200 0.008 0.000 0.963 88 S HN 0.069 nan 8.310 nan 0.000 0.540 89 N N 0.745 119.409 118.700 -0.060 0.000 2.571 89 N HA 0.190 4.933 4.740 0.005 0.000 0.189 89 N C -0.268 174.936 175.510 -0.509 0.000 1.154 89 N CA 0.005 52.875 53.050 -0.301 0.000 0.907 89 N CB 0.152 38.375 38.487 -0.440 0.000 0.977 89 N HN 0.518 nan 8.380 nan 0.000 0.449 90 F N -0.533 119.402 119.950 -0.025 0.000 2.551 90 F HA 0.292 4.821 4.527 0.003 0.000 0.316 90 F C -1.502 174.290 175.800 -0.014 0.000 1.089 90 F CA -2.617 55.371 58.000 -0.020 0.000 0.915 90 F CB 0.532 39.520 39.000 -0.019 0.000 1.186 90 F HN -0.717 nan 8.300 nan 0.000 0.456 91 P HA -0.195 nan 4.420 nan 0.000 0.216 91 P C -0.355 176.995 177.300 0.083 0.000 1.154 91 P CA 1.178 64.325 63.100 0.078 0.000 0.865 91 P CB 0.191 31.917 31.700 0.043 0.000 0.789 92 I N -2.006 118.615 120.570 0.084 0.000 2.586 92 I HA 0.182 4.355 4.170 0.005 0.000 0.288 92 I C -0.338 175.788 176.117 0.016 0.000 1.147 92 I CA -0.449 60.861 61.300 0.017 0.000 1.047 92 I CB 2.419 40.317 38.000 -0.169 0.000 1.244 92 I HN -0.479 nan 8.210 nan 0.000 0.429 93 Q N 5.251 125.082 119.800 0.051 0.000 2.553 93 Q HA 0.110 4.453 4.340 0.005 0.000 0.221 93 Q C 0.627 176.632 176.000 0.009 0.000 1.219 93 Q CA -0.032 55.746 55.803 -0.041 0.000 0.955 93 Q CB 0.239 28.980 28.738 0.004 0.000 1.399 93 Q HN 0.650 nan 8.270 nan 0.000 0.551 94 H N 2.409 121.376 119.070 -0.172 0.000 2.551 94 H HA -0.008 4.551 4.556 0.005 0.000 0.266 94 H C -0.663 174.655 175.328 -0.017 0.000 0.977 94 H CA 0.136 56.067 56.048 -0.195 0.000 1.163 94 H CB 0.636 30.250 29.762 -0.246 0.000 1.381 94 H HN 0.619 nan 8.280 nan 0.000 0.581 95 D N 1.292 121.710 120.400 0.030 0.000 2.443 95 D HA 0.012 4.655 4.640 0.005 0.000 0.239 95 D C -0.183 176.190 176.300 0.122 0.000 1.136 95 D CA 0.580 54.641 54.000 0.102 0.000 0.879 95 D CB 0.692 41.622 40.800 0.217 0.000 1.195 95 D HN 0.106 nan 8.370 nan 0.000 0.443 96 K N 1.320 121.794 120.400 0.124 0.000 2.624 96 K HA 0.460 4.783 4.320 0.005 0.000 0.200 96 K C -1.401 175.385 176.600 0.309 0.000 1.036 96 K CA -0.461 55.928 56.287 0.170 0.000 1.029 96 K CB 1.434 33.820 32.500 -0.191 0.000 1.317 96 K HN 0.114 nan 8.250 nan 0.000 0.555 97 V N 3.136 123.301 119.914 0.419 0.000 2.789 97 V HA 0.540 4.663 4.120 0.005 0.000 0.311 97 V C -0.695 175.516 176.094 0.194 0.000 1.073 97 V CA -0.827 61.630 62.300 0.262 0.000 0.921 97 V CB 2.120 34.098 31.823 0.258 0.000 1.009 97 V HN 0.530 nan 8.190 nan 0.000 0.426 98 I N 5.227 125.816 120.570 0.033 0.000 2.468 98 I HA 0.483 4.656 4.170 0.005 0.000 0.284 98 I C -0.918 175.092 176.117 -0.179 0.000 1.038 98 I CA -0.302 60.953 61.300 -0.075 0.000 1.083 98 I CB 1.881 39.821 38.000 -0.101 0.000 1.223 98 I HN 0.432 nan 8.210 nan 0.000 0.443 99 I N 6.990 127.445 120.570 -0.191 0.000 2.312 99 I HA 0.326 4.499 4.170 0.005 0.000 0.290 99 I C -0.321 175.663 176.117 -0.221 0.000 1.008 99 I CA -0.700 60.466 61.300 -0.222 0.000 1.226 99 I CB 1.470 39.354 38.000 -0.193 0.000 1.371 99 I HN 0.177 nan 8.210 nan 0.000 0.468 100 V N 5.431 125.224 119.914 -0.202 0.000 2.398 100 V HA 0.249 4.372 4.120 0.005 0.000 0.286 100 V C -0.009 176.023 176.094 -0.102 0.000 1.026 100 V CA -0.500 61.708 62.300 -0.153 0.000 0.868 100 V CB 1.327 33.062 31.823 -0.146 0.000 0.982 100 V HN 0.807 nan 8.190 nan 0.000 0.443 101 D N 3.526 123.870 120.400 -0.092 0.000 2.811 101 D HA -0.244 4.399 4.640 0.005 0.000 0.231 101 D C 0.964 177.228 176.300 -0.059 0.000 1.157 101 D CA 1.399 55.362 54.000 -0.061 0.000 0.716 101 D CB -1.249 39.542 40.800 -0.014 0.000 1.077 101 D HN 1.020 nan 8.370 nan 0.000 0.428 102 N N -1.885 116.762 118.700 -0.089 0.000 2.732 102 N HA -0.338 4.405 4.740 0.005 0.000 0.250 102 N C 0.702 176.191 175.510 -0.035 0.000 1.097 102 N CA 2.102 55.111 53.050 -0.069 0.000 0.812 102 N CB -0.642 37.810 38.487 -0.058 0.000 1.148 102 N HN 0.522 nan 8.380 nan 0.000 0.572 103 V N -7.052 112.843 119.914 -0.032 0.000 3.400 103 V HA 0.447 4.570 4.120 0.005 0.000 0.281 103 V C 0.467 176.550 176.094 -0.018 0.000 1.617 103 V CA 0.599 62.897 62.300 -0.005 0.000 1.044 103 V CB 1.121 32.959 31.823 0.025 0.000 0.858 103 V HN 0.108 nan 8.190 nan 0.000 0.425 104 T N 1.448 115.957 114.554 -0.075 0.000 2.863 104 T HA 0.780 5.133 4.350 0.005 0.000 0.285 104 T C -0.893 173.636 174.700 -0.285 0.000 1.009 104 T CA -0.304 61.689 62.100 -0.178 0.000 0.989 104 T CB 2.326 71.061 68.868 -0.221 0.000 1.004 104 T HN 0.164 nan 8.240 nan 0.000 0.455 105 V N 2.970 122.663 119.914 -0.370 0.000 2.525 105 V HA 0.476 4.599 4.120 0.005 0.000 0.299 105 V C -0.251 175.569 176.094 -0.457 0.000 1.034 105 V CA -0.865 61.167 62.300 -0.447 0.000 0.863 105 V CB 1.826 33.294 31.823 -0.592 0.000 0.999 105 V HN 0.774 nan 8.190 nan 0.000 0.423 106 E N 2.872 122.838 120.200 -0.389 0.000 2.191 106 E HA 0.712 5.065 4.350 0.005 0.000 0.278 106 E C -0.834 175.640 176.600 -0.210 0.000 0.972 106 E CA 0.054 56.278 56.400 -0.293 0.000 0.804 106 E CB 2.173 31.750 29.700 -0.205 0.000 1.110 106 E HN 0.789 nan 8.360 nan 0.000 0.394 107 T N 1.407 115.870 114.554 -0.152 0.000 2.693 107 T HA 0.704 5.058 4.350 0.005 0.000 0.304 107 T C -0.648 174.037 174.700 -0.025 0.000 1.471 107 T CA 0.400 62.464 62.100 -0.061 0.000 0.993 107 T CB 1.010 69.831 68.868 -0.078 0.000 1.554 107 T HN 0.778 nan 8.240 nan 0.000 0.496 108 G N 0.737 109.551 108.800 0.023 0.000 2.302 108 G HA2 0.223 4.186 3.960 0.005 0.000 0.264 108 G HA3 0.223 4.186 3.960 0.005 0.000 0.264 108 G C 0.755 175.681 174.900 0.043 0.000 1.335 108 G CA 0.806 45.926 45.100 0.033 0.000 0.982 108 G HN 1.607 nan 8.290 nan 0.000 0.473 109 S N -0.925 114.813 115.700 0.063 0.000 2.478 109 S HA 0.292 4.765 4.470 0.005 0.000 0.222 109 S C 1.131 175.741 174.600 0.016 0.000 1.008 109 S CA 0.784 59.011 58.200 0.046 0.000 0.928 109 S CB -0.099 63.144 63.200 0.072 0.000 0.781 109 S HN 1.412 nan 8.310 nan 0.000 0.518 110 F N 3.957 123.827 119.950 -0.134 0.000 2.539 110 F HA 0.200 4.732 4.527 0.008 0.000 0.393 110 F C 0.216 175.750 175.800 -0.443 0.000 1.032 110 F CA -0.306 57.566 58.000 -0.214 0.000 1.120 110 F CB -0.614 38.281 39.000 -0.175 0.000 1.014 110 F HN 0.162 nan 8.300 nan 0.000 0.546 111 N N 4.672 122.964 118.700 -0.680 0.000 2.493 111 N HA 0.238 4.981 4.740 0.005 0.000 0.275 111 N C -0.929 173.989 175.510 -0.986 0.000 1.186 111 N CA -0.563 52.065 53.050 -0.704 0.000 0.978 111 N CB 0.497 38.774 38.487 -0.351 0.000 1.184 111 N HN 0.369 nan 8.380 nan 0.000 0.487 112 F N 0.664 120.512 119.950 -0.171 0.000 2.640 112 F HA 0.208 4.738 4.527 0.005 0.000 0.354 112 F C 0.816 176.494 175.800 -0.203 0.000 1.213 112 F CA -0.438 57.482 58.000 -0.134 0.000 1.314 112 F CB -0.966 38.075 39.000 0.069 0.000 1.679 112 F HN 0.277 nan 8.300 nan 0.000 0.622 113 T N -3.363 111.039 114.554 -0.254 0.000 2.865 113 T HA 0.443 4.796 4.350 0.005 0.000 0.294 113 T C 0.917 175.503 174.700 -0.190 0.000 1.119 113 T CA -1.006 60.980 62.100 -0.190 0.000 1.007 113 T CB 1.968 70.719 68.868 -0.194 0.000 1.225 113 T HN 0.024 nan 8.240 nan 0.000 0.515 114 K N 0.973 121.302 120.400 -0.118 0.000 2.025 114 K HA -0.047 4.276 4.320 0.005 0.000 0.207 114 K C 1.980 178.530 176.600 -0.083 0.000 1.049 114 K CA 0.288 56.529 56.287 -0.077 0.000 0.933 114 K CB -0.552 31.913 32.500 -0.058 0.000 0.714 114 K HN 0.231 nan 8.250 nan 0.000 0.438 115 A N 1.310 124.072 122.820 -0.097 0.000 1.940 115 A HA -0.082 4.242 4.320 0.005 0.000 0.219 115 A C 2.241 179.760 177.584 -0.108 0.000 1.176 115 A CA 0.515 52.503 52.037 -0.081 0.000 0.631 115 A CB -0.244 18.711 19.000 -0.074 0.000 0.814 115 A HN 0.159 nan 8.150 nan 0.000 0.446 116 A N -0.263 122.427 122.820 -0.217 0.000 1.969 116 A HA -0.128 4.195 4.320 0.005 0.000 0.218 116 A C 1.891 179.362 177.584 -0.187 0.000 1.169 116 A CA 1.540 53.375 52.037 -0.336 0.000 0.635 116 A CB -0.389 18.140 19.000 -0.784 0.000 0.810 116 A HN 0.672 nan 8.150 nan 0.000 0.445 117 E N -0.725 119.417 120.200 -0.097 0.000 2.122 117 E HA -0.045 4.309 4.350 0.005 0.000 0.190 117 E C 1.799 178.465 176.600 0.110 0.000 0.977 117 E CA 0.460 56.950 56.400 0.151 0.000 0.820 117 E CB 0.201 29.987 29.700 0.143 0.000 0.770 117 E HN 0.274 nan 8.360 nan 0.000 0.462 118 T N 0.520 115.099 114.554 0.043 0.000 2.975 118 T HA 0.276 4.629 4.350 0.005 0.000 0.261 118 T C 1.100 175.815 174.700 0.025 0.000 0.984 118 T CA -0.235 61.888 62.100 0.037 0.000 0.911 118 T CB 0.488 69.369 68.868 0.021 0.000 1.127 118 T HN 0.046 nan 8.240 nan 0.000 0.514 119 K N 0.537 120.945 120.400 0.012 0.000 2.412 119 K HA 0.295 4.618 4.320 0.005 0.000 0.201 119 K C 0.252 176.860 176.600 0.014 0.000 1.275 119 K CA 0.083 56.375 56.287 0.009 0.000 0.910 119 K CB -0.008 32.489 32.500 -0.005 0.000 1.346 119 K HN 0.095 nan 8.250 nan 0.000 0.490 120 N N 1.815 120.520 118.700 0.008 0.000 2.424 120 N HA 0.008 4.752 4.740 0.005 0.000 0.257 120 N C -0.314 175.222 175.510 0.043 0.000 1.250 120 N CA 0.071 53.131 53.050 0.016 0.000 0.946 120 N CB 0.947 39.434 38.487 -0.001 0.000 1.175 120 N HN -0.076 nan 8.380 nan 0.000 0.477 121 S N 0.348 116.074 115.700 0.044 0.000 2.489 121 S HA 0.273 4.746 4.470 0.005 0.000 0.277 121 S C -0.712 173.940 174.600 0.086 0.000 1.230 121 S CA -0.444 57.792 58.200 0.061 0.000 1.053 121 S CB 0.077 63.298 63.200 0.034 0.000 0.955 121 S HN 0.341 nan 8.310 nan 0.000 0.488 122 E N 2.629 122.915 120.200 0.143 0.000 2.449 122 E HA 0.371 4.724 4.350 0.005 0.000 0.278 122 E C -1.319 175.434 176.600 0.255 0.000 0.992 122 E CA -0.945 55.562 56.400 0.179 0.000 0.807 122 E CB 1.611 31.446 29.700 0.225 0.000 1.350 122 E HN 0.819 nan 8.360 nan 0.000 0.462 123 N N -0.532 118.299 118.700 0.218 0.000 2.264 123 N HA 0.642 5.385 4.740 0.005 0.000 0.288 123 N C -1.612 173.923 175.510 0.041 0.000 1.094 123 N CA -0.692 52.471 53.050 0.188 0.000 0.817 123 N CB 2.513 41.161 38.487 0.268 0.000 1.604 123 N HN 0.405 nan 8.380 nan 0.000 0.473 124 A N 0.921 123.666 122.820 -0.124 0.000 2.393 124 A HA 0.660 4.983 4.320 0.005 0.000 0.306 124 A C -0.491 176.971 177.584 -0.203 0.000 1.050 124 A CA -0.680 51.251 52.037 -0.177 0.000 0.724 124 A CB 1.317 20.089 19.000 -0.379 0.000 1.248 124 A HN 0.811 nan 8.150 nan 0.000 0.424 125 V N -0.091 119.729 119.914 -0.157 0.000 2.769 125 V HA 0.896 5.019 4.120 0.005 0.000 0.312 125 V C -0.754 175.213 176.094 -0.212 0.000 1.061 125 V CA -0.784 61.422 62.300 -0.158 0.000 0.931 125 V CB 1.553 33.318 31.823 -0.098 0.000 1.010 125 V HN 0.696 nan 8.190 nan 0.000 0.433 126 V N 5.256 125.022 119.914 -0.246 0.000 2.376 126 V HA 0.483 4.606 4.120 0.005 0.000 0.287 126 V C -0.190 175.634 176.094 -0.450 0.000 1.015 126 V CA -0.247 61.778 62.300 -0.459 0.000 0.834 126 V CB 1.381 32.819 31.823 -0.641 0.000 1.001 126 V HN 0.822 nan 8.190 nan 0.000 0.428 127 I N 4.673 125.003 120.570 -0.400 0.000 2.287 127 I HA 0.290 4.463 4.170 0.005 0.000 0.290 127 I C -0.432 175.554 176.117 -0.218 0.000 1.069 127 I CA -0.071 61.106 61.300 -0.206 0.000 1.237 127 I CB 0.493 38.416 38.000 -0.128 0.000 1.418 127 I HN 0.543 nan 8.210 nan 0.000 0.481 128 W N 5.055 126.325 121.300 -0.050 0.000 2.316 128 W HA 0.298 4.962 4.660 0.006 0.000 0.321 128 W C 0.734 177.233 176.519 -0.033 0.000 1.203 128 W CA -0.290 57.028 57.345 -0.046 0.000 1.214 128 W CB 0.097 29.531 29.460 -0.043 0.000 1.169 128 W HN 0.513 nan 8.180 nan 0.000 0.561 129 N N 2.633 121.476 118.700 0.238 0.000 2.667 129 N HA -0.224 4.519 4.740 0.005 0.000 0.263 129 N C -0.900 174.658 175.510 0.081 0.000 1.038 129 N CA 0.493 53.621 53.050 0.131 0.000 0.749 129 N CB -0.824 37.733 38.487 0.116 0.000 0.892 129 N HN 0.420 nan 8.380 nan 0.000 0.546 130 M N -0.093 119.540 119.600 0.056 0.000 2.067 130 M HA 0.182 4.666 4.480 0.005 0.000 0.214 130 M C -1.908 174.413 176.300 0.036 0.000 0.891 130 M CA -1.680 53.646 55.300 0.043 0.000 0.697 130 M CB 1.606 34.230 32.600 0.040 0.000 1.616 130 M HN -0.080 nan 8.290 nan 0.000 0.354 131 P HA -0.195 nan 4.420 nan 0.000 0.216 131 P C 0.704 178.026 177.300 0.037 0.000 1.154 131 P CA 1.718 64.835 63.100 0.029 0.000 0.865 131 P CB 0.180 31.894 31.700 0.023 0.000 0.789 132 K N -0.968 119.456 120.400 0.040 0.000 2.097 132 K HA -0.108 4.215 4.320 0.005 0.000 0.206 132 K C 1.998 178.637 176.600 0.066 0.000 1.049 132 K CA 0.913 57.227 56.287 0.044 0.000 0.933 132 K CB -1.110 31.412 32.500 0.036 0.000 0.717 132 K HN 0.057 nan 8.250 nan 0.000 0.442 133 L N 0.816 122.087 121.223 0.079 0.000 2.056 133 L HA -0.045 4.298 4.340 0.005 0.000 0.207 133 L C 2.174 179.167 176.870 0.206 0.000 1.078 133 L CA 1.692 56.614 54.840 0.136 0.000 0.749 133 L CB -0.657 41.476 42.059 0.124 0.000 0.901 133 L HN 0.193 nan 8.230 nan 0.000 0.433 134 A N -0.863 122.028 122.820 0.119 0.000 1.930 134 A HA -0.203 4.120 4.320 0.005 0.000 0.217 134 A C 2.231 179.892 177.584 0.128 0.000 1.175 134 A CA 1.539 53.638 52.037 0.104 0.000 0.627 134 A CB -0.638 18.367 19.000 0.009 0.000 0.815 134 A HN 0.506 nan 8.150 nan 0.000 0.443 135 E N 0.306 120.560 120.200 0.089 0.000 2.150 135 E HA -0.125 4.228 4.350 0.005 0.000 0.193 135 E C 2.117 178.779 176.600 0.103 0.000 0.985 135 E CA 1.469 57.916 56.400 0.078 0.000 0.814 135 E CB -0.403 29.327 29.700 0.050 0.000 0.752 135 E HN 0.494 nan 8.360 nan 0.000 0.466 136 S N -1.200 114.562 115.700 0.103 0.000 2.355 136 S HA -0.103 4.370 4.470 0.005 0.000 0.222 136 S C 1.809 176.455 174.600 0.076 0.000 1.031 136 S CA 0.980 59.215 58.200 0.059 0.000 0.993 136 S CB -0.565 62.639 63.200 0.005 0.000 0.859 136 S HN 0.363 nan 8.310 nan 0.000 0.453 137 F N 1.055 121.042 119.950 0.061 0.000 2.216 137 F HA 0.048 4.578 4.527 0.004 0.000 0.300 137 F C 2.015 177.933 175.800 0.197 0.000 1.085 137 F CA 0.885 58.952 58.000 0.112 0.000 1.326 137 F CB -0.368 38.673 39.000 0.068 0.000 1.027 137 F HN 0.255 nan 8.300 nan 0.000 0.497 138 L N 0.297 121.704 121.223 0.307 0.000 2.046 138 L HA -0.211 4.132 4.340 0.005 0.000 0.208 138 L C 2.145 179.195 176.870 0.300 0.000 1.077 138 L CA 1.833 56.821 54.840 0.247 0.000 0.747 138 L CB -0.650 41.472 42.059 0.106 0.000 0.896 138 L HN 0.119 nan 8.230 nan 0.000 0.432 139 E N -1.541 118.790 120.200 0.219 0.000 2.110 139 E HA -0.279 4.074 4.350 0.005 0.000 0.193 139 E C 1.832 178.566 176.600 0.224 0.000 0.988 139 E CA 0.782 57.296 56.400 0.189 0.000 0.804 139 E CB -0.014 29.759 29.700 0.122 0.000 0.745 139 E HN 0.301 nan 8.360 nan 0.000 0.458 140 H N 0.230 119.369 119.070 0.115 0.000 2.357 140 H HA -0.122 4.437 4.556 0.005 0.000 0.301 140 H C 1.580 176.999 175.328 0.152 0.000 1.082 140 H CA 0.335 56.428 56.048 0.075 0.000 1.342 140 H CB 0.052 29.803 29.762 -0.017 0.000 1.389 140 H HN -0.048 nan 8.280 nan 0.000 0.511 141 W N 0.733 122.093 121.300 0.100 0.000 2.379 141 W HA -0.231 4.433 4.660 0.006 0.000 0.307 141 W C 1.452 178.016 176.519 0.074 0.000 1.200 141 W CA 0.248 57.620 57.345 0.045 0.000 1.297 141 W CB 0.227 29.733 29.460 0.077 0.000 1.140 141 W HN -0.214 nan 8.180 nan 0.000 0.507 142 Q N 1.552 121.586 119.800 0.391 0.000 2.084 142 Q HA -0.169 4.174 4.340 0.005 0.000 0.202 142 Q C 0.857 176.902 176.000 0.074 0.000 0.978 142 Q CA 1.070 57.033 55.803 0.265 0.000 0.844 142 Q CB -0.348 28.591 28.738 0.335 0.000 0.898 142 Q HN 0.175 nan 8.270 nan 0.000 0.426 143 D N -1.251 119.183 120.400 0.057 0.000 2.117 143 D HA -0.076 4.567 4.640 0.005 0.000 0.197 143 D C 1.910 178.204 176.300 -0.009 0.000 0.987 143 D CA 0.724 54.747 54.000 0.039 0.000 0.829 143 D CB 0.212 41.051 40.800 0.065 0.000 0.961 143 D HN 0.068 nan 8.370 nan 0.000 0.460 144 R N -0.218 120.213 120.500 -0.115 0.000 2.073 144 R HA -0.006 4.337 4.340 0.005 0.000 0.229 144 R C 1.947 178.140 176.300 -0.180 0.000 1.120 144 R CA 0.900 56.927 56.100 -0.121 0.000 0.967 144 R CB -1.231 28.901 30.300 -0.281 0.000 0.862 144 R HN 0.482 nan 8.270 nan 0.000 0.436 145 W N 1.896 122.845 121.300 -0.586 0.000 2.355 145 W HA -0.124 4.539 4.660 0.005 0.000 0.309 145 W C 1.871 178.215 176.519 -0.292 0.000 1.206 145 W CA 0.786 57.760 57.345 -0.618 0.000 1.284 145 W CB -0.054 28.690 29.460 -1.193 0.000 1.145 145 W HN 0.011 nan 8.180 nan 0.000 0.502 146 N N 0.650 119.298 118.700 -0.088 0.000 2.348 146 N HA -0.212 4.532 4.740 0.005 0.000 0.185 146 N C 1.621 177.029 175.510 -0.171 0.000 1.019 146 N CA 1.209 54.201 53.050 -0.097 0.000 0.880 146 N CB -0.414 38.096 38.487 0.038 0.000 0.965 146 N HN 0.402 nan 8.380 nan 0.000 0.437 147 Q N -0.164 119.537 119.800 -0.165 0.000 2.175 147 Q HA 0.293 4.637 4.340 0.005 0.000 0.225 147 Q C 0.432 176.323 176.000 -0.181 0.000 0.837 147 Q CA -0.467 55.248 55.803 -0.147 0.000 1.032 147 Q CB 0.392 29.071 28.738 -0.099 0.000 1.137 147 Q HN 0.032 nan 8.270 nan 0.000 0.483 148 G N 0.902 109.524 108.800 -0.296 0.000 2.511 148 G HA2 0.238 4.201 3.960 0.005 0.000 0.316 148 G HA3 0.238 4.201 3.960 0.005 0.000 0.316 148 G C -1.294 173.424 174.900 -0.303 0.000 1.210 148 G CA -0.500 44.420 45.100 -0.300 0.000 0.969 148 G HN -0.256 nan 8.290 nan 0.000 0.492 149 R N 0.334 120.701 120.500 -0.221 0.000 2.387 149 R HA 0.216 4.560 4.340 0.005 0.000 0.314 149 R C -0.469 175.741 176.300 -0.149 0.000 0.958 149 R CA -0.663 55.340 56.100 -0.162 0.000 0.846 149 R CB 1.076 31.328 30.300 -0.080 0.000 1.147 149 R HN -0.003 nan 8.270 nan 0.000 0.447 150 D N 2.161 122.468 120.400 -0.154 0.000 2.472 150 D HA -0.113 4.531 4.640 0.005 0.000 0.237 150 D C -1.018 175.294 176.300 0.020 0.000 1.141 150 D CA 0.961 54.906 54.000 -0.091 0.000 0.875 150 D CB 0.456 41.212 40.800 -0.074 0.000 1.192 150 D HN 0.390 nan 8.370 nan 0.000 0.450 151 Y N 2.377 122.650 120.300 -0.045 0.000 2.376 151 Y HA 0.354 4.908 4.550 0.005 0.000 0.326 151 Y C -0.162 175.747 175.900 0.015 0.000 0.970 151 Y CA -0.691 57.402 58.100 -0.011 0.000 1.248 151 Y CB 0.628 39.088 38.460 0.000 0.000 1.117 151 Y HN 0.241 nan 8.280 nan 0.000 0.476 152 R N 1.956 122.302 120.500 -0.256 0.000 2.943 152 R HA 0.800 5.143 4.340 0.005 0.000 0.246 152 R C -0.814 175.369 176.300 -0.195 0.000 1.201 152 R CA -0.713 55.309 56.100 -0.130 0.000 1.056 152 R CB 2.101 32.358 30.300 -0.071 0.000 1.243 152 R HN 0.597 nan 8.270 nan 0.000 0.498 153 S N 0.000 115.657 115.700 -0.072 0.000 2.498 153 S HA 0.000 4.473 4.470 0.005 0.000 0.327 153 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 153 S CB 0.000 63.204 63.200 0.007 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517