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 1gk9_1_A DATA FIRST_RESID 2 DATA SEQUENCE QSSSEIKIVR DEYGMPHIYA NDTWHLFYGY GYVVAQDRLF QMEMARRSTQ DATA SEQUENCE GTVAEVLGKD FVKFDKDIRR NYWPDAIRAQ IAALSPEDMS ILQGYADGMN DATA SEQUENCE AWIDKVNTNP ETLLPKQFNT FGFTPKRWEP FDVAMIFVGT MANRFSDSTS DATA SEQUENCE EIDNLALLTA LKDKYGVSQG MAVFNQLKWL VNPSAPTTIA VQESNYPLKF DATA SEQUENCE NQQNSQTA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 2 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 2 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 3 S N 0.174 115.845 115.700 -0.047 0.000 2.576 3 S HA 0.160 4.636 4.470 0.010 0.000 0.276 3 S C 1.001 175.537 174.600 -0.107 0.000 1.339 3 S CA 0.320 58.483 58.200 -0.062 0.000 1.039 3 S CB 0.845 64.011 63.200 -0.056 0.000 0.902 3 S HN 0.753 nan 8.310 nan 0.000 0.516 4 S N 2.562 118.184 115.700 -0.129 0.000 2.522 4 S HA -0.071 4.405 4.470 0.010 0.000 0.227 4 S C 1.811 176.109 174.600 -0.503 0.000 0.986 4 S CA 0.903 58.961 58.200 -0.237 0.000 0.929 4 S CB -0.644 62.475 63.200 -0.136 0.000 0.769 4 S HN 0.864 nan 8.310 nan 0.000 0.529 5 S N 0.789 116.321 115.700 -0.279 0.000 2.414 5 S HA 0.047 4.523 4.470 0.010 0.000 0.227 5 S C 0.681 175.177 174.600 -0.174 0.000 1.022 5 S CA -0.004 58.081 58.200 -0.191 0.000 0.958 5 S CB -0.591 62.603 63.200 -0.009 0.000 0.797 5 S HN 0.690 nan 8.310 nan 0.000 0.493 6 E N 0.766 120.877 120.200 -0.148 0.000 2.360 6 E HA 0.421 4.777 4.350 0.010 0.000 0.269 6 E C -1.117 175.457 176.600 -0.042 0.000 1.022 6 E CA -0.183 56.176 56.400 -0.068 0.000 0.887 6 E CB 0.420 30.089 29.700 -0.051 0.000 0.990 6 E HN 0.458 nan 8.360 nan 0.000 0.426 7 I N 4.587 125.154 120.570 -0.006 0.000 2.478 7 I HA 0.268 4.444 4.170 0.010 0.000 0.287 7 I C -0.389 175.745 176.117 0.029 0.000 1.042 7 I CA -0.717 60.596 61.300 0.021 0.000 1.067 7 I CB 1.817 39.821 38.000 0.008 0.000 1.233 7 I HN 0.365 nan 8.210 nan 0.000 0.431 8 K N 7.211 127.664 120.400 0.089 0.000 2.206 8 K HA 0.694 5.020 4.320 0.010 0.000 0.264 8 K C -1.314 175.394 176.600 0.180 0.000 0.967 8 K CA -0.512 55.839 56.287 0.107 0.000 0.844 8 K CB 1.423 33.968 32.500 0.074 0.000 1.099 8 K HN 0.558 nan 8.250 nan 0.000 0.441 9 I N 4.461 125.105 120.570 0.123 0.000 2.389 9 I HA 0.261 4.437 4.170 0.010 0.000 0.288 9 I C -0.944 175.252 176.117 0.131 0.000 0.999 9 I CA -1.083 60.289 61.300 0.120 0.000 1.129 9 I CB 1.962 40.003 38.000 0.069 0.000 1.288 9 I HN 0.244 nan 8.210 nan 0.000 0.444 10 V N 6.748 126.777 119.914 0.191 0.000 2.487 10 V HA 0.486 4.612 4.120 0.010 0.000 0.298 10 V C -0.013 176.174 176.094 0.154 0.000 1.028 10 V CA -0.706 61.687 62.300 0.155 0.000 0.860 10 V CB 1.931 33.863 31.823 0.182 0.000 0.991 10 V HN 0.652 nan 8.190 nan 0.000 0.427 11 R N 2.532 123.089 120.500 0.096 0.000 2.474 11 R HA 0.464 4.810 4.340 0.010 0.000 0.295 11 R C -0.502 175.854 176.300 0.093 0.000 0.980 11 R CA -0.737 55.417 56.100 0.090 0.000 0.934 11 R CB 1.602 31.924 30.300 0.037 0.000 1.101 11 R HN 0.919 nan 8.270 nan 0.000 0.469 12 D N 0.849 121.324 120.400 0.127 0.000 2.440 12 D HA -0.029 4.617 4.640 0.010 0.000 0.269 12 D C 0.287 176.619 176.300 0.054 0.000 1.249 12 D CA -0.310 53.751 54.000 0.102 0.000 1.055 12 D CB 0.494 41.389 40.800 0.157 0.000 1.104 12 D HN 0.452 nan 8.370 nan 0.000 0.561 13 E N -1.845 118.370 120.200 0.026 0.000 2.418 13 E HA -0.104 4.252 4.350 0.010 0.000 0.197 13 E C 0.469 176.912 176.600 -0.262 0.000 1.026 13 E CA 0.587 56.923 56.400 -0.107 0.000 0.862 13 E CB -0.241 29.367 29.700 -0.153 0.000 0.799 13 E HN 0.423 nan 8.360 nan 0.000 0.518 14 Y N -0.769 119.539 120.300 0.013 0.000 2.485 14 Y HA 0.251 4.807 4.550 0.010 0.000 0.260 14 Y C 1.534 177.434 175.900 0.000 0.000 1.173 14 Y CA 0.173 58.276 58.100 0.006 0.000 1.252 14 Y CB 1.126 39.590 38.460 0.006 0.000 1.123 14 Y HN 0.071 nan 8.280 nan 0.000 0.524 15 G N 0.806 109.657 108.800 0.085 0.000 2.162 15 G HA2 -0.369 3.597 3.960 0.010 0.000 0.260 15 G HA3 -0.369 3.597 3.960 0.010 0.000 0.260 15 G C 0.420 175.345 174.900 0.042 0.000 0.976 15 G CA 0.196 45.324 45.100 0.047 0.000 0.655 15 G HN 0.363 nan 8.290 nan 0.000 0.533 16 M N 2.501 122.145 119.600 0.074 0.000 2.217 16 M HA 0.424 4.910 4.480 0.010 0.000 0.352 16 M C -1.972 174.314 176.300 -0.023 0.000 1.376 16 M CA -1.455 53.847 55.300 0.004 0.000 1.107 16 M CB 0.899 33.506 32.600 0.011 0.000 1.723 16 M HN 0.071 nan 8.290 nan 0.000 0.461 17 P HA 0.261 nan 4.420 nan 0.000 0.288 17 P C -1.657 175.459 177.300 -0.308 0.000 1.267 17 P CA -0.120 62.914 63.100 -0.111 0.000 0.815 17 P CB 0.846 32.476 31.700 -0.117 0.000 0.989 18 H N 2.953 121.965 119.070 -0.096 0.000 2.589 18 H HA 0.356 4.918 4.556 0.010 0.000 0.335 18 H C -0.200 174.965 175.328 -0.272 0.000 1.019 18 H CA -0.605 55.326 56.048 -0.195 0.000 1.213 18 H CB 1.439 31.152 29.762 -0.082 0.000 1.472 18 H HN 0.253 nan 8.280 nan 0.000 0.508 19 I N 4.173 124.527 120.570 -0.360 0.000 2.359 19 I HA 0.173 4.348 4.170 0.010 0.000 0.294 19 I C -0.395 175.392 176.117 -0.549 0.000 0.987 19 I CA -0.649 60.470 61.300 -0.301 0.000 1.225 19 I CB 0.563 38.406 38.000 -0.261 0.000 1.366 19 I HN 0.452 nan 8.210 nan 0.000 0.466 20 Y N 4.492 124.774 120.300 -0.032 0.000 2.328 20 Y HA 0.721 5.277 4.550 0.010 0.000 0.333 20 Y C 0.315 176.198 175.900 -0.029 0.000 0.958 20 Y CA -0.607 57.476 58.100 -0.029 0.000 1.167 20 Y CB 1.899 40.346 38.460 -0.022 0.000 1.151 20 Y HN 0.708 nan 8.280 nan 0.000 0.470 21 A N 2.026 124.886 122.820 0.068 0.000 2.602 21 A HA 0.566 4.892 4.320 0.010 0.000 0.290 21 A C -0.458 177.152 177.584 0.042 0.000 1.114 21 A CA -0.904 51.163 52.037 0.050 0.000 0.683 21 A CB 1.309 20.348 19.000 0.064 0.000 1.281 21 A HN 0.683 nan 8.150 nan 0.000 0.416 22 N N 0.368 119.079 118.700 0.018 0.000 2.184 22 N HA 0.156 4.902 4.740 0.010 0.000 0.206 22 N C -0.992 174.552 175.510 0.056 0.000 1.151 22 N CA 0.615 53.677 53.050 0.019 0.000 0.878 22 N CB 0.880 39.350 38.487 -0.029 0.000 1.014 22 N HN 0.831 nan 8.380 nan 0.000 0.512 23 D N -2.506 117.969 120.400 0.124 0.000 2.615 23 D HA 0.210 4.855 4.640 0.010 0.000 0.267 23 D C 0.643 177.111 176.300 0.280 0.000 1.236 23 D CA -0.495 53.625 54.000 0.200 0.000 0.839 23 D CB 0.560 41.492 40.800 0.219 0.000 1.380 23 D HN -0.302 nan 8.370 nan 0.000 0.433 24 T N -0.428 114.304 114.554 0.297 0.000 2.708 24 T HA -0.120 4.236 4.350 0.010 0.000 0.266 24 T C 1.195 176.177 174.700 0.470 0.000 1.037 24 T CA 1.629 63.955 62.100 0.377 0.000 1.146 24 T CB -0.576 68.486 68.868 0.323 0.000 0.865 24 T HN 0.557 nan 8.240 nan 0.000 0.435 25 W N 1.517 122.962 121.300 0.243 0.000 2.335 25 W HA -0.182 4.484 4.660 0.011 0.000 0.311 25 W C 2.164 178.781 176.519 0.164 0.000 1.213 25 W CA 1.510 58.970 57.345 0.192 0.000 1.274 25 W CB -0.503 29.000 29.460 0.073 0.000 1.148 25 W HN 0.427 nan 8.180 nan 0.000 0.498 26 H N -0.618 118.653 119.070 0.335 0.000 2.353 26 H HA -0.179 4.383 4.556 0.010 0.000 0.300 26 H C 1.953 177.270 175.328 -0.019 0.000 1.090 26 H CA 2.093 58.184 56.048 0.072 0.000 1.327 26 H CB -0.815 29.017 29.762 0.117 0.000 1.383 26 H HN 0.163 nan 8.280 nan 0.000 0.508 27 L N -0.368 120.928 121.223 0.121 0.000 2.017 27 L HA -0.142 4.203 4.340 0.010 0.000 0.208 27 L C 1.534 178.272 176.870 -0.220 0.000 1.073 27 L CA 1.638 56.418 54.840 -0.099 0.000 0.745 27 L CB -0.595 41.347 42.059 -0.194 0.000 0.894 27 L HN 0.146 nan 8.230 nan 0.000 0.432 28 F N -2.244 117.746 119.950 0.066 0.000 2.325 28 F HA -0.145 4.387 4.527 0.009 0.000 0.299 28 F C 2.256 178.015 175.800 -0.067 0.000 1.090 28 F CA 1.230 59.277 58.000 0.079 0.000 1.392 28 F CB -0.772 38.298 39.000 0.117 0.000 1.053 28 F HN 0.151 nan 8.300 nan 0.000 0.521 29 Y N 0.934 121.069 120.300 -0.276 0.000 2.145 29 Y HA -0.122 4.434 4.550 0.010 0.000 0.286 29 Y C 2.471 178.223 175.900 -0.247 0.000 1.145 29 Y CA 1.516 59.347 58.100 -0.447 0.000 1.148 29 Y CB -0.955 36.984 38.460 -0.868 0.000 0.981 29 Y HN 0.009 nan 8.280 nan 0.000 0.507 30 G N -0.700 108.162 108.800 0.102 0.000 2.422 30 G HA2 -0.341 3.625 3.960 0.010 0.000 0.218 30 G HA3 -0.341 3.625 3.960 0.010 0.000 0.218 30 G C 1.623 176.539 174.900 0.025 0.000 1.146 30 G CA 1.035 46.170 45.100 0.059 0.000 0.769 30 G HN 0.506 nan 8.290 nan 0.000 0.547 31 Y N 2.242 122.420 120.300 -0.204 0.000 2.097 31 Y HA -0.095 4.460 4.550 0.008 0.000 0.282 31 Y C 2.782 178.411 175.900 -0.450 0.000 1.152 31 Y CA 1.259 59.202 58.100 -0.261 0.000 1.136 31 Y CB -0.966 37.381 38.460 -0.187 0.000 0.975 31 Y HN 0.141 nan 8.280 nan 0.000 0.498 32 G N -1.235 107.193 108.800 -0.620 0.000 2.442 32 G HA2 -0.366 3.599 3.960 0.010 0.000 0.219 32 G HA3 -0.366 3.599 3.960 0.010 0.000 0.219 32 G C 1.730 176.321 174.900 -0.515 0.000 1.141 32 G CA 1.007 45.522 45.100 -0.974 0.000 0.763 32 G HN 0.546 nan 8.290 nan 0.000 0.554 33 Y N 1.643 121.676 120.300 -0.446 0.000 2.145 33 Y HA -0.184 4.372 4.550 0.010 0.000 0.286 33 Y C 2.927 178.630 175.900 -0.329 0.000 1.145 33 Y CA 2.188 60.095 58.100 -0.321 0.000 1.148 33 Y CB -0.257 38.073 38.460 -0.217 0.000 0.981 33 Y HN 0.126 nan 8.280 nan 0.000 0.507 34 V N -3.027 116.819 119.914 -0.112 0.000 2.626 34 V HA -0.152 3.974 4.120 0.010 0.000 0.252 34 V C 2.000 177.952 176.094 -0.236 0.000 1.067 34 V CA 1.514 63.693 62.300 -0.202 0.000 1.081 34 V CB -1.347 30.425 31.823 -0.086 0.000 0.686 34 V HN 0.246 nan 8.190 nan 0.000 0.468 35 V N 1.317 121.100 119.914 -0.218 0.000 2.295 35 V HA -0.167 3.958 4.120 0.010 0.000 0.246 35 V C 3.120 179.065 176.094 -0.249 0.000 1.049 35 V CA 2.313 64.486 62.300 -0.212 0.000 1.024 35 V CB -1.271 30.379 31.823 -0.289 0.000 0.648 35 V HN 0.653 nan 8.190 nan 0.000 0.447 36 A N -1.034 121.589 122.820 -0.328 0.000 2.015 36 A HA -0.237 4.089 4.320 0.010 0.000 0.219 36 A C 2.167 179.595 177.584 -0.260 0.000 1.163 36 A CA 1.612 53.515 52.037 -0.224 0.000 0.646 36 A CB -0.372 18.534 19.000 -0.156 0.000 0.806 36 A HN 0.647 nan 8.150 nan 0.000 0.448 37 Q N -0.651 118.774 119.800 -0.624 0.000 2.083 37 Q HA -0.126 4.220 4.340 0.010 0.000 0.198 37 Q C 1.105 176.942 176.000 -0.273 0.000 0.969 37 Q CA 1.369 56.737 55.803 -0.725 0.000 0.838 37 Q CB -0.074 28.081 28.738 -0.970 0.000 0.900 37 Q HN 0.566 nan 8.270 nan 0.000 0.436 38 D N -0.468 119.807 120.400 -0.208 0.000 2.240 38 D HA 0.006 4.652 4.640 0.010 0.000 0.206 38 D C 0.843 177.125 176.300 -0.030 0.000 0.963 38 D CA 0.719 54.660 54.000 -0.098 0.000 0.863 38 D CB 0.470 41.218 40.800 -0.087 0.000 0.973 38 D HN 0.002 nan 8.370 nan 0.000 0.501 39 R N 0.422 120.909 120.500 -0.023 0.000 2.599 39 R HA 0.138 4.484 4.340 0.010 0.000 0.451 39 R C 1.210 177.546 176.300 0.061 0.000 0.988 39 R CA -0.223 55.891 56.100 0.023 0.000 1.085 39 R CB -0.153 30.150 30.300 0.005 0.000 1.452 39 R HN 0.060 nan 8.270 nan 0.000 0.596 40 L N 0.400 121.695 121.223 0.119 0.000 2.012 40 L HA -0.061 4.285 4.340 0.010 0.000 0.210 40 L C 1.815 178.862 176.870 0.296 0.000 1.073 40 L CA 1.829 56.798 54.840 0.215 0.000 0.748 40 L CB -0.558 41.692 42.059 0.319 0.000 0.891 40 L HN 0.181 nan 8.230 nan 0.000 0.431 41 F N 0.088 120.084 119.950 0.077 0.000 2.102 41 F HA -0.254 4.277 4.527 0.006 0.000 0.298 41 F C 2.711 178.459 175.800 -0.088 0.000 1.105 41 F CA 2.131 60.015 58.000 -0.193 0.000 1.239 41 F CB -0.424 38.296 39.000 -0.466 0.000 0.991 41 F HN 0.331 nan 8.300 nan 0.000 0.474 42 Q N -0.453 119.347 119.800 -0.001 0.000 2.096 42 Q HA -0.233 4.113 4.340 0.010 0.000 0.204 42 Q C 2.094 178.064 176.000 -0.051 0.000 0.982 42 Q CA 1.879 57.646 55.803 -0.060 0.000 0.850 42 Q CB -0.096 28.654 28.738 0.021 0.000 0.901 42 Q HN 0.324 nan 8.270 nan 0.000 0.422 43 M N 0.306 119.932 119.600 0.044 0.000 2.175 43 M HA -0.120 4.366 4.480 0.010 0.000 0.264 43 M C 1.994 178.495 176.300 0.335 0.000 1.063 43 M CA 1.390 56.789 55.300 0.165 0.000 1.119 43 M CB -0.898 31.749 32.600 0.078 0.000 1.377 43 M HN 0.235 nan 8.290 nan 0.000 0.415 44 E N 0.696 121.060 120.200 0.273 0.000 2.077 44 E HA -0.154 4.202 4.350 0.010 0.000 0.193 44 E C 1.847 178.426 176.600 -0.035 0.000 0.989 44 E CA 1.456 58.003 56.400 0.245 0.000 0.800 44 E CB -0.041 29.840 29.700 0.302 0.000 0.746 44 E HN 0.221 nan 8.360 nan 0.000 0.452 45 M N 0.018 119.447 119.600 -0.285 0.000 2.254 45 M HA 0.104 4.590 4.480 0.010 0.000 0.265 45 M C 2.219 178.406 176.300 -0.188 0.000 1.066 45 M CA 1.359 56.447 55.300 -0.353 0.000 1.123 45 M CB -1.214 31.034 32.600 -0.586 0.000 1.388 45 M HN 0.277 nan 8.290 nan 0.000 0.425 46 A N 0.110 122.873 122.820 -0.095 0.000 1.933 46 A HA -0.187 4.139 4.320 0.010 0.000 0.218 46 A C 2.377 179.942 177.584 -0.032 0.000 1.175 46 A CA 1.817 53.834 52.037 -0.035 0.000 0.628 46 A CB -0.673 18.343 19.000 0.027 0.000 0.814 46 A HN 0.469 nan 8.150 nan 0.000 0.444 47 R N -0.292 120.197 120.500 -0.019 0.000 2.080 47 R HA -0.151 4.195 4.340 0.010 0.000 0.236 47 R C 2.372 178.585 176.300 -0.144 0.000 1.137 47 R CA 1.829 57.839 56.100 -0.151 0.000 0.943 47 R CB -0.293 29.769 30.300 -0.396 0.000 0.846 47 R HN 0.513 nan 8.270 nan 0.000 0.431 48 R N -0.208 120.216 120.500 -0.127 0.000 2.096 48 R HA -0.055 4.291 4.340 0.010 0.000 0.235 48 R C 2.443 178.732 176.300 -0.018 0.000 1.127 48 R CA 1.689 57.727 56.100 -0.102 0.000 0.968 48 R CB -0.162 30.044 30.300 -0.156 0.000 0.861 48 R HN 0.224 nan 8.270 nan 0.000 0.440 49 S N 0.050 115.746 115.700 -0.007 0.000 2.368 49 S HA -0.118 4.358 4.470 0.010 0.000 0.224 49 S C 2.075 176.735 174.600 0.099 0.000 1.029 49 S CA 1.841 60.140 58.200 0.164 0.000 0.988 49 S CB -0.215 63.023 63.200 0.064 0.000 0.838 49 S HN 0.579 nan 8.310 nan 0.000 0.462 50 T N -0.336 114.187 114.554 -0.052 0.000 3.055 50 T HA 0.101 4.456 4.350 0.010 0.000 0.265 50 T C 1.322 175.865 174.700 -0.262 0.000 1.111 50 T CA 0.570 62.565 62.100 -0.175 0.000 1.118 50 T CB -0.126 68.620 68.868 -0.204 0.000 0.909 50 T HN 0.355 nan 8.240 nan 0.000 0.501 51 Q N 0.342 120.057 119.800 -0.142 0.000 2.217 51 Q HA 0.370 4.716 4.340 0.010 0.000 0.217 51 Q C 0.986 176.985 176.000 -0.001 0.000 0.844 51 Q CA 0.013 55.780 55.803 -0.060 0.000 0.957 51 Q CB 0.927 29.670 28.738 0.007 0.000 1.127 51 Q HN 0.661 nan 8.270 nan 0.000 0.503 52 G N 2.343 111.129 108.800 -0.024 0.000 2.298 52 G HA2 -0.253 3.713 3.960 0.010 0.000 0.287 52 G HA3 -0.253 3.713 3.960 0.010 0.000 0.287 52 G C 0.341 175.260 174.900 0.032 0.000 1.075 52 G CA 0.725 45.819 45.100 -0.009 0.000 0.960 52 G HN 0.365 nan 8.290 nan 0.000 0.502 53 T N -3.677 110.893 114.554 0.026 0.000 3.380 53 T HA 0.475 4.831 4.350 0.010 0.000 0.289 53 T C 1.690 176.355 174.700 -0.059 0.000 1.012 53 T CA 0.626 62.715 62.100 -0.019 0.000 0.944 53 T CB 0.873 69.709 68.868 -0.053 0.000 1.172 53 T HN 0.386 nan 8.240 nan 0.000 0.502 54 V N 1.314 121.224 119.914 -0.008 0.000 2.379 54 V HA 0.012 4.138 4.120 0.010 0.000 0.245 54 V C 3.122 179.129 176.094 -0.146 0.000 1.044 54 V CA 1.911 64.119 62.300 -0.153 0.000 1.036 54 V CB -1.126 30.554 31.823 -0.239 0.000 0.664 54 V HN 0.715 nan 8.190 nan 0.000 0.453 55 A N -0.174 122.667 122.820 0.034 0.000 2.019 55 A HA -0.272 4.054 4.320 0.010 0.000 0.219 55 A C 2.247 179.826 177.584 -0.009 0.000 1.164 55 A CA 1.852 53.934 52.037 0.077 0.000 0.644 55 A CB -0.533 18.549 19.000 0.137 0.000 0.805 55 A HN 0.656 nan 8.150 nan 0.000 0.449 56 E N 0.102 120.267 120.200 -0.058 0.000 2.204 56 E HA -0.144 4.212 4.350 0.010 0.000 0.195 56 E C 1.608 178.123 176.600 -0.143 0.000 0.990 56 E CA 1.746 58.095 56.400 -0.086 0.000 0.821 56 E CB -0.072 29.568 29.700 -0.100 0.000 0.750 56 E HN 0.599 nan 8.360 nan 0.000 0.477 57 V N -2.644 117.132 119.914 -0.231 0.000 3.455 57 V HA 0.149 4.275 4.120 0.010 0.000 0.250 57 V C 1.718 177.750 176.094 -0.104 0.000 1.230 57 V CA 0.092 62.221 62.300 -0.285 0.000 1.105 57 V CB 0.115 31.472 31.823 -0.777 0.000 0.850 57 V HN 0.148 nan 8.190 nan 0.000 0.461 58 L N 1.222 122.384 121.223 -0.102 0.000 2.664 58 L HA 0.712 5.058 4.340 0.010 0.000 0.233 58 L C 1.210 178.168 176.870 0.147 0.000 1.113 58 L CA 0.606 55.448 54.840 0.003 0.000 0.896 58 L CB 0.025 41.915 42.059 -0.281 0.000 1.163 58 L HN 0.647 nan 8.230 nan 0.000 0.497 59 G N 1.782 110.655 108.800 0.122 0.000 2.610 59 G HA2 -0.256 3.710 3.960 0.010 0.000 0.304 59 G HA3 -0.256 3.710 3.960 0.010 0.000 0.304 59 G C 0.498 175.508 174.900 0.184 0.000 1.309 59 G CA 0.011 45.196 45.100 0.142 0.000 0.906 59 G HN 0.289 nan 8.290 nan 0.000 0.521 60 K N -0.760 119.711 120.400 0.117 0.000 2.211 60 K HA -0.099 4.227 4.320 0.010 0.000 0.204 60 K C 1.351 177.981 176.600 0.049 0.000 1.047 60 K CA 2.201 58.535 56.287 0.079 0.000 0.935 60 K CB -0.122 32.404 32.500 0.043 0.000 0.728 60 K HN 0.321 nan 8.250 nan 0.000 0.452 61 D N 0.323 120.738 120.400 0.025 0.000 2.309 61 D HA -0.091 4.554 4.640 0.010 0.000 0.212 61 D C 0.651 176.715 176.300 -0.394 0.000 0.968 61 D CA 0.897 54.779 54.000 -0.197 0.000 0.882 61 D CB -0.069 40.567 40.800 -0.274 0.000 0.918 61 D HN 0.330 nan 8.370 nan 0.000 0.503 62 F N -0.602 119.370 119.950 0.037 0.000 2.639 62 F HA 0.112 4.643 4.527 0.005 0.000 0.302 62 F C 1.871 177.752 175.800 0.135 0.000 1.097 62 F CA -0.225 57.824 58.000 0.082 0.000 1.294 62 F CB 0.249 39.263 39.000 0.024 0.000 1.027 62 F HN -0.221 nan 8.300 nan 0.000 0.550 63 V N 0.399 120.419 119.914 0.177 0.000 2.261 63 V HA -0.310 3.816 4.120 0.010 0.000 0.246 63 V C 2.592 178.747 176.094 0.102 0.000 1.047 63 V CA 2.019 64.393 62.300 0.125 0.000 1.015 63 V CB -0.406 31.458 31.823 0.068 0.000 0.642 63 V HN 0.296 nan 8.190 nan 0.000 0.446 64 K N -0.522 119.923 120.400 0.076 0.000 2.057 64 K HA -0.238 4.088 4.320 0.010 0.000 0.207 64 K C 2.146 178.789 176.600 0.071 0.000 1.049 64 K CA 1.948 58.265 56.287 0.051 0.000 0.931 64 K CB -0.340 32.177 32.500 0.029 0.000 0.714 64 K HN 0.383 nan 8.250 nan 0.000 0.440 65 F N 2.418 122.376 119.950 0.013 0.000 2.065 65 F HA -0.286 4.247 4.527 0.011 0.000 0.298 65 F C 1.703 177.531 175.800 0.048 0.000 1.112 65 F CA 2.087 60.112 58.000 0.042 0.000 1.212 65 F CB -0.379 38.690 39.000 0.115 0.000 0.975 65 F HN 0.127 nan 8.300 nan 0.000 0.476 66 D N 0.419 120.856 120.400 0.061 0.000 2.117 66 D HA -0.164 4.482 4.640 0.010 0.000 0.197 66 D C 2.228 178.455 176.300 -0.121 0.000 0.987 66 D CA 1.471 55.440 54.000 -0.052 0.000 0.829 66 D CB -0.310 40.553 40.800 0.105 0.000 0.961 66 D HN 0.377 nan 8.370 nan 0.000 0.460 67 K N 0.379 120.742 120.400 -0.061 0.000 2.057 67 K HA -0.121 4.205 4.320 0.010 0.000 0.207 67 K C 1.613 178.161 176.600 -0.087 0.000 1.049 67 K CA 1.086 57.341 56.287 -0.054 0.000 0.931 67 K CB 0.026 32.512 32.500 -0.024 0.000 0.714 67 K HN 0.072 nan 8.250 nan 0.000 0.440 68 D N 0.877 121.196 120.400 -0.136 0.000 2.117 68 D HA -0.127 4.519 4.640 0.010 0.000 0.197 68 D C 1.886 178.074 176.300 -0.187 0.000 0.987 68 D CA 0.841 54.755 54.000 -0.143 0.000 0.829 68 D CB -0.065 40.648 40.800 -0.145 0.000 0.961 68 D HN 0.060 nan 8.370 nan 0.000 0.460 69 I N 1.013 121.379 120.570 -0.339 0.000 2.179 69 I HA -0.210 3.966 4.170 0.010 0.000 0.242 69 I C 2.325 178.420 176.117 -0.037 0.000 1.088 69 I CA 1.162 62.292 61.300 -0.283 0.000 1.357 69 I CB -0.717 37.008 38.000 -0.458 0.000 1.051 69 I HN 0.039 nan 8.210 nan 0.000 0.409 70 R N 0.039 120.541 120.500 0.003 0.000 2.092 70 R HA -0.129 4.217 4.340 0.010 0.000 0.231 70 R C 2.300 178.649 176.300 0.081 0.000 1.119 70 R CA 0.795 56.965 56.100 0.116 0.000 0.970 70 R CB -0.377 29.933 30.300 0.016 0.000 0.864 70 R HN 0.302 nan 8.270 nan 0.000 0.440 71 R N 0.846 121.366 120.500 0.033 0.000 2.237 71 R HA -0.085 4.261 4.340 0.010 0.000 0.219 71 R C 1.035 177.391 176.300 0.094 0.000 1.080 71 R CA 0.986 57.116 56.100 0.050 0.000 0.995 71 R CB -0.037 30.276 30.300 0.021 0.000 0.875 71 R HN 0.063 nan 8.270 nan 0.000 0.462 72 N N -0.295 118.471 118.700 0.110 0.000 2.268 72 N HA -0.015 4.730 4.740 0.010 0.000 0.204 72 N C -1.228 174.425 175.510 0.239 0.000 1.124 72 N CA -0.116 53.005 53.050 0.119 0.000 0.838 72 N CB 0.317 38.822 38.487 0.030 0.000 0.994 72 N HN 0.207 nan 8.380 nan 0.000 0.489 73 Y N -3.370 116.966 120.300 0.060 0.000 2.705 73 Y HA 0.526 5.083 4.550 0.012 0.000 0.332 73 Y C -1.884 174.139 175.900 0.205 0.000 1.221 73 Y CA -2.001 56.165 58.100 0.111 0.000 1.059 73 Y CB 0.393 38.884 38.460 0.052 0.000 1.298 73 Y HN -0.067 nan 8.280 nan 0.000 0.459 74 W N 5.627 126.808 121.300 -0.198 0.000 2.492 74 W HA 0.334 4.999 4.660 0.009 0.000 0.287 74 W C -2.347 174.002 176.519 -0.284 0.000 1.008 74 W CA -2.195 54.989 57.345 -0.268 0.000 1.557 74 W CB 1.942 31.348 29.460 -0.091 0.000 1.419 74 W HN 0.571 nan 8.180 nan 0.000 0.408 75 P HA -0.207 nan 4.420 nan 0.000 0.218 75 P C 0.985 178.239 177.300 -0.076 0.000 1.148 75 P CA 1.644 64.589 63.100 -0.259 0.000 0.822 75 P CB 0.434 31.928 31.700 -0.343 0.000 0.784 76 D N -0.031 120.229 120.400 -0.232 0.000 2.218 76 D HA -0.083 4.563 4.640 0.010 0.000 0.204 76 D C 2.086 178.462 176.300 0.125 0.000 0.976 76 D CA 1.411 55.374 54.000 -0.063 0.000 0.853 76 D CB -0.684 40.095 40.800 -0.034 0.000 0.939 76 D HN 0.151 nan 8.370 nan 0.000 0.481 77 A N 0.899 123.880 122.820 0.269 0.000 1.930 77 A HA -0.109 4.217 4.320 0.010 0.000 0.217 77 A C 2.135 179.841 177.584 0.204 0.000 1.175 77 A CA 0.632 52.820 52.037 0.251 0.000 0.627 77 A CB -0.361 18.813 19.000 0.289 0.000 0.815 77 A HN 0.092 nan 8.150 nan 0.000 0.443 78 I N 0.000 120.721 120.570 0.252 0.000 2.179 78 I HA -0.223 3.953 4.170 0.010 0.000 0.242 78 I C 2.525 178.793 176.117 0.252 0.000 1.088 78 I CA 1.487 62.949 61.300 0.269 0.000 1.357 78 I CB -1.346 36.873 38.000 0.365 0.000 1.051 78 I HN 0.369 nan 8.210 nan 0.000 0.409 79 R N 0.736 121.386 120.500 0.250 0.000 2.096 79 R HA -0.104 4.242 4.340 0.010 0.000 0.235 79 R C 2.348 178.711 176.300 0.106 0.000 1.127 79 R CA 1.440 57.635 56.100 0.158 0.000 0.968 79 R CB -0.370 29.936 30.300 0.010 0.000 0.861 79 R HN 0.373 nan 8.270 nan 0.000 0.440 80 A N 1.148 124.027 122.820 0.098 0.000 1.930 80 A HA -0.199 4.127 4.320 0.010 0.000 0.217 80 A C 2.022 179.651 177.584 0.075 0.000 1.175 80 A CA 1.120 53.203 52.037 0.077 0.000 0.627 80 A CB -0.279 18.768 19.000 0.078 0.000 0.815 80 A HN 0.324 nan 8.150 nan 0.000 0.443 81 Q N -0.537 119.317 119.800 0.091 0.000 2.079 81 Q HA -0.078 4.268 4.340 0.010 0.000 0.200 81 Q C 1.981 178.020 176.000 0.066 0.000 0.974 81 Q CA 1.471 57.319 55.803 0.075 0.000 0.840 81 Q CB -0.294 28.494 28.738 0.084 0.000 0.898 81 Q HN 0.742 nan 8.270 nan 0.000 0.430 82 I N 0.529 121.149 120.570 0.083 0.000 2.252 82 I HA -0.251 3.925 4.170 0.010 0.000 0.245 82 I C 2.349 178.502 176.117 0.059 0.000 1.102 82 I CA 0.902 62.246 61.300 0.073 0.000 1.385 82 I CB -0.360 37.704 38.000 0.107 0.000 1.064 82 I HN 0.151 nan 8.210 nan 0.000 0.414 83 A N 0.611 123.466 122.820 0.059 0.000 2.019 83 A HA -0.072 4.254 4.320 0.010 0.000 0.219 83 A C 2.346 179.953 177.584 0.038 0.000 1.164 83 A CA 1.664 53.728 52.037 0.045 0.000 0.644 83 A CB -0.583 18.441 19.000 0.040 0.000 0.805 83 A HN 0.441 nan 8.150 nan 0.000 0.449 84 A N -0.826 122.017 122.820 0.038 0.000 2.251 84 A HA 0.438 4.763 4.320 0.010 0.000 0.209 84 A C 0.860 178.461 177.584 0.027 0.000 1.187 84 A CA -0.243 51.812 52.037 0.031 0.000 0.823 84 A CB -0.342 18.677 19.000 0.032 0.000 0.846 84 A HN 0.436 nan 8.150 nan 0.000 0.486 85 L N 1.363 122.603 121.223 0.027 0.000 2.467 85 L HA 0.155 4.501 4.340 0.010 0.000 0.270 85 L C 1.212 178.095 176.870 0.023 0.000 1.205 85 L CA -0.358 54.495 54.840 0.021 0.000 0.828 85 L CB 0.788 42.857 42.059 0.017 0.000 1.101 85 L HN 0.439 nan 8.230 nan 0.000 0.479 86 S N 1.572 117.284 115.700 0.020 0.000 2.608 86 S HA 0.185 4.660 4.470 0.010 0.000 0.261 86 S C -1.851 172.767 174.600 0.030 0.000 1.314 86 S CA -1.070 57.144 58.200 0.024 0.000 0.992 86 S CB 0.760 63.973 63.200 0.023 0.000 0.935 86 S HN 0.424 nan 8.310 nan 0.000 0.564 87 P HA -0.100 nan 4.420 nan 0.000 0.215 87 P C 1.528 178.863 177.300 0.058 0.000 1.153 87 P CA 1.074 64.201 63.100 0.044 0.000 0.853 87 P CB 0.038 31.761 31.700 0.038 0.000 0.788 88 E N -0.333 119.899 120.200 0.054 0.000 2.051 88 E HA -0.176 4.180 4.350 0.010 0.000 0.192 88 E C 1.679 178.307 176.600 0.048 0.000 0.991 88 E CA 1.238 57.678 56.400 0.067 0.000 0.799 88 E CB -0.821 28.916 29.700 0.060 0.000 0.748 88 E HN 0.277 nan 8.360 nan 0.000 0.449 89 D N 0.121 120.532 120.400 0.020 0.000 2.117 89 D HA -0.138 4.508 4.640 0.010 0.000 0.198 89 D C 1.935 178.223 176.300 -0.021 0.000 0.982 89 D CA 0.785 54.774 54.000 -0.020 0.000 0.828 89 D CB -0.270 40.517 40.800 -0.023 0.000 0.967 89 D HN 0.086 nan 8.370 nan 0.000 0.464 90 M N 0.849 120.461 119.600 0.020 0.000 2.149 90 M HA -0.126 4.360 4.480 0.010 0.000 0.261 90 M C 1.947 178.297 176.300 0.083 0.000 1.064 90 M CA 1.251 56.578 55.300 0.044 0.000 1.102 90 M CB -0.439 32.199 32.600 0.062 0.000 1.369 90 M HN -0.220 nan 8.290 nan 0.000 0.408 91 S N 0.415 116.188 115.700 0.122 0.000 2.402 91 S HA -0.141 4.335 4.470 0.010 0.000 0.233 91 S C 1.847 176.549 174.600 0.171 0.000 1.030 91 S CA 1.618 59.960 58.200 0.237 0.000 1.003 91 S CB -0.689 62.673 63.200 0.270 0.000 0.813 91 S HN 0.596 nan 8.310 nan 0.000 0.477 92 I N 1.229 121.771 120.570 -0.047 0.000 2.099 92 I HA -0.222 3.954 4.170 0.010 0.000 0.239 92 I C 2.098 178.077 176.117 -0.229 0.000 1.066 92 I CA 1.330 62.379 61.300 -0.419 0.000 1.324 92 I CB -0.431 37.156 38.000 -0.688 0.000 1.037 92 I HN 0.248 nan 8.210 nan 0.000 0.401 93 L N -0.231 120.915 121.223 -0.128 0.000 2.056 93 L HA -0.209 4.136 4.340 0.010 0.000 0.207 93 L C 2.643 179.566 176.870 0.088 0.000 1.078 93 L CA 1.133 55.940 54.840 -0.055 0.000 0.749 93 L CB -0.594 41.436 42.059 -0.048 0.000 0.901 93 L HN 0.265 nan 8.230 nan 0.000 0.433 94 Q N 0.538 120.427 119.800 0.149 0.000 2.079 94 Q HA -0.105 4.241 4.340 0.010 0.000 0.200 94 Q C 2.134 178.280 176.000 0.245 0.000 0.974 94 Q CA 1.876 57.833 55.803 0.257 0.000 0.840 94 Q CB -0.488 28.451 28.738 0.335 0.000 0.898 94 Q HN 0.381 nan 8.270 nan 0.000 0.430 95 G N -0.700 108.173 108.800 0.122 0.000 2.421 95 G HA2 -0.319 3.646 3.960 0.010 0.000 0.216 95 G HA3 -0.319 3.646 3.960 0.010 0.000 0.216 95 G C 1.265 176.067 174.900 -0.162 0.000 1.171 95 G CA 0.905 45.766 45.100 -0.398 0.000 0.775 95 G HN 0.474 nan 8.290 nan 0.000 0.543 96 Y N 2.039 122.290 120.300 -0.082 0.000 2.097 96 Y HA -0.110 4.446 4.550 0.009 0.000 0.282 96 Y C 2.992 178.792 175.900 -0.166 0.000 1.152 96 Y CA 1.632 59.662 58.100 -0.117 0.000 1.136 96 Y CB -0.548 37.845 38.460 -0.112 0.000 0.975 96 Y HN 0.253 nan 8.280 nan 0.000 0.498 97 A N -0.081 122.864 122.820 0.208 0.000 1.908 97 A HA -0.206 4.120 4.320 0.010 0.000 0.218 97 A C 1.952 179.562 177.584 0.043 0.000 1.181 97 A CA 2.062 54.208 52.037 0.182 0.000 0.627 97 A CB -0.860 18.299 19.000 0.264 0.000 0.818 97 A HN 0.541 nan 8.150 nan 0.000 0.445 98 D N -0.466 119.947 120.400 0.023 0.000 2.178 98 D HA -0.054 4.592 4.640 0.010 0.000 0.202 98 D C 2.040 178.096 176.300 -0.407 0.000 0.974 98 D CA 1.358 55.362 54.000 0.007 0.000 0.841 98 D CB -0.597 40.384 40.800 0.302 0.000 0.953 98 D HN 0.448 nan 8.370 nan 0.000 0.478 99 G N 0.474 108.811 108.800 -0.773 0.000 2.394 99 G HA2 -0.189 3.777 3.960 0.010 0.000 0.215 99 G HA3 -0.189 3.777 3.960 0.010 0.000 0.215 99 G C 1.596 176.206 174.900 -0.483 0.000 1.165 99 G CA 0.271 44.678 45.100 -1.156 0.000 0.784 99 G HN 0.092 nan 8.290 nan 0.000 0.535 100 M N 1.215 120.568 119.600 -0.412 0.000 2.082 100 M HA -0.085 4.400 4.480 0.010 0.000 0.258 100 M C 2.270 178.475 176.300 -0.159 0.000 1.069 100 M CA 1.165 56.253 55.300 -0.354 0.000 1.102 100 M CB -1.049 31.238 32.600 -0.523 0.000 1.336 100 M HN 0.157 nan 8.290 nan 0.000 0.404 101 N N 0.577 119.228 118.700 -0.082 0.000 2.244 101 N HA -0.044 4.702 4.740 0.010 0.000 0.183 101 N C 1.729 177.257 175.510 0.029 0.000 1.016 101 N CA 1.493 54.558 53.050 0.025 0.000 0.866 101 N CB -0.461 38.078 38.487 0.086 0.000 0.980 101 N HN 0.354 nan 8.380 nan 0.000 0.430 102 A N 0.846 123.679 122.820 0.023 0.000 1.883 102 A HA -0.171 4.155 4.320 0.010 0.000 0.217 102 A C 2.098 179.780 177.584 0.165 0.000 1.186 102 A CA 1.123 53.252 52.037 0.153 0.000 0.624 102 A CB -1.044 18.101 19.000 0.242 0.000 0.822 102 A HN 0.563 nan 8.150 nan 0.000 0.444 103 W N 0.443 121.690 121.300 -0.089 0.000 2.409 103 W HA -0.128 4.537 4.660 0.009 0.000 0.299 103 W C 1.826 178.256 176.519 -0.149 0.000 1.203 103 W CA 1.504 58.705 57.345 -0.241 0.000 1.298 103 W CB -0.210 28.908 29.460 -0.570 0.000 1.127 103 W HN 0.331 nan 8.180 nan 0.000 0.528 104 I N 1.068 121.580 120.570 -0.097 0.000 2.194 104 I HA -0.371 3.805 4.170 0.010 0.000 0.246 104 I C 2.014 178.011 176.117 -0.199 0.000 1.093 104 I CA 1.884 63.100 61.300 -0.139 0.000 1.355 104 I CB -0.707 37.289 38.000 -0.007 0.000 1.046 104 I HN -0.154 nan 8.210 nan 0.000 0.413 105 D N 0.867 121.188 120.400 -0.132 0.000 2.144 105 D HA -0.151 4.495 4.640 0.010 0.000 0.199 105 D C 2.191 178.368 176.300 -0.205 0.000 0.984 105 D CA 1.146 55.077 54.000 -0.115 0.000 0.834 105 D CB -0.152 40.628 40.800 -0.034 0.000 0.955 105 D HN 0.318 nan 8.370 nan 0.000 0.465 106 K N 0.299 120.498 120.400 -0.335 0.000 2.026 106 K HA -0.081 4.245 4.320 0.010 0.000 0.208 106 K C 2.190 178.482 176.600 -0.513 0.000 1.048 106 K CA 0.638 56.645 56.287 -0.466 0.000 0.929 106 K CB -0.200 31.869 32.500 -0.719 0.000 0.713 106 K HN -0.010 nan 8.250 nan 0.000 0.439 107 V N 2.172 121.701 119.914 -0.642 0.000 2.255 107 V HA -0.308 3.818 4.120 0.010 0.000 0.247 107 V C 1.517 177.446 176.094 -0.275 0.000 1.051 107 V CA 2.097 64.124 62.300 -0.454 0.000 1.018 107 V CB -0.654 30.931 31.823 -0.397 0.000 0.641 107 V HN 0.398 nan 8.190 nan 0.000 0.445 108 N N -0.960 117.598 118.700 -0.236 0.000 2.512 108 N HA -0.103 4.643 4.740 0.010 0.000 0.183 108 N C 1.553 176.987 175.510 -0.127 0.000 1.073 108 N CA 1.211 54.163 53.050 -0.164 0.000 0.911 108 N CB -0.003 38.404 38.487 -0.134 0.000 0.964 108 N HN 0.447 nan 8.380 nan 0.000 0.447 109 T N -0.277 114.191 114.554 -0.143 0.000 3.031 109 T HA 0.076 4.432 4.350 0.010 0.000 0.254 109 T C 0.324 174.965 174.700 -0.099 0.000 1.060 109 T CA 0.712 62.749 62.100 -0.104 0.000 1.135 109 T CB 0.065 68.871 68.868 -0.103 0.000 0.896 109 T HN 0.179 nan 8.240 nan 0.000 0.472 110 N N 1.177 119.801 118.700 -0.126 0.000 2.723 110 N HA 0.208 4.954 4.740 0.010 0.000 0.290 110 N C -2.226 173.226 175.510 -0.097 0.000 1.882 110 N CA -1.144 51.847 53.050 -0.098 0.000 0.851 110 N CB 1.733 40.165 38.487 -0.091 0.000 1.234 110 N HN 0.163 nan 8.380 nan 0.000 0.491 111 P HA -0.186 nan 4.420 nan 0.000 0.223 111 P C 1.027 178.301 177.300 -0.043 0.000 1.151 111 P CA 1.176 64.230 63.100 -0.077 0.000 0.787 111 P CB 0.384 32.038 31.700 -0.078 0.000 0.788 112 E N 0.911 121.091 120.200 -0.033 0.000 2.265 112 E HA -0.132 4.224 4.350 0.010 0.000 0.196 112 E C 1.180 177.775 176.600 -0.009 0.000 0.996 112 E CA 2.022 58.412 56.400 -0.018 0.000 0.832 112 E CB -1.409 28.282 29.700 -0.016 0.000 0.756 112 E HN 0.360 nan 8.360 nan 0.000 0.491 113 T N -2.498 112.049 114.554 -0.012 0.000 2.954 113 T HA 0.305 4.661 4.350 0.010 0.000 0.252 113 T C 1.887 176.600 174.700 0.021 0.000 0.983 113 T CA -0.244 61.860 62.100 0.007 0.000 0.941 113 T CB -0.171 68.704 68.868 0.011 0.000 1.141 113 T HN 0.098 nan 8.240 nan 0.000 0.500 114 L N 0.127 121.347 121.223 -0.005 0.000 2.638 114 L HA 0.502 4.848 4.340 0.010 0.000 0.232 114 L C 0.260 177.148 176.870 0.031 0.000 1.099 114 L CA -0.292 54.560 54.840 0.019 0.000 0.883 114 L CB 0.400 42.398 42.059 -0.102 0.000 1.136 114 L HN 0.214 nan 8.230 nan 0.000 0.492 115 L N 2.739 123.964 121.223 0.003 0.000 2.361 115 L HA 0.319 4.665 4.340 0.010 0.000 0.278 115 L C -2.092 174.853 176.870 0.125 0.000 1.113 115 L CA -1.350 53.508 54.840 0.030 0.000 0.849 115 L CB 0.155 42.204 42.059 -0.017 0.000 1.155 115 L HN -0.207 nan 8.230 nan 0.000 0.452 116 P HA -0.034 nan 4.420 nan 0.000 0.264 116 P C 0.188 177.549 177.300 0.103 0.000 1.183 116 P CA 0.099 63.311 63.100 0.187 0.000 0.763 116 P CB 0.486 32.344 31.700 0.264 0.000 0.807 117 K N 2.700 123.100 120.400 -0.001 0.000 2.160 117 K HA -0.284 4.042 4.320 0.010 0.000 0.206 117 K C 1.476 177.994 176.600 -0.137 0.000 1.047 117 K CA 1.714 57.972 56.287 -0.048 0.000 0.930 117 K CB -0.038 32.428 32.500 -0.057 0.000 0.720 117 K HN 0.342 nan 8.250 nan 0.000 0.450 118 Q N -0.289 119.309 119.800 -0.336 0.000 2.181 118 Q HA -0.141 4.204 4.340 0.010 0.000 0.205 118 Q C 1.715 177.369 176.000 -0.576 0.000 0.980 118 Q CA 1.860 57.266 55.803 -0.661 0.000 0.862 118 Q CB -0.240 27.507 28.738 -1.652 0.000 0.905 118 Q HN 0.313 nan 8.270 nan 0.000 0.429 119 F N 0.539 120.297 119.950 -0.319 0.000 2.171 119 F HA -0.164 4.371 4.527 0.013 0.000 0.300 119 F C 1.884 177.614 175.800 -0.117 0.000 1.090 119 F CA 0.915 58.772 58.000 -0.239 0.000 1.293 119 F CB -0.307 38.551 39.000 -0.237 0.000 1.013 119 F HN 0.149 nan 8.300 nan 0.000 0.486 120 N N -0.353 118.390 118.700 0.072 0.000 2.142 120 N HA -0.115 4.631 4.740 0.010 0.000 0.186 120 N C 1.888 177.399 175.510 0.002 0.000 1.023 120 N CA 1.810 54.882 53.050 0.037 0.000 0.852 120 N CB -0.910 37.581 38.487 0.008 0.000 0.998 120 N HN 0.193 nan 8.380 nan 0.000 0.424 121 T N 0.471 114.985 114.554 -0.068 0.000 2.684 121 T HA -0.081 4.275 4.350 0.010 0.000 0.267 121 T C 1.436 175.999 174.700 -0.229 0.000 1.036 121 T CA 1.116 63.101 62.100 -0.192 0.000 1.148 121 T CB -0.324 68.352 68.868 -0.320 0.000 0.863 121 T HN 0.185 nan 8.240 nan 0.000 0.436 122 F N 0.617 120.572 119.950 0.009 0.000 2.765 122 F HA 0.371 4.902 4.527 0.007 0.000 0.302 122 F C 1.793 177.783 175.800 0.318 0.000 1.111 122 F CA 0.013 58.122 58.000 0.182 0.000 1.359 122 F CB -0.110 39.094 39.000 0.340 0.000 1.097 122 F HN 0.299 nan 8.300 nan 0.000 0.577 123 G N 1.141 110.150 108.800 0.349 0.000 2.212 123 G HA2 -0.281 3.685 3.960 0.010 0.000 0.255 123 G HA3 -0.281 3.685 3.960 0.010 0.000 0.255 123 G C -0.215 174.954 174.900 0.448 0.000 1.062 123 G CA 0.310 45.594 45.100 0.306 0.000 0.815 123 G HN 0.441 nan 8.290 nan 0.000 0.497 124 F N -1.860 118.251 119.950 0.267 0.000 2.745 124 F HA 0.873 5.405 4.527 0.008 0.000 0.316 124 F C -0.248 175.717 175.800 0.276 0.000 1.155 124 F CA -0.923 57.219 58.000 0.238 0.000 0.937 124 F CB 0.882 40.016 39.000 0.223 0.000 1.361 124 F HN 0.550 nan 8.300 nan 0.000 0.472 125 T N -0.357 114.281 114.554 0.140 0.000 2.908 125 T HA 0.736 5.092 4.350 0.010 0.000 0.290 125 T C -3.069 171.533 174.700 -0.164 0.000 1.034 125 T CA -2.093 59.887 62.100 -0.200 0.000 1.010 125 T CB 1.885 70.678 68.868 -0.125 0.000 1.068 125 T HN 0.665 nan 8.240 nan 0.000 0.481 126 P HA 0.345 nan 4.420 nan 0.000 0.275 126 P C -0.804 176.487 177.300 -0.015 0.000 1.227 126 P CA -0.512 62.471 63.100 -0.195 0.000 0.781 126 P CB 0.876 32.349 31.700 -0.378 0.000 0.906 127 K N 1.958 122.415 120.400 0.094 0.000 2.258 127 K HA 0.447 4.772 4.320 0.010 0.000 0.236 127 K C 0.650 177.343 176.600 0.156 0.000 1.008 127 K CA -0.915 55.420 56.287 0.080 0.000 0.869 127 K CB 1.640 34.170 32.500 0.050 0.000 1.171 127 K HN 0.334 nan 8.250 nan 0.000 0.447 128 R N 0.214 120.802 120.500 0.148 0.000 2.774 128 R HA 0.088 4.434 4.340 0.010 0.000 0.269 128 R C -0.620 175.834 176.300 0.257 0.000 1.068 128 R CA 0.155 56.403 56.100 0.247 0.000 1.180 128 R CB 0.303 30.697 30.300 0.157 0.000 1.077 128 R HN 0.419 nan 8.270 nan 0.000 0.513 129 W N 0.445 121.783 121.300 0.062 0.000 2.639 129 W HA 0.289 4.953 4.660 0.007 0.000 0.347 129 W C -0.057 176.519 176.519 0.094 0.000 1.067 129 W CA -0.537 56.857 57.345 0.081 0.000 1.218 129 W CB 1.058 30.567 29.460 0.083 0.000 1.393 129 W HN 0.562 nan 8.180 nan 0.000 0.557 130 E N 0.953 121.325 120.200 0.287 0.000 2.378 130 E HA 0.525 4.881 4.350 0.010 0.000 0.265 130 E C -2.349 174.403 176.600 0.253 0.000 0.932 130 E CA -1.968 54.574 56.400 0.237 0.000 0.795 130 E CB 2.368 32.171 29.700 0.173 0.000 1.296 130 E HN -0.055 nan 8.360 nan 0.000 0.438 131 P HA -0.160 nan 4.420 nan 0.000 0.216 131 P C 0.952 178.349 177.300 0.161 0.000 1.150 131 P CA 1.105 64.303 63.100 0.163 0.000 0.843 131 P CB -0.062 31.721 31.700 0.138 0.000 0.787 132 F N 1.008 120.989 119.950 0.051 0.000 2.126 132 F HA -0.231 4.302 4.527 0.011 0.000 0.299 132 F C 1.617 177.433 175.800 0.028 0.000 1.096 132 F CA 1.734 59.756 58.000 0.037 0.000 1.255 132 F CB -0.652 38.364 39.000 0.025 0.000 0.997 132 F HN -0.142 nan 8.300 nan 0.000 0.479 133 D N 0.228 120.652 120.400 0.041 0.000 2.117 133 D HA -0.157 4.489 4.640 0.010 0.000 0.197 133 D C 2.561 178.844 176.300 -0.029 0.000 0.987 133 D CA 1.772 55.695 54.000 -0.128 0.000 0.829 133 D CB -0.690 39.995 40.800 -0.191 0.000 0.961 133 D HN 0.291 nan 8.370 nan 0.000 0.460 134 V N 1.728 121.711 119.914 0.115 0.000 2.295 134 V HA -0.234 3.892 4.120 0.010 0.000 0.246 134 V C 2.625 178.658 176.094 -0.102 0.000 1.049 134 V CA 1.815 64.121 62.300 0.010 0.000 1.024 134 V CB -0.927 30.817 31.823 -0.133 0.000 0.648 134 V HN 0.174 nan 8.190 nan 0.000 0.447 135 A N -0.462 122.282 122.820 -0.125 0.000 1.908 135 A HA -0.226 4.099 4.320 0.010 0.000 0.218 135 A C 2.184 179.694 177.584 -0.123 0.000 1.181 135 A CA 2.092 54.060 52.037 -0.114 0.000 0.627 135 A CB -0.472 18.467 19.000 -0.100 0.000 0.818 135 A HN 0.415 nan 8.150 nan 0.000 0.445 136 M N -0.421 118.991 119.600 -0.314 0.000 2.394 136 M HA 0.017 4.503 4.480 0.010 0.000 0.264 136 M C 1.867 178.045 176.300 -0.203 0.000 1.073 136 M CA 0.633 55.719 55.300 -0.357 0.000 1.111 136 M CB -0.998 31.223 32.600 -0.633 0.000 1.401 136 M HN 0.310 nan 8.290 nan 0.000 0.448 137 I N -0.454 120.059 120.570 -0.095 0.000 2.127 137 I HA -0.307 3.869 4.170 0.010 0.000 0.241 137 I C 2.414 178.525 176.117 -0.010 0.000 1.075 137 I CA 1.564 62.853 61.300 -0.018 0.000 1.334 137 I CB -1.334 36.709 38.000 0.072 0.000 1.040 137 I HN 0.183 nan 8.210 nan 0.000 0.405 138 F N 1.580 121.459 119.950 -0.118 0.000 2.102 138 F HA -0.195 4.339 4.527 0.012 0.000 0.298 138 F C 2.485 178.230 175.800 -0.093 0.000 1.105 138 F CA 1.604 59.549 58.000 -0.091 0.000 1.239 138 F CB -0.409 38.533 39.000 -0.097 0.000 0.991 138 F HN -0.194 nan 8.300 nan 0.000 0.474 139 V N 0.462 120.331 119.914 -0.075 0.000 2.343 139 V HA -0.253 3.872 4.120 0.010 0.000 0.247 139 V C 2.695 178.627 176.094 -0.270 0.000 1.051 139 V CA 2.033 64.218 62.300 -0.191 0.000 1.036 139 V CB -1.658 30.104 31.823 -0.102 0.000 0.654 139 V HN 0.567 nan 8.190 nan 0.000 0.451 140 G N -0.464 108.182 108.800 -0.257 0.000 2.448 140 G HA2 -0.172 3.794 3.960 0.010 0.000 0.218 140 G HA3 -0.172 3.794 3.960 0.010 0.000 0.218 140 G C 1.623 176.390 174.900 -0.221 0.000 1.135 140 G CA 1.409 46.357 45.100 -0.253 0.000 0.784 140 G HN 0.595 nan 8.290 nan 0.000 0.543 141 T N -3.705 110.717 114.554 -0.221 0.000 2.990 141 T HA 0.298 4.653 4.350 0.010 0.000 0.250 141 T C 1.831 176.392 174.700 -0.232 0.000 1.041 141 T CA 0.777 62.760 62.100 -0.194 0.000 1.010 141 T CB 0.273 69.076 68.868 -0.108 0.000 1.003 141 T HN 0.101 nan 8.240 nan 0.000 0.499 142 M N 1.622 121.012 119.600 -0.349 0.000 3.160 142 M HA 0.676 5.162 4.480 0.010 0.000 0.222 142 M C 2.350 178.466 176.300 -0.307 0.000 1.703 142 M CA 1.128 56.229 55.300 -0.331 0.000 1.354 142 M CB -0.679 31.533 32.600 -0.647 0.000 1.115 142 M HN 0.100 nan 8.290 nan 0.000 0.594 143 A N 1.011 123.577 122.820 -0.423 0.000 1.865 143 A HA -0.173 4.153 4.320 0.010 0.000 0.217 143 A C 1.874 179.362 177.584 -0.160 0.000 1.191 143 A CA 2.332 54.232 52.037 -0.229 0.000 0.623 143 A CB -1.228 17.662 19.000 -0.184 0.000 0.826 143 A HN 0.692 nan 8.150 nan 0.000 0.444 144 N N -1.116 117.467 118.700 -0.195 0.000 2.354 144 N HA -0.064 4.682 4.740 0.010 0.000 0.179 144 N C 1.749 177.131 175.510 -0.214 0.000 1.021 144 N CA 1.114 54.063 53.050 -0.168 0.000 0.887 144 N CB -0.348 38.037 38.487 -0.170 0.000 0.974 144 N HN 0.634 nan 8.380 nan 0.000 0.437 145 R N -0.846 119.458 120.500 -0.327 0.000 2.127 145 R HA 0.127 4.473 4.340 0.010 0.000 0.217 145 R C 0.800 176.699 176.300 -0.669 0.000 1.074 145 R CA 0.876 56.633 56.100 -0.573 0.000 0.991 145 R CB 0.121 29.928 30.300 -0.820 0.000 0.895 145 R HN 0.132 nan 8.270 nan 0.000 0.450 146 F N -2.188 117.714 119.950 -0.080 0.000 2.789 146 F HA 0.261 4.788 4.527 0.001 0.000 0.320 146 F C 1.629 177.396 175.800 -0.055 0.000 1.079 146 F CA -0.322 57.642 58.000 -0.060 0.000 1.205 146 F CB 0.871 39.836 39.000 -0.059 0.000 1.046 146 F HN -0.097 nan 8.300 nan 0.000 0.586 147 S N -0.646 115.091 115.700 0.063 0.000 2.575 147 S HA 0.053 4.529 4.470 0.010 0.000 0.237 147 S C 0.047 174.650 174.600 0.005 0.000 0.975 147 S CA 0.059 58.281 58.200 0.036 0.000 0.960 147 S CB -0.232 62.983 63.200 0.025 0.000 0.822 147 S HN 0.210 nan 8.310 nan 0.000 0.472 148 D N 0.837 121.229 120.400 -0.014 0.000 2.895 148 D HA 0.323 4.969 4.640 0.010 0.000 0.350 148 D C -0.932 175.357 176.300 -0.018 0.000 1.389 148 D CA -0.031 53.957 54.000 -0.019 0.000 0.812 148 D CB 0.482 41.258 40.800 -0.040 0.000 1.164 148 D HN 0.034 nan 8.370 nan 0.000 0.455 149 S N -0.155 115.540 115.700 -0.008 0.000 2.449 149 S HA 0.694 5.170 4.470 0.010 0.000 0.310 149 S C -0.516 174.079 174.600 -0.009 0.000 1.096 149 S CA -0.553 57.641 58.200 -0.010 0.000 1.095 149 S CB 1.895 65.093 63.200 -0.003 0.000 1.007 149 S HN 0.210 nan 8.310 nan 0.000 0.474 150 T N 0.733 115.281 114.554 -0.009 0.000 2.932 150 T HA 0.511 4.867 4.350 0.010 0.000 0.318 150 T C -0.437 174.260 174.700 -0.005 0.000 1.265 150 T CA -0.552 61.544 62.100 -0.006 0.000 1.036 150 T CB 1.169 70.036 68.868 -0.001 0.000 1.209 150 T HN 0.502 nan 8.240 nan 0.000 0.484 151 S N 2.137 117.836 115.700 -0.000 0.000 2.902 151 S HA 0.296 4.772 4.470 0.010 0.000 0.250 151 S C 0.843 175.455 174.600 0.021 0.000 1.046 151 S CA -0.500 57.704 58.200 0.005 0.000 1.069 151 S CB 0.048 63.248 63.200 -0.000 0.000 0.967 151 S HN 0.767 nan 8.310 nan 0.000 0.530 152 E N 1.438 121.650 120.200 0.020 0.000 2.153 152 E HA -0.068 4.288 4.350 0.010 0.000 0.194 152 E C 1.327 177.940 176.600 0.021 0.000 0.988 152 E CA 1.434 57.851 56.400 0.028 0.000 0.811 152 E CB -0.314 29.397 29.700 0.019 0.000 0.746 152 E HN 0.648 nan 8.360 nan 0.000 0.466 153 I N 1.305 121.883 120.570 0.012 0.000 2.252 153 I HA -0.231 3.945 4.170 0.010 0.000 0.245 153 I C 1.857 177.982 176.117 0.012 0.000 1.102 153 I CA 0.902 62.206 61.300 0.006 0.000 1.385 153 I CB -0.176 37.825 38.000 0.003 0.000 1.064 153 I HN -0.009 nan 8.210 nan 0.000 0.414 154 D N 0.929 121.341 120.400 0.019 0.000 2.144 154 D HA -0.142 4.504 4.640 0.010 0.000 0.199 154 D C 1.895 178.229 176.300 0.056 0.000 0.984 154 D CA 1.060 55.077 54.000 0.028 0.000 0.834 154 D CB -0.386 40.428 40.800 0.022 0.000 0.955 154 D HN 0.277 nan 8.370 nan 0.000 0.465 155 N N 0.562 119.311 118.700 0.081 0.000 2.120 155 N HA -0.132 4.614 4.740 0.010 0.000 0.188 155 N C 1.833 177.390 175.510 0.077 0.000 1.024 155 N CA 0.339 53.496 53.050 0.179 0.000 0.852 155 N CB -0.511 38.118 38.487 0.236 0.000 1.003 155 N HN 0.172 nan 8.380 nan 0.000 0.424 156 L N 0.851 122.069 121.223 -0.007 0.000 2.093 156 L HA 0.032 4.378 4.340 0.010 0.000 0.208 156 L C 2.009 178.853 176.870 -0.045 0.000 1.085 156 L CA 1.322 56.117 54.840 -0.075 0.000 0.755 156 L CB -0.799 41.226 42.059 -0.057 0.000 0.904 156 L HN 0.138 nan 8.230 nan 0.000 0.435 157 A N -0.657 122.160 122.820 -0.005 0.000 1.902 157 A HA -0.187 4.139 4.320 0.010 0.000 0.217 157 A C 2.216 179.815 177.584 0.025 0.000 1.181 157 A CA 1.806 53.846 52.037 0.006 0.000 0.623 157 A CB -0.975 18.032 19.000 0.011 0.000 0.818 157 A HN 0.477 nan 8.150 nan 0.000 0.443 158 L N -0.675 120.587 121.223 0.064 0.000 2.017 158 L HA -0.117 4.229 4.340 0.010 0.000 0.208 158 L C 2.221 179.160 176.870 0.115 0.000 1.073 158 L CA 2.128 57.036 54.840 0.114 0.000 0.745 158 L CB -0.641 41.532 42.059 0.190 0.000 0.894 158 L HN 0.331 nan 8.230 nan 0.000 0.432 159 L N -0.816 120.423 121.223 0.027 0.000 2.046 159 L HA -0.179 4.166 4.340 0.010 0.000 0.208 159 L C 2.325 179.168 176.870 -0.044 0.000 1.077 159 L CA 2.481 57.252 54.840 -0.115 0.000 0.747 159 L CB -1.133 40.629 42.059 -0.494 0.000 0.896 159 L HN 0.364 nan 8.230 nan 0.000 0.432 160 T N -0.128 114.401 114.554 -0.041 0.000 2.708 160 T HA -0.169 4.187 4.350 0.010 0.000 0.266 160 T C 1.900 176.606 174.700 0.009 0.000 1.037 160 T CA 1.454 63.542 62.100 -0.020 0.000 1.146 160 T CB -0.565 68.290 68.868 -0.021 0.000 0.865 160 T HN 0.537 nan 8.240 nan 0.000 0.435 161 A N 1.060 123.895 122.820 0.025 0.000 1.933 161 A HA 0.019 4.345 4.320 0.010 0.000 0.218 161 A C 2.304 179.923 177.584 0.057 0.000 1.175 161 A CA 1.188 53.243 52.037 0.031 0.000 0.628 161 A CB -0.818 18.203 19.000 0.034 0.000 0.814 161 A HN 0.477 nan 8.150 nan 0.000 0.444 162 L N -0.842 120.450 121.223 0.114 0.000 2.056 162 L HA -0.182 4.164 4.340 0.010 0.000 0.207 162 L C 2.566 179.557 176.870 0.201 0.000 1.078 162 L CA 1.637 56.611 54.840 0.224 0.000 0.749 162 L CB -0.393 41.828 42.059 0.269 0.000 0.901 162 L HN 0.333 nan 8.230 nan 0.000 0.433 163 K N -0.207 120.259 120.400 0.111 0.000 2.097 163 K HA -0.212 4.114 4.320 0.010 0.000 0.205 163 K C 1.701 178.332 176.600 0.052 0.000 1.050 163 K CA 1.667 58.003 56.287 0.081 0.000 0.938 163 K CB -0.162 32.359 32.500 0.034 0.000 0.718 163 K HN 0.249 nan 8.250 nan 0.000 0.442 164 D N 1.070 121.484 120.400 0.023 0.000 2.117 164 D HA -0.176 4.469 4.640 0.010 0.000 0.198 164 D C 1.918 178.193 176.300 -0.040 0.000 0.982 164 D CA 1.313 55.309 54.000 -0.007 0.000 0.828 164 D CB 0.198 40.990 40.800 -0.014 0.000 0.967 164 D HN 0.039 nan 8.370 nan 0.000 0.464 165 K N -1.566 118.783 120.400 -0.086 0.000 2.076 165 K HA -0.097 4.229 4.320 0.010 0.000 0.204 165 K C 1.146 177.559 176.600 -0.313 0.000 1.051 165 K CA 0.878 57.008 56.287 -0.262 0.000 0.949 165 K CB -0.018 32.210 32.500 -0.453 0.000 0.726 165 K HN 0.234 nan 8.250 nan 0.000 0.443 166 Y N -0.382 119.930 120.300 0.020 0.000 2.442 166 Y HA 0.308 4.863 4.550 0.009 0.000 0.250 166 Y C 0.712 176.623 175.900 0.018 0.000 1.113 166 Y CA 0.308 58.421 58.100 0.022 0.000 1.273 166 Y CB 1.315 39.793 38.460 0.030 0.000 1.138 166 Y HN 0.272 nan 8.280 nan 0.000 0.522 167 G N -0.403 108.480 108.800 0.139 0.000 2.662 167 G HA2 -0.169 3.797 3.960 0.010 0.000 0.686 167 G HA3 -0.169 3.797 3.960 0.010 0.000 0.686 167 G C 0.367 175.318 174.900 0.085 0.000 1.271 167 G CA -0.525 44.629 45.100 0.089 0.000 0.816 167 G HN -0.078 nan 8.290 nan 0.000 0.608 168 V N 0.535 120.480 119.914 0.053 0.000 2.261 168 V HA -0.158 3.968 4.120 0.010 0.000 0.246 168 V C 3.048 179.167 176.094 0.043 0.000 1.047 168 V CA 3.284 65.608 62.300 0.039 0.000 1.015 168 V CB -0.791 31.045 31.823 0.023 0.000 0.642 168 V HN 1.174 nan 8.190 nan 0.000 0.446 169 S N -1.230 114.495 115.700 0.042 0.000 2.345 169 S HA -0.279 4.197 4.470 0.010 0.000 0.220 169 S C 2.116 176.741 174.600 0.041 0.000 1.031 169 S CA 2.118 60.340 58.200 0.037 0.000 0.996 169 S CB -0.270 62.948 63.200 0.031 0.000 0.882 169 S HN 0.647 nan 8.310 nan 0.000 0.445 170 Q N -0.127 119.704 119.800 0.052 0.000 2.119 170 Q HA -0.024 4.322 4.340 0.010 0.000 0.201 170 Q C 2.110 178.123 176.000 0.022 0.000 0.972 170 Q CA 1.396 57.214 55.803 0.025 0.000 0.847 170 Q CB -0.710 28.054 28.738 0.043 0.000 0.903 170 Q HN 0.665 nan 8.270 nan 0.000 0.433 171 G N 0.948 109.813 108.800 0.108 0.000 2.418 171 G HA2 -0.309 3.657 3.960 0.010 0.000 0.217 171 G HA3 -0.309 3.657 3.960 0.010 0.000 0.217 171 G C 1.311 176.275 174.900 0.106 0.000 1.158 171 G CA 1.021 46.207 45.100 0.144 0.000 0.771 171 G HN 0.365 nan 8.290 nan 0.000 0.545 172 M N 1.394 121.040 119.600 0.075 0.000 2.132 172 M HA 0.221 4.707 4.480 0.010 0.000 0.263 172 M C 2.628 179.006 176.300 0.130 0.000 1.065 172 M CA 1.703 57.055 55.300 0.087 0.000 1.122 172 M CB -0.297 32.330 32.600 0.045 0.000 1.365 172 M HN 0.207 nan 8.290 nan 0.000 0.411 173 A N -1.115 121.747 122.820 0.070 0.000 1.930 173 A HA -0.051 4.275 4.320 0.010 0.000 0.217 173 A C 2.111 179.712 177.584 0.029 0.000 1.175 173 A CA 1.754 53.821 52.037 0.049 0.000 0.627 173 A CB -1.063 17.943 19.000 0.010 0.000 0.815 173 A HN 0.379 nan 8.150 nan 0.000 0.443 174 V N -1.409 118.493 119.914 -0.019 0.000 2.453 174 V HA -0.176 3.950 4.120 0.010 0.000 0.247 174 V C 2.203 178.330 176.094 0.054 0.000 1.048 174 V CA 1.746 64.006 62.300 -0.067 0.000 1.049 174 V CB -0.905 30.762 31.823 -0.260 0.000 0.672 174 V HN 0.630 nan 8.190 nan 0.000 0.457 175 F N 1.962 121.903 119.950 -0.015 0.000 2.126 175 F HA -0.190 4.343 4.527 0.010 0.000 0.299 175 F C 2.159 177.967 175.800 0.012 0.000 1.096 175 F CA 1.816 59.816 58.000 -0.000 0.000 1.255 175 F CB -0.239 38.766 39.000 0.010 0.000 0.997 175 F HN 0.199 nan 8.300 nan 0.000 0.479 176 N N 0.172 118.959 118.700 0.144 0.000 2.459 176 N HA -0.155 4.591 4.740 0.010 0.000 0.181 176 N C 1.709 177.283 175.510 0.106 0.000 1.046 176 N CA 0.865 53.980 53.050 0.107 0.000 0.904 176 N CB -0.365 38.217 38.487 0.157 0.000 0.964 176 N HN 0.564 nan 8.380 nan 0.000 0.444 177 Q N -0.091 119.749 119.800 0.066 0.000 2.250 177 Q HA 0.123 4.469 4.340 0.010 0.000 0.200 177 Q C 1.532 177.586 176.000 0.090 0.000 0.941 177 Q CA 0.509 56.381 55.803 0.115 0.000 0.872 177 Q CB 0.268 29.031 28.738 0.041 0.000 0.965 177 Q HN 0.299 nan 8.270 nan 0.000 0.480 178 L N -0.180 120.982 121.223 -0.101 0.000 2.298 178 L HA 0.124 4.470 4.340 0.010 0.000 0.209 178 L C 0.952 177.520 176.870 -0.503 0.000 1.084 178 L CA 0.500 55.196 54.840 -0.240 0.000 0.816 178 L CB 0.409 42.341 42.059 -0.211 0.000 0.967 178 L HN -0.086 nan 8.230 nan 0.000 0.460 179 K N 0.634 120.674 120.400 -0.600 0.000 3.253 179 K HA 0.130 4.456 4.320 0.010 0.000 0.174 179 K C -0.954 175.336 176.600 -0.517 0.000 1.071 179 K CA -0.689 55.150 56.287 -0.747 0.000 0.836 179 K CB -0.185 31.761 32.500 -0.923 0.000 0.922 179 K HN 0.087 nan 8.250 nan 0.000 0.565 180 W N 1.603 122.785 121.300 -0.197 0.000 2.187 180 W HA 0.142 4.808 4.660 0.011 0.000 0.348 180 W C 0.783 177.253 176.519 -0.082 0.000 1.282 180 W CA -0.651 56.629 57.345 -0.109 0.000 1.271 180 W CB 0.189 29.607 29.460 -0.071 0.000 1.170 180 W HN 0.229 nan 8.180 nan 0.000 0.583 181 L N 2.519 123.892 121.223 0.250 0.000 2.102 181 L HA 0.078 4.424 4.340 0.010 0.000 0.202 181 L C 0.519 177.512 176.870 0.204 0.000 1.076 181 L CA 0.943 55.871 54.840 0.147 0.000 0.761 181 L CB -0.185 41.953 42.059 0.131 0.000 0.921 181 L HN 0.475 nan 8.230 nan 0.000 0.444 182 V N -3.099 116.951 119.914 0.226 0.000 3.078 182 V HA 0.454 4.580 4.120 0.010 0.000 0.311 182 V C -1.062 175.014 176.094 -0.030 0.000 1.138 182 V CA -0.840 61.553 62.300 0.154 0.000 1.007 182 V CB 1.610 33.491 31.823 0.097 0.000 1.045 182 V HN 0.281 nan 8.190 nan 0.000 0.432 183 N N 2.681 121.261 118.700 -0.199 0.000 2.504 183 N HA 0.508 5.254 4.740 0.010 0.000 0.280 183 N C -2.027 173.333 175.510 -0.251 0.000 1.052 183 N CA -1.676 51.076 53.050 -0.496 0.000 0.887 183 N CB 2.788 40.625 38.487 -1.084 0.000 1.323 183 N HN 0.583 nan 8.380 nan 0.000 0.509 184 P HA -0.051 nan 4.420 nan 0.000 0.225 184 P C 0.597 177.836 177.300 -0.101 0.000 1.148 184 P CA 0.831 63.870 63.100 -0.102 0.000 0.779 184 P CB 0.367 32.022 31.700 -0.074 0.000 0.780 185 S N -0.301 115.309 115.700 -0.150 0.000 2.489 185 S HA 0.146 4.622 4.470 0.010 0.000 0.228 185 S C 1.239 175.788 174.600 -0.085 0.000 0.995 185 S CA 0.153 58.283 58.200 -0.118 0.000 0.934 185 S CB -0.567 62.542 63.200 -0.152 0.000 0.771 185 S HN 0.257 nan 8.310 nan 0.000 0.522 186 A N 3.159 125.928 122.820 -0.086 0.000 2.548 186 A HA 0.313 4.639 4.320 0.010 0.000 0.247 186 A C -2.445 175.129 177.584 -0.017 0.000 1.067 186 A CA -0.901 51.117 52.037 -0.032 0.000 0.757 186 A CB -0.328 18.671 19.000 -0.002 0.000 0.996 186 A HN 0.113 nan 8.150 nan 0.000 0.504 187 P HA 0.206 nan 4.420 nan 0.000 0.267 187 P C -0.088 177.211 177.300 -0.002 0.000 1.205 187 P CA 0.397 63.494 63.100 -0.005 0.000 0.765 187 P CB 0.729 32.427 31.700 -0.002 0.000 0.828 188 T N -0.975 113.578 114.554 -0.002 0.000 2.829 188 T HA 0.268 4.624 4.350 0.010 0.000 0.280 188 T C 1.148 175.848 174.700 -0.001 0.000 0.999 188 T CA -0.550 61.550 62.100 -0.001 0.000 0.983 188 T CB 0.895 69.765 68.868 0.004 0.000 0.968 188 T HN 0.118 nan 8.240 nan 0.000 0.446 189 T N 2.632 117.185 114.554 -0.003 0.000 2.720 189 T HA 0.017 4.373 4.350 0.010 0.000 0.268 189 T C 0.859 175.561 174.700 0.003 0.000 1.037 189 T CA 1.134 63.233 62.100 -0.003 0.000 1.144 189 T CB -0.423 68.441 68.868 -0.006 0.000 0.864 189 T HN 0.616 nan 8.240 nan 0.000 0.444 190 I N 1.420 121.994 120.570 0.007 0.000 2.342 190 I HA 0.417 4.593 4.170 0.010 0.000 0.291 190 I C 0.459 176.584 176.117 0.014 0.000 1.010 190 I CA -1.019 60.289 61.300 0.013 0.000 1.308 190 I CB 1.134 39.148 38.000 0.022 0.000 1.400 190 I HN 0.096 nan 8.210 nan 0.000 0.488 191 A N 5.263 128.090 122.820 0.012 0.000 2.386 191 A HA 0.160 4.486 4.320 0.010 0.000 0.248 191 A C 1.128 178.720 177.584 0.015 0.000 1.082 191 A CA -0.279 51.764 52.037 0.010 0.000 0.789 191 A CB 0.856 19.860 19.000 0.007 0.000 1.025 191 A HN 0.686 nan 8.150 nan 0.000 0.490 192 V N 1.552 121.474 119.914 0.013 0.000 2.594 192 V HA -0.262 3.864 4.120 0.010 0.000 0.253 192 V C 2.480 178.583 176.094 0.015 0.000 1.069 192 V CA 2.750 65.059 62.300 0.016 0.000 1.082 192 V CB -0.848 30.981 31.823 0.011 0.000 0.680 192 V HN 1.068 nan 8.190 nan 0.000 0.469 193 Q N -1.133 118.673 119.800 0.011 0.000 2.224 193 Q HA -0.196 4.150 4.340 0.010 0.000 0.203 193 Q C 1.771 177.778 176.000 0.012 0.000 0.970 193 Q CA 1.693 57.502 55.803 0.009 0.000 0.865 193 Q CB -0.347 28.395 28.738 0.007 0.000 0.922 193 Q HN 0.620 nan 8.270 nan 0.000 0.445 194 E N 1.259 121.468 120.200 0.015 0.000 2.028 194 E HA -0.014 4.342 4.350 0.010 0.000 0.190 194 E C 0.780 177.393 176.600 0.023 0.000 0.984 194 E CA 1.266 57.677 56.400 0.018 0.000 0.800 194 E CB 0.274 29.985 29.700 0.019 0.000 0.758 194 E HN 0.504 nan 8.360 nan 0.000 0.448 195 S N 0.212 115.929 115.700 0.029 0.000 2.633 195 S HA 0.370 4.845 4.470 0.010 0.000 0.271 195 S C -1.065 173.567 174.600 0.053 0.000 1.112 195 S CA -1.161 57.063 58.200 0.039 0.000 0.828 195 S CB 1.535 64.763 63.200 0.047 0.000 1.086 195 S HN 0.243 nan 8.310 nan 0.000 0.461 196 N N -0.089 118.650 118.700 0.066 0.000 2.455 196 N HA 0.368 5.113 4.740 0.010 0.000 0.278 196 N C -1.812 173.788 175.510 0.150 0.000 1.291 196 N CA -0.604 52.505 53.050 0.099 0.000 0.780 196 N CB 1.329 39.861 38.487 0.075 0.000 1.520 196 N HN 0.669 nan 8.380 nan 0.000 0.486 197 Y N 1.701 122.026 120.300 0.043 0.000 2.377 197 Y HA 0.272 4.828 4.550 0.011 0.000 0.330 197 Y C -1.242 174.688 175.900 0.049 0.000 1.108 197 Y CA -1.221 56.914 58.100 0.058 0.000 1.308 197 Y CB 0.904 39.420 38.460 0.093 0.000 1.216 197 Y HN 0.471 nan 8.280 nan 0.000 0.518 198 P HA 0.092 nan 4.420 nan 0.000 0.261 198 P C -0.689 176.459 177.300 -0.252 0.000 1.268 198 P CA 0.555 63.529 63.100 -0.211 0.000 0.833 198 P CB 0.477 32.060 31.700 -0.195 0.000 1.231 199 L N 0.333 121.330 121.223 -0.376 0.000 2.325 199 L HA 0.400 4.746 4.340 0.010 0.000 0.279 199 L C 0.507 177.263 176.870 -0.190 0.000 1.054 199 L CA -0.718 53.922 54.840 -0.334 0.000 0.804 199 L CB 1.340 43.117 42.059 -0.470 0.000 1.200 199 L HN -0.251 nan 8.230 nan 0.000 0.436 200 K N 2.400 122.632 120.400 -0.279 0.000 2.207 200 K HA 0.624 4.950 4.320 0.010 0.000 0.255 200 K C -1.345 175.051 176.600 -0.341 0.000 0.941 200 K CA -0.474 55.734 56.287 -0.132 0.000 0.825 200 K CB 1.950 34.421 32.500 -0.049 0.000 1.119 200 K HN 0.176 nan 8.250 nan 0.000 0.430 201 F N 0.714 120.709 119.950 0.074 0.000 2.492 201 F HA 0.257 4.791 4.527 0.011 0.000 0.327 201 F C 0.870 176.708 175.800 0.064 0.000 1.079 201 F CA -1.000 57.044 58.000 0.073 0.000 0.967 201 F CB 1.139 40.194 39.000 0.092 0.000 1.169 201 F HN 0.459 nan 8.300 nan 0.000 0.472 202 N N 2.214 121.047 118.700 0.221 0.000 2.458 202 N HA -0.018 4.728 4.740 0.010 0.000 0.258 202 N C -0.335 175.282 175.510 0.178 0.000 1.219 202 N CA 0.249 53.390 53.050 0.153 0.000 0.902 202 N CB 0.723 39.277 38.487 0.112 0.000 1.076 202 N HN 0.840 nan 8.380 nan 0.000 0.455 203 Q N 1.459 121.345 119.800 0.143 0.000 2.129 203 Q HA 0.117 4.463 4.340 0.010 0.000 0.274 203 Q C -0.419 175.658 176.000 0.128 0.000 0.854 203 Q CA -0.262 55.633 55.803 0.154 0.000 1.123 203 Q CB -0.096 28.738 28.738 0.161 0.000 1.226 203 Q HN 0.712 nan 8.270 nan 0.000 0.454 204 Q N -0.238 119.616 119.800 0.089 0.000 2.074 204 Q HA 0.233 4.578 4.340 0.010 0.000 0.265 204 Q C -0.367 175.644 176.000 0.018 0.000 0.855 204 Q CA -0.582 55.254 55.803 0.055 0.000 1.083 204 Q CB 0.147 28.911 28.738 0.045 0.000 1.260 204 Q HN 0.177 nan 8.270 nan 0.000 0.427 205 N N 0.378 119.087 118.700 0.014 0.000 2.727 205 N HA -0.186 4.560 4.740 0.010 0.000 0.249 205 N C -0.460 175.049 175.510 -0.002 0.000 1.048 205 N CA 1.030 54.071 53.050 -0.015 0.000 0.714 205 N CB -1.294 37.147 38.487 -0.076 0.000 0.959 205 N HN 0.474 nan 8.380 nan 0.000 0.544 206 S N -0.508 115.204 115.700 0.019 0.000 2.515 206 S HA -0.139 4.337 4.470 0.010 0.000 0.231 206 S C 1.809 176.417 174.600 0.013 0.000 0.987 206 S CA 0.808 59.017 58.200 0.016 0.000 0.936 206 S CB -0.021 63.193 63.200 0.024 0.000 0.766 206 S HN 0.685 nan 8.310 nan 0.000 0.528 207 Q N 1.435 121.244 119.800 0.014 0.000 2.234 207 Q HA -0.136 4.210 4.340 0.010 0.000 0.206 207 Q C 1.244 177.245 176.000 0.002 0.000 0.980 207 Q CA 1.765 57.574 55.803 0.011 0.000 0.869 207 Q CB -1.145 27.602 28.738 0.014 0.000 0.912 207 Q HN 0.631 nan 8.270 nan 0.000 0.436 208 T N -3.155 111.396 114.554 -0.005 0.000 3.182 208 T HA 0.694 5.050 4.350 0.010 0.000 0.277 208 T C 0.568 175.263 174.700 -0.008 0.000 1.013 208 T CA -0.052 62.042 62.100 -0.009 0.000 0.900 208 T CB 0.514 69.372 68.868 -0.017 0.000 1.098 208 T HN 0.408 nan 8.240 nan 0.000 0.543 209 A N 0.000 122.817 122.820 -0.004 0.000 2.254 209 A HA 0.000 4.326 4.320 0.010 0.000 0.244 209 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 209 A CB 0.000 19.001 19.000 0.002 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486