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 3gwc_1_C DATA FIRST_RESID 2 DATA SEQUENCE AETAPLRVQL IAKTDFLAPP DVPWTTDADG GPALVEFAGR ACYQSWSKPN DATA SEQUENCE PKTATNAGYL RHIIDVGHFS VLEHASVSFY ITGISRSCTH ELIRHRHFSY DATA SEQUENCE SQLSQRYVPE KDSRVVVPPG MEDDADLRHI LTEAADAARA TYSELLAKLE DATA SEQUENCE AKFADQPNAI LRRKQARQAA RAVLPNATET RIVVTGNYRA WRHFIAMRAS DATA SEQUENCE EHADVEIRRL AIECLRQLAA VAPAVFADFE VTTLADGTEV ATS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 3 E N 2.311 122.496 120.200 -0.025 0.000 2.344 3 E HA 0.340 4.690 4.350 0.000 0.000 0.270 3 E C 0.096 176.683 176.600 -0.023 0.000 1.021 3 E CA 0.735 57.124 56.400 -0.019 0.000 0.887 3 E CB 1.005 30.697 29.700 -0.013 0.000 0.997 3 E HN 0.548 nan 8.360 nan 0.000 0.429 4 T N -1.149 113.394 114.554 -0.019 0.000 2.902 4 T HA 0.678 5.028 4.350 0.000 0.000 0.283 4 T C -0.234 174.455 174.700 -0.018 0.000 1.009 4 T CA -1.064 61.024 62.100 -0.020 0.000 1.051 4 T CB 1.764 70.622 68.868 -0.017 0.000 0.999 4 T HN 0.381 nan 8.240 nan 0.000 0.474 5 A N 4.111 126.918 122.820 -0.022 0.000 2.304 5 A HA 0.755 5.075 4.320 0.000 0.000 0.314 5 A C -2.527 175.041 177.584 -0.027 0.000 1.187 5 A CA -1.836 50.186 52.037 -0.024 0.000 0.810 5 A CB 0.611 19.593 19.000 -0.030 0.000 1.183 5 A HN 0.748 nan 8.150 nan 0.000 0.487 6 P HA 0.311 nan 4.420 nan 0.000 0.276 6 P C -0.270 177.007 177.300 -0.038 0.000 1.244 6 P CA -0.538 62.546 63.100 -0.027 0.000 0.801 6 P CB 0.838 32.524 31.700 -0.022 0.000 1.006 7 L N 2.353 123.551 121.223 -0.040 0.000 2.499 7 L HA 0.172 4.512 4.340 0.000 0.000 0.273 7 L C 0.405 177.239 176.870 -0.060 0.000 1.195 7 L CA 0.745 55.553 54.840 -0.053 0.000 0.882 7 L CB -0.516 41.512 42.059 -0.050 0.000 1.133 7 L HN 0.446 nan 8.230 nan 0.000 0.483 8 R N 3.404 123.857 120.500 -0.077 0.000 2.574 8 R HA 0.723 5.063 4.340 0.000 0.000 0.288 8 R C -1.957 174.286 176.300 -0.095 0.000 1.004 8 R CA -0.657 55.399 56.100 -0.072 0.000 0.895 8 R CB 1.704 31.973 30.300 -0.053 0.000 1.191 8 R HN 0.496 nan 8.270 nan 0.000 0.444 9 V N 4.812 124.673 119.914 -0.089 0.000 2.407 9 V HA 0.390 4.510 4.120 0.000 0.000 0.291 9 V C -0.726 175.378 176.094 0.016 0.000 1.018 9 V CA -0.661 61.575 62.300 -0.107 0.000 0.842 9 V CB 1.612 33.270 31.823 -0.275 0.000 0.996 9 V HN 0.763 nan 8.190 nan 0.000 0.426 10 Q N 4.007 123.895 119.800 0.146 0.000 2.325 10 Q HA 0.530 4.870 4.340 0.000 0.000 0.270 10 Q C -0.750 175.441 176.000 0.318 0.000 1.020 10 Q CA -0.641 55.285 55.803 0.205 0.000 0.785 10 Q CB 3.060 31.908 28.738 0.185 0.000 1.259 10 Q HN 0.685 nan 8.270 nan 0.000 0.452 11 L N 5.207 126.584 121.223 0.256 0.000 2.433 11 L HA 0.147 4.487 4.340 0.000 0.000 0.275 11 L C 0.677 177.535 176.870 -0.021 0.000 1.128 11 L CA 0.269 55.119 54.840 0.017 0.000 0.875 11 L CB 0.288 42.311 42.059 -0.061 0.000 1.171 11 L HN 0.803 nan 8.230 nan 0.000 0.463 12 I N 2.072 122.607 120.570 -0.059 0.000 4.181 12 I HA 0.556 4.726 4.170 0.000 0.000 0.331 12 I C 0.352 176.436 176.117 -0.055 0.000 1.312 12 I CA -0.065 61.220 61.300 -0.026 0.000 1.146 12 I CB 0.464 38.471 38.000 0.012 0.000 1.074 12 I HN 0.535 nan 8.210 nan 0.000 0.402 13 A N 1.927 124.686 122.820 -0.102 0.000 2.589 13 A HA 0.749 5.069 4.320 0.000 0.000 0.296 13 A C -1.107 176.425 177.584 -0.086 0.000 1.062 13 A CA -0.664 51.331 52.037 -0.070 0.000 0.686 13 A CB 1.475 20.450 19.000 -0.043 0.000 1.282 13 A HN 0.353 nan 8.150 nan 0.000 0.404 14 K N -0.035 120.345 120.400 -0.034 0.000 2.548 14 K HA 0.717 5.037 4.320 0.000 0.000 0.282 14 K C -0.873 175.745 176.600 0.029 0.000 1.006 14 K CA -0.756 55.532 56.287 0.001 0.000 0.892 14 K CB 1.149 33.657 32.500 0.014 0.000 1.499 14 K HN 0.409 nan 8.250 nan 0.000 0.433 15 T N 1.426 116.009 114.554 0.048 0.000 2.928 15 T HA 0.009 4.360 4.350 0.000 0.000 0.305 15 T C -0.648 174.107 174.700 0.093 0.000 1.035 15 T CA 0.437 62.574 62.100 0.062 0.000 1.145 15 T CB 0.260 69.160 68.868 0.054 0.000 0.963 15 T HN 0.494 nan 8.240 nan 0.000 0.545 16 D N 1.908 122.363 120.400 0.092 0.000 2.349 16 D HA 0.311 4.951 4.640 0.000 0.000 0.232 16 D C -1.234 175.155 176.300 0.148 0.000 1.071 16 D CA -0.739 53.322 54.000 0.102 0.000 0.832 16 D CB 0.419 41.248 40.800 0.048 0.000 1.086 16 D HN 0.284 nan 8.370 nan 0.000 0.504 17 F N 4.451 124.411 119.950 0.015 0.000 2.436 17 F HA 0.507 5.034 4.527 0.000 0.000 0.340 17 F C -1.241 174.551 175.800 -0.013 0.000 1.113 17 F CA -0.958 57.045 58.000 0.005 0.000 1.022 17 F CB 0.834 39.862 39.000 0.047 0.000 1.128 17 F HN 0.251 nan 8.300 nan 0.000 0.466 18 L N 7.008 127.725 121.223 -0.843 0.000 2.388 18 L HA 0.575 4.915 4.340 0.000 0.000 0.267 18 L C -0.042 176.238 176.870 -0.984 0.000 0.995 18 L CA -0.906 53.526 54.840 -0.681 0.000 0.864 18 L CB 1.221 43.069 42.059 -0.350 0.000 1.216 18 L HN 0.778 nan 8.230 nan 0.000 0.430 19 A N 4.602 126.871 122.820 -0.920 0.000 2.477 19 A HA 0.532 4.852 4.320 0.000 0.000 0.246 19 A C -2.033 175.344 177.584 -0.345 0.000 1.078 19 A CA -0.775 50.906 52.037 -0.593 0.000 0.770 19 A CB -0.443 18.554 19.000 -0.004 0.000 1.011 19 A HN 0.461 nan 8.150 nan 0.000 0.494 20 P HA 0.237 nan 4.420 nan 0.000 0.276 20 P C -2.112 175.120 177.300 -0.114 0.000 1.235 20 P CA -1.229 61.740 63.100 -0.219 0.000 0.772 20 P CB 0.517 32.086 31.700 -0.219 0.000 0.871 21 P HA -0.201 nan 4.420 nan 0.000 0.218 21 P C 0.292 177.562 177.300 -0.051 0.000 1.165 21 P CA 1.726 64.787 63.100 -0.066 0.000 0.922 21 P CB -0.045 31.619 31.700 -0.061 0.000 0.794 22 D N -1.414 118.953 120.400 -0.056 0.000 2.491 22 D HA 0.128 4.768 4.640 0.000 0.000 0.228 22 D C -0.363 175.886 176.300 -0.086 0.000 1.183 22 D CA 0.045 54.014 54.000 -0.052 0.000 0.827 22 D CB -0.036 40.742 40.800 -0.038 0.000 0.989 22 D HN 0.012 nan 8.370 nan 0.000 0.494 23 V N 2.908 122.748 119.914 -0.123 0.000 2.370 23 V HA 0.250 4.370 4.120 0.000 0.000 0.283 23 V C -1.942 174.058 176.094 -0.158 0.000 1.023 23 V CA -1.494 60.633 62.300 -0.288 0.000 0.857 23 V CB 1.919 33.452 31.823 -0.484 0.000 0.985 23 V HN -0.000 nan 8.190 nan 0.000 0.443 24 P HA 0.133 nan 4.420 nan 0.000 0.230 24 P C -0.878 176.550 177.300 0.213 0.000 1.791 24 P CA 0.109 63.240 63.100 0.051 0.000 1.020 24 P CB -0.207 31.541 31.700 0.080 0.000 1.977 25 W N 2.601 123.892 121.300 -0.015 0.000 3.296 25 W HA 0.529 5.189 4.660 0.000 0.000 0.314 25 W C -1.445 175.135 176.519 0.102 0.000 1.238 25 W CA -0.143 57.266 57.345 0.106 0.000 1.193 25 W CB 1.860 31.463 29.460 0.238 0.000 1.383 25 W HN 0.146 nan 8.180 nan 0.000 0.545 26 T N 1.206 115.202 114.554 -0.930 0.000 2.821 26 T HA 0.786 5.136 4.350 0.000 0.000 0.306 26 T C -1.167 172.792 174.700 -1.235 0.000 1.313 26 T CA -0.586 60.870 62.100 -1.074 0.000 1.012 26 T CB 1.867 70.478 68.868 -0.427 0.000 1.298 26 T HN 0.637 nan 8.240 nan 0.000 0.502 27 T N -0.198 113.863 114.554 -0.823 0.000 2.762 27 T HA 0.476 4.826 4.350 0.000 0.000 0.301 27 T C -1.266 173.329 174.700 -0.176 0.000 1.299 27 T CA -0.362 61.495 62.100 -0.403 0.000 1.005 27 T CB 1.574 70.320 68.868 -0.204 0.000 1.377 27 T HN 0.873 nan 8.240 nan 0.000 0.504 28 D N 0.803 121.164 120.400 -0.065 0.000 2.889 28 D HA 0.524 5.164 4.640 0.000 0.000 0.243 28 D C -0.021 176.293 176.300 0.023 0.000 1.270 28 D CA -0.381 53.608 54.000 -0.018 0.000 0.838 28 D CB -0.133 40.665 40.800 -0.002 0.000 1.040 28 D HN 0.636 nan 8.370 nan 0.000 0.480 29 A N 0.451 123.291 122.820 0.035 0.000 2.602 29 A HA 0.629 4.949 4.320 0.000 0.000 0.290 29 A C -1.412 176.230 177.584 0.097 0.000 1.114 29 A CA -0.796 51.284 52.037 0.072 0.000 0.683 29 A CB 1.761 20.818 19.000 0.095 0.000 1.281 29 A HN 0.240 nan 8.150 nan 0.000 0.416 30 D N -1.067 119.404 120.400 0.118 0.000 2.727 30 D HA 0.742 5.382 4.640 0.000 0.000 0.264 30 D C 0.732 177.132 176.300 0.167 0.000 1.101 30 D CA 0.264 54.371 54.000 0.178 0.000 1.122 30 D CB 0.166 41.060 40.800 0.156 0.000 1.390 30 D HN 1.975 nan 8.370 nan 0.000 0.606 31 G N -1.211 107.723 108.800 0.225 0.000 2.575 31 G HA2 -0.093 3.867 3.960 0.000 0.000 0.267 31 G HA3 -0.093 3.867 3.960 0.000 0.000 0.267 31 G C 1.020 176.005 174.900 0.141 0.000 1.264 31 G CA 1.021 46.236 45.100 0.191 0.000 0.935 31 G HN 1.205 nan 8.290 nan 0.000 0.568 32 G N 0.359 109.251 108.800 0.153 0.000 2.469 32 G HA2 0.035 3.995 3.960 0.000 0.000 0.219 32 G HA3 0.035 3.995 3.960 0.000 0.000 0.219 32 G C 0.162 175.172 174.900 0.182 0.000 1.150 32 G CA 2.282 47.457 45.100 0.124 0.000 0.763 32 G HN 0.693 nan 8.290 nan 0.000 0.561 33 P HA -0.013 nan 4.420 nan 0.000 0.217 33 P C 2.180 179.547 177.300 0.110 0.000 1.150 33 P CA 1.873 65.118 63.100 0.242 0.000 0.832 33 P CB -0.119 31.708 31.700 0.212 0.000 0.787 34 A N -0.598 122.214 122.820 -0.013 0.000 1.930 34 A HA -0.163 4.157 4.320 0.000 0.000 0.217 34 A C 2.097 179.352 177.584 -0.548 0.000 1.175 34 A CA 1.370 53.310 52.037 -0.161 0.000 0.627 34 A CB -1.628 17.265 19.000 -0.179 0.000 0.815 34 A HN 0.165 nan 8.150 nan 0.000 0.443 35 L N -0.066 120.711 121.223 -0.744 0.000 2.056 35 L HA -0.079 4.261 4.340 0.000 0.000 0.207 35 L C 2.303 179.092 176.870 -0.135 0.000 1.078 35 L CA 1.870 56.345 54.840 -0.607 0.000 0.749 35 L CB -0.610 41.344 42.059 -0.174 0.000 0.901 35 L HN 0.127 nan 8.230 nan 0.000 0.433 36 V N 0.068 119.982 119.914 -0.000 0.000 2.343 36 V HA -0.292 3.828 4.120 0.000 0.000 0.247 36 V C 2.625 178.802 176.094 0.139 0.000 1.051 36 V CA 2.001 64.383 62.300 0.138 0.000 1.036 36 V CB -0.668 31.303 31.823 0.248 0.000 0.654 36 V HN 0.645 nan 8.190 nan 0.000 0.451 37 E N -0.307 119.956 120.200 0.105 0.000 2.047 37 E HA -0.264 4.086 4.350 0.000 0.000 0.191 37 E C 2.145 178.607 176.600 -0.229 0.000 0.987 37 E CA 1.534 57.932 56.400 -0.002 0.000 0.799 37 E CB -0.248 29.493 29.700 0.069 0.000 0.752 37 E HN 0.533 nan 8.360 nan 0.000 0.449 38 F N 1.340 121.039 119.950 -0.418 0.000 2.065 38 F HA -0.241 4.286 4.527 0.000 0.000 0.298 38 F C 2.157 177.809 175.800 -0.246 0.000 1.112 38 F CA 2.043 59.700 58.000 -0.572 0.000 1.212 38 F CB -0.559 38.180 39.000 -0.435 0.000 0.975 38 F HN 0.125 nan 8.300 nan 0.000 0.476 39 A N 0.195 122.991 122.820 -0.039 0.000 1.902 39 A HA -0.057 4.263 4.320 0.000 0.000 0.217 39 A C 2.497 180.013 177.584 -0.114 0.000 1.181 39 A CA 1.696 53.655 52.037 -0.129 0.000 0.623 39 A CB -1.838 16.986 19.000 -0.293 0.000 0.818 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 G N -0.542 108.268 108.800 0.017 0.000 2.446 40 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 40 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 40 G C 1.759 176.698 174.900 0.066 0.000 1.168 40 G CA 0.939 46.148 45.100 0.181 0.000 0.771 40 G HN 0.566 nan 8.290 nan 0.000 0.551 41 R N 0.402 120.740 120.500 -0.270 0.000 2.148 41 R HA 0.134 4.474 4.340 0.000 0.000 0.223 41 R C 2.964 178.693 176.300 -0.952 0.000 1.088 41 R CA 0.752 56.512 56.100 -0.567 0.000 0.985 41 R CB -0.265 29.507 30.300 -0.880 0.000 0.880 41 R HN 0.356 nan 8.270 nan 0.000 0.451 42 A N 0.825 123.137 122.820 -0.847 0.000 1.978 42 A HA -0.190 4.130 4.320 0.000 0.000 0.220 42 A C 2.315 179.639 177.584 -0.433 0.000 1.170 42 A CA 1.381 53.053 52.037 -0.608 0.000 0.636 42 A CB -0.769 18.058 19.000 -0.288 0.000 0.810 42 A HN 0.436 nan 8.150 nan 0.000 0.448 43 C N -2.353 116.696 119.300 -0.418 0.000 2.411 43 C HA -0.118 4.342 4.460 0.000 0.000 0.279 43 C C 1.870 176.386 174.990 -0.789 0.000 1.288 43 C CA 0.989 59.643 59.018 -0.606 0.000 1.764 43 C CB -1.574 25.678 27.740 -0.812 0.000 1.974 43 C HN 0.742 nan 8.230 nan 0.000 0.498 44 Y N -1.160 118.975 120.300 -0.275 0.000 2.500 44 Y HA 0.210 4.760 4.550 -0.000 0.000 0.246 44 Y C 1.003 176.689 175.900 -0.357 0.000 1.146 44 Y CA -0.259 57.694 58.100 -0.244 0.000 1.230 44 Y CB -0.521 37.836 38.460 -0.172 0.000 1.214 44 Y HN 0.108 nan 8.280 nan 0.000 0.526 45 Q N 0.668 120.175 119.800 -0.488 0.000 2.434 45 Q HA -0.200 4.140 4.340 0.000 0.000 0.299 45 Q C 0.472 175.984 176.000 -0.814 0.000 1.286 45 Q CA 1.145 56.467 55.803 -0.801 0.000 0.872 45 Q CB -2.064 26.518 28.738 -0.259 0.000 1.193 45 Q HN 0.581 nan 8.270 nan 0.000 0.466 46 S N -2.757 112.488 115.700 -0.759 0.000 2.994 46 S HA 0.186 4.656 4.470 0.000 0.000 0.247 46 S C 0.871 175.328 174.600 -0.239 0.000 1.323 46 S CA -0.694 57.294 58.200 -0.353 0.000 1.246 46 S CB -0.593 62.499 63.200 -0.180 0.000 0.994 46 S HN 0.445 nan 8.310 nan 0.000 0.484 47 W N 1.529 122.842 121.300 0.021 0.000 2.402 47 W HA -0.094 4.566 4.660 0.000 0.000 0.286 47 W C 2.656 179.290 176.519 0.192 0.000 1.221 47 W CA 0.534 57.937 57.345 0.097 0.000 1.257 47 W CB -0.253 29.263 29.460 0.093 0.000 1.120 47 W HN 0.666 nan 8.180 nan 0.000 0.551 48 S N 0.686 116.575 115.700 0.315 0.000 2.515 48 S HA -0.061 4.409 4.470 0.000 0.000 0.231 48 S C 0.711 175.411 174.600 0.166 0.000 0.987 48 S CA 0.647 58.975 58.200 0.213 0.000 0.936 48 S CB -0.401 62.883 63.200 0.140 0.000 0.766 48 S HN 0.297 nan 8.310 nan 0.000 0.528 49 K N 0.427 120.927 120.400 0.166 0.000 3.353 49 K HA -0.076 4.244 4.320 0.000 0.000 0.272 49 K C -2.443 174.201 176.600 0.074 0.000 1.071 49 K CA 0.733 57.096 56.287 0.128 0.000 0.789 49 K CB -1.983 30.603 32.500 0.144 0.000 1.325 49 K HN 0.437 nan 8.250 nan 0.000 0.464 50 P HA -0.073 nan 4.420 nan 0.000 0.237 50 P C 0.023 177.325 177.300 0.002 0.000 1.178 50 P CA 0.715 63.828 63.100 0.022 0.000 0.766 50 P CB 0.210 31.915 31.700 0.009 0.000 0.876 51 N N 0.887 119.586 118.700 -0.001 0.000 2.469 51 N HA 0.134 4.874 4.740 0.000 0.000 0.253 51 N C -1.580 173.924 175.510 -0.010 0.000 0.970 51 N CA -2.561 50.472 53.050 -0.029 0.000 0.940 51 N CB 1.185 39.627 38.487 -0.076 0.000 1.128 51 N HN -0.140 nan 8.380 nan 0.000 0.503 52 P HA -0.112 nan 4.420 nan 0.000 0.218 52 P C 1.000 178.296 177.300 -0.005 0.000 1.149 52 P CA 1.288 64.388 63.100 -0.001 0.000 0.817 52 P CB 0.201 31.898 31.700 -0.005 0.000 0.785 53 K N 0.326 120.706 120.400 -0.033 0.000 2.362 53 K HA -0.045 4.275 4.320 0.000 0.000 0.200 53 K C 1.642 178.222 176.600 -0.033 0.000 1.046 53 K CA 1.885 58.145 56.287 -0.044 0.000 0.952 53 K CB -1.730 30.722 32.500 -0.080 0.000 0.753 53 K HN 0.507 nan 8.250 nan 0.000 0.466 54 T N -4.434 110.111 114.554 -0.015 0.000 3.228 54 T HA 0.589 4.939 4.350 0.000 0.000 0.278 54 T C 1.622 176.428 174.700 0.177 0.000 1.014 54 T CA 0.424 62.566 62.100 0.071 0.000 0.904 54 T CB 0.749 69.621 68.868 0.006 0.000 1.110 54 T HN 0.275 nan 8.240 nan 0.000 0.541 55 A N 1.862 124.744 122.820 0.103 0.000 2.167 55 A HA 0.294 4.614 4.320 0.000 0.000 0.214 55 A C 1.534 179.174 177.584 0.093 0.000 1.151 55 A CA 0.637 52.733 52.037 0.098 0.000 0.735 55 A CB -0.636 18.399 19.000 0.058 0.000 0.802 55 A HN 0.691 nan 8.150 nan 0.000 0.467 56 T N -3.726 110.887 114.554 0.099 0.000 2.928 56 T HA 0.229 4.579 4.350 0.000 0.000 0.284 56 T C 0.952 175.741 174.700 0.148 0.000 1.008 56 T CA -0.206 61.950 62.100 0.093 0.000 1.057 56 T CB 1.167 70.078 68.868 0.072 0.000 1.018 56 T HN 0.275 nan 8.240 nan 0.000 0.493 57 N N 1.279 120.060 118.700 0.135 0.000 2.036 57 N HA -0.234 4.506 4.740 0.000 0.000 0.195 57 N C 2.096 177.723 175.510 0.195 0.000 1.037 57 N CA 1.695 54.854 53.050 0.181 0.000 0.855 57 N CB -0.518 38.057 38.487 0.146 0.000 1.033 57 N HN 0.823 nan 8.380 nan 0.000 0.423 58 A N 0.310 123.214 122.820 0.140 0.000 1.933 58 A HA -0.030 4.290 4.320 0.000 0.000 0.218 58 A C 2.326 179.981 177.584 0.118 0.000 1.175 58 A CA 1.952 54.062 52.037 0.121 0.000 0.628 58 A CB -1.198 17.855 19.000 0.088 0.000 0.814 58 A HN 0.529 nan 8.150 nan 0.000 0.444 59 G N -2.048 106.824 108.800 0.121 0.000 2.402 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 59 G C 1.542 176.520 174.900 0.130 0.000 1.162 59 G CA 1.115 46.275 45.100 0.099 0.000 0.777 59 G HN 0.546 nan 8.290 nan 0.000 0.539 60 Y N 1.040 121.389 120.300 0.081 0.000 2.181 60 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 60 Y C 2.612 178.578 175.900 0.109 0.000 1.146 60 Y CA 1.364 59.529 58.100 0.108 0.000 1.164 60 Y CB -0.122 38.414 38.460 0.126 0.000 0.982 60 Y HN 0.097 nan 8.280 nan 0.000 0.515 61 L N -0.490 120.870 121.223 0.228 0.000 2.093 61 L HA -0.228 4.112 4.340 0.000 0.000 0.208 61 L C 2.931 179.812 176.870 0.018 0.000 1.085 61 L CA 1.496 56.417 54.840 0.135 0.000 0.755 61 L CB -0.859 41.298 42.059 0.164 0.000 0.904 61 L HN 0.201 nan 8.230 nan 0.000 0.435 62 R N -0.593 119.922 120.500 0.026 0.000 2.115 62 R HA -0.218 4.122 4.340 0.000 0.000 0.230 62 R C 1.983 178.247 176.300 -0.059 0.000 1.111 62 R CA 1.788 57.882 56.100 -0.010 0.000 0.976 62 R CB -1.688 28.621 30.300 0.015 0.000 0.870 62 R HN 0.499 nan 8.270 nan 0.000 0.445 63 H N 0.470 119.421 119.070 -0.198 0.000 2.299 63 H HA 0.104 4.660 4.556 0.000 0.000 0.302 63 H C 2.003 177.095 175.328 -0.393 0.000 1.078 63 H CA 1.900 57.766 56.048 -0.303 0.000 1.323 63 H CB -0.261 29.268 29.762 -0.390 0.000 1.381 63 H HN 0.366 nan 8.280 nan 0.000 0.498 64 I N 0.082 120.329 120.570 -0.538 0.000 2.113 64 I HA -0.343 3.827 4.170 0.000 0.000 0.242 64 I C 2.354 178.153 176.117 -0.531 0.000 1.064 64 I CA 1.808 62.783 61.300 -0.541 0.000 1.320 64 I CB -0.308 37.551 38.000 -0.235 0.000 1.028 64 I HN 0.329 nan 8.210 nan 0.000 0.406 65 I N 0.145 120.514 120.570 -0.335 0.000 2.252 65 I HA -0.287 3.883 4.170 0.000 0.000 0.245 65 I C 2.074 177.994 176.117 -0.329 0.000 1.102 65 I CA 1.293 62.426 61.300 -0.278 0.000 1.385 65 I CB -0.578 37.386 38.000 -0.059 0.000 1.064 65 I HN 0.241 nan 8.210 nan 0.000 0.414 66 D N 0.705 120.934 120.400 -0.286 0.000 2.123 66 D HA -0.143 4.497 4.640 0.000 0.000 0.196 66 D C 2.144 178.234 176.300 -0.349 0.000 0.992 66 D CA 1.226 55.077 54.000 -0.248 0.000 0.833 66 D CB -0.182 40.514 40.800 -0.174 0.000 0.954 66 D HN 0.153 nan 8.370 nan 0.000 0.455 67 V N -0.634 118.922 119.914 -0.596 0.000 3.306 67 V HA 0.146 4.266 4.120 0.000 0.000 0.264 67 V C 1.585 177.331 176.094 -0.581 0.000 1.149 67 V CA 0.840 62.736 62.300 -0.673 0.000 1.143 67 V CB -0.240 30.902 31.823 -1.135 0.000 0.767 67 V HN 0.398 nan 8.190 nan 0.000 0.476 68 G N 0.485 108.878 108.800 -0.678 0.000 2.149 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 68 G C -0.000 174.487 174.900 -0.689 0.000 1.018 68 G CA 0.140 44.729 45.100 -0.852 0.000 0.728 68 G HN 0.686 nan 8.290 nan 0.000 0.508 69 H N -0.413 118.248 119.070 -0.681 0.000 2.680 69 H HA 0.376 4.932 4.556 0.000 0.000 0.224 69 H C 1.227 176.395 175.328 -0.266 0.000 1.866 69 H CA -0.800 55.036 56.048 -0.354 0.000 1.302 69 H CB -0.138 29.497 29.762 -0.211 0.000 1.709 69 H HN 0.394 nan 8.280 nan 0.000 0.537 70 F N 0.573 120.575 119.950 0.087 0.000 2.293 70 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 70 F C 2.735 178.560 175.800 0.041 0.000 1.086 70 F CA 0.657 58.688 58.000 0.051 0.000 1.375 70 F CB 0.057 39.074 39.000 0.028 0.000 1.045 70 F HN 0.440 nan 8.300 nan 0.000 0.516 71 S N 0.029 115.830 115.700 0.168 0.000 2.387 71 S HA -0.244 4.226 4.470 0.000 0.000 0.230 71 S C 2.110 176.753 174.600 0.072 0.000 1.035 71 S CA 1.390 59.632 58.200 0.071 0.000 1.014 71 S CB -1.268 61.944 63.200 0.019 0.000 0.836 71 S HN 0.281 nan 8.310 nan 0.000 0.466 72 V N 1.819 121.819 119.914 0.144 0.000 2.594 72 V HA -0.017 4.103 4.120 0.000 0.000 0.253 72 V C 2.125 178.380 176.094 0.268 0.000 1.069 72 V CA 1.707 64.155 62.300 0.246 0.000 1.082 72 V CB -0.687 31.276 31.823 0.233 0.000 0.680 72 V HN 0.658 nan 8.190 nan 0.000 0.469 73 L N -0.280 121.078 121.223 0.224 0.000 2.456 73 L HA -0.081 4.259 4.340 0.000 0.000 0.224 73 L C 2.335 179.304 176.870 0.165 0.000 1.148 73 L CA 1.201 56.202 54.840 0.267 0.000 0.825 73 L CB -0.614 41.640 42.059 0.326 0.000 0.937 73 L HN 0.418 nan 8.230 nan 0.000 0.450 74 E N -0.878 119.340 120.200 0.031 0.000 2.347 74 E HA -0.137 4.213 4.350 0.000 0.000 0.196 74 E C 1.801 178.316 176.600 -0.141 0.000 1.008 74 E CA 0.316 56.669 56.400 -0.080 0.000 0.852 74 E CB 0.042 29.633 29.700 -0.181 0.000 0.783 74 E HN 0.573 nan 8.360 nan 0.000 0.505 75 H N 0.190 119.265 119.070 0.007 0.000 2.457 75 H HA 0.086 4.642 4.556 0.000 0.000 0.294 75 H C 0.696 175.977 175.328 -0.078 0.000 1.064 75 H CA 0.911 56.955 56.048 -0.006 0.000 1.330 75 H CB 0.128 29.912 29.762 0.037 0.000 1.395 75 H HN 0.052 nan 8.280 nan 0.000 0.541 76 A N 1.267 124.002 122.820 -0.141 0.000 2.312 76 A HA 0.514 4.834 4.320 0.000 0.000 0.326 76 A C 0.121 177.450 177.584 -0.426 0.000 1.172 76 A CA -0.260 51.538 52.037 -0.399 0.000 0.821 76 A CB 1.001 19.488 19.000 -0.855 0.000 1.166 76 A HN 0.293 nan 8.150 nan 0.000 0.493 77 S N 0.220 115.813 115.700 -0.177 0.000 2.627 77 S HA 0.826 5.296 4.470 0.000 0.000 0.283 77 S C -1.014 173.665 174.600 0.132 0.000 1.127 77 S CA -0.659 57.573 58.200 0.053 0.000 0.863 77 S CB 1.558 64.807 63.200 0.081 0.000 1.121 77 S HN 0.979 nan 8.310 nan 0.000 0.479 78 V N 1.315 121.381 119.914 0.254 0.000 2.789 78 V HA 0.689 4.809 4.120 0.000 0.000 0.311 78 V C -0.543 175.557 176.094 0.011 0.000 1.073 78 V CA -0.575 61.732 62.300 0.011 0.000 0.921 78 V CB 2.221 33.904 31.823 -0.233 0.000 1.009 78 V HN 1.024 nan 8.190 nan 0.000 0.426 79 S N 3.610 119.193 115.700 -0.195 0.000 2.472 79 S HA 0.818 5.288 4.470 0.000 0.000 0.303 79 S C -0.986 173.394 174.600 -0.367 0.000 1.099 79 S CA -0.348 57.769 58.200 -0.138 0.000 1.077 79 S CB 1.124 64.297 63.200 -0.045 0.000 1.031 79 S HN 0.446 nan 8.310 nan 0.000 0.487 80 F N 1.478 121.478 119.950 0.084 0.000 2.538 80 F HA 0.465 4.992 4.527 0.000 0.000 0.325 80 F C -0.482 175.403 175.800 0.141 0.000 1.066 80 F CA -1.018 57.016 58.000 0.058 0.000 0.946 80 F CB 1.063 40.057 39.000 -0.010 0.000 1.199 80 F HN 0.513 nan 8.300 nan 0.000 0.473 81 Y N 3.610 124.032 120.300 0.202 0.000 2.335 81 Y HA 0.657 5.207 4.550 0.000 0.000 0.339 81 Y C -0.938 175.027 175.900 0.108 0.000 0.987 81 Y CA -1.614 56.559 58.100 0.121 0.000 1.140 81 Y CB 0.568 39.073 38.460 0.075 0.000 1.173 81 Y HN 0.399 nan 8.280 nan 0.000 0.486 82 I N 6.800 127.243 120.570 -0.211 0.000 2.389 82 I HA 0.402 4.572 4.170 0.000 0.000 0.288 82 I C -0.107 175.766 176.117 -0.408 0.000 0.999 82 I CA -0.495 60.664 61.300 -0.236 0.000 1.129 82 I CB 1.752 39.696 38.000 -0.094 0.000 1.288 82 I HN 0.667 nan 8.210 nan 0.000 0.444 83 T N 0.773 115.118 114.554 -0.348 0.000 2.910 83 T HA 0.675 5.025 4.350 0.000 0.000 0.287 83 T C 0.711 175.324 174.700 -0.145 0.000 1.050 83 T CA -0.277 61.658 62.100 -0.275 0.000 1.011 83 T CB 1.711 70.405 68.868 -0.290 0.000 1.195 83 T HN 1.006 nan 8.240 nan 0.000 0.540 84 G N 0.277 109.016 108.800 -0.102 0.000 2.246 84 G HA2 -0.187 3.773 3.960 0.000 0.000 0.273 84 G HA3 -0.187 3.773 3.960 0.000 0.000 0.273 84 G C -0.191 174.676 174.900 -0.055 0.000 1.055 84 G CA 0.383 45.444 45.100 -0.066 0.000 0.851 84 G HN 1.181 nan 8.290 nan 0.000 0.500 85 I N 0.759 121.296 120.570 -0.055 0.000 2.509 85 I HA 0.672 4.842 4.170 0.000 0.000 0.293 85 I C 0.708 176.811 176.117 -0.023 0.000 1.020 85 I CA -0.436 60.845 61.300 -0.032 0.000 1.088 85 I CB 1.683 39.666 38.000 -0.030 0.000 1.267 85 I HN 0.349 nan 8.210 nan 0.000 0.430 86 S N 6.787 122.481 115.700 -0.009 0.000 2.614 86 S HA 0.373 4.843 4.470 0.000 0.000 0.265 86 S C 1.110 175.712 174.600 0.004 0.000 1.303 86 S CA -0.625 57.572 58.200 -0.006 0.000 1.000 86 S CB 1.478 64.677 63.200 -0.001 0.000 0.935 86 S HN 0.733 nan 8.310 nan 0.000 0.551 87 R N 1.055 121.558 120.500 0.004 0.000 2.120 87 R HA -0.070 4.270 4.340 0.000 0.000 0.234 87 R C 2.650 178.985 176.300 0.057 0.000 1.123 87 R CA 1.572 57.683 56.100 0.019 0.000 0.975 87 R CB -1.312 28.995 30.300 0.013 0.000 0.866 87 R HN 0.932 nan 8.270 nan 0.000 0.446 88 S N -0.257 115.472 115.700 0.047 0.000 2.402 88 S HA -0.155 4.315 4.470 0.000 0.000 0.229 88 S C 2.377 177.020 174.600 0.072 0.000 1.021 88 S CA 1.129 59.364 58.200 0.058 0.000 0.974 88 S CB -0.728 62.484 63.200 0.020 0.000 0.800 88 S HN 0.420 nan 8.310 nan 0.000 0.484 89 C N 2.835 122.169 119.300 0.056 0.000 2.446 89 C HA -0.029 4.431 4.460 0.000 0.000 0.277 89 C C 3.269 178.309 174.990 0.083 0.000 1.275 89 C CA 1.648 60.707 59.018 0.070 0.000 1.727 89 C CB -1.666 26.106 27.740 0.054 0.000 2.010 89 C HN 0.830 nan 8.230 nan 0.000 0.486 90 T N -2.383 112.201 114.554 0.048 0.000 2.867 90 T HA -0.223 4.127 4.350 0.000 0.000 0.268 90 T C 1.860 176.561 174.700 0.001 0.000 1.057 90 T CA 1.806 63.907 62.100 0.002 0.000 1.136 90 T CB -0.882 67.959 68.868 -0.045 0.000 0.874 90 T HN 0.686 nan 8.240 nan 0.000 0.466 91 H N 1.883 120.936 119.070 -0.029 0.000 2.422 91 H HA 0.003 4.560 4.556 0.000 0.000 0.298 91 H C 2.057 177.377 175.328 -0.013 0.000 1.098 91 H CA 1.807 57.837 56.048 -0.030 0.000 1.315 91 H CB -0.032 29.718 29.762 -0.020 0.000 1.382 91 H HN 0.664 nan 8.280 nan 0.000 0.523 92 E N -0.274 120.040 120.200 0.190 0.000 2.033 92 E HA -0.110 4.240 4.350 0.000 0.000 0.189 92 E C 2.345 179.060 176.600 0.192 0.000 0.979 92 E CA 0.604 57.098 56.400 0.157 0.000 0.802 92 E CB -0.147 29.638 29.700 0.141 0.000 0.763 92 E HN 0.181 nan 8.360 nan 0.000 0.449 93 L N 2.190 123.545 121.223 0.220 0.000 2.021 93 L HA -0.196 4.144 4.340 0.000 0.000 0.215 93 L C 2.254 179.266 176.870 0.237 0.000 1.074 93 L CA 1.738 56.772 54.840 0.323 0.000 0.760 93 L CB -0.531 41.640 42.059 0.188 0.000 0.889 93 L HN 0.256 nan 8.230 nan 0.000 0.433 94 I N -3.889 116.626 120.570 -0.090 0.000 3.291 94 I HA -0.060 4.110 4.170 0.000 0.000 0.279 94 I C 1.901 178.002 176.117 -0.026 0.000 1.294 94 I CA 0.414 61.518 61.300 -0.327 0.000 1.428 94 I CB -0.580 37.052 38.000 -0.613 0.000 1.070 94 I HN 0.123 nan 8.210 nan 0.000 0.478 95 R N 1.032 121.538 120.500 0.010 0.000 2.249 95 R HA -0.024 4.316 4.340 0.000 0.000 0.230 95 R C 0.280 176.521 176.300 -0.099 0.000 1.121 95 R CA 0.606 56.677 56.100 -0.049 0.000 0.997 95 R CB -0.938 29.305 30.300 -0.094 0.000 0.867 95 R HN 0.569 nan 8.270 nan 0.000 0.465 96 H N 1.018 120.187 119.070 0.166 0.000 2.864 96 H HA 0.144 4.700 4.556 0.000 0.000 0.281 96 H C 0.882 176.252 175.328 0.070 0.000 1.093 96 H CA 0.107 56.220 56.048 0.107 0.000 1.453 96 H CB 0.666 30.475 29.762 0.078 0.000 1.462 96 H HN -0.028 nan 8.280 nan 0.000 0.480 97 R N 1.282 121.788 120.500 0.010 0.000 2.300 97 R HA 0.019 4.359 4.340 0.000 0.000 0.199 97 R C 0.506 176.610 176.300 -0.328 0.000 0.920 97 R CA 0.226 56.258 56.100 -0.114 0.000 1.046 97 R CB 0.445 30.629 30.300 -0.192 0.000 0.984 97 R HN 0.565 nan 8.270 nan 0.000 0.493 98 H N -0.483 118.503 119.070 -0.140 0.000 2.537 98 H HA 0.149 4.705 4.556 -0.000 0.000 0.295 98 H C -0.519 174.639 175.328 -0.284 0.000 1.054 98 H CA 0.128 56.053 56.048 -0.204 0.000 1.156 98 H CB 0.102 29.731 29.762 -0.220 0.000 1.468 98 H HN -0.045 nan 8.280 nan 0.000 0.551 99 F N 0.080 119.897 119.950 -0.222 0.000 2.541 99 F HA 0.381 4.908 4.527 0.000 0.000 0.331 99 F C 0.816 176.224 175.800 -0.653 0.000 1.057 99 F CA -1.148 56.531 58.000 -0.536 0.000 0.975 99 F CB 1.575 40.081 39.000 -0.824 0.000 1.246 99 F HN -0.280 nan 8.300 nan 0.000 0.484 100 S N 0.341 115.791 115.700 -0.418 0.000 2.549 100 S HA 0.714 5.184 4.470 0.000 0.000 0.297 100 S C -1.589 172.685 174.600 -0.543 0.000 1.115 100 S CA -0.494 57.471 58.200 -0.391 0.000 1.059 100 S CB 1.109 64.222 63.200 -0.143 0.000 1.046 100 S HN 0.396 nan 8.310 nan 0.000 0.506 101 Y N 0.127 120.449 120.300 0.037 0.000 2.492 101 Y HA 0.532 5.082 4.550 0.000 0.000 0.346 101 Y C 0.006 175.928 175.900 0.037 0.000 0.997 101 Y CA -0.833 57.286 58.100 0.031 0.000 1.025 101 Y CB 2.192 40.672 38.460 0.033 0.000 1.263 101 Y HN 0.494 nan 8.280 nan 0.000 0.454 102 S N 2.438 118.266 115.700 0.213 0.000 2.733 102 S HA 0.351 4.821 4.470 0.000 0.000 0.294 102 S C -1.304 173.389 174.600 0.156 0.000 1.149 102 S CA -0.819 57.472 58.200 0.152 0.000 1.034 102 S CB 1.536 64.798 63.200 0.105 0.000 1.015 102 S HN 0.628 nan 8.310 nan 0.000 0.486 103 Q N 2.641 122.517 119.800 0.126 0.000 2.365 103 Q HA 0.504 4.844 4.340 0.000 0.000 0.269 103 Q C -0.867 175.194 176.000 0.101 0.000 1.061 103 Q CA -1.060 54.805 55.803 0.103 0.000 0.816 103 Q CB 1.100 29.867 28.738 0.049 0.000 1.325 103 Q HN 0.574 nan 8.270 nan 0.000 0.446 104 L N 3.228 124.512 121.223 0.102 0.000 2.667 104 L HA 0.046 4.386 4.340 0.000 0.000 0.278 104 L C -0.705 176.214 176.870 0.082 0.000 1.217 104 L CA 1.223 56.121 54.840 0.096 0.000 0.935 104 L CB 0.284 42.391 42.059 0.080 0.000 1.193 104 L HN 0.625 nan 8.230 nan 0.000 0.493 105 S N 4.437 120.209 115.700 0.120 0.000 2.438 105 S HA 0.293 4.763 4.470 0.000 0.000 0.293 105 S C 0.817 175.457 174.600 0.066 0.000 1.141 105 S CA -0.456 57.809 58.200 0.109 0.000 1.080 105 S CB 0.806 64.152 63.200 0.244 0.000 0.978 105 S HN 0.814 nan 8.310 nan 0.000 0.479 106 Q N 3.427 123.233 119.800 0.011 0.000 2.297 106 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 106 Q C 1.939 177.931 176.000 -0.015 0.000 0.962 106 Q CA 0.871 56.677 55.803 0.006 0.000 0.879 106 Q CB 0.030 28.763 28.738 -0.008 0.000 0.947 106 Q HN 0.699 nan 8.270 nan 0.000 0.462 107 R N -0.456 119.969 120.500 -0.126 0.000 2.096 107 R HA -0.139 4.201 4.340 0.000 0.000 0.235 107 R C 0.984 177.112 176.300 -0.287 0.000 1.127 107 R CA 1.328 57.247 56.100 -0.301 0.000 0.968 107 R CB 0.058 29.989 30.300 -0.615 0.000 0.861 107 R HN 0.323 nan 8.270 nan 0.000 0.440 108 Y N -1.370 118.959 120.300 0.048 0.000 2.444 108 Y HA 0.222 4.772 4.550 0.000 0.000 0.252 108 Y C 0.340 176.271 175.900 0.052 0.000 1.091 108 Y CA -0.335 57.791 58.100 0.044 0.000 1.276 108 Y CB 0.912 39.392 38.460 0.033 0.000 1.170 108 Y HN -0.288 nan 8.280 nan 0.000 0.517 109 V N 3.541 123.566 119.914 0.184 0.000 2.347 109 V HA 0.345 4.465 4.120 0.000 0.000 0.280 109 V C -2.322 173.846 176.094 0.122 0.000 1.021 109 V CA -2.468 59.913 62.300 0.135 0.000 0.847 109 V CB 1.248 33.135 31.823 0.107 0.000 0.990 109 V HN -0.095 nan 8.190 nan 0.000 0.444 110 P HA 0.118 nan 4.420 nan 0.000 0.266 110 P C 0.163 177.535 177.300 0.120 0.000 1.195 110 P CA 0.145 63.348 63.100 0.172 0.000 0.768 110 P CB 0.629 32.414 31.700 0.142 0.000 0.838 111 E N 1.745 122.012 120.200 0.112 0.000 2.624 111 E HA 0.030 4.380 4.350 0.000 0.000 0.210 111 E C 1.731 178.234 176.600 -0.161 0.000 0.997 111 E CA -0.175 56.117 56.400 -0.181 0.000 0.999 111 E CB 0.103 29.488 29.700 -0.526 0.000 1.040 111 E HN 0.388 nan 8.360 nan 0.000 0.469 112 K N 1.232 121.709 120.400 0.129 0.000 2.113 112 K HA -0.151 4.169 4.320 0.000 0.000 0.208 112 K C 1.265 177.891 176.600 0.043 0.000 1.047 112 K CA 1.678 58.053 56.287 0.148 0.000 0.928 112 K CB -0.435 32.160 32.500 0.159 0.000 0.716 112 K HN 0.016 nan 8.250 nan 0.000 0.446 113 D N 0.275 120.687 120.400 0.019 0.000 2.463 113 D HA 0.069 4.709 4.640 0.000 0.000 0.224 113 D C -0.098 176.190 176.300 -0.020 0.000 1.174 113 D CA 0.313 54.316 54.000 0.005 0.000 0.829 113 D CB 0.106 40.916 40.800 0.017 0.000 0.993 113 D HN 0.536 nan 8.370 nan 0.000 0.497 114 S N 0.238 115.906 115.700 -0.053 0.000 2.562 114 S HA 0.334 4.804 4.470 0.000 0.000 0.281 114 S C 0.527 175.094 174.600 -0.054 0.000 1.333 114 S CA -0.552 57.607 58.200 -0.067 0.000 1.052 114 S CB 1.843 64.968 63.200 -0.125 0.000 0.884 114 S HN 0.010 nan 8.310 nan 0.000 0.506 115 R N 0.743 121.217 120.500 -0.044 0.000 2.553 115 R HA 0.708 5.048 4.340 0.000 0.000 0.263 115 R C -0.804 175.471 176.300 -0.042 0.000 1.066 115 R CA -0.720 55.358 56.100 -0.037 0.000 1.135 115 R CB 0.906 31.189 30.300 -0.028 0.000 1.148 115 R HN 0.556 nan 8.270 nan 0.000 0.558 116 V N 1.407 121.298 119.914 -0.037 0.000 2.581 116 V HA 0.347 4.467 4.120 0.000 0.000 0.303 116 V C -0.681 175.395 176.094 -0.030 0.000 1.041 116 V CA -0.710 61.568 62.300 -0.036 0.000 0.907 116 V CB 2.074 33.875 31.823 -0.037 0.000 0.994 116 V HN 0.376 nan 8.190 nan 0.000 0.442 117 V N 5.478 125.375 119.914 -0.027 0.000 2.398 117 V HA 0.373 4.493 4.120 0.000 0.000 0.286 117 V C -0.052 176.031 176.094 -0.018 0.000 1.026 117 V CA -0.598 61.688 62.300 -0.023 0.000 0.868 117 V CB 1.819 33.629 31.823 -0.022 0.000 0.982 117 V HN 0.608 nan 8.190 nan 0.000 0.443 118 V N 7.701 127.605 119.914 -0.016 0.000 2.488 118 V HA 0.244 4.364 4.120 0.000 0.000 0.277 118 V C -2.081 174.008 176.094 -0.010 0.000 1.046 118 V CA -1.620 60.673 62.300 -0.012 0.000 0.986 118 V CB 1.091 32.908 31.823 -0.010 0.000 0.989 118 V HN 0.757 nan 8.190 nan 0.000 0.475 119 P HA 0.172 nan 4.420 nan 0.000 0.268 119 P C -2.048 175.249 177.300 -0.006 0.000 1.204 119 P CA -1.182 61.914 63.100 -0.006 0.000 0.768 119 P CB 0.211 31.909 31.700 -0.004 0.000 0.842 120 P HA -0.204 nan 4.420 nan 0.000 0.217 120 P C 1.563 178.859 177.300 -0.007 0.000 1.148 120 P CA 1.867 64.962 63.100 -0.008 0.000 0.828 120 P CB -0.346 31.348 31.700 -0.009 0.000 0.783 121 G N 0.248 109.044 108.800 -0.006 0.000 2.475 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 121 G C 1.146 176.044 174.900 -0.003 0.000 1.125 121 G CA 1.130 46.227 45.100 -0.006 0.000 0.755 121 G HN 0.400 nan 8.290 nan 0.000 0.565 122 M N -1.304 118.295 119.600 -0.002 0.000 2.484 122 M HA 0.501 4.981 4.480 0.000 0.000 0.307 122 M C 1.226 177.527 176.300 0.002 0.000 1.149 122 M CA 0.006 55.307 55.300 0.001 0.000 0.972 122 M CB 0.627 33.229 32.600 0.004 0.000 1.400 122 M HN -0.045 nan 8.290 nan 0.000 0.508 123 E N 2.438 122.637 120.200 -0.001 0.000 2.106 123 E HA -0.161 4.189 4.350 0.000 0.000 0.192 123 E C 0.535 177.136 176.600 0.001 0.000 0.984 123 E CA 1.568 57.968 56.400 -0.001 0.000 0.806 123 E CB 0.108 29.805 29.700 -0.005 0.000 0.750 123 E HN 0.747 nan 8.360 nan 0.000 0.458 124 D N -0.014 120.386 120.400 0.000 0.000 2.460 124 D HA -0.007 4.633 4.640 0.000 0.000 0.229 124 D C -0.352 175.950 176.300 0.003 0.000 1.170 124 D CA 0.064 54.064 54.000 0.001 0.000 0.827 124 D CB 0.052 40.851 40.800 -0.002 0.000 0.973 124 D HN -0.158 nan 8.370 nan 0.000 0.496 125 D N 0.300 120.703 120.400 0.006 0.000 2.389 125 D HA 0.365 5.005 4.640 0.000 0.000 0.256 125 D C 0.852 177.161 176.300 0.017 0.000 1.239 125 D CA -0.539 53.465 54.000 0.008 0.000 0.925 125 D CB 1.589 42.393 40.800 0.007 0.000 1.145 125 D HN 0.010 nan 8.370 nan 0.000 0.542 126 A N 3.482 126.313 122.820 0.017 0.000 1.940 126 A HA -0.184 4.136 4.320 0.000 0.000 0.219 126 A C 1.645 179.258 177.584 0.048 0.000 1.176 126 A CA 1.313 53.369 52.037 0.031 0.000 0.631 126 A CB -0.004 19.007 19.000 0.019 0.000 0.814 126 A HN 0.483 nan 8.150 nan 0.000 0.446 127 D N -0.127 120.289 120.400 0.028 0.000 2.144 127 D HA -0.073 4.567 4.640 0.000 0.000 0.200 127 D C 1.955 178.292 176.300 0.061 0.000 0.978 127 D CA 0.858 54.877 54.000 0.032 0.000 0.833 127 D CB -0.220 40.583 40.800 0.004 0.000 0.961 127 D HN 0.462 nan 8.370 nan 0.000 0.470 128 L N 0.353 121.601 121.223 0.042 0.000 2.072 128 L HA -0.076 4.264 4.340 0.000 0.000 0.205 128 L C 2.623 179.518 176.870 0.043 0.000 1.079 128 L CA 0.849 55.711 54.840 0.036 0.000 0.752 128 L CB -0.207 41.864 42.059 0.020 0.000 0.906 128 L HN -0.069 nan 8.230 nan 0.000 0.436 129 R N -1.062 119.465 120.500 0.045 0.000 2.096 129 R HA -0.224 4.116 4.340 0.000 0.000 0.240 129 R C 2.366 178.695 176.300 0.049 0.000 1.139 129 R CA 1.500 57.622 56.100 0.037 0.000 0.952 129 R CB -0.662 29.660 30.300 0.036 0.000 0.854 129 R HN 0.449 nan 8.270 nan 0.000 0.436 130 H N 0.867 119.935 119.070 -0.004 0.000 2.353 130 H HA -0.066 4.490 4.556 0.000 0.000 0.300 130 H C 2.129 177.456 175.328 -0.002 0.000 1.090 130 H CA 1.691 57.737 56.048 -0.003 0.000 1.327 130 H CB 0.026 29.787 29.762 -0.002 0.000 1.383 130 H HN 0.142 nan 8.280 nan 0.000 0.508 131 I N 0.357 120.997 120.570 0.117 0.000 2.163 131 I HA -0.313 3.857 4.170 0.000 0.000 0.243 131 I C 2.753 178.866 176.117 -0.006 0.000 1.085 131 I CA 0.891 62.225 61.300 0.057 0.000 1.347 131 I CB -0.317 37.714 38.000 0.051 0.000 1.044 131 I HN 0.182 nan 8.210 nan 0.000 0.408 132 L N 0.840 122.057 121.223 -0.010 0.000 1.971 132 L HA -0.258 4.082 4.340 0.000 0.000 0.215 132 L C 2.789 179.625 176.870 -0.056 0.000 1.072 132 L CA 2.772 57.596 54.840 -0.026 0.000 0.758 132 L CB -1.008 41.041 42.059 -0.018 0.000 0.889 132 L HN 0.472 nan 8.230 nan 0.000 0.433 133 T N -4.031 110.467 114.554 -0.093 0.000 2.867 133 T HA -0.120 4.230 4.350 0.000 0.000 0.268 133 T C 1.753 176.365 174.700 -0.147 0.000 1.057 133 T CA 1.052 63.079 62.100 -0.121 0.000 1.136 133 T CB -0.505 68.274 68.868 -0.149 0.000 0.874 133 T HN 0.395 nan 8.240 nan 0.000 0.466 134 E N 1.685 121.770 120.200 -0.191 0.000 2.072 134 E HA -0.007 4.343 4.350 0.000 0.000 0.191 134 E C 2.665 179.228 176.600 -0.063 0.000 0.985 134 E CA 1.303 57.621 56.400 -0.137 0.000 0.801 134 E CB -0.578 29.055 29.700 -0.112 0.000 0.750 134 E HN 0.689 nan 8.360 nan 0.000 0.452 135 A N 1.604 124.396 122.820 -0.046 0.000 1.902 135 A HA -0.089 4.231 4.320 0.000 0.000 0.217 135 A C 2.440 180.009 177.584 -0.026 0.000 1.181 135 A CA 1.966 53.988 52.037 -0.025 0.000 0.623 135 A CB -0.576 18.414 19.000 -0.017 0.000 0.818 135 A HN 0.268 nan 8.150 nan 0.000 0.443 136 A N 0.382 123.180 122.820 -0.037 0.000 1.865 136 A HA -0.237 4.083 4.320 0.000 0.000 0.217 136 A C 1.769 179.334 177.584 -0.032 0.000 1.191 136 A CA 2.057 54.072 52.037 -0.037 0.000 0.623 136 A CB -0.757 18.215 19.000 -0.047 0.000 0.826 136 A HN 0.465 nan 8.150 nan 0.000 0.444 137 D N 0.061 120.438 120.400 -0.038 0.000 2.123 137 D HA -0.082 4.558 4.640 0.000 0.000 0.196 137 D C 2.212 178.508 176.300 -0.007 0.000 0.992 137 D CA 1.616 55.601 54.000 -0.025 0.000 0.833 137 D CB -0.535 40.243 40.800 -0.035 0.000 0.954 137 D HN 0.447 nan 8.370 nan 0.000 0.455 138 A N 1.066 123.881 122.820 -0.009 0.000 1.877 138 A HA -0.062 4.258 4.320 0.000 0.000 0.216 138 A C 2.339 179.933 177.584 0.017 0.000 1.186 138 A CA 2.387 54.426 52.037 0.004 0.000 0.620 138 A CB -0.857 18.144 19.000 0.001 0.000 0.822 138 A HN 0.240 nan 8.150 nan 0.000 0.443 139 A N -0.674 122.153 122.820 0.013 0.000 1.940 139 A HA -0.183 4.137 4.320 0.000 0.000 0.219 139 A C 2.264 179.882 177.584 0.057 0.000 1.176 139 A CA 1.792 53.845 52.037 0.027 0.000 0.631 139 A CB -0.448 18.556 19.000 0.007 0.000 0.814 139 A HN 0.532 nan 8.150 nan 0.000 0.446 140 R N -0.857 119.665 120.500 0.037 0.000 2.090 140 R HA 0.008 4.348 4.340 0.000 0.000 0.228 140 R C 2.369 178.746 176.300 0.128 0.000 1.110 140 R CA 1.057 57.197 56.100 0.066 0.000 0.973 140 R CB -0.301 30.005 30.300 0.010 0.000 0.869 140 R HN 0.488 nan 8.270 nan 0.000 0.440 141 A N -0.235 122.629 122.820 0.074 0.000 1.933 141 A HA -0.127 4.193 4.320 0.000 0.000 0.218 141 A C 2.061 179.682 177.584 0.062 0.000 1.175 141 A CA 1.906 53.980 52.037 0.061 0.000 0.628 141 A CB -0.688 18.331 19.000 0.033 0.000 0.814 141 A HN 0.336 nan 8.150 nan 0.000 0.444 142 T N -1.467 113.126 114.554 0.066 0.000 2.708 142 T HA -0.168 4.182 4.350 0.000 0.000 0.266 142 T C 1.753 176.497 174.700 0.073 0.000 1.037 142 T CA 1.582 63.714 62.100 0.053 0.000 1.146 142 T CB -0.484 68.413 68.868 0.049 0.000 0.865 142 T HN 0.572 nan 8.240 nan 0.000 0.435 143 Y N 2.469 122.766 120.300 -0.006 0.000 2.069 143 Y HA -0.266 4.284 4.550 0.000 0.000 0.278 143 Y C 2.624 178.521 175.900 -0.004 0.000 1.175 143 Y CA 1.851 59.949 58.100 -0.004 0.000 1.134 143 Y CB -0.667 37.793 38.460 -0.001 0.000 0.965 143 Y HN 0.132 nan 8.280 nan 0.000 0.498 144 S N -0.091 115.613 115.700 0.007 0.000 2.382 144 S HA -0.240 4.230 4.470 0.000 0.000 0.228 144 S C 1.923 176.457 174.600 -0.111 0.000 1.027 144 S CA 1.341 59.487 58.200 -0.090 0.000 0.991 144 S CB -0.453 62.768 63.200 0.035 0.000 0.823 144 S HN 0.654 nan 8.310 nan 0.000 0.469 145 E N 1.207 121.370 120.200 -0.062 0.000 2.058 145 E HA -0.150 4.200 4.350 0.000 0.000 0.194 145 E C 1.959 178.502 176.600 -0.095 0.000 0.997 145 E CA 1.002 57.366 56.400 -0.060 0.000 0.801 145 E CB -0.186 29.495 29.700 -0.032 0.000 0.746 145 E HN 0.435 nan 8.360 nan 0.000 0.450 146 L N 0.393 121.547 121.223 -0.114 0.000 2.046 146 L HA -0.188 4.152 4.340 0.000 0.000 0.208 146 L C 2.672 179.433 176.870 -0.182 0.000 1.077 146 L CA 0.447 55.208 54.840 -0.133 0.000 0.747 146 L CB -0.386 41.605 42.059 -0.113 0.000 0.896 146 L HN 0.271 nan 8.230 nan 0.000 0.432 147 L N 0.114 121.181 121.223 -0.260 0.000 2.017 147 L HA -0.174 4.166 4.340 0.000 0.000 0.208 147 L C 2.656 179.430 176.870 -0.160 0.000 1.073 147 L CA 2.073 56.755 54.840 -0.263 0.000 0.745 147 L CB -0.730 41.093 42.059 -0.392 0.000 0.894 147 L HN 0.166 nan 8.230 nan 0.000 0.432 148 A N -0.879 121.862 122.820 -0.132 0.000 1.877 148 A HA -0.227 4.093 4.320 0.000 0.000 0.216 148 A C 2.327 179.849 177.584 -0.104 0.000 1.186 148 A CA 1.898 53.880 52.037 -0.092 0.000 0.620 148 A CB -0.497 18.462 19.000 -0.070 0.000 0.822 148 A HN 0.466 nan 8.150 nan 0.000 0.443 149 K N -0.636 119.694 120.400 -0.118 0.000 2.211 149 K HA 0.030 4.350 4.320 0.000 0.000 0.203 149 K C 1.781 178.260 176.600 -0.201 0.000 1.050 149 K CA 1.028 57.236 56.287 -0.132 0.000 0.945 149 K CB -0.264 32.167 32.500 -0.114 0.000 0.732 149 K HN 0.454 nan 8.250 nan 0.000 0.451 150 L N 0.629 121.711 121.223 -0.235 0.000 2.095 150 L HA -0.111 4.229 4.340 0.000 0.000 0.204 150 L C 2.115 178.763 176.870 -0.369 0.000 1.080 150 L CA 1.075 55.676 54.840 -0.399 0.000 0.759 150 L CB -0.186 41.700 42.059 -0.288 0.000 0.914 150 L HN 0.145 nan 8.230 nan 0.000 0.439 151 E N 0.177 120.291 120.200 -0.143 0.000 2.118 151 E HA -0.256 4.094 4.350 0.000 0.000 0.195 151 E C 2.224 178.800 176.600 -0.041 0.000 0.992 151 E CA 1.211 57.594 56.400 -0.029 0.000 0.804 151 E CB -0.133 29.559 29.700 -0.013 0.000 0.741 151 E HN 0.513 nan 8.360 nan 0.000 0.458 152 A N 1.635 124.401 122.820 -0.091 0.000 1.841 152 A HA -0.203 4.117 4.320 0.000 0.000 0.214 152 A C 2.059 179.586 177.584 -0.095 0.000 1.195 152 A CA 1.360 53.354 52.037 -0.073 0.000 0.611 152 A CB -0.384 18.569 19.000 -0.077 0.000 0.835 152 A HN 0.020 nan 8.150 nan 0.000 0.443 153 K N -1.323 118.952 120.400 -0.208 0.000 2.281 153 K HA -0.131 4.189 4.320 0.000 0.000 0.203 153 K C -0.149 176.340 176.600 -0.186 0.000 1.046 153 K CA 0.964 57.095 56.287 -0.259 0.000 0.938 153 K CB -0.210 32.032 32.500 -0.429 0.000 0.737 153 K HN 0.421 nan 8.250 nan 0.000 0.458 154 F N 0.164 120.106 119.950 -0.015 0.000 2.898 154 F HA 0.267 4.794 4.527 0.000 0.000 0.290 154 F C 1.371 177.167 175.800 -0.008 0.000 1.195 154 F CA -0.689 57.305 58.000 -0.011 0.000 1.387 154 F CB -0.357 38.636 39.000 -0.012 0.000 0.976 154 F HN -0.046 nan 8.300 nan 0.000 0.510 155 A N -0.346 122.549 122.820 0.125 0.000 1.933 155 A HA -0.170 4.150 4.320 0.000 0.000 0.218 155 A C 2.148 179.776 177.584 0.073 0.000 1.175 155 A CA 1.644 53.726 52.037 0.075 0.000 0.628 155 A CB -0.445 18.577 19.000 0.037 0.000 0.814 155 A HN 0.264 nan 8.150 nan 0.000 0.444 156 D N -0.278 120.172 120.400 0.083 0.000 2.248 156 D HA -0.191 4.450 4.640 0.000 0.000 0.189 156 D C 1.248 177.577 176.300 0.049 0.000 1.011 156 D CA 1.796 55.834 54.000 0.064 0.000 0.868 156 D CB -0.445 40.400 40.800 0.076 0.000 0.931 156 D HN 0.575 nan 8.370 nan 0.000 0.449 157 Q N 0.620 120.456 119.800 0.060 0.000 2.263 157 Q HA 0.065 4.405 4.340 0.000 0.000 0.270 157 Q C -2.110 173.907 176.000 0.028 0.000 1.104 157 Q CA -0.855 54.963 55.803 0.025 0.000 0.909 157 Q CB 1.501 30.240 28.738 0.002 0.000 1.214 157 Q HN 0.009 nan 8.270 nan 0.000 0.400 158 P HA -0.020 nan 4.420 nan 0.000 0.227 158 P C -0.456 176.853 177.300 0.015 0.000 1.161 158 P CA 0.359 63.469 63.100 0.016 0.000 0.788 158 P CB 0.273 31.980 31.700 0.011 0.000 0.822 159 N N 0.761 119.467 118.700 0.009 0.000 2.399 159 N HA 0.125 4.865 4.740 0.000 0.000 0.259 159 N C 1.060 176.580 175.510 0.018 0.000 1.160 159 N CA 0.076 53.132 53.050 0.010 0.000 0.946 159 N CB 0.670 39.158 38.487 0.002 0.000 1.156 159 N HN -0.128 nan 8.380 nan 0.000 0.489 160 A N 4.925 127.758 122.820 0.022 0.000 2.015 160 A HA -0.076 4.244 4.320 0.000 0.000 0.219 160 A C 2.101 179.707 177.584 0.036 0.000 1.163 160 A CA 0.814 52.869 52.037 0.030 0.000 0.646 160 A CB -0.248 18.768 19.000 0.027 0.000 0.806 160 A HN 0.775 nan 8.150 nan 0.000 0.448 161 I N -0.326 120.264 120.570 0.034 0.000 2.162 161 I HA -0.207 3.963 4.170 0.000 0.000 0.238 161 I C 2.215 178.364 176.117 0.053 0.000 1.076 161 I CA 1.113 62.441 61.300 0.046 0.000 1.353 161 I CB -0.228 37.797 38.000 0.042 0.000 1.063 161 I HN 0.250 nan 8.210 nan 0.000 0.408 162 L N 0.063 121.307 121.223 0.036 0.000 2.291 162 L HA -0.124 4.216 4.340 0.000 0.000 0.214 162 L C 2.643 179.508 176.870 -0.008 0.000 1.120 162 L CA 0.814 55.665 54.840 0.018 0.000 0.799 162 L CB -0.736 41.322 42.059 -0.001 0.000 0.925 162 L HN 0.286 nan 8.230 nan 0.000 0.446 163 R N 0.865 121.372 120.500 0.011 0.000 2.083 163 R HA -0.173 4.167 4.340 0.000 0.000 0.237 163 R C 2.401 178.760 176.300 0.098 0.000 1.137 163 R CA 1.593 57.721 56.100 0.047 0.000 0.951 163 R CB -0.032 30.313 30.300 0.075 0.000 0.851 163 R HN 0.302 nan 8.270 nan 0.000 0.434 164 R N -0.134 120.411 120.500 0.076 0.000 2.148 164 R HA -0.056 4.284 4.340 0.000 0.000 0.223 164 R C 2.290 178.634 176.300 0.074 0.000 1.088 164 R CA 0.886 57.033 56.100 0.078 0.000 0.985 164 R CB -0.053 30.285 30.300 0.065 0.000 0.880 164 R HN 0.162 nan 8.270 nan 0.000 0.451 165 K N 1.056 121.492 120.400 0.060 0.000 2.116 165 K HA -0.126 4.194 4.320 0.000 0.000 0.203 165 K C 1.830 178.431 176.600 0.002 0.000 1.052 165 K CA 1.131 57.435 56.287 0.029 0.000 0.952 165 K CB 0.205 32.725 32.500 0.034 0.000 0.729 165 K HN 0.167 nan 8.250 nan 0.000 0.446 166 Q N -0.086 119.706 119.800 -0.014 0.000 2.124 166 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 166 Q C 2.039 178.160 176.000 0.202 0.000 0.977 166 Q CA 1.592 57.357 55.803 -0.063 0.000 0.850 166 Q CB -0.115 28.366 28.738 -0.429 0.000 0.901 166 Q HN 0.373 nan 8.270 nan 0.000 0.429 167 A N 0.918 123.903 122.820 0.276 0.000 1.873 167 A HA -0.200 4.120 4.320 0.000 0.000 0.215 167 A C 2.014 179.646 177.584 0.080 0.000 1.186 167 A CA 1.515 53.688 52.037 0.226 0.000 0.616 167 A CB -0.416 18.659 19.000 0.125 0.000 0.823 167 A HN 0.167 nan 8.150 nan 0.000 0.442 168 R N -0.084 120.450 120.500 0.056 0.000 2.092 168 R HA -0.161 4.179 4.340 0.000 0.000 0.231 168 R C 2.581 178.932 176.300 0.084 0.000 1.119 168 R CA 1.666 57.801 56.100 0.057 0.000 0.970 168 R CB -0.278 30.073 30.300 0.085 0.000 0.864 168 R HN 0.868 nan 8.270 nan 0.000 0.440 169 Q N -1.036 118.790 119.800 0.042 0.000 2.167 169 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 169 Q C 1.743 177.773 176.000 0.051 0.000 0.970 169 Q CA 1.437 57.251 55.803 0.019 0.000 0.855 169 Q CB -0.075 28.640 28.738 -0.038 0.000 0.911 169 Q HN 0.285 nan 8.270 nan 0.000 0.438 170 A N 1.464 124.329 122.820 0.075 0.000 1.903 170 A HA 0.226 4.546 4.320 0.000 0.000 0.213 170 A C 2.411 180.031 177.584 0.060 0.000 1.185 170 A CA 1.085 53.166 52.037 0.074 0.000 0.628 170 A CB -0.774 18.291 19.000 0.108 0.000 0.830 170 A HN 0.507 nan 8.150 nan 0.000 0.446 171 A N 1.043 123.885 122.820 0.038 0.000 1.933 171 A HA -0.165 4.155 4.320 0.000 0.000 0.218 171 A C 2.053 179.770 177.584 0.222 0.000 1.175 171 A CA 1.958 53.996 52.037 0.001 0.000 0.628 171 A CB -0.460 18.367 19.000 -0.288 0.000 0.814 171 A HN 0.624 nan 8.150 nan 0.000 0.444 172 R N 0.311 120.989 120.500 0.296 0.000 2.328 172 R HA 0.253 4.593 4.340 0.000 0.000 0.207 172 R C 1.594 177.972 176.300 0.130 0.000 1.056 172 R CA 1.310 57.571 56.100 0.267 0.000 1.016 172 R CB -1.387 29.010 30.300 0.161 0.000 0.872 172 R HN 0.274 nan 8.270 nan 0.000 0.471 173 A N 1.256 124.138 122.820 0.103 0.000 1.997 173 A HA -0.186 4.134 4.320 0.000 0.000 0.221 173 A C 2.144 179.765 177.584 0.061 0.000 1.172 173 A CA 2.120 54.197 52.037 0.065 0.000 0.645 173 A CB -0.723 18.308 19.000 0.052 0.000 0.813 173 A HN 0.421 nan 8.150 nan 0.000 0.454 174 V N -2.921 117.045 119.914 0.087 0.000 3.649 174 V HA 0.341 4.461 4.120 0.000 0.000 0.275 174 V C 0.723 176.845 176.094 0.047 0.000 1.281 174 V CA -0.152 62.188 62.300 0.068 0.000 1.143 174 V CB -0.917 30.956 31.823 0.084 0.000 0.892 174 V HN 0.330 nan 8.190 nan 0.000 0.441 175 L N 3.276 124.518 121.223 0.032 0.000 2.380 175 L HA 0.394 4.734 4.340 0.000 0.000 0.273 175 L C -1.697 175.161 176.870 -0.020 0.000 1.138 175 L CA -1.475 53.346 54.840 -0.032 0.000 0.832 175 L CB 0.705 42.700 42.059 -0.106 0.000 1.124 175 L HN 0.176 nan 8.230 nan 0.000 0.454 176 P HA 0.156 nan 4.420 nan 0.000 0.276 176 P C -0.141 177.149 177.300 -0.017 0.000 1.244 176 P CA -0.582 62.508 63.100 -0.017 0.000 0.801 176 P CB 0.812 32.500 31.700 -0.021 0.000 1.006 177 N N 0.942 119.637 118.700 -0.007 0.000 2.184 177 N HA -0.173 4.567 4.740 0.000 0.000 0.190 177 N C 1.579 177.084 175.510 -0.007 0.000 1.011 177 N CA 1.720 54.770 53.050 -0.001 0.000 0.867 177 N CB -0.722 37.765 38.487 -0.000 0.000 0.993 177 N HN 0.536 nan 8.380 nan 0.000 0.433 178 A N 0.104 122.915 122.820 -0.015 0.000 2.235 178 A HA 0.036 4.356 4.320 0.000 0.000 0.208 178 A C 0.787 178.355 177.584 -0.027 0.000 1.172 178 A CA 0.208 52.234 52.037 -0.019 0.000 0.786 178 A CB -0.427 18.561 19.000 -0.020 0.000 0.804 178 A HN 0.113 nan 8.150 nan 0.000 0.479 179 T N 1.784 116.318 114.554 -0.035 0.000 2.908 179 T HA 0.059 4.409 4.350 0.000 0.000 0.301 179 T C 0.222 174.898 174.700 -0.040 0.000 1.019 179 T CA 0.099 62.170 62.100 -0.049 0.000 1.152 179 T CB 0.358 69.186 68.868 -0.066 0.000 0.966 179 T HN 0.531 nan 8.240 nan 0.000 0.540 180 E N 1.660 121.834 120.200 -0.043 0.000 2.392 180 E HA 0.154 4.504 4.350 0.000 0.000 0.264 180 E C 0.109 176.687 176.600 -0.036 0.000 1.024 180 E CA 0.123 56.500 56.400 -0.038 0.000 0.903 180 E CB 0.683 30.360 29.700 -0.038 0.000 0.963 180 E HN 0.605 nan 8.360 nan 0.000 0.432 181 T N 3.140 117.673 114.554 -0.034 0.000 2.858 181 T HA 0.629 4.979 4.350 0.000 0.000 0.285 181 T C -1.191 173.481 174.700 -0.046 0.000 1.052 181 T CA -0.682 61.402 62.100 -0.027 0.000 1.009 181 T CB 0.916 69.772 68.868 -0.020 0.000 1.241 181 T HN 0.487 nan 8.240 nan 0.000 0.542 182 R N 1.070 121.552 120.500 -0.030 0.000 2.604 182 R HA 0.737 5.077 4.340 0.000 0.000 0.281 182 R C -1.430 174.879 176.300 0.015 0.000 1.020 182 R CA -0.770 55.283 56.100 -0.078 0.000 0.899 182 R CB 2.144 32.416 30.300 -0.046 0.000 1.205 182 R HN 0.644 nan 8.270 nan 0.000 0.450 183 I N 1.452 122.018 120.570 -0.006 0.000 2.775 183 I HA 0.331 4.502 4.170 0.000 0.000 0.295 183 I C -1.349 174.900 176.117 0.219 0.000 1.287 183 I CA -1.028 60.345 61.300 0.121 0.000 1.029 183 I CB 2.450 40.497 38.000 0.078 0.000 1.282 183 I HN 0.323 nan 8.210 nan 0.000 0.426 184 V N 7.221 127.300 119.914 0.274 0.000 2.407 184 V HA 0.438 4.558 4.120 0.000 0.000 0.278 184 V C -0.354 175.850 176.094 0.184 0.000 1.037 184 V CA -0.459 61.995 62.300 0.257 0.000 0.900 184 V CB 1.408 33.347 31.823 0.193 0.000 0.983 184 V HN 0.423 nan 8.190 nan 0.000 0.459 185 V N 4.199 124.202 119.914 0.149 0.000 2.444 185 V HA 0.518 4.638 4.120 0.000 0.000 0.294 185 V C 0.061 176.124 176.094 -0.052 0.000 1.022 185 V CA -0.299 61.991 62.300 -0.018 0.000 0.850 185 V CB 2.130 33.909 31.823 -0.074 0.000 0.992 185 V HN 0.933 nan 8.190 nan 0.000 0.426 186 T N 3.429 117.858 114.554 -0.209 0.000 2.807 186 T HA 0.798 5.148 4.350 0.000 0.000 0.279 186 T C 0.146 174.743 174.700 -0.173 0.000 0.993 186 T CA -0.487 61.562 62.100 -0.086 0.000 0.970 186 T CB 1.756 70.604 68.868 -0.033 0.000 0.950 186 T HN 1.023 nan 8.240 nan 0.000 0.441 187 G N 2.156 110.955 108.800 -0.002 0.000 2.696 187 G HA2 0.557 4.517 3.960 0.000 0.000 0.295 187 G HA3 0.557 4.517 3.960 0.000 0.000 0.295 187 G C -0.779 174.268 174.900 0.246 0.000 1.398 187 G CA -1.069 44.034 45.100 0.006 0.000 0.920 187 G HN 0.748 nan 8.290 nan 0.000 0.492 188 N N -0.732 118.083 118.700 0.192 0.000 2.347 188 N HA 0.168 4.908 4.740 0.000 0.000 0.253 188 N C 0.743 176.567 175.510 0.524 0.000 1.274 188 N CA -0.498 52.702 53.050 0.251 0.000 0.941 188 N CB 0.599 39.136 38.487 0.084 0.000 1.200 188 N HN 0.369 nan 8.380 nan 0.000 0.514 189 Y N -0.956 119.582 120.300 0.398 0.000 2.224 189 Y HA -0.067 4.484 4.550 0.000 0.000 0.289 189 Y C 2.556 178.665 175.900 0.349 0.000 1.146 189 Y CA 1.122 59.503 58.100 0.468 0.000 1.182 189 Y CB -0.709 37.933 38.460 0.303 0.000 0.983 189 Y HN 0.645 nan 8.280 nan 0.000 0.524 190 R N 0.217 120.937 120.500 0.367 0.000 2.073 190 R HA -0.147 4.193 4.340 0.000 0.000 0.234 190 R C 2.389 178.789 176.300 0.167 0.000 1.134 190 R CA 1.363 57.585 56.100 0.203 0.000 0.952 190 R CB -0.348 30.012 30.300 0.101 0.000 0.850 190 R HN 0.248 nan 8.270 nan 0.000 0.433 191 A N 0.025 122.912 122.820 0.112 0.000 1.902 191 A HA -0.176 4.144 4.320 0.000 0.000 0.217 191 A C 1.928 179.564 177.584 0.087 0.000 1.181 191 A CA 1.287 53.284 52.037 -0.067 0.000 0.623 191 A CB -1.026 17.807 19.000 -0.278 0.000 0.818 191 A HN 0.603 nan 8.150 nan 0.000 0.443 192 W N -0.275 121.310 121.300 0.475 0.000 2.358 192 W HA -0.131 4.529 4.660 0.000 0.000 0.303 192 W C 2.691 179.502 176.519 0.486 0.000 1.208 192 W CA 1.300 59.011 57.345 0.609 0.000 1.274 192 W CB -0.127 29.715 29.460 0.636 0.000 1.138 192 W HN 0.244 nan 8.180 nan 0.000 0.515 193 R N -0.926 119.953 120.500 0.632 0.000 2.083 193 R HA -0.228 4.112 4.340 0.000 0.000 0.237 193 R C 1.919 178.429 176.300 0.350 0.000 1.137 193 R CA 1.980 58.349 56.100 0.447 0.000 0.951 193 R CB -0.879 29.605 30.300 0.307 0.000 0.851 193 R HN 0.284 nan 8.270 nan 0.000 0.434 194 H N -0.203 118.971 119.070 0.173 0.000 2.357 194 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 194 H C 1.734 177.125 175.328 0.104 0.000 1.082 194 H CA 1.746 57.851 56.048 0.094 0.000 1.342 194 H CB -0.191 29.582 29.762 0.018 0.000 1.389 194 H HN 0.168 nan 8.280 nan 0.000 0.511 195 F N 0.545 120.470 119.950 -0.042 0.000 2.102 195 F HA -0.150 4.377 4.527 0.000 0.000 0.298 195 F C 2.076 177.839 175.800 -0.062 0.000 1.105 195 F CA 1.672 59.560 58.000 -0.186 0.000 1.239 195 F CB -0.585 38.428 39.000 0.022 0.000 0.991 195 F HN 0.195 nan 8.300 nan 0.000 0.474 196 I N 0.449 120.979 120.570 -0.067 0.000 2.179 196 I HA -0.313 3.857 4.170 0.000 0.000 0.242 196 I C 2.744 178.710 176.117 -0.253 0.000 1.088 196 I CA 1.284 62.397 61.300 -0.312 0.000 1.357 196 I CB -1.036 36.689 38.000 -0.458 0.000 1.051 196 I HN 0.261 nan 8.210 nan 0.000 0.409 197 A N 0.646 123.434 122.820 -0.054 0.000 1.917 197 A HA -0.230 4.090 4.320 0.000 0.000 0.219 197 A C 2.311 179.860 177.584 -0.058 0.000 1.182 197 A CA 1.789 53.889 52.037 0.106 0.000 0.633 197 A CB -0.402 18.691 19.000 0.155 0.000 0.819 197 A HN 0.323 nan 8.150 nan 0.000 0.448 198 M N -1.569 117.912 119.600 -0.197 0.000 2.287 198 M HA 0.074 4.554 4.480 0.000 0.000 0.266 198 M C 1.816 178.038 176.300 -0.130 0.000 1.079 198 M CA 1.036 56.241 55.300 -0.160 0.000 1.146 198 M CB -0.865 31.640 32.600 -0.157 0.000 1.374 198 M HN 0.257 nan 8.290 nan 0.000 0.435 199 R N -0.117 120.216 120.500 -0.278 0.000 2.254 199 R HA 0.321 4.661 4.340 0.000 0.000 0.193 199 R C 0.853 177.022 176.300 -0.219 0.000 0.929 199 R CA 0.451 56.380 56.100 -0.284 0.000 1.038 199 R CB -0.340 29.599 30.300 -0.601 0.000 1.009 199 R HN 0.213 nan 8.270 nan 0.000 0.512 200 A N 1.936 124.628 122.820 -0.212 0.000 3.197 200 A HA 0.252 4.573 4.320 0.000 0.000 0.263 200 A C 0.126 177.687 177.584 -0.039 0.000 1.524 200 A CA -0.100 51.863 52.037 -0.123 0.000 1.176 200 A CB -0.394 18.525 19.000 -0.135 0.000 1.096 200 A HN 0.169 nan 8.150 nan 0.000 0.655 201 S N -1.009 114.679 115.700 -0.021 0.000 2.595 201 S HA 0.368 4.838 4.470 0.000 0.000 0.281 201 S C 0.634 175.235 174.600 0.001 0.000 1.117 201 S CA 0.049 58.267 58.200 0.029 0.000 0.873 201 S CB 1.187 64.448 63.200 0.103 0.000 1.108 201 S HN 0.540 nan 8.310 nan 0.000 0.477 202 E N 0.712 120.881 120.200 -0.052 0.000 2.333 202 E HA -0.206 4.144 4.350 0.000 0.000 0.198 202 E C 0.791 177.275 176.600 -0.193 0.000 1.007 202 E CA 1.101 57.417 56.400 -0.140 0.000 0.845 202 E CB -0.576 29.006 29.700 -0.197 0.000 0.766 202 E HN 0.805 nan 8.360 nan 0.000 0.507 203 H N 0.952 120.015 119.070 -0.012 0.000 2.495 203 H HA 0.207 4.763 4.556 0.000 0.000 0.287 203 H C 0.947 176.269 175.328 -0.011 0.000 1.033 203 H CA 0.770 56.812 56.048 -0.010 0.000 1.307 203 H CB 0.086 29.844 29.762 -0.008 0.000 1.401 203 H HN 0.253 nan 8.280 nan 0.000 0.555 204 A N 1.352 124.221 122.820 0.081 0.000 2.302 204 A HA 0.072 4.392 4.320 0.000 0.000 0.285 204 A C 0.281 177.876 177.584 0.018 0.000 1.105 204 A CA -0.579 51.483 52.037 0.042 0.000 0.816 204 A CB 0.560 19.567 19.000 0.012 0.000 1.067 204 A HN 0.152 nan 8.150 nan 0.000 0.489 205 D N 0.655 121.068 120.400 0.022 0.000 2.506 205 D HA 0.010 4.651 4.640 0.000 0.000 0.234 205 D C 1.649 177.952 176.300 0.005 0.000 1.143 205 D CA 0.645 54.653 54.000 0.014 0.000 0.871 205 D CB 1.001 41.814 40.800 0.022 0.000 1.190 205 D HN 0.412 nan 8.370 nan 0.000 0.459 206 V N 1.685 121.598 119.914 -0.002 0.000 2.594 206 V HA -0.162 3.958 4.120 0.000 0.000 0.253 206 V C 2.071 178.163 176.094 -0.003 0.000 1.069 206 V CA 1.778 64.073 62.300 -0.008 0.000 1.082 206 V CB -0.637 31.180 31.823 -0.011 0.000 0.680 206 V HN 0.638 nan 8.190 nan 0.000 0.469 207 E N 0.421 120.625 120.200 0.006 0.000 2.028 207 E HA -0.174 4.176 4.350 0.000 0.000 0.191 207 E C 2.166 178.781 176.600 0.025 0.000 0.988 207 E CA 1.693 58.100 56.400 0.011 0.000 0.799 207 E CB -0.155 29.554 29.700 0.016 0.000 0.755 207 E HN 0.666 nan 8.360 nan 0.000 0.447 208 I N 0.767 121.362 120.570 0.042 0.000 2.394 208 I HA -0.227 3.944 4.170 0.000 0.000 0.251 208 I C 2.673 178.800 176.117 0.017 0.000 1.136 208 I CA 0.741 62.086 61.300 0.075 0.000 1.425 208 I CB -0.069 38.001 38.000 0.116 0.000 1.079 208 I HN 0.083 nan 8.210 nan 0.000 0.425 209 R N 0.814 121.304 120.500 -0.017 0.000 2.073 209 R HA -0.246 4.094 4.340 0.000 0.000 0.234 209 R C 2.525 178.798 176.300 -0.045 0.000 1.134 209 R CA 1.798 57.866 56.100 -0.052 0.000 0.952 209 R CB -0.343 29.934 30.300 -0.038 0.000 0.850 209 R HN 0.306 nan 8.270 nan 0.000 0.433 210 R N 0.412 120.897 120.500 -0.025 0.000 2.081 210 R HA -0.167 4.173 4.340 0.000 0.000 0.235 210 R C 2.381 178.664 176.300 -0.029 0.000 1.131 210 R CA 1.570 57.653 56.100 -0.028 0.000 0.960 210 R CB -0.372 29.914 30.300 -0.022 0.000 0.856 210 R HN 0.268 nan 8.270 nan 0.000 0.436 211 L N 0.692 121.917 121.223 0.004 0.000 1.994 211 L HA -0.089 4.251 4.340 0.000 0.000 0.208 211 L C 2.297 179.199 176.870 0.053 0.000 1.071 211 L CA 2.307 57.166 54.840 0.032 0.000 0.745 211 L CB -0.810 41.319 42.059 0.117 0.000 0.892 211 L HN 0.234 nan 8.230 nan 0.000 0.431 212 A N -0.215 122.641 122.820 0.061 0.000 1.908 212 A HA -0.183 4.137 4.320 0.000 0.000 0.218 212 A C 2.200 179.742 177.584 -0.070 0.000 1.181 212 A CA 1.966 54.006 52.037 0.004 0.000 0.627 212 A CB -0.828 17.950 19.000 -0.372 0.000 0.818 212 A HN 0.489 nan 8.150 nan 0.000 0.445 213 I N -0.160 120.357 120.570 -0.089 0.000 2.179 213 I HA -0.202 3.968 4.170 0.000 0.000 0.242 213 I C 2.472 178.519 176.117 -0.117 0.000 1.088 213 I CA 2.033 63.276 61.300 -0.095 0.000 1.357 213 I CB -1.320 36.639 38.000 -0.067 0.000 1.051 213 I HN 0.458 nan 8.210 nan 0.000 0.409 214 E N 0.823 120.949 120.200 -0.124 0.000 2.085 214 E HA -0.196 4.154 4.350 0.000 0.000 0.194 214 E C 2.387 178.818 176.600 -0.282 0.000 0.994 214 E CA 1.694 57.991 56.400 -0.172 0.000 0.801 214 E CB -0.302 29.298 29.700 -0.167 0.000 0.743 214 E HN 0.466 nan 8.360 nan 0.000 0.453 215 C N 0.041 119.134 119.300 -0.344 0.000 2.432 215 C HA -0.074 4.386 4.460 0.000 0.000 0.277 215 C C 2.597 177.341 174.990 -0.410 0.000 1.249 215 C CA 0.755 59.434 59.018 -0.565 0.000 1.725 215 C CB -1.237 26.214 27.740 -0.482 0.000 2.028 215 C HN 0.558 nan 8.230 nan 0.000 0.477 216 L N 1.600 122.651 121.223 -0.286 0.000 2.042 216 L HA -0.152 4.188 4.340 0.000 0.000 0.210 216 L C 2.614 179.319 176.870 -0.275 0.000 1.076 216 L CA 1.875 56.530 54.840 -0.307 0.000 0.749 216 L CB -0.755 41.176 42.059 -0.213 0.000 0.893 216 L HN 0.257 nan 8.230 nan 0.000 0.432 217 R N -0.959 119.425 120.500 -0.193 0.000 2.081 217 R HA -0.146 4.194 4.340 0.000 0.000 0.235 217 R C 2.276 178.489 176.300 -0.145 0.000 1.131 217 R CA 1.867 57.886 56.100 -0.135 0.000 0.960 217 R CB -0.342 29.898 30.300 -0.099 0.000 0.856 217 R HN 0.606 nan 8.270 nan 0.000 0.436 218 Q N 0.272 119.972 119.800 -0.167 0.000 2.137 218 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 218 Q C 2.263 178.169 176.000 -0.157 0.000 0.960 218 Q CA 0.881 56.628 55.803 -0.094 0.000 0.847 218 Q CB 0.046 28.799 28.738 0.025 0.000 0.915 218 Q HN 0.328 nan 8.270 nan 0.000 0.448 219 L N 0.377 121.398 121.223 -0.337 0.000 2.046 219 L HA -0.186 4.154 4.340 0.000 0.000 0.208 219 L C 2.533 179.060 176.870 -0.570 0.000 1.077 219 L CA 1.074 55.527 54.840 -0.644 0.000 0.747 219 L CB -0.604 40.654 42.059 -1.335 0.000 0.896 219 L HN 0.197 nan 8.230 nan 0.000 0.432 220 A N 0.008 122.570 122.820 -0.430 0.000 1.940 220 A HA -0.203 4.117 4.320 0.000 0.000 0.219 220 A C 2.518 180.084 177.584 -0.030 0.000 1.176 220 A CA 1.741 53.720 52.037 -0.096 0.000 0.631 220 A CB -0.701 18.294 19.000 -0.009 0.000 0.814 220 A HN 0.421 nan 8.150 nan 0.000 0.446 221 A N -0.770 122.012 122.820 -0.063 0.000 1.972 221 A HA 0.023 4.343 4.320 0.000 0.000 0.219 221 A C 2.168 179.749 177.584 -0.005 0.000 1.169 221 A CA 1.840 53.864 52.037 -0.023 0.000 0.635 221 A CB -0.625 18.358 19.000 -0.028 0.000 0.810 221 A HN 0.398 nan 8.150 nan 0.000 0.446 222 V N -1.709 118.189 119.914 -0.027 0.000 2.535 222 V HA 0.233 4.353 4.120 0.000 0.000 0.246 222 V C 1.353 177.491 176.094 0.072 0.000 1.045 222 V CA 1.435 63.748 62.300 0.020 0.000 1.058 222 V CB -0.260 31.567 31.823 0.007 0.000 0.689 222 V HN 0.622 nan 8.190 nan 0.000 0.461 223 A N -0.543 122.316 122.820 0.066 0.000 3.127 223 A HA 0.595 4.915 4.320 0.000 0.000 0.319 223 A C -1.983 175.706 177.584 0.176 0.000 1.104 223 A CA -0.769 51.334 52.037 0.110 0.000 0.802 223 A CB 0.567 19.545 19.000 -0.037 0.000 1.193 223 A HN 0.225 nan 8.150 nan 0.000 0.479 224 P HA -0.201 nan 4.420 nan 0.000 0.215 224 P C 1.858 179.245 177.300 0.144 0.000 1.157 224 P CA 2.306 65.490 63.100 0.138 0.000 0.868 224 P CB 0.308 32.064 31.700 0.093 0.000 0.788 225 A N -0.671 122.213 122.820 0.108 0.000 1.933 225 A HA -0.141 4.179 4.320 0.000 0.000 0.218 225 A C 2.309 179.918 177.584 0.043 0.000 1.175 225 A CA 1.666 53.751 52.037 0.080 0.000 0.628 225 A CB -1.696 17.354 19.000 0.083 0.000 0.814 225 A HN 0.054 nan 8.150 nan 0.000 0.444 226 V N -1.858 118.059 119.914 0.005 0.000 2.626 226 V HA -0.167 3.953 4.120 0.000 0.000 0.252 226 V C 1.594 177.436 176.094 -0.420 0.000 1.067 226 V CA 1.626 63.792 62.300 -0.223 0.000 1.081 226 V CB -0.790 30.775 31.823 -0.430 0.000 0.686 226 V HN 0.593 nan 8.190 nan 0.000 0.468 227 F N -0.852 119.150 119.950 0.086 0.000 2.661 227 F HA 0.493 5.020 4.527 0.000 0.000 0.306 227 F C 1.918 177.848 175.800 0.216 0.000 1.094 227 F CA 0.399 58.525 58.000 0.209 0.000 1.254 227 F CB -0.263 38.805 39.000 0.114 0.000 1.040 227 F HN 0.004 nan 8.300 nan 0.000 0.562 228 A N 0.603 123.552 122.820 0.216 0.000 1.972 228 A HA -0.195 4.125 4.320 0.000 0.000 0.219 228 A C 2.008 179.652 177.584 0.100 0.000 1.169 228 A CA 1.992 54.116 52.037 0.145 0.000 0.635 228 A CB -0.614 18.438 19.000 0.087 0.000 0.810 228 A HN 0.414 nan 8.150 nan 0.000 0.446 229 D N -1.031 119.386 120.400 0.029 0.000 2.348 229 D HA -0.046 4.594 4.640 0.000 0.000 0.216 229 D C 0.030 176.234 176.300 -0.160 0.000 0.970 229 D CA 0.115 54.060 54.000 -0.092 0.000 0.889 229 D CB -0.487 40.204 40.800 -0.181 0.000 0.912 229 D HN 0.394 nan 8.370 nan 0.000 0.524 230 F N 1.505 121.502 119.950 0.079 0.000 2.420 230 F HA 0.267 4.794 4.527 0.000 0.000 0.352 230 F C 0.980 176.817 175.800 0.061 0.000 1.108 230 F CA -0.318 57.729 58.000 0.079 0.000 1.162 230 F CB 0.922 39.996 39.000 0.124 0.000 1.118 230 F HN -0.300 nan 8.300 nan 0.000 0.510 231 E N 3.237 123.562 120.200 0.208 0.000 2.199 231 E HA 0.306 4.656 4.350 0.000 0.000 0.265 231 E C -0.949 175.716 176.600 0.108 0.000 0.882 231 E CA -0.673 55.802 56.400 0.125 0.000 0.759 231 E CB 2.662 32.405 29.700 0.071 0.000 1.148 231 E HN 0.225 nan 8.360 nan 0.000 0.412 232 V N 3.053 123.015 119.914 0.080 0.000 2.530 232 V HA 0.214 4.334 4.120 0.000 0.000 0.282 232 V C 0.396 176.512 176.094 0.036 0.000 1.048 232 V CA 0.173 62.504 62.300 0.051 0.000 0.997 232 V CB 1.218 33.059 31.823 0.030 0.000 0.987 232 V HN 0.617 nan 8.190 nan 0.000 0.477 233 T N 3.196 117.767 114.554 0.028 0.000 2.908 233 T HA 0.458 4.808 4.350 0.000 0.000 0.290 233 T C -0.109 174.596 174.700 0.007 0.000 1.034 233 T CA -0.448 61.662 62.100 0.017 0.000 1.010 233 T CB 1.697 70.576 68.868 0.017 0.000 1.068 233 T HN 0.680 nan 8.240 nan 0.000 0.481 234 T N 2.990 117.546 114.554 0.003 0.000 2.795 234 T HA 0.541 4.891 4.350 0.000 0.000 0.282 234 T C 0.368 175.065 174.700 -0.006 0.000 0.980 234 T CA -0.620 61.478 62.100 -0.003 0.000 1.012 234 T CB 0.459 69.324 68.868 -0.004 0.000 0.936 234 T HN 0.291 nan 8.240 nan 0.000 0.457 235 L N 1.686 122.902 121.223 -0.011 0.000 2.479 235 L HA 0.407 4.747 4.340 0.000 0.000 0.249 235 L C 2.076 178.939 176.870 -0.013 0.000 1.178 235 L CA -0.775 54.057 54.840 -0.014 0.000 0.811 235 L CB 0.120 42.166 42.059 -0.022 0.000 1.187 235 L HN 0.781 nan 8.230 nan 0.000 0.480 236 A N 0.585 123.396 122.820 -0.014 0.000 1.978 236 A HA -0.214 4.107 4.320 0.000 0.000 0.220 236 A C 1.638 179.215 177.584 -0.012 0.000 1.170 236 A CA 1.849 53.879 52.037 -0.012 0.000 0.636 236 A CB -0.688 18.305 19.000 -0.012 0.000 0.810 236 A HN 0.938 nan 8.150 nan 0.000 0.448 237 D N -2.312 118.079 120.400 -0.015 0.000 2.363 237 D HA 0.232 4.872 4.640 0.000 0.000 0.220 237 D C 1.268 177.560 176.300 -0.013 0.000 0.994 237 D CA 1.261 55.252 54.000 -0.014 0.000 0.890 237 D CB -0.470 40.320 40.800 -0.017 0.000 0.906 237 D HN 0.812 nan 8.370 nan 0.000 0.530 238 G N -0.039 108.754 108.800 -0.012 0.000 2.258 238 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 238 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 238 G C 0.638 175.530 174.900 -0.013 0.000 1.006 238 G CA 0.495 45.588 45.100 -0.011 0.000 0.620 238 G HN 0.817 nan 8.290 nan 0.000 0.511 239 T N -0.583 113.962 114.554 -0.015 0.000 2.748 239 T HA 0.537 4.887 4.350 0.000 0.000 0.304 239 T C 0.010 174.700 174.700 -0.017 0.000 1.041 239 T CA 0.590 62.679 62.100 -0.018 0.000 1.033 239 T CB 1.681 70.537 68.868 -0.020 0.000 0.995 239 T HN 0.469 nan 8.240 nan 0.000 0.536 240 E N -0.002 120.186 120.200 -0.019 0.000 2.199 240 E HA 0.615 4.965 4.350 0.000 0.000 0.269 240 E C -1.012 175.578 176.600 -0.017 0.000 0.899 240 E CA -0.974 55.417 56.400 -0.015 0.000 0.772 240 E CB 2.276 31.967 29.700 -0.016 0.000 1.155 240 E HN 0.421 nan 8.360 nan 0.000 0.408 241 V N 1.317 121.228 119.914 -0.006 0.000 2.881 241 V HA 0.788 4.908 4.120 0.000 0.000 0.316 241 V C -0.610 175.499 176.094 0.026 0.000 1.070 241 V CA -0.637 61.664 62.300 0.002 0.000 0.976 241 V CB 1.882 33.707 31.823 0.003 0.000 1.038 241 V HN 0.796 nan 8.190 nan 0.000 0.446 242 A N 1.766 124.615 122.820 0.048 0.000 2.371 242 A HA 0.881 5.201 4.320 0.000 0.000 0.311 242 A C -0.468 177.232 177.584 0.193 0.000 1.068 242 A CA -0.441 51.668 52.037 0.120 0.000 0.744 242 A CB 1.752 20.812 19.000 0.099 0.000 1.239 242 A HN 0.734 nan 8.150 nan 0.000 0.435 243 T N 0.920 115.602 114.554 0.213 0.000 2.933 243 T HA 0.658 5.008 4.350 0.000 0.000 0.305 243 T C -0.179 174.560 174.700 0.064 0.000 1.092 243 T CA -0.298 61.891 62.100 0.148 0.000 1.008 243 T CB 1.664 70.576 68.868 0.074 0.000 1.102 243 T HN 1.001 nan 8.240 nan 0.000 0.469 244 S N 0.000 115.654 115.700 -0.077 0.000 2.498 244 S HA 0.000 4.470 4.470 0.000 0.000 0.327 244 S CA 0.000 58.045 58.200 -0.259 0.000 1.107 244 S CB 0.000 62.785 63.200 -0.692 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517