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 3hzg_1_D 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 ATSPL 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 E N 0.906 121.103 120.200 -0.006 0.000 2.373 3 E HA 0.506 4.859 4.350 0.005 0.000 0.263 3 E C 0.016 176.614 176.600 -0.004 0.000 1.073 3 E CA 0.308 56.706 56.400 -0.003 0.000 0.894 3 E CB 0.714 30.412 29.700 -0.004 0.000 1.008 3 E HN 0.756 nan 8.360 nan 0.000 0.420 4 T N 0.175 114.729 114.554 -0.001 0.000 2.791 4 T HA 0.634 4.987 4.350 0.005 0.000 0.288 4 T C -0.346 174.348 174.700 -0.009 0.000 0.999 4 T CA -0.966 61.132 62.100 -0.004 0.000 0.952 4 T CB 1.434 70.303 68.868 0.002 0.000 0.938 4 T HN 0.433 nan 8.240 nan 0.000 0.444 5 A N 5.845 128.655 122.820 -0.016 0.000 2.366 5 A HA 0.688 5.011 4.320 0.005 0.000 0.272 5 A C -1.967 175.602 177.584 -0.026 0.000 1.135 5 A CA -1.440 50.584 52.037 -0.022 0.000 0.804 5 A CB -0.178 18.806 19.000 -0.028 0.000 1.064 5 A HN 0.768 nan 8.150 nan 0.000 0.499 6 P HA 0.310 nan 4.420 nan 0.000 0.282 6 P C -0.388 176.885 177.300 -0.045 0.000 1.249 6 P CA -0.653 62.428 63.100 -0.032 0.000 0.806 6 P CB 0.909 32.591 31.700 -0.029 0.000 0.984 7 L N 2.891 124.085 121.223 -0.049 0.000 2.559 7 L HA 0.118 4.461 4.340 0.005 0.000 0.282 7 L C 0.405 177.232 176.870 -0.073 0.000 1.232 7 L CA 0.934 55.736 54.840 -0.064 0.000 0.885 7 L CB -0.556 41.465 42.059 -0.063 0.000 1.131 7 L HN 0.519 nan 8.230 nan 0.000 0.498 8 R N 3.643 124.087 120.500 -0.093 0.000 2.515 8 R HA 0.658 5.000 4.340 0.005 0.000 0.291 8 R C -2.064 174.163 176.300 -0.123 0.000 1.046 8 R CA -0.642 55.401 56.100 -0.094 0.000 0.914 8 R CB 1.514 31.766 30.300 -0.080 0.000 1.191 8 R HN 0.494 nan 8.270 nan 0.000 0.435 9 V N 4.953 124.792 119.914 -0.125 0.000 2.376 9 V HA 0.366 4.489 4.120 0.005 0.000 0.287 9 V C -0.636 175.429 176.094 -0.047 0.000 1.015 9 V CA -0.660 61.543 62.300 -0.163 0.000 0.834 9 V CB 1.590 33.193 31.823 -0.366 0.000 1.001 9 V HN 0.763 nan 8.190 nan 0.000 0.428 10 Q N 3.832 123.695 119.800 0.104 0.000 2.333 10 Q HA 0.530 4.872 4.340 0.005 0.000 0.265 10 Q C -0.610 175.617 176.000 0.378 0.000 0.989 10 Q CA -0.592 55.333 55.803 0.204 0.000 0.842 10 Q CB 2.950 31.799 28.738 0.185 0.000 1.262 10 Q HN 0.698 nan 8.270 nan 0.000 0.451 11 L N 5.410 126.837 121.223 0.339 0.000 2.456 11 L HA 0.138 4.481 4.340 0.005 0.000 0.277 11 L C 0.553 177.465 176.870 0.069 0.000 1.124 11 L CA 0.275 55.218 54.840 0.173 0.000 0.880 11 L CB 0.222 42.334 42.059 0.088 0.000 1.192 11 L HN 0.810 nan 8.230 nan 0.000 0.463 12 I N 2.271 122.859 120.570 0.031 0.000 4.082 12 I HA 0.564 4.737 4.170 0.005 0.000 0.337 12 I C 0.201 176.311 176.117 -0.011 0.000 1.352 12 I CA -0.128 61.191 61.300 0.031 0.000 1.097 12 I CB 0.452 38.494 38.000 0.069 0.000 1.048 12 I HN 0.536 nan 8.210 nan 0.000 0.393 13 A N 2.033 124.817 122.820 -0.061 0.000 2.555 13 A HA 0.683 5.006 4.320 0.005 0.000 0.297 13 A C -0.791 176.754 177.584 -0.065 0.000 1.060 13 A CA -0.672 51.338 52.037 -0.046 0.000 0.710 13 A CB 1.338 20.323 19.000 -0.025 0.000 1.282 13 A HN 0.367 nan 8.150 nan 0.000 0.399 14 K N -0.016 120.373 120.400 -0.019 0.000 2.305 14 K HA 0.818 5.141 4.320 0.005 0.000 0.268 14 K C -1.009 175.609 176.600 0.030 0.000 1.034 14 K CA -0.728 55.565 56.287 0.009 0.000 0.879 14 K CB 1.349 33.866 32.500 0.029 0.000 1.506 14 K HN 0.383 nan 8.250 nan 0.000 0.425 15 T N 0.972 115.558 114.554 0.053 0.000 2.829 15 T HA 0.173 4.525 4.350 0.005 0.000 0.282 15 T C -1.397 173.359 174.700 0.092 0.000 0.990 15 T CA -0.202 61.932 62.100 0.057 0.000 1.028 15 T CB 1.006 69.893 68.868 0.033 0.000 0.951 15 T HN 0.500 nan 8.240 nan 0.000 0.460 16 D N 2.320 122.772 120.400 0.087 0.000 2.329 16 D HA 0.333 4.976 4.640 0.005 0.000 0.232 16 D C -1.188 175.197 176.300 0.142 0.000 1.088 16 D CA -0.591 53.466 54.000 0.095 0.000 0.835 16 D CB 0.341 41.167 40.800 0.044 0.000 1.078 16 D HN 0.223 nan 8.370 nan 0.000 0.495 17 F N 4.390 124.344 119.950 0.007 0.000 2.443 17 F HA 0.526 5.055 4.527 0.003 0.000 0.335 17 F C -1.237 174.547 175.800 -0.027 0.000 1.104 17 F CA -1.080 56.916 58.000 -0.007 0.000 1.013 17 F CB 0.915 39.933 39.000 0.030 0.000 1.136 17 F HN 0.278 nan 8.300 nan 0.000 0.470 18 L N 6.819 127.431 121.223 -1.019 0.000 2.454 18 L HA 0.497 4.840 4.340 0.005 0.000 0.258 18 L C -0.071 176.178 176.870 -1.034 0.000 1.025 18 L CA -0.905 53.470 54.840 -0.775 0.000 0.901 18 L CB 1.132 42.969 42.059 -0.370 0.000 1.210 18 L HN 0.827 nan 8.230 nan 0.000 0.457 19 A N 4.023 126.186 122.820 -1.096 0.000 2.567 19 A HA 0.392 4.714 4.320 0.005 0.000 0.240 19 A C -2.086 175.268 177.584 -0.383 0.000 1.053 19 A CA -0.515 51.140 52.037 -0.636 0.000 0.755 19 A CB -0.524 18.396 19.000 -0.133 0.000 0.978 19 A HN 0.391 nan 8.150 nan 0.000 0.507 20 P HA 0.213 nan 4.420 nan 0.000 0.282 20 P C -2.154 175.074 177.300 -0.120 0.000 1.274 20 P CA -1.479 61.497 63.100 -0.206 0.000 0.770 20 P CB 0.897 32.495 31.700 -0.171 0.000 0.867 21 P HA -0.100 nan 4.420 nan 0.000 0.223 21 P C 0.228 177.491 177.300 -0.061 0.000 1.151 21 P CA 1.048 64.103 63.100 -0.075 0.000 0.787 21 P CB 0.256 31.912 31.700 -0.073 0.000 0.788 22 D N -0.218 120.143 120.400 -0.065 0.000 2.325 22 D HA 0.081 4.724 4.640 0.005 0.000 0.234 22 D C 0.055 176.295 176.300 -0.100 0.000 1.122 22 D CA 0.200 54.163 54.000 -0.061 0.000 0.850 22 D CB -0.058 40.716 40.800 -0.044 0.000 0.921 22 D HN 0.047 nan 8.370 nan 0.000 0.513 23 V N 2.572 122.404 119.914 -0.138 0.000 2.384 23 V HA 0.264 4.387 4.120 0.005 0.000 0.287 23 V C -2.025 173.970 176.094 -0.165 0.000 1.020 23 V CA -1.535 60.584 62.300 -0.302 0.000 0.850 23 V CB 1.872 33.390 31.823 -0.509 0.000 0.987 23 V HN -0.027 nan 8.190 nan 0.000 0.436 24 P HA 0.163 nan 4.420 nan 0.000 0.237 24 P C -0.883 176.545 177.300 0.214 0.000 1.788 24 P CA 0.120 63.245 63.100 0.041 0.000 1.061 24 P CB -0.172 31.569 31.700 0.070 0.000 1.967 25 W N 2.644 123.930 121.300 -0.024 0.000 3.213 25 W HA 0.549 5.213 4.660 0.008 0.000 0.318 25 W C -1.557 175.012 176.519 0.083 0.000 1.248 25 W CA -0.177 57.227 57.345 0.099 0.000 1.187 25 W CB 1.724 31.340 29.460 0.261 0.000 1.403 25 W HN 0.180 nan 8.180 nan 0.000 0.556 26 T N 1.050 114.996 114.554 -1.013 0.000 2.802 26 T HA 0.749 5.102 4.350 0.005 0.000 0.311 26 T C -1.208 172.800 174.700 -1.154 0.000 1.405 26 T CA -0.676 60.747 62.100 -1.129 0.000 1.016 26 T CB 1.757 70.355 68.868 -0.449 0.000 1.352 26 T HN 0.669 nan 8.240 nan 0.000 0.498 27 T N 0.347 114.439 114.554 -0.770 0.000 2.802 27 T HA 0.436 4.789 4.350 0.005 0.000 0.311 27 T C -1.474 173.131 174.700 -0.159 0.000 1.405 27 T CA -0.527 61.359 62.100 -0.357 0.000 1.016 27 T CB 1.487 70.258 68.868 -0.163 0.000 1.352 27 T HN 0.880 nan 8.240 nan 0.000 0.498 28 D N 1.665 122.030 120.400 -0.058 0.000 2.934 28 D HA 0.506 5.149 4.640 0.005 0.000 0.237 28 D C 0.007 176.318 176.300 0.018 0.000 1.158 28 D CA -0.320 53.669 54.000 -0.019 0.000 0.971 28 D CB -0.465 40.335 40.800 0.000 0.000 1.123 28 D HN 0.753 nan 8.370 nan 0.000 0.467 29 A N 0.925 123.760 122.820 0.025 0.000 2.567 29 A HA 0.556 4.878 4.320 0.005 0.000 0.291 29 A C -1.684 175.961 177.584 0.102 0.000 1.048 29 A CA -0.870 51.208 52.037 0.069 0.000 0.661 29 A CB 1.274 20.329 19.000 0.092 0.000 1.288 29 A HN 0.320 nan 8.150 nan 0.000 0.424 30 D N -0.788 119.686 120.400 0.124 0.000 2.758 30 D HA 0.761 5.404 4.640 0.005 0.000 0.279 30 D C 0.775 177.187 176.300 0.187 0.000 1.111 30 D CA 0.290 54.403 54.000 0.189 0.000 1.109 30 D CB 0.121 41.010 40.800 0.149 0.000 1.428 30 D HN 2.063 nan 8.370 nan 0.000 0.586 31 G N -1.154 107.788 108.800 0.237 0.000 2.591 31 G HA2 -0.091 3.871 3.960 0.005 0.000 0.278 31 G HA3 -0.091 3.871 3.960 0.005 0.000 0.278 31 G C 1.091 176.079 174.900 0.146 0.000 1.293 31 G CA 1.186 46.407 45.100 0.201 0.000 0.930 31 G HN 1.256 nan 8.290 nan 0.000 0.562 32 G N 0.625 109.525 108.800 0.166 0.000 2.649 32 G HA2 -0.128 3.835 3.960 0.005 0.000 0.220 32 G HA3 -0.128 3.835 3.960 0.005 0.000 0.220 32 G C 0.222 175.246 174.900 0.207 0.000 1.189 32 G CA 2.462 47.669 45.100 0.177 0.000 0.777 32 G HN 0.757 nan 8.290 nan 0.000 0.602 33 P HA -0.042 nan 4.420 nan 0.000 0.218 33 P C 2.038 179.400 177.300 0.103 0.000 1.148 33 P CA 2.034 65.259 63.100 0.209 0.000 0.822 33 P CB -0.176 31.626 31.700 0.170 0.000 0.784 34 A N -0.775 122.049 122.820 0.007 0.000 1.898 34 A HA -0.114 4.209 4.320 0.005 0.000 0.214 34 A C 2.083 179.340 177.584 -0.545 0.000 1.183 34 A CA 1.051 53.017 52.037 -0.118 0.000 0.622 34 A CB -1.581 17.406 19.000 -0.023 0.000 0.824 34 A HN 0.139 nan 8.150 nan 0.000 0.444 35 L N 0.124 120.872 121.223 -0.791 0.000 2.042 35 L HA -0.130 4.212 4.340 0.005 0.000 0.210 35 L C 2.333 179.102 176.870 -0.168 0.000 1.076 35 L CA 1.922 56.381 54.840 -0.635 0.000 0.749 35 L CB -0.537 41.379 42.059 -0.238 0.000 0.893 35 L HN 0.155 nan 8.230 nan 0.000 0.432 36 V N -0.381 119.514 119.914 -0.031 0.000 2.358 36 V HA -0.264 3.858 4.120 0.005 0.000 0.246 36 V C 2.567 178.697 176.094 0.061 0.000 1.047 36 V CA 1.866 64.218 62.300 0.085 0.000 1.035 36 V CB -0.572 31.362 31.823 0.184 0.000 0.658 36 V HN 0.603 nan 8.190 nan 0.000 0.452 37 E N -0.245 119.977 120.200 0.035 0.000 2.077 37 E HA -0.275 4.078 4.350 0.005 0.000 0.193 37 E C 2.125 178.557 176.600 -0.280 0.000 0.989 37 E CA 1.613 57.947 56.400 -0.109 0.000 0.800 37 E CB -0.227 29.444 29.700 -0.050 0.000 0.746 37 E HN 0.547 nan 8.360 nan 0.000 0.452 38 F N 1.161 120.860 119.950 -0.418 0.000 2.126 38 F HA -0.189 4.339 4.527 0.003 0.000 0.299 38 F C 2.064 177.709 175.800 -0.258 0.000 1.096 38 F CA 1.766 59.448 58.000 -0.530 0.000 1.255 38 F CB -0.432 38.282 39.000 -0.477 0.000 0.997 38 F HN 0.101 nan 8.300 nan 0.000 0.479 39 A N 0.098 122.829 122.820 -0.149 0.000 1.930 39 A HA 0.005 4.328 4.320 0.005 0.000 0.217 39 A C 2.470 179.951 177.584 -0.171 0.000 1.175 39 A CA 1.480 53.395 52.037 -0.204 0.000 0.627 39 A CB -1.753 17.117 19.000 -0.217 0.000 0.815 39 A HN 0.501 nan 8.150 nan 0.000 0.443 40 G N -0.701 108.048 108.800 -0.085 0.000 2.408 40 G HA2 -0.184 3.779 3.960 0.005 0.000 0.217 40 G HA3 -0.184 3.779 3.960 0.005 0.000 0.217 40 G C 1.770 176.714 174.900 0.074 0.000 1.150 40 G CA 0.744 45.884 45.100 0.066 0.000 0.776 40 G HN 0.530 nan 8.290 nan 0.000 0.542 41 R N 0.245 120.572 120.500 -0.289 0.000 2.161 41 R HA 0.186 4.529 4.340 0.005 0.000 0.213 41 R C 2.949 178.678 176.300 -0.952 0.000 1.055 41 R CA 0.728 56.488 56.100 -0.567 0.000 0.996 41 R CB -0.208 29.582 30.300 -0.850 0.000 0.901 41 R HN 0.330 nan 8.270 nan 0.000 0.456 42 A N 0.809 123.091 122.820 -0.896 0.000 1.972 42 A HA -0.179 4.143 4.320 0.005 0.000 0.219 42 A C 2.315 179.651 177.584 -0.414 0.000 1.169 42 A CA 1.299 52.923 52.037 -0.687 0.000 0.635 42 A CB -0.744 17.986 19.000 -0.449 0.000 0.810 42 A HN 0.407 nan 8.150 nan 0.000 0.446 43 C N -2.179 116.932 119.300 -0.316 0.000 2.413 43 C HA -0.113 4.350 4.460 0.005 0.000 0.277 43 C C 1.954 176.621 174.990 -0.540 0.000 1.265 43 C CA 0.971 59.753 59.018 -0.394 0.000 1.752 43 C CB -1.507 25.950 27.740 -0.473 0.000 1.998 43 C HN 0.750 nan 8.230 nan 0.000 0.489 44 Y N -0.679 119.469 120.300 -0.253 0.000 2.507 44 Y HA 0.219 4.774 4.550 0.008 0.000 0.254 44 Y C 1.040 176.732 175.900 -0.346 0.000 1.171 44 Y CA -0.296 57.667 58.100 -0.228 0.000 1.238 44 Y CB -0.827 37.536 38.460 -0.163 0.000 1.148 44 Y HN 0.174 nan 8.280 nan 0.000 0.525 45 Q N 0.817 120.358 119.800 -0.432 0.000 2.435 45 Q HA -0.197 4.146 4.340 0.005 0.000 0.312 45 Q C 0.169 175.715 176.000 -0.757 0.000 1.333 45 Q CA 1.165 56.539 55.803 -0.715 0.000 0.883 45 Q CB -2.030 26.567 28.738 -0.234 0.000 1.170 45 Q HN 0.571 nan 8.270 nan 0.000 0.443 46 S N -2.575 112.650 115.700 -0.792 0.000 3.208 46 S HA 0.330 4.802 4.470 0.005 0.000 0.195 46 S C 0.711 175.126 174.600 -0.308 0.000 1.394 46 S CA -0.830 57.139 58.200 -0.384 0.000 1.127 46 S CB -0.302 62.764 63.200 -0.223 0.000 1.282 46 S HN 0.426 nan 8.310 nan 0.000 0.513 47 W N 1.979 123.291 121.300 0.019 0.000 2.480 47 W HA 0.078 4.736 4.660 -0.002 0.000 0.299 47 W C 1.705 178.332 176.519 0.180 0.000 1.187 47 W CA 0.186 57.579 57.345 0.081 0.000 1.347 47 W CB -0.489 29.033 29.460 0.103 0.000 1.121 47 W HN 0.623 nan 8.180 nan 0.000 0.533 48 S N 2.236 118.134 115.700 0.330 0.000 2.580 48 S HA 0.111 4.584 4.470 0.005 0.000 0.266 48 S C -0.013 174.689 174.600 0.170 0.000 1.354 48 S CA -0.358 57.973 58.200 0.219 0.000 1.008 48 S CB 0.539 63.827 63.200 0.147 0.000 0.898 48 S HN 0.261 nan 8.310 nan 0.000 0.555 49 K N 1.098 121.578 120.400 0.132 0.000 2.624 49 K HA 0.339 4.662 4.320 0.005 0.000 0.200 49 K C -2.362 174.274 176.600 0.060 0.000 1.036 49 K CA -1.806 54.545 56.287 0.106 0.000 1.029 49 K CB 1.053 33.634 32.500 0.134 0.000 1.317 49 K HN 0.374 nan 8.250 nan 0.000 0.555 50 P HA -0.235 nan 4.420 nan 0.000 0.213 50 P C -0.113 177.188 177.300 0.002 0.000 1.170 50 P CA 1.018 64.127 63.100 0.014 0.000 0.902 50 P CB 0.001 31.699 31.700 -0.002 0.000 0.789 51 N N 0.348 119.039 118.700 -0.016 0.000 2.475 51 N HA 0.034 4.777 4.740 0.005 0.000 0.267 51 N C -1.672 173.831 175.510 -0.012 0.000 1.169 51 N CA -1.374 51.656 53.050 -0.034 0.000 0.947 51 N CB 1.040 39.476 38.487 -0.084 0.000 1.061 51 N HN -0.075 nan 8.380 nan 0.000 0.466 52 P HA -0.040 nan 4.420 nan 0.000 0.219 52 P C 1.107 178.406 177.300 -0.001 0.000 1.150 52 P CA 1.479 64.581 63.100 0.002 0.000 0.814 52 P CB 0.174 31.874 31.700 0.000 0.000 0.787 53 K N 0.092 120.479 120.400 -0.023 0.000 2.152 53 K HA -0.106 4.217 4.320 0.005 0.000 0.206 53 K C 1.696 178.284 176.600 -0.019 0.000 1.048 53 K CA 2.138 58.408 56.287 -0.028 0.000 0.933 53 K CB -2.049 30.417 32.500 -0.057 0.000 0.721 53 K HN 0.472 nan 8.250 nan 0.000 0.447 54 T N -4.036 110.505 114.554 -0.022 0.000 3.266 54 T HA 0.625 4.978 4.350 0.005 0.000 0.278 54 T C 1.442 176.224 174.700 0.136 0.000 1.010 54 T CA 0.425 62.551 62.100 0.043 0.000 0.909 54 T CB 0.680 69.525 68.868 -0.039 0.000 1.122 54 T HN 0.311 nan 8.240 nan 0.000 0.536 55 A N 1.587 124.460 122.820 0.088 0.000 2.218 55 A HA 0.351 4.674 4.320 0.005 0.000 0.209 55 A C 1.460 179.099 177.584 0.093 0.000 1.168 55 A CA 0.474 52.566 52.037 0.092 0.000 0.804 55 A CB -0.471 18.562 19.000 0.055 0.000 0.834 55 A HN 0.707 nan 8.150 nan 0.000 0.482 56 T N -4.082 110.532 114.554 0.100 0.000 2.943 56 T HA 0.249 4.602 4.350 0.005 0.000 0.284 56 T C 0.914 175.701 174.700 0.145 0.000 1.015 56 T CA -0.260 61.896 62.100 0.095 0.000 1.042 56 T CB 1.201 70.112 68.868 0.072 0.000 1.055 56 T HN 0.218 nan 8.240 nan 0.000 0.500 57 N N 0.830 119.608 118.700 0.131 0.000 2.069 57 N HA -0.199 4.544 4.740 0.005 0.000 0.191 57 N C 2.080 177.701 175.510 0.185 0.000 1.031 57 N CA 1.552 54.703 53.050 0.168 0.000 0.852 57 N CB -0.470 38.099 38.487 0.137 0.000 1.018 57 N HN 0.801 nan 8.380 nan 0.000 0.423 58 A N 0.433 123.333 122.820 0.133 0.000 1.933 58 A HA -0.010 4.312 4.320 0.005 0.000 0.218 58 A C 2.334 179.989 177.584 0.117 0.000 1.175 58 A CA 1.875 53.981 52.037 0.115 0.000 0.628 58 A CB -1.244 17.806 19.000 0.084 0.000 0.814 58 A HN 0.499 nan 8.150 nan 0.000 0.444 59 G N -1.968 106.903 108.800 0.117 0.000 2.422 59 G HA2 -0.247 3.716 3.960 0.005 0.000 0.218 59 G HA3 -0.247 3.716 3.960 0.005 0.000 0.218 59 G C 1.546 176.521 174.900 0.125 0.000 1.146 59 G CA 1.210 46.369 45.100 0.098 0.000 0.769 59 G HN 0.561 nan 8.290 nan 0.000 0.547 60 Y N 1.003 121.342 120.300 0.064 0.000 2.163 60 Y HA 0.001 4.553 4.550 0.004 0.000 0.288 60 Y C 2.680 178.633 175.900 0.089 0.000 1.136 60 Y CA 1.320 59.466 58.100 0.076 0.000 1.147 60 Y CB -0.141 38.370 38.460 0.085 0.000 0.987 60 Y HN 0.083 nan 8.280 nan 0.000 0.509 61 L N -0.038 121.331 121.223 0.243 0.000 2.046 61 L HA -0.248 4.095 4.340 0.005 0.000 0.208 61 L C 2.710 179.600 176.870 0.034 0.000 1.077 61 L CA 1.715 56.637 54.840 0.138 0.000 0.747 61 L CB -0.686 41.459 42.059 0.143 0.000 0.896 61 L HN 0.183 nan 8.230 nan 0.000 0.432 62 R N -0.204 120.323 120.500 0.046 0.000 2.105 62 R HA -0.256 4.086 4.340 0.005 0.000 0.239 62 R C 2.307 178.600 176.300 -0.013 0.000 1.135 62 R CA 2.076 58.189 56.100 0.021 0.000 0.967 62 R CB -0.345 29.978 30.300 0.039 0.000 0.861 62 R HN 0.423 nan 8.270 nan 0.000 0.442 63 H N 0.061 119.049 119.070 -0.137 0.000 2.428 63 H HA 0.021 4.579 4.556 0.004 0.000 0.296 63 H C 1.897 177.079 175.328 -0.243 0.000 1.062 63 H CA 1.315 57.244 56.048 -0.199 0.000 1.350 63 H CB 0.084 29.685 29.762 -0.269 0.000 1.403 63 H HN 0.106 nan 8.280 nan 0.000 0.533 64 I N 0.204 120.581 120.570 -0.322 0.000 2.179 64 I HA -0.220 3.953 4.170 0.005 0.000 0.242 64 I C 2.030 177.968 176.117 -0.298 0.000 1.088 64 I CA 1.015 62.122 61.300 -0.321 0.000 1.357 64 I CB -0.839 37.043 38.000 -0.196 0.000 1.051 64 I HN 0.301 nan 8.210 nan 0.000 0.409 65 I N 0.973 121.437 120.570 -0.176 0.000 2.179 65 I HA -0.289 3.884 4.170 0.005 0.000 0.242 65 I C 2.224 178.223 176.117 -0.198 0.000 1.088 65 I CA 1.538 62.772 61.300 -0.109 0.000 1.357 65 I CB -0.641 37.384 38.000 0.043 0.000 1.051 65 I HN 0.196 nan 8.210 nan 0.000 0.409 66 D N -0.065 120.219 120.400 -0.193 0.000 2.144 66 D HA -0.117 4.525 4.640 0.005 0.000 0.199 66 D C 2.306 178.459 176.300 -0.245 0.000 0.984 66 D CA 1.169 55.063 54.000 -0.176 0.000 0.834 66 D CB -0.101 40.614 40.800 -0.141 0.000 0.955 66 D HN 0.180 nan 8.370 nan 0.000 0.465 67 V N -0.124 119.562 119.914 -0.380 0.000 3.306 67 V HA 0.045 4.168 4.120 0.005 0.000 0.264 67 V C 1.646 177.534 176.094 -0.344 0.000 1.149 67 V CA 1.071 63.159 62.300 -0.353 0.000 1.143 67 V CB -0.077 31.469 31.823 -0.462 0.000 0.767 67 V HN 0.415 nan 8.190 nan 0.000 0.476 68 G N -0.007 108.481 108.800 -0.520 0.000 2.143 68 G HA2 -0.343 3.620 3.960 0.005 0.000 0.248 68 G HA3 -0.343 3.620 3.960 0.005 0.000 0.248 68 G C 0.268 174.644 174.900 -0.873 0.000 0.991 68 G CA 0.419 44.972 45.100 -0.912 0.000 0.689 68 G HN 0.691 nan 8.290 nan 0.000 0.522 69 H N -0.370 118.305 119.070 -0.659 0.000 3.195 69 H HA 0.424 4.982 4.556 0.003 0.000 0.241 69 H C 1.303 176.459 175.328 -0.286 0.000 1.823 69 H CA -0.741 55.090 56.048 -0.362 0.000 1.466 69 H CB -0.445 29.200 29.762 -0.196 0.000 1.819 69 H HN 0.370 nan 8.280 nan 0.000 0.575 70 F N 0.687 120.724 119.950 0.145 0.000 2.558 70 F HA -0.141 4.388 4.527 0.004 0.000 0.298 70 F C 2.679 178.508 175.800 0.048 0.000 1.119 70 F CA 0.220 58.257 58.000 0.062 0.000 1.451 70 F CB 0.069 39.087 39.000 0.030 0.000 1.091 70 F HN 0.435 nan 8.300 nan 0.000 0.563 71 S N 0.333 116.183 115.700 0.251 0.000 2.389 71 S HA -0.233 4.240 4.470 0.005 0.000 0.231 71 S C 2.203 176.824 174.600 0.036 0.000 1.052 71 S CA 1.673 59.949 58.200 0.127 0.000 1.053 71 S CB -0.633 62.681 63.200 0.189 0.000 0.886 71 S HN 0.229 nan 8.310 nan 0.000 0.456 72 V N 1.353 121.300 119.914 0.054 0.000 2.667 72 V HA 0.061 4.184 4.120 0.005 0.000 0.252 72 V C 2.010 178.176 176.094 0.121 0.000 1.065 72 V CA 1.409 63.753 62.300 0.074 0.000 1.083 72 V CB -0.434 31.281 31.823 -0.180 0.000 0.692 72 V HN 0.568 nan 8.190 nan 0.000 0.468 73 L N -0.406 120.880 121.223 0.105 0.000 2.362 73 L HA -0.102 4.240 4.340 0.005 0.000 0.219 73 L C 2.239 179.125 176.870 0.027 0.000 1.134 73 L CA 1.154 56.090 54.840 0.160 0.000 0.807 73 L CB -0.536 41.665 42.059 0.236 0.000 0.927 73 L HN 0.408 nan 8.230 nan 0.000 0.447 74 E N -0.873 119.260 120.200 -0.113 0.000 2.418 74 E HA -0.144 4.209 4.350 0.005 0.000 0.197 74 E C 1.737 178.154 176.600 -0.304 0.000 1.026 74 E CA 0.333 56.591 56.400 -0.237 0.000 0.862 74 E CB 0.025 29.541 29.700 -0.308 0.000 0.799 74 E HN 0.592 nan 8.360 nan 0.000 0.518 75 H N 0.176 119.203 119.070 -0.071 0.000 2.462 75 H HA 0.136 4.694 4.556 0.004 0.000 0.292 75 H C 0.740 175.986 175.328 -0.136 0.000 1.049 75 H CA 0.835 56.843 56.048 -0.067 0.000 1.334 75 H CB 0.170 29.923 29.762 -0.014 0.000 1.404 75 H HN 0.050 nan 8.280 nan 0.000 0.544 76 A N 1.336 124.029 122.820 -0.211 0.000 2.324 76 A HA 0.537 4.859 4.320 0.005 0.000 0.330 76 A C 0.056 177.319 177.584 -0.536 0.000 1.165 76 A CA -0.294 51.485 52.037 -0.430 0.000 0.813 76 A CB 0.991 19.552 19.000 -0.732 0.000 1.197 76 A HN 0.295 nan 8.150 nan 0.000 0.484 77 S N -0.015 115.525 115.700 -0.267 0.000 2.651 77 S HA 0.826 5.299 4.470 0.005 0.000 0.279 77 S C -1.031 173.605 174.600 0.060 0.000 1.148 77 S CA -0.718 57.451 58.200 -0.052 0.000 0.837 77 S CB 1.539 64.736 63.200 -0.005 0.000 1.138 77 S HN 0.962 nan 8.310 nan 0.000 0.478 78 V N 1.218 121.244 119.914 0.187 0.000 2.760 78 V HA 0.671 4.794 4.120 0.005 0.000 0.309 78 V C -0.623 175.459 176.094 -0.020 0.000 1.077 78 V CA -0.535 61.752 62.300 -0.022 0.000 0.910 78 V CB 2.109 33.777 31.823 -0.260 0.000 1.008 78 V HN 1.005 nan 8.190 nan 0.000 0.424 79 S N 3.886 119.483 115.700 -0.172 0.000 2.501 79 S HA 0.820 5.292 4.470 0.005 0.000 0.301 79 S C -0.950 173.497 174.600 -0.254 0.000 1.096 79 S CA -0.372 57.786 58.200 -0.070 0.000 1.063 79 S CB 1.200 64.414 63.200 0.022 0.000 1.042 79 S HN 0.473 nan 8.310 nan 0.000 0.494 80 F N 1.461 121.522 119.950 0.184 0.000 2.546 80 F HA 0.456 4.986 4.527 0.005 0.000 0.320 80 F C -0.662 175.266 175.800 0.214 0.000 1.076 80 F CA -1.043 57.038 58.000 0.135 0.000 0.928 80 F CB 1.328 40.371 39.000 0.072 0.000 1.189 80 F HN 0.521 nan 8.300 nan 0.000 0.465 81 Y N 4.027 124.487 120.300 0.267 0.000 2.331 81 Y HA 0.697 5.249 4.550 0.005 0.000 0.338 81 Y C -1.072 174.908 175.900 0.133 0.000 0.976 81 Y CA -1.699 56.501 58.100 0.167 0.000 1.137 81 Y CB 0.694 39.223 38.460 0.114 0.000 1.172 81 Y HN 0.385 nan 8.280 nan 0.000 0.478 82 I N 6.523 126.997 120.570 -0.160 0.000 2.436 82 I HA 0.458 4.631 4.170 0.005 0.000 0.289 82 I C -0.372 175.530 176.117 -0.357 0.000 1.010 82 I CA -0.575 60.597 61.300 -0.213 0.000 1.098 82 I CB 2.141 40.101 38.000 -0.067 0.000 1.266 82 I HN 0.672 nan 8.210 nan 0.000 0.434 83 T N 0.507 114.862 114.554 -0.332 0.000 2.907 83 T HA 0.688 5.041 4.350 0.005 0.000 0.290 83 T C 0.563 175.179 174.700 -0.140 0.000 1.066 83 T CA -0.346 61.601 62.100 -0.255 0.000 1.012 83 T CB 1.750 70.452 68.868 -0.278 0.000 1.184 83 T HN 1.057 nan 8.240 nan 0.000 0.522 84 G N 0.302 109.045 108.800 -0.095 0.000 2.225 84 G HA2 -0.169 3.794 3.960 0.005 0.000 0.264 84 G HA3 -0.169 3.794 3.960 0.005 0.000 0.264 84 G C -0.252 174.615 174.900 -0.054 0.000 1.060 84 G CA 0.259 45.320 45.100 -0.064 0.000 0.833 84 G HN 1.152 nan 8.290 nan 0.000 0.498 85 I N 0.864 121.405 120.570 -0.049 0.000 2.498 85 I HA 0.633 4.806 4.170 0.005 0.000 0.290 85 I C 0.761 176.865 176.117 -0.021 0.000 1.032 85 I CA -0.432 60.850 61.300 -0.031 0.000 1.073 85 I CB 1.673 39.657 38.000 -0.026 0.000 1.251 85 I HN 0.388 nan 8.210 nan 0.000 0.426 86 S N 6.893 122.584 115.700 -0.014 0.000 2.600 86 S HA 0.304 4.777 4.470 0.005 0.000 0.265 86 S C 1.163 175.760 174.600 -0.004 0.000 1.325 86 S CA -0.485 57.707 58.200 -0.012 0.000 1.002 86 S CB 1.341 64.533 63.200 -0.012 0.000 0.921 86 S HN 0.756 nan 8.310 nan 0.000 0.554 87 R N 0.958 121.453 120.500 -0.008 0.000 2.096 87 R HA -0.083 4.260 4.340 0.005 0.000 0.235 87 R C 2.699 179.009 176.300 0.017 0.000 1.127 87 R CA 1.650 57.751 56.100 0.001 0.000 0.968 87 R CB -1.174 29.115 30.300 -0.018 0.000 0.861 87 R HN 0.939 nan 8.270 nan 0.000 0.440 88 S N -0.136 115.563 115.700 -0.003 0.000 2.382 88 S HA -0.175 4.297 4.470 0.005 0.000 0.228 88 S C 2.400 177.033 174.600 0.055 0.000 1.027 88 S CA 1.234 59.437 58.200 0.004 0.000 0.991 88 S CB -0.848 62.340 63.200 -0.020 0.000 0.823 88 S HN 0.437 nan 8.310 nan 0.000 0.469 89 C N 2.858 122.181 119.300 0.038 0.000 2.476 89 C HA -0.034 4.428 4.460 0.005 0.000 0.278 89 C C 3.291 178.313 174.990 0.053 0.000 1.274 89 C CA 1.635 60.682 59.018 0.048 0.000 1.713 89 C CB -1.665 26.095 27.740 0.033 0.000 2.039 89 C HN 0.819 nan 8.230 nan 0.000 0.484 90 T N -2.746 111.827 114.554 0.032 0.000 2.867 90 T HA -0.231 4.121 4.350 0.005 0.000 0.268 90 T C 1.645 176.321 174.700 -0.040 0.000 1.057 90 T CA 2.034 64.126 62.100 -0.013 0.000 1.136 90 T CB -0.933 67.923 68.868 -0.020 0.000 0.874 90 T HN 0.782 nan 8.240 nan 0.000 0.466 91 H N 1.373 120.400 119.070 -0.071 0.000 2.421 91 H HA 0.036 4.595 4.556 0.005 0.000 0.298 91 H C 2.241 177.527 175.328 -0.070 0.000 1.087 91 H CA 1.779 57.780 56.048 -0.078 0.000 1.330 91 H CB -0.073 29.657 29.762 -0.054 0.000 1.388 91 H HN 0.554 nan 8.280 nan 0.000 0.526 92 E N -0.452 119.781 120.200 0.055 0.000 2.112 92 E HA -0.111 4.242 4.350 0.005 0.000 0.190 92 E C 2.064 178.665 176.600 0.002 0.000 0.979 92 E CA 0.774 57.187 56.400 0.023 0.000 0.814 92 E CB -0.012 29.739 29.700 0.086 0.000 0.762 92 E HN 0.350 nan 8.360 nan 0.000 0.460 93 L N 1.849 123.087 121.223 0.026 0.000 2.046 93 L HA -0.120 4.223 4.340 0.005 0.000 0.208 93 L C 2.188 179.005 176.870 -0.088 0.000 1.077 93 L CA 1.428 56.307 54.840 0.066 0.000 0.747 93 L CB -0.323 41.730 42.059 -0.011 0.000 0.896 93 L HN 0.184 nan 8.230 nan 0.000 0.432 94 I N -3.892 116.462 120.570 -0.360 0.000 3.444 94 I HA -0.026 4.147 4.170 0.005 0.000 0.287 94 I C 1.683 177.619 176.117 -0.301 0.000 1.302 94 I CA 0.285 61.219 61.300 -0.610 0.000 1.368 94 I CB -0.551 36.981 38.000 -0.779 0.000 1.048 94 I HN 0.110 nan 8.210 nan 0.000 0.487 95 R N 1.153 121.483 120.500 -0.284 0.000 2.241 95 R HA -0.004 4.338 4.340 0.005 0.000 0.224 95 R C 0.203 176.332 176.300 -0.286 0.000 1.101 95 R CA 0.577 56.498 56.100 -0.298 0.000 0.995 95 R CB -0.853 29.238 30.300 -0.349 0.000 0.870 95 R HN 0.581 nan 8.270 nan 0.000 0.463 96 H N 0.699 119.838 119.070 0.114 0.000 2.782 96 H HA 0.199 4.758 4.556 0.004 0.000 0.285 96 H C 0.848 176.382 175.328 0.342 0.000 1.093 96 H CA -0.084 56.127 56.048 0.271 0.000 1.410 96 H CB 0.850 30.803 29.762 0.319 0.000 1.439 96 H HN -0.071 nan 8.280 nan 0.000 0.469 97 R N 1.041 121.690 120.500 0.248 0.000 2.297 97 R HA 0.003 4.346 4.340 0.005 0.000 0.197 97 R C 0.321 176.562 176.300 -0.098 0.000 0.943 97 R CA 0.336 56.464 56.100 0.047 0.000 1.038 97 R CB 0.403 30.628 30.300 -0.125 0.000 0.957 97 R HN 0.534 nan 8.270 nan 0.000 0.484 98 H N -0.651 118.489 119.070 0.116 0.000 2.550 98 H HA 0.207 4.766 4.556 0.005 0.000 0.304 98 H C -0.856 174.205 175.328 -0.445 0.000 1.086 98 H CA 0.010 55.978 56.048 -0.135 0.000 1.089 98 H CB -0.138 29.520 29.762 -0.174 0.000 1.528 98 H HN -0.029 nan 8.280 nan 0.000 0.539 99 F N -0.384 119.480 119.950 -0.143 0.000 2.593 99 F HA 0.376 4.906 4.527 0.006 0.000 0.320 99 F C 0.406 175.892 175.800 -0.525 0.000 1.060 99 F CA -0.708 57.023 58.000 -0.449 0.000 0.940 99 F CB 1.891 40.471 39.000 -0.700 0.000 1.268 99 F HN -0.258 nan 8.300 nan 0.000 0.475 100 S N 1.013 116.499 115.700 -0.357 0.000 2.472 100 S HA 0.646 5.118 4.470 0.005 0.000 0.303 100 S C -1.612 172.737 174.600 -0.419 0.000 1.099 100 S CA -0.587 57.449 58.200 -0.274 0.000 1.077 100 S CB 0.889 64.031 63.200 -0.096 0.000 1.031 100 S HN 0.402 nan 8.310 nan 0.000 0.487 101 Y N 0.432 120.783 120.300 0.084 0.000 2.462 101 Y HA 0.549 5.102 4.550 0.005 0.000 0.346 101 Y C 0.256 176.200 175.900 0.074 0.000 0.976 101 Y CA -0.767 57.379 58.100 0.076 0.000 1.044 101 Y CB 2.121 40.609 38.460 0.047 0.000 1.230 101 Y HN 0.490 nan 8.280 nan 0.000 0.455 102 S N 2.601 118.446 115.700 0.242 0.000 2.789 102 S HA 0.281 4.754 4.470 0.005 0.000 0.286 102 S C -1.128 173.584 174.600 0.186 0.000 1.153 102 S CA -0.753 57.554 58.200 0.179 0.000 1.084 102 S CB 1.082 64.359 63.200 0.128 0.000 1.036 102 S HN 0.647 nan 8.310 nan 0.000 0.484 103 Q N 2.857 122.753 119.800 0.159 0.000 2.306 103 Q HA 0.544 4.887 4.340 0.005 0.000 0.265 103 Q C -0.675 175.402 176.000 0.129 0.000 1.022 103 Q CA -0.835 55.051 55.803 0.137 0.000 0.853 103 Q CB 1.262 30.052 28.738 0.087 0.000 1.327 103 Q HN 0.718 nan 8.270 nan 0.000 0.449 104 L N 2.677 123.977 121.223 0.128 0.000 2.559 104 L HA 0.099 4.442 4.340 0.005 0.000 0.274 104 L C -0.356 176.573 176.870 0.099 0.000 1.205 104 L CA 0.304 55.217 54.840 0.120 0.000 0.907 104 L CB 0.826 42.950 42.059 0.109 0.000 1.153 104 L HN 0.622 nan 8.230 nan 0.000 0.490 105 S N 3.178 118.953 115.700 0.125 0.000 2.585 105 S HA 0.229 4.702 4.470 0.005 0.000 0.277 105 S C 0.528 175.152 174.600 0.041 0.000 1.241 105 S CA -0.453 57.794 58.200 0.079 0.000 1.041 105 S CB 1.762 65.043 63.200 0.134 0.000 0.987 105 S HN 0.878 nan 8.310 nan 0.000 0.512 106 Q N 1.690 121.477 119.800 -0.022 0.000 2.376 106 Q HA 0.168 4.511 4.340 0.005 0.000 0.206 106 Q C 1.675 177.655 176.000 -0.034 0.000 0.921 106 Q CA 0.319 56.117 55.803 -0.008 0.000 0.911 106 Q CB 0.133 28.866 28.738 -0.007 0.000 1.032 106 Q HN 0.648 nan 8.270 nan 0.000 0.510 107 R N -0.712 119.675 120.500 -0.188 0.000 2.328 107 R HA -0.100 4.243 4.340 0.005 0.000 0.207 107 R C 0.438 176.582 176.300 -0.260 0.000 1.056 107 R CA 1.017 56.920 56.100 -0.328 0.000 1.016 107 R CB 0.254 30.159 30.300 -0.658 0.000 0.872 107 R HN 0.266 nan 8.270 nan 0.000 0.471 108 Y N -2.287 118.049 120.300 0.060 0.000 2.438 108 Y HA 0.238 4.790 4.550 0.004 0.000 0.274 108 Y C 0.245 176.179 175.900 0.057 0.000 1.085 108 Y CA -0.778 57.353 58.100 0.053 0.000 1.199 108 Y CB 0.824 39.310 38.460 0.043 0.000 1.317 108 Y HN -0.312 nan 8.280 nan 0.000 0.545 109 V N 2.502 122.534 119.914 0.196 0.000 2.667 109 V HA 0.462 4.585 4.120 0.005 0.000 0.308 109 V C -2.492 173.671 176.094 0.115 0.000 1.048 109 V CA -2.459 59.925 62.300 0.140 0.000 0.928 109 V CB 1.685 33.579 31.823 0.119 0.000 1.004 109 V HN -0.152 nan 8.190 nan 0.000 0.444 110 P HA 0.261 nan 4.420 nan 0.000 0.275 110 P C -0.067 177.272 177.300 0.065 0.000 1.276 110 P CA -0.081 63.082 63.100 0.105 0.000 0.782 110 P CB 0.499 32.251 31.700 0.088 0.000 0.851 111 E N 2.514 122.745 120.200 0.052 0.000 2.465 111 E HA -0.002 4.351 4.350 0.005 0.000 0.191 111 E C 1.969 178.450 176.600 -0.198 0.000 1.053 111 E CA 0.085 56.398 56.400 -0.144 0.000 0.869 111 E CB -0.412 29.069 29.700 -0.365 0.000 0.977 111 E HN 0.408 nan 8.360 nan 0.000 0.483 112 K N 1.062 121.490 120.400 0.047 0.000 2.063 112 K HA -0.128 4.195 4.320 0.005 0.000 0.208 112 K C 1.384 177.996 176.600 0.021 0.000 1.048 112 K CA 1.749 58.103 56.287 0.111 0.000 0.928 112 K CB -0.243 32.346 32.500 0.148 0.000 0.713 112 K HN -0.034 nan 8.250 nan 0.000 0.442 113 D N 0.435 120.836 120.400 0.001 0.000 2.891 113 D HA 0.123 4.766 4.640 0.005 0.000 0.312 113 D C -0.849 175.434 176.300 -0.027 0.000 1.354 113 D CA 0.076 54.071 54.000 -0.009 0.000 0.838 113 D CB -0.155 40.650 40.800 0.009 0.000 1.117 113 D HN 0.427 nan 8.370 nan 0.000 0.473 114 S N 0.180 115.843 115.700 -0.062 0.000 2.537 114 S HA 0.242 4.715 4.470 0.005 0.000 0.286 114 S C 0.723 175.295 174.600 -0.047 0.000 1.299 114 S CA -0.520 57.644 58.200 -0.061 0.000 1.067 114 S CB 1.262 64.402 63.200 -0.100 0.000 0.864 114 S HN 0.169 nan 8.310 nan 0.000 0.494 115 R N 1.203 121.684 120.500 -0.031 0.000 2.707 115 R HA 0.583 4.926 4.340 0.005 0.000 0.270 115 R C -0.407 175.874 176.300 -0.031 0.000 1.083 115 R CA -0.617 55.468 56.100 -0.025 0.000 1.182 115 R CB 0.301 30.590 30.300 -0.018 0.000 1.084 115 R HN 0.492 nan 8.270 nan 0.000 0.528 116 V N 1.203 121.102 119.914 -0.025 0.000 2.769 116 V HA 0.359 4.482 4.120 0.005 0.000 0.312 116 V C -0.779 175.302 176.094 -0.021 0.000 1.061 116 V CA -0.815 61.470 62.300 -0.025 0.000 0.931 116 V CB 2.460 34.271 31.823 -0.020 0.000 1.010 116 V HN 0.413 nan 8.190 nan 0.000 0.433 117 V N 5.033 124.934 119.914 -0.022 0.000 2.435 117 V HA 0.422 4.545 4.120 0.005 0.000 0.290 117 V C -0.143 175.941 176.094 -0.017 0.000 1.030 117 V CA -0.684 61.603 62.300 -0.021 0.000 0.881 117 V CB 1.713 33.522 31.823 -0.023 0.000 0.983 117 V HN 0.576 nan 8.190 nan 0.000 0.445 118 V N 7.395 127.300 119.914 -0.016 0.000 2.455 118 V HA 0.233 4.355 4.120 0.005 0.000 0.273 118 V C -2.054 174.029 176.094 -0.018 0.000 1.045 118 V CA -1.600 60.691 62.300 -0.015 0.000 0.976 118 V CB 1.035 32.849 31.823 -0.015 0.000 0.993 118 V HN 0.775 nan 8.190 nan 0.000 0.475 119 P HA 0.134 nan 4.420 nan 0.000 0.265 119 P C -2.099 175.190 177.300 -0.019 0.000 1.193 119 P CA -1.096 61.994 63.100 -0.017 0.000 0.765 119 P CB 0.120 31.811 31.700 -0.015 0.000 0.823 120 P HA -0.172 nan 4.420 nan 0.000 0.217 120 P C 1.538 178.825 177.300 -0.023 0.000 1.148 120 P CA 1.843 64.929 63.100 -0.023 0.000 0.828 120 P CB -0.312 31.374 31.700 -0.023 0.000 0.783 121 G N -0.183 108.605 108.800 -0.020 0.000 2.498 121 G HA2 -0.209 3.754 3.960 0.005 0.000 0.219 121 G HA3 -0.209 3.754 3.960 0.005 0.000 0.219 121 G C 1.165 176.051 174.900 -0.023 0.000 1.119 121 G CA 0.943 46.030 45.100 -0.020 0.000 0.766 121 G HN 0.389 nan 8.290 nan 0.000 0.552 122 M N -1.979 117.606 119.600 -0.025 0.000 2.300 122 M HA 0.499 4.982 4.480 0.005 0.000 0.313 122 M C 1.439 177.716 176.300 -0.038 0.000 0.988 122 M CA 0.040 55.321 55.300 -0.032 0.000 1.012 122 M CB 0.460 33.042 32.600 -0.030 0.000 1.586 122 M HN -0.018 nan 8.290 nan 0.000 0.562 123 E N 2.679 122.859 120.200 -0.032 0.000 2.187 123 E HA -0.234 4.119 4.350 0.005 0.000 0.199 123 E C 0.825 177.402 176.600 -0.039 0.000 1.004 123 E CA 1.947 58.328 56.400 -0.033 0.000 0.813 123 E CB 0.103 29.786 29.700 -0.028 0.000 0.736 123 E HN 0.773 nan 8.360 nan 0.000 0.468 124 D N -0.854 119.522 120.400 -0.041 0.000 2.402 124 D HA -0.022 4.621 4.640 0.005 0.000 0.216 124 D C -0.327 175.940 176.300 -0.055 0.000 1.128 124 D CA 0.003 53.978 54.000 -0.042 0.000 0.833 124 D CB 0.180 40.960 40.800 -0.033 0.000 0.971 124 D HN -0.086 nan 8.370 nan 0.000 0.503 125 D N 0.569 120.927 120.400 -0.070 0.000 2.454 125 D HA 0.370 5.013 4.640 0.005 0.000 0.247 125 D C 0.926 177.132 176.300 -0.157 0.000 1.129 125 D CA -0.412 53.534 54.000 -0.090 0.000 0.877 125 D CB 1.821 42.579 40.800 -0.069 0.000 1.082 125 D HN 0.007 nan 8.370 nan 0.000 0.537 126 A N 3.786 126.483 122.820 -0.205 0.000 1.917 126 A HA -0.253 4.070 4.320 0.005 0.000 0.219 126 A C 1.789 179.008 177.584 -0.608 0.000 1.182 126 A CA 1.961 53.728 52.037 -0.450 0.000 0.633 126 A CB -0.273 18.518 19.000 -0.348 0.000 0.819 126 A HN 0.647 nan 8.150 nan 0.000 0.448 127 D N -0.209 120.022 120.400 -0.281 0.000 2.104 127 D HA -0.148 4.495 4.640 0.005 0.000 0.194 127 D C 1.808 178.045 176.300 -0.105 0.000 0.994 127 D CA 1.597 55.510 54.000 -0.146 0.000 0.830 127 D CB -0.227 40.537 40.800 -0.059 0.000 0.959 127 D HN 0.447 nan 8.370 nan 0.000 0.452 128 L N -0.470 120.692 121.223 -0.101 0.000 2.109 128 L HA -0.005 4.338 4.340 0.005 0.000 0.207 128 L C 2.765 179.607 176.870 -0.047 0.000 1.086 128 L CA 0.767 55.574 54.840 -0.055 0.000 0.760 128 L CB -0.320 41.711 42.059 -0.047 0.000 0.910 128 L HN -0.014 nan 8.230 nan 0.000 0.437 129 R N -0.682 119.761 120.500 -0.095 0.000 2.091 129 R HA -0.164 4.178 4.340 0.005 0.000 0.238 129 R C 2.198 178.538 176.300 0.067 0.000 1.136 129 R CA 1.579 57.656 56.100 -0.039 0.000 0.959 129 R CB -0.564 29.695 30.300 -0.068 0.000 0.856 129 R HN 0.512 nan 8.270 nan 0.000 0.437 130 H N -0.028 119.036 119.070 -0.009 0.000 2.387 130 H HA -0.076 4.483 4.556 0.005 0.000 0.299 130 H C 2.165 177.488 175.328 -0.008 0.000 1.090 130 H CA 1.116 57.159 56.048 -0.008 0.000 1.332 130 H CB -0.026 29.732 29.762 -0.007 0.000 1.386 130 H HN 0.146 nan 8.280 nan 0.000 0.516 131 I N 0.361 120.998 120.570 0.113 0.000 2.179 131 I HA -0.260 3.913 4.170 0.005 0.000 0.242 131 I C 2.430 178.571 176.117 0.039 0.000 1.088 131 I CA 0.704 62.038 61.300 0.057 0.000 1.357 131 I CB -0.125 37.893 38.000 0.030 0.000 1.051 131 I HN 0.200 nan 8.210 nan 0.000 0.409 132 L N 0.955 122.198 121.223 0.033 0.000 1.989 132 L HA -0.223 4.120 4.340 0.005 0.000 0.211 132 L C 2.748 179.630 176.870 0.020 0.000 1.071 132 L CA 2.713 57.563 54.840 0.018 0.000 0.749 132 L CB -1.123 40.942 42.059 0.010 0.000 0.890 132 L HN 0.432 nan 8.230 nan 0.000 0.431 133 T N -4.023 110.553 114.554 0.037 0.000 2.962 133 T HA -0.122 4.231 4.350 0.005 0.000 0.270 133 T C 1.637 176.345 174.700 0.014 0.000 1.088 133 T CA 1.369 63.484 62.100 0.026 0.000 1.127 133 T CB -0.450 68.443 68.868 0.042 0.000 0.883 133 T HN 0.510 nan 8.240 nan 0.000 0.493 134 E N 1.298 121.509 120.200 0.019 0.000 2.122 134 E HA 0.226 4.578 4.350 0.005 0.000 0.190 134 E C 2.616 179.220 176.600 0.005 0.000 0.977 134 E CA 0.707 57.111 56.400 0.006 0.000 0.820 134 E CB -0.282 29.423 29.700 0.009 0.000 0.770 134 E HN 0.627 nan 8.360 nan 0.000 0.462 135 A N 1.556 124.381 122.820 0.008 0.000 1.933 135 A HA -0.134 4.189 4.320 0.005 0.000 0.218 135 A C 2.351 179.934 177.584 -0.001 0.000 1.175 135 A CA 1.667 53.706 52.037 0.004 0.000 0.628 135 A CB -0.617 18.385 19.000 0.003 0.000 0.814 135 A HN 0.289 nan 8.150 nan 0.000 0.444 136 A N 0.256 123.073 122.820 -0.004 0.000 1.858 136 A HA -0.193 4.130 4.320 0.005 0.000 0.216 136 A C 1.805 179.382 177.584 -0.012 0.000 1.190 136 A CA 1.849 53.878 52.037 -0.013 0.000 0.617 136 A CB -0.730 18.260 19.000 -0.016 0.000 0.827 136 A HN 0.447 nan 8.150 nan 0.000 0.443 137 D N 0.215 120.611 120.400 -0.007 0.000 2.133 137 D HA -0.179 4.464 4.640 0.005 0.000 0.192 137 D C 2.240 178.543 176.300 0.005 0.000 1.001 137 D CA 1.780 55.778 54.000 -0.003 0.000 0.844 137 D CB -0.613 40.184 40.800 -0.005 0.000 0.944 137 D HN 0.431 nan 8.370 nan 0.000 0.447 138 A N 1.216 124.039 122.820 0.005 0.000 1.873 138 A HA -0.167 4.156 4.320 0.005 0.000 0.218 138 A C 2.388 179.985 177.584 0.021 0.000 1.193 138 A CA 2.994 55.038 52.037 0.011 0.000 0.629 138 A CB -1.001 18.003 19.000 0.008 0.000 0.826 138 A HN 0.274 nan 8.150 nan 0.000 0.447 139 A N -0.644 122.185 122.820 0.015 0.000 1.940 139 A HA -0.189 4.134 4.320 0.005 0.000 0.219 139 A C 2.251 179.862 177.584 0.046 0.000 1.176 139 A CA 1.642 53.693 52.037 0.023 0.000 0.631 139 A CB -0.470 18.529 19.000 -0.002 0.000 0.814 139 A HN 0.566 nan 8.150 nan 0.000 0.446 140 R N -0.791 119.722 120.500 0.022 0.000 2.148 140 R HA 0.036 4.379 4.340 0.005 0.000 0.223 140 R C 2.420 178.791 176.300 0.118 0.000 1.088 140 R CA 0.866 56.991 56.100 0.042 0.000 0.985 140 R CB -0.341 29.953 30.300 -0.009 0.000 0.880 140 R HN 0.532 nan 8.270 nan 0.000 0.451 141 A N 0.568 123.432 122.820 0.073 0.000 1.855 141 A HA -0.118 4.204 4.320 0.005 0.000 0.215 141 A C 2.049 179.678 177.584 0.075 0.000 1.191 141 A CA 1.714 53.789 52.037 0.064 0.000 0.613 141 A CB -0.739 18.282 19.000 0.034 0.000 0.829 141 A HN 0.213 nan 8.150 nan 0.000 0.442 142 T N -1.576 113.023 114.554 0.075 0.000 3.025 142 T HA -0.112 4.241 4.350 0.005 0.000 0.270 142 T C 1.545 176.304 174.700 0.098 0.000 1.126 142 T CA 1.494 63.634 62.100 0.066 0.000 1.105 142 T CB -0.338 68.564 68.868 0.057 0.000 0.884 142 T HN 0.623 nan 8.240 nan 0.000 0.522 143 Y N 1.399 121.695 120.300 -0.005 0.000 2.301 143 Y HA 0.054 4.606 4.550 0.005 0.000 0.295 143 Y C 2.496 178.394 175.900 -0.003 0.000 1.119 143 Y CA 0.716 58.814 58.100 -0.003 0.000 1.162 143 Y CB -0.201 38.259 38.460 -0.001 0.000 1.046 143 Y HN 0.064 nan 8.280 nan 0.000 0.538 144 S N 0.641 116.377 115.700 0.060 0.000 2.351 144 S HA -0.249 4.224 4.470 0.005 0.000 0.220 144 S C 1.799 176.348 174.600 -0.085 0.000 1.035 144 S CA 1.682 59.858 58.200 -0.040 0.000 1.031 144 S CB -0.470 62.757 63.200 0.044 0.000 0.928 144 S HN 0.550 nan 8.310 nan 0.000 0.433 145 E N 0.522 120.699 120.200 -0.039 0.000 2.108 145 E HA -0.220 4.133 4.350 0.005 0.000 0.203 145 E C 2.024 178.572 176.600 -0.087 0.000 1.022 145 E CA 1.375 57.745 56.400 -0.049 0.000 0.823 145 E CB -0.275 29.410 29.700 -0.024 0.000 0.744 145 E HN 0.404 nan 8.360 nan 0.000 0.456 146 L N -0.058 121.099 121.223 -0.110 0.000 2.072 146 L HA -0.161 4.182 4.340 0.005 0.000 0.205 146 L C 2.441 179.192 176.870 -0.198 0.000 1.079 146 L CA 0.196 54.954 54.840 -0.137 0.000 0.752 146 L CB -0.254 41.738 42.059 -0.111 0.000 0.906 146 L HN 0.201 nan 8.230 nan 0.000 0.436 147 L N 0.269 121.310 121.223 -0.303 0.000 1.948 147 L HA -0.182 4.161 4.340 0.005 0.000 0.212 147 L C 2.685 179.449 176.870 -0.176 0.000 1.074 147 L CA 2.239 56.898 54.840 -0.302 0.000 0.753 147 L CB -0.883 40.908 42.059 -0.448 0.000 0.888 147 L HN 0.163 nan 8.230 nan 0.000 0.432 148 A N -0.970 121.765 122.820 -0.142 0.000 1.917 148 A HA -0.298 4.025 4.320 0.005 0.000 0.219 148 A C 2.356 179.877 177.584 -0.106 0.000 1.182 148 A CA 2.294 54.274 52.037 -0.095 0.000 0.633 148 A CB -0.651 18.308 19.000 -0.068 0.000 0.819 148 A HN 0.463 nan 8.150 nan 0.000 0.448 149 K N -0.739 119.588 120.400 -0.120 0.000 2.283 149 K HA 0.135 4.458 4.320 0.005 0.000 0.202 149 K C 1.699 178.174 176.600 -0.207 0.000 1.048 149 K CA 0.649 56.854 56.287 -0.136 0.000 0.948 149 K CB -0.228 32.202 32.500 -0.117 0.000 0.742 149 K HN 0.516 nan 8.250 nan 0.000 0.458 150 L N 0.436 121.522 121.223 -0.229 0.000 2.162 150 L HA -0.103 4.240 4.340 0.005 0.000 0.205 150 L C 1.960 178.583 176.870 -0.412 0.000 1.086 150 L CA 0.950 55.570 54.840 -0.366 0.000 0.778 150 L CB -0.179 41.747 42.059 -0.222 0.000 0.928 150 L HN 0.215 nan 8.230 nan 0.000 0.446 151 E N 0.415 120.514 120.200 -0.168 0.000 2.085 151 E HA -0.260 4.093 4.350 0.005 0.000 0.194 151 E C 2.237 178.781 176.600 -0.093 0.000 0.994 151 E CA 1.337 57.706 56.400 -0.051 0.000 0.801 151 E CB -0.214 29.479 29.700 -0.012 0.000 0.743 151 E HN 0.512 nan 8.360 nan 0.000 0.453 152 A N 2.012 124.748 122.820 -0.140 0.000 1.908 152 A HA -0.210 4.113 4.320 0.005 0.000 0.218 152 A C 2.110 179.594 177.584 -0.166 0.000 1.181 152 A CA 1.525 53.490 52.037 -0.119 0.000 0.627 152 A CB -0.428 18.507 19.000 -0.107 0.000 0.818 152 A HN 0.055 nan 8.150 nan 0.000 0.445 153 K N -1.369 118.823 120.400 -0.347 0.000 2.442 153 K HA -0.015 4.307 4.320 0.005 0.000 0.198 153 K C -0.369 176.070 176.600 -0.268 0.000 1.042 153 K CA 0.658 56.704 56.287 -0.401 0.000 0.958 153 K CB -0.173 31.951 32.500 -0.628 0.000 0.766 153 K HN 0.605 nan 8.250 nan 0.000 0.474 154 F N -0.758 119.185 119.950 -0.011 0.000 2.928 154 F HA 0.294 4.824 4.527 0.005 0.000 0.337 154 F C 1.204 177.001 175.800 -0.005 0.000 1.259 154 F CA -0.837 57.158 58.000 -0.007 0.000 1.267 154 F CB 0.678 39.674 39.000 -0.007 0.000 0.986 154 F HN -0.063 nan 8.300 nan 0.000 0.507 155 A N 0.700 123.587 122.820 0.111 0.000 1.898 155 A HA -0.228 4.095 4.320 0.005 0.000 0.216 155 A C 1.919 179.548 177.584 0.074 0.000 1.181 155 A CA 2.028 54.107 52.037 0.070 0.000 0.620 155 A CB -0.650 18.368 19.000 0.030 0.000 0.819 155 A HN 0.559 nan 8.150 nan 0.000 0.442 156 D N -0.451 119.998 120.400 0.082 0.000 2.271 156 D HA -0.160 4.483 4.640 0.005 0.000 0.207 156 D C 1.086 177.420 176.300 0.057 0.000 0.983 156 D CA 1.260 55.299 54.000 0.064 0.000 0.878 156 D CB -0.370 40.470 40.800 0.067 0.000 0.920 156 D HN 0.492 nan 8.370 nan 0.000 0.479 157 Q N 0.495 120.338 119.800 0.073 0.000 2.314 157 Q HA 0.240 4.583 4.340 0.005 0.000 0.257 157 Q C -1.919 174.104 176.000 0.038 0.000 0.975 157 Q CA -1.781 54.046 55.803 0.040 0.000 0.933 157 Q CB 1.712 30.461 28.738 0.018 0.000 1.195 157 Q HN -0.054 nan 8.270 nan 0.000 0.426 158 P HA -0.052 nan 4.420 nan 0.000 0.224 158 P C -0.516 176.796 177.300 0.020 0.000 1.157 158 P CA 0.534 63.647 63.100 0.022 0.000 0.799 158 P CB 0.173 31.882 31.700 0.015 0.000 0.809 159 N N -0.114 118.595 118.700 0.015 0.000 2.427 159 N HA 0.206 4.949 4.740 0.005 0.000 0.269 159 N C 1.204 176.728 175.510 0.024 0.000 1.235 159 N CA -0.177 52.881 53.050 0.014 0.000 0.934 159 N CB 0.504 38.995 38.487 0.006 0.000 1.121 159 N HN -0.086 nan 8.380 nan 0.000 0.480 160 A N 4.244 127.080 122.820 0.027 0.000 1.855 160 A HA -0.059 4.264 4.320 0.005 0.000 0.213 160 A C 1.949 179.558 177.584 0.042 0.000 1.195 160 A CA 0.778 52.837 52.037 0.035 0.000 0.610 160 A CB -0.425 18.593 19.000 0.030 0.000 0.837 160 A HN 0.808 nan 8.150 nan 0.000 0.444 161 I N -0.699 119.893 120.570 0.037 0.000 2.493 161 I HA -0.184 3.989 4.170 0.005 0.000 0.254 161 I C 2.271 178.425 176.117 0.061 0.000 1.160 161 I CA 0.665 61.993 61.300 0.047 0.000 1.445 161 I CB 0.045 38.064 38.000 0.032 0.000 1.086 161 I HN 0.399 nan 8.210 nan 0.000 0.433 162 L N 0.938 122.188 121.223 0.045 0.000 1.976 162 L HA -0.228 4.115 4.340 0.005 0.000 0.209 162 L C 2.640 179.531 176.870 0.035 0.000 1.071 162 L CA 1.937 56.800 54.840 0.038 0.000 0.746 162 L CB -0.754 41.311 42.059 0.010 0.000 0.890 162 L HN 0.157 nan 8.230 nan 0.000 0.432 163 R N -0.582 119.941 120.500 0.038 0.000 2.113 163 R HA -0.273 4.070 4.340 0.005 0.000 0.244 163 R C 2.380 178.747 176.300 0.112 0.000 1.142 163 R CA 2.464 58.608 56.100 0.073 0.000 0.953 163 R CB -0.344 30.013 30.300 0.094 0.000 0.860 163 R HN 0.399 nan 8.270 nan 0.000 0.438 164 R N 0.285 120.840 120.500 0.090 0.000 2.088 164 R HA -0.140 4.202 4.340 0.005 0.000 0.232 164 R C 2.688 179.045 176.300 0.095 0.000 1.136 164 R CA 2.687 58.841 56.100 0.090 0.000 0.926 164 R CB -1.882 28.466 30.300 0.081 0.000 0.837 164 R HN 0.603 nan 8.270 nan 0.000 0.429 165 K N 1.204 121.666 120.400 0.103 0.000 2.077 165 K HA -0.288 4.035 4.320 0.005 0.000 0.213 165 K C 2.291 178.921 176.600 0.049 0.000 1.051 165 K CA 2.193 58.537 56.287 0.095 0.000 0.929 165 K CB -0.995 31.593 32.500 0.147 0.000 0.715 165 K HN 0.830 nan 8.250 nan 0.000 0.451 166 Q N -0.932 118.890 119.800 0.037 0.000 2.291 166 Q HA 0.037 4.379 4.340 0.005 0.000 0.206 166 Q C 2.438 178.520 176.000 0.137 0.000 0.976 166 Q CA 1.118 56.917 55.803 -0.007 0.000 0.875 166 Q CB -0.111 28.502 28.738 -0.207 0.000 0.927 166 Q HN 0.689 nan 8.270 nan 0.000 0.450 167 A N 1.199 124.132 122.820 0.187 0.000 1.924 167 A HA -0.033 4.290 4.320 0.005 0.000 0.211 167 A C 2.024 179.643 177.584 0.057 0.000 1.198 167 A CA 0.234 52.383 52.037 0.187 0.000 0.657 167 A CB -0.071 19.007 19.000 0.129 0.000 0.852 167 A HN 0.136 nan 8.150 nan 0.000 0.454 168 R N 0.409 120.936 120.500 0.044 0.000 2.083 168 R HA -0.221 4.122 4.340 0.005 0.000 0.237 168 R C 2.512 178.849 176.300 0.062 0.000 1.137 168 R CA 1.739 57.869 56.100 0.050 0.000 0.951 168 R CB -0.610 29.741 30.300 0.087 0.000 0.851 168 R HN 0.871 nan 8.270 nan 0.000 0.434 169 Q N 0.751 120.572 119.800 0.035 0.000 2.181 169 Q HA -0.102 4.241 4.340 0.005 0.000 0.205 169 Q C 1.769 177.791 176.000 0.036 0.000 0.980 169 Q CA 1.743 57.552 55.803 0.010 0.000 0.862 169 Q CB -0.071 28.652 28.738 -0.026 0.000 0.905 169 Q HN 0.333 nan 8.270 nan 0.000 0.429 170 A N 0.525 123.380 122.820 0.058 0.000 2.044 170 A HA 0.385 4.707 4.320 0.005 0.000 0.213 170 A C 2.220 179.832 177.584 0.047 0.000 1.169 170 A CA 0.707 52.779 52.037 0.059 0.000 0.724 170 A CB -0.324 18.732 19.000 0.093 0.000 0.840 170 A HN 0.510 nan 8.150 nan 0.000 0.463 171 A N 1.025 123.862 122.820 0.029 0.000 1.968 171 A HA -0.043 4.279 4.320 0.005 0.000 0.217 171 A C 2.018 179.723 177.584 0.202 0.000 1.169 171 A CA 1.437 53.466 52.037 -0.014 0.000 0.638 171 A CB -0.335 18.494 19.000 -0.286 0.000 0.812 171 A HN 0.553 nan 8.150 nan 0.000 0.446 172 R N 0.206 120.860 120.500 0.257 0.000 2.316 172 R HA 0.315 4.658 4.340 0.005 0.000 0.202 172 R C 1.603 177.976 176.300 0.121 0.000 1.029 172 R CA 1.170 57.422 56.100 0.254 0.000 1.018 172 R CB -1.316 29.078 30.300 0.157 0.000 0.888 172 R HN 0.236 nan 8.270 nan 0.000 0.471 173 A N 1.343 124.219 122.820 0.093 0.000 1.971 173 A HA -0.210 4.113 4.320 0.005 0.000 0.222 173 A C 2.150 179.763 177.584 0.048 0.000 1.182 173 A CA 2.315 54.384 52.037 0.053 0.000 0.649 173 A CB -0.756 18.270 19.000 0.042 0.000 0.818 173 A HN 0.398 nan 8.150 nan 0.000 0.458 174 V N -3.112 116.851 119.914 0.081 0.000 3.650 174 V HA 0.352 4.474 4.120 0.005 0.000 0.271 174 V C 0.823 176.941 176.094 0.039 0.000 1.281 174 V CA -0.224 62.114 62.300 0.062 0.000 1.120 174 V CB -0.813 31.062 31.823 0.086 0.000 0.856 174 V HN 0.344 nan 8.190 nan 0.000 0.443 175 L N 2.848 124.086 121.223 0.025 0.000 2.439 175 L HA 0.367 4.710 4.340 0.005 0.000 0.269 175 L C -1.821 175.025 176.870 -0.039 0.000 1.179 175 L CA -1.152 53.660 54.840 -0.046 0.000 0.828 175 L CB 0.834 42.826 42.059 -0.112 0.000 1.106 175 L HN 0.216 nan 8.230 nan 0.000 0.467 176 P HA 0.238 nan 4.420 nan 0.000 0.287 176 P C -0.248 177.024 177.300 -0.047 0.000 1.270 176 P CA -0.690 62.385 63.100 -0.041 0.000 0.844 176 P CB 1.018 32.697 31.700 -0.035 0.000 1.068 177 N N 1.299 119.971 118.700 -0.048 0.000 2.133 177 N HA -0.212 4.531 4.740 0.005 0.000 0.193 177 N C 1.665 177.151 175.510 -0.039 0.000 1.012 177 N CA 2.018 55.037 53.050 -0.051 0.000 0.871 177 N CB -0.875 37.579 38.487 -0.054 0.000 1.011 177 N HN 0.556 nan 8.380 nan 0.000 0.435 178 A N 0.112 122.911 122.820 -0.034 0.000 2.168 178 A HA -0.003 4.320 4.320 0.005 0.000 0.215 178 A C 0.864 178.429 177.584 -0.032 0.000 1.152 178 A CA 0.481 52.501 52.037 -0.029 0.000 0.716 178 A CB -0.589 18.397 19.000 -0.024 0.000 0.794 178 A HN 0.202 nan 8.150 nan 0.000 0.465 179 T N 1.840 116.369 114.554 -0.042 0.000 2.866 179 T HA 0.075 4.428 4.350 0.005 0.000 0.293 179 T C 0.236 174.913 174.700 -0.039 0.000 1.005 179 T CA 0.073 62.143 62.100 -0.050 0.000 1.162 179 T CB 0.286 69.113 68.868 -0.069 0.000 0.968 179 T HN 0.556 nan 8.240 nan 0.000 0.530 180 E N 1.605 121.784 120.200 -0.036 0.000 2.415 180 E HA 0.165 4.518 4.350 0.005 0.000 0.262 180 E C 0.177 176.764 176.600 -0.022 0.000 1.038 180 E CA 0.127 56.509 56.400 -0.029 0.000 0.921 180 E CB 0.632 30.315 29.700 -0.028 0.000 0.950 180 E HN 0.632 nan 8.360 nan 0.000 0.438 181 T N 2.495 117.039 114.554 -0.016 0.000 2.804 181 T HA 0.641 4.994 4.350 0.005 0.000 0.290 181 T C -1.416 173.281 174.700 -0.005 0.000 1.099 181 T CA -0.696 61.405 62.100 0.001 0.000 1.011 181 T CB 0.957 69.830 68.868 0.009 0.000 1.291 181 T HN 0.523 nan 8.240 nan 0.000 0.523 182 R N 0.552 121.067 120.500 0.026 0.000 2.668 182 R HA 0.784 5.127 4.340 0.005 0.000 0.272 182 R C -1.507 174.862 176.300 0.114 0.000 1.019 182 R CA -0.826 55.281 56.100 0.011 0.000 0.894 182 R CB 2.197 32.520 30.300 0.039 0.000 1.228 182 R HN 0.652 nan 8.270 nan 0.000 0.460 183 I N 1.027 121.678 120.570 0.135 0.000 2.743 183 I HA 0.296 4.468 4.170 0.005 0.000 0.292 183 I C -1.456 174.856 176.117 0.324 0.000 1.343 183 I CA -0.948 60.487 61.300 0.224 0.000 1.038 183 I CB 2.358 40.458 38.000 0.167 0.000 1.311 183 I HN 0.345 nan 8.210 nan 0.000 0.426 184 V N 7.176 127.289 119.914 0.332 0.000 2.439 184 V HA 0.489 4.612 4.120 0.005 0.000 0.282 184 V C -0.372 175.872 176.094 0.250 0.000 1.039 184 V CA -0.481 62.005 62.300 0.310 0.000 0.913 184 V CB 1.364 33.314 31.823 0.212 0.000 0.983 184 V HN 0.433 nan 8.190 nan 0.000 0.460 185 V N 3.934 124.008 119.914 0.266 0.000 2.483 185 V HA 0.524 4.647 4.120 0.005 0.000 0.297 185 V C -0.024 176.237 176.094 0.279 0.000 1.027 185 V CA -0.294 62.121 62.300 0.192 0.000 0.855 185 V CB 2.126 34.089 31.823 0.235 0.000 0.995 185 V HN 0.949 nan 8.190 nan 0.000 0.424 186 T N 3.325 117.958 114.554 0.132 0.000 2.841 186 T HA 0.829 5.181 4.350 0.005 0.000 0.283 186 T C 0.156 174.888 174.700 0.053 0.000 1.000 186 T CA -0.458 61.745 62.100 0.173 0.000 0.977 186 T CB 1.843 70.745 68.868 0.057 0.000 0.979 186 T HN 1.048 nan 8.240 nan 0.000 0.446 187 G N 2.046 110.872 108.800 0.042 0.000 2.692 187 G HA2 0.568 4.531 3.960 0.005 0.000 0.291 187 G HA3 0.568 4.531 3.960 0.005 0.000 0.291 187 G C -0.969 173.836 174.900 -0.159 0.000 1.423 187 G CA -1.064 43.710 45.100 -0.542 0.000 0.843 187 G HN 0.744 nan 8.290 nan 0.000 0.486 188 N N -1.146 117.397 118.700 -0.261 0.000 2.379 188 N HA 0.206 4.949 4.740 0.005 0.000 0.260 188 N C 0.742 176.388 175.510 0.227 0.000 1.254 188 N CA -0.552 52.467 53.050 -0.052 0.000 0.958 188 N CB 0.543 38.937 38.487 -0.155 0.000 1.208 188 N HN 0.379 nan 8.380 nan 0.000 0.532 189 Y N -0.882 119.569 120.300 0.253 0.000 2.207 189 Y HA -0.077 4.476 4.550 0.006 0.000 0.287 189 Y C 2.561 178.602 175.900 0.235 0.000 1.156 189 Y CA 1.146 59.470 58.100 0.373 0.000 1.182 189 Y CB -0.724 37.865 38.460 0.215 0.000 0.979 189 Y HN 0.626 nan 8.280 nan 0.000 0.521 190 R N 0.230 120.861 120.500 0.217 0.000 2.083 190 R HA -0.179 4.164 4.340 0.005 0.000 0.237 190 R C 2.406 178.735 176.300 0.048 0.000 1.137 190 R CA 1.484 57.627 56.100 0.071 0.000 0.951 190 R CB -0.415 29.873 30.300 -0.020 0.000 0.851 190 R HN 0.282 nan 8.270 nan 0.000 0.434 191 A N -0.059 122.701 122.820 -0.101 0.000 1.933 191 A HA -0.182 4.141 4.320 0.005 0.000 0.218 191 A C 1.897 179.457 177.584 -0.041 0.000 1.175 191 A CA 1.340 53.200 52.037 -0.295 0.000 0.628 191 A CB -0.971 17.467 19.000 -0.936 0.000 0.814 191 A HN 0.598 nan 8.150 nan 0.000 0.444 192 W N -0.278 121.190 121.300 0.281 0.000 2.358 192 W HA -0.103 4.559 4.660 0.004 0.000 0.303 192 W C 2.645 179.450 176.519 0.476 0.000 1.208 192 W CA 1.260 58.922 57.345 0.529 0.000 1.274 192 W CB -0.146 29.641 29.460 0.546 0.000 1.138 192 W HN 0.237 nan 8.180 nan 0.000 0.515 193 R N -0.887 119.984 120.500 0.620 0.000 2.081 193 R HA -0.214 4.128 4.340 0.005 0.000 0.235 193 R C 1.926 178.456 176.300 0.383 0.000 1.131 193 R CA 1.892 58.280 56.100 0.480 0.000 0.960 193 R CB -0.899 29.576 30.300 0.292 0.000 0.856 193 R HN 0.249 nan 8.270 nan 0.000 0.436 194 H N 0.112 119.321 119.070 0.232 0.000 2.353 194 H HA -0.154 4.405 4.556 0.005 0.000 0.300 194 H C 1.707 177.162 175.328 0.211 0.000 1.090 194 H CA 1.736 57.896 56.048 0.186 0.000 1.327 194 H CB -0.265 29.585 29.762 0.146 0.000 1.383 194 H HN 0.182 nan 8.280 nan 0.000 0.508 195 F N 0.366 120.329 119.950 0.023 0.000 2.171 195 F HA -0.123 4.407 4.527 0.005 0.000 0.300 195 F C 2.010 177.727 175.800 -0.138 0.000 1.090 195 F CA 1.508 59.376 58.000 -0.221 0.000 1.293 195 F CB -0.510 38.408 39.000 -0.136 0.000 1.013 195 F HN 0.203 nan 8.300 nan 0.000 0.486 196 I N 0.289 120.775 120.570 -0.140 0.000 2.286 196 I HA -0.215 3.958 4.170 0.005 0.000 0.245 196 I C 2.728 178.704 176.117 -0.237 0.000 1.104 196 I CA 1.111 62.184 61.300 -0.378 0.000 1.397 196 I CB -0.939 36.756 38.000 -0.508 0.000 1.072 196 I HN 0.226 nan 8.210 nan 0.000 0.417 197 A N 0.686 123.510 122.820 0.006 0.000 1.908 197 A HA -0.203 4.120 4.320 0.005 0.000 0.218 197 A C 2.350 179.922 177.584 -0.020 0.000 1.181 197 A CA 1.556 53.684 52.037 0.151 0.000 0.627 197 A CB -0.385 18.748 19.000 0.222 0.000 0.818 197 A HN 0.270 nan 8.150 nan 0.000 0.445 198 M N -1.215 118.286 119.600 -0.165 0.000 2.160 198 M HA 0.017 4.500 4.480 0.005 0.000 0.264 198 M C 1.844 178.076 176.300 -0.113 0.000 1.073 198 M CA 1.216 56.444 55.300 -0.121 0.000 1.142 198 M CB -0.934 31.592 32.600 -0.122 0.000 1.358 198 M HN 0.235 nan 8.290 nan 0.000 0.422 199 R N -0.359 119.968 120.500 -0.288 0.000 2.290 199 R HA 0.303 4.646 4.340 0.005 0.000 0.197 199 R C 1.512 177.653 176.300 -0.266 0.000 0.913 199 R CA 0.562 56.487 56.100 -0.291 0.000 1.040 199 R CB -0.613 29.393 30.300 -0.490 0.000 0.992 199 R HN 0.286 nan 8.270 nan 0.000 0.500 200 A N 1.124 123.788 122.820 -0.261 0.000 2.302 200 A HA 0.085 4.407 4.320 0.005 0.000 0.219 200 A C 0.946 178.478 177.584 -0.087 0.000 1.243 200 A CA -0.005 51.930 52.037 -0.169 0.000 0.856 200 A CB -0.117 18.779 19.000 -0.173 0.000 0.893 200 A HN 0.182 nan 8.150 nan 0.000 0.491 201 S N -0.089 115.571 115.700 -0.068 0.000 2.652 201 S HA 0.174 4.646 4.470 0.005 0.000 0.270 201 S C 1.101 175.633 174.600 -0.113 0.000 1.243 201 S CA 0.279 58.447 58.200 -0.054 0.000 0.999 201 S CB 0.797 64.012 63.200 0.025 0.000 0.973 201 S HN 0.559 nan 8.310 nan 0.000 0.544 202 E N 0.814 120.873 120.200 -0.236 0.000 2.204 202 E HA -0.218 4.134 4.350 0.005 0.000 0.195 202 E C 1.003 177.450 176.600 -0.255 0.000 0.990 202 E CA 1.300 57.534 56.400 -0.277 0.000 0.821 202 E CB -0.581 28.915 29.700 -0.339 0.000 0.750 202 E HN 0.825 nan 8.360 nan 0.000 0.477 203 H N 1.095 120.162 119.070 -0.005 0.000 2.524 203 H HA 0.263 4.821 4.556 0.005 0.000 0.282 203 H C 0.826 176.152 175.328 -0.004 0.000 1.016 203 H CA 0.790 56.837 56.048 -0.001 0.000 1.270 203 H CB -0.121 29.644 29.762 0.005 0.000 1.394 203 H HN 0.256 nan 8.280 nan 0.000 0.568 204 A N 1.469 124.327 122.820 0.063 0.000 2.340 204 A HA 0.127 4.449 4.320 0.005 0.000 0.268 204 A C -0.159 177.432 177.584 0.012 0.000 1.100 204 A CA -0.529 51.529 52.037 0.034 0.000 0.803 204 A CB 0.250 19.249 19.000 -0.001 0.000 1.043 204 A HN 0.283 nan 8.150 nan 0.000 0.488 205 D N 0.913 121.325 120.400 0.019 0.000 2.571 205 D HA 0.090 4.733 4.640 0.005 0.000 0.231 205 D C 1.442 177.739 176.300 -0.005 0.000 1.133 205 D CA 0.756 54.762 54.000 0.011 0.000 0.862 205 D CB 0.711 41.523 40.800 0.020 0.000 1.179 205 D HN 0.504 nan 8.370 nan 0.000 0.474 206 V N 1.370 121.277 119.914 -0.011 0.000 2.469 206 V HA -0.189 3.934 4.120 0.005 0.000 0.251 206 V C 1.919 178.000 176.094 -0.021 0.000 1.064 206 V CA 1.858 64.145 62.300 -0.022 0.000 1.066 206 V CB -0.812 30.998 31.823 -0.022 0.000 0.667 206 V HN 0.723 nan 8.190 nan 0.000 0.461 207 E N 0.281 120.475 120.200 -0.010 0.000 2.028 207 E HA -0.178 4.175 4.350 0.005 0.000 0.191 207 E C 2.170 178.771 176.600 0.002 0.000 0.988 207 E CA 1.711 58.107 56.400 -0.007 0.000 0.799 207 E CB -0.141 29.558 29.700 -0.001 0.000 0.755 207 E HN 0.684 nan 8.360 nan 0.000 0.447 208 I N 0.676 121.257 120.570 0.018 0.000 2.493 208 I HA -0.242 3.931 4.170 0.005 0.000 0.254 208 I C 2.643 178.746 176.117 -0.024 0.000 1.160 208 I CA 0.772 62.097 61.300 0.041 0.000 1.445 208 I CB -0.020 38.030 38.000 0.083 0.000 1.086 208 I HN 0.061 nan 8.210 nan 0.000 0.433 209 R N 0.502 120.972 120.500 -0.050 0.000 2.073 209 R HA -0.216 4.127 4.340 0.005 0.000 0.234 209 R C 2.534 178.781 176.300 -0.087 0.000 1.134 209 R CA 1.659 57.705 56.100 -0.091 0.000 0.952 209 R CB -0.289 29.969 30.300 -0.070 0.000 0.850 209 R HN 0.332 nan 8.270 nan 0.000 0.433 210 R N 0.619 121.084 120.500 -0.059 0.000 2.091 210 R HA -0.185 4.158 4.340 0.005 0.000 0.238 210 R C 2.286 178.549 176.300 -0.062 0.000 1.136 210 R CA 1.674 57.739 56.100 -0.059 0.000 0.959 210 R CB -0.440 29.832 30.300 -0.046 0.000 0.856 210 R HN 0.212 nan 8.270 nan 0.000 0.437 211 L N 0.899 122.104 121.223 -0.030 0.000 2.012 211 L HA -0.093 4.249 4.340 0.005 0.000 0.210 211 L C 2.378 179.255 176.870 0.013 0.000 1.073 211 L CA 2.299 57.141 54.840 0.002 0.000 0.748 211 L CB -0.795 41.317 42.059 0.088 0.000 0.891 211 L HN 0.281 nan 8.230 nan 0.000 0.431 212 A N -0.304 122.496 122.820 -0.032 0.000 1.902 212 A HA -0.172 4.151 4.320 0.005 0.000 0.217 212 A C 2.143 179.627 177.584 -0.167 0.000 1.181 212 A CA 1.935 53.869 52.037 -0.173 0.000 0.623 212 A CB -0.811 17.835 19.000 -0.591 0.000 0.818 212 A HN 0.461 nan 8.150 nan 0.000 0.443 213 I N -0.004 120.472 120.570 -0.156 0.000 2.286 213 I HA -0.177 3.996 4.170 0.005 0.000 0.248 213 I C 2.373 178.400 176.117 -0.150 0.000 1.115 213 I CA 1.881 63.095 61.300 -0.144 0.000 1.392 213 I CB -1.328 36.608 38.000 -0.106 0.000 1.065 213 I HN 0.466 nan 8.210 nan 0.000 0.418 214 E N 0.811 120.920 120.200 -0.152 0.000 2.047 214 E HA -0.157 4.196 4.350 0.005 0.000 0.191 214 E C 2.414 178.841 176.600 -0.288 0.000 0.987 214 E CA 1.560 57.847 56.400 -0.190 0.000 0.799 214 E CB -0.303 29.289 29.700 -0.180 0.000 0.752 214 E HN 0.440 nan 8.360 nan 0.000 0.449 215 C N 0.444 119.545 119.300 -0.332 0.000 2.413 215 C HA -0.110 4.352 4.460 0.005 0.000 0.276 215 C C 2.595 177.360 174.990 -0.375 0.000 1.236 215 C CA 0.833 59.565 59.018 -0.477 0.000 1.735 215 C CB -1.291 26.273 27.740 -0.293 0.000 2.031 215 C HN 0.566 nan 8.230 nan 0.000 0.474 216 L N 1.846 122.893 121.223 -0.293 0.000 1.990 216 L HA -0.179 4.164 4.340 0.005 0.000 0.213 216 L C 2.665 179.350 176.870 -0.308 0.000 1.072 216 L CA 2.052 56.684 54.840 -0.347 0.000 0.755 216 L CB -1.010 40.881 42.059 -0.279 0.000 0.889 216 L HN 0.291 nan 8.230 nan 0.000 0.432 217 R N -0.814 119.558 120.500 -0.214 0.000 2.096 217 R HA -0.224 4.118 4.340 0.005 0.000 0.240 217 R C 2.288 178.494 176.300 -0.156 0.000 1.139 217 R CA 2.395 58.403 56.100 -0.155 0.000 0.952 217 R CB -0.294 29.931 30.300 -0.124 0.000 0.854 217 R HN 0.644 nan 8.270 nan 0.000 0.436 218 Q N -0.087 119.608 119.800 -0.176 0.000 2.172 218 Q HA -0.085 4.258 4.340 0.005 0.000 0.200 218 Q C 2.284 178.215 176.000 -0.115 0.000 0.964 218 Q CA 0.982 56.735 55.803 -0.084 0.000 0.855 218 Q CB 0.053 28.798 28.738 0.012 0.000 0.918 218 Q HN 0.385 nan 8.270 nan 0.000 0.444 219 L N 0.213 121.259 121.223 -0.296 0.000 2.141 219 L HA -0.138 4.205 4.340 0.005 0.000 0.209 219 L C 2.383 178.984 176.870 -0.448 0.000 1.094 219 L CA 0.922 55.429 54.840 -0.554 0.000 0.763 219 L CB -0.400 40.916 42.059 -1.237 0.000 0.908 219 L HN 0.183 nan 8.230 nan 0.000 0.437 220 A N -0.420 122.202 122.820 -0.330 0.000 2.066 220 A HA 0.001 4.324 4.320 0.005 0.000 0.218 220 A C 2.443 180.022 177.584 -0.008 0.000 1.157 220 A CA 1.335 53.331 52.037 -0.068 0.000 0.670 220 A CB -0.409 18.579 19.000 -0.020 0.000 0.804 220 A HN 0.383 nan 8.150 nan 0.000 0.453 221 A N -0.500 122.295 122.820 -0.041 0.000 1.874 221 A HA 0.102 4.425 4.320 0.005 0.000 0.214 221 A C 2.158 179.750 177.584 0.014 0.000 1.189 221 A CA 1.434 53.468 52.037 -0.006 0.000 0.615 221 A CB -0.885 18.109 19.000 -0.011 0.000 0.830 221 A HN 0.306 nan 8.150 nan 0.000 0.443 222 V N -0.654 119.260 119.914 0.001 0.000 2.287 222 V HA -0.084 4.039 4.120 0.005 0.000 0.248 222 V C 1.646 177.780 176.094 0.066 0.000 1.053 222 V CA 1.850 64.173 62.300 0.037 0.000 1.027 222 V CB -0.785 31.060 31.823 0.037 0.000 0.646 222 V HN 0.675 nan 8.190 nan 0.000 0.447 223 A N -0.804 122.048 122.820 0.054 0.000 3.317 223 A HA 0.544 4.866 4.320 0.005 0.000 0.307 223 A C -1.503 176.159 177.584 0.130 0.000 1.003 223 A CA -0.767 51.306 52.037 0.060 0.000 0.882 223 A CB 0.398 19.316 19.000 -0.137 0.000 1.136 223 A HN 0.303 nan 8.150 nan 0.000 0.488 224 P HA -0.229 nan 4.420 nan 0.000 0.216 224 P C 1.634 179.004 177.300 0.117 0.000 1.150 224 P CA 2.147 65.321 63.100 0.123 0.000 0.843 224 P CB 0.236 31.986 31.700 0.083 0.000 0.787 225 A N -0.316 122.553 122.820 0.081 0.000 1.930 225 A HA -0.095 4.228 4.320 0.005 0.000 0.217 225 A C 2.415 180.007 177.584 0.013 0.000 1.175 225 A CA 1.562 53.635 52.037 0.060 0.000 0.627 225 A CB -1.583 17.460 19.000 0.071 0.000 0.815 225 A HN 0.071 nan 8.150 nan 0.000 0.443 226 V N -1.774 118.105 119.914 -0.058 0.000 2.515 226 V HA -0.174 3.949 4.120 0.005 0.000 0.250 226 V C 1.661 177.452 176.094 -0.506 0.000 1.058 226 V CA 1.652 63.762 62.300 -0.317 0.000 1.064 226 V CB -0.804 30.677 31.823 -0.570 0.000 0.675 226 V HN 0.588 nan 8.190 nan 0.000 0.461 227 F N -0.637 119.349 119.950 0.060 0.000 2.661 227 F HA 0.492 5.022 4.527 0.005 0.000 0.306 227 F C 1.942 177.860 175.800 0.197 0.000 1.094 227 F CA 0.408 58.511 58.000 0.171 0.000 1.254 227 F CB -0.291 38.759 39.000 0.083 0.000 1.040 227 F HN 0.007 nan 8.300 nan 0.000 0.562 228 A N 0.519 123.464 122.820 0.208 0.000 2.019 228 A HA -0.191 4.132 4.320 0.005 0.000 0.219 228 A C 1.979 179.631 177.584 0.113 0.000 1.164 228 A CA 1.924 54.049 52.037 0.147 0.000 0.644 228 A CB -0.586 18.467 19.000 0.088 0.000 0.805 228 A HN 0.422 nan 8.150 nan 0.000 0.449 229 D N -1.070 119.367 120.400 0.062 0.000 2.348 229 D HA -0.041 4.602 4.640 0.005 0.000 0.216 229 D C 0.025 176.265 176.300 -0.101 0.000 0.970 229 D CA 0.105 54.071 54.000 -0.058 0.000 0.889 229 D CB -0.451 40.255 40.800 -0.157 0.000 0.912 229 D HN 0.397 nan 8.370 nan 0.000 0.524 230 F N 1.431 121.428 119.950 0.078 0.000 2.424 230 F HA 0.249 4.779 4.527 0.004 0.000 0.356 230 F C 1.075 176.905 175.800 0.050 0.000 1.110 230 F CA -0.338 57.705 58.000 0.071 0.000 1.161 230 F CB 1.023 40.088 39.000 0.108 0.000 1.115 230 F HN -0.274 nan 8.300 nan 0.000 0.507 231 E N 2.612 122.921 120.200 0.182 0.000 2.183 231 E HA 0.384 4.737 4.350 0.005 0.000 0.271 231 E C -1.208 175.455 176.600 0.105 0.000 0.919 231 E CA -0.730 55.739 56.400 0.115 0.000 0.781 231 E CB 2.365 32.102 29.700 0.062 0.000 1.140 231 E HN 0.266 nan 8.360 nan 0.000 0.402 232 V N 3.967 123.922 119.914 0.069 0.000 2.406 232 V HA 0.206 4.328 4.120 0.005 0.000 0.272 232 V C 0.526 176.632 176.094 0.020 0.000 1.043 232 V CA -0.131 62.191 62.300 0.036 0.000 0.915 232 V CB 0.933 32.764 31.823 0.012 0.000 0.988 232 V HN 0.773 nan 8.190 nan 0.000 0.466 233 T N 1.429 115.990 114.554 0.012 0.000 2.807 233 T HA 0.657 5.010 4.350 0.005 0.000 0.277 233 T C -0.280 174.415 174.700 -0.008 0.000 1.006 233 T CA -0.788 61.314 62.100 0.003 0.000 1.006 233 T CB 2.023 70.894 68.868 0.005 0.000 1.274 233 T HN 0.449 nan 8.240 nan 0.000 0.569 234 T N 1.306 115.853 114.554 -0.011 0.000 2.848 234 T HA 0.567 4.919 4.350 0.005 0.000 0.285 234 T C -0.088 174.601 174.700 -0.019 0.000 0.995 234 T CA -0.658 61.432 62.100 -0.017 0.000 0.970 234 T CB 0.799 69.658 68.868 -0.015 0.000 0.976 234 T HN 0.508 nan 8.240 nan 0.000 0.441 235 L N 1.665 122.873 121.223 -0.025 0.000 2.475 235 L HA 0.447 4.790 4.340 0.005 0.000 0.253 235 L C 2.047 178.905 176.870 -0.021 0.000 1.198 235 L CA -0.725 54.099 54.840 -0.027 0.000 0.814 235 L CB 0.170 42.207 42.059 -0.037 0.000 1.134 235 L HN 0.808 nan 8.230 nan 0.000 0.478 236 A N 0.748 123.557 122.820 -0.019 0.000 2.024 236 A HA -0.205 4.118 4.320 0.005 0.000 0.220 236 A C 1.734 179.308 177.584 -0.015 0.000 1.164 236 A CA 1.778 53.806 52.037 -0.015 0.000 0.643 236 A CB -0.647 18.346 19.000 -0.012 0.000 0.806 236 A HN 0.952 nan 8.150 nan 0.000 0.451 237 D N -1.385 119.004 120.400 -0.018 0.000 2.363 237 D HA 0.159 4.802 4.640 0.005 0.000 0.220 237 D C 1.140 177.429 176.300 -0.019 0.000 0.994 237 D CA 1.061 55.050 54.000 -0.018 0.000 0.890 237 D CB -0.692 40.097 40.800 -0.019 0.000 0.906 237 D HN 0.893 nan 8.370 nan 0.000 0.530 238 G N 0.504 109.292 108.800 -0.020 0.000 2.137 238 G HA2 -0.223 3.739 3.960 0.005 0.000 0.237 238 G HA3 -0.223 3.739 3.960 0.005 0.000 0.237 238 G C 0.287 175.173 174.900 -0.024 0.000 1.002 238 G CA 0.523 45.611 45.100 -0.020 0.000 0.702 238 G HN 0.782 nan 8.290 nan 0.000 0.515 239 T N -2.344 112.194 114.554 -0.027 0.000 2.918 239 T HA 0.729 5.081 4.350 0.005 0.000 0.286 239 T C -0.176 174.504 174.700 -0.034 0.000 1.026 239 T CA -0.655 61.426 62.100 -0.032 0.000 1.031 239 T CB 2.746 71.594 68.868 -0.035 0.000 1.046 239 T HN 0.255 nan 8.240 nan 0.000 0.479 240 E N 0.376 120.553 120.200 -0.037 0.000 2.313 240 E HA 0.548 4.901 4.350 0.005 0.000 0.272 240 E C -0.159 176.414 176.600 -0.045 0.000 1.038 240 E CA -0.866 55.512 56.400 -0.037 0.000 0.863 240 E CB 1.468 31.144 29.700 -0.039 0.000 1.060 240 E HN 0.686 nan 8.360 nan 0.000 0.402 241 V N -1.422 118.470 119.914 -0.037 0.000 3.040 241 V HA 0.923 5.046 4.120 0.005 0.000 0.312 241 V C -0.894 175.194 176.094 -0.011 0.000 1.115 241 V CA -1.079 61.198 62.300 -0.038 0.000 0.998 241 V CB 1.797 33.594 31.823 -0.042 0.000 1.042 241 V HN 0.676 nan 8.190 nan 0.000 0.433 242 A N 2.165 124.988 122.820 0.004 0.000 2.343 242 A HA 0.941 5.264 4.320 0.005 0.000 0.308 242 A C -0.056 177.637 177.584 0.182 0.000 1.092 242 A CA -0.016 52.070 52.037 0.080 0.000 0.751 242 A CB 1.352 20.361 19.000 0.016 0.000 1.203 242 A HN 1.741 nan 8.150 nan 0.000 0.452 243 T N -0.991 113.695 114.554 0.221 0.000 2.900 243 T HA 0.780 5.132 4.350 0.005 0.000 0.295 243 T C -0.342 174.398 174.700 0.065 0.000 1.044 243 T CA -0.542 61.659 62.100 0.167 0.000 0.995 243 T CB 1.686 70.591 68.868 0.062 0.000 1.072 243 T HN 1.121 nan 8.240 nan 0.000 0.473 244 S N 1.274 116.877 115.700 -0.160 0.000 2.542 244 S HA 0.633 5.106 4.470 0.005 0.000 0.293 244 S C -1.914 172.576 174.600 -0.184 0.000 1.089 244 S CA -1.641 56.339 58.200 -0.367 0.000 0.961 244 S CB 1.234 63.861 63.200 -0.955 0.000 1.062 244 S HN 0.680 nan 8.310 nan 0.000 0.483 245 P HA 0.178 nan 4.420 nan 0.000 0.244 245 P C -0.327 176.938 177.300 -0.059 0.000 1.211 245 P CA 0.475 63.532 63.100 -0.071 0.000 0.760 245 P CB -0.202 31.469 31.700 -0.048 0.000 0.961 246 L N 0.000 121.167 121.223 -0.094 0.000 2.949 246 L HA 0.000 4.343 4.340 0.005 0.000 0.249 246 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 246 L CB 0.000 42.083 42.059 0.040 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502