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 3bmb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRPTIIINDL DAERIDILLE QPAYAGLPIA DALNAELDRA QMCSPEEMPH DATA SEQUENCE DVVTMNSRVK FRNLSDGEVR VRTLVYPAKM TDSNTQLSVM APVGAALLGL DATA SEQUENCE RVGDSIHWEL PGGVATHLEV LELEYQPEAA GDYLL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.534 174.600 -0.110 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 R N -0.660 119.633 120.500 -0.343 0.000 2.764 3 R HA 0.841 5.180 4.340 -0.002 0.000 0.270 3 R C -3.210 172.881 176.300 -0.348 0.000 1.014 3 R CA -1.804 53.992 56.100 -0.508 0.000 0.904 3 R CB 0.261 29.843 30.300 -1.198 0.000 1.236 3 R HN 0.530 nan 8.270 nan 0.000 0.466 4 P HA 0.057 nan 4.420 nan 0.000 0.269 4 P C -0.538 176.634 177.300 -0.213 0.000 1.209 4 P CA -0.146 62.837 63.100 -0.194 0.000 0.776 4 P CB 0.515 32.126 31.700 -0.149 0.000 0.876 5 T N 3.006 117.472 114.554 -0.147 0.000 2.905 5 T HA 0.068 4.417 4.350 -0.002 0.000 0.299 5 T C 0.924 175.547 174.700 -0.127 0.000 1.024 5 T CA 0.217 62.241 62.100 -0.126 0.000 1.151 5 T CB -0.286 68.532 68.868 -0.082 0.000 0.987 5 T HN 0.212 nan 8.240 nan 0.000 0.535 6 I N 3.819 124.312 120.570 -0.128 0.000 2.556 6 I HA 0.179 4.348 4.170 -0.002 0.000 0.284 6 I C 0.432 176.504 176.117 -0.075 0.000 1.114 6 I CA 0.022 61.255 61.300 -0.111 0.000 1.418 6 I CB 0.398 38.338 38.000 -0.100 0.000 1.394 6 I HN 0.470 nan 8.210 nan 0.000 0.552 7 I N 7.884 128.413 120.570 -0.068 0.000 2.339 7 I HA 0.494 4.663 4.170 -0.002 0.000 0.290 7 I C -0.296 175.795 176.117 -0.044 0.000 0.994 7 I CA -0.319 60.951 61.300 -0.049 0.000 1.191 7 I CB 1.455 39.429 38.000 -0.045 0.000 1.343 7 I HN 0.501 nan 8.210 nan 0.000 0.458 8 I N 5.866 126.416 120.570 -0.034 0.000 2.918 8 I HA 0.336 4.505 4.170 -0.002 0.000 0.301 8 I C -1.176 174.930 176.117 -0.018 0.000 1.312 8 I CA -0.657 60.628 61.300 -0.025 0.000 1.007 8 I CB 2.323 40.311 38.000 -0.021 0.000 1.281 8 I HN 0.680 nan 8.210 nan 0.000 0.440 9 N N 4.125 122.818 118.700 -0.012 0.000 2.483 9 N HA 0.150 4.889 4.740 -0.002 0.000 0.269 9 N C 0.288 175.796 175.510 -0.004 0.000 1.209 9 N CA -0.119 52.921 53.050 -0.016 0.000 0.969 9 N CB 0.668 39.142 38.487 -0.022 0.000 1.173 9 N HN 0.480 nan 8.380 nan 0.000 0.475 10 D N 0.661 121.053 120.400 -0.014 0.000 2.149 10 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 10 D C 1.668 177.973 176.300 0.008 0.000 1.001 10 D CA 1.385 55.381 54.000 -0.006 0.000 0.849 10 D CB -0.073 40.717 40.800 -0.017 0.000 0.939 10 D HN 0.528 nan 8.370 nan 0.000 0.449 11 L N 0.810 122.040 121.223 0.012 0.000 2.027 11 L HA -0.139 4.200 4.340 -0.002 0.000 0.206 11 L C 2.132 179.036 176.870 0.056 0.000 1.074 11 L CA 1.026 55.882 54.840 0.026 0.000 0.745 11 L CB -0.342 41.733 42.059 0.028 0.000 0.898 11 L HN -0.106 nan 8.230 nan 0.000 0.433 12 D N 0.305 120.754 120.400 0.082 0.000 2.144 12 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 12 D C 2.233 178.604 176.300 0.118 0.000 0.978 12 D CA 1.408 55.498 54.000 0.150 0.000 0.833 12 D CB 0.087 40.969 40.800 0.136 0.000 0.961 12 D HN 0.302 nan 8.370 nan 0.000 0.470 13 A N 1.376 124.234 122.820 0.063 0.000 1.883 13 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 13 A C 2.088 179.704 177.584 0.052 0.000 1.186 13 A CA 1.591 53.656 52.037 0.046 0.000 0.624 13 A CB -0.531 18.482 19.000 0.022 0.000 0.822 13 A HN 0.218 nan 8.150 nan 0.000 0.444 14 E N -0.598 119.628 120.200 0.044 0.000 2.047 14 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 14 E C 2.349 178.976 176.600 0.045 0.000 0.987 14 E CA 1.096 57.517 56.400 0.035 0.000 0.799 14 E CB -0.188 29.524 29.700 0.020 0.000 0.752 14 E HN 0.537 nan 8.360 nan 0.000 0.449 15 R N 0.508 121.041 120.500 0.055 0.000 2.081 15 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 15 R C 2.399 178.774 176.300 0.125 0.000 1.131 15 R CA 1.157 57.282 56.100 0.042 0.000 0.960 15 R CB -0.305 29.980 30.300 -0.026 0.000 0.856 15 R HN 0.214 nan 8.270 nan 0.000 0.436 16 I N 0.675 121.358 120.570 0.188 0.000 2.394 16 I HA -0.238 3.931 4.170 -0.002 0.000 0.251 16 I C 2.192 178.376 176.117 0.111 0.000 1.136 16 I CA 0.996 62.404 61.300 0.181 0.000 1.425 16 I CB -0.346 37.731 38.000 0.127 0.000 1.079 16 I HN 0.187 nan 8.210 nan 0.000 0.425 17 D N 1.430 121.879 120.400 0.081 0.000 2.117 17 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 17 D C 2.226 178.566 176.300 0.066 0.000 0.987 17 D CA 1.417 55.454 54.000 0.062 0.000 0.829 17 D CB 0.097 40.924 40.800 0.044 0.000 0.961 17 D HN 0.316 nan 8.370 nan 0.000 0.460 18 I N 0.314 120.922 120.570 0.064 0.000 2.286 18 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 18 I C 2.486 178.655 176.117 0.087 0.000 1.104 18 I CA 0.242 61.576 61.300 0.057 0.000 1.397 18 I CB -0.149 37.870 38.000 0.032 0.000 1.072 18 I HN 0.052 nan 8.210 nan 0.000 0.417 19 L N 1.071 122.368 121.223 0.122 0.000 2.012 19 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 19 L C 2.260 179.291 176.870 0.268 0.000 1.073 19 L CA 1.958 56.917 54.840 0.198 0.000 0.748 19 L CB -0.538 41.665 42.059 0.241 0.000 0.891 19 L HN 0.146 nan 8.230 nan 0.000 0.431 20 L N -0.797 120.540 121.223 0.190 0.000 2.353 20 L HA -0.176 4.163 4.340 -0.002 0.000 0.220 20 L C 2.303 179.284 176.870 0.185 0.000 1.133 20 L CA 0.968 55.921 54.840 0.189 0.000 0.798 20 L CB -0.595 41.517 42.059 0.088 0.000 0.922 20 L HN 0.399 nan 8.230 nan 0.000 0.445 21 E N -0.267 120.011 120.200 0.129 0.000 2.347 21 E HA -0.088 4.261 4.350 -0.002 0.000 0.196 21 E C 0.452 177.089 176.600 0.061 0.000 1.008 21 E CA 0.010 56.458 56.400 0.081 0.000 0.852 21 E CB 0.118 29.849 29.700 0.052 0.000 0.783 21 E HN 0.526 nan 8.360 nan 0.000 0.505 22 Q N 1.701 121.539 119.800 0.064 0.000 2.263 22 Q HA -0.040 4.299 4.340 -0.002 0.000 0.289 22 Q C -1.579 174.374 176.000 -0.078 0.000 1.061 22 Q CA -0.954 54.818 55.803 -0.052 0.000 0.927 22 Q CB 0.524 29.148 28.738 -0.189 0.000 1.154 22 Q HN 0.117 nan 8.270 nan 0.000 0.378 23 P HA -0.206 nan 4.420 nan 0.000 0.221 23 P C 0.645 177.888 177.300 -0.096 0.000 1.145 23 P CA 1.289 64.355 63.100 -0.057 0.000 0.795 23 P CB 0.203 31.876 31.700 -0.046 0.000 0.775 24 A N -0.724 121.962 122.820 -0.223 0.000 2.024 24 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 24 A C 1.718 179.189 177.584 -0.188 0.000 1.164 24 A CA 1.052 52.920 52.037 -0.281 0.000 0.643 24 A CB -1.625 17.085 19.000 -0.483 0.000 0.806 24 A HN 0.296 nan 8.150 nan 0.000 0.451 25 Y N -0.669 119.633 120.300 0.003 0.000 2.524 25 Y HA 0.448 4.997 4.550 -0.001 0.000 0.266 25 Y C 1.318 177.215 175.900 -0.004 0.000 1.180 25 Y CA -0.432 57.668 58.100 -0.001 0.000 1.244 25 Y CB 0.026 38.488 38.460 0.004 0.000 1.125 25 Y HN 0.305 nan 8.280 nan 0.000 0.524 26 A N 0.693 123.579 122.820 0.109 0.000 2.524 26 A HA 0.386 4.705 4.320 -0.002 0.000 0.250 26 A C 1.523 179.138 177.584 0.053 0.000 1.078 26 A CA 0.854 52.931 52.037 0.066 0.000 0.761 26 A CB -0.644 18.375 19.000 0.031 0.000 1.012 26 A HN 0.839 nan 8.150 nan 0.000 0.500 27 G N 1.327 110.150 108.800 0.039 0.000 2.162 27 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.260 27 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.260 27 G C 0.098 175.006 174.900 0.013 0.000 0.976 27 G CA 0.398 45.510 45.100 0.021 0.000 0.655 27 G HN 0.792 nan 8.290 nan 0.000 0.533 28 L N 1.222 122.461 121.223 0.026 0.000 2.290 28 L HA 0.242 4.581 4.340 -0.002 0.000 0.284 28 L C -0.153 176.688 176.870 -0.048 0.000 1.078 28 L CA -1.720 53.119 54.840 -0.002 0.000 0.815 28 L CB 1.113 43.185 42.059 0.022 0.000 1.162 28 L HN -0.062 nan 8.230 nan 0.000 0.435 29 P HA -0.214 nan 4.420 nan 0.000 0.216 29 P C 1.573 178.765 177.300 -0.180 0.000 1.153 29 P CA 1.359 64.385 63.100 -0.123 0.000 0.858 29 P CB 0.365 31.980 31.700 -0.141 0.000 0.789 30 I N -0.138 120.312 120.570 -0.200 0.000 2.315 30 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 30 I C 2.519 178.535 176.117 -0.169 0.000 1.117 30 I CA 1.182 62.335 61.300 -0.244 0.000 1.404 30 I CB -1.769 36.091 38.000 -0.234 0.000 1.071 30 I HN -0.076 nan 8.210 nan 0.000 0.419 31 A N 0.653 123.386 122.820 -0.145 0.000 1.898 31 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 31 A C 1.988 179.549 177.584 -0.039 0.000 1.181 31 A CA 1.738 53.712 52.037 -0.106 0.000 0.620 31 A CB -0.519 18.443 19.000 -0.064 0.000 0.819 31 A HN 0.323 nan 8.150 nan 0.000 0.442 32 D N 0.194 120.572 120.400 -0.035 0.000 2.117 32 D HA -0.052 4.587 4.640 -0.002 0.000 0.197 32 D C 2.234 178.536 176.300 0.004 0.000 0.987 32 D CA 1.542 55.535 54.000 -0.011 0.000 0.829 32 D CB -0.463 40.326 40.800 -0.019 0.000 0.961 32 D HN 0.415 nan 8.370 nan 0.000 0.460 33 A N 0.736 123.541 122.820 -0.024 0.000 1.902 33 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 33 A C 2.403 180.088 177.584 0.167 0.000 1.181 33 A CA 0.846 52.916 52.037 0.054 0.000 0.623 33 A CB -0.771 18.146 19.000 -0.138 0.000 0.818 33 A HN 0.192 nan 8.150 nan 0.000 0.443 34 L N -0.369 120.917 121.223 0.105 0.000 2.083 34 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 34 L C 2.443 179.357 176.870 0.074 0.000 1.083 34 L CA 1.074 55.984 54.840 0.116 0.000 0.752 34 L CB -0.613 41.474 42.059 0.047 0.000 0.899 34 L HN 0.420 nan 8.230 nan 0.000 0.433 35 N N 0.303 119.033 118.700 0.051 0.000 2.069 35 N HA -0.189 4.550 4.740 -0.002 0.000 0.191 35 N C 1.847 177.384 175.510 0.046 0.000 1.031 35 N CA 1.749 54.825 53.050 0.043 0.000 0.852 35 N CB -0.159 38.350 38.487 0.036 0.000 1.018 35 N HN 0.322 nan 8.380 nan 0.000 0.423 36 A N 1.556 124.411 122.820 0.058 0.000 1.902 36 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 36 A C 2.069 179.685 177.584 0.054 0.000 1.181 36 A CA 1.228 53.300 52.037 0.057 0.000 0.623 36 A CB -0.299 18.744 19.000 0.072 0.000 0.818 36 A HN 0.192 nan 8.150 nan 0.000 0.443 37 E N 0.116 120.360 120.200 0.074 0.000 2.106 37 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 37 E C 2.041 178.645 176.600 0.006 0.000 0.984 37 E CA 0.762 57.181 56.400 0.033 0.000 0.806 37 E CB -0.416 29.305 29.700 0.034 0.000 0.750 37 E HN 0.676 nan 8.360 nan 0.000 0.458 38 L N 1.234 122.469 121.223 0.020 0.000 2.131 38 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 38 L C 1.845 178.719 176.870 0.007 0.000 1.092 38 L CA 0.918 55.765 54.840 0.011 0.000 0.759 38 L CB -0.355 41.717 42.059 0.021 0.000 0.903 38 L HN -0.003 nan 8.230 nan 0.000 0.435 39 D N 0.640 121.048 120.400 0.012 0.000 2.263 39 D HA -0.141 4.498 4.640 -0.002 0.000 0.208 39 D C 1.600 177.900 176.300 0.001 0.000 0.971 39 D CA 1.015 55.020 54.000 0.009 0.000 0.867 39 D CB 0.086 40.895 40.800 0.014 0.000 0.929 39 D HN 0.535 nan 8.370 nan 0.000 0.492 40 R N -0.278 120.219 120.500 -0.005 0.000 2.596 40 R HA 0.559 4.898 4.340 -0.002 0.000 0.369 40 R C 0.307 176.592 176.300 -0.025 0.000 1.042 40 R CA -0.374 55.717 56.100 -0.014 0.000 1.120 40 R CB 0.554 30.845 30.300 -0.015 0.000 1.353 40 R HN -0.151 nan 8.270 nan 0.000 0.564 41 A N 1.560 124.365 122.820 -0.024 0.000 2.332 41 A HA 0.143 4.462 4.320 -0.002 0.000 0.258 41 A C -0.467 177.100 177.584 -0.028 0.000 1.087 41 A CA -0.363 51.654 52.037 -0.034 0.000 0.802 41 A CB 0.589 19.572 19.000 -0.029 0.000 1.042 41 A HN 0.441 nan 8.150 nan 0.000 0.489 42 Q N 1.354 121.134 119.800 -0.034 0.000 2.331 42 Q HA 0.560 4.899 4.340 -0.002 0.000 0.257 42 Q C -0.922 175.062 176.000 -0.026 0.000 0.957 42 Q CA -0.087 55.699 55.803 -0.028 0.000 0.923 42 Q CB 0.454 29.174 28.738 -0.031 0.000 1.212 42 Q HN 0.739 nan 8.270 nan 0.000 0.443 43 M N 2.734 122.322 119.600 -0.021 0.000 2.644 43 M HA 0.656 5.135 4.480 -0.002 0.000 0.316 43 M C -0.544 175.742 176.300 -0.023 0.000 1.200 43 M CA -0.905 54.383 55.300 -0.020 0.000 0.944 43 M CB 1.755 34.346 32.600 -0.015 0.000 1.691 43 M HN 0.884 nan 8.290 nan 0.000 0.471 44 C N -1.452 117.831 119.300 -0.027 0.000 3.320 44 C HA 0.780 5.239 4.460 -0.002 0.000 0.335 44 C C 0.056 175.017 174.990 -0.048 0.000 1.430 44 C CA -1.114 57.884 59.018 -0.035 0.000 1.271 44 C CB 1.176 28.897 27.740 -0.033 0.000 1.609 44 C HN 1.013 nan 8.230 nan 0.000 0.457 45 S N 1.096 116.757 115.700 -0.066 0.000 2.593 45 S HA 0.496 4.965 4.470 -0.002 0.000 0.269 45 S C -1.232 173.282 174.600 -0.143 0.000 1.334 45 S CA -0.119 58.020 58.200 -0.102 0.000 1.015 45 S CB 0.584 63.712 63.200 -0.120 0.000 0.912 45 S HN 0.814 nan 8.310 nan 0.000 0.541 46 P HA -0.161 nan 4.420 nan 0.000 0.218 46 P C 1.190 178.261 177.300 -0.381 0.000 1.148 46 P CA 1.344 64.300 63.100 -0.241 0.000 0.822 46 P CB 0.044 31.603 31.700 -0.235 0.000 0.784 47 E N 0.358 120.207 120.200 -0.585 0.000 2.204 47 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 47 E C 1.387 177.920 176.600 -0.111 0.000 0.989 47 E CA 0.699 56.831 56.400 -0.447 0.000 0.824 47 E CB -0.073 29.387 29.700 -0.399 0.000 0.756 47 E HN 0.362 nan 8.360 nan 0.000 0.477 48 E N -0.097 120.042 120.200 -0.100 0.000 2.479 48 E HA 0.020 4.369 4.350 -0.002 0.000 0.193 48 E C 0.136 176.736 176.600 -0.000 0.000 1.049 48 E CA -0.349 56.031 56.400 -0.032 0.000 0.870 48 E CB 0.226 29.901 29.700 -0.042 0.000 0.944 48 E HN 0.163 nan 8.360 nan 0.000 0.492 49 M N 2.332 121.932 119.600 -0.000 0.000 2.268 49 M HA 0.130 4.609 4.480 -0.002 0.000 0.349 49 M C -2.354 174.000 176.300 0.091 0.000 1.485 49 M CA -2.260 53.051 55.300 0.019 0.000 1.094 49 M CB -0.015 32.580 32.600 -0.008 0.000 1.843 49 M HN -0.186 nan 8.290 nan 0.000 0.460 50 P HA -0.003 nan 4.420 nan 0.000 0.266 50 P C 0.152 177.556 177.300 0.174 0.000 1.195 50 P CA 0.134 63.303 63.100 0.115 0.000 0.768 50 P CB 0.348 32.074 31.700 0.043 0.000 0.838 51 H N 0.853 119.913 119.070 -0.016 0.000 2.561 51 H HA -0.066 4.489 4.556 -0.001 0.000 0.278 51 H C 0.889 176.201 175.328 -0.026 0.000 1.014 51 H CA 1.136 57.172 56.048 -0.020 0.000 1.211 51 H CB -0.334 29.421 29.762 -0.012 0.000 1.365 51 H HN 0.461 nan 8.280 nan 0.000 0.594 52 D N -0.756 119.693 120.400 0.082 0.000 2.462 52 D HA 0.048 4.687 4.640 -0.002 0.000 0.221 52 D C -0.130 176.171 176.300 0.002 0.000 1.173 52 D CA -0.071 53.949 54.000 0.032 0.000 0.831 52 D CB -0.244 40.574 40.800 0.031 0.000 1.001 52 D HN -0.048 nan 8.370 nan 0.000 0.499 53 V N 1.079 120.986 119.914 -0.011 0.000 2.439 53 V HA 0.197 4.316 4.120 -0.002 0.000 0.282 53 V C 0.554 176.620 176.094 -0.047 0.000 1.039 53 V CA -1.011 61.271 62.300 -0.030 0.000 0.913 53 V CB 2.050 33.855 31.823 -0.030 0.000 0.983 53 V HN -0.041 nan 8.190 nan 0.000 0.460 54 V N 5.498 125.381 119.914 -0.051 0.000 2.421 54 V HA 0.278 4.397 4.120 -0.002 0.000 0.271 54 V C 0.742 176.796 176.094 -0.067 0.000 1.031 54 V CA 0.187 62.452 62.300 -0.058 0.000 1.032 54 V CB 0.535 32.318 31.823 -0.067 0.000 1.009 54 V HN 1.112 nan 8.190 nan 0.000 0.477 55 T N 3.408 117.922 114.554 -0.066 0.000 2.940 55 T HA 0.633 4.982 4.350 -0.002 0.000 0.288 55 T C -0.115 174.549 174.700 -0.061 0.000 1.045 55 T CA -1.167 60.897 62.100 -0.061 0.000 1.018 55 T CB 1.379 70.216 68.868 -0.052 0.000 1.151 55 T HN 0.232 nan 8.240 nan 0.000 0.529 56 M N 2.729 122.289 119.600 -0.066 0.000 2.251 56 M HA 0.136 4.615 4.480 -0.002 0.000 0.343 56 M C 0.736 177.037 176.300 0.001 0.000 1.245 56 M CA 0.792 56.034 55.300 -0.095 0.000 1.061 56 M CB -0.838 31.678 32.600 -0.140 0.000 1.723 56 M HN 0.907 nan 8.290 nan 0.000 0.449 57 N N 0.132 118.842 118.700 0.017 0.000 2.850 57 N HA -0.141 4.598 4.740 -0.002 0.000 0.249 57 N C -0.718 174.895 175.510 0.172 0.000 1.060 57 N CA 0.608 53.725 53.050 0.111 0.000 0.825 57 N CB -0.853 37.733 38.487 0.166 0.000 1.132 57 N HN 0.590 nan 8.380 nan 0.000 0.564 58 S N 0.161 115.912 115.700 0.085 0.000 2.616 58 S HA 0.390 4.859 4.470 -0.002 0.000 0.277 58 S C 0.640 175.327 174.600 0.145 0.000 1.234 58 S CA -0.585 57.670 58.200 0.091 0.000 1.028 58 S CB 2.407 65.598 63.200 -0.015 0.000 0.988 58 S HN 0.256 nan 8.310 nan 0.000 0.522 59 R N 1.568 122.189 120.500 0.202 0.000 2.295 59 R HA 0.641 4.980 4.340 -0.002 0.000 0.324 59 R C -1.344 175.034 176.300 0.130 0.000 0.968 59 R CA -0.352 55.844 56.100 0.160 0.000 0.837 59 R CB 0.933 31.331 30.300 0.164 0.000 1.133 59 R HN 0.438 nan 8.270 nan 0.000 0.450 60 V N 4.188 124.186 119.914 0.140 0.000 2.789 60 V HA 0.449 4.568 4.120 -0.002 0.000 0.311 60 V C -1.295 174.945 176.094 0.243 0.000 1.073 60 V CA -0.893 61.504 62.300 0.161 0.000 0.921 60 V CB 2.003 33.903 31.823 0.129 0.000 1.009 60 V HN 0.819 nan 8.190 nan 0.000 0.426 61 K N 6.121 126.627 120.400 0.177 0.000 2.213 61 K HA 0.645 4.964 4.320 -0.002 0.000 0.270 61 K C -1.381 175.328 176.600 0.182 0.000 1.002 61 K CA -0.457 55.892 56.287 0.102 0.000 0.868 61 K CB 1.116 33.635 32.500 0.032 0.000 1.093 61 K HN 0.682 nan 8.250 nan 0.000 0.454 62 F N 0.732 120.686 119.950 0.006 0.000 2.626 62 F HA 0.557 5.083 4.527 -0.003 0.000 0.311 62 F C -1.187 174.616 175.800 0.007 0.000 1.088 62 F CA -1.280 56.721 58.000 0.003 0.000 0.949 62 F CB 1.247 40.246 39.000 -0.001 0.000 1.322 62 F HN 0.349 nan 8.300 nan 0.000 0.461 63 R N 1.969 122.548 120.500 0.131 0.000 2.589 63 R HA 0.355 4.694 4.340 -0.002 0.000 0.293 63 R C -1.209 175.184 176.300 0.154 0.000 0.963 63 R CA -0.822 55.306 56.100 0.045 0.000 0.905 63 R CB 1.326 31.648 30.300 0.037 0.000 1.144 63 R HN 0.857 nan 8.270 nan 0.000 0.459 64 N N 4.829 123.592 118.700 0.106 0.000 2.408 64 N HA 0.067 4.806 4.740 -0.002 0.000 0.257 64 N C 0.595 176.173 175.510 0.113 0.000 1.064 64 N CA -0.009 53.129 53.050 0.147 0.000 0.952 64 N CB 0.903 39.461 38.487 0.117 0.000 1.093 64 N HN 0.657 nan 8.380 nan 0.000 0.490 65 L N 1.985 123.292 121.223 0.140 0.000 2.610 65 L HA 0.025 4.364 4.340 -0.002 0.000 0.232 65 L C 1.478 178.407 176.870 0.099 0.000 1.149 65 L CA 0.237 55.154 54.840 0.129 0.000 0.872 65 L CB -0.040 42.125 42.059 0.178 0.000 0.992 65 L HN 0.439 nan 8.230 nan 0.000 0.447 66 S N -0.026 115.733 115.700 0.097 0.000 2.486 66 S HA -0.032 4.437 4.470 -0.002 0.000 0.220 66 S C 0.917 175.537 174.600 0.034 0.000 1.011 66 S CA 0.811 59.039 58.200 0.046 0.000 0.921 66 S CB 0.150 63.398 63.200 0.081 0.000 0.785 66 S HN 0.661 nan 8.310 nan 0.000 0.517 67 D N -1.717 118.709 120.400 0.042 0.000 2.497 67 D HA 0.258 4.897 4.640 -0.002 0.000 0.256 67 D C 1.035 177.346 176.300 0.019 0.000 1.273 67 D CA 0.586 54.601 54.000 0.026 0.000 0.812 67 D CB -0.464 40.351 40.800 0.025 0.000 1.190 67 D HN 0.218 nan 8.370 nan 0.000 0.524 68 G N 0.184 108.999 108.800 0.026 0.000 2.205 68 G HA2 -0.297 3.663 3.960 -0.002 0.000 0.261 68 G HA3 -0.297 3.663 3.960 -0.002 0.000 0.261 68 G C 0.013 174.911 174.900 -0.004 0.000 0.980 68 G CA 0.182 45.291 45.100 0.015 0.000 0.632 68 G HN 0.333 nan 8.290 nan 0.000 0.533 69 E N 0.325 120.520 120.200 -0.009 0.000 2.384 69 E HA 0.397 4.746 4.350 -0.002 0.000 0.266 69 E C 0.432 176.976 176.600 -0.094 0.000 1.012 69 E CA 0.006 56.381 56.400 -0.041 0.000 0.901 69 E CB 1.736 31.417 29.700 -0.033 0.000 0.967 69 E HN 0.238 nan 8.360 nan 0.000 0.435 70 V N 4.447 124.283 119.914 -0.129 0.000 2.547 70 V HA 0.498 4.617 4.120 -0.002 0.000 0.299 70 V C 0.352 176.263 176.094 -0.306 0.000 1.040 70 V CA -0.592 61.579 62.300 -0.215 0.000 0.913 70 V CB 1.644 33.385 31.823 -0.137 0.000 0.992 70 V HN 0.550 nan 8.190 nan 0.000 0.449 71 R N 2.102 122.269 120.500 -0.556 0.000 2.739 71 R HA 0.766 5.105 4.340 -0.002 0.000 0.271 71 R C -1.956 174.057 176.300 -0.479 0.000 1.010 71 R CA -0.794 54.994 56.100 -0.519 0.000 0.897 71 R CB 2.621 32.571 30.300 -0.584 0.000 1.236 71 R HN 0.451 nan 8.270 nan 0.000 0.466 72 V N 2.647 122.452 119.914 -0.180 0.000 2.487 72 V HA 0.607 4.726 4.120 -0.002 0.000 0.298 72 V C -0.371 175.773 176.094 0.083 0.000 1.028 72 V CA -0.759 61.531 62.300 -0.016 0.000 0.860 72 V CB 1.595 33.417 31.823 -0.003 0.000 0.991 72 V HN 0.572 nan 8.190 nan 0.000 0.427 73 R N 1.991 122.616 120.500 0.207 0.000 2.707 73 R HA 0.575 4.914 4.340 -0.002 0.000 0.272 73 R C -0.956 175.431 176.300 0.144 0.000 1.011 73 R CA -0.707 55.507 56.100 0.189 0.000 0.893 73 R CB 2.329 32.799 30.300 0.283 0.000 1.233 73 R HN 0.619 nan 8.270 nan 0.000 0.464 74 T N 2.149 116.759 114.554 0.094 0.000 2.767 74 T HA 0.298 4.647 4.350 -0.002 0.000 0.284 74 T C -0.235 174.491 174.700 0.044 0.000 0.973 74 T CA -0.539 61.606 62.100 0.077 0.000 0.996 74 T CB 0.943 69.850 68.868 0.066 0.000 0.927 74 T HN 0.210 nan 8.240 nan 0.000 0.456 75 L N 6.716 127.950 121.223 0.018 0.000 2.315 75 L HA 0.583 4.922 4.340 -0.002 0.000 0.283 75 L C -0.214 176.624 176.870 -0.053 0.000 1.089 75 L CA -0.016 54.800 54.840 -0.040 0.000 0.833 75 L CB -0.015 41.997 42.059 -0.079 0.000 1.170 75 L HN 0.525 nan 8.230 nan 0.000 0.442 76 V N 2.343 122.218 119.914 -0.064 0.000 3.102 76 V HA 0.563 4.682 4.120 -0.002 0.000 0.312 76 V C -0.606 175.430 176.094 -0.098 0.000 1.135 76 V CA -1.088 61.187 62.300 -0.042 0.000 1.022 76 V CB 1.344 33.194 31.823 0.045 0.000 1.056 76 V HN 0.562 nan 8.190 nan 0.000 0.436 77 Y N 2.102 122.420 120.300 0.030 0.000 2.336 77 Y HA 0.371 4.921 4.550 -0.001 0.000 0.331 77 Y C -1.052 174.872 175.900 0.042 0.000 1.211 77 Y CA -1.000 57.121 58.100 0.034 0.000 1.346 77 Y CB 0.864 39.348 38.460 0.039 0.000 1.271 77 Y HN 0.495 nan 8.280 nan 0.000 0.538 78 P HA -0.314 nan 4.420 nan 0.000 0.217 78 P C 0.997 178.375 177.300 0.130 0.000 1.148 78 P CA 2.283 65.474 63.100 0.152 0.000 0.834 78 P CB -0.036 31.780 31.700 0.192 0.000 0.783 79 A N 0.185 123.089 122.820 0.141 0.000 1.972 79 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 79 A C 2.247 179.880 177.584 0.081 0.000 1.169 79 A CA 1.681 53.773 52.037 0.091 0.000 0.635 79 A CB -1.061 17.980 19.000 0.069 0.000 0.810 79 A HN 0.221 nan 8.150 nan 0.000 0.446 80 K N -1.396 119.067 120.400 0.105 0.000 2.374 80 K HA 0.173 4.492 4.320 -0.002 0.000 0.196 80 K C 0.315 176.956 176.600 0.067 0.000 1.023 80 K CA -0.262 56.075 56.287 0.084 0.000 1.103 80 K CB 0.033 32.597 32.500 0.107 0.000 0.848 80 K HN 0.291 nan 8.250 nan 0.000 0.528 81 M N 2.198 121.838 119.600 0.067 0.000 2.264 81 M HA 0.026 4.505 4.480 -0.002 0.000 0.340 81 M C 0.304 176.629 176.300 0.042 0.000 1.420 81 M CA 0.595 55.925 55.300 0.051 0.000 1.254 81 M CB 0.395 33.025 32.600 0.049 0.000 1.575 81 M HN 0.146 nan 8.290 nan 0.000 0.452 82 T N -0.354 114.221 114.554 0.035 0.000 2.958 82 T HA 0.211 4.560 4.350 -0.002 0.000 0.256 82 T C -0.033 174.682 174.700 0.024 0.000 0.983 82 T CA -0.233 61.883 62.100 0.028 0.000 0.924 82 T CB 0.412 69.295 68.868 0.024 0.000 1.136 82 T HN 0.476 nan 8.240 nan 0.000 0.506 83 D N 1.546 121.961 120.400 0.025 0.000 2.476 83 D HA 0.358 4.997 4.640 -0.002 0.000 0.251 83 D C 1.138 177.454 176.300 0.027 0.000 1.291 83 D CA -0.176 53.838 54.000 0.023 0.000 0.939 83 D CB 1.860 42.671 40.800 0.019 0.000 1.221 83 D HN 0.088 nan 8.370 nan 0.000 0.567 84 S N 3.018 118.734 115.700 0.028 0.000 2.474 84 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 84 S C 1.246 175.868 174.600 0.036 0.000 0.997 84 S CA 0.433 58.653 58.200 0.033 0.000 0.949 84 S CB -0.088 63.130 63.200 0.030 0.000 0.766 84 S HN 0.432 nan 8.310 nan 0.000 0.517 85 N N 1.410 120.126 118.700 0.028 0.000 2.422 85 N HA 0.043 4.782 4.740 -0.002 0.000 0.181 85 N C 1.429 176.955 175.510 0.028 0.000 1.080 85 N CA 1.507 54.571 53.050 0.024 0.000 0.893 85 N CB 0.273 38.768 38.487 0.014 0.000 0.973 85 N HN 0.856 nan 8.380 nan 0.000 0.456 86 T N -4.206 110.368 114.554 0.033 0.000 2.993 86 T HA 0.255 4.604 4.350 -0.002 0.000 0.260 86 T C 0.547 175.276 174.700 0.050 0.000 0.939 86 T CA -0.214 61.908 62.100 0.036 0.000 0.886 86 T CB 0.848 69.729 68.868 0.023 0.000 1.209 86 T HN -0.092 nan 8.240 nan 0.000 0.518 87 Q N 0.467 120.296 119.800 0.048 0.000 2.399 87 Q HA 0.775 5.114 4.340 -0.002 0.000 0.276 87 Q C -2.017 174.012 176.000 0.049 0.000 1.098 87 Q CA -1.148 54.684 55.803 0.048 0.000 0.827 87 Q CB 2.829 31.590 28.738 0.038 0.000 1.386 87 Q HN 0.235 nan 8.270 nan 0.000 0.443 88 L N 0.389 121.632 121.223 0.034 0.000 2.438 88 L HA 0.444 4.783 4.340 -0.002 0.000 0.270 88 L C -0.963 175.895 176.870 -0.019 0.000 0.972 88 L CA -0.158 54.690 54.840 0.014 0.000 0.831 88 L CB 2.262 44.326 42.059 0.007 0.000 1.273 88 L HN 0.616 nan 8.230 nan 0.000 0.405 89 S N 2.852 118.541 115.700 -0.019 0.000 2.548 89 S HA 0.174 4.643 4.470 -0.002 0.000 0.277 89 S C 1.082 175.634 174.600 -0.080 0.000 1.315 89 S CA 0.122 58.300 58.200 -0.036 0.000 1.050 89 S CB 1.217 64.411 63.200 -0.009 0.000 0.918 89 S HN 0.723 nan 8.310 nan 0.000 0.497 90 V N 6.463 126.305 119.914 -0.121 0.000 2.913 90 V HA -0.041 4.078 4.120 -0.002 0.000 0.260 90 V C 1.508 177.521 176.094 -0.134 0.000 1.098 90 V CA 1.471 63.682 62.300 -0.148 0.000 1.121 90 V CB -0.443 31.244 31.823 -0.228 0.000 0.714 90 V HN 0.889 nan 8.190 nan 0.000 0.487 91 M N 0.158 119.674 119.600 -0.139 0.000 2.556 91 M HA 0.326 4.805 4.480 -0.002 0.000 0.245 91 M C 0.976 177.185 176.300 -0.151 0.000 1.128 91 M CA 0.488 55.665 55.300 -0.204 0.000 1.069 91 M CB -0.923 31.493 32.600 -0.306 0.000 1.469 91 M HN 0.407 nan 8.290 nan 0.000 0.494 92 A N 0.943 123.704 122.820 -0.099 0.000 2.322 92 A HA 0.418 4.737 4.320 -0.002 0.000 0.269 92 A C -1.518 176.011 177.584 -0.093 0.000 1.094 92 A CA -1.141 50.849 52.037 -0.078 0.000 0.807 92 A CB -0.009 18.964 19.000 -0.045 0.000 1.047 92 A HN 0.111 nan 8.150 nan 0.000 0.487 93 P HA -0.176 nan 4.420 nan 0.000 0.216 93 P C 1.495 178.753 177.300 -0.071 0.000 1.157 93 P CA 1.464 64.493 63.100 -0.118 0.000 0.880 93 P CB 0.034 31.662 31.700 -0.120 0.000 0.791 94 V N -0.452 119.422 119.914 -0.067 0.000 2.427 94 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 94 V C 2.544 178.541 176.094 -0.163 0.000 1.051 94 V CA 2.437 64.674 62.300 -0.105 0.000 1.048 94 V CB -1.860 29.909 31.823 -0.090 0.000 0.666 94 V HN 0.199 nan 8.190 nan 0.000 0.456 95 G N -0.333 108.390 108.800 -0.128 0.000 2.402 95 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 95 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 95 G C 1.754 176.597 174.900 -0.095 0.000 1.162 95 G CA 0.961 45.980 45.100 -0.136 0.000 0.777 95 G HN 0.595 nan 8.290 nan 0.000 0.539 96 A N 1.026 123.826 122.820 -0.034 0.000 1.930 96 A HA 0.338 4.657 4.320 -0.002 0.000 0.217 96 A C 2.762 180.467 177.584 0.203 0.000 1.175 96 A CA 2.062 54.142 52.037 0.073 0.000 0.627 96 A CB -0.612 18.442 19.000 0.090 0.000 0.815 96 A HN 0.708 nan 8.150 nan 0.000 0.443 97 A N -0.278 122.665 122.820 0.205 0.000 1.898 97 A HA 0.033 4.352 4.320 -0.002 0.000 0.216 97 A C 2.125 179.666 177.584 -0.071 0.000 1.181 97 A CA 1.359 53.505 52.037 0.181 0.000 0.620 97 A CB -0.506 18.597 19.000 0.171 0.000 0.819 97 A HN 0.458 nan 8.150 nan 0.000 0.442 98 L N -0.788 120.353 121.223 -0.136 0.000 2.109 98 L HA 0.012 4.351 4.340 -0.002 0.000 0.207 98 L C 1.045 177.828 176.870 -0.146 0.000 1.086 98 L CA -0.153 54.574 54.840 -0.190 0.000 0.760 98 L CB -0.586 41.293 42.059 -0.300 0.000 0.910 98 L HN 0.419 nan 8.230 nan 0.000 0.437 99 L N 1.215 122.364 121.223 -0.123 0.000 2.601 99 L HA 0.111 4.450 4.340 -0.002 0.000 0.277 99 L C 1.149 177.950 176.870 -0.116 0.000 1.219 99 L CA 1.309 56.083 54.840 -0.110 0.000 0.915 99 L CB 0.278 42.282 42.059 -0.093 0.000 1.160 99 L HN 0.356 nan 8.230 nan 0.000 0.494 100 G N 3.402 112.141 108.800 -0.100 0.000 2.205 100 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.261 100 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.261 100 G C 0.320 175.160 174.900 -0.100 0.000 0.980 100 G CA 0.343 45.385 45.100 -0.097 0.000 0.632 100 G HN 0.644 nan 8.290 nan 0.000 0.533 101 L N 0.175 121.334 121.223 -0.107 0.000 2.456 101 L HA 0.591 4.930 4.340 -0.002 0.000 0.257 101 L C 1.228 178.060 176.870 -0.064 0.000 1.162 101 L CA -0.756 54.026 54.840 -0.096 0.000 0.808 101 L CB 0.564 42.559 42.059 -0.105 0.000 1.136 101 L HN 0.156 nan 8.230 nan 0.000 0.466 102 R N 0.181 120.651 120.500 -0.050 0.000 2.668 102 R HA 0.463 4.802 4.340 -0.002 0.000 0.279 102 R C -0.952 175.338 176.300 -0.017 0.000 0.976 102 R CA -1.047 55.036 56.100 -0.029 0.000 0.978 102 R CB 1.591 31.877 30.300 -0.023 0.000 1.133 102 R HN 0.242 nan 8.270 nan 0.000 0.484 103 V N 1.915 121.828 119.914 -0.003 0.000 2.617 103 V HA 0.062 4.181 4.120 -0.002 0.000 0.304 103 V C 1.434 177.533 176.094 0.007 0.000 1.040 103 V CA 2.121 64.427 62.300 0.009 0.000 1.149 103 V CB 0.666 32.499 31.823 0.017 0.000 0.914 103 V HN 1.161 nan 8.190 nan 0.000 0.487 104 G N 3.709 112.517 108.800 0.012 0.000 2.254 104 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.225 104 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.225 104 G C -0.031 174.872 174.900 0.005 0.000 1.003 104 G CA 0.039 45.146 45.100 0.011 0.000 0.622 104 G HN 0.662 nan 8.290 nan 0.000 0.507 105 D N 1.021 121.417 120.400 -0.007 0.000 2.339 105 D HA 0.647 5.286 4.640 -0.002 0.000 0.245 105 D C 0.303 176.587 176.300 -0.027 0.000 1.115 105 D CA 0.475 54.463 54.000 -0.021 0.000 0.917 105 D CB 1.489 42.262 40.800 -0.044 0.000 1.192 105 D HN 0.175 nan 8.370 nan 0.000 0.428 106 S N 0.083 115.761 115.700 -0.037 0.000 2.600 106 S HA 0.730 5.200 4.470 -0.002 0.000 0.300 106 S C -0.413 174.098 174.600 -0.148 0.000 1.087 106 S CA -0.743 57.410 58.200 -0.079 0.000 0.965 106 S CB 1.679 64.863 63.200 -0.026 0.000 1.089 106 S HN 0.427 nan 8.310 nan 0.000 0.496 107 I N 1.512 121.911 120.570 -0.284 0.000 2.722 107 I HA 0.441 4.610 4.170 -0.002 0.000 0.295 107 I C -1.657 174.190 176.117 -0.450 0.000 1.161 107 I CA -0.479 60.661 61.300 -0.267 0.000 1.032 107 I CB 1.443 39.325 38.000 -0.197 0.000 1.244 107 I HN 0.674 nan 8.210 nan 0.000 0.421 108 H N 6.590 125.683 119.070 0.039 0.000 2.569 108 H HA 0.162 4.717 4.556 -0.003 0.000 0.247 108 H C -1.689 173.682 175.328 0.071 0.000 1.346 108 H CA -0.352 55.735 56.048 0.065 0.000 1.502 108 H CB 0.783 30.666 29.762 0.201 0.000 1.512 108 H HN 0.523 nan 8.280 nan 0.000 0.502 109 W N 3.894 125.094 121.300 -0.167 0.000 2.283 109 W HA 0.301 4.962 4.660 0.001 0.000 0.317 109 W C -0.340 176.099 176.519 -0.133 0.000 1.042 109 W CA -0.875 56.398 57.345 -0.120 0.000 1.348 109 W CB 0.432 29.816 29.460 -0.127 0.000 1.216 109 W HN 0.401 nan 8.180 nan 0.000 0.404 110 E N 5.660 125.939 120.200 0.132 0.000 2.151 110 E HA 0.490 4.839 4.350 -0.002 0.000 0.275 110 E C -0.849 175.698 176.600 -0.089 0.000 0.936 110 E CA -0.771 55.622 56.400 -0.012 0.000 0.777 110 E CB 2.020 31.758 29.700 0.063 0.000 1.108 110 E HN 0.289 nan 8.360 nan 0.000 0.401 111 L N 4.028 125.134 121.223 -0.195 0.000 2.381 111 L HA 0.487 4.826 4.340 -0.002 0.000 0.268 111 L C -2.202 174.595 176.870 -0.123 0.000 0.997 111 L CA -2.356 52.360 54.840 -0.206 0.000 0.818 111 L CB 1.873 43.700 42.059 -0.387 0.000 1.310 111 L HN 0.368 nan 8.230 nan 0.000 0.416 112 P HA 0.135 nan 4.420 nan 0.000 0.269 112 P C 0.530 177.791 177.300 -0.065 0.000 1.209 112 P CA 0.338 63.406 63.100 -0.053 0.000 0.776 112 P CB 1.119 32.800 31.700 -0.033 0.000 0.876 113 G N 0.747 109.518 108.800 -0.048 0.000 2.148 113 G HA2 0.045 4.004 3.960 -0.002 0.000 0.203 113 G HA3 0.045 4.004 3.960 -0.002 0.000 0.203 113 G C 0.658 175.527 174.900 -0.051 0.000 0.993 113 G CA 0.152 45.223 45.100 -0.048 0.000 0.661 113 G HN 1.068 nan 8.290 nan 0.000 0.518 114 G N -2.211 106.560 108.800 -0.048 0.000 2.132 114 G HA2 0.076 4.035 3.960 -0.002 0.000 0.228 114 G HA3 0.076 4.035 3.960 -0.002 0.000 0.228 114 G C 0.181 175.045 174.900 -0.059 0.000 1.000 114 G CA 0.511 45.586 45.100 -0.041 0.000 0.693 114 G HN 1.632 nan 8.290 nan 0.000 0.515 115 V N 0.157 120.012 119.914 -0.098 0.000 2.495 115 V HA 0.907 5.026 4.120 -0.002 0.000 0.298 115 V C 0.335 176.338 176.094 -0.152 0.000 1.031 115 V CA -0.032 62.184 62.300 -0.139 0.000 0.871 115 V CB 1.652 33.344 31.823 -0.217 0.000 0.988 115 V HN 1.587 nan 8.190 nan 0.000 0.432 116 A N 3.272 126.021 122.820 -0.118 0.000 2.491 116 A HA 0.826 5.145 4.320 -0.002 0.000 0.293 116 A C -0.392 177.105 177.584 -0.145 0.000 1.047 116 A CA -0.369 51.595 52.037 -0.122 0.000 0.735 116 A CB 1.909 20.911 19.000 0.003 0.000 1.281 116 A HN 0.934 nan 8.150 nan 0.000 0.398 117 T N -0.262 114.139 114.554 -0.254 0.000 2.861 117 T HA 0.776 5.125 4.350 -0.002 0.000 0.287 117 T C -1.009 173.432 174.700 -0.432 0.000 1.003 117 T CA -0.615 61.367 62.100 -0.197 0.000 0.977 117 T CB 1.301 70.141 68.868 -0.047 0.000 0.996 117 T HN 0.611 nan 8.240 nan 0.000 0.448 118 H N 3.164 122.271 119.070 0.061 0.000 2.991 118 H HA 0.535 5.090 4.556 -0.002 0.000 0.304 118 H C -0.833 174.481 175.328 -0.023 0.000 1.040 118 H CA -0.511 55.536 56.048 -0.002 0.000 1.410 118 H CB 1.171 31.017 29.762 0.139 0.000 1.529 118 H HN 0.523 nan 8.280 nan 0.000 0.509 119 L N 1.232 122.434 121.223 -0.035 0.000 2.359 119 L HA 0.489 4.828 4.340 -0.002 0.000 0.256 119 L C -0.137 176.726 176.870 -0.011 0.000 1.026 119 L CA -0.804 54.056 54.840 0.035 0.000 0.828 119 L CB 3.224 45.301 42.059 0.030 0.000 1.406 119 L HN 0.415 nan 8.230 nan 0.000 0.413 120 E N 0.646 120.889 120.200 0.071 0.000 2.246 120 E HA 0.445 4.794 4.350 -0.002 0.000 0.266 120 E C -1.728 174.932 176.600 0.100 0.000 0.880 120 E CA -0.670 55.760 56.400 0.051 0.000 0.762 120 E CB 2.601 32.334 29.700 0.054 0.000 1.180 120 E HN 0.341 nan 8.360 nan 0.000 0.416 121 V N 6.758 126.708 119.914 0.061 0.000 2.427 121 V HA 0.084 4.203 4.120 -0.002 0.000 0.268 121 V C 1.167 177.304 176.094 0.071 0.000 1.046 121 V CA 0.146 62.495 62.300 0.081 0.000 0.970 121 V CB 0.748 32.587 31.823 0.028 0.000 1.001 121 V HN 0.786 nan 8.190 nan 0.000 0.476 122 L N 3.215 124.491 121.223 0.090 0.000 2.221 122 L HA 0.362 4.701 4.340 -0.002 0.000 0.202 122 L C 0.751 177.650 176.870 0.047 0.000 1.074 122 L CA 0.817 55.691 54.840 0.056 0.000 0.795 122 L CB 0.171 42.255 42.059 0.043 0.000 0.960 122 L HN 0.596 nan 8.230 nan 0.000 0.458 123 E N -0.123 120.113 120.200 0.059 0.000 2.372 123 E HA 0.377 4.726 4.350 -0.002 0.000 0.279 123 E C -1.442 175.193 176.600 0.059 0.000 0.946 123 E CA -0.442 55.988 56.400 0.050 0.000 0.769 123 E CB 3.000 32.725 29.700 0.042 0.000 1.230 123 E HN -0.046 nan 8.360 nan 0.000 0.442 124 L N 3.383 124.633 121.223 0.045 0.000 2.297 124 L HA 0.258 4.597 4.340 -0.002 0.000 0.277 124 L C 0.857 177.757 176.870 0.050 0.000 1.040 124 L CA 0.052 54.916 54.840 0.039 0.000 0.867 124 L CB 0.442 42.507 42.059 0.011 0.000 1.244 124 L HN 0.679 nan 8.230 nan 0.000 0.433 125 E N 3.369 123.617 120.200 0.079 0.000 2.152 125 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 125 E C -0.682 176.015 176.600 0.162 0.000 0.983 125 E CA 0.916 57.375 56.400 0.099 0.000 0.818 125 E CB 0.413 30.171 29.700 0.097 0.000 0.758 125 E HN 0.439 nan 8.360 nan 0.000 0.467 126 Y N 0.306 120.610 120.300 0.007 0.000 2.442 126 Y HA 0.230 4.780 4.550 -0.001 0.000 0.330 126 Y C -1.703 174.190 175.900 -0.012 0.000 1.100 126 Y CA -0.824 57.273 58.100 -0.004 0.000 1.034 126 Y CB 1.511 39.971 38.460 -0.001 0.000 1.285 126 Y HN -0.277 nan 8.280 nan 0.000 0.440 127 Q N 9.010 128.333 119.800 -0.795 0.000 2.290 127 Q HA 0.370 4.709 4.340 -0.002 0.000 0.269 127 Q C -2.350 173.108 176.000 -0.903 0.000 1.016 127 Q CA -2.381 53.028 55.803 -0.657 0.000 0.754 127 Q CB 2.710 31.242 28.738 -0.343 0.000 1.247 127 Q HN 0.479 nan 8.270 nan 0.000 0.451 128 P HA -0.217 nan 4.420 nan 0.000 0.215 128 P C 0.288 177.468 177.300 -0.199 0.000 1.157 128 P CA 1.432 64.305 63.100 -0.379 0.000 0.874 128 P CB 0.532 32.195 31.700 -0.061 0.000 0.790 129 E N 0.455 120.584 120.200 -0.120 0.000 2.058 129 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 129 E C 2.343 178.894 176.600 -0.081 0.000 0.997 129 E CA 1.814 58.236 56.400 0.037 0.000 0.801 129 E CB -1.252 28.456 29.700 0.014 0.000 0.746 129 E HN 0.231 nan 8.360 nan 0.000 0.450 130 A N 0.589 123.209 122.820 -0.334 0.000 2.019 130 A HA -0.011 4.308 4.320 -0.002 0.000 0.219 130 A C 2.188 179.626 177.584 -0.243 0.000 1.164 130 A CA 1.580 53.307 52.037 -0.518 0.000 0.644 130 A CB -0.482 18.122 19.000 -0.660 0.000 0.805 130 A HN 0.258 nan 8.150 nan 0.000 0.449 131 A N -2.023 120.665 122.820 -0.220 0.000 2.251 131 A HA 0.427 4.746 4.320 -0.002 0.000 0.209 131 A C 1.769 179.260 177.584 -0.154 0.000 1.187 131 A CA 1.130 53.100 52.037 -0.112 0.000 0.823 131 A CB -0.779 18.223 19.000 0.002 0.000 0.846 131 A HN 1.807 nan 8.150 nan 0.000 0.486 132 G N -0.322 108.307 108.800 -0.285 0.000 2.176 132 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.253 132 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.253 132 G C -0.149 174.377 174.900 -0.622 0.000 0.979 132 G CA 0.227 44.953 45.100 -0.623 0.000 0.641 132 G HN 0.489 nan 8.290 nan 0.000 0.530 133 D N 0.503 120.742 120.400 -0.268 0.000 2.801 133 D HA 0.215 4.854 4.640 -0.002 0.000 0.232 133 D C 1.126 177.435 176.300 0.014 0.000 1.128 133 D CA -0.280 53.664 54.000 -0.093 0.000 1.003 133 D CB -0.500 40.331 40.800 0.051 0.000 1.110 133 D HN 0.615 nan 8.370 nan 0.000 0.477 134 Y N 0.516 120.820 120.300 0.007 0.000 2.651 134 Y HA -0.125 4.424 4.550 -0.002 0.000 0.293 134 Y C 1.710 177.620 175.900 0.015 0.000 1.151 134 Y CA -0.431 57.671 58.100 0.004 0.000 1.362 134 Y CB 0.257 38.719 38.460 0.004 0.000 0.973 134 Y HN 0.185 nan 8.280 nan 0.000 0.561 135 L N 1.031 122.344 121.223 0.151 0.000 3.746 135 L HA -0.263 4.076 4.340 -0.002 0.000 0.542 135 L C -1.414 175.514 176.870 0.097 0.000 1.268 135 L CA 1.002 55.904 54.840 0.102 0.000 0.818 135 L CB -1.529 40.590 42.059 0.100 0.000 1.472 135 L HN 0.313 nan 8.230 nan 0.000 0.843 136 L N 0.000 121.284 121.223 0.101 0.000 2.949 136 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 136 L CA 0.000 54.890 54.840 0.084 0.000 0.813 136 L CB 0.000 42.126 42.059 0.111 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502