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 1emy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWELV LKTWGKVEAD IPGHGETVFV RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEGEMKASED LKKQGVTVLT ALGGILKKKG HHEAEIQPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLQSKHP AEFGADAQGA MKKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.867 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 L N 1.187 122.341 121.223 -0.115 0.000 2.322 2 L HA 0.684 5.027 4.340 0.004 0.000 0.269 2 L C 1.158 177.964 176.870 -0.106 0.000 1.012 2 L CA -0.546 54.092 54.840 -0.336 0.000 0.815 2 L CB 1.821 43.234 42.059 -1.077 0.000 1.295 2 L HN 0.825 nan 8.230 nan 0.000 0.438 3 S N -0.784 114.862 115.700 -0.090 0.000 2.600 3 S HA 0.128 4.600 4.470 0.004 0.000 0.265 3 S C 0.575 175.250 174.600 0.125 0.000 1.325 3 S CA -0.494 57.723 58.200 0.028 0.000 1.002 3 S CB 0.586 63.786 63.200 0.000 0.000 0.921 3 S HN 0.605 nan 8.310 nan 0.000 0.554 4 D N 1.859 122.365 120.400 0.177 0.000 2.182 4 D HA -0.029 4.613 4.640 0.004 0.000 0.201 4 D C 2.046 178.442 176.300 0.161 0.000 0.986 4 D CA 1.653 55.781 54.000 0.214 0.000 0.847 4 D CB -0.951 39.927 40.800 0.130 0.000 0.942 4 D HN 0.789 nan 8.370 nan 0.000 0.467 5 G N 0.735 109.585 108.800 0.082 0.000 2.402 5 G HA2 -0.244 3.719 3.960 0.004 0.000 0.216 5 G HA3 -0.244 3.719 3.960 0.004 0.000 0.216 5 G C 1.556 176.475 174.900 0.031 0.000 1.162 5 G CA 0.456 45.585 45.100 0.049 0.000 0.777 5 G HN 0.291 nan 8.290 nan 0.000 0.539 6 E N -0.391 119.794 120.200 -0.024 0.000 2.072 6 E HA -0.120 4.233 4.350 0.004 0.000 0.191 6 E C 2.184 178.735 176.600 -0.082 0.000 0.985 6 E CA 0.715 57.046 56.400 -0.116 0.000 0.801 6 E CB -0.204 29.345 29.700 -0.250 0.000 0.750 6 E HN 0.705 nan 8.360 nan 0.000 0.452 7 W N 1.506 122.804 121.300 -0.004 0.000 2.374 7 W HA -0.133 4.530 4.660 0.004 0.000 0.288 7 W C 2.299 178.820 176.519 0.005 0.000 1.218 7 W CA 0.606 57.946 57.345 -0.007 0.000 1.245 7 W CB 0.067 29.515 29.460 -0.020 0.000 1.126 7 W HN 0.148 nan 8.180 nan 0.000 0.545 8 E N 0.550 120.888 120.200 0.231 0.000 2.077 8 E HA -0.231 4.121 4.350 0.004 0.000 0.193 8 E C 2.074 178.746 176.600 0.119 0.000 0.989 8 E CA 1.284 57.772 56.400 0.146 0.000 0.800 8 E CB -0.379 29.381 29.700 0.100 0.000 0.746 8 E HN 0.281 nan 8.360 nan 0.000 0.452 9 L N 0.071 121.348 121.223 0.091 0.000 2.046 9 L HA -0.191 4.151 4.340 0.004 0.000 0.208 9 L C 2.477 179.416 176.870 0.115 0.000 1.077 9 L CA 0.706 55.592 54.840 0.076 0.000 0.747 9 L CB -0.243 41.836 42.059 0.033 0.000 0.896 9 L HN 0.102 nan 8.230 nan 0.000 0.432 10 V N 0.042 120.032 119.914 0.126 0.000 2.343 10 V HA -0.283 3.839 4.120 0.004 0.000 0.247 10 V C 2.320 178.543 176.094 0.215 0.000 1.051 10 V CA 1.621 64.022 62.300 0.167 0.000 1.036 10 V CB -0.331 31.591 31.823 0.165 0.000 0.654 10 V HN 0.349 nan 8.190 nan 0.000 0.451 11 L N -0.711 120.637 121.223 0.207 0.000 2.093 11 L HA -0.156 4.186 4.340 0.004 0.000 0.208 11 L C 2.546 179.521 176.870 0.174 0.000 1.085 11 L CA 1.560 56.515 54.840 0.191 0.000 0.755 11 L CB -0.624 41.519 42.059 0.140 0.000 0.904 11 L HN 0.261 nan 8.230 nan 0.000 0.435 12 K N -0.411 120.067 120.400 0.130 0.000 2.057 12 K HA -0.118 4.205 4.320 0.004 0.000 0.207 12 K C 2.112 178.755 176.600 0.071 0.000 1.049 12 K CA 1.734 58.072 56.287 0.086 0.000 0.931 12 K CB -0.238 32.303 32.500 0.068 0.000 0.714 12 K HN 0.236 nan 8.250 nan 0.000 0.440 13 T N 0.478 115.099 114.554 0.112 0.000 2.684 13 T HA -0.201 4.151 4.350 0.004 0.000 0.267 13 T C 1.207 175.920 174.700 0.023 0.000 1.036 13 T CA 1.022 63.171 62.100 0.081 0.000 1.148 13 T CB -0.260 68.723 68.868 0.193 0.000 0.863 13 T HN 0.441 nan 8.240 nan 0.000 0.436 14 W N 1.771 123.032 121.300 -0.066 0.000 2.374 14 W HA -0.127 4.535 4.660 0.003 0.000 0.288 14 W C 2.374 178.820 176.519 -0.121 0.000 1.218 14 W CA 1.005 58.291 57.345 -0.098 0.000 1.245 14 W CB -0.652 28.780 29.460 -0.047 0.000 1.126 14 W HN 0.386 nan 8.180 nan 0.000 0.545 15 G N 1.064 109.868 108.800 0.007 0.000 2.503 15 G HA2 -0.347 3.616 3.960 0.004 0.000 0.221 15 G HA3 -0.347 3.616 3.960 0.004 0.000 0.221 15 G C 1.569 176.346 174.900 -0.205 0.000 1.131 15 G CA 1.310 46.368 45.100 -0.069 0.000 0.756 15 G HN 0.287 nan 8.290 nan 0.000 0.572 16 K N -0.210 120.018 120.400 -0.288 0.000 2.097 16 K HA 0.055 4.377 4.320 0.004 0.000 0.205 16 K C 2.567 178.862 176.600 -0.508 0.000 1.050 16 K CA 0.879 56.931 56.287 -0.393 0.000 0.938 16 K CB -0.216 31.874 32.500 -0.684 0.000 0.718 16 K HN 0.227 nan 8.250 nan 0.000 0.442 17 V N 2.037 121.477 119.914 -0.790 0.000 2.343 17 V HA -0.224 3.899 4.120 0.004 0.000 0.247 17 V C 1.880 177.469 176.094 -0.842 0.000 1.051 17 V CA 1.760 63.307 62.300 -1.256 0.000 1.036 17 V CB -0.417 30.462 31.823 -1.573 0.000 0.654 17 V HN 0.325 nan 8.190 nan 0.000 0.451 18 E N 0.195 120.015 120.200 -0.635 0.000 2.268 18 E HA -0.132 4.221 4.350 0.004 0.000 0.195 18 E C 2.201 178.694 176.600 -0.179 0.000 0.995 18 E CA 0.993 57.193 56.400 -0.332 0.000 0.836 18 E CB -0.243 29.349 29.700 -0.179 0.000 0.763 18 E HN 0.619 nan 8.360 nan 0.000 0.491 19 A N 1.149 123.871 122.820 -0.163 0.000 2.121 19 A HA -0.122 4.200 4.320 0.004 0.000 0.218 19 A C 0.895 178.471 177.584 -0.013 0.000 1.154 19 A CA 1.020 53.020 52.037 -0.062 0.000 0.679 19 A CB 0.288 19.268 19.000 -0.033 0.000 0.795 19 A HN 0.098 nan 8.150 nan 0.000 0.458 20 D N -1.589 118.813 120.400 0.004 0.000 2.668 20 D HA 0.313 4.955 4.640 0.004 0.000 0.247 20 D C 0.441 176.802 176.300 0.101 0.000 1.268 20 D CA -0.410 53.638 54.000 0.080 0.000 0.842 20 D CB -0.309 40.567 40.800 0.126 0.000 1.399 20 D HN 0.117 nan 8.370 nan 0.000 0.530 21 I N 1.830 122.394 120.570 -0.009 0.000 2.202 21 I HA -0.049 4.123 4.170 0.004 0.000 0.242 21 I C -0.696 175.439 176.117 0.031 0.000 1.091 21 I CA 0.710 61.991 61.300 -0.033 0.000 1.368 21 I CB -0.613 37.361 38.000 -0.044 0.000 1.058 21 I HN 0.298 nan 8.210 nan 0.000 0.410 22 P HA -0.129 nan 4.420 nan 0.000 0.215 22 P C 1.618 178.930 177.300 0.019 0.000 1.153 22 P CA 1.745 64.861 63.100 0.027 0.000 0.853 22 P CB -0.271 31.438 31.700 0.016 0.000 0.788 23 G N -0.887 107.921 108.800 0.014 0.000 2.404 23 G HA2 -0.240 3.722 3.960 0.004 0.000 0.215 23 G HA3 -0.240 3.722 3.960 0.004 0.000 0.215 23 G C 1.193 176.048 174.900 -0.076 0.000 1.174 23 G CA 0.812 45.882 45.100 -0.050 0.000 0.780 23 G HN 0.298 nan 8.290 nan 0.000 0.537 24 H N 0.143 119.163 119.070 -0.083 0.000 2.357 24 H HA 0.065 4.624 4.556 0.004 0.000 0.301 24 H C 2.823 178.105 175.328 -0.076 0.000 1.082 24 H CA 1.254 57.241 56.048 -0.102 0.000 1.342 24 H CB -0.357 29.314 29.762 -0.153 0.000 1.389 24 H HN 0.351 nan 8.280 nan 0.000 0.511 25 G N 0.300 109.149 108.800 0.081 0.000 2.418 25 G HA2 -0.314 3.648 3.960 0.004 0.000 0.217 25 G HA3 -0.314 3.648 3.960 0.004 0.000 0.217 25 G C 1.713 176.676 174.900 0.104 0.000 1.158 25 G CA 1.066 46.220 45.100 0.090 0.000 0.771 25 G HN 0.338 nan 8.290 nan 0.000 0.545 26 E N 0.708 120.932 120.200 0.040 0.000 2.051 26 E HA -0.091 4.261 4.350 0.004 0.000 0.192 26 E C 2.633 179.215 176.600 -0.029 0.000 0.991 26 E CA 1.773 58.170 56.400 -0.005 0.000 0.799 26 E CB -0.841 28.836 29.700 -0.038 0.000 0.748 26 E HN 0.302 nan 8.360 nan 0.000 0.449 27 T N 0.003 114.525 114.554 -0.052 0.000 2.788 27 T HA -0.092 4.260 4.350 0.004 0.000 0.268 27 T C 1.905 176.556 174.700 -0.081 0.000 1.044 27 T CA 1.254 63.312 62.100 -0.070 0.000 1.139 27 T CB -0.294 68.517 68.868 -0.094 0.000 0.867 27 T HN 0.004 nan 8.240 nan 0.000 0.454 28 V N 0.573 120.428 119.914 -0.099 0.000 2.343 28 V HA -0.105 4.017 4.120 0.004 0.000 0.247 28 V C 2.062 177.941 176.094 -0.358 0.000 1.051 28 V CA 1.580 63.760 62.300 -0.199 0.000 1.036 28 V CB -0.661 31.016 31.823 -0.244 0.000 0.654 28 V HN 0.393 nan 8.190 nan 0.000 0.451 29 F N -0.331 119.428 119.950 -0.318 0.000 2.163 29 F HA -0.107 4.422 4.527 0.003 0.000 0.297 29 F C 2.286 177.714 175.800 -0.620 0.000 1.094 29 F CA 1.430 59.047 58.000 -0.640 0.000 1.290 29 F CB -0.661 37.885 39.000 -0.757 0.000 1.017 29 F HN -0.081 nan 8.300 nan 0.000 0.483 30 V N 0.060 119.874 119.914 -0.167 0.000 2.287 30 V HA -0.313 3.809 4.120 0.004 0.000 0.248 30 V C 2.393 178.420 176.094 -0.112 0.000 1.053 30 V CA 1.932 64.174 62.300 -0.097 0.000 1.027 30 V CB -0.628 31.154 31.823 -0.067 0.000 0.646 30 V HN 0.228 nan 8.190 nan 0.000 0.447 31 R N -0.667 119.745 120.500 -0.147 0.000 2.081 31 R HA -0.163 4.179 4.340 0.004 0.000 0.235 31 R C 2.248 178.458 176.300 -0.151 0.000 1.131 31 R CA 1.633 57.627 56.100 -0.177 0.000 0.960 31 R CB -0.568 29.605 30.300 -0.211 0.000 0.856 31 R HN 0.389 nan 8.270 nan 0.000 0.436 32 L N -0.110 121.002 121.223 -0.185 0.000 2.017 32 L HA -0.142 4.200 4.340 0.004 0.000 0.208 32 L C 1.766 178.675 176.870 0.064 0.000 1.073 32 L CA 1.799 56.578 54.840 -0.102 0.000 0.745 32 L CB -0.350 41.520 42.059 -0.315 0.000 0.894 32 L HN 0.024 nan 8.230 nan 0.000 0.432 33 F N -0.420 119.525 119.950 -0.007 0.000 2.293 33 F HA -0.058 4.471 4.527 0.004 0.000 0.297 33 F C 2.666 178.429 175.800 -0.061 0.000 1.089 33 F CA 1.261 59.253 58.000 -0.012 0.000 1.377 33 F CB -1.780 37.207 39.000 -0.022 0.000 1.051 33 F HN 0.319 nan 8.300 nan 0.000 0.511 34 T N -2.901 111.705 114.554 0.087 0.000 2.896 34 T HA 0.058 4.411 4.350 0.004 0.000 0.263 34 T C 2.379 177.005 174.700 -0.123 0.000 1.050 34 T CA 1.069 63.154 62.100 -0.025 0.000 1.140 34 T CB -0.995 67.845 68.868 -0.047 0.000 0.877 34 T HN 0.211 nan 8.240 nan 0.000 0.457 35 G N 0.808 109.490 108.800 -0.197 0.000 2.402 35 G HA2 -0.046 3.916 3.960 0.004 0.000 0.216 35 G HA3 -0.046 3.916 3.960 0.004 0.000 0.216 35 G C 0.716 175.186 174.900 -0.717 0.000 1.162 35 G CA 0.302 45.130 45.100 -0.452 0.000 0.777 35 G HN 0.703 nan 8.290 nan 0.000 0.539 36 H N -0.341 118.615 119.070 -0.191 0.000 2.538 36 H HA 0.208 4.766 4.556 0.004 0.000 0.239 36 H C -2.052 173.224 175.328 -0.086 0.000 1.401 36 H CA -1.311 54.589 56.048 -0.246 0.000 1.499 36 H CB 1.823 31.274 29.762 -0.518 0.000 1.624 36 H HN 0.136 nan 8.280 nan 0.000 0.524 37 P HA -0.215 nan 4.420 nan 0.000 0.218 37 P C 1.747 179.072 177.300 0.042 0.000 1.146 37 P CA 1.185 64.304 63.100 0.031 0.000 0.813 37 P CB 0.425 32.122 31.700 -0.005 0.000 0.778 38 E N -0.262 119.971 120.200 0.055 0.000 2.204 38 E HA -0.189 4.164 4.350 0.004 0.000 0.195 38 E C 1.585 178.229 176.600 0.074 0.000 0.990 38 E CA 2.066 58.521 56.400 0.092 0.000 0.821 38 E CB -1.869 27.930 29.700 0.166 0.000 0.750 38 E HN 0.348 nan 8.360 nan 0.000 0.477 39 T N -0.038 114.505 114.554 -0.019 0.000 2.833 39 T HA -0.135 4.218 4.350 0.004 0.000 0.269 39 T C 1.971 176.869 174.700 0.329 0.000 1.054 39 T CA 1.052 63.176 62.100 0.041 0.000 1.135 39 T CB -0.421 68.502 68.868 0.092 0.000 0.869 39 T HN 0.105 nan 8.240 nan 0.000 0.466 40 L N 1.607 122.898 121.223 0.113 0.000 2.127 40 L HA 0.001 4.343 4.340 0.004 0.000 0.211 40 L C 2.394 179.291 176.870 0.044 0.000 1.089 40 L CA 1.687 56.389 54.840 -0.231 0.000 0.757 40 L CB -0.830 40.925 42.059 -0.507 0.000 0.899 40 L HN 0.222 nan 8.230 nan 0.000 0.434 41 E N -0.358 119.900 120.200 0.097 0.000 2.338 41 E HA -0.160 4.192 4.350 0.004 0.000 0.197 41 E C 1.735 178.417 176.600 0.135 0.000 1.007 41 E CA 0.475 56.940 56.400 0.108 0.000 0.849 41 E CB -0.092 29.675 29.700 0.112 0.000 0.774 41 E HN 0.485 nan 8.360 nan 0.000 0.506 42 K N 0.030 120.546 120.400 0.192 0.000 2.432 42 K HA 0.039 4.361 4.320 0.004 0.000 0.196 42 K C 0.222 176.759 176.600 -0.105 0.000 1.038 42 K CA 0.205 56.529 56.287 0.062 0.000 0.986 42 K CB -0.004 32.545 32.500 0.082 0.000 0.782 42 K HN 0.050 nan 8.250 nan 0.000 0.485 43 F N 1.786 121.781 119.950 0.075 0.000 2.293 43 F HA 0.104 4.633 4.527 0.003 0.000 0.370 43 F C 0.844 176.601 175.800 -0.071 0.000 1.090 43 F CA -1.464 56.541 58.000 0.009 0.000 1.133 43 F CB 0.920 40.010 39.000 0.151 0.000 1.360 43 F HN 0.008 nan 8.300 nan 0.000 0.489 44 D N 0.576 120.990 120.400 0.022 0.000 2.263 44 D HA -0.213 4.429 4.640 0.004 0.000 0.208 44 D C 1.528 177.807 176.300 -0.035 0.000 0.971 44 D CA 1.210 55.210 54.000 0.001 0.000 0.867 44 D CB -0.214 40.575 40.800 -0.018 0.000 0.929 44 D HN 0.592 nan 8.370 nan 0.000 0.492 45 K N -0.707 119.593 120.400 -0.168 0.000 2.418 45 K HA 0.039 4.361 4.320 0.004 0.000 0.195 45 K C 0.440 176.921 176.600 -0.198 0.000 1.035 45 K CA 0.450 56.575 56.287 -0.270 0.000 1.003 45 K CB -0.124 32.089 32.500 -0.479 0.000 0.793 45 K HN 0.134 nan 8.250 nan 0.000 0.494 46 F N 1.411 121.437 119.950 0.126 0.000 2.682 46 F HA 0.363 4.892 4.527 0.003 0.000 0.308 46 F C 1.523 177.243 175.800 -0.134 0.000 1.093 46 F CA -0.861 57.115 58.000 -0.040 0.000 1.244 46 F CB 0.313 39.204 39.000 -0.181 0.000 1.052 46 F HN -0.166 nan 8.300 nan 0.000 0.573 47 K N 0.453 120.932 120.400 0.131 0.000 2.160 47 K HA -0.202 4.120 4.320 0.004 0.000 0.206 47 K C 2.030 178.654 176.600 0.040 0.000 1.047 47 K CA 1.631 57.948 56.287 0.051 0.000 0.930 47 K CB -0.360 32.187 32.500 0.078 0.000 0.720 47 K HN 0.447 nan 8.250 nan 0.000 0.450 48 H N -0.054 119.026 119.070 0.018 0.000 2.555 48 H HA 0.033 4.592 4.556 0.004 0.000 0.269 48 H C 0.218 175.554 175.328 0.013 0.000 0.988 48 H CA 0.154 56.210 56.048 0.014 0.000 1.178 48 H CB -0.416 29.358 29.762 0.019 0.000 1.373 48 H HN 0.047 nan 8.280 nan 0.000 0.588 49 L N 2.287 123.248 121.223 -0.435 0.000 2.315 49 L HA 0.131 4.473 4.340 0.004 0.000 0.283 49 L C 0.608 177.383 176.870 -0.159 0.000 1.089 49 L CA -0.187 54.455 54.840 -0.331 0.000 0.833 49 L CB 1.165 43.038 42.059 -0.310 0.000 1.170 49 L HN 0.110 nan 8.230 nan 0.000 0.442 50 K N 0.066 120.409 120.400 -0.095 0.000 2.399 50 K HA 0.125 4.447 4.320 0.004 0.000 0.196 50 K C 0.647 177.220 176.600 -0.046 0.000 1.103 50 K CA 0.036 56.287 56.287 -0.059 0.000 0.986 50 K CB 0.539 33.020 32.500 -0.032 0.000 0.952 50 K HN 0.645 nan 8.250 nan 0.000 0.541 51 T N -2.213 112.314 114.554 -0.044 0.000 2.940 51 T HA 0.280 4.633 4.350 0.004 0.000 0.288 51 T C 0.904 175.585 174.700 -0.032 0.000 1.045 51 T CA -0.897 61.183 62.100 -0.032 0.000 1.018 51 T CB 2.114 70.967 68.868 -0.026 0.000 1.151 51 T HN 0.093 nan 8.240 nan 0.000 0.529 52 E N 0.775 120.959 120.200 -0.026 0.000 2.085 52 E HA -0.080 4.272 4.350 0.004 0.000 0.194 52 E C 2.160 178.741 176.600 -0.031 0.000 0.994 52 E CA 1.589 57.973 56.400 -0.026 0.000 0.801 52 E CB -0.921 28.762 29.700 -0.027 0.000 0.743 52 E HN 0.892 nan 8.360 nan 0.000 0.453 53 G N 0.495 109.278 108.800 -0.029 0.000 2.422 53 G HA2 -0.283 3.679 3.960 0.004 0.000 0.218 53 G HA3 -0.283 3.679 3.960 0.004 0.000 0.218 53 G C 1.297 176.179 174.900 -0.031 0.000 1.146 53 G CA 0.867 45.950 45.100 -0.028 0.000 0.769 53 G HN 0.311 nan 8.290 nan 0.000 0.547 54 E N -0.265 119.913 120.200 -0.036 0.000 2.106 54 E HA -0.029 4.323 4.350 0.004 0.000 0.192 54 E C 2.607 179.169 176.600 -0.062 0.000 0.984 54 E CA 0.734 57.108 56.400 -0.043 0.000 0.806 54 E CB -0.151 29.516 29.700 -0.055 0.000 0.750 54 E HN 0.432 nan 8.360 nan 0.000 0.458 55 M N 0.567 120.127 119.600 -0.067 0.000 2.099 55 M HA -0.157 4.326 4.480 0.004 0.000 0.262 55 M C 2.132 178.382 176.300 -0.083 0.000 1.067 55 M CA 1.413 56.662 55.300 -0.084 0.000 1.124 55 M CB -0.115 32.460 32.600 -0.042 0.000 1.353 55 M HN -0.088 nan 8.290 nan 0.000 0.410 56 K N 0.205 120.570 120.400 -0.059 0.000 2.209 56 K HA -0.078 4.245 4.320 0.004 0.000 0.204 56 K C 1.769 178.340 176.600 -0.048 0.000 1.048 56 K CA 1.338 57.592 56.287 -0.055 0.000 0.940 56 K CB -0.162 32.311 32.500 -0.045 0.000 0.729 56 K HN 0.306 nan 8.250 nan 0.000 0.451 57 A N 0.788 123.584 122.820 -0.040 0.000 2.251 57 A HA 0.017 4.339 4.320 0.004 0.000 0.209 57 A C 0.909 178.481 177.584 -0.019 0.000 1.187 57 A CA 0.034 52.056 52.037 -0.025 0.000 0.823 57 A CB 0.182 19.173 19.000 -0.014 0.000 0.846 57 A HN 0.110 nan 8.150 nan 0.000 0.486 58 S N 0.308 115.985 115.700 -0.038 0.000 2.439 58 S HA 0.184 4.656 4.470 0.004 0.000 0.282 58 S C 0.819 175.407 174.600 -0.020 0.000 1.170 58 S CA -0.475 57.714 58.200 -0.019 0.000 1.054 58 S CB 0.305 63.473 63.200 -0.052 0.000 0.956 58 S HN 0.456 nan 8.310 nan 0.000 0.490 59 E N 3.374 123.584 120.200 0.016 0.000 2.152 59 E HA -0.129 4.223 4.350 0.004 0.000 0.192 59 E C 0.990 177.612 176.600 0.037 0.000 0.983 59 E CA 0.753 57.163 56.400 0.017 0.000 0.818 59 E CB 0.020 29.735 29.700 0.026 0.000 0.758 59 E HN 0.757 nan 8.360 nan 0.000 0.467 60 D N 0.788 121.242 120.400 0.089 0.000 2.117 60 D HA -0.151 4.491 4.640 0.004 0.000 0.197 60 D C 2.096 178.497 176.300 0.168 0.000 0.987 60 D CA 0.650 54.758 54.000 0.180 0.000 0.829 60 D CB 0.107 41.089 40.800 0.304 0.000 0.961 60 D HN 0.082 nan 8.370 nan 0.000 0.460 61 L N 1.601 122.788 121.223 -0.060 0.000 2.046 61 L HA -0.146 4.196 4.340 0.004 0.000 0.208 61 L C 2.264 178.948 176.870 -0.311 0.000 1.077 61 L CA 1.729 56.249 54.840 -0.533 0.000 0.747 61 L CB -0.442 41.189 42.059 -0.714 0.000 0.896 61 L HN -0.157 nan 8.230 nan 0.000 0.432 62 K N -0.553 119.764 120.400 -0.139 0.000 2.057 62 K HA -0.220 4.102 4.320 0.004 0.000 0.207 62 K C 2.139 178.729 176.600 -0.017 0.000 1.049 62 K CA 1.643 57.892 56.287 -0.062 0.000 0.931 62 K CB -0.045 32.436 32.500 -0.031 0.000 0.714 62 K HN 0.270 nan 8.250 nan 0.000 0.440 63 K N 0.099 120.503 120.400 0.008 0.000 2.097 63 K HA -0.213 4.109 4.320 0.004 0.000 0.206 63 K C 2.275 178.912 176.600 0.062 0.000 1.049 63 K CA 1.581 57.896 56.287 0.047 0.000 0.933 63 K CB -0.056 32.484 32.500 0.067 0.000 0.717 63 K HN 0.121 nan 8.250 nan 0.000 0.442 64 Q N 0.386 120.202 119.800 0.027 0.000 2.124 64 Q HA -0.104 4.238 4.340 0.004 0.000 0.202 64 Q C 1.938 178.002 176.000 0.107 0.000 0.977 64 Q CA 1.945 57.757 55.803 0.015 0.000 0.850 64 Q CB -0.487 28.163 28.738 -0.147 0.000 0.901 64 Q HN 0.362 nan 8.270 nan 0.000 0.429 65 G N -0.577 108.285 108.800 0.104 0.000 2.418 65 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 65 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 65 G C 1.425 176.447 174.900 0.203 0.000 1.158 65 G CA 1.052 46.339 45.100 0.311 0.000 0.771 65 G HN 0.310 nan 8.290 nan 0.000 0.545 66 V N 0.918 120.910 119.914 0.130 0.000 2.343 66 V HA -0.192 3.930 4.120 0.004 0.000 0.247 66 V C 3.146 179.321 176.094 0.135 0.000 1.051 66 V CA 2.358 64.723 62.300 0.108 0.000 1.036 66 V CB -0.980 30.889 31.823 0.077 0.000 0.654 66 V HN 0.384 nan 8.190 nan 0.000 0.451 67 T N -0.007 114.639 114.554 0.152 0.000 2.652 67 T HA -0.178 4.174 4.350 0.004 0.000 0.267 67 T C 1.952 176.768 174.700 0.192 0.000 1.039 67 T CA 1.788 63.988 62.100 0.165 0.000 1.153 67 T CB -0.265 68.710 68.868 0.179 0.000 0.863 67 T HN 0.264 nan 8.240 nan 0.000 0.428 68 V N 1.482 121.545 119.914 0.249 0.000 2.261 68 V HA -0.107 4.016 4.120 0.004 0.000 0.246 68 V C 2.502 178.704 176.094 0.179 0.000 1.047 68 V CA 1.555 63.997 62.300 0.238 0.000 1.015 68 V CB -0.637 31.371 31.823 0.309 0.000 0.642 68 V HN 0.438 nan 8.190 nan 0.000 0.446 69 L N -0.601 120.739 121.223 0.194 0.000 2.141 69 L HA -0.139 4.203 4.340 0.004 0.000 0.209 69 L C 2.587 179.641 176.870 0.307 0.000 1.094 69 L CA 1.589 56.589 54.840 0.268 0.000 0.763 69 L CB -0.988 41.169 42.059 0.163 0.000 0.908 69 L HN 0.363 nan 8.230 nan 0.000 0.437 70 T N 0.167 114.840 114.554 0.199 0.000 2.708 70 T HA -0.193 4.159 4.350 0.004 0.000 0.266 70 T C 2.065 176.838 174.700 0.121 0.000 1.037 70 T CA 1.500 63.701 62.100 0.167 0.000 1.146 70 T CB -0.196 68.746 68.868 0.123 0.000 0.865 70 T HN 0.457 nan 8.240 nan 0.000 0.435 71 A N 1.163 124.041 122.820 0.096 0.000 1.883 71 A HA -0.043 4.279 4.320 0.004 0.000 0.217 71 A C 2.249 179.806 177.584 -0.044 0.000 1.186 71 A CA 1.430 53.496 52.037 0.047 0.000 0.624 71 A CB -0.873 18.174 19.000 0.079 0.000 0.822 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 L N 0.084 121.256 121.223 -0.086 0.000 2.056 72 L HA 0.008 4.351 4.340 0.004 0.000 0.207 72 L C 2.417 179.001 176.870 -0.476 0.000 1.078 72 L CA 2.211 56.856 54.840 -0.325 0.000 0.749 72 L CB -1.104 40.784 42.059 -0.285 0.000 0.901 72 L HN 0.316 nan 8.230 nan 0.000 0.433 73 G N -1.015 107.588 108.800 -0.328 0.000 2.446 73 G HA2 -0.243 3.720 3.960 0.004 0.000 0.217 73 G HA3 -0.243 3.720 3.960 0.004 0.000 0.217 73 G C 1.541 176.241 174.900 -0.333 0.000 1.168 73 G CA 0.634 45.404 45.100 -0.550 0.000 0.771 73 G HN 0.586 nan 8.290 nan 0.000 0.551 74 G N 1.036 109.754 108.800 -0.136 0.000 2.446 74 G HA2 -0.204 3.759 3.960 0.004 0.000 0.217 74 G HA3 -0.204 3.759 3.960 0.004 0.000 0.217 74 G C 1.792 176.622 174.900 -0.116 0.000 1.168 74 G CA 0.927 45.977 45.100 -0.084 0.000 0.771 74 G HN 0.450 nan 8.290 nan 0.000 0.551 75 I N 0.378 120.863 120.570 -0.142 0.000 2.179 75 I HA -0.139 4.033 4.170 0.004 0.000 0.242 75 I C 2.700 178.737 176.117 -0.133 0.000 1.088 75 I CA 0.775 62.014 61.300 -0.101 0.000 1.357 75 I CB -0.219 37.701 38.000 -0.134 0.000 1.051 75 I HN 0.116 nan 8.210 nan 0.000 0.409 76 L N 0.309 121.369 121.223 -0.272 0.000 2.131 76 L HA -0.202 4.140 4.340 0.004 0.000 0.210 76 L C 2.352 179.063 176.870 -0.265 0.000 1.092 76 L CA 1.331 56.037 54.840 -0.223 0.000 0.759 76 L CB -0.558 41.259 42.059 -0.403 0.000 0.903 76 L HN 0.182 nan 8.230 nan 0.000 0.435 77 K N -0.135 120.108 120.400 -0.261 0.000 2.362 77 K HA -0.097 4.225 4.320 0.004 0.000 0.200 77 K C 1.718 178.178 176.600 -0.233 0.000 1.046 77 K CA 0.633 56.797 56.287 -0.205 0.000 0.952 77 K CB 0.097 32.519 32.500 -0.130 0.000 0.753 77 K HN 0.127 nan 8.250 nan 0.000 0.466 78 K N 0.858 121.118 120.400 -0.233 0.000 2.486 78 K HA 0.002 4.324 4.320 0.004 0.000 0.194 78 K C 0.006 176.322 176.600 -0.473 0.000 1.033 78 K CA 0.347 56.497 56.287 -0.228 0.000 1.004 78 K CB 0.111 32.554 32.500 -0.094 0.000 0.798 78 K HN 0.069 nan 8.250 nan 0.000 0.495 79 K N -0.001 119.870 120.400 -0.882 0.000 3.156 79 K HA -0.261 4.061 4.320 0.004 0.000 0.266 79 K C 0.704 176.509 176.600 -1.325 0.000 0.966 79 K CA 0.285 55.461 56.287 -1.851 0.000 0.719 79 K CB -1.802 29.867 32.500 -1.384 0.000 1.333 79 K HN 0.538 nan 8.250 nan 0.000 0.468 80 G N -0.254 108.081 108.800 -0.775 0.000 2.258 80 G HA2 -0.290 3.672 3.960 0.004 0.000 0.233 80 G HA3 -0.290 3.672 3.960 0.004 0.000 0.233 80 G C -0.107 174.258 174.900 -0.891 0.000 1.006 80 G CA 0.183 44.920 45.100 -0.605 0.000 0.620 80 G HN 0.506 nan 8.290 nan 0.000 0.511 81 H N 1.677 120.504 119.070 -0.404 0.000 2.680 81 H HA 0.298 4.856 4.556 0.004 0.000 0.224 81 H C 1.201 176.425 175.328 -0.173 0.000 1.866 81 H CA 0.697 56.584 56.048 -0.269 0.000 1.302 81 H CB -0.879 28.775 29.762 -0.180 0.000 1.709 81 H HN 0.850 nan 8.280 nan 0.000 0.537 82 H N -0.498 118.592 119.070 0.035 0.000 2.512 82 H HA 0.094 4.653 4.556 0.004 0.000 0.276 82 H C 1.089 176.446 175.328 0.047 0.000 1.126 82 H CA -0.061 56.006 56.048 0.032 0.000 1.060 82 H CB 0.441 30.221 29.762 0.030 0.000 1.646 82 H HN 0.465 nan 8.280 nan 0.000 0.571 83 E N 1.550 121.891 120.200 0.234 0.000 2.114 83 E HA -0.250 4.102 4.350 0.004 0.000 0.199 83 E C 2.034 178.709 176.600 0.126 0.000 1.008 83 E CA 1.529 58.036 56.400 0.180 0.000 0.810 83 E CB -0.146 29.617 29.700 0.106 0.000 0.739 83 E HN 0.426 nan 8.360 nan 0.000 0.456 84 A N 1.158 124.039 122.820 0.102 0.000 1.898 84 A HA -0.177 4.145 4.320 0.004 0.000 0.216 84 A C 1.927 179.553 177.584 0.071 0.000 1.181 84 A CA 1.615 53.694 52.037 0.071 0.000 0.620 84 A CB -0.342 18.689 19.000 0.052 0.000 0.819 84 A HN 0.286 nan 8.150 nan 0.000 0.442 85 E N -0.185 120.069 120.200 0.089 0.000 2.216 85 E HA -0.048 4.304 4.350 0.004 0.000 0.192 85 E C 1.736 178.377 176.600 0.068 0.000 0.988 85 E CA 1.151 57.596 56.400 0.075 0.000 0.834 85 E CB -0.320 29.424 29.700 0.073 0.000 0.772 85 E HN 0.869 nan 8.360 nan 0.000 0.479 86 I N -0.555 120.052 120.570 0.061 0.000 2.500 86 I HA -0.122 4.051 4.170 0.004 0.000 0.252 86 I C 2.309 178.440 176.117 0.023 0.000 1.142 86 I CA 0.810 62.117 61.300 0.012 0.000 1.451 86 I CB -0.663 37.285 38.000 -0.087 0.000 1.093 86 I HN -0.090 nan 8.210 nan 0.000 0.430 87 Q N 2.645 122.470 119.800 0.042 0.000 2.029 87 Q HA -0.157 4.186 4.340 0.004 0.000 0.209 87 Q C -0.339 175.683 176.000 0.036 0.000 0.999 87 Q CA 2.960 58.785 55.803 0.037 0.000 0.857 87 Q CB -2.147 26.616 28.738 0.041 0.000 0.926 87 Q HN 0.378 nan 8.270 nan 0.000 0.415 88 P HA -0.143 nan 4.420 nan 0.000 0.215 88 P C 1.310 178.656 177.300 0.077 0.000 1.153 88 P CA 0.968 64.098 63.100 0.050 0.000 0.853 88 P CB -0.125 31.610 31.700 0.057 0.000 0.788 89 L N -0.312 120.965 121.223 0.089 0.000 2.027 89 L HA -0.080 4.263 4.340 0.004 0.000 0.206 89 L C 2.467 179.412 176.870 0.124 0.000 1.074 89 L CA 2.042 56.954 54.840 0.120 0.000 0.745 89 L CB -1.680 40.411 42.059 0.053 0.000 0.898 89 L HN -0.110 nan 8.230 nan 0.000 0.433 90 A N -1.529 121.332 122.820 0.068 0.000 1.933 90 A HA -0.293 4.029 4.320 0.004 0.000 0.218 90 A C 2.262 179.838 177.584 -0.013 0.000 1.175 90 A CA 1.867 53.977 52.037 0.121 0.000 0.628 90 A CB -0.588 18.476 19.000 0.107 0.000 0.814 90 A HN 0.556 nan 8.150 nan 0.000 0.444 91 Q N 0.146 119.930 119.800 -0.026 0.000 2.030 91 Q HA -0.187 4.155 4.340 0.004 0.000 0.204 91 Q C 2.461 178.372 176.000 -0.150 0.000 0.986 91 Q CA 2.639 58.382 55.803 -0.100 0.000 0.843 91 Q CB -0.210 28.498 28.738 -0.050 0.000 0.904 91 Q HN 0.841 nan 8.270 nan 0.000 0.420 92 S N -0.994 114.669 115.700 -0.062 0.000 2.368 92 S HA -0.198 4.274 4.470 0.004 0.000 0.224 92 S C 1.616 176.029 174.600 -0.312 0.000 1.029 92 S CA 1.390 59.467 58.200 -0.205 0.000 0.988 92 S CB -0.556 62.593 63.200 -0.086 0.000 0.838 92 S HN 0.472 nan 8.310 nan 0.000 0.462 93 H N 1.931 120.956 119.070 -0.075 0.000 2.389 93 H HA 0.330 4.888 4.556 0.004 0.000 0.299 93 H C 2.495 177.717 175.328 -0.177 0.000 1.081 93 H CA 1.384 57.465 56.048 0.055 0.000 1.345 93 H CB -0.629 29.259 29.762 0.211 0.000 1.393 93 H HN 0.584 nan 8.280 nan 0.000 0.520 94 A N -0.156 122.381 122.820 -0.471 0.000 1.854 94 A HA -0.138 4.184 4.320 0.004 0.000 0.214 94 A C 2.472 179.467 177.584 -0.982 0.000 1.192 94 A CA 2.082 53.420 52.037 -1.165 0.000 0.611 94 A CB -0.864 16.999 19.000 -1.896 0.000 0.832 94 A HN 0.560 nan 8.150 nan 0.000 0.442 95 T N -3.023 111.117 114.554 -0.691 0.000 3.031 95 T HA 0.087 4.440 4.350 0.004 0.000 0.254 95 T C 1.803 176.336 174.700 -0.279 0.000 1.060 95 T CA 1.398 63.249 62.100 -0.415 0.000 1.135 95 T CB 0.028 68.757 68.868 -0.232 0.000 0.896 95 T HN 0.438 nan 8.240 nan 0.000 0.472 96 K N -0.374 119.804 120.400 -0.370 0.000 2.161 96 K HA 0.067 4.390 4.320 0.004 0.000 0.205 96 K C 2.367 178.774 176.600 -0.322 0.000 1.035 96 K CA 0.263 56.324 56.287 -0.377 0.000 0.970 96 K CB 0.042 32.206 32.500 -0.560 0.000 0.866 96 K HN 0.272 nan 8.250 nan 0.000 0.461 97 H N 1.100 120.041 119.070 -0.215 0.000 2.428 97 H HA 0.097 4.655 4.556 0.004 0.000 0.296 97 H C 0.116 175.341 175.328 -0.171 0.000 1.062 97 H CA 0.951 56.856 56.048 -0.237 0.000 1.350 97 H CB 0.045 29.568 29.762 -0.399 0.000 1.403 97 H HN 0.159 nan 8.280 nan 0.000 0.533 98 K N 0.242 120.592 120.400 -0.084 0.000 3.239 98 K HA -0.113 4.209 4.320 0.004 0.000 0.270 98 K C -0.982 175.606 176.600 -0.020 0.000 1.049 98 K CA 0.046 56.288 56.287 -0.075 0.000 0.769 98 K CB -1.113 31.369 32.500 -0.030 0.000 1.305 98 K HN 0.129 nan 8.250 nan 0.000 0.469 99 I N 1.741 122.326 120.570 0.026 0.000 2.304 99 I HA 0.214 4.386 4.170 0.004 0.000 0.291 99 I C -1.623 174.510 176.117 0.026 0.000 1.018 99 I CA -2.727 58.609 61.300 0.059 0.000 1.260 99 I CB 0.217 38.355 38.000 0.230 0.000 1.390 99 I HN -0.024 nan 8.210 nan 0.000 0.475 100 P HA 0.165 nan 4.420 nan 0.000 0.271 100 P C 1.220 178.365 177.300 -0.259 0.000 1.218 100 P CA -0.406 62.554 63.100 -0.234 0.000 0.780 100 P CB 1.353 32.779 31.700 -0.456 0.000 0.901 101 I N 1.757 122.160 120.570 -0.278 0.000 2.248 101 I HA -0.237 3.935 4.170 0.004 0.000 0.248 101 I C 2.150 178.088 176.117 -0.298 0.000 1.107 101 I CA 1.759 62.830 61.300 -0.382 0.000 1.373 101 I CB -1.030 36.715 38.000 -0.425 0.000 1.055 101 I HN 0.567 nan 8.210 nan 0.000 0.418 102 K N -0.095 120.120 120.400 -0.307 0.000 2.211 102 K HA -0.223 4.099 4.320 0.004 0.000 0.204 102 K C 2.094 178.349 176.600 -0.575 0.000 1.047 102 K CA 1.302 57.344 56.287 -0.408 0.000 0.935 102 K CB -0.066 32.217 32.500 -0.362 0.000 0.728 102 K HN 0.184 nan 8.250 nan 0.000 0.452 103 Y N 0.261 120.273 120.300 -0.479 0.000 2.352 103 Y HA -0.115 4.437 4.550 0.003 0.000 0.292 103 Y C 1.785 177.578 175.900 -0.177 0.000 1.136 103 Y CA 0.437 58.343 58.100 -0.323 0.000 1.227 103 Y CB -0.339 38.136 38.460 0.025 0.000 0.991 103 Y HN 0.017 nan 8.280 nan 0.000 0.545 104 L N 0.048 121.260 121.223 -0.018 0.000 2.141 104 L HA -0.139 4.203 4.340 0.004 0.000 0.209 104 L C 2.098 178.954 176.870 -0.024 0.000 1.094 104 L CA 1.381 56.221 54.840 0.001 0.000 0.763 104 L CB -0.990 41.026 42.059 -0.072 0.000 0.908 104 L HN 0.179 nan 8.230 nan 0.000 0.437 105 E N -1.037 119.078 120.200 -0.141 0.000 2.072 105 E HA -0.198 4.154 4.350 0.004 0.000 0.191 105 E C 2.145 178.761 176.600 0.027 0.000 0.985 105 E CA 1.072 57.416 56.400 -0.093 0.000 0.801 105 E CB -0.222 29.376 29.700 -0.170 0.000 0.750 105 E HN 0.288 nan 8.360 nan 0.000 0.452 106 F N 0.877 120.776 119.950 -0.084 0.000 2.102 106 F HA -0.133 4.396 4.527 0.003 0.000 0.298 106 F C 2.292 178.029 175.800 -0.105 0.000 1.105 106 F CA 0.534 58.396 58.000 -0.229 0.000 1.239 106 F CB -0.788 37.888 39.000 -0.541 0.000 0.991 106 F HN 0.020 nan 8.300 nan 0.000 0.474 107 I N -0.890 119.759 120.570 0.131 0.000 2.394 107 I HA -0.272 3.900 4.170 0.004 0.000 0.251 107 I C 2.245 178.385 176.117 0.038 0.000 1.136 107 I CA 0.957 62.275 61.300 0.030 0.000 1.425 107 I CB -0.184 37.811 38.000 -0.008 0.000 1.079 107 I HN 0.025 nan 8.210 nan 0.000 0.425 108 S N 0.685 116.430 115.700 0.076 0.000 2.356 108 S HA -0.194 4.279 4.470 0.004 0.000 0.223 108 S C 1.520 176.176 174.600 0.093 0.000 1.032 108 S CA 1.510 59.759 58.200 0.082 0.000 1.005 108 S CB -0.340 62.916 63.200 0.094 0.000 0.867 108 S HN 0.500 nan 8.310 nan 0.000 0.449 109 D N 1.910 122.380 120.400 0.116 0.000 2.123 109 D HA -0.070 4.573 4.640 0.004 0.000 0.196 109 D C 2.146 178.520 176.300 0.124 0.000 0.992 109 D CA 1.318 55.400 54.000 0.136 0.000 0.833 109 D CB -0.536 40.367 40.800 0.172 0.000 0.954 109 D HN 0.389 nan 8.370 nan 0.000 0.455 110 A N 0.695 123.565 122.820 0.083 0.000 1.908 110 A HA -0.165 4.158 4.320 0.004 0.000 0.218 110 A C 2.409 180.025 177.584 0.054 0.000 1.181 110 A CA 1.011 53.068 52.037 0.034 0.000 0.627 110 A CB -0.739 18.227 19.000 -0.056 0.000 0.818 110 A HN 0.207 nan 8.150 nan 0.000 0.445 111 I N -0.056 120.536 120.570 0.037 0.000 2.179 111 I HA -0.236 3.937 4.170 0.004 0.000 0.242 111 I C 2.176 178.318 176.117 0.041 0.000 1.088 111 I CA 0.892 62.212 61.300 0.033 0.000 1.357 111 I CB -0.276 37.752 38.000 0.047 0.000 1.051 111 I HN 0.245 nan 8.210 nan 0.000 0.409 112 I N 0.438 121.066 120.570 0.096 0.000 2.163 112 I HA -0.347 3.825 4.170 0.004 0.000 0.243 112 I C 2.616 178.812 176.117 0.131 0.000 1.085 112 I CA 2.008 63.395 61.300 0.146 0.000 1.347 112 I CB -1.756 36.368 38.000 0.207 0.000 1.044 112 I HN 0.392 nan 8.210 nan 0.000 0.408 113 H N 0.863 119.960 119.070 0.047 0.000 2.353 113 H HA -0.108 4.451 4.556 0.004 0.000 0.300 113 H C 2.188 177.504 175.328 -0.021 0.000 1.090 113 H CA 2.056 58.119 56.048 0.024 0.000 1.327 113 H CB 0.004 29.772 29.762 0.010 0.000 1.383 113 H HN 0.029 nan 8.280 nan 0.000 0.508 114 V N 0.757 120.689 119.914 0.031 0.000 2.343 114 V HA -0.235 3.887 4.120 0.004 0.000 0.247 114 V C 2.639 178.636 176.094 -0.162 0.000 1.051 114 V CA 1.752 64.012 62.300 -0.067 0.000 1.036 114 V CB -0.548 31.273 31.823 -0.003 0.000 0.654 114 V HN 0.438 nan 8.190 nan 0.000 0.451 115 L N -0.680 120.434 121.223 -0.182 0.000 2.046 115 L HA -0.238 4.105 4.340 0.004 0.000 0.208 115 L C 2.681 179.412 176.870 -0.232 0.000 1.077 115 L CA 1.644 56.282 54.840 -0.337 0.000 0.747 115 L CB -0.605 40.876 42.059 -0.963 0.000 0.896 115 L HN 0.365 nan 8.230 nan 0.000 0.432 116 Q N -0.503 119.247 119.800 -0.084 0.000 2.050 116 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 116 Q C 2.415 178.354 176.000 -0.102 0.000 0.980 116 Q CA 1.966 57.808 55.803 0.064 0.000 0.840 116 Q CB -0.075 28.692 28.738 0.050 0.000 0.898 116 Q HN 0.460 nan 8.270 nan 0.000 0.424 117 S N 0.690 116.230 115.700 -0.268 0.000 2.371 117 S HA -0.082 4.391 4.470 0.004 0.000 0.224 117 S C 1.696 176.138 174.600 -0.262 0.000 1.029 117 S CA 1.005 59.038 58.200 -0.277 0.000 0.978 117 S CB -0.037 62.956 63.200 -0.344 0.000 0.833 117 S HN 0.259 nan 8.310 nan 0.000 0.466 118 K N 0.144 120.323 120.400 -0.370 0.000 2.186 118 K HA 0.055 4.377 4.320 0.004 0.000 0.202 118 K C 0.122 176.307 176.600 -0.692 0.000 1.052 118 K CA 0.762 56.689 56.287 -0.600 0.000 0.965 118 K CB 0.098 32.066 32.500 -0.886 0.000 0.746 118 K HN 0.422 nan 8.250 nan 0.000 0.457 119 H N -0.165 118.873 119.070 -0.053 0.000 2.535 119 H HA 0.153 4.711 4.556 0.004 0.000 0.232 119 H C -2.103 173.264 175.328 0.065 0.000 1.405 119 H CA -1.674 54.377 56.048 0.006 0.000 1.224 119 H CB 0.735 30.503 29.762 0.010 0.000 1.763 119 H HN 0.069 nan 8.280 nan 0.000 0.529 120 P HA -0.148 nan 4.420 nan 0.000 0.215 120 P C 1.481 178.837 177.300 0.094 0.000 1.157 120 P CA 1.440 64.587 63.100 0.078 0.000 0.868 120 P CB 0.369 32.076 31.700 0.011 0.000 0.788 121 A N -0.100 122.767 122.820 0.078 0.000 2.016 121 A HA -0.071 4.251 4.320 0.004 0.000 0.217 121 A C 2.107 179.740 177.584 0.081 0.000 1.162 121 A CA 0.961 53.035 52.037 0.062 0.000 0.662 121 A CB -0.657 18.368 19.000 0.041 0.000 0.812 121 A HN 0.098 nan 8.150 nan 0.000 0.450 122 E N -1.722 118.554 120.200 0.127 0.000 2.447 122 E HA 0.060 4.413 4.350 0.004 0.000 0.195 122 E C -0.666 176.050 176.600 0.192 0.000 1.028 122 E CA -0.010 56.468 56.400 0.129 0.000 0.876 122 E CB 0.173 29.947 29.700 0.123 0.000 0.885 122 E HN 0.516 nan 8.360 nan 0.000 0.500 123 F N 1.801 121.779 119.950 0.045 0.000 2.318 123 F HA 0.431 4.960 4.527 0.003 0.000 0.356 123 F C 0.550 176.363 175.800 0.021 0.000 1.109 123 F CA -0.845 57.177 58.000 0.037 0.000 1.234 123 F CB 0.201 39.242 39.000 0.069 0.000 1.545 123 F HN -0.225 nan 8.300 nan 0.000 0.534 124 G N 1.654 110.340 108.800 -0.190 0.000 2.543 124 G HA2 0.420 4.382 3.960 0.004 0.000 0.290 124 G HA3 0.420 4.382 3.960 0.004 0.000 0.290 124 G C 0.830 175.544 174.900 -0.310 0.000 1.310 124 G CA -0.193 44.786 45.100 -0.201 0.000 1.025 124 G HN 0.689 nan 8.290 nan 0.000 0.502 125 A N -0.368 122.332 122.820 -0.199 0.000 1.972 125 A HA -0.073 4.249 4.320 0.004 0.000 0.219 125 A C 2.003 179.477 177.584 -0.183 0.000 1.169 125 A CA 2.353 54.277 52.037 -0.188 0.000 0.635 125 A CB -0.538 18.395 19.000 -0.112 0.000 0.810 125 A HN 0.672 nan 8.150 nan 0.000 0.446 126 D N 0.501 120.812 120.400 -0.148 0.000 2.084 126 D HA -0.009 4.633 4.640 0.004 0.000 0.196 126 D C 1.887 178.110 176.300 -0.129 0.000 0.985 126 D CA 1.535 55.468 54.000 -0.112 0.000 0.826 126 D CB -0.977 39.780 40.800 -0.072 0.000 0.978 126 D HN 0.352 nan 8.370 nan 0.000 0.456 127 A N 0.293 123.018 122.820 -0.157 0.000 1.930 127 A HA -0.220 4.102 4.320 0.004 0.000 0.217 127 A C 2.290 179.740 177.584 -0.223 0.000 1.175 127 A CA 1.865 53.837 52.037 -0.109 0.000 0.627 127 A CB -0.881 18.110 19.000 -0.014 0.000 0.815 127 A HN 0.361 nan 8.150 nan 0.000 0.443 128 Q N -0.637 118.815 119.800 -0.580 0.000 2.079 128 Q HA -0.079 4.263 4.340 0.004 0.000 0.200 128 Q C 2.075 177.990 176.000 -0.141 0.000 0.974 128 Q CA 1.524 57.012 55.803 -0.525 0.000 0.840 128 Q CB -0.523 27.833 28.738 -0.636 0.000 0.898 128 Q HN 0.559 nan 8.270 nan 0.000 0.430 129 G N 0.329 109.042 108.800 -0.145 0.000 2.440 129 G HA2 -0.283 3.679 3.960 0.004 0.000 0.218 129 G HA3 -0.283 3.679 3.960 0.004 0.000 0.218 129 G C 1.440 176.294 174.900 -0.076 0.000 1.154 129 G CA 0.931 45.979 45.100 -0.087 0.000 0.767 129 G HN 0.499 nan 8.290 nan 0.000 0.552 130 A N 0.146 122.916 122.820 -0.083 0.000 1.898 130 A HA 0.052 4.374 4.320 0.004 0.000 0.216 130 A C 2.323 179.858 177.584 -0.082 0.000 1.181 130 A CA 2.171 54.142 52.037 -0.110 0.000 0.620 130 A CB -0.351 18.588 19.000 -0.101 0.000 0.819 130 A HN 0.392 nan 8.150 nan 0.000 0.442 131 M N -0.041 119.577 119.600 0.029 0.000 2.117 131 M HA -0.084 4.399 4.480 0.004 0.000 0.262 131 M C 1.813 178.150 176.300 0.060 0.000 1.065 131 M CA 1.820 57.180 55.300 0.101 0.000 1.114 131 M CB -0.362 32.412 32.600 0.291 0.000 1.361 131 M HN 0.346 nan 8.290 nan 0.000 0.408 132 K N -0.481 119.950 120.400 0.052 0.000 2.057 132 K HA -0.180 4.142 4.320 0.004 0.000 0.207 132 K C 2.190 178.787 176.600 -0.006 0.000 1.049 132 K CA 1.418 57.727 56.287 0.037 0.000 0.931 132 K CB -0.224 32.294 32.500 0.030 0.000 0.714 132 K HN 0.350 nan 8.250 nan 0.000 0.440 133 K N 0.537 120.902 120.400 -0.057 0.000 2.057 133 K HA -0.129 4.194 4.320 0.004 0.000 0.207 133 K C 2.108 178.635 176.600 -0.121 0.000 1.049 133 K CA 1.218 57.445 56.287 -0.100 0.000 0.931 133 K CB -0.066 32.340 32.500 -0.157 0.000 0.714 133 K HN 0.127 nan 8.250 nan 0.000 0.440 134 A N 1.134 123.851 122.820 -0.173 0.000 1.877 134 A HA -0.135 4.188 4.320 0.004 0.000 0.216 134 A C 2.065 179.673 177.584 0.040 0.000 1.186 134 A CA 1.237 53.185 52.037 -0.149 0.000 0.620 134 A CB -0.597 18.299 19.000 -0.173 0.000 0.822 134 A HN 0.263 nan 8.150 nan 0.000 0.443 135 L N -0.830 120.418 121.223 0.042 0.000 2.141 135 L HA -0.177 4.165 4.340 0.004 0.000 0.209 135 L C 2.646 179.608 176.870 0.153 0.000 1.094 135 L CA 1.674 56.581 54.840 0.112 0.000 0.763 135 L CB -0.470 41.638 42.059 0.083 0.000 0.908 135 L HN 0.620 nan 8.230 nan 0.000 0.437 136 E N 0.564 120.810 120.200 0.077 0.000 2.072 136 E HA -0.265 4.088 4.350 0.004 0.000 0.191 136 E C 2.233 178.865 176.600 0.054 0.000 0.985 136 E CA 1.053 57.481 56.400 0.046 0.000 0.801 136 E CB 0.023 29.731 29.700 0.013 0.000 0.750 136 E HN 0.272 nan 8.360 nan 0.000 0.452 137 L N 0.687 121.960 121.223 0.082 0.000 2.017 137 L HA -0.144 4.198 4.340 0.004 0.000 0.208 137 L C 2.151 179.122 176.870 0.169 0.000 1.073 137 L CA 1.860 56.777 54.840 0.128 0.000 0.745 137 L CB -1.021 41.143 42.059 0.176 0.000 0.894 137 L HN 0.272 nan 8.230 nan 0.000 0.432 138 F N 0.661 120.631 119.950 0.034 0.000 2.043 138 F HA -0.260 4.269 4.527 0.004 0.000 0.297 138 F C 2.612 178.354 175.800 -0.097 0.000 1.121 138 F CA 2.067 60.021 58.000 -0.078 0.000 1.199 138 F CB -0.489 38.455 39.000 -0.093 0.000 0.968 138 F HN 0.031 nan 8.300 nan 0.000 0.478 139 R N 0.153 120.512 120.500 -0.236 0.000 2.091 139 R HA -0.191 4.151 4.340 0.004 0.000 0.238 139 R C 1.919 178.050 176.300 -0.283 0.000 1.136 139 R CA 1.596 57.488 56.100 -0.347 0.000 0.959 139 R CB -0.785 29.433 30.300 -0.137 0.000 0.856 139 R HN 0.367 nan 8.270 nan 0.000 0.437 140 N N 0.778 119.391 118.700 -0.146 0.000 2.166 140 N HA -0.138 4.605 4.740 0.004 0.000 0.186 140 N C 1.210 176.658 175.510 -0.104 0.000 1.019 140 N CA 1.310 54.299 53.050 -0.101 0.000 0.856 140 N CB -0.371 38.094 38.487 -0.036 0.000 0.993 140 N HN 0.176 nan 8.380 nan 0.000 0.426 141 D N 0.510 120.850 120.400 -0.100 0.000 2.144 141 D HA 0.010 4.652 4.640 0.004 0.000 0.200 141 D C 2.071 178.285 176.300 -0.144 0.000 0.978 141 D CA 0.371 54.335 54.000 -0.060 0.000 0.833 141 D CB -0.137 40.707 40.800 0.075 0.000 0.961 141 D HN 0.274 nan 8.370 nan 0.000 0.470 142 I N 0.989 121.371 120.570 -0.313 0.000 2.202 142 I HA -0.238 3.934 4.170 0.004 0.000 0.242 142 I C 2.429 178.419 176.117 -0.212 0.000 1.091 142 I CA 0.943 62.058 61.300 -0.308 0.000 1.368 142 I CB -0.177 37.491 38.000 -0.553 0.000 1.058 142 I HN -0.076 nan 8.210 nan 0.000 0.410 143 A N 0.805 123.455 122.820 -0.283 0.000 1.908 143 A HA -0.220 4.102 4.320 0.004 0.000 0.218 143 A C 2.547 180.105 177.584 -0.044 0.000 1.181 143 A CA 1.993 53.888 52.037 -0.236 0.000 0.627 143 A CB -0.900 17.975 19.000 -0.209 0.000 0.818 143 A HN 0.442 nan 8.150 nan 0.000 0.445 144 A N -0.327 122.472 122.820 -0.034 0.000 1.908 144 A HA -0.196 4.126 4.320 0.004 0.000 0.218 144 A C 2.092 179.711 177.584 0.059 0.000 1.181 144 A CA 2.439 54.485 52.037 0.016 0.000 0.627 144 A CB -0.423 18.583 19.000 0.010 0.000 0.818 144 A HN 0.450 nan 8.150 nan 0.000 0.445 145 K N -1.346 119.096 120.400 0.069 0.000 2.097 145 K HA -0.115 4.207 4.320 0.004 0.000 0.205 145 K C 1.683 178.390 176.600 0.179 0.000 1.050 145 K CA 1.372 57.720 56.287 0.102 0.000 0.938 145 K CB -0.586 31.961 32.500 0.078 0.000 0.718 145 K HN 0.466 nan 8.250 nan 0.000 0.442 146 Y N 1.114 121.406 120.300 -0.012 0.000 2.128 146 Y HA -0.194 4.358 4.550 0.003 0.000 0.284 146 Y C 1.944 177.914 175.900 0.116 0.000 1.154 146 Y CA 1.554 59.677 58.100 0.038 0.000 1.149 146 Y CB -0.289 38.176 38.460 0.008 0.000 0.976 146 Y HN 0.068 nan 8.280 nan 0.000 0.505 147 K N -0.125 120.413 120.400 0.229 0.000 2.057 147 K HA -0.228 4.094 4.320 0.004 0.000 0.207 147 K C 2.109 178.769 176.600 0.100 0.000 1.049 147 K CA 1.563 57.933 56.287 0.138 0.000 0.931 147 K CB -0.242 32.309 32.500 0.084 0.000 0.714 147 K HN 0.344 nan 8.250 nan 0.000 0.440 148 E N 1.039 121.294 120.200 0.091 0.000 2.118 148 E HA -0.189 4.163 4.350 0.004 0.000 0.195 148 E C 1.557 178.198 176.600 0.069 0.000 0.992 148 E CA 0.942 57.380 56.400 0.064 0.000 0.804 148 E CB 0.043 29.777 29.700 0.057 0.000 0.741 148 E HN 0.263 nan 8.360 nan 0.000 0.458 149 L N -0.597 120.694 121.223 0.113 0.000 2.599 149 L HA 0.152 4.494 4.340 0.004 0.000 0.230 149 L C 1.264 178.206 176.870 0.121 0.000 1.141 149 L CA 0.390 55.318 54.840 0.146 0.000 0.877 149 L CB 0.104 42.279 42.059 0.194 0.000 1.009 149 L HN 0.356 nan 8.230 nan 0.000 0.447 150 G N -0.071 108.752 108.800 0.039 0.000 2.171 150 G HA2 -0.277 3.685 3.960 0.004 0.000 0.238 150 G HA3 -0.277 3.685 3.960 0.004 0.000 0.238 150 G C -0.157 174.554 174.900 -0.315 0.000 1.039 150 G CA -0.335 44.690 45.100 -0.125 0.000 0.759 150 G HN 0.167 nan 8.290 nan 0.000 0.501 151 F N -0.466 119.470 119.950 -0.023 0.000 2.557 151 F HA 0.599 5.128 4.527 0.003 0.000 0.336 151 F C 0.783 176.621 175.800 0.065 0.000 1.058 151 F CA -1.061 56.936 58.000 -0.004 0.000 0.988 151 F CB 0.964 39.915 39.000 -0.082 0.000 1.275 151 F HN -0.055 nan 8.300 nan 0.000 0.488 152 Q N 1.368 121.325 119.800 0.261 0.000 2.286 152 Q HA 0.372 4.714 4.340 0.004 0.000 0.267 152 Q C 0.144 176.249 176.000 0.175 0.000 1.028 152 Q CA -0.069 55.828 55.803 0.157 0.000 0.901 152 Q CB 0.967 29.764 28.738 0.097 0.000 1.183 152 Q HN 0.882 nan 8.270 nan 0.000 0.392 153 G N 0.000 108.860 108.800 0.100 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 45.108 45.100 0.013 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925