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 1dpr_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAC DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.263 176.300 -0.062 0.000 2.045 3 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 3 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 4 L N 2.470 123.658 121.223 -0.057 0.000 2.012 4 L HA -0.346 3.994 4.340 0.000 0.000 0.236 4 L C 2.843 179.666 176.870 -0.078 0.000 1.099 4 L CA 2.944 57.743 54.840 -0.067 0.000 0.821 4 L CB -0.815 41.211 42.059 -0.055 0.000 0.918 4 L HN 0.617 nan 8.230 nan 0.000 0.445 5 V N -2.912 116.959 119.914 -0.073 0.000 2.453 5 V HA -0.309 3.811 4.120 0.000 0.000 0.252 5 V C 1.719 177.744 176.094 -0.116 0.000 1.068 5 V CA 2.492 64.747 62.300 -0.075 0.000 1.070 5 V CB -0.710 31.078 31.823 -0.059 0.000 0.664 5 V HN 0.467 nan 8.190 nan 0.000 0.461 6 D N 0.122 120.422 120.400 -0.168 0.000 2.240 6 D HA 0.019 4.659 4.640 0.000 0.000 0.206 6 D C 2.291 178.433 176.300 -0.264 0.000 0.963 6 D CA 1.530 55.330 54.000 -0.334 0.000 0.863 6 D CB -0.069 40.536 40.800 -0.326 0.000 0.973 6 D HN 0.569 nan 8.370 nan 0.000 0.501 7 T N -1.210 113.271 114.554 -0.121 0.000 2.896 7 T HA -0.105 4.245 4.350 0.000 0.000 0.263 7 T C 1.975 176.648 174.700 -0.044 0.000 1.050 7 T CA 1.213 63.291 62.100 -0.037 0.000 1.140 7 T CB -0.466 68.377 68.868 -0.042 0.000 0.877 7 T HN 0.066 nan 8.240 nan 0.000 0.457 8 T N 1.895 116.402 114.554 -0.078 0.000 2.653 8 T HA -0.196 4.154 4.350 0.000 0.000 0.268 8 T C 1.876 176.593 174.700 0.028 0.000 1.035 8 T CA 1.667 63.735 62.100 -0.054 0.000 1.154 8 T CB -0.370 68.471 68.868 -0.045 0.000 0.862 8 T HN 0.513 nan 8.240 nan 0.000 0.441 9 E N 0.048 120.265 120.200 0.028 0.000 2.118 9 E HA -0.124 4.226 4.350 0.000 0.000 0.195 9 E C 2.316 179.030 176.600 0.191 0.000 0.992 9 E CA 0.971 57.439 56.400 0.113 0.000 0.804 9 E CB -0.204 29.580 29.700 0.140 0.000 0.741 9 E HN 0.429 nan 8.360 nan 0.000 0.458 10 M N -0.286 119.427 119.600 0.188 0.000 2.132 10 M HA -0.162 4.318 4.480 0.000 0.000 0.263 10 M C 1.728 178.178 176.300 0.250 0.000 1.065 10 M CA 1.596 57.037 55.300 0.235 0.000 1.122 10 M CB -0.196 32.541 32.600 0.229 0.000 1.365 10 M HN 0.150 nan 8.290 nan 0.000 0.411 11 Y N -0.599 119.725 120.300 0.040 0.000 2.337 11 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 11 Y C 2.037 177.962 175.900 0.041 0.000 1.123 11 Y CA 0.639 58.760 58.100 0.034 0.000 1.201 11 Y CB -0.596 37.878 38.460 0.023 0.000 1.011 11 Y HN 0.118 nan 8.280 nan 0.000 0.545 12 L N -0.138 121.207 121.223 0.204 0.000 2.275 12 L HA -0.087 4.253 4.340 0.000 0.000 0.215 12 L C 2.329 179.275 176.870 0.128 0.000 1.119 12 L CA 1.322 56.247 54.840 0.142 0.000 0.790 12 L CB -0.511 41.610 42.059 0.103 0.000 0.919 12 L HN 0.029 nan 8.230 nan 0.000 0.443 13 R N -0.826 119.743 120.500 0.115 0.000 2.055 13 R HA -0.102 4.238 4.340 0.000 0.000 0.228 13 R C 2.213 178.559 176.300 0.076 0.000 1.143 13 R CA 1.862 58.002 56.100 0.067 0.000 0.945 13 R CB -0.784 29.538 30.300 0.036 0.000 0.841 13 R HN 0.566 nan 8.270 nan 0.000 0.429 14 T N -0.499 114.088 114.554 0.055 0.000 2.759 14 T HA -0.123 4.228 4.350 0.000 0.000 0.269 14 T C 2.082 176.813 174.700 0.052 0.000 1.042 14 T CA 1.358 63.472 62.100 0.023 0.000 1.140 14 T CB -0.465 68.377 68.868 -0.044 0.000 0.864 14 T HN 0.187 nan 8.240 nan 0.000 0.455 15 I N -0.360 120.261 120.570 0.085 0.000 2.286 15 I HA -0.084 4.087 4.170 0.000 0.000 0.248 15 I C 2.445 178.613 176.117 0.085 0.000 1.115 15 I CA 1.610 62.956 61.300 0.077 0.000 1.392 15 I CB -0.491 37.566 38.000 0.095 0.000 1.065 15 I HN 0.207 nan 8.210 nan 0.000 0.418 16 Y N 1.917 122.220 120.300 0.004 0.000 2.109 16 Y HA -0.238 4.312 4.550 0.000 0.000 0.285 16 Y C 2.446 178.336 175.900 -0.017 0.000 1.131 16 Y CA 1.698 59.796 58.100 -0.002 0.000 1.121 16 Y CB -0.243 38.218 38.460 -0.000 0.000 0.987 16 Y HN 0.122 nan 8.280 nan 0.000 0.495 17 E N 0.108 120.437 120.200 0.214 0.000 2.233 17 E HA -0.244 4.106 4.350 0.000 0.000 0.199 17 E C 2.076 178.676 176.600 -0.000 0.000 1.004 17 E CA 1.480 57.934 56.400 0.091 0.000 0.819 17 E CB -0.290 29.431 29.700 0.035 0.000 0.738 17 E HN 0.536 nan 8.360 nan 0.000 0.478 18 L N 0.380 121.594 121.223 -0.016 0.000 2.162 18 L HA -0.079 4.261 4.340 0.000 0.000 0.205 18 L C 2.310 179.143 176.870 -0.061 0.000 1.086 18 L CA 0.806 55.625 54.840 -0.036 0.000 0.778 18 L CB -0.265 41.776 42.059 -0.028 0.000 0.928 18 L HN 0.084 nan 8.230 nan 0.000 0.446 19 E N 0.314 120.458 120.200 -0.094 0.000 2.072 19 E HA -0.277 4.073 4.350 0.000 0.000 0.191 19 E C 1.987 178.495 176.600 -0.153 0.000 0.985 19 E CA 1.265 57.587 56.400 -0.130 0.000 0.801 19 E CB 0.056 29.650 29.700 -0.177 0.000 0.750 19 E HN 0.430 nan 8.360 nan 0.000 0.452 20 E N 1.220 121.297 120.200 -0.204 0.000 2.110 20 E HA -0.245 4.105 4.350 0.000 0.000 0.193 20 E C 1.970 178.522 176.600 -0.079 0.000 0.988 20 E CA 1.125 57.427 56.400 -0.164 0.000 0.804 20 E CB 0.039 29.638 29.700 -0.170 0.000 0.745 20 E HN 0.201 nan 8.360 nan 0.000 0.458 21 E N -0.808 119.355 120.200 -0.063 0.000 2.333 21 E HA -0.129 4.221 4.350 0.000 0.000 0.198 21 E C 0.955 177.530 176.600 -0.041 0.000 1.007 21 E CA 0.974 57.348 56.400 -0.043 0.000 0.845 21 E CB -0.043 29.633 29.700 -0.039 0.000 0.766 21 E HN 0.425 nan 8.360 nan 0.000 0.507 22 G N -0.515 108.254 108.800 -0.052 0.000 2.175 22 G HA2 -0.177 3.783 3.960 0.000 0.000 0.182 22 G HA3 -0.177 3.783 3.960 0.000 0.000 0.182 22 G C -0.129 174.746 174.900 -0.042 0.000 1.003 22 G CA 0.046 45.118 45.100 -0.047 0.000 0.666 22 G HN 0.175 nan 8.290 nan 0.000 0.506 23 V N 1.658 121.546 119.914 -0.044 0.000 2.667 23 V HA 0.689 4.809 4.120 0.000 0.000 0.308 23 V C 1.069 177.144 176.094 -0.032 0.000 1.048 23 V CA -0.139 62.141 62.300 -0.034 0.000 0.928 23 V CB 1.717 33.522 31.823 -0.031 0.000 1.004 23 V HN 0.774 nan 8.190 nan 0.000 0.444 24 T N 2.370 116.910 114.554 -0.024 0.000 2.738 24 T HA 0.087 4.437 4.350 0.000 0.000 0.277 24 T C -2.037 172.655 174.700 -0.014 0.000 0.981 24 T CA -0.751 61.339 62.100 -0.018 0.000 1.211 24 T CB 0.176 69.036 68.868 -0.013 0.000 0.932 24 T HN 0.559 nan 8.240 nan 0.000 0.522 25 P HA 0.169 nan 4.420 nan 0.000 0.256 25 P C -0.521 176.784 177.300 0.008 0.000 1.688 25 P CA -0.464 62.635 63.100 -0.001 0.000 1.162 25 P CB 0.180 31.884 31.700 0.006 0.000 1.870 26 L N 4.763 125.987 121.223 0.002 0.000 2.265 26 L HA 0.263 4.603 4.340 0.000 0.000 0.289 26 L C 1.607 178.481 176.870 0.007 0.000 1.033 26 L CA -0.618 54.225 54.840 0.005 0.000 0.814 26 L CB 1.275 43.332 42.059 -0.002 0.000 1.203 26 L HN 0.199 nan 8.230 nan 0.000 0.423 27 R N 3.232 123.745 120.500 0.020 0.000 2.159 27 R HA -0.290 4.050 4.340 0.000 0.000 0.252 27 R C 2.071 178.373 176.300 0.004 0.000 1.144 27 R CA 2.153 58.269 56.100 0.027 0.000 0.961 27 R CB -0.432 29.895 30.300 0.046 0.000 0.877 27 R HN 0.857 nan 8.270 nan 0.000 0.444 28 A N 1.337 124.158 122.820 0.002 0.000 1.903 28 A HA -0.263 4.058 4.320 0.000 0.000 0.219 28 A C 2.026 179.598 177.584 -0.020 0.000 1.191 28 A CA 1.846 53.880 52.037 -0.006 0.000 0.638 28 A CB -0.462 18.536 19.000 -0.004 0.000 0.823 28 A HN 0.168 nan 8.150 nan 0.000 0.451 29 R N -0.106 120.381 120.500 -0.021 0.000 2.096 29 R HA -0.141 4.199 4.340 0.000 0.000 0.240 29 R C 2.083 178.355 176.300 -0.047 0.000 1.139 29 R CA 1.767 57.849 56.100 -0.029 0.000 0.952 29 R CB -1.148 29.137 30.300 -0.026 0.000 0.854 29 R HN 0.735 nan 8.270 nan 0.000 0.436 30 I N 0.727 121.262 120.570 -0.059 0.000 2.163 30 I HA -0.160 4.010 4.170 0.000 0.000 0.240 30 I C 2.218 178.265 176.117 -0.117 0.000 1.081 30 I CA 1.362 62.595 61.300 -0.113 0.000 1.353 30 I CB -0.756 37.143 38.000 -0.167 0.000 1.054 30 I HN 0.037 nan 8.210 nan 0.000 0.407 31 A N 0.268 123.039 122.820 -0.082 0.000 2.292 31 A HA -0.163 4.157 4.320 0.000 0.000 0.209 31 A C 1.825 179.381 177.584 -0.047 0.000 1.209 31 A CA 1.500 53.500 52.037 -0.063 0.000 0.746 31 A CB -0.617 18.367 19.000 -0.027 0.000 0.764 31 A HN 0.448 nan 8.150 nan 0.000 0.492 32 E N -1.549 118.623 120.200 -0.048 0.000 2.399 32 E HA 0.118 4.468 4.350 0.000 0.000 0.205 32 E C 2.135 178.709 176.600 -0.043 0.000 0.906 32 E CA -0.039 56.339 56.400 -0.036 0.000 0.998 32 E CB 0.057 29.740 29.700 -0.028 0.000 1.002 32 E HN 0.254 nan 8.360 nan 0.000 0.501 33 R N 0.172 120.636 120.500 -0.060 0.000 2.062 33 R HA 0.071 4.411 4.340 0.000 0.000 0.231 33 R C 0.458 176.718 176.300 -0.067 0.000 1.136 33 R CA 0.775 56.837 56.100 -0.064 0.000 0.948 33 R CB -0.517 29.733 30.300 -0.082 0.000 0.845 33 R HN 0.174 nan 8.270 nan 0.000 0.430 34 L N 1.796 122.961 121.223 -0.098 0.000 2.343 34 L HA 0.197 4.537 4.340 0.000 0.000 0.275 34 L C 0.762 177.599 176.870 -0.057 0.000 1.056 34 L CA -0.634 54.149 54.840 -0.096 0.000 0.804 34 L CB 1.125 43.074 42.059 -0.183 0.000 1.203 34 L HN 0.007 nan 8.230 nan 0.000 0.440 35 E N 4.299 124.480 120.200 -0.031 0.000 1.814 35 E HA 0.187 4.537 4.350 0.000 0.000 0.264 35 E C -0.974 175.622 176.600 -0.007 0.000 1.179 35 E CA 0.093 56.485 56.400 -0.013 0.000 0.972 35 E CB 0.282 29.980 29.700 -0.003 0.000 1.077 35 E HN 0.481 nan 8.360 nan 0.000 0.417 36 Q N 0.771 120.563 119.800 -0.014 0.000 2.832 36 Q HA 0.352 4.692 4.340 0.000 0.000 0.322 36 Q C -1.414 174.587 176.000 0.001 0.000 0.842 36 Q CA -0.667 55.137 55.803 0.001 0.000 0.780 36 Q CB 1.610 30.340 28.738 -0.014 0.000 1.411 36 Q HN 0.399 nan 8.270 nan 0.000 0.490 37 S N -1.835 113.879 115.700 0.022 0.000 2.651 37 S HA 0.696 5.166 4.470 0.000 0.000 0.279 37 S C 0.417 175.040 174.600 0.038 0.000 1.148 37 S CA 0.255 58.469 58.200 0.023 0.000 0.837 37 S CB 1.366 64.581 63.200 0.024 0.000 1.138 37 S HN 0.717 nan 8.310 nan 0.000 0.478 38 G N 2.171 110.989 108.800 0.030 0.000 2.505 38 G HA2 0.039 3.999 3.960 0.000 0.000 0.214 38 G HA3 0.039 3.999 3.960 0.000 0.000 0.214 38 G C -1.163 173.764 174.900 0.045 0.000 1.237 38 G CA 1.080 46.202 45.100 0.037 0.000 0.802 38 G HN 0.639 nan 8.290 nan 0.000 0.549 39 P HA -0.321 nan 4.420 nan 0.000 0.225 39 P C 2.300 179.624 177.300 0.040 0.000 0.859 39 P CA 3.511 66.629 63.100 0.030 0.000 1.075 39 P CB -0.558 31.157 31.700 0.024 0.000 0.699 40 T N -3.658 110.928 114.554 0.055 0.000 2.770 40 T HA -0.079 4.271 4.350 0.000 0.000 0.263 40 T C 1.757 176.521 174.700 0.108 0.000 1.039 40 T CA 1.378 63.519 62.100 0.069 0.000 1.142 40 T CB -1.428 67.488 68.868 0.080 0.000 0.868 40 T HN -0.086 nan 8.240 nan 0.000 0.435 41 V N 1.972 121.985 119.914 0.165 0.000 2.660 41 V HA -0.178 3.942 4.120 0.000 0.000 0.257 41 V C 2.739 178.925 176.094 0.154 0.000 1.088 41 V CA 1.966 64.424 62.300 0.264 0.000 1.106 41 V CB -0.873 31.061 31.823 0.186 0.000 0.686 41 V HN 0.538 nan 8.190 nan 0.000 0.481 42 S N -1.260 114.487 115.700 0.078 0.000 2.501 42 S HA -0.053 4.417 4.470 0.000 0.000 0.220 42 S C 1.862 176.467 174.600 0.009 0.000 0.997 42 S CA 0.359 58.586 58.200 0.044 0.000 0.919 42 S CB 0.021 63.241 63.200 0.033 0.000 0.778 42 S HN 0.693 nan 8.310 nan 0.000 0.523 43 Q N 0.868 120.667 119.800 -0.001 0.000 2.119 43 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 43 Q C 2.023 177.972 176.000 -0.085 0.000 0.972 43 Q CA 1.694 57.478 55.803 -0.033 0.000 0.847 43 Q CB -0.639 28.085 28.738 -0.024 0.000 0.903 43 Q HN 0.523 nan 8.270 nan 0.000 0.433 44 T N 0.381 114.850 114.554 -0.142 0.000 2.812 44 T HA -0.051 4.299 4.350 0.000 0.000 0.264 44 T C 2.041 176.598 174.700 -0.239 0.000 1.042 44 T CA 1.100 63.005 62.100 -0.326 0.000 1.140 44 T CB -0.170 68.216 68.868 -0.803 0.000 0.870 44 T HN 0.032 nan 8.240 nan 0.000 0.445 45 V N 1.205 121.059 119.914 -0.101 0.000 3.235 45 V HA 0.185 4.305 4.120 0.000 0.000 0.259 45 V C 2.762 178.840 176.094 -0.026 0.000 1.133 45 V CA 0.789 63.069 62.300 -0.032 0.000 1.128 45 V CB -0.899 30.959 31.823 0.059 0.000 0.757 45 V HN 0.518 nan 8.190 nan 0.000 0.469 46 A N 0.651 123.453 122.820 -0.030 0.000 1.841 46 A HA -0.207 4.113 4.320 0.000 0.000 0.214 46 A C 2.355 179.918 177.584 -0.035 0.000 1.195 46 A CA 1.929 53.952 52.037 -0.024 0.000 0.611 46 A CB -0.538 18.450 19.000 -0.020 0.000 0.835 46 A HN 0.428 nan 8.150 nan 0.000 0.443 47 R N -1.076 119.392 120.500 -0.053 0.000 2.103 47 R HA -0.229 4.111 4.340 0.000 0.000 0.234 47 R C 2.317 178.585 176.300 -0.052 0.000 1.132 47 R CA 2.301 58.367 56.100 -0.057 0.000 0.925 47 R CB -0.470 29.782 30.300 -0.081 0.000 0.842 47 R HN 0.535 nan 8.270 nan 0.000 0.430 48 M N 0.979 120.537 119.600 -0.070 0.000 2.088 48 M HA -0.286 4.194 4.480 0.000 0.000 0.256 48 M C 2.225 178.508 176.300 -0.029 0.000 1.071 48 M CA 2.558 57.823 55.300 -0.057 0.000 1.097 48 M CB -0.278 32.279 32.600 -0.071 0.000 1.315 48 M HN 0.377 nan 8.290 nan 0.000 0.406 49 E N -0.445 119.742 120.200 -0.021 0.000 2.085 49 E HA -0.306 4.044 4.350 0.000 0.000 0.194 49 E C 2.124 178.719 176.600 -0.009 0.000 0.994 49 E CA 1.561 57.956 56.400 -0.008 0.000 0.801 49 E CB -0.686 29.013 29.700 -0.003 0.000 0.743 49 E HN 0.599 nan 8.360 nan 0.000 0.453 50 R N 0.959 121.451 120.500 -0.014 0.000 2.115 50 R HA -0.122 4.218 4.340 0.000 0.000 0.230 50 R C 1.179 177.471 176.300 -0.012 0.000 1.111 50 R CA 1.714 57.806 56.100 -0.012 0.000 0.976 50 R CB -0.115 30.176 30.300 -0.015 0.000 0.870 50 R HN 0.239 nan 8.270 nan 0.000 0.445 51 D N -0.520 119.870 120.400 -0.017 0.000 2.350 51 D HA -0.027 4.613 4.640 0.000 0.000 0.216 51 D C 0.984 177.279 176.300 -0.008 0.000 0.968 51 D CA 1.271 55.262 54.000 -0.015 0.000 0.894 51 D CB -0.045 40.743 40.800 -0.020 0.000 0.909 51 D HN 0.524 nan 8.370 nan 0.000 0.520 52 G N 0.494 109.291 108.800 -0.005 0.000 2.207 52 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 52 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 52 G C 0.635 175.538 174.900 0.006 0.000 1.053 52 G CA 0.107 45.208 45.100 0.001 0.000 0.764 52 G HN 0.379 nan 8.290 nan 0.000 0.495 53 L N -1.419 119.808 121.223 0.005 0.000 2.642 53 L HA 0.540 4.880 4.340 0.000 0.000 0.233 53 L C 0.973 177.857 176.870 0.023 0.000 1.077 53 L CA 0.523 55.372 54.840 0.014 0.000 0.879 53 L CB 0.900 42.965 42.059 0.010 0.000 1.151 53 L HN 0.371 nan 8.230 nan 0.000 0.495 54 V N -0.117 119.809 119.914 0.019 0.000 3.087 54 V HA 0.613 4.733 4.120 0.000 0.000 0.306 54 V C -1.645 174.459 176.094 0.017 0.000 1.187 54 V CA -0.523 61.792 62.300 0.025 0.000 0.999 54 V CB 3.069 34.911 31.823 0.033 0.000 1.049 54 V HN -0.232 nan 8.190 nan 0.000 0.431 55 V N 5.383 125.308 119.914 0.018 0.000 2.638 55 V HA 0.517 4.637 4.120 0.000 0.000 0.306 55 V C -0.407 175.695 176.094 0.015 0.000 1.052 55 V CA -0.571 61.737 62.300 0.013 0.000 0.885 55 V CB 2.214 34.044 31.823 0.011 0.000 0.999 55 V HN 0.781 nan 8.190 nan 0.000 0.424 56 V N 4.838 124.760 119.914 0.013 0.000 2.461 56 V HA 0.825 4.945 4.120 0.000 0.000 0.275 56 V C 0.542 176.642 176.094 0.010 0.000 1.047 56 V CA 0.627 62.936 62.300 0.014 0.000 0.955 56 V CB 0.959 32.790 31.823 0.014 0.000 0.988 56 V HN 1.115 nan 8.190 nan 0.000 0.471 57 A N 3.937 126.763 122.820 0.010 0.000 3.005 57 A HA 0.799 5.119 4.320 0.000 0.000 0.282 57 A C 0.921 178.509 177.584 0.006 0.000 1.218 57 A CA 0.352 52.393 52.037 0.007 0.000 0.703 57 A CB 0.766 19.769 19.000 0.006 0.000 1.387 57 A HN 0.780 nan 8.150 nan 0.000 0.592 58 S N -0.454 115.249 115.700 0.004 0.000 2.291 58 S HA 0.007 4.477 4.470 0.000 0.000 0.185 58 S C 1.324 175.925 174.600 0.002 0.000 0.996 58 S CA 1.308 59.510 58.200 0.003 0.000 0.997 58 S CB -0.921 62.280 63.200 0.002 0.000 0.899 58 S HN 0.653 nan 8.310 nan 0.000 0.493 59 D N 1.469 121.869 120.400 -0.000 0.000 2.248 59 D HA -0.135 4.505 4.640 0.000 0.000 0.245 59 D C 2.144 178.442 176.300 -0.003 0.000 1.217 59 D CA 1.246 55.245 54.000 -0.002 0.000 1.039 59 D CB -0.218 40.580 40.800 -0.003 0.000 1.615 59 D HN 0.249 nan 8.370 nan 0.000 0.568 60 R N 0.253 120.751 120.500 -0.005 0.000 2.237 60 R HA -0.058 4.282 4.340 0.000 0.000 0.219 60 R C 1.717 178.016 176.300 -0.002 0.000 1.080 60 R CA 0.851 56.947 56.100 -0.006 0.000 0.995 60 R CB -0.197 30.096 30.300 -0.011 0.000 0.875 60 R HN 0.343 nan 8.270 nan 0.000 0.462 61 S N -0.230 115.471 115.700 0.002 0.000 4.152 61 S HA -0.235 4.235 4.470 0.000 0.000 0.275 61 S C 0.174 174.780 174.600 0.010 0.000 1.862 61 S CA 1.061 59.264 58.200 0.006 0.000 4.243 61 S CB -1.407 61.798 63.200 0.009 0.000 0.213 61 S HN 0.307 nan 8.310 nan 0.000 0.454 62 L N 2.548 123.780 121.223 0.016 0.000 2.698 62 L HA 0.152 4.492 4.340 0.000 0.000 0.272 62 L C 0.445 177.328 176.870 0.021 0.000 1.154 62 L CA 0.671 55.525 54.840 0.023 0.000 0.964 62 L CB -0.186 41.894 42.059 0.036 0.000 1.272 62 L HN 0.499 nan 8.230 nan 0.000 0.483 63 Q N 4.379 124.191 119.800 0.020 0.000 2.372 63 Q HA 0.412 4.752 4.340 0.000 0.000 0.259 63 Q C -0.523 175.492 176.000 0.024 0.000 0.993 63 Q CA -0.274 55.540 55.803 0.018 0.000 0.854 63 Q CB 1.932 30.677 28.738 0.012 0.000 1.231 63 Q HN 0.571 nan 8.270 nan 0.000 0.462 64 M N 2.416 122.034 119.600 0.030 0.000 2.188 64 M HA 0.121 4.601 4.480 0.000 0.000 0.354 64 M C 0.648 176.967 176.300 0.031 0.000 1.342 64 M CA -0.143 55.180 55.300 0.038 0.000 1.117 64 M CB 0.583 33.217 32.600 0.056 0.000 1.670 64 M HN 0.611 nan 8.290 nan 0.000 0.466 65 T N 0.711 115.282 114.554 0.029 0.000 2.698 65 T HA 0.210 4.560 4.350 0.000 0.000 0.295 65 T C -1.951 172.765 174.700 0.026 0.000 1.007 65 T CA -1.364 60.750 62.100 0.023 0.000 0.980 65 T CB 0.075 68.954 68.868 0.019 0.000 1.036 65 T HN 0.399 nan 8.240 nan 0.000 0.526 66 P HA -0.023 nan 4.420 nan 0.000 0.216 66 P C 1.183 178.500 177.300 0.028 0.000 1.150 66 P CA 1.112 64.226 63.100 0.024 0.000 0.837 66 P CB -0.295 31.417 31.700 0.019 0.000 0.786 67 T N -2.608 111.961 114.554 0.024 0.000 3.169 67 T HA 0.201 4.551 4.350 0.000 0.000 0.250 67 T C 1.677 176.394 174.700 0.028 0.000 1.111 67 T CA 0.698 62.812 62.100 0.023 0.000 1.010 67 T CB -0.292 68.586 68.868 0.016 0.000 0.984 67 T HN 0.160 nan 8.240 nan 0.000 0.537 68 G N 1.390 110.212 108.800 0.035 0.000 2.662 68 G HA2 0.069 4.029 3.960 0.000 0.000 0.207 68 G HA3 0.069 4.029 3.960 0.000 0.000 0.207 68 G C 1.561 176.499 174.900 0.064 0.000 1.154 68 G CA -0.238 44.889 45.100 0.046 0.000 0.837 68 G HN 0.198 nan 8.290 nan 0.000 0.580 69 R N 0.937 121.478 120.500 0.069 0.000 2.147 69 R HA -0.077 4.263 4.340 0.000 0.000 0.225 69 R C 3.065 179.414 176.300 0.081 0.000 1.120 69 R CA 2.324 58.481 56.100 0.095 0.000 0.891 69 R CB -1.375 28.976 30.300 0.084 0.000 0.822 69 R HN 0.426 nan 8.270 nan 0.000 0.433 70 T N -0.293 114.296 114.554 0.059 0.000 2.774 70 T HA -0.280 4.070 4.350 0.000 0.000 0.264 70 T C 1.643 176.363 174.700 0.034 0.000 1.037 70 T CA 1.885 64.010 62.100 0.043 0.000 1.152 70 T CB -0.431 68.456 68.868 0.033 0.000 0.842 70 T HN 0.216 nan 8.240 nan 0.000 0.483 71 L N 0.963 122.208 121.223 0.037 0.000 2.202 71 L HA 0.582 4.922 4.340 0.000 0.000 0.205 71 L C 2.668 179.555 176.870 0.028 0.000 1.083 71 L CA 1.400 56.259 54.840 0.031 0.000 0.790 71 L CB -0.996 41.082 42.059 0.032 0.000 0.942 71 L HN 0.304 nan 8.230 nan 0.000 0.452 72 A N -1.477 121.367 122.820 0.041 0.000 2.067 72 A HA -0.035 4.285 4.320 0.000 0.000 0.217 72 A C 2.080 179.596 177.584 -0.112 0.000 1.156 72 A CA 1.448 53.492 52.037 0.012 0.000 0.683 72 A CB -0.955 18.100 19.000 0.091 0.000 0.808 72 A HN 0.472 nan 8.150 nan 0.000 0.455 73 T N 0.627 115.147 114.554 -0.056 0.000 2.720 73 T HA -0.106 4.244 4.350 0.000 0.000 0.268 73 T C 2.226 176.843 174.700 -0.138 0.000 1.037 73 T CA 1.650 63.681 62.100 -0.115 0.000 1.144 73 T CB -0.425 68.465 68.868 0.036 0.000 0.864 73 T HN 0.594 nan 8.240 nan 0.000 0.444 74 A N 1.406 124.191 122.820 -0.059 0.000 1.835 74 A HA -0.077 4.243 4.320 0.000 0.000 0.215 74 A C 2.600 180.166 177.584 -0.030 0.000 1.199 74 A CA 1.823 53.842 52.037 -0.030 0.000 0.615 74 A CB -1.248 17.753 19.000 0.002 0.000 0.838 74 A HN 0.326 nan 8.150 nan 0.000 0.444 75 V N -0.626 119.280 119.914 -0.014 0.000 2.363 75 V HA -0.367 3.753 4.120 0.000 0.000 0.254 75 V C 2.575 178.661 176.094 -0.014 0.000 1.074 75 V CA 2.707 65.012 62.300 0.007 0.000 1.069 75 V CB -0.865 30.979 31.823 0.035 0.000 0.659 75 V HN 0.629 nan 8.190 nan 0.000 0.455 76 M N 0.370 119.902 119.600 -0.114 0.000 2.123 76 M HA -0.069 4.411 4.480 0.000 0.000 0.263 76 M C 2.316 178.567 176.300 -0.082 0.000 1.069 76 M CA 1.735 56.927 55.300 -0.181 0.000 1.133 76 M CB -0.537 31.723 32.600 -0.567 0.000 1.356 76 M HN 0.339 nan 8.290 nan 0.000 0.415 77 R N -0.199 120.247 120.500 -0.089 0.000 2.148 77 R HA -0.135 4.205 4.340 0.000 0.000 0.223 77 R C 1.920 178.222 176.300 0.003 0.000 1.088 77 R CA 1.598 57.682 56.100 -0.026 0.000 0.985 77 R CB -0.685 29.603 30.300 -0.020 0.000 0.880 77 R HN 0.282 nan 8.270 nan 0.000 0.451 78 K N 0.402 120.806 120.400 0.006 0.000 2.057 78 K HA -0.189 4.131 4.320 0.000 0.000 0.207 78 K C 2.045 178.649 176.600 0.006 0.000 1.049 78 K CA 1.859 58.156 56.287 0.017 0.000 0.931 78 K CB -0.404 32.110 32.500 0.023 0.000 0.714 78 K HN 0.411 nan 8.250 nan 0.000 0.440 79 H N -0.614 118.422 119.070 -0.056 0.000 2.395 79 H HA 0.127 4.684 4.556 0.000 0.000 0.299 79 H C 1.636 176.945 175.328 -0.032 0.000 1.070 79 H CA 1.552 57.562 56.048 -0.064 0.000 1.356 79 H CB 0.320 30.031 29.762 -0.084 0.000 1.401 79 H HN 0.067 nan 8.280 nan 0.000 0.524 80 R N -0.779 119.771 120.500 0.084 0.000 2.210 80 R HA -0.008 4.332 4.340 0.000 0.000 0.203 80 R C 1.202 177.516 176.300 0.023 0.000 1.010 80 R CA 0.292 56.438 56.100 0.077 0.000 1.008 80 R CB 0.288 30.642 30.300 0.089 0.000 0.923 80 R HN 0.245 nan 8.270 nan 0.000 0.469 81 L N -0.400 120.822 121.223 -0.002 0.000 2.202 81 L HA 0.146 4.486 4.340 0.000 0.000 0.205 81 L C 2.143 178.990 176.870 -0.038 0.000 1.083 81 L CA 1.323 56.157 54.840 -0.009 0.000 0.790 81 L CB -0.613 41.449 42.059 0.006 0.000 0.942 81 L HN 0.037 nan 8.230 nan 0.000 0.452 82 A N -1.015 121.762 122.820 -0.071 0.000 2.016 82 A HA -0.112 4.208 4.320 0.000 0.000 0.217 82 A C 1.331 178.777 177.584 -0.231 0.000 1.162 82 A CA 0.444 52.408 52.037 -0.122 0.000 0.662 82 A CB -0.412 18.529 19.000 -0.099 0.000 0.812 82 A HN 0.414 nan 8.150 nan 0.000 0.450 83 E N 0.066 120.144 120.200 -0.205 0.000 1.986 83 E HA 0.396 4.747 4.350 0.000 0.000 0.264 83 E C 0.194 176.771 176.600 -0.038 0.000 1.023 83 E CA -0.413 55.900 56.400 -0.145 0.000 0.834 83 E CB -0.019 29.593 29.700 -0.147 0.000 1.111 83 E HN 0.405 nan 8.360 nan 0.000 0.417 84 R N 1.604 122.059 120.500 -0.074 0.000 1.588 84 R HA -0.132 4.208 4.340 0.000 0.000 0.030 84 R C 1.778 178.030 176.300 -0.079 0.000 0.822 84 R CA 0.795 56.863 56.100 -0.053 0.000 3.551 84 R CB -1.246 29.037 30.300 -0.027 0.000 0.709 84 R HN 0.464 nan 8.270 nan 0.000 0.583 85 L N 2.461 123.626 121.223 -0.095 0.000 2.012 85 L HA -0.015 4.325 4.340 0.000 0.000 0.210 85 L C 1.917 178.687 176.870 -0.165 0.000 1.073 85 L CA 2.039 56.820 54.840 -0.098 0.000 0.748 85 L CB -0.726 41.289 42.059 -0.072 0.000 0.891 85 L HN 0.306 nan 8.230 nan 0.000 0.431 86 L N -0.602 120.449 121.223 -0.286 0.000 2.362 86 L HA -0.081 4.259 4.340 0.000 0.000 0.219 86 L C 1.887 178.657 176.870 -0.165 0.000 1.134 86 L CA 1.221 55.876 54.840 -0.308 0.000 0.807 86 L CB -1.245 40.553 42.059 -0.434 0.000 0.927 86 L HN 0.464 nan 8.230 nan 0.000 0.447 87 T N -2.847 111.634 114.554 -0.123 0.000 3.395 87 T HA -0.059 4.291 4.350 0.000 0.000 0.230 87 T C 1.463 176.117 174.700 -0.077 0.000 0.958 87 T CA 0.121 62.168 62.100 -0.090 0.000 1.377 87 T CB -0.351 68.467 68.868 -0.083 0.000 1.124 87 T HN 0.098 nan 8.240 nan 0.000 0.425 88 D N 0.927 121.286 120.400 -0.068 0.000 2.172 88 D HA -0.107 4.533 4.640 0.000 0.000 0.196 88 D C 1.828 178.103 176.300 -0.041 0.000 0.999 88 D CA 1.215 55.184 54.000 -0.052 0.000 0.856 88 D CB -0.033 40.740 40.800 -0.045 0.000 0.934 88 D HN 0.354 nan 8.370 nan 0.000 0.453 89 I N -0.562 119.982 120.570 -0.043 0.000 3.025 89 I HA -0.139 4.031 4.170 0.000 0.000 0.236 89 I C 2.017 178.115 176.117 -0.032 0.000 1.063 89 I CA -0.013 61.270 61.300 -0.029 0.000 1.476 89 I CB -0.004 37.984 38.000 -0.021 0.000 1.331 89 I HN -0.126 nan 8.210 nan 0.000 0.457 90 I N 0.936 121.478 120.570 -0.046 0.000 2.500 90 I HA 0.065 4.235 4.170 0.000 0.000 0.252 90 I C 1.586 177.681 176.117 -0.037 0.000 1.142 90 I CA 0.680 61.960 61.300 -0.034 0.000 1.451 90 I CB -1.090 36.888 38.000 -0.037 0.000 1.093 90 I HN 0.474 nan 8.210 nan 0.000 0.430 91 G N 0.868 109.637 108.800 -0.052 0.000 2.142 91 G HA2 -0.235 3.725 3.960 0.000 0.000 0.225 91 G HA3 -0.235 3.725 3.960 0.000 0.000 0.225 91 G C 0.349 175.225 174.900 -0.041 0.000 1.015 91 G CA -0.220 44.853 45.100 -0.045 0.000 0.716 91 G HN 0.298 nan 8.290 nan 0.000 0.508 92 L N 0.347 121.539 121.223 -0.052 0.000 2.559 92 L HA 0.031 4.371 4.340 0.000 0.000 0.282 92 L C 1.934 178.789 176.870 -0.026 0.000 1.232 92 L CA 0.968 55.783 54.840 -0.042 0.000 0.885 92 L CB 0.400 42.418 42.059 -0.068 0.000 1.131 92 L HN 0.420 nan 8.230 nan 0.000 0.498 93 D N 2.958 123.351 120.400 -0.011 0.000 2.667 93 D HA -0.285 4.355 4.640 0.000 0.000 0.205 93 D C 1.302 177.604 176.300 0.004 0.000 1.040 93 D CA 1.327 55.326 54.000 -0.002 0.000 0.980 93 D CB 0.239 41.044 40.800 0.008 0.000 0.855 93 D HN 0.465 nan 8.370 nan 0.000 0.472 94 I N -2.064 118.513 120.570 0.011 0.000 1.557 94 I HA -0.500 3.670 4.170 0.000 0.000 0.310 94 I C 1.439 177.617 176.117 0.102 0.000 3.209 94 I CA 1.561 62.885 61.300 0.041 0.000 1.061 94 I CB -2.027 35.961 38.000 -0.019 0.000 2.593 94 I HN 0.294 nan 8.210 nan 0.000 0.697 95 N N 1.064 119.837 118.700 0.123 0.000 1.775 95 N HA -0.343 4.397 4.740 0.000 0.000 0.130 95 N C 1.131 176.704 175.510 0.105 0.000 0.499 95 N CA 3.170 56.293 53.050 0.121 0.000 0.818 95 N CB -0.675 37.855 38.487 0.072 0.000 0.761 95 N HN 0.559 nan 8.380 nan 0.000 1.343 96 K N 0.192 120.634 120.400 0.070 0.000 1.985 96 K HA -0.031 4.289 4.320 0.000 0.000 0.210 96 K C 1.918 178.540 176.600 0.037 0.000 1.047 96 K CA 1.485 57.798 56.287 0.043 0.000 0.932 96 K CB -0.503 32.011 32.500 0.023 0.000 0.716 96 K HN 0.045 nan 8.250 nan 0.000 0.439 97 V N 1.225 121.168 119.914 0.048 0.000 2.352 97 V HA -0.376 3.744 4.120 0.000 0.000 0.266 97 V C 2.276 178.375 176.094 0.009 0.000 1.117 97 V CA 2.551 64.873 62.300 0.038 0.000 1.109 97 V CB -0.754 31.174 31.823 0.175 0.000 0.705 97 V HN 0.467 nan 8.190 nan 0.000 0.455 98 H N -0.254 118.777 119.070 -0.065 0.000 2.388 98 H HA -0.019 4.537 4.556 0.000 0.000 0.304 98 H C 1.927 177.221 175.328 -0.056 0.000 1.049 98 H CA 1.726 57.687 56.048 -0.145 0.000 1.371 98 H CB -0.194 29.392 29.762 -0.294 0.000 1.436 98 H HN 0.477 nan 8.280 nan 0.000 0.544 99 D N 0.175 120.533 120.400 -0.069 0.000 2.218 99 D HA -0.125 4.515 4.640 0.000 0.000 0.204 99 D C 1.838 178.075 176.300 -0.104 0.000 0.976 99 D CA 1.224 55.168 54.000 -0.094 0.000 0.853 99 D CB 0.118 40.935 40.800 0.029 0.000 0.939 99 D HN 0.507 nan 8.370 nan 0.000 0.481 100 E N -0.210 119.936 120.200 -0.090 0.000 2.102 100 E HA 0.062 4.412 4.350 0.000 0.000 0.190 100 E C 1.968 178.499 176.600 -0.116 0.000 0.971 100 E CA 0.351 56.716 56.400 -0.059 0.000 0.821 100 E CB 0.091 29.745 29.700 -0.076 0.000 0.777 100 E HN 0.218 nan 8.360 nan 0.000 0.460 101 A N 0.292 122.948 122.820 -0.274 0.000 2.168 101 A HA -0.108 4.212 4.320 0.000 0.000 0.215 101 A C 2.218 179.594 177.584 -0.347 0.000 1.152 101 A CA 0.454 52.259 52.037 -0.386 0.000 0.716 101 A CB -0.609 18.061 19.000 -0.551 0.000 0.794 101 A HN 0.334 nan 8.150 nan 0.000 0.465 102 C N -0.829 118.341 119.300 -0.217 0.000 2.432 102 C HA -0.023 4.437 4.460 0.000 0.000 0.282 102 C C 2.802 177.747 174.990 -0.074 0.000 1.388 102 C CA 0.978 59.950 59.018 -0.078 0.000 1.777 102 C CB -1.239 26.385 27.740 -0.193 0.000 1.882 102 C HN 0.631 nan 8.230 nan 0.000 0.520 103 R N -1.544 118.961 120.500 0.009 0.000 2.074 103 R HA 0.002 4.342 4.340 0.000 0.000 0.218 103 R C 1.953 178.349 176.300 0.160 0.000 1.137 103 R CA 0.979 57.141 56.100 0.103 0.000 0.998 103 R CB -0.474 29.924 30.300 0.162 0.000 0.895 103 R HN 0.423 nan 8.270 nan 0.000 0.442 104 W N 2.884 124.114 121.300 -0.118 0.000 2.387 104 W HA -0.145 4.515 4.660 -0.000 0.000 0.272 104 W C 1.628 178.072 176.519 -0.125 0.000 1.224 104 W CA 1.263 58.548 57.345 -0.100 0.000 1.210 104 W CB -0.468 28.933 29.460 -0.097 0.000 1.125 104 W HN 0.341 nan 8.180 nan 0.000 0.572 105 E N -0.917 119.278 120.200 -0.008 0.000 2.526 105 E HA -0.203 4.147 4.350 0.000 0.000 0.205 105 E C 0.739 177.223 176.600 -0.193 0.000 1.104 105 E CA 1.509 57.838 56.400 -0.118 0.000 0.899 105 E CB -0.692 28.925 29.700 -0.139 0.000 0.838 105 E HN 0.492 nan 8.360 nan 0.000 0.564 106 H N -1.315 117.798 119.070 0.072 0.000 3.440 106 H HA 0.140 4.696 4.556 0.000 0.000 0.259 106 H C 1.138 176.472 175.328 0.010 0.000 1.120 106 H CA 0.379 56.450 56.048 0.037 0.000 1.191 106 H CB 1.462 31.243 29.762 0.032 0.000 1.537 106 H HN 0.213 nan 8.280 nan 0.000 0.547 107 V N -1.739 118.236 119.914 0.101 0.000 3.605 107 V HA 0.231 4.351 4.120 0.000 0.000 0.284 107 V C 0.606 176.701 176.094 0.002 0.000 1.386 107 V CA -0.182 62.124 62.300 0.011 0.000 1.053 107 V CB 0.141 31.913 31.823 -0.086 0.000 0.857 107 V HN 0.138 nan 8.190 nan 0.000 0.436 108 M N 2.454 122.084 119.600 0.050 0.000 2.255 108 M HA 0.544 5.024 4.480 0.000 0.000 0.336 108 M C 0.260 176.584 176.300 0.041 0.000 1.135 108 M CA 0.204 55.540 55.300 0.059 0.000 1.145 108 M CB 1.524 34.183 32.600 0.099 0.000 1.473 108 M HN 0.524 nan 8.290 nan 0.000 0.462 109 S N 1.325 117.045 115.700 0.034 0.000 2.600 109 S HA 0.376 4.846 4.470 0.000 0.000 0.300 109 S C -0.041 174.575 174.600 0.026 0.000 1.087 109 S CA -0.791 57.424 58.200 0.025 0.000 0.965 109 S CB 1.540 64.748 63.200 0.013 0.000 1.089 109 S HN 0.809 nan 8.310 nan 0.000 0.496 110 D N 1.429 121.842 120.400 0.022 0.000 2.133 110 D HA -0.122 4.518 4.640 0.000 0.000 0.192 110 D C 1.571 177.882 176.300 0.018 0.000 1.001 110 D CA 2.139 56.150 54.000 0.019 0.000 0.844 110 D CB -0.135 40.675 40.800 0.017 0.000 0.944 110 D HN 0.778 nan 8.370 nan 0.000 0.447 111 E N -0.105 120.104 120.200 0.015 0.000 2.072 111 E HA -0.090 4.260 4.350 0.000 0.000 0.191 111 E C 2.130 178.740 176.600 0.018 0.000 0.985 111 E CA 0.358 56.767 56.400 0.014 0.000 0.801 111 E CB -0.208 29.498 29.700 0.010 0.000 0.750 111 E HN 0.057 nan 8.360 nan 0.000 0.452 112 V N 1.255 121.182 119.914 0.021 0.000 2.688 112 V HA -0.271 3.849 4.120 0.000 0.000 0.256 112 V C 1.831 177.945 176.094 0.034 0.000 1.084 112 V CA 1.714 64.033 62.300 0.031 0.000 1.103 112 V CB -0.393 31.455 31.823 0.042 0.000 0.688 112 V HN 0.273 nan 8.190 nan 0.000 0.480 113 E N -0.369 119.848 120.200 0.029 0.000 2.028 113 E HA -0.162 4.188 4.350 0.000 0.000 0.190 113 E C 2.490 179.102 176.600 0.021 0.000 0.984 113 E CA 0.941 57.356 56.400 0.026 0.000 0.800 113 E CB -0.165 29.549 29.700 0.022 0.000 0.758 113 E HN 0.500 nan 8.360 nan 0.000 0.448 114 R N 0.664 121.175 120.500 0.018 0.000 2.103 114 R HA -0.157 4.183 4.340 0.000 0.000 0.242 114 R C 2.342 178.652 176.300 0.016 0.000 1.142 114 R CA 1.208 57.317 56.100 0.016 0.000 0.960 114 R CB -0.245 30.063 30.300 0.014 0.000 0.858 114 R HN 0.072 nan 8.270 nan 0.000 0.439 115 R N 0.936 121.447 120.500 0.018 0.000 2.115 115 R HA -0.167 4.173 4.340 0.000 0.000 0.239 115 R C 2.345 178.656 176.300 0.020 0.000 1.133 115 R CA 1.494 57.606 56.100 0.019 0.000 0.935 115 R CB -1.195 29.120 30.300 0.024 0.000 0.853 115 R HN 0.320 nan 8.270 nan 0.000 0.433 116 L N 0.681 121.918 121.223 0.023 0.000 2.265 116 L HA -0.088 4.252 4.340 0.000 0.000 0.215 116 L C 2.517 179.396 176.870 0.015 0.000 1.117 116 L CA 0.476 55.328 54.840 0.020 0.000 0.782 116 L CB -0.339 41.735 42.059 0.025 0.000 0.914 116 L HN 0.005 nan 8.230 nan 0.000 0.441 117 V N -0.049 119.873 119.914 0.014 0.000 2.407 117 V HA -0.213 3.907 4.120 0.000 0.000 0.245 117 V C 2.319 178.419 176.094 0.010 0.000 1.041 117 V CA 1.656 63.963 62.300 0.012 0.000 1.040 117 V CB -0.058 31.773 31.823 0.013 0.000 0.671 117 V HN 0.391 nan 8.190 nan 0.000 0.455 118 K N -0.921 119.485 120.400 0.011 0.000 2.366 118 K HA 0.010 4.330 4.320 0.000 0.000 0.198 118 K C 1.599 178.204 176.600 0.009 0.000 1.044 118 K CA 0.888 57.180 56.287 0.009 0.000 0.973 118 K CB 0.242 32.748 32.500 0.009 0.000 0.767 118 K HN 0.377 nan 8.250 nan 0.000 0.475 119 V N 0.590 120.510 119.914 0.010 0.000 3.431 119 V HA 0.096 4.216 4.120 0.000 0.000 0.253 119 V C 0.703 176.801 176.094 0.005 0.000 1.184 119 V CA 0.169 62.474 62.300 0.009 0.000 1.104 119 V CB 0.166 31.996 31.823 0.012 0.000 0.799 119 V HN 0.142 nan 8.190 nan 0.000 0.462 120 L N 0.370 121.596 121.223 0.004 0.000 2.379 120 L HA 0.417 4.757 4.340 0.000 0.000 0.269 120 L C 0.558 177.428 176.870 -0.001 0.000 1.084 120 L CA -0.352 54.488 54.840 -0.000 0.000 0.802 120 L CB 1.287 43.345 42.059 -0.002 0.000 1.175 120 L HN -0.071 nan 8.230 nan 0.000 0.448 121 K N 2.519 122.916 120.400 -0.005 0.000 2.758 121 K HA 0.264 4.584 4.320 0.000 0.000 0.250 121 K C -1.543 175.053 176.600 -0.007 0.000 1.268 121 K CA 0.092 56.376 56.287 -0.006 0.000 1.228 121 K CB -0.426 32.069 32.500 -0.009 0.000 1.715 121 K HN 0.537 nan 8.250 nan 0.000 0.334 122 D N -0.804 119.594 120.400 -0.003 0.000 8.290 122 D HA -0.144 4.496 4.640 0.000 0.000 0.247 122 D C -0.854 175.447 176.300 0.001 0.000 2.294 122 D CA 0.081 54.080 54.000 -0.002 0.000 2.235 122 D CB -0.544 40.252 40.800 -0.006 0.000 0.953 122 D HN 0.028 nan 8.370 nan 0.000 0.497 123 V N 2.675 122.594 119.914 0.007 0.000 4.628 123 V HA 0.510 4.630 4.120 0.000 0.000 0.179 123 V C 1.527 177.631 176.094 0.017 0.000 1.095 123 V CA 1.692 63.999 62.300 0.012 0.000 1.467 123 V CB 0.290 32.120 31.823 0.012 0.000 2.058 123 V HN 1.089 nan 8.190 nan 0.000 0.397 124 S N 0.814 116.527 115.700 0.022 0.000 2.859 124 S HA -0.250 4.220 4.470 0.000 0.000 0.245 124 S C 0.508 175.130 174.600 0.036 0.000 1.352 124 S CA 1.936 60.152 58.200 0.026 0.000 2.857 124 S CB -1.002 62.209 63.200 0.019 0.000 1.421 124 S HN 1.053 nan 8.310 nan 0.000 0.495 125 R N 2.151 122.673 120.500 0.037 0.000 2.740 125 R HA 0.696 5.036 4.340 0.000 0.000 0.273 125 R C -0.584 175.755 176.300 0.065 0.000 0.998 125 R CA -0.083 56.049 56.100 0.053 0.000 0.900 125 R CB 1.138 31.462 30.300 0.040 0.000 1.223 125 R HN 0.615 nan 8.270 nan 0.000 0.466 126 S N 1.231 116.998 115.700 0.112 0.000 2.585 126 S HA 0.189 4.659 4.470 0.000 0.000 0.273 126 S C -1.304 173.378 174.600 0.138 0.000 1.339 126 S CA -0.842 57.467 58.200 0.180 0.000 1.028 126 S CB 0.806 64.180 63.200 0.291 0.000 0.906 126 S HN 0.619 nan 8.310 nan 0.000 0.528 127 P HA -0.126 nan 4.420 nan 0.000 0.224 127 P C 0.306 177.329 177.300 -0.461 0.000 1.142 127 P CA 1.160 64.119 63.100 -0.235 0.000 0.778 127 P CB -0.264 31.237 31.700 -0.333 0.000 0.764 128 F N 0.262 120.212 119.950 0.001 0.000 2.701 128 F HA 0.410 4.937 4.527 -0.000 0.000 0.295 128 F C 1.851 177.652 175.800 0.001 0.000 1.165 128 F CA 0.318 58.317 58.000 -0.002 0.000 1.399 128 F CB -0.854 38.144 39.000 -0.003 0.000 0.996 128 F HN 0.010 nan 8.300 nan 0.000 0.513 129 G N 1.752 110.595 108.800 0.071 0.000 2.749 129 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 129 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 129 G C -0.261 174.699 174.900 0.100 0.000 1.364 129 G CA -0.445 44.693 45.100 0.064 0.000 0.888 129 G HN 1.364 nan 8.290 nan 0.000 0.566 130 N N -2.473 116.273 118.700 0.076 0.000 4.257 130 N HA -0.007 4.733 4.740 0.000 0.000 0.328 130 N C -2.490 173.077 175.510 0.095 0.000 2.076 130 N CA 1.040 54.139 53.050 0.081 0.000 3.019 130 N CB -0.967 37.572 38.487 0.087 0.000 0.311 130 N HN 0.840 nan 8.380 nan 0.000 0.810 131 P HA 0.483 nan 4.420 nan 0.000 0.285 131 P C -0.460 176.899 177.300 0.097 0.000 1.269 131 P CA -0.623 62.529 63.100 0.086 0.000 0.844 131 P CB 0.838 32.584 31.700 0.078 0.000 1.094 132 I N 3.537 124.150 120.570 0.072 0.000 2.321 132 I HA 0.249 4.419 4.170 0.000 0.000 0.291 132 I C -0.699 175.448 176.117 0.051 0.000 0.998 132 I CA -1.874 59.458 61.300 0.054 0.000 1.227 132 I CB 1.582 39.607 38.000 0.042 0.000 1.368 132 I HN 0.346 nan 8.210 nan 0.000 0.466 133 P HA 0.049 nan 4.420 nan 0.000 0.204 133 P C 0.785 178.106 177.300 0.035 0.000 1.214 133 P CA 0.336 63.468 63.100 0.054 0.000 0.902 133 P CB -0.092 31.658 31.700 0.082 0.000 0.733 134 G N 2.022 110.835 108.800 0.021 0.000 2.349 134 G HA2 -0.021 3.939 3.960 0.000 0.000 0.279 134 G HA3 -0.021 3.939 3.960 0.000 0.000 0.279 134 G C 1.097 176.009 174.900 0.020 0.000 0.739 134 G CA 0.223 45.335 45.100 0.020 0.000 1.132 134 G HN 0.563 nan 8.290 nan 0.000 0.306 135 L N 0.746 121.983 121.223 0.023 0.000 2.492 135 L HA 0.291 4.631 4.340 0.000 0.000 0.223 135 L C 0.945 177.825 176.870 0.017 0.000 1.132 135 L CA 0.008 54.860 54.840 0.020 0.000 0.850 135 L CB -0.013 42.058 42.059 0.021 0.000 0.966 135 L HN 0.317 nan 8.230 nan 0.000 0.454 136 D N 0.000 120.411 120.400 0.018 0.000 6.856 136 D HA 0.000 4.640 4.640 0.000 0.000 0.175 136 D CA 0.000 54.010 54.000 0.016 0.000 0.868 136 D CB 0.000 40.810 40.800 0.016 0.000 0.688 136 D HN 0.000 nan 8.370 nan 0.000 0.683