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 3p01_1_A DATA FIRST_RESID 137 DATA SEQUENCE QRAAETYDLL KQRTEELRRA NAQXSLLTVL VQVTQASNSL EAILTPIATA DATA SEQUENCE FAESFAVNAC ILQXLEGQTL STIQGFYSQQ GTVNNWLNQD PLTNEAIATG DATA SEQUENCE QIQVAANIAK DPKLASISQY QDNGIQSHVV IPITYRNEXL GVLSLQWQQP DATA SEQUENCE ISLREDELTL IHLSAQLVAI ALTSSRCS 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 137 Q HA 0.000 nan 4.340 nan 0.000 0.214 137 Q C 0.000 176.000 176.000 0.000 0.000 1.003 137 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 137 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 138 R N -0.219 120.282 120.500 0.000 0.000 2.328 138 R HA 0.463 4.803 4.340 0.000 0.000 0.207 138 R C 2.003 178.303 176.300 0.000 0.000 1.056 138 R CA 2.467 58.567 56.100 0.000 0.000 1.016 138 R CB -0.919 29.381 30.300 0.000 0.000 0.872 138 R HN 1.995 nan 8.270 nan 0.000 0.471 139 A N -0.423 122.398 122.820 0.000 0.000 2.208 139 A HA 0.529 4.849 4.320 0.000 0.000 0.209 139 A C 2.411 179.995 177.584 0.000 0.000 1.161 139 A CA 0.895 52.932 52.037 0.000 0.000 0.782 139 A CB -0.082 18.918 19.000 0.000 0.000 0.816 139 A HN 0.737 nan 8.150 nan 0.000 0.477 140 A N -0.839 121.981 122.820 0.000 0.000 2.095 140 A HA 0.398 4.718 4.320 0.000 0.000 0.212 140 A C 1.683 179.267 177.584 0.000 0.000 1.162 140 A CA 1.206 53.243 52.037 0.000 0.000 0.753 140 A CB -0.292 18.708 19.000 0.000 0.000 0.840 140 A HN 0.598 nan 8.150 nan 0.000 0.468 141 E N -0.171 120.030 120.200 0.000 0.000 2.403 141 E HA 0.227 4.577 4.350 0.000 0.000 0.187 141 E C 1.163 177.763 176.600 0.000 0.000 1.073 141 E CA 0.854 57.254 56.400 0.000 0.000 0.888 141 E CB -1.027 28.674 29.700 0.000 0.000 1.035 141 E HN 0.510 nan 8.360 nan 0.000 0.471 142 T N -2.185 112.369 114.554 0.000 0.000 3.000 142 T HA 0.204 4.554 4.350 0.000 0.000 0.248 142 T C 2.111 176.811 174.700 -0.000 0.000 1.034 142 T CA 0.779 62.879 62.100 -0.000 0.000 1.060 142 T CB -0.039 68.829 68.868 -0.000 0.000 0.983 142 T HN 0.695 nan 8.240 nan 0.000 0.482 143 Y N 1.267 121.567 120.300 -0.000 0.000 2.314 143 Y HA 0.084 4.634 4.550 0.000 0.000 0.293 143 Y C 2.479 178.378 175.900 -0.000 0.000 1.129 143 Y CA 1.399 59.499 58.100 -0.000 0.000 1.201 143 Y CB -1.529 36.931 38.460 -0.000 0.000 0.999 143 Y HN 0.549 nan 8.280 nan 0.000 0.541 144 D N -0.125 120.275 120.400 0.000 0.000 2.264 144 D HA 0.144 4.784 4.640 0.000 0.000 0.208 144 D C 1.875 178.175 176.300 0.000 0.000 0.966 144 D CA 2.183 56.183 54.000 0.000 0.000 0.864 144 D CB -0.553 40.248 40.800 0.000 0.000 0.933 144 D HN 1.000 nan 8.370 nan 0.000 0.499 145 L N -1.177 120.046 121.223 -0.000 0.000 2.515 145 L HA 0.694 5.034 4.340 0.000 0.000 0.223 145 L C 3.028 179.898 176.870 -0.000 0.000 1.079 145 L CA 1.249 56.089 54.840 -0.000 0.000 0.857 145 L CB -1.066 40.993 42.059 0.000 0.000 1.050 145 L HN 0.706 nan 8.230 nan 0.000 0.476 146 L N -0.463 120.760 121.223 -0.001 0.000 2.095 146 L HA 0.210 4.550 4.340 0.000 0.000 0.204 146 L C 2.997 179.866 176.870 -0.001 0.000 1.080 146 L CA 2.445 57.284 54.840 -0.001 0.000 0.759 146 L CB -1.915 40.144 42.059 -0.001 0.000 0.914 146 L HN 0.659 nan 8.230 nan 0.000 0.439 147 K N -0.149 120.250 120.400 -0.001 0.000 2.280 147 K HA -0.016 4.304 4.320 0.000 0.000 0.202 147 K C 2.213 178.812 176.600 -0.001 0.000 1.047 147 K CA 2.396 58.682 56.287 -0.001 0.000 0.942 147 K CB -1.431 31.068 32.500 -0.001 0.000 0.739 147 K HN 1.015 nan 8.250 nan 0.000 0.457 148 Q N 0.626 120.426 119.800 -0.001 0.000 2.089 148 Q HA 0.019 4.359 4.340 0.000 0.000 0.195 148 Q C 2.407 178.406 176.000 -0.001 0.000 0.963 148 Q CA 1.097 56.899 55.803 -0.001 0.000 0.834 148 Q CB -0.257 28.481 28.738 0.000 0.000 0.906 148 Q HN 0.535 nan 8.270 nan 0.000 0.452 149 R N 0.891 121.391 120.500 -0.001 0.000 2.073 149 R HA -0.094 4.246 4.340 0.000 0.000 0.234 149 R C 2.608 178.906 176.300 -0.003 0.000 1.134 149 R CA 2.199 58.298 56.100 -0.002 0.000 0.952 149 R CB -1.250 29.049 30.300 -0.002 0.000 0.850 149 R HN 0.805 nan 8.270 nan 0.000 0.433 150 T N -0.640 113.912 114.554 -0.004 0.000 2.788 150 T HA -0.163 4.187 4.350 0.000 0.000 0.268 150 T C 1.791 176.488 174.700 -0.006 0.000 1.044 150 T CA 1.437 63.534 62.100 -0.005 0.000 1.139 150 T CB -0.157 68.708 68.868 -0.005 0.000 0.867 150 T HN 0.177 nan 8.240 nan 0.000 0.454 151 E N 1.714 121.911 120.200 -0.005 0.000 2.072 151 E HA -0.109 4.241 4.350 0.000 0.000 0.191 151 E C 2.160 178.756 176.600 -0.006 0.000 0.985 151 E CA 1.344 57.741 56.400 -0.006 0.000 0.801 151 E CB -0.377 29.321 29.700 -0.004 0.000 0.750 151 E HN 0.677 nan 8.360 nan 0.000 0.452 152 E N -0.405 119.793 120.200 -0.004 0.000 2.077 152 E HA -0.162 4.188 4.350 0.000 0.000 0.193 152 E C 1.925 178.521 176.600 -0.006 0.000 0.989 152 E CA 1.093 57.491 56.400 -0.003 0.000 0.800 152 E CB -0.196 29.504 29.700 -0.001 0.000 0.746 152 E HN 0.230 nan 8.360 nan 0.000 0.452 153 L N 1.293 122.512 121.223 -0.007 0.000 2.017 153 L HA -0.180 4.160 4.340 0.000 0.000 0.208 153 L C 2.286 179.147 176.870 -0.015 0.000 1.073 153 L CA 1.796 56.630 54.840 -0.010 0.000 0.745 153 L CB -0.424 41.630 42.059 -0.009 0.000 0.894 153 L HN -0.030 nan 8.230 nan 0.000 0.432 154 R N -0.477 120.014 120.500 -0.015 0.000 2.094 154 R HA -0.225 4.115 4.340 0.000 0.000 0.239 154 R C 2.424 178.708 176.300 -0.028 0.000 1.137 154 R CA 2.107 58.195 56.100 -0.021 0.000 0.943 154 R CB -0.231 30.058 30.300 -0.018 0.000 0.850 154 R HN 0.368 nan 8.270 nan 0.000 0.433 155 R N -0.198 120.288 120.500 -0.023 0.000 2.083 155 R HA -0.110 4.230 4.340 0.000 0.000 0.237 155 R C 2.409 178.691 176.300 -0.030 0.000 1.137 155 R CA 1.622 57.706 56.100 -0.027 0.000 0.951 155 R CB -0.439 29.852 30.300 -0.014 0.000 0.851 155 R HN 0.314 nan 8.270 nan 0.000 0.434 156 A N 1.461 124.268 122.820 -0.020 0.000 1.933 156 A HA -0.179 4.141 4.320 0.000 0.000 0.218 156 A C 1.732 179.299 177.584 -0.028 0.000 1.175 156 A CA 1.538 53.563 52.037 -0.019 0.000 0.628 156 A CB -0.458 18.535 19.000 -0.011 0.000 0.814 156 A HN 0.252 nan 8.150 nan 0.000 0.444 157 N N 0.470 119.151 118.700 -0.031 0.000 2.166 157 N HA -0.092 4.648 4.740 0.000 0.000 0.186 157 N C 1.802 177.279 175.510 -0.054 0.000 1.019 157 N CA 1.510 54.538 53.050 -0.037 0.000 0.856 157 N CB -0.522 37.945 38.487 -0.032 0.000 0.993 157 N HN 0.481 nan 8.380 nan 0.000 0.426 158 A N 1.231 124.011 122.820 -0.066 0.000 1.968 158 A HA -0.076 4.244 4.320 0.000 0.000 0.217 158 A C 1.350 178.861 177.584 -0.120 0.000 1.169 158 A CA 0.654 52.632 52.037 -0.098 0.000 0.638 158 A CB -0.254 18.680 19.000 -0.110 0.000 0.812 158 A HN 0.320 nan 8.150 nan 0.000 0.446 162 L N 3.359 124.490 121.223 -0.153 0.000 2.017 162 L HA 0.291 4.631 4.340 0.000 0.000 0.208 162 L C 2.067 178.839 176.870 -0.164 0.000 1.073 162 L CA 2.187 56.901 54.840 -0.209 0.000 0.745 162 L CB -0.801 41.079 42.059 -0.299 0.000 0.894 162 L HN 0.611 nan 8.230 nan 0.000 0.432 163 L N -1.424 119.733 121.223 -0.109 0.000 2.093 163 L HA -0.171 4.169 4.340 0.000 0.000 0.208 163 L C 2.312 179.151 176.870 -0.051 0.000 1.085 163 L CA 1.478 56.279 54.840 -0.064 0.000 0.755 163 L CB -1.262 40.780 42.059 -0.030 0.000 0.904 163 L HN 0.271 nan 8.230 nan 0.000 0.435 164 T N -0.197 114.324 114.554 -0.054 0.000 2.674 164 T HA -0.164 4.186 4.350 0.000 0.000 0.265 164 T C 2.066 176.738 174.700 -0.046 0.000 1.039 164 T CA 1.431 63.506 62.100 -0.043 0.000 1.150 164 T CB -0.299 68.543 68.868 -0.043 0.000 0.864 164 T HN 0.042 nan 8.240 nan 0.000 0.427 165 V N 1.678 121.553 119.914 -0.065 0.000 2.332 165 V HA -0.148 3.973 4.120 0.000 0.000 0.248 165 V C 2.521 178.585 176.094 -0.050 0.000 1.055 165 V CA 1.528 63.790 62.300 -0.062 0.000 1.038 165 V CB -0.730 31.043 31.823 -0.084 0.000 0.651 165 V HN 0.449 nan 8.190 nan 0.000 0.450 166 L N -0.682 120.506 121.223 -0.059 0.000 2.079 166 L HA -0.167 4.173 4.340 0.000 0.000 0.210 166 L C 2.436 179.303 176.870 -0.005 0.000 1.081 166 L CA 1.135 55.962 54.840 -0.022 0.000 0.752 166 L CB -0.696 41.355 42.059 -0.013 0.000 0.896 166 L HN 0.218 nan 8.230 nan 0.000 0.433 167 V N -0.501 119.406 119.914 -0.011 0.000 2.307 167 V HA -0.276 3.844 4.120 0.000 0.000 0.245 167 V C 2.464 178.553 176.094 -0.009 0.000 1.045 167 V CA 1.603 63.900 62.300 -0.005 0.000 1.024 167 V CB -0.519 31.300 31.823 -0.005 0.000 0.651 167 V HN 0.475 nan 8.190 nan 0.000 0.449 168 Q N -0.392 119.399 119.800 -0.015 0.000 2.045 168 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 168 Q C 2.356 178.348 176.000 -0.013 0.000 0.991 168 Q CA 2.145 57.938 55.803 -0.015 0.000 0.851 168 Q CB -0.513 28.213 28.738 -0.020 0.000 0.911 168 Q HN 0.513 nan 8.270 nan 0.000 0.418 169 V N 0.811 120.717 119.914 -0.013 0.000 2.332 169 V HA -0.292 3.828 4.120 0.000 0.000 0.248 169 V C 2.201 178.290 176.094 -0.008 0.000 1.055 169 V CA 2.251 64.545 62.300 -0.010 0.000 1.038 169 V CB -0.876 30.943 31.823 -0.005 0.000 0.651 169 V HN 0.493 nan 8.190 nan 0.000 0.450 170 T N -1.070 113.481 114.554 -0.005 0.000 2.777 170 T HA -0.195 4.155 4.350 0.000 0.000 0.266 170 T C 1.923 176.616 174.700 -0.011 0.000 1.040 170 T CA 1.182 63.278 62.100 -0.007 0.000 1.141 170 T CB -0.219 68.647 68.868 -0.004 0.000 0.868 170 T HN 0.429 nan 8.240 nan 0.000 0.444 171 Q N 0.570 120.363 119.800 -0.010 0.000 2.123 171 Q HA 0.118 4.459 4.340 0.000 0.000 0.199 171 Q C 2.639 178.632 176.000 -0.012 0.000 0.966 171 Q CA 1.224 57.020 55.803 -0.011 0.000 0.845 171 Q CB -0.337 28.395 28.738 -0.009 0.000 0.907 171 Q HN 0.566 nan 8.270 nan 0.000 0.439 172 A N 0.758 123.571 122.820 -0.012 0.000 2.067 172 A HA 0.014 4.334 4.320 0.000 0.000 0.217 172 A C 1.327 178.903 177.584 -0.013 0.000 1.156 172 A CA 0.258 52.287 52.037 -0.012 0.000 0.683 172 A CB 0.038 19.031 19.000 -0.012 0.000 0.808 172 A HN 0.216 nan 8.150 nan 0.000 0.455 173 S N 0.299 115.991 115.700 -0.015 0.000 2.624 173 S HA 0.254 4.724 4.470 0.000 0.000 0.263 173 S C 0.566 175.156 174.600 -0.017 0.000 1.287 173 S CA -0.447 57.743 58.200 -0.017 0.000 0.990 173 S CB 0.460 63.649 63.200 -0.019 0.000 0.950 173 S HN 0.506 nan 8.310 nan 0.000 0.561 174 N N -0.010 118.679 118.700 -0.019 0.000 2.143 174 N HA 0.166 4.906 4.740 0.000 0.000 0.229 174 N C -0.759 174.739 175.510 -0.020 0.000 1.294 174 N CA 0.116 53.155 53.050 -0.018 0.000 0.883 174 N CB 0.808 39.286 38.487 -0.016 0.000 1.148 174 N HN 0.679 nan 8.380 nan 0.000 0.511 175 S N -1.151 114.535 115.700 -0.023 0.000 2.588 175 S HA 0.309 4.779 4.470 0.000 0.000 0.269 175 S C 0.505 175.087 174.600 -0.029 0.000 1.157 175 S CA -0.762 57.423 58.200 -0.026 0.000 0.824 175 S CB 1.481 64.666 63.200 -0.025 0.000 1.126 175 S HN 0.004 nan 8.310 nan 0.000 0.464 176 L N 0.814 122.018 121.223 -0.032 0.000 2.093 176 L HA 0.030 4.370 4.340 0.000 0.000 0.208 176 L C 2.196 179.042 176.870 -0.040 0.000 1.085 176 L CA 1.818 56.637 54.840 -0.035 0.000 0.755 176 L CB -0.474 41.564 42.059 -0.035 0.000 0.904 176 L HN 0.893 nan 8.230 nan 0.000 0.435 177 E N 0.382 120.557 120.200 -0.041 0.000 2.110 177 E HA -0.170 4.180 4.350 0.000 0.000 0.193 177 E C 2.164 178.729 176.600 -0.059 0.000 0.988 177 E CA 1.300 57.668 56.400 -0.053 0.000 0.804 177 E CB -0.408 29.263 29.700 -0.049 0.000 0.745 177 E HN 0.623 nan 8.360 nan 0.000 0.458 178 A N 0.467 123.259 122.820 -0.046 0.000 2.125 178 A HA -0.102 4.218 4.320 0.000 0.000 0.219 178 A C 2.113 179.673 177.584 -0.040 0.000 1.156 178 A CA 0.789 52.800 52.037 -0.043 0.000 0.671 178 A CB -0.425 18.555 19.000 -0.032 0.000 0.794 178 A HN 0.302 nan 8.150 nan 0.000 0.459 179 I N -0.894 119.654 120.570 -0.038 0.000 3.035 179 I HA -0.042 4.129 4.170 0.000 0.000 0.271 179 I C 1.919 178.020 176.117 -0.026 0.000 1.190 179 I CA 0.390 61.675 61.300 -0.025 0.000 1.472 179 I CB 0.025 38.013 38.000 -0.020 0.000 1.116 179 I HN 0.302 nan 8.210 nan 0.000 0.443 180 L N 0.075 121.268 121.223 -0.050 0.000 1.994 180 L HA -0.224 4.116 4.340 0.000 0.000 0.208 180 L C 2.478 179.308 176.870 -0.066 0.000 1.071 180 L CA 1.770 56.573 54.840 -0.062 0.000 0.745 180 L CB -1.175 40.825 42.059 -0.098 0.000 0.892 180 L HN 0.179 nan 8.230 nan 0.000 0.431 181 T N -0.122 114.369 114.554 -0.106 0.000 2.674 181 T HA -0.083 4.267 4.350 0.000 0.000 0.265 181 T C -0.456 174.241 174.700 -0.005 0.000 1.039 181 T CA 1.416 63.461 62.100 -0.091 0.000 1.150 181 T CB -0.974 67.808 68.868 -0.143 0.000 0.864 181 T HN 0.182 nan 8.240 nan 0.000 0.427 182 P HA -0.059 nan 4.420 nan 0.000 0.216 182 P C 1.435 178.758 177.300 0.038 0.000 1.154 182 P CA 1.079 64.185 63.100 0.010 0.000 0.865 182 P CB -0.162 31.536 31.700 -0.002 0.000 0.789 183 I N -0.845 119.763 120.570 0.062 0.000 2.179 183 I HA -0.264 3.906 4.170 0.000 0.000 0.242 183 I C 2.371 178.642 176.117 0.257 0.000 1.088 183 I CA 1.550 62.943 61.300 0.155 0.000 1.357 183 I CB -0.828 37.266 38.000 0.157 0.000 1.051 183 I HN -0.092 nan 8.210 nan 0.000 0.409 184 A N 0.354 123.264 122.820 0.150 0.000 1.908 184 A HA -0.232 4.088 4.320 0.000 0.000 0.218 184 A C 2.370 180.046 177.584 0.154 0.000 1.181 184 A CA 2.599 54.728 52.037 0.154 0.000 0.627 184 A CB -1.176 17.887 19.000 0.105 0.000 0.818 184 A HN 0.424 nan 8.150 nan 0.000 0.445 185 T N 0.334 114.937 114.554 0.083 0.000 2.746 185 T HA 0.003 4.353 4.350 0.000 0.000 0.267 185 T C 2.229 176.869 174.700 -0.100 0.000 1.039 185 T CA 1.538 63.597 62.100 -0.067 0.000 1.142 185 T CB -0.509 68.339 68.868 -0.033 0.000 0.866 185 T HN 0.617 nan 8.240 nan 0.000 0.444 186 A N 1.036 123.847 122.820 -0.015 0.000 1.883 186 A HA -0.043 4.277 4.320 0.000 0.000 0.217 186 A C 2.012 179.553 177.584 -0.072 0.000 1.186 186 A CA 1.443 53.434 52.037 -0.077 0.000 0.624 186 A CB -1.099 17.841 19.000 -0.100 0.000 0.822 186 A HN 0.475 nan 8.150 nan 0.000 0.444 187 F N 0.075 120.045 119.950 0.033 0.000 2.186 187 F HA -0.079 4.448 4.527 0.000 0.000 0.299 187 F C 2.796 178.689 175.800 0.155 0.000 1.090 187 F CA 1.002 59.106 58.000 0.174 0.000 1.307 187 F CB -0.366 38.732 39.000 0.163 0.000 1.019 187 F HN 0.269 nan 8.300 nan 0.000 0.489 188 A N 0.396 123.308 122.820 0.154 0.000 1.883 188 A HA -0.230 4.090 4.320 0.000 0.000 0.217 188 A C 2.165 179.709 177.584 -0.067 0.000 1.186 188 A CA 2.430 54.455 52.037 -0.019 0.000 0.624 188 A CB -1.402 17.408 19.000 -0.317 0.000 0.822 188 A HN 0.387 nan 8.150 nan 0.000 0.444 189 E N -0.697 119.405 120.200 -0.164 0.000 2.047 189 E HA -0.140 4.210 4.350 0.000 0.000 0.191 189 E C 2.243 178.787 176.600 -0.093 0.000 0.987 189 E CA 1.662 57.980 56.400 -0.135 0.000 0.799 189 E CB -1.196 28.407 29.700 -0.161 0.000 0.752 189 E HN 0.577 nan 8.360 nan 0.000 0.449 190 S N -0.641 114.967 115.700 -0.153 0.000 2.374 190 S HA -0.056 4.414 4.470 0.000 0.000 0.227 190 S C 1.410 175.776 174.600 -0.391 0.000 1.037 190 S CA 1.490 59.484 58.200 -0.344 0.000 1.024 190 S CB -0.343 62.508 63.200 -0.581 0.000 0.861 190 S HN 0.568 nan 8.310 nan 0.000 0.456 191 F N 0.447 120.473 119.950 0.126 0.000 2.664 191 F HA 0.478 5.005 4.527 0.000 0.000 0.303 191 F C 1.108 177.135 175.800 0.379 0.000 1.092 191 F CA 0.069 58.238 58.000 0.281 0.000 1.305 191 F CB -0.062 39.178 39.000 0.400 0.000 1.054 191 F HN 0.107 nan 8.300 nan 0.000 0.565 192 A N 0.880 123.888 122.820 0.312 0.000 2.560 192 A HA -0.155 4.165 4.320 0.000 0.000 0.299 192 A C 0.504 178.297 177.584 0.349 0.000 1.484 192 A CA 0.540 52.745 52.037 0.279 0.000 0.749 192 A CB -2.687 16.468 19.000 0.258 0.000 1.072 192 A HN 0.431 nan 8.150 nan 0.000 0.426 193 V N -2.103 117.879 119.914 0.114 0.000 3.264 193 V HA 0.483 4.603 4.120 0.000 0.000 0.304 193 V C 1.443 177.498 176.094 -0.066 0.000 1.086 193 V CA 0.324 62.426 62.300 -0.331 0.000 1.090 193 V CB 0.887 32.428 31.823 -0.471 0.000 1.112 193 V HN 0.679 nan 8.190 nan 0.000 0.472 194 N N 1.132 119.754 118.700 -0.130 0.000 2.173 194 N HA 0.181 4.921 4.740 0.000 0.000 0.184 194 N C 0.260 175.761 175.510 -0.016 0.000 1.025 194 N CA 1.315 54.362 53.050 -0.005 0.000 0.852 194 N CB 0.017 38.510 38.487 0.010 0.000 0.998 194 N HN 1.225 nan 8.380 nan 0.000 0.427 195 A N -1.383 121.374 122.820 -0.106 0.000 2.572 195 A HA 0.611 4.932 4.320 0.000 0.000 0.295 195 A C -1.475 176.050 177.584 -0.098 0.000 1.072 195 A CA -0.645 51.358 52.037 -0.057 0.000 0.691 195 A CB 1.096 20.024 19.000 -0.121 0.000 1.291 195 A HN 0.265 nan 8.150 nan 0.000 0.404 196 C N 1.926 121.240 119.300 0.023 0.000 2.547 196 C HA 0.846 5.306 4.460 0.000 0.000 0.313 196 C C -1.144 173.858 174.990 0.020 0.000 1.191 196 C CA -0.501 58.507 59.018 -0.017 0.000 1.474 196 C CB -0.438 27.331 27.740 0.049 0.000 2.081 196 C HN 0.671 nan 8.230 nan 0.000 0.476 197 I N 5.584 126.122 120.570 -0.053 0.000 2.498 197 I HA 0.451 4.621 4.170 0.000 0.000 0.290 197 I C -0.934 175.146 176.117 -0.062 0.000 1.032 197 I CA -0.561 60.732 61.300 -0.012 0.000 1.073 197 I CB 1.822 39.776 38.000 -0.077 0.000 1.251 197 I HN 0.439 nan 8.210 nan 0.000 0.426 198 L N 6.973 128.175 121.223 -0.036 0.000 2.316 198 L HA 0.509 4.849 4.340 0.000 0.000 0.280 198 L C -0.516 176.325 176.870 -0.050 0.000 1.006 198 L CA 0.292 55.087 54.840 -0.076 0.000 0.836 198 L CB 1.197 43.209 42.059 -0.079 0.000 1.221 198 L HN 0.684 nan 8.230 nan 0.000 0.418 202 E N 1.141 121.341 120.200 0.001 0.000 2.145 202 E HA 0.538 4.888 4.350 0.000 0.000 0.262 202 E C 0.576 177.179 176.600 0.005 0.000 0.883 202 E CA 0.322 56.723 56.400 0.003 0.000 0.748 202 E CB 1.928 31.630 29.700 0.002 0.000 1.140 202 E HN 0.793 nan 8.360 nan 0.000 0.417 203 G N 3.808 112.613 108.800 0.007 0.000 3.024 203 G HA2 -0.432 3.528 3.960 0.000 0.000 0.339 203 G HA3 -0.432 3.528 3.960 0.000 0.000 0.339 203 G C 0.652 175.557 174.900 0.008 0.000 1.200 203 G CA 0.815 45.920 45.100 0.008 0.000 0.968 203 G HN 0.592 nan 8.290 nan 0.000 0.593 204 Q N 0.468 120.273 119.800 0.007 0.000 2.086 204 Q HA 0.316 4.656 4.340 0.000 0.000 0.220 204 Q C -0.311 175.694 176.000 0.008 0.000 0.792 204 Q CA 0.308 56.115 55.803 0.007 0.000 1.062 204 Q CB 1.428 30.172 28.738 0.009 0.000 1.198 204 Q HN 0.493 nan 8.270 nan 0.000 0.466 205 T N 0.721 115.279 114.554 0.007 0.000 2.907 205 T HA 0.446 4.796 4.350 0.000 0.000 0.284 205 T C 0.008 174.710 174.700 0.003 0.000 1.004 205 T CA -0.559 61.545 62.100 0.007 0.000 1.063 205 T CB 1.309 70.182 68.868 0.007 0.000 0.992 205 T HN 0.097 nan 8.240 nan 0.000 0.483 206 L N 2.398 123.622 121.223 0.002 0.000 2.367 206 L HA 0.474 4.814 4.340 0.000 0.000 0.275 206 L C 1.237 178.106 176.870 -0.002 0.000 1.129 206 L CA -0.195 54.643 54.840 -0.004 0.000 0.839 206 L CB 0.190 42.244 42.059 -0.009 0.000 1.133 206 L HN 0.889 nan 8.230 nan 0.000 0.453 207 S N 1.270 116.967 115.700 -0.004 0.000 2.632 207 S HA 0.205 4.675 4.470 0.000 0.000 0.267 207 S C 1.140 175.741 174.600 0.002 0.000 1.276 207 S CA -0.291 57.908 58.200 -0.002 0.000 0.998 207 S CB 0.605 63.802 63.200 -0.005 0.000 0.953 207 S HN 0.698 nan 8.310 nan 0.000 0.547 208 T N 1.276 115.833 114.554 0.005 0.000 2.915 208 T HA 0.053 4.404 4.350 0.000 0.000 0.269 208 T C 0.669 175.376 174.700 0.011 0.000 1.071 208 T CA 0.607 62.714 62.100 0.012 0.000 1.132 208 T CB -0.607 68.268 68.868 0.012 0.000 0.878 208 T HN 0.505 nan 8.240 nan 0.000 0.479 209 I N 2.735 123.303 120.570 -0.003 0.000 2.598 209 I HA 0.157 4.327 4.170 0.000 0.000 0.284 209 I C 0.281 176.385 176.117 -0.021 0.000 1.140 209 I CA 0.185 61.475 61.300 -0.017 0.000 1.420 209 I CB 0.146 38.133 38.000 -0.022 0.000 1.387 209 I HN 0.394 nan 8.210 nan 0.000 0.553 210 Q N 4.910 124.685 119.800 -0.043 0.000 2.776 210 Q HA 0.681 5.021 4.340 0.000 0.000 0.289 210 Q C -1.437 174.461 176.000 -0.170 0.000 0.912 210 Q CA -1.201 54.572 55.803 -0.050 0.000 0.789 210 Q CB 1.728 30.488 28.738 0.037 0.000 1.498 210 Q HN 0.650 nan 8.270 nan 0.000 0.408 211 G N 0.618 109.301 108.800 -0.194 0.000 2.660 211 G HA2 0.852 4.812 3.960 0.000 0.000 0.294 211 G HA3 0.852 4.812 3.960 0.000 0.000 0.294 211 G C -1.464 173.292 174.900 -0.241 0.000 1.369 211 G CA -0.610 44.244 45.100 -0.409 0.000 0.912 211 G HN 0.769 nan 8.290 nan 0.000 0.479 212 F N -1.378 118.575 119.950 0.005 0.000 2.741 212 F HA 0.792 5.319 4.527 0.000 0.000 0.311 212 F C -1.679 174.174 175.800 0.089 0.000 1.149 212 F CA -2.361 55.646 58.000 0.011 0.000 0.930 212 F CB 1.390 40.362 39.000 -0.048 0.000 1.312 212 F HN 0.707 nan 8.300 nan 0.000 0.450 213 Y N 0.248 120.692 120.300 0.241 0.000 2.534 213 Y HA 0.725 5.275 4.550 0.000 0.000 0.345 213 Y C -1.370 174.562 175.900 0.055 0.000 1.031 213 Y CA -0.610 57.578 58.100 0.147 0.000 1.022 213 Y CB 2.231 40.742 38.460 0.085 0.000 1.292 213 Y HN 1.025 nan 8.280 nan 0.000 0.459 214 S N 3.286 118.479 115.700 -0.844 0.000 2.537 214 S HA 0.242 4.712 4.470 0.000 0.000 0.270 214 S C -0.306 173.862 174.600 -0.720 0.000 1.142 214 S CA -0.622 57.240 58.200 -0.564 0.000 0.870 214 S CB 2.117 65.132 63.200 -0.308 0.000 1.112 214 S HN 0.945 nan 8.310 nan 0.000 0.466 215 Q N 0.868 120.491 119.800 -0.294 0.000 2.378 215 Q HA 0.070 4.410 4.340 0.000 0.000 0.205 215 Q C 0.289 176.213 176.000 -0.128 0.000 0.954 215 Q CA 0.682 56.399 55.803 -0.144 0.000 0.901 215 Q CB 0.172 28.925 28.738 0.024 0.000 0.981 215 Q HN 0.544 nan 8.270 nan 0.000 0.483 216 Q N -1.103 118.613 119.800 -0.139 0.000 2.396 216 Q HA 0.095 4.435 4.340 0.000 0.000 0.221 216 Q C 1.129 177.057 176.000 -0.119 0.000 1.025 216 Q CA 0.400 56.142 55.803 -0.101 0.000 0.946 216 Q CB 0.339 29.022 28.738 -0.091 0.000 1.224 216 Q HN 0.264 nan 8.270 nan 0.000 0.539 217 G N -0.030 108.719 108.800 -0.085 0.000 2.598 217 G HA2 -0.032 3.928 3.960 0.000 0.000 0.215 217 G HA3 -0.032 3.928 3.960 0.000 0.000 0.215 217 G C 0.002 174.846 174.900 -0.094 0.000 1.131 217 G CA 0.521 45.575 45.100 -0.078 0.000 0.785 217 G HN 0.431 nan 8.290 nan 0.000 0.539 218 T N -0.772 113.711 114.554 -0.118 0.000 2.894 218 T HA 0.435 4.785 4.350 0.000 0.000 0.309 218 T C -1.013 173.560 174.700 -0.211 0.000 1.208 218 T CA -0.524 61.486 62.100 -0.151 0.000 1.016 218 T CB 2.729 71.528 68.868 -0.115 0.000 1.192 218 T HN -0.146 nan 8.240 nan 0.000 0.491 219 V N 3.509 123.225 119.914 -0.331 0.000 2.383 219 V HA 0.405 4.525 4.120 0.000 0.000 0.275 219 V C -0.307 175.578 176.094 -0.347 0.000 1.036 219 V CA -0.882 61.160 62.300 -0.431 0.000 0.889 219 V CB 0.996 32.303 31.823 -0.859 0.000 0.985 219 V HN 0.735 nan 8.190 nan 0.000 0.459 220 N N 4.113 122.680 118.700 -0.221 0.000 2.501 220 N HA 0.221 4.962 4.740 0.000 0.000 0.245 220 N C -0.585 174.807 175.510 -0.197 0.000 0.974 220 N CA -0.299 52.691 53.050 -0.101 0.000 0.941 220 N CB 1.117 39.652 38.487 0.079 0.000 1.122 220 N HN 0.551 nan 8.380 nan 0.000 0.507 221 N N 2.813 121.379 118.700 -0.223 0.000 2.462 221 N HA 0.119 4.859 4.740 0.000 0.000 0.242 221 N C -0.148 175.249 175.510 -0.189 0.000 1.010 221 N CA -0.467 52.386 53.050 -0.329 0.000 0.939 221 N CB 0.404 38.761 38.487 -0.216 0.000 1.127 221 N HN 0.618 nan 8.380 nan 0.000 0.509 222 W N 4.747 125.980 121.300 -0.112 0.000 2.357 222 W HA 0.305 4.965 4.660 -0.000 0.000 0.386 222 W C -0.179 176.302 176.519 -0.063 0.000 0.889 222 W CA -0.416 56.876 57.345 -0.089 0.000 2.425 222 W CB -0.762 28.629 29.460 -0.116 0.000 1.244 222 W HN 0.248 nan 8.180 nan 0.000 0.646 223 L N 2.174 123.269 121.223 -0.213 0.000 2.141 223 L HA -0.216 4.124 4.340 0.000 0.000 0.209 223 L C 2.461 179.355 176.870 0.040 0.000 1.094 223 L CA 1.493 56.253 54.840 -0.133 0.000 0.763 223 L CB -0.667 41.271 42.059 -0.202 0.000 0.908 223 L HN 0.060 nan 8.230 nan 0.000 0.437 224 N N 0.371 119.096 118.700 0.043 0.000 2.443 224 N HA -0.236 4.504 4.740 0.000 0.000 0.184 224 N C 1.221 176.793 175.510 0.102 0.000 1.037 224 N CA 1.021 54.107 53.050 0.061 0.000 0.896 224 N CB -0.225 38.288 38.487 0.045 0.000 0.959 224 N HN 0.530 nan 8.380 nan 0.000 0.442 225 Q N -0.012 119.888 119.800 0.166 0.000 2.188 225 Q HA 0.132 4.472 4.340 0.000 0.000 0.212 225 Q C -0.955 175.194 176.000 0.248 0.000 0.846 225 Q CA -0.270 55.640 55.803 0.179 0.000 0.989 225 Q CB 0.585 29.424 28.738 0.169 0.000 1.114 225 Q HN 0.223 nan 8.270 nan 0.000 0.488 226 D N -0.034 120.539 120.400 0.287 0.000 2.280 226 D HA 0.162 4.802 4.640 0.000 0.000 0.236 226 D C -1.965 174.491 176.300 0.260 0.000 1.082 226 D CA -2.308 51.925 54.000 0.389 0.000 0.834 226 D CB 1.659 42.739 40.800 0.465 0.000 1.100 226 D HN -0.203 nan 8.370 nan 0.000 0.486 227 P HA -0.086 nan 4.420 nan 0.000 0.218 227 P C 1.372 178.752 177.300 0.133 0.000 1.149 227 P CA 0.294 63.483 63.100 0.150 0.000 0.817 227 P CB 0.271 32.041 31.700 0.117 0.000 0.785 228 L N -0.717 120.621 121.223 0.192 0.000 1.994 228 L HA -0.144 4.196 4.340 0.000 0.000 0.208 228 L C 2.159 179.056 176.870 0.046 0.000 1.071 228 L CA 2.198 57.105 54.840 0.111 0.000 0.745 228 L CB -1.622 40.523 42.059 0.143 0.000 0.892 228 L HN -0.049 nan 8.230 nan 0.000 0.431 229 T N -0.553 114.043 114.554 0.069 0.000 2.699 229 T HA -0.249 4.101 4.350 0.000 0.000 0.268 229 T C 1.702 176.417 174.700 0.025 0.000 1.036 229 T CA 1.780 63.892 62.100 0.020 0.000 1.147 229 T CB -0.530 68.358 68.868 0.033 0.000 0.862 229 T HN 0.424 nan 8.240 nan 0.000 0.446 230 N N 0.911 119.644 118.700 0.054 0.000 2.166 230 N HA -0.134 4.606 4.740 0.000 0.000 0.186 230 N C 1.781 177.308 175.510 0.028 0.000 1.019 230 N CA 1.590 54.665 53.050 0.042 0.000 0.856 230 N CB -0.135 38.385 38.487 0.056 0.000 0.993 230 N HN 0.553 nan 8.380 nan 0.000 0.426 231 E N -0.581 119.635 120.200 0.028 0.000 2.106 231 E HA -0.063 4.287 4.350 0.000 0.000 0.192 231 E C 1.805 178.409 176.600 0.007 0.000 0.984 231 E CA 1.051 57.461 56.400 0.017 0.000 0.806 231 E CB -0.267 29.444 29.700 0.018 0.000 0.750 231 E HN 0.460 nan 8.360 nan 0.000 0.458 232 A N 0.937 123.755 122.820 -0.003 0.000 1.877 232 A HA -0.163 4.157 4.320 0.000 0.000 0.216 232 A C 2.207 179.788 177.584 -0.006 0.000 1.186 232 A CA 1.484 53.513 52.037 -0.013 0.000 0.620 232 A CB -0.693 18.285 19.000 -0.037 0.000 0.822 232 A HN 0.360 nan 8.150 nan 0.000 0.443 233 I N -0.251 120.317 120.570 -0.003 0.000 2.226 233 I HA -0.296 3.874 4.170 0.000 0.000 0.245 233 I C 2.960 179.080 176.117 0.005 0.000 1.100 233 I CA 1.115 62.416 61.300 0.001 0.000 1.374 233 I CB -0.347 37.655 38.000 0.003 0.000 1.057 233 I HN 0.370 nan 8.210 nan 0.000 0.413 234 A N 0.470 123.295 122.820 0.008 0.000 1.898 234 A HA -0.203 4.118 4.320 0.000 0.000 0.216 234 A C 2.357 179.946 177.584 0.008 0.000 1.181 234 A CA 2.389 54.431 52.037 0.009 0.000 0.620 234 A CB -0.907 18.100 19.000 0.012 0.000 0.819 234 A HN 0.516 nan 8.150 nan 0.000 0.442 235 T N -5.343 109.216 114.554 0.008 0.000 3.022 235 T HA 0.405 4.755 4.350 0.000 0.000 0.250 235 T C 1.406 176.112 174.700 0.010 0.000 1.060 235 T CA 1.116 63.221 62.100 0.008 0.000 1.013 235 T CB 0.142 69.016 68.868 0.010 0.000 0.982 235 T HN 1.697 nan 8.240 nan 0.000 0.508 236 G N 1.524 110.329 108.800 0.009 0.000 2.180 236 G HA2 -0.226 3.734 3.960 0.000 0.000 0.263 236 G HA3 -0.226 3.734 3.960 0.000 0.000 0.263 236 G C -0.111 174.803 174.900 0.023 0.000 0.989 236 G CA 0.280 45.388 45.100 0.013 0.000 0.692 236 G HN 0.652 nan 8.290 nan 0.000 0.526 237 Q N -0.572 119.242 119.800 0.023 0.000 2.266 237 Q HA 0.533 4.873 4.340 0.000 0.000 0.261 237 Q C 0.808 176.825 176.000 0.029 0.000 0.985 237 Q CA -1.058 54.770 55.803 0.042 0.000 0.873 237 Q CB 2.091 30.851 28.738 0.038 0.000 1.306 237 Q HN 0.465 nan 8.270 nan 0.000 0.447 238 I N 2.271 122.873 120.570 0.053 0.000 2.845 238 I HA -0.164 4.006 4.170 0.000 0.000 0.296 238 I C -0.445 175.663 176.117 -0.015 0.000 1.216 238 I CA 0.662 61.955 61.300 -0.012 0.000 1.438 238 I CB 0.352 38.319 38.000 -0.055 0.000 1.342 238 I HN 0.312 nan 8.210 nan 0.000 0.577 239 Q N 7.068 126.838 119.800 -0.049 0.000 2.325 239 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 239 Q C -1.201 174.769 176.000 -0.049 0.000 1.020 239 Q CA -0.623 55.155 55.803 -0.042 0.000 0.785 239 Q CB 2.159 30.866 28.738 -0.051 0.000 1.259 239 Q HN 0.439 nan 8.270 nan 0.000 0.452 240 V N 1.388 121.292 119.914 -0.017 0.000 2.409 240 V HA 0.720 4.841 4.120 0.000 0.000 0.291 240 V C -0.460 175.648 176.094 0.022 0.000 1.020 240 V CA -0.739 61.564 62.300 0.004 0.000 0.848 240 V CB 1.620 33.444 31.823 0.001 0.000 0.990 240 V HN 0.784 nan 8.190 nan 0.000 0.430 241 A N 3.702 126.558 122.820 0.060 0.000 2.431 241 A HA 0.745 5.065 4.320 0.000 0.000 0.318 241 A C 0.959 178.597 177.584 0.089 0.000 1.330 241 A CA 0.163 52.241 52.037 0.068 0.000 0.804 241 A CB 1.138 20.195 19.000 0.095 0.000 1.135 241 A HN 1.133 nan 8.150 nan 0.000 0.483 242 A N 1.977 124.820 122.820 0.037 0.000 2.119 242 A HA 0.091 4.411 4.320 0.000 0.000 0.217 242 A C 0.910 178.507 177.584 0.021 0.000 1.153 242 A CA 1.279 53.322 52.037 0.010 0.000 0.692 242 A CB -0.078 18.909 19.000 -0.022 0.000 0.799 242 A HN 0.688 nan 8.150 nan 0.000 0.458 243 N N -0.159 118.560 118.700 0.033 0.000 2.839 243 N HA 0.138 4.878 4.740 0.000 0.000 0.230 243 N C 0.359 175.877 175.510 0.014 0.000 1.388 243 N CA -0.451 52.615 53.050 0.027 0.000 0.747 243 N CB 0.130 38.621 38.487 0.007 0.000 1.411 243 N HN -0.059 nan 8.380 nan 0.000 0.556 244 I N 1.048 121.633 120.570 0.025 0.000 2.182 244 I HA -0.322 3.848 4.170 0.000 0.000 0.248 244 I C 2.267 178.347 176.117 -0.061 0.000 1.073 244 I CA 1.768 63.039 61.300 -0.049 0.000 1.335 244 I CB -1.540 36.433 38.000 -0.045 0.000 1.031 244 I HN 0.531 nan 8.210 nan 0.000 0.420 245 A N 0.149 122.955 122.820 -0.024 0.000 2.076 245 A HA -0.209 4.111 4.320 0.000 0.000 0.220 245 A C 2.303 179.868 177.584 -0.031 0.000 1.160 245 A CA 1.606 53.628 52.037 -0.026 0.000 0.653 245 A CB -0.436 18.558 19.000 -0.009 0.000 0.801 245 A HN 0.511 nan 8.150 nan 0.000 0.455 246 K N -0.754 119.629 120.400 -0.029 0.000 2.308 246 K HA 0.025 4.345 4.320 0.000 0.000 0.197 246 K C -0.018 176.562 176.600 -0.034 0.000 1.049 246 K CA 0.161 56.432 56.287 -0.026 0.000 0.991 246 K CB 0.202 32.692 32.500 -0.016 0.000 0.836 246 K HN 0.266 nan 8.250 nan 0.000 0.500 247 D N 2.476 122.846 120.400 -0.049 0.000 2.344 247 D HA 0.021 4.661 4.640 0.000 0.000 0.253 247 D C -1.676 174.583 176.300 -0.069 0.000 1.255 247 D CA -2.033 51.933 54.000 -0.057 0.000 0.894 247 D CB 1.353 42.109 40.800 -0.073 0.000 1.067 247 D HN -0.027 nan 8.370 nan 0.000 0.492 248 P HA -0.112 nan 4.420 nan 0.000 0.223 248 P C 0.976 178.246 177.300 -0.050 0.000 1.151 248 P CA 1.016 64.089 63.100 -0.045 0.000 0.787 248 P CB 0.109 31.791 31.700 -0.029 0.000 0.788 249 K N 0.093 120.464 120.400 -0.048 0.000 2.504 249 K HA 0.041 4.361 4.320 0.000 0.000 0.195 249 K C 1.965 178.523 176.600 -0.070 0.000 1.036 249 K CA 0.981 57.244 56.287 -0.040 0.000 0.984 249 K CB -1.112 31.376 32.500 -0.021 0.000 0.788 249 K HN 0.234 nan 8.250 nan 0.000 0.488 250 L N -2.162 118.980 121.223 -0.136 0.000 2.766 250 L HA 0.278 4.618 4.340 0.000 0.000 0.241 250 L C 2.823 179.515 176.870 -0.297 0.000 1.080 250 L CA 0.670 55.336 54.840 -0.290 0.000 0.909 250 L CB 0.312 42.096 42.059 -0.459 0.000 1.277 250 L HN 0.231 nan 8.230 nan 0.000 0.510 251 A N -0.192 122.521 122.820 -0.178 0.000 2.019 251 A HA -0.131 4.189 4.320 0.000 0.000 0.219 251 A C 2.132 179.668 177.584 -0.080 0.000 1.164 251 A CA 1.892 53.857 52.037 -0.121 0.000 0.644 251 A CB -0.312 18.643 19.000 -0.076 0.000 0.805 251 A HN 0.315 nan 8.150 nan 0.000 0.449 252 S N -0.220 115.440 115.700 -0.068 0.000 2.597 252 S HA 0.294 4.764 4.470 0.000 0.000 0.224 252 S C 0.305 174.883 174.600 -0.036 0.000 0.955 252 S CA -0.400 57.774 58.200 -0.043 0.000 0.933 252 S CB -0.113 63.067 63.200 -0.033 0.000 0.788 252 S HN 0.392 nan 8.310 nan 0.000 0.488 253 I N 2.369 122.918 120.570 -0.034 0.000 2.396 253 I HA 0.190 4.360 4.170 0.000 0.000 0.289 253 I C 1.850 177.936 176.117 -0.051 0.000 1.056 253 I CA -0.045 61.250 61.300 -0.008 0.000 1.365 253 I CB 0.283 38.343 38.000 0.100 0.000 1.407 253 I HN 0.203 nan 8.210 nan 0.000 0.509 254 S N 5.603 121.250 115.700 -0.088 0.000 2.380 254 S HA -0.270 4.200 4.470 0.000 0.000 0.229 254 S C 1.769 176.235 174.600 -0.223 0.000 1.043 254 S CA 1.823 59.950 58.200 -0.121 0.000 1.038 254 S CB -0.213 62.925 63.200 -0.103 0.000 0.872 254 S HN 0.694 nan 8.310 nan 0.000 0.456 255 Q N -0.667 118.897 119.800 -0.393 0.000 2.119 255 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 255 Q C 1.779 177.276 176.000 -0.838 0.000 0.972 255 Q CA 1.476 56.808 55.803 -0.786 0.000 0.847 255 Q CB -0.441 27.457 28.738 -1.400 0.000 0.903 255 Q HN 0.830 nan 8.270 nan 0.000 0.433 256 Y N 0.684 120.574 120.300 -0.684 0.000 2.181 256 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 256 Y C 2.317 178.088 175.900 -0.214 0.000 1.146 256 Y CA 1.430 59.289 58.100 -0.402 0.000 1.164 256 Y CB 0.005 38.330 38.460 -0.225 0.000 0.982 256 Y HN 0.165 nan 8.280 nan 0.000 0.515 257 Q N 0.012 119.793 119.800 -0.030 0.000 1.993 257 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 257 Q C 1.695 177.663 176.000 -0.053 0.000 0.984 257 Q CA 1.681 57.467 55.803 -0.029 0.000 0.837 257 Q CB -0.173 28.542 28.738 -0.037 0.000 0.902 257 Q HN 0.492 nan 8.270 nan 0.000 0.423 258 D N 0.126 120.466 120.400 -0.100 0.000 2.219 258 D HA -0.099 4.541 4.640 0.000 0.000 0.205 258 D C 1.122 177.382 176.300 -0.067 0.000 0.970 258 D CA 0.789 54.739 54.000 -0.083 0.000 0.851 258 D CB -0.266 40.474 40.800 -0.100 0.000 0.943 258 D HN 0.277 nan 8.370 nan 0.000 0.488 259 N N 0.122 118.771 118.700 -0.085 0.000 2.353 259 N HA 0.042 4.782 4.740 0.000 0.000 0.185 259 N C 1.071 176.588 175.510 0.011 0.000 1.098 259 N CA 0.587 53.621 53.050 -0.025 0.000 0.872 259 N CB 1.095 39.593 38.487 0.019 0.000 0.970 259 N HN 0.157 nan 8.380 nan 0.000 0.467 260 G N 1.840 110.648 108.800 0.014 0.000 2.225 260 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 260 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 260 G C -0.076 174.879 174.900 0.092 0.000 1.060 260 G CA -0.182 44.947 45.100 0.047 0.000 0.833 260 G HN 0.305 nan 8.290 nan 0.000 0.498 261 I N 0.207 120.850 120.570 0.122 0.000 2.312 261 I HA 0.225 4.395 4.170 0.000 0.000 0.291 261 I C 1.373 177.646 176.117 0.260 0.000 1.031 261 I CA -0.068 61.351 61.300 0.199 0.000 1.293 261 I CB 1.285 39.400 38.000 0.191 0.000 1.403 261 I HN 0.246 nan 8.210 nan 0.000 0.484 262 Q N 3.718 123.659 119.800 0.234 0.000 2.246 262 Q HA 0.164 4.504 4.340 0.000 0.000 0.222 262 Q C -0.129 175.994 176.000 0.205 0.000 0.851 262 Q CA -0.028 55.886 55.803 0.184 0.000 0.945 262 Q CB 0.838 29.652 28.738 0.127 0.000 1.122 262 Q HN 0.786 nan 8.270 nan 0.000 0.508 263 S N -0.681 115.208 115.700 0.315 0.000 2.556 263 S HA 0.501 4.971 4.470 0.000 0.000 0.271 263 S C -1.370 173.586 174.600 0.592 0.000 1.135 263 S CA -0.780 57.633 58.200 0.355 0.000 0.858 263 S CB 2.174 65.499 63.200 0.209 0.000 1.114 263 S HN 0.295 nan 8.310 nan 0.000 0.468 264 H N 0.177 119.488 119.070 0.402 0.000 3.099 264 H HA 0.579 5.135 4.556 0.000 0.000 0.342 264 H C -2.082 173.416 175.328 0.283 0.000 1.054 264 H CA -0.740 55.536 56.048 0.380 0.000 1.328 264 H CB 1.697 31.717 29.762 0.429 0.000 1.876 264 H HN 0.618 nan 8.280 nan 0.000 0.495 265 V N 5.673 125.743 119.914 0.261 0.000 2.487 265 V HA 0.345 4.466 4.120 0.000 0.000 0.298 265 V C -0.576 175.414 176.094 -0.174 0.000 1.028 265 V CA -0.754 61.560 62.300 0.023 0.000 0.860 265 V CB 1.660 33.552 31.823 0.116 0.000 0.991 265 V HN 0.459 nan 8.190 nan 0.000 0.427 266 V N 6.945 126.709 119.914 -0.250 0.000 2.588 266 V HA 0.765 4.885 4.120 0.000 0.000 0.304 266 V C -1.204 174.794 176.094 -0.159 0.000 1.042 266 V CA -0.550 61.611 62.300 -0.232 0.000 0.877 266 V CB 1.758 33.411 31.823 -0.284 0.000 0.996 266 V HN 0.825 nan 8.190 nan 0.000 0.425 267 I N 9.116 129.592 120.570 -0.156 0.000 2.436 267 I HA 0.771 4.941 4.170 0.000 0.000 0.289 267 I C -2.570 173.490 176.117 -0.095 0.000 1.010 267 I CA -2.213 59.012 61.300 -0.126 0.000 1.098 267 I CB 2.676 40.578 38.000 -0.163 0.000 1.266 267 I HN 0.535 nan 8.210 nan 0.000 0.434 268 P HA 0.327 nan 4.420 nan 0.000 0.274 268 P C -0.916 176.372 177.300 -0.020 0.000 1.237 268 P CA -0.054 63.027 63.100 -0.032 0.000 0.793 268 P CB 0.669 32.365 31.700 -0.008 0.000 0.977 269 I N 1.631 122.193 120.570 -0.014 0.000 2.405 269 I HA 0.220 4.390 4.170 0.000 0.000 0.280 269 I C -0.346 175.796 176.117 0.042 0.000 1.027 269 I CA -0.041 61.263 61.300 0.007 0.000 1.161 269 I CB 0.843 38.831 38.000 -0.018 0.000 1.300 269 I HN 0.150 nan 8.210 nan 0.000 0.463 270 T N 5.031 119.624 114.554 0.065 0.000 2.812 270 T HA 0.313 4.663 4.350 0.000 0.000 0.282 270 T C -0.987 173.788 174.700 0.125 0.000 0.990 270 T CA -0.465 61.681 62.100 0.077 0.000 0.960 270 T CB 1.206 70.099 68.868 0.042 0.000 0.948 270 T HN 0.248 nan 8.240 nan 0.000 0.438 271 Y N 4.034 124.340 120.300 0.011 0.000 2.331 271 Y HA 0.562 5.112 4.550 0.000 0.000 0.338 271 Y C 0.917 176.823 175.900 0.010 0.000 0.976 271 Y CA -0.656 57.452 58.100 0.013 0.000 1.137 271 Y CB 0.357 38.823 38.460 0.011 0.000 1.172 271 Y HN 0.828 nan 8.280 nan 0.000 0.478 272 R N 2.197 122.337 120.500 -0.600 0.000 3.869 272 R HA -0.401 3.939 4.340 0.000 0.000 0.424 272 R C 0.421 176.625 176.300 -0.159 0.000 0.241 272 R CA 2.102 57.965 56.100 -0.395 0.000 1.351 272 R CB -1.199 28.836 30.300 -0.442 0.000 0.979 272 R HN 0.753 nan 8.270 nan 0.000 0.572 273 N N 0.768 119.411 118.700 -0.094 0.000 2.236 273 N HA 0.102 4.842 4.740 0.000 0.000 0.196 273 N C -0.526 174.983 175.510 -0.001 0.000 1.114 273 N CA 0.186 53.214 53.050 -0.037 0.000 0.859 273 N CB 0.451 38.920 38.487 -0.030 0.000 0.982 273 N HN 0.188 nan 8.380 nan 0.000 0.493 277 G N 0.443 109.239 108.800 -0.005 0.000 2.428 277 G HA2 0.507 4.467 3.960 0.000 0.000 0.304 277 G HA3 0.507 4.467 3.960 0.000 0.000 0.304 277 G C -2.032 172.845 174.900 -0.037 0.000 1.303 277 G CA 0.161 45.248 45.100 -0.023 0.000 0.825 277 G HN 0.189 nan 8.290 nan 0.000 0.484 278 V N -2.064 117.816 119.914 -0.057 0.000 2.914 278 V HA 0.931 5.051 4.120 0.000 0.000 0.314 278 V C -1.099 174.923 176.094 -0.121 0.000 1.084 278 V CA -1.099 61.152 62.300 -0.083 0.000 0.963 278 V CB 1.714 33.492 31.823 -0.076 0.000 1.025 278 V HN 1.448 nan 8.190 nan 0.000 0.432 279 L N 3.093 124.216 121.223 -0.167 0.000 2.356 279 L HA 0.863 5.204 4.340 0.000 0.000 0.277 279 L C -0.241 176.497 176.870 -0.219 0.000 0.996 279 L CA 0.108 54.805 54.840 -0.239 0.000 0.822 279 L CB 1.921 43.745 42.059 -0.392 0.000 1.256 279 L HN 1.069 nan 8.230 nan 0.000 0.413 280 S N 5.707 121.298 115.700 -0.182 0.000 2.473 280 S HA 0.782 5.252 4.470 0.000 0.000 0.307 280 S C -1.069 173.447 174.600 -0.139 0.000 1.094 280 S CA -0.616 57.522 58.200 -0.103 0.000 1.070 280 S CB 0.659 63.837 63.200 -0.037 0.000 1.019 280 S HN 0.646 nan 8.310 nan 0.000 0.480 281 L N 4.413 125.563 121.223 -0.120 0.000 2.333 281 L HA 0.584 4.924 4.340 0.000 0.000 0.280 281 L C -0.371 176.277 176.870 -0.369 0.000 1.004 281 L CA -0.524 54.102 54.840 -0.356 0.000 0.820 281 L CB 1.881 43.656 42.059 -0.474 0.000 1.247 281 L HN 0.642 nan 8.230 nan 0.000 0.416 282 Q N 3.332 122.781 119.800 -0.585 0.000 2.356 282 Q HA 0.532 4.872 4.340 0.000 0.000 0.270 282 Q C -1.617 174.151 176.000 -0.387 0.000 1.058 282 Q CA -0.616 54.999 55.803 -0.313 0.000 0.802 282 Q CB 2.993 31.580 28.738 -0.252 0.000 1.303 282 Q HN 0.476 nan 8.270 nan 0.000 0.444 283 W N 1.219 122.579 121.300 0.100 0.000 2.962 283 W HA 0.286 4.946 4.660 0.000 0.000 0.341 283 W C 0.376 176.949 176.519 0.089 0.000 1.155 283 W CA -0.476 56.928 57.345 0.098 0.000 1.165 283 W CB 1.854 31.377 29.460 0.104 0.000 1.435 283 W HN 0.710 nan 8.180 nan 0.000 0.546 284 Q N 0.133 120.120 119.800 0.312 0.000 2.360 284 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 284 Q C -0.249 175.855 176.000 0.172 0.000 0.915 284 Q CA 0.529 56.450 55.803 0.197 0.000 0.943 284 Q CB 0.715 29.534 28.738 0.135 0.000 1.064 284 Q HN 0.305 nan 8.270 nan 0.000 0.511 285 Q N -0.348 119.571 119.800 0.198 0.000 2.433 285 Q HA 0.391 4.731 4.340 0.000 0.000 0.279 285 Q C -2.624 173.423 176.000 0.078 0.000 1.105 285 Q CA -2.300 53.570 55.803 0.113 0.000 0.815 285 Q CB 1.336 30.121 28.738 0.079 0.000 1.403 285 Q HN -0.152 nan 8.270 nan 0.000 0.435 286 P HA 0.134 nan 4.420 nan 0.000 0.271 286 P C -0.834 176.407 177.300 -0.098 0.000 1.216 286 P CA -0.079 63.014 63.100 -0.010 0.000 0.776 286 P CB 0.381 32.077 31.700 -0.007 0.000 0.881 287 I N -1.457 119.002 120.570 -0.185 0.000 2.947 287 I HA 0.739 4.909 4.170 0.000 0.000 0.314 287 I C -0.260 175.746 176.117 -0.185 0.000 1.028 287 I CA -0.811 60.308 61.300 -0.302 0.000 1.077 287 I CB 2.204 39.829 38.000 -0.625 0.000 1.274 287 I HN 0.115 nan 8.210 nan 0.000 0.485 288 S N 3.908 119.506 115.700 -0.169 0.000 2.496 288 S HA 0.480 4.950 4.470 0.000 0.000 0.221 288 S C -0.757 173.792 174.600 -0.086 0.000 1.260 288 S CA -0.629 57.512 58.200 -0.098 0.000 1.181 288 S CB 0.082 63.243 63.200 -0.066 0.000 1.136 288 S HN 0.559 nan 8.310 nan 0.000 0.467 289 L N 4.745 125.920 121.223 -0.080 0.000 2.410 289 L HA 0.385 4.725 4.340 0.000 0.000 0.273 289 L C 1.108 177.979 176.870 0.001 0.000 1.152 289 L CA -0.229 54.590 54.840 -0.035 0.000 0.855 289 L CB 0.418 42.462 42.059 -0.025 0.000 1.129 289 L HN 0.465 nan 8.230 nan 0.000 0.463 290 R N 2.387 122.900 120.500 0.023 0.000 2.679 290 R HA 0.059 4.399 4.340 0.000 0.000 0.269 290 R C 0.982 177.310 176.300 0.046 0.000 1.076 290 R CA -0.551 55.566 56.100 0.029 0.000 1.160 290 R CB 0.725 31.044 30.300 0.031 0.000 1.054 290 R HN 0.627 nan 8.270 nan 0.000 0.507 291 E N 1.454 121.679 120.200 0.042 0.000 2.065 291 E HA -0.289 4.061 4.350 0.000 0.000 0.201 291 E C 1.516 178.158 176.600 0.070 0.000 1.016 291 E CA 2.055 58.487 56.400 0.053 0.000 0.818 291 E CB -0.061 29.664 29.700 0.041 0.000 0.749 291 E HN 0.691 nan 8.360 nan 0.000 0.453 292 D N 0.714 121.151 120.400 0.061 0.000 2.149 292 D HA -0.235 4.405 4.640 0.000 0.000 0.198 292 D C 1.429 177.791 176.300 0.102 0.000 0.990 292 D CA 1.262 55.303 54.000 0.069 0.000 0.839 292 D CB -0.376 40.452 40.800 0.047 0.000 0.948 292 D HN 0.315 nan 8.370 nan 0.000 0.460 293 E N 0.346 120.617 120.200 0.118 0.000 2.150 293 E HA -0.055 4.295 4.350 0.000 0.000 0.193 293 E C 2.524 179.245 176.600 0.202 0.000 0.985 293 E CA 0.425 56.947 56.400 0.202 0.000 0.814 293 E CB -0.044 29.795 29.700 0.232 0.000 0.752 293 E HN 0.348 nan 8.360 nan 0.000 0.466 294 L N 0.649 121.950 121.223 0.129 0.000 2.072 294 L HA -0.135 4.205 4.340 0.000 0.000 0.205 294 L C 2.527 179.494 176.870 0.161 0.000 1.079 294 L CA 1.167 56.066 54.840 0.098 0.000 0.752 294 L CB -0.519 41.597 42.059 0.095 0.000 0.906 294 L HN 0.142 nan 8.230 nan 0.000 0.436 295 T N 0.435 115.098 114.554 0.183 0.000 2.652 295 T HA -0.252 4.098 4.350 0.000 0.000 0.267 295 T C 1.835 176.649 174.700 0.190 0.000 1.039 295 T CA 1.609 63.825 62.100 0.193 0.000 1.153 295 T CB -0.410 68.532 68.868 0.124 0.000 0.863 295 T HN 0.113 nan 8.240 nan 0.000 0.428 296 L N 0.879 122.208 121.223 0.177 0.000 2.081 296 L HA -0.016 4.324 4.340 0.000 0.000 0.212 296 L C 2.141 179.170 176.870 0.264 0.000 1.080 296 L CA 1.462 56.424 54.840 0.202 0.000 0.754 296 L CB -0.708 41.475 42.059 0.205 0.000 0.893 296 L HN 0.301 nan 8.230 nan 0.000 0.433 297 I N -1.557 119.153 120.570 0.233 0.000 2.315 297 I HA -0.277 3.893 4.170 0.000 0.000 0.248 297 I C 2.398 178.558 176.117 0.072 0.000 1.117 297 I CA 0.844 62.226 61.300 0.137 0.000 1.404 297 I CB -0.477 37.469 38.000 -0.091 0.000 1.071 297 I HN 0.358 nan 8.210 nan 0.000 0.419 298 H N -0.025 119.115 119.070 0.118 0.000 2.326 298 H HA -0.131 4.425 4.556 0.000 0.000 0.301 298 H C 2.136 177.521 175.328 0.096 0.000 1.081 298 H CA 1.590 57.688 56.048 0.084 0.000 1.334 298 H CB -0.252 29.546 29.762 0.061 0.000 1.385 298 H HN 0.230 nan 8.280 nan 0.000 0.504 299 L N 0.440 121.804 121.223 0.236 0.000 2.027 299 L HA -0.125 4.215 4.340 0.000 0.000 0.206 299 L C 2.470 179.442 176.870 0.171 0.000 1.074 299 L CA 1.285 56.226 54.840 0.168 0.000 0.745 299 L CB -0.573 41.564 42.059 0.130 0.000 0.898 299 L HN 0.002 nan 8.230 nan 0.000 0.433 300 S N 0.035 115.861 115.700 0.210 0.000 2.369 300 S HA -0.303 4.167 4.470 0.000 0.000 0.225 300 S C 2.086 176.875 174.600 0.316 0.000 1.043 300 S CA 1.615 59.983 58.200 0.279 0.000 1.074 300 S CB -0.849 62.635 63.200 0.474 0.000 0.962 300 S HN 0.707 nan 8.310 nan 0.000 0.433 301 A N 0.812 123.790 122.820 0.263 0.000 1.933 301 A HA -0.182 4.138 4.320 0.000 0.000 0.218 301 A C 2.102 179.770 177.584 0.140 0.000 1.175 301 A CA 1.564 53.692 52.037 0.152 0.000 0.628 301 A CB -0.618 18.418 19.000 0.060 0.000 0.814 301 A HN 0.579 nan 8.150 nan 0.000 0.444 302 Q N -1.277 118.613 119.800 0.149 0.000 2.079 302 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 302 Q C 2.080 178.165 176.000 0.141 0.000 0.974 302 Q CA 1.332 57.216 55.803 0.135 0.000 0.840 302 Q CB -0.282 28.528 28.738 0.120 0.000 0.898 302 Q HN 0.589 nan 8.270 nan 0.000 0.430 303 L N 0.194 121.500 121.223 0.137 0.000 2.046 303 L HA -0.138 4.202 4.340 0.000 0.000 0.208 303 L C 2.072 179.011 176.870 0.115 0.000 1.077 303 L CA 1.510 56.421 54.840 0.118 0.000 0.747 303 L CB -0.677 41.444 42.059 0.103 0.000 0.896 303 L HN -0.019 nan 8.230 nan 0.000 0.432 304 V N 0.285 120.284 119.914 0.142 0.000 2.343 304 V HA -0.302 3.818 4.120 0.000 0.000 0.247 304 V C 2.851 178.991 176.094 0.075 0.000 1.051 304 V CA 1.624 63.996 62.300 0.121 0.000 1.036 304 V CB -1.366 30.547 31.823 0.150 0.000 0.654 304 V HN 0.631 nan 8.190 nan 0.000 0.451 305 A N 0.296 123.174 122.820 0.097 0.000 1.908 305 A HA -0.177 4.143 4.320 0.000 0.000 0.218 305 A C 2.087 179.710 177.584 0.064 0.000 1.181 305 A CA 1.875 53.976 52.037 0.107 0.000 0.627 305 A CB -0.490 18.619 19.000 0.180 0.000 0.818 305 A HN 0.427 nan 8.150 nan 0.000 0.445 306 I N 0.159 120.797 120.570 0.113 0.000 2.226 306 I HA -0.229 3.941 4.170 0.000 0.000 0.245 306 I C 2.862 178.920 176.117 -0.099 0.000 1.100 306 I CA 1.288 62.594 61.300 0.010 0.000 1.374 306 I CB -1.859 36.204 38.000 0.105 0.000 1.057 306 I HN 0.347 nan 8.210 nan 0.000 0.413 307 A N 1.289 124.093 122.820 -0.026 0.000 1.855 307 A HA -0.123 4.198 4.320 0.000 0.000 0.215 307 A C 2.425 179.971 177.584 -0.062 0.000 1.191 307 A CA 1.253 53.271 52.037 -0.031 0.000 0.613 307 A CB -0.900 18.106 19.000 0.010 0.000 0.829 307 A HN 0.391 nan 8.150 nan 0.000 0.442 308 L N -0.511 120.679 121.223 -0.056 0.000 2.042 308 L HA -0.180 4.160 4.340 0.000 0.000 0.210 308 L C 2.695 179.496 176.870 -0.115 0.000 1.076 308 L CA 1.842 56.643 54.840 -0.066 0.000 0.749 308 L CB -1.229 40.805 42.059 -0.042 0.000 0.893 308 L HN 0.350 nan 8.230 nan 0.000 0.432 309 T N -0.822 113.608 114.554 -0.206 0.000 2.881 309 T HA -0.146 4.204 4.350 0.000 0.000 0.270 309 T C 2.075 176.631 174.700 -0.240 0.000 1.068 309 T CA 1.515 63.431 62.100 -0.308 0.000 1.131 309 T CB -0.192 68.224 68.868 -0.754 0.000 0.871 309 T HN 0.565 nan 8.240 nan 0.000 0.479 310 S N 1.251 116.836 115.700 -0.191 0.000 2.439 310 S HA 0.155 4.625 4.470 0.000 0.000 0.224 310 S C 2.526 177.077 174.600 -0.081 0.000 1.029 310 S CA 0.831 58.957 58.200 -0.123 0.000 0.946 310 S CB -0.727 62.416 63.200 -0.095 0.000 0.797 310 S HN 0.521 nan 8.310 nan 0.000 0.504 311 S N 2.889 118.545 115.700 -0.074 0.000 2.440 311 S HA -0.096 4.374 4.470 0.000 0.000 0.238 311 S C 1.913 176.485 174.600 -0.047 0.000 1.010 311 S CA 1.098 59.267 58.200 -0.051 0.000 0.972 311 S CB -0.768 62.405 63.200 -0.046 0.000 0.774 311 S HN 0.793 nan 8.310 nan 0.000 0.501 312 R N -0.320 120.146 120.500 -0.055 0.000 2.423 312 R HA 0.279 4.620 4.340 0.000 0.000 0.248 312 R C -0.653 175.625 176.300 -0.037 0.000 1.019 312 R CA -0.182 55.892 56.100 -0.043 0.000 1.119 312 R CB -1.075 29.198 30.300 -0.044 0.000 1.176 312 R HN 0.303 nan 8.270 nan 0.000 0.526 313 C N 1.808 121.086 119.300 -0.037 0.000 2.223 313 C HA 0.651 5.111 4.460 0.000 0.000 0.324 313 C C 0.897 175.874 174.990 -0.022 0.000 1.196 313 C CA -0.103 58.898 59.018 -0.029 0.000 1.628 313 C CB 0.159 27.881 27.740 -0.031 0.000 2.229 313 C HN 0.746 nan 8.230 nan 0.000 0.486 314 S N 0.000 115.689 115.700 -0.018 0.000 2.498 314 S HA 0.000 4.470 4.470 0.000 0.000 0.327 314 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 314 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517