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 2i8b_1_B DATA FIRST_RESID 135 DATA SEQUENCE NLYFQGAITL LTLIKTAEHW ARQDIRTIED SKLRALLTLC AVXTRKFSKS DATA SEQUENCE QLSLLCETHL RREGLGQDQA EPVLEVYQRL HSDKGGSFEA ALWQQWDRQS DATA SEQUENCE LIXFITAFLN IALQLPCESS AVVVSGLRTL VP 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 135 N HA 0.000 nan 4.740 nan 0.000 0.220 135 N C 0.000 175.422 175.510 -0.147 0.000 1.280 135 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 135 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 136 L N 1.670 122.837 121.223 -0.093 0.000 2.417 136 L HA 0.217 4.552 4.340 -0.009 0.000 0.268 136 L C 0.607 177.391 176.870 -0.143 0.000 1.158 136 L CA -0.168 54.655 54.840 -0.029 0.000 0.819 136 L CB 0.370 42.461 42.059 0.053 0.000 1.112 136 L HN 0.211 nan 8.230 nan 0.000 0.458 137 Y N 0.906 121.155 120.300 -0.084 0.000 2.337 137 Y HA 0.008 4.557 4.550 -0.002 0.000 0.293 137 Y C 0.592 176.201 175.900 -0.486 0.000 1.123 137 Y CA 0.845 58.759 58.100 -0.309 0.000 1.201 137 Y CB 0.103 38.310 38.460 -0.421 0.000 1.011 137 Y HN 0.293 nan 8.280 nan 0.000 0.545 138 F N 1.354 121.382 119.950 0.130 0.000 2.293 138 F HA 0.291 4.813 4.527 -0.008 0.000 0.370 138 F C 0.108 175.926 175.800 0.031 0.000 1.090 138 F CA -1.261 56.779 58.000 0.067 0.000 1.133 138 F CB 0.281 39.317 39.000 0.060 0.000 1.360 138 F HN -0.152 nan 8.300 nan 0.000 0.489 139 Q N 1.388 121.256 119.800 0.113 0.000 2.368 139 Q HA 0.274 4.609 4.340 -0.009 0.000 0.237 139 Q C 0.590 176.633 176.000 0.072 0.000 0.987 139 Q CA -0.340 55.500 55.803 0.061 0.000 0.896 139 Q CB 1.370 30.112 28.738 0.007 0.000 1.241 139 Q HN 0.796 nan 8.270 nan 0.000 0.485 140 G N 0.309 109.138 108.800 0.047 0.000 2.365 140 G HA2 0.339 4.294 3.960 -0.009 0.000 0.249 140 G HA3 0.339 4.294 3.960 -0.009 0.000 0.249 140 G C -0.074 174.845 174.900 0.032 0.000 1.288 140 G CA -0.020 45.104 45.100 0.040 0.000 0.887 140 G HN 0.650 nan 8.290 nan 0.000 0.524 141 A N 2.143 124.983 122.820 0.032 0.000 2.448 141 A HA 0.418 4.733 4.320 -0.009 0.000 0.239 141 A C 0.455 178.050 177.584 0.017 0.000 1.080 141 A CA -0.227 51.824 52.037 0.024 0.000 0.779 141 A CB 0.197 19.211 19.000 0.023 0.000 1.026 141 A HN 0.661 nan 8.150 nan 0.000 0.499 142 I N 1.446 122.024 120.570 0.013 0.000 2.471 142 I HA 0.163 4.327 4.170 -0.009 0.000 0.286 142 I C 1.331 177.456 176.117 0.013 0.000 1.079 142 I CA 0.584 61.892 61.300 0.014 0.000 1.398 142 I CB 1.050 39.058 38.000 0.013 0.000 1.403 142 I HN 0.798 nan 8.210 nan 0.000 0.530 143 T N 3.300 117.863 114.554 0.015 0.000 2.847 143 T HA 0.204 4.549 4.350 -0.009 0.000 0.279 143 T C 1.044 175.752 174.700 0.013 0.000 0.984 143 T CA -0.747 61.361 62.100 0.013 0.000 0.988 143 T CB 0.916 69.792 68.868 0.013 0.000 1.040 143 T HN 0.458 nan 8.240 nan 0.000 0.528 144 L N 0.851 122.079 121.223 0.009 0.000 2.012 144 L HA 0.010 4.344 4.340 -0.009 0.000 0.210 144 L C 2.395 179.277 176.870 0.019 0.000 1.073 144 L CA 1.540 56.384 54.840 0.007 0.000 0.748 144 L CB -1.189 40.872 42.059 0.003 0.000 0.891 144 L HN 0.813 nan 8.230 nan 0.000 0.431 145 L N -1.091 120.144 121.223 0.021 0.000 1.990 145 L HA -0.303 4.032 4.340 -0.009 0.000 0.213 145 L C 2.338 179.229 176.870 0.035 0.000 1.072 145 L CA 2.430 57.285 54.840 0.026 0.000 0.755 145 L CB -0.689 41.383 42.059 0.021 0.000 0.889 145 L HN 0.381 nan 8.230 nan 0.000 0.432 146 T N 0.147 114.720 114.554 0.032 0.000 2.746 146 T HA -0.222 4.123 4.350 -0.009 0.000 0.267 146 T C 1.742 176.477 174.700 0.058 0.000 1.039 146 T CA 1.423 63.547 62.100 0.040 0.000 1.142 146 T CB -0.284 68.603 68.868 0.031 0.000 0.866 146 T HN 0.175 nan 8.240 nan 0.000 0.444 147 L N 0.866 122.119 121.223 0.051 0.000 2.012 147 L HA -0.053 4.282 4.340 -0.009 0.000 0.210 147 L C 2.063 178.987 176.870 0.090 0.000 1.073 147 L CA 1.545 56.424 54.840 0.064 0.000 0.748 147 L CB -0.487 41.595 42.059 0.038 0.000 0.891 147 L HN 0.183 nan 8.230 nan 0.000 0.431 148 I N -0.676 119.939 120.570 0.075 0.000 2.286 148 I HA -0.225 3.939 4.170 -0.009 0.000 0.245 148 I C 2.423 178.602 176.117 0.102 0.000 1.104 148 I CA 1.190 62.543 61.300 0.089 0.000 1.397 148 I CB -1.173 36.867 38.000 0.067 0.000 1.072 148 I HN 0.312 nan 8.210 nan 0.000 0.417 149 K N 0.276 120.728 120.400 0.087 0.000 2.103 149 K HA -0.144 4.171 4.320 -0.009 0.000 0.207 149 K C 2.065 178.748 176.600 0.138 0.000 1.048 149 K CA 1.787 58.127 56.287 0.090 0.000 0.930 149 K CB -0.100 32.435 32.500 0.059 0.000 0.716 149 K HN 0.322 nan 8.250 nan 0.000 0.444 150 T N 0.848 115.500 114.554 0.163 0.000 2.737 150 T HA -0.113 4.231 4.350 -0.009 0.000 0.265 150 T C 1.972 176.894 174.700 0.371 0.000 1.038 150 T CA 1.274 63.536 62.100 0.270 0.000 1.144 150 T CB -0.257 68.746 68.868 0.225 0.000 0.866 150 T HN 0.300 nan 8.240 nan 0.000 0.434 151 A N 1.597 124.579 122.820 0.270 0.000 1.892 151 A HA -0.226 4.089 4.320 -0.009 0.000 0.218 151 A C 2.235 179.962 177.584 0.238 0.000 1.188 151 A CA 2.169 54.368 52.037 0.271 0.000 0.631 151 A CB -0.762 18.371 19.000 0.223 0.000 0.822 151 A HN 0.641 nan 8.150 nan 0.000 0.447 152 E N -1.159 119.147 120.200 0.177 0.000 2.058 152 E HA -0.318 4.026 4.350 -0.009 0.000 0.194 152 E C 1.904 178.559 176.600 0.093 0.000 0.997 152 E CA 1.647 58.117 56.400 0.116 0.000 0.801 152 E CB -0.311 29.442 29.700 0.088 0.000 0.746 152 E HN 0.837 nan 8.360 nan 0.000 0.450 153 H N -1.148 117.930 119.070 0.013 0.000 2.319 153 H HA -0.155 4.396 4.556 -0.008 0.000 0.299 153 H C 1.541 176.733 175.328 -0.227 0.000 1.092 153 H CA 2.474 58.436 56.048 -0.143 0.000 1.302 153 H CB -0.390 29.240 29.762 -0.219 0.000 1.373 153 H HN 0.239 nan 8.280 nan 0.000 0.497 154 W N 0.125 121.456 121.300 0.052 0.000 2.518 154 W HA 0.190 4.844 4.660 -0.009 0.000 0.273 154 W C 2.714 179.225 176.519 -0.012 0.000 1.247 154 W CA 0.828 58.177 57.345 0.007 0.000 1.288 154 W CB -0.160 29.369 29.460 0.115 0.000 1.107 154 W HN 0.311 nan 8.180 nan 0.000 0.586 155 A N 0.616 123.545 122.820 0.182 0.000 2.024 155 A HA -0.177 4.138 4.320 -0.009 0.000 0.220 155 A C 1.919 179.518 177.584 0.025 0.000 1.164 155 A CA 1.394 53.495 52.037 0.106 0.000 0.643 155 A CB -0.479 18.570 19.000 0.081 0.000 0.806 155 A HN 0.327 nan 8.150 nan 0.000 0.451 156 R N -0.812 119.656 120.500 -0.054 0.000 2.280 156 R HA 0.077 4.412 4.340 -0.009 0.000 0.195 156 R C -0.076 176.146 176.300 -0.129 0.000 0.935 156 R CA 0.061 56.101 56.100 -0.101 0.000 1.033 156 R CB 0.121 30.334 30.300 -0.145 0.000 0.964 156 R HN 0.503 nan 8.270 nan 0.000 0.489 157 Q N 1.064 120.777 119.800 -0.145 0.000 2.259 157 Q HA 0.061 4.396 4.340 -0.009 0.000 0.246 157 Q C -0.669 175.335 176.000 0.007 0.000 0.920 157 Q CA -0.183 55.545 55.803 -0.124 0.000 0.895 157 Q CB 1.067 29.690 28.738 -0.193 0.000 1.220 157 Q HN -0.087 nan 8.270 nan 0.000 0.439 158 D N 1.872 122.276 120.400 0.007 0.000 2.352 158 D HA 0.107 4.742 4.640 -0.009 0.000 0.245 158 D C 0.689 177.044 176.300 0.092 0.000 1.224 158 D CA -0.220 53.804 54.000 0.040 0.000 0.879 158 D CB 0.066 40.877 40.800 0.019 0.000 1.057 158 D HN 0.584 nan 8.370 nan 0.000 0.491 159 I N 0.628 121.272 120.570 0.125 0.000 3.875 159 I HA 0.221 4.386 4.170 -0.009 0.000 0.329 159 I C 1.565 177.745 176.117 0.104 0.000 1.295 159 I CA -0.501 60.900 61.300 0.168 0.000 1.129 159 I CB 0.162 38.288 38.000 0.210 0.000 1.008 159 I HN 0.081 nan 8.210 nan 0.000 0.413 160 R N 1.579 122.121 120.500 0.069 0.000 2.127 160 R HA -0.089 4.246 4.340 -0.009 0.000 0.238 160 R C 1.521 177.846 176.300 0.042 0.000 1.134 160 R CA 1.959 58.084 56.100 0.041 0.000 0.975 160 R CB -0.370 29.945 30.300 0.025 0.000 0.865 160 R HN 0.642 nan 8.270 nan 0.000 0.447 161 T N -1.843 112.745 114.554 0.057 0.000 3.174 161 T HA 0.266 4.611 4.350 -0.009 0.000 0.269 161 T C 0.766 175.510 174.700 0.074 0.000 1.017 161 T CA -0.611 61.521 62.100 0.053 0.000 0.899 161 T CB -0.453 68.441 68.868 0.043 0.000 1.077 161 T HN 0.184 nan 8.240 nan 0.000 0.552 162 I N -1.139 119.489 120.570 0.098 0.000 2.945 162 I HA 0.533 4.698 4.170 -0.009 0.000 0.292 162 I C 0.221 176.391 176.117 0.087 0.000 1.093 162 I CA -1.051 60.320 61.300 0.118 0.000 1.336 162 I CB 0.565 38.665 38.000 0.166 0.000 1.435 162 I HN -0.054 nan 8.210 nan 0.000 0.593 163 E N 2.066 122.316 120.200 0.083 0.000 2.418 163 E HA -0.051 4.294 4.350 -0.009 0.000 0.261 163 E C 0.106 176.753 176.600 0.079 0.000 1.070 163 E CA -0.083 56.358 56.400 0.069 0.000 0.931 163 E CB 0.519 30.252 29.700 0.056 0.000 0.954 163 E HN 0.604 nan 8.360 nan 0.000 0.439 164 D N 0.591 121.056 120.400 0.109 0.000 2.117 164 D HA -0.167 4.468 4.640 -0.009 0.000 0.197 164 D C 2.044 178.393 176.300 0.082 0.000 0.987 164 D CA 1.672 55.795 54.000 0.205 0.000 0.829 164 D CB -0.338 40.625 40.800 0.272 0.000 0.961 164 D HN 0.425 nan 8.370 nan 0.000 0.460 165 S N 0.328 116.031 115.700 0.005 0.000 2.374 165 S HA -0.204 4.260 4.470 -0.009 0.000 0.227 165 S C 1.854 176.375 174.600 -0.131 0.000 1.037 165 S CA 1.119 59.268 58.200 -0.085 0.000 1.024 165 S CB -0.272 62.898 63.200 -0.050 0.000 0.861 165 S HN 0.161 nan 8.310 nan 0.000 0.456 166 K N 0.541 120.884 120.400 -0.094 0.000 2.116 166 K HA 0.256 4.571 4.320 -0.009 0.000 0.203 166 K C 2.186 178.653 176.600 -0.222 0.000 1.052 166 K CA 0.744 56.924 56.287 -0.178 0.000 0.952 166 K CB -0.317 32.093 32.500 -0.150 0.000 0.729 166 K HN 0.303 nan 8.250 nan 0.000 0.446 167 L N 0.797 121.968 121.223 -0.088 0.000 2.083 167 L HA -0.218 4.117 4.340 -0.009 0.000 0.209 167 L C 2.525 179.365 176.870 -0.049 0.000 1.083 167 L CA 1.346 56.189 54.840 0.005 0.000 0.752 167 L CB -0.151 42.037 42.059 0.216 0.000 0.899 167 L HN 0.121 nan 8.230 nan 0.000 0.433 168 R N 0.242 120.576 120.500 -0.278 0.000 2.075 168 R HA -0.096 4.239 4.340 -0.009 0.000 0.232 168 R C 2.111 178.187 176.300 -0.372 0.000 1.126 168 R CA 1.698 57.414 56.100 -0.639 0.000 0.963 168 R CB -0.542 29.136 30.300 -1.037 0.000 0.858 168 R HN 0.360 nan 8.270 nan 0.000 0.435 169 A N 0.272 122.914 122.820 -0.295 0.000 1.969 169 A HA -0.029 4.286 4.320 -0.009 0.000 0.218 169 A C 2.196 179.648 177.584 -0.219 0.000 1.169 169 A CA 1.178 53.072 52.037 -0.238 0.000 0.635 169 A CB -0.503 18.362 19.000 -0.226 0.000 0.810 169 A HN 0.352 nan 8.150 nan 0.000 0.445 170 L N -0.581 120.494 121.223 -0.247 0.000 2.083 170 L HA -0.148 4.187 4.340 -0.009 0.000 0.209 170 L C 2.578 179.399 176.870 -0.083 0.000 1.083 170 L CA 0.920 55.639 54.840 -0.201 0.000 0.752 170 L CB -0.398 41.521 42.059 -0.233 0.000 0.899 170 L HN 0.466 nan 8.230 nan 0.000 0.433 171 L N -0.400 120.787 121.223 -0.060 0.000 1.989 171 L HA -0.245 4.090 4.340 -0.009 0.000 0.211 171 L C 2.517 179.341 176.870 -0.076 0.000 1.071 171 L CA 2.101 56.927 54.840 -0.023 0.000 0.749 171 L CB -0.545 41.526 42.059 0.019 0.000 0.890 171 L HN 0.315 nan 8.230 nan 0.000 0.431 172 T N 0.799 115.285 114.554 -0.113 0.000 2.699 172 T HA -0.265 4.080 4.350 -0.009 0.000 0.268 172 T C 1.960 176.619 174.700 -0.068 0.000 1.036 172 T CA 1.514 63.554 62.100 -0.100 0.000 1.147 172 T CB -0.379 68.415 68.868 -0.123 0.000 0.862 172 T HN 0.304 nan 8.240 nan 0.000 0.446 173 L N 0.540 121.724 121.223 -0.065 0.000 1.990 173 L HA -0.195 4.140 4.340 -0.009 0.000 0.213 173 L C 2.627 179.500 176.870 0.005 0.000 1.072 173 L CA 1.801 56.631 54.840 -0.016 0.000 0.755 173 L CB -0.631 41.423 42.059 -0.010 0.000 0.889 173 L HN 0.417 nan 8.230 nan 0.000 0.432 174 C N -0.437 118.825 119.300 -0.064 0.000 2.429 174 C HA -0.136 4.319 4.460 -0.009 0.000 0.277 174 C C 3.046 177.881 174.990 -0.258 0.000 1.262 174 C CA 0.681 59.518 59.018 -0.301 0.000 1.733 174 C CB -1.244 26.214 27.740 -0.470 0.000 2.010 174 C HN 0.710 nan 8.230 nan 0.000 0.483 175 A N 0.094 122.841 122.820 -0.122 0.000 1.902 175 A HA 0.040 4.355 4.320 -0.009 0.000 0.217 175 A C 1.390 178.988 177.584 0.022 0.000 1.181 175 A CA 1.317 53.330 52.037 -0.040 0.000 0.623 175 A CB -0.782 18.199 19.000 -0.033 0.000 0.818 175 A HN 0.353 nan 8.150 nan 0.000 0.443 179 R N 1.091 121.750 120.500 0.266 0.000 2.276 179 R HA 0.309 4.643 4.340 -0.009 0.000 0.196 179 R C 1.778 178.145 176.300 0.112 0.000 0.961 179 R CA 0.345 56.533 56.100 0.148 0.000 1.024 179 R CB 0.049 30.356 30.300 0.012 0.000 0.940 179 R HN 0.157 nan 8.270 nan 0.000 0.480 180 K N 0.341 120.764 120.400 0.039 0.000 2.228 180 K HA 0.044 4.358 4.320 -0.009 0.000 0.202 180 K C 0.435 176.992 176.600 -0.071 0.000 1.051 180 K CA 0.732 56.965 56.287 -0.089 0.000 0.960 180 K CB 0.013 32.360 32.500 -0.254 0.000 0.743 180 K HN 0.041 nan 8.250 nan 0.000 0.458 181 F N 1.858 121.923 119.950 0.190 0.000 2.399 181 F HA 0.029 4.552 4.527 -0.007 0.000 0.342 181 F C 1.407 177.304 175.800 0.162 0.000 1.106 181 F CA -0.818 57.276 58.000 0.157 0.000 1.196 181 F CB 0.676 39.773 39.000 0.162 0.000 1.163 181 F HN -0.133 nan 8.300 nan 0.000 0.547 182 S N 1.999 117.890 115.700 0.318 0.000 2.596 182 S HA 0.143 4.608 4.470 -0.009 0.000 0.260 182 S C 1.014 175.681 174.600 0.112 0.000 1.336 182 S CA -0.780 57.538 58.200 0.198 0.000 0.993 182 S CB 0.945 64.226 63.200 0.135 0.000 0.923 182 S HN 0.726 nan 8.310 nan 0.000 0.567 183 K N 0.493 120.912 120.400 0.033 0.000 2.103 183 K HA -0.125 4.190 4.320 -0.009 0.000 0.207 183 K C 2.517 179.089 176.600 -0.048 0.000 1.048 183 K CA 1.359 57.599 56.287 -0.079 0.000 0.930 183 K CB -0.495 31.976 32.500 -0.048 0.000 0.716 183 K HN 0.638 nan 8.250 nan 0.000 0.444 184 S N 1.274 116.970 115.700 -0.005 0.000 2.354 184 S HA -0.245 4.220 4.470 -0.009 0.000 0.219 184 S C 1.972 176.550 174.600 -0.037 0.000 1.035 184 S CA 1.612 59.803 58.200 -0.014 0.000 1.037 184 S CB -0.121 63.085 63.200 0.010 0.000 0.956 184 S HN 0.297 nan 8.310 nan 0.000 0.428 185 Q N -0.022 119.774 119.800 -0.007 0.000 2.084 185 Q HA -0.070 4.265 4.340 -0.009 0.000 0.202 185 Q C 2.271 178.148 176.000 -0.203 0.000 0.978 185 Q CA 1.606 57.364 55.803 -0.075 0.000 0.844 185 Q CB -0.325 28.447 28.738 0.058 0.000 0.898 185 Q HN 0.514 nan 8.270 nan 0.000 0.426 186 L N 0.478 121.638 121.223 -0.104 0.000 2.093 186 L HA -0.165 4.170 4.340 -0.009 0.000 0.208 186 L C 2.353 179.121 176.870 -0.169 0.000 1.085 186 L CA 1.968 56.751 54.840 -0.094 0.000 0.755 186 L CB -0.477 41.609 42.059 0.045 0.000 0.904 186 L HN 0.241 nan 8.230 nan 0.000 0.435 187 S N -1.129 114.480 115.700 -0.152 0.000 2.387 187 S HA -0.168 4.297 4.470 -0.009 0.000 0.226 187 S C 2.027 176.517 174.600 -0.184 0.000 1.026 187 S CA 1.059 59.158 58.200 -0.168 0.000 0.972 187 S CB -0.884 62.247 63.200 -0.114 0.000 0.814 187 S HN 0.345 nan 8.310 nan 0.000 0.477 188 L N 1.602 122.727 121.223 -0.164 0.000 2.012 188 L HA 0.097 4.432 4.340 -0.009 0.000 0.210 188 L C 2.373 179.120 176.870 -0.204 0.000 1.073 188 L CA 1.612 56.356 54.840 -0.159 0.000 0.748 188 L CB -0.918 41.059 42.059 -0.136 0.000 0.891 188 L HN 0.461 nan 8.230 nan 0.000 0.431 189 L N -1.250 119.809 121.223 -0.274 0.000 2.012 189 L HA -0.337 3.998 4.340 -0.009 0.000 0.210 189 L C 2.750 179.432 176.870 -0.313 0.000 1.073 189 L CA 2.120 56.778 54.840 -0.303 0.000 0.748 189 L CB -0.445 41.387 42.059 -0.378 0.000 0.891 189 L HN 0.601 nan 8.230 nan 0.000 0.431 190 C N -0.058 118.914 119.300 -0.548 0.000 2.453 190 C HA -0.180 4.275 4.460 -0.009 0.000 0.277 190 C C 2.747 177.552 174.990 -0.310 0.000 1.262 190 C CA 1.326 59.868 59.018 -0.794 0.000 1.718 190 C CB -0.754 26.453 27.740 -0.888 0.000 2.031 190 C HN 0.608 nan 8.230 nan 0.000 0.480 191 E N -0.264 119.808 120.200 -0.213 0.000 2.085 191 E HA -0.197 4.148 4.350 -0.009 0.000 0.194 191 E C 2.083 178.645 176.600 -0.063 0.000 0.994 191 E CA 1.981 58.314 56.400 -0.111 0.000 0.801 191 E CB -0.206 29.436 29.700 -0.096 0.000 0.743 191 E HN 0.674 nan 8.360 nan 0.000 0.453 192 T N -0.619 113.888 114.554 -0.077 0.000 2.708 192 T HA -0.190 4.155 4.350 -0.009 0.000 0.266 192 T C 1.608 176.319 174.700 0.019 0.000 1.037 192 T CA 1.641 63.713 62.100 -0.046 0.000 1.146 192 T CB -0.551 68.267 68.868 -0.082 0.000 0.865 192 T HN 0.438 nan 8.240 nan 0.000 0.435 193 H N 0.723 119.746 119.070 -0.078 0.000 2.289 193 H HA -0.056 4.494 4.556 -0.009 0.000 0.296 193 H C 2.127 177.474 175.328 0.032 0.000 1.091 193 H CA 1.404 57.451 56.048 -0.001 0.000 1.274 193 H CB -0.216 29.590 29.762 0.074 0.000 1.364 193 H HN 0.220 nan 8.280 nan 0.000 0.490 194 L N -0.238 121.108 121.223 0.205 0.000 2.093 194 L HA -0.148 4.187 4.340 -0.009 0.000 0.208 194 L C 2.788 179.714 176.870 0.094 0.000 1.085 194 L CA 1.213 56.133 54.840 0.133 0.000 0.755 194 L CB -0.314 41.775 42.059 0.051 0.000 0.904 194 L HN 0.213 nan 8.230 nan 0.000 0.435 195 R N 0.663 121.196 120.500 0.056 0.000 2.066 195 R HA -0.133 4.202 4.340 -0.009 0.000 0.232 195 R C 2.409 178.729 176.300 0.034 0.000 1.131 195 R CA 1.464 57.583 56.100 0.031 0.000 0.955 195 R CB -0.396 29.907 30.300 0.006 0.000 0.851 195 R HN 0.128 nan 8.270 nan 0.000 0.432 196 R N 0.040 120.560 120.500 0.034 0.000 2.096 196 R HA -0.091 4.244 4.340 -0.009 0.000 0.235 196 R C 1.181 177.501 176.300 0.034 0.000 1.127 196 R CA 1.615 57.725 56.100 0.016 0.000 0.968 196 R CB 0.008 30.299 30.300 -0.015 0.000 0.861 196 R HN 0.200 nan 8.270 nan 0.000 0.440 197 E N -0.705 119.542 120.200 0.078 0.000 2.371 197 E HA 0.018 4.362 4.350 -0.009 0.000 0.194 197 E C 0.903 177.550 176.600 0.077 0.000 1.012 197 E CA 0.836 57.293 56.400 0.094 0.000 0.860 197 E CB 0.133 29.940 29.700 0.179 0.000 0.811 197 E HN 0.565 nan 8.360 nan 0.000 0.502 198 G N 2.099 110.939 108.800 0.068 0.000 2.323 198 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.292 198 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.292 198 G C 0.134 175.069 174.900 0.058 0.000 1.040 198 G CA 0.274 45.405 45.100 0.051 0.000 0.942 198 G HN 0.187 nan 8.290 nan 0.000 0.506 199 L N 0.331 121.601 121.223 0.078 0.000 2.416 199 L HA 0.496 4.831 4.340 -0.009 0.000 0.272 199 L C 1.574 178.482 176.870 0.062 0.000 1.161 199 L CA 0.043 54.932 54.840 0.082 0.000 0.845 199 L CB 0.563 42.689 42.059 0.111 0.000 1.119 199 L HN 0.290 nan 8.230 nan 0.000 0.464 200 G N 1.049 109.883 108.800 0.056 0.000 2.616 200 G HA2 0.067 4.021 3.960 -0.009 0.000 0.268 200 G HA3 0.067 4.021 3.960 -0.009 0.000 0.268 200 G C 0.460 175.389 174.900 0.048 0.000 1.213 200 G CA -0.327 44.800 45.100 0.045 0.000 0.926 200 G HN 0.811 nan 8.290 nan 0.000 0.523 201 Q N -0.885 118.938 119.800 0.038 0.000 2.077 201 Q HA -0.179 4.156 4.340 -0.009 0.000 0.206 201 Q C 1.644 177.670 176.000 0.044 0.000 0.989 201 Q CA 2.225 58.050 55.803 0.036 0.000 0.853 201 Q CB -0.074 28.679 28.738 0.026 0.000 0.907 201 Q HN 0.598 nan 8.270 nan 0.000 0.418 202 D N -0.425 120.003 120.400 0.046 0.000 2.219 202 D HA -0.133 4.502 4.640 -0.009 0.000 0.205 202 D C 1.587 177.932 176.300 0.076 0.000 0.970 202 D CA 1.080 55.111 54.000 0.052 0.000 0.851 202 D CB 0.064 40.892 40.800 0.047 0.000 0.943 202 D HN 0.352 nan 8.370 nan 0.000 0.488 203 Q N -0.491 119.362 119.800 0.088 0.000 2.391 203 Q HA 0.296 4.631 4.340 -0.009 0.000 0.211 203 Q C 1.854 177.937 176.000 0.139 0.000 0.908 203 Q CA 0.592 56.471 55.803 0.126 0.000 0.920 203 Q CB 0.309 29.120 28.738 0.123 0.000 1.056 203 Q HN 0.171 nan 8.270 nan 0.000 0.523 204 A N 0.803 123.684 122.820 0.102 0.000 1.898 204 A HA -0.134 4.181 4.320 -0.009 0.000 0.214 204 A C 1.771 179.404 177.584 0.082 0.000 1.183 204 A CA 1.090 53.183 52.037 0.094 0.000 0.622 204 A CB -0.198 18.841 19.000 0.066 0.000 0.824 204 A HN 0.276 nan 8.150 nan 0.000 0.444 205 E N -0.230 120.006 120.200 0.061 0.000 2.077 205 E HA -0.143 4.202 4.350 -0.009 0.000 0.193 205 E C -0.587 176.033 176.600 0.032 0.000 0.989 205 E CA 1.352 57.775 56.400 0.038 0.000 0.800 205 E CB -0.968 28.746 29.700 0.023 0.000 0.746 205 E HN 0.464 nan 8.360 nan 0.000 0.452 206 P HA -0.147 nan 4.420 nan 0.000 0.215 206 P C 1.555 178.848 177.300 -0.011 0.000 1.153 206 P CA 0.974 64.071 63.100 -0.006 0.000 0.853 206 P CB 0.047 31.779 31.700 0.053 0.000 0.788 207 V N -0.499 119.492 119.914 0.127 0.000 2.427 207 V HA -0.199 3.916 4.120 -0.009 0.000 0.248 207 V C 2.382 178.643 176.094 0.277 0.000 1.051 207 V CA 1.436 63.876 62.300 0.232 0.000 1.048 207 V CB -1.180 30.804 31.823 0.269 0.000 0.666 207 V HN 0.059 nan 8.190 nan 0.000 0.456 208 L N 0.616 121.941 121.223 0.170 0.000 2.017 208 L HA -0.182 4.153 4.340 -0.009 0.000 0.208 208 L C 2.411 179.347 176.870 0.111 0.000 1.073 208 L CA 2.441 57.369 54.840 0.146 0.000 0.745 208 L CB -0.875 41.214 42.059 0.050 0.000 0.894 208 L HN 0.471 nan 8.230 nan 0.000 0.432 209 E N -0.922 119.284 120.200 0.011 0.000 2.085 209 E HA -0.210 4.135 4.350 -0.009 0.000 0.194 209 E C 2.067 178.583 176.600 -0.140 0.000 0.994 209 E CA 1.787 58.131 56.400 -0.093 0.000 0.801 209 E CB -0.074 29.548 29.700 -0.131 0.000 0.743 209 E HN 0.415 nan 8.360 nan 0.000 0.453 210 V N 0.349 120.210 119.914 -0.089 0.000 2.287 210 V HA -0.281 3.834 4.120 -0.009 0.000 0.248 210 V C 1.941 178.042 176.094 0.011 0.000 1.053 210 V CA 2.067 64.309 62.300 -0.097 0.000 1.027 210 V CB -0.719 30.813 31.823 -0.486 0.000 0.646 210 V HN 0.385 nan 8.190 nan 0.000 0.447 211 Y N 0.471 120.842 120.300 0.119 0.000 2.128 211 Y HA -0.278 4.266 4.550 -0.009 0.000 0.284 211 Y C 2.768 178.740 175.900 0.120 0.000 1.154 211 Y CA 2.110 60.330 58.100 0.202 0.000 1.149 211 Y CB -0.319 38.261 38.460 0.201 0.000 0.976 211 Y HN 0.291 nan 8.280 nan 0.000 0.505 212 Q N -0.453 119.452 119.800 0.175 0.000 2.079 212 Q HA -0.159 4.175 4.340 -0.009 0.000 0.200 212 Q C 2.207 178.208 176.000 0.002 0.000 0.974 212 Q CA 1.342 57.193 55.803 0.080 0.000 0.840 212 Q CB -0.173 28.562 28.738 -0.004 0.000 0.898 212 Q HN 0.455 nan 8.270 nan 0.000 0.430 213 R N 0.002 120.369 120.500 -0.221 0.000 2.200 213 R HA 0.073 4.408 4.340 -0.009 0.000 0.208 213 R C 2.165 178.379 176.300 -0.143 0.000 1.033 213 R CA 0.353 56.169 56.100 -0.474 0.000 1.000 213 R CB 0.079 29.528 30.300 -1.418 0.000 0.906 213 R HN 0.214 nan 8.270 nan 0.000 0.462 214 L N -0.626 120.651 121.223 0.091 0.000 2.109 214 L HA -0.149 4.186 4.340 -0.009 0.000 0.207 214 L C 2.440 179.403 176.870 0.155 0.000 1.086 214 L CA 1.282 56.240 54.840 0.196 0.000 0.760 214 L CB -0.430 41.718 42.059 0.147 0.000 0.910 214 L HN 0.239 nan 8.230 nan 0.000 0.437 215 H N 0.221 119.351 119.070 0.101 0.000 2.352 215 H HA -0.163 4.388 4.556 -0.008 0.000 0.299 215 H C 2.184 177.554 175.328 0.070 0.000 1.097 215 H CA 1.797 57.915 56.048 0.117 0.000 1.311 215 H CB 0.130 29.981 29.762 0.148 0.000 1.377 215 H HN 0.305 nan 8.280 nan 0.000 0.504 216 S N -0.824 114.871 115.700 -0.008 0.000 2.597 216 S HA 0.052 4.517 4.470 -0.009 0.000 0.224 216 S C 0.256 174.828 174.600 -0.047 0.000 0.955 216 S CA -0.272 57.883 58.200 -0.075 0.000 0.933 216 S CB -0.041 63.158 63.200 -0.003 0.000 0.788 216 S HN 0.324 nan 8.310 nan 0.000 0.488 217 D N 2.509 122.901 120.400 -0.013 0.000 2.372 217 D HA 0.316 4.951 4.640 -0.009 0.000 0.243 217 D C -0.367 175.935 176.300 0.003 0.000 1.121 217 D CA 0.376 54.394 54.000 0.029 0.000 0.898 217 D CB 0.621 41.475 40.800 0.090 0.000 1.202 217 D HN 0.041 nan 8.370 nan 0.000 0.428 218 K N 1.058 121.465 120.400 0.013 0.000 2.443 218 K HA 0.490 4.805 4.320 -0.009 0.000 0.252 218 K C 0.474 177.078 176.600 0.007 0.000 0.933 218 K CA -0.636 55.651 56.287 0.001 0.000 0.792 218 K CB 1.685 34.183 32.500 -0.003 0.000 1.185 218 K HN 0.589 nan 8.250 nan 0.000 0.425 219 G N 1.086 109.885 108.800 -0.001 0.000 2.168 219 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.257 219 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.257 219 G C 0.782 175.678 174.900 -0.007 0.000 0.997 219 G CA 1.139 46.236 45.100 -0.004 0.000 0.708 219 G HN 1.269 nan 8.290 nan 0.000 0.520 220 G N -1.247 107.551 108.800 -0.003 0.000 2.179 220 G HA2 -0.077 3.878 3.960 -0.009 0.000 0.257 220 G HA3 -0.077 3.878 3.960 -0.009 0.000 0.257 220 G C 1.567 176.462 174.900 -0.008 0.000 1.010 220 G CA 1.772 46.863 45.100 -0.014 0.000 0.736 220 G HN 2.129 nan 8.290 nan 0.000 0.513 221 S N -0.793 114.920 115.700 0.022 0.000 2.371 221 S HA 0.051 4.515 4.470 -0.009 0.000 0.224 221 S C 1.910 176.546 174.600 0.059 0.000 1.029 221 S CA 1.450 59.669 58.200 0.032 0.000 0.978 221 S CB -0.308 62.916 63.200 0.041 0.000 0.833 221 S HN 0.936 nan 8.310 nan 0.000 0.466 222 F N 2.768 122.693 119.950 -0.041 0.000 2.206 222 F HA 0.122 4.643 4.527 -0.009 0.000 0.298 222 F C 2.365 178.130 175.800 -0.059 0.000 1.090 222 F CA 1.308 59.274 58.000 -0.056 0.000 1.323 222 F CB -0.551 38.406 39.000 -0.070 0.000 1.028 222 F HN 0.272 nan 8.300 nan 0.000 0.492 223 E N 0.414 120.488 120.200 -0.211 0.000 2.049 223 E HA -0.279 4.066 4.350 -0.009 0.000 0.198 223 E C 2.303 178.769 176.600 -0.223 0.000 1.007 223 E CA 1.430 57.663 56.400 -0.278 0.000 0.809 223 E CB -0.415 29.215 29.700 -0.117 0.000 0.749 223 E HN 0.462 nan 8.360 nan 0.000 0.450 224 A N 1.013 123.758 122.820 -0.125 0.000 1.902 224 A HA -0.119 4.196 4.320 -0.009 0.000 0.217 224 A C 2.378 179.948 177.584 -0.023 0.000 1.181 224 A CA 1.945 53.957 52.037 -0.043 0.000 0.623 224 A CB -0.764 18.217 19.000 -0.032 0.000 0.818 224 A HN 0.437 nan 8.150 nan 0.000 0.443 225 A N -0.654 122.094 122.820 -0.120 0.000 1.930 225 A HA 0.002 4.317 4.320 -0.009 0.000 0.217 225 A C 2.123 179.574 177.584 -0.220 0.000 1.175 225 A CA 1.656 53.617 52.037 -0.125 0.000 0.627 225 A CB -0.558 18.392 19.000 -0.083 0.000 0.815 225 A HN 0.659 nan 8.150 nan 0.000 0.443 226 L N -0.864 120.074 121.223 -0.475 0.000 2.046 226 L HA -0.129 4.205 4.340 -0.009 0.000 0.208 226 L C 2.291 179.088 176.870 -0.122 0.000 1.077 226 L CA 2.031 56.574 54.840 -0.497 0.000 0.747 226 L CB -0.654 40.881 42.059 -0.873 0.000 0.896 226 L HN 0.696 nan 8.230 nan 0.000 0.432 227 W N 0.048 121.221 121.300 -0.212 0.000 2.342 227 W HA -0.306 4.349 4.660 -0.007 0.000 0.297 227 W C 2.236 178.721 176.519 -0.057 0.000 1.213 227 W CA 1.821 59.107 57.345 -0.097 0.000 1.251 227 W CB -0.071 29.327 29.460 -0.104 0.000 1.136 227 W HN 0.387 nan 8.180 nan 0.000 0.526 228 Q N 0.482 120.263 119.800 -0.032 0.000 2.137 228 Q HA -0.163 4.172 4.340 -0.009 0.000 0.198 228 Q C 2.205 178.132 176.000 -0.123 0.000 0.960 228 Q CA 1.949 57.693 55.803 -0.099 0.000 0.847 228 Q CB -0.531 28.207 28.738 -0.001 0.000 0.915 228 Q HN 0.413 nan 8.270 nan 0.000 0.448 229 Q N -1.882 117.865 119.800 -0.088 0.000 2.373 229 Q HA 0.034 4.369 4.340 -0.009 0.000 0.210 229 Q C -0.385 175.638 176.000 0.038 0.000 0.913 229 Q CA -0.238 55.537 55.803 -0.046 0.000 0.911 229 Q CB 0.343 29.046 28.738 -0.059 0.000 1.040 229 Q HN 0.228 nan 8.270 nan 0.000 0.521 230 W N 3.736 124.926 121.300 -0.184 0.000 2.313 230 W HA 0.085 4.740 4.660 -0.009 0.000 0.328 230 W C -0.086 176.319 176.519 -0.190 0.000 1.197 230 W CA -1.482 55.766 57.345 -0.162 0.000 1.235 230 W CB 0.582 29.942 29.460 -0.166 0.000 1.158 230 W HN 0.110 nan 8.180 nan 0.000 0.578 231 D N 3.158 123.536 120.400 -0.036 0.000 2.372 231 D HA 0.033 4.667 4.640 -0.009 0.000 0.243 231 D C 1.141 177.273 176.300 -0.280 0.000 1.121 231 D CA -0.356 53.542 54.000 -0.170 0.000 0.898 231 D CB 0.898 41.610 40.800 -0.147 0.000 1.202 231 D HN 0.510 nan 8.370 nan 0.000 0.428 232 R N 0.659 121.015 120.500 -0.240 0.000 2.103 232 R HA -0.288 4.047 4.340 -0.009 0.000 0.242 232 R C 1.999 178.168 176.300 -0.218 0.000 1.142 232 R CA 1.951 57.915 56.100 -0.227 0.000 0.960 232 R CB -0.123 30.076 30.300 -0.169 0.000 0.858 232 R HN 0.493 nan 8.270 nan 0.000 0.439 233 Q N 0.192 119.868 119.800 -0.207 0.000 2.050 233 Q HA -0.083 4.252 4.340 -0.009 0.000 0.202 233 Q C 1.988 177.822 176.000 -0.277 0.000 0.980 233 Q CA 2.513 58.206 55.803 -0.183 0.000 0.840 233 Q CB -0.170 28.488 28.738 -0.134 0.000 0.898 233 Q HN 0.290 nan 8.270 nan 0.000 0.424 234 S N 0.156 115.572 115.700 -0.473 0.000 2.382 234 S HA -0.136 4.329 4.470 -0.009 0.000 0.228 234 S C 1.665 175.656 174.600 -1.014 0.000 1.027 234 S CA 1.118 58.847 58.200 -0.785 0.000 0.991 234 S CB -0.428 62.018 63.200 -1.257 0.000 0.823 234 S HN 0.413 nan 8.310 nan 0.000 0.469 235 L N 1.646 122.346 121.223 -0.872 0.000 2.027 235 L HA 0.127 4.462 4.340 -0.009 0.000 0.206 235 L C 0.925 177.746 176.870 -0.080 0.000 1.074 235 L CA 1.289 55.878 54.840 -0.419 0.000 0.745 235 L CB -0.536 41.449 42.059 -0.125 0.000 0.898 235 L HN 0.215 nan 8.230 nan 0.000 0.433 239 I N 1.334 122.102 120.570 0.331 0.000 2.226 239 I HA -0.248 3.917 4.170 -0.009 0.000 0.245 239 I C 1.944 178.146 176.117 0.141 0.000 1.100 239 I CA 2.175 63.614 61.300 0.231 0.000 1.374 239 I CB -0.586 37.549 38.000 0.225 0.000 1.057 239 I HN 0.315 nan 8.210 nan 0.000 0.413 240 T N 0.656 115.269 114.554 0.098 0.000 2.708 240 T HA -0.157 4.188 4.350 -0.009 0.000 0.266 240 T C 2.053 176.744 174.700 -0.015 0.000 1.037 240 T CA 1.476 63.612 62.100 0.060 0.000 1.146 240 T CB -0.370 68.525 68.868 0.045 0.000 0.865 240 T HN 0.472 nan 8.240 nan 0.000 0.435 241 A N 0.912 123.667 122.820 -0.109 0.000 1.898 241 A HA 0.025 4.340 4.320 -0.009 0.000 0.216 241 A C 2.030 179.442 177.584 -0.287 0.000 1.181 241 A CA 1.208 53.061 52.037 -0.308 0.000 0.620 241 A CB -0.989 17.607 19.000 -0.674 0.000 0.819 241 A HN 0.471 nan 8.150 nan 0.000 0.442 242 F N 0.693 120.427 119.950 -0.360 0.000 2.069 242 F HA -0.182 4.340 4.527 -0.009 0.000 0.298 242 F C 1.945 177.715 175.800 -0.050 0.000 1.113 242 F CA 1.993 59.864 58.000 -0.215 0.000 1.214 242 F CB -0.218 38.555 39.000 -0.378 0.000 0.978 242 F HN 0.144 nan 8.300 nan 0.000 0.474 243 L N -0.086 121.253 121.223 0.194 0.000 2.056 243 L HA -0.218 4.117 4.340 -0.009 0.000 0.207 243 L C 1.999 178.880 176.870 0.019 0.000 1.078 243 L CA 1.791 56.734 54.840 0.172 0.000 0.749 243 L CB -0.906 41.300 42.059 0.244 0.000 0.901 243 L HN 0.186 nan 8.230 nan 0.000 0.433 244 N N 0.073 118.762 118.700 -0.019 0.000 2.142 244 N HA -0.110 4.625 4.740 -0.009 0.000 0.186 244 N C 1.875 177.330 175.510 -0.093 0.000 1.023 244 N CA 1.066 54.089 53.050 -0.044 0.000 0.852 244 N CB -0.019 38.439 38.487 -0.047 0.000 0.998 244 N HN 0.214 nan 8.380 nan 0.000 0.424 245 I N 0.484 120.958 120.570 -0.160 0.000 2.286 245 I HA -0.156 4.009 4.170 -0.009 0.000 0.245 245 I C 2.321 178.307 176.117 -0.218 0.000 1.104 245 I CA 0.575 61.764 61.300 -0.186 0.000 1.397 245 I CB -0.289 37.584 38.000 -0.212 0.000 1.072 245 I HN 0.130 nan 8.210 nan 0.000 0.417 246 A N 1.031 123.662 122.820 -0.315 0.000 1.917 246 A HA -0.198 4.116 4.320 -0.009 0.000 0.219 246 A C 2.278 179.825 177.584 -0.062 0.000 1.182 246 A CA 1.659 53.527 52.037 -0.283 0.000 0.633 246 A CB -0.937 17.872 19.000 -0.317 0.000 0.819 246 A HN 0.416 nan 8.150 nan 0.000 0.448 247 L N -1.725 119.482 121.223 -0.026 0.000 2.217 247 L HA -0.098 4.237 4.340 -0.009 0.000 0.211 247 L C 2.200 179.069 176.870 -0.001 0.000 1.107 247 L CA 0.869 55.722 54.840 0.023 0.000 0.783 247 L CB -0.220 41.859 42.059 0.034 0.000 0.919 247 L HN 0.317 nan 8.230 nan 0.000 0.442 248 Q N -0.317 119.461 119.800 -0.037 0.000 2.280 248 Q HA 0.225 4.559 4.340 -0.009 0.000 0.201 248 Q C 0.142 176.111 176.000 -0.051 0.000 0.890 248 Q CA 0.055 55.835 55.803 -0.039 0.000 0.947 248 Q CB 0.171 28.880 28.738 -0.048 0.000 1.081 248 Q HN 0.348 nan 8.270 nan 0.000 0.502 249 L N 3.174 124.358 121.223 -0.066 0.000 2.525 249 L HA 0.053 4.388 4.340 -0.009 0.000 0.278 249 L C -1.725 175.122 176.870 -0.039 0.000 1.218 249 L CA -1.002 53.790 54.840 -0.080 0.000 0.878 249 L CB 0.199 42.190 42.059 -0.114 0.000 1.127 249 L HN 0.106 nan 8.230 nan 0.000 0.492 250 P HA 0.140 nan 4.420 nan 0.000 0.287 250 P C -0.300 176.994 177.300 -0.011 0.000 1.281 250 P CA -0.483 62.603 63.100 -0.023 0.000 0.781 250 P CB 1.367 33.049 31.700 -0.029 0.000 0.903 251 C N 1.622 120.924 119.300 0.002 0.000 2.609 251 C HA 0.273 4.728 4.460 -0.009 0.000 0.305 251 C C 0.703 175.699 174.990 0.010 0.000 1.319 251 C CA 0.345 59.371 59.018 0.013 0.000 1.793 251 C CB -0.177 27.578 27.740 0.025 0.000 2.260 251 C HN 0.550 nan 8.230 nan 0.000 0.535 252 E N -0.228 119.975 120.200 0.005 0.000 2.321 252 E HA 0.271 4.616 4.350 -0.009 0.000 0.281 252 E C -0.806 175.794 176.600 -0.000 0.000 0.910 252 E CA 0.104 56.506 56.400 0.004 0.000 0.770 252 E CB 1.966 31.670 29.700 0.007 0.000 1.225 252 E HN 0.034 nan 8.360 nan 0.000 0.417 253 S N 0.453 116.152 115.700 -0.002 0.000 2.733 253 S HA 0.049 4.514 4.470 -0.009 0.000 0.247 253 S C 0.487 175.086 174.600 -0.002 0.000 1.043 253 S CA -0.250 57.948 58.200 -0.004 0.000 1.066 253 S CB 0.689 63.885 63.200 -0.007 0.000 1.045 253 S HN 0.369 nan 8.310 nan 0.000 0.586 254 S N 2.122 117.821 115.700 -0.001 0.000 2.525 254 S HA 0.382 4.846 4.470 -0.009 0.000 0.285 254 S C 1.392 175.992 174.600 0.000 0.000 1.283 254 S CA 0.143 58.343 58.200 -0.000 0.000 1.072 254 S CB 0.727 63.928 63.200 0.001 0.000 0.867 254 S HN 0.460 nan 8.310 nan 0.000 0.492 255 A N 5.322 128.141 122.820 -0.001 0.000 1.902 255 A HA -0.026 4.289 4.320 -0.009 0.000 0.217 255 A C 2.214 179.798 177.584 0.000 0.000 1.181 255 A CA 1.628 53.664 52.037 -0.001 0.000 0.623 255 A CB -0.960 18.040 19.000 -0.001 0.000 0.818 255 A HN 0.881 nan 8.150 nan 0.000 0.443 256 V N -0.386 119.529 119.914 0.001 0.000 2.515 256 V HA -0.157 3.958 4.120 -0.009 0.000 0.250 256 V C 2.386 178.482 176.094 0.002 0.000 1.058 256 V CA 2.111 64.412 62.300 0.001 0.000 1.064 256 V CB -0.161 31.662 31.823 0.001 0.000 0.675 256 V HN 0.335 nan 8.190 nan 0.000 0.461 257 V N -0.755 119.160 119.914 0.002 0.000 2.346 257 V HA -0.136 3.979 4.120 -0.009 0.000 0.244 257 V C 2.436 178.532 176.094 0.004 0.000 1.037 257 V CA 1.801 64.103 62.300 0.004 0.000 1.029 257 V CB -0.132 31.694 31.823 0.004 0.000 0.663 257 V HN 0.402 nan 8.190 nan 0.000 0.454 258 V N 0.051 119.967 119.914 0.003 0.000 2.252 258 V HA -0.315 3.800 4.120 -0.009 0.000 0.249 258 V C 2.745 178.840 176.094 0.002 0.000 1.056 258 V CA 2.622 64.923 62.300 0.002 0.000 1.022 258 V CB -0.850 30.973 31.823 0.000 0.000 0.641 258 V HN 0.642 nan 8.190 nan 0.000 0.445 259 S N 0.257 115.957 115.700 0.001 0.000 2.359 259 S HA -0.174 4.291 4.470 -0.009 0.000 0.224 259 S C 2.094 176.695 174.600 0.002 0.000 1.035 259 S CA 2.029 60.230 58.200 0.001 0.000 1.018 259 S CB -0.802 62.398 63.200 0.001 0.000 0.876 259 S HN 0.653 nan 8.310 nan 0.000 0.448 260 G N 1.508 110.309 108.800 0.003 0.000 2.446 260 G HA2 -0.135 3.820 3.960 -0.009 0.000 0.217 260 G HA3 -0.135 3.820 3.960 -0.009 0.000 0.217 260 G C 1.472 176.375 174.900 0.004 0.000 1.168 260 G CA 1.038 46.139 45.100 0.003 0.000 0.771 260 G HN 0.534 nan 8.290 nan 0.000 0.551 261 L N -0.141 121.085 121.223 0.005 0.000 2.141 261 L HA 0.004 4.338 4.340 -0.009 0.000 0.209 261 L C 3.105 179.978 176.870 0.005 0.000 1.094 261 L CA 0.464 55.308 54.840 0.006 0.000 0.763 261 L CB -0.288 41.775 42.059 0.007 0.000 0.908 261 L HN 0.071 nan 8.230 nan 0.000 0.437 262 R N 0.001 120.503 120.500 0.004 0.000 2.152 262 R HA -0.128 4.207 4.340 -0.009 0.000 0.232 262 R C 2.294 178.596 176.300 0.003 0.000 1.117 262 R CA 1.767 57.869 56.100 0.003 0.000 0.981 262 R CB -1.279 29.022 30.300 0.002 0.000 0.870 262 R HN 0.505 nan 8.270 nan 0.000 0.451 263 T N -1.721 112.835 114.554 0.003 0.000 3.051 263 T HA 0.014 4.359 4.350 -0.009 0.000 0.269 263 T C 1.821 176.523 174.700 0.003 0.000 1.127 263 T CA 0.716 62.817 62.100 0.003 0.000 1.107 263 T CB -0.109 68.760 68.868 0.003 0.000 0.898 263 T HN 0.159 nan 8.240 nan 0.000 0.517 264 L N 1.340 122.565 121.223 0.004 0.000 2.556 264 L HA 0.325 4.660 4.340 -0.009 0.000 0.226 264 L C 0.906 177.779 176.870 0.005 0.000 1.089 264 L CA -0.326 54.517 54.840 0.005 0.000 0.864 264 L CB 0.111 42.173 42.059 0.006 0.000 1.067 264 L HN 0.243 nan 8.230 nan 0.000 0.477 265 V N -0.737 119.180 119.914 0.005 0.000 2.599 265 V HA 0.203 4.318 4.120 -0.009 0.000 0.300 265 V C -1.566 174.531 176.094 0.005 0.000 1.034 265 V CA -1.624 60.679 62.300 0.005 0.000 1.115 265 V CB -0.834 30.992 31.823 0.005 0.000 0.934 265 V HN 0.072 nan 8.190 nan 0.000 0.485 266 P HA 0.000 nan 4.420 nan 0.000 0.216 266 P CA 0.000 63.103 63.100 0.004 0.000 0.800 266 P CB 0.000 31.703 31.700 0.005 0.000 0.726