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 1pue_1_E DATA FIRST_RESID 171 DATA SEQUENCE KIRLYQFLLD LLRSGDMKDS IWWVDKDKGT FQFSSKHKEA LAHRWGIQKG DATA SEQUENCE NRKKMTYEKM ARALRNYGKT GEVKKVKKKL TYQFSGEV 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 171 K HA 0.000 nan 4.320 nan 0.000 0.191 171 K C 0.000 176.636 176.600 0.060 0.000 0.988 171 K CA 0.000 56.304 56.287 0.029 0.000 0.838 171 K CB 0.000 32.504 32.500 0.006 0.000 1.064 172 I N 2.421 123.045 120.570 0.090 0.000 2.813 172 I HA 0.103 4.267 4.170 -0.010 0.000 0.287 172 I C -0.162 176.073 176.117 0.196 0.000 1.196 172 I CA -0.037 61.342 61.300 0.131 0.000 1.421 172 I CB 0.376 38.492 38.000 0.192 0.000 1.365 172 I HN 0.420 nan 8.210 nan 0.000 0.591 173 R N 6.190 126.717 120.500 0.045 0.000 2.486 173 R HA 0.156 4.489 4.340 -0.010 0.000 0.286 173 R C 0.656 176.886 176.300 -0.116 0.000 0.999 173 R CA -0.708 55.383 56.100 -0.015 0.000 0.993 173 R CB 1.082 31.195 30.300 -0.312 0.000 1.084 173 R HN 0.671 nan 8.270 nan 0.000 0.487 174 L N 3.594 124.756 121.223 -0.102 0.000 2.013 174 L HA -0.271 4.063 4.340 -0.010 0.000 0.212 174 L C 2.210 178.968 176.870 -0.187 0.000 1.073 174 L CA 1.991 56.502 54.840 -0.547 0.000 0.753 174 L CB -0.915 40.896 42.059 -0.413 0.000 0.890 174 L HN 0.775 nan 8.230 nan 0.000 0.432 175 Y N -1.544 118.809 120.300 0.089 0.000 2.224 175 Y HA -0.175 4.373 4.550 -0.003 0.000 0.289 175 Y C 2.350 178.263 175.900 0.023 0.000 1.146 175 Y CA 1.437 59.563 58.100 0.043 0.000 1.182 175 Y CB -1.254 37.082 38.460 -0.208 0.000 0.983 175 Y HN 0.238 nan 8.280 nan 0.000 0.524 176 Q N 0.311 119.787 119.800 -0.541 0.000 2.046 176 Q HA -0.142 4.192 4.340 -0.010 0.000 0.200 176 Q C 2.267 178.199 176.000 -0.112 0.000 0.975 176 Q CA 1.697 57.334 55.803 -0.275 0.000 0.836 176 Q CB -0.918 27.632 28.738 -0.314 0.000 0.896 176 Q HN 0.661 nan 8.270 nan 0.000 0.428 177 F N 1.098 120.929 119.950 -0.199 0.000 2.063 177 F HA -0.309 4.206 4.527 -0.021 0.000 0.298 177 F C 1.790 177.525 175.800 -0.108 0.000 1.109 177 F CA 1.290 59.222 58.000 -0.113 0.000 1.212 177 F CB -0.362 38.526 39.000 -0.186 0.000 0.973 177 F HN 0.074 nan 8.300 nan 0.000 0.480 178 L N -0.175 120.955 121.223 -0.155 0.000 2.046 178 L HA -0.176 4.157 4.340 -0.010 0.000 0.208 178 L C 2.365 179.081 176.870 -0.257 0.000 1.077 178 L CA 1.476 56.184 54.840 -0.221 0.000 0.747 178 L CB -1.679 40.342 42.059 -0.063 0.000 0.896 178 L HN 0.347 nan 8.230 nan 0.000 0.432 179 L N -0.410 120.732 121.223 -0.135 0.000 2.027 179 L HA -0.184 4.150 4.340 -0.010 0.000 0.206 179 L C 2.055 178.792 176.870 -0.221 0.000 1.074 179 L CA 1.711 56.394 54.840 -0.261 0.000 0.745 179 L CB -0.823 40.964 42.059 -0.453 0.000 0.898 179 L HN 0.244 nan 8.230 nan 0.000 0.433 180 D N -0.702 119.573 120.400 -0.208 0.000 2.182 180 D HA -0.192 4.441 4.640 -0.010 0.000 0.201 180 D C 2.194 178.370 176.300 -0.205 0.000 0.986 180 D CA 1.145 55.041 54.000 -0.172 0.000 0.847 180 D CB -0.108 40.602 40.800 -0.149 0.000 0.942 180 D HN 0.244 nan 8.370 nan 0.000 0.467 181 L N 0.101 121.133 121.223 -0.317 0.000 2.044 181 L HA -0.032 4.302 4.340 -0.010 0.000 0.205 181 L C 2.319 179.046 176.870 -0.238 0.000 1.075 181 L CA 1.015 55.671 54.840 -0.306 0.000 0.747 181 L CB -0.464 41.336 42.059 -0.431 0.000 0.903 181 L HN 0.035 nan 8.230 nan 0.000 0.435 182 L N -1.010 120.025 121.223 -0.314 0.000 2.012 182 L HA -0.238 4.095 4.340 -0.010 0.000 0.210 182 L C 2.576 179.399 176.870 -0.078 0.000 1.073 182 L CA 1.381 55.987 54.840 -0.390 0.000 0.748 182 L CB -0.403 41.150 42.059 -0.842 0.000 0.891 182 L HN 0.195 nan 8.230 nan 0.000 0.431 183 R N -1.061 119.449 120.500 0.017 0.000 2.280 183 R HA -0.033 4.301 4.340 -0.010 0.000 0.207 183 R C 2.212 178.536 176.300 0.041 0.000 1.043 183 R CA 0.936 57.100 56.100 0.107 0.000 1.006 183 R CB -0.076 30.271 30.300 0.079 0.000 0.885 183 R HN 0.315 nan 8.270 nan 0.000 0.467 184 S N -1.073 114.618 115.700 -0.014 0.000 2.412 184 S HA 0.133 4.596 4.470 -0.010 0.000 0.223 184 S C 1.426 176.024 174.600 -0.003 0.000 1.048 184 S CA 0.839 59.029 58.200 -0.017 0.000 0.954 184 S CB 0.741 63.912 63.200 -0.048 0.000 0.840 184 S HN 0.565 nan 8.310 nan 0.000 0.503 185 G N 1.397 110.185 108.800 -0.019 0.000 2.184 185 G HA2 -0.162 3.792 3.960 -0.010 0.000 0.206 185 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.206 185 G C -0.315 174.579 174.900 -0.012 0.000 0.995 185 G CA -0.012 45.087 45.100 -0.002 0.000 0.651 185 G HN 0.443 nan 8.290 nan 0.000 0.511 186 D N 0.008 120.389 120.400 -0.031 0.000 2.329 186 D HA 0.593 5.227 4.640 -0.010 0.000 0.246 186 D C 1.663 177.951 176.300 -0.019 0.000 1.111 186 D CA 0.199 54.189 54.000 -0.016 0.000 0.941 186 D CB 0.186 40.977 40.800 -0.014 0.000 1.169 186 D HN 0.328 nan 8.370 nan 0.000 0.441 187 M N 0.611 120.218 119.600 0.011 0.000 2.705 187 M HA -0.245 4.228 4.480 -0.010 0.000 0.213 187 M C 0.437 176.774 176.300 0.062 0.000 0.480 187 M CA 0.403 55.724 55.300 0.034 0.000 0.656 187 M CB -1.209 31.407 32.600 0.028 0.000 2.443 187 M HN 0.464 nan 8.290 nan 0.000 0.703 188 K N 0.273 120.719 120.400 0.076 0.000 2.525 188 K HA -0.017 4.297 4.320 -0.010 0.000 0.192 188 K C 1.082 177.833 176.600 0.252 0.000 1.029 188 K CA 0.643 57.027 56.287 0.161 0.000 1.029 188 K CB 0.176 32.735 32.500 0.099 0.000 0.814 188 K HN 0.498 nan 8.250 nan 0.000 0.503 189 D N -0.292 120.193 120.400 0.141 0.000 2.271 189 D HA 0.003 4.637 4.640 -0.010 0.000 0.206 189 D C 1.368 177.833 176.300 0.274 0.000 0.967 189 D CA 0.830 54.875 54.000 0.075 0.000 0.867 189 D CB 0.529 41.186 40.800 -0.240 0.000 0.960 189 D HN 0.028 nan 8.370 nan 0.000 0.509 190 S N 0.181 116.010 115.700 0.214 0.000 2.441 190 S HA 0.174 4.637 4.470 -0.010 0.000 0.224 190 S C 0.959 175.511 174.600 -0.081 0.000 1.043 190 S CA -0.021 58.281 58.200 0.170 0.000 0.948 190 S CB 1.417 64.725 63.200 0.181 0.000 0.810 190 S HN 0.182 nan 8.310 nan 0.000 0.504 191 I N 0.386 120.847 120.570 -0.182 0.000 2.918 191 I HA 0.543 4.707 4.170 -0.010 0.000 0.301 191 I C -2.295 173.633 176.117 -0.315 0.000 1.312 191 I CA -1.094 59.847 61.300 -0.600 0.000 1.007 191 I CB 2.004 39.729 38.000 -0.458 0.000 1.281 191 I HN 0.414 nan 8.210 nan 0.000 0.440 192 W N 3.204 124.386 121.300 -0.197 0.000 2.989 192 W HA 0.509 5.163 4.660 -0.010 0.000 0.344 192 W C -2.407 174.022 176.519 -0.150 0.000 1.233 192 W CA -1.359 55.877 57.345 -0.182 0.000 1.187 192 W CB -0.179 29.251 29.460 -0.051 0.000 1.443 192 W HN 0.366 nan 8.180 nan 0.000 0.573 193 W N 1.857 123.354 121.300 0.327 0.000 2.266 193 W HA 0.405 5.060 4.660 -0.009 0.000 0.317 193 W C 0.833 177.536 176.519 0.307 0.000 1.310 193 W CA -0.565 56.932 57.345 0.254 0.000 1.207 193 W CB 1.140 30.704 29.460 0.174 0.000 1.199 193 W HN 0.247 nan 8.180 nan 0.000 0.544 194 V N 1.663 121.887 119.914 0.516 0.000 2.426 194 V HA -0.079 4.034 4.120 -0.010 0.000 0.242 194 V C 0.024 176.280 176.094 0.270 0.000 1.036 194 V CA 1.553 64.065 62.300 0.354 0.000 1.044 194 V CB -0.124 31.840 31.823 0.235 0.000 0.688 194 V HN 0.470 nan 8.190 nan 0.000 0.462 195 D N -0.798 119.766 120.400 0.273 0.000 2.330 195 D HA 0.166 4.800 4.640 -0.010 0.000 0.249 195 D C 0.812 177.157 176.300 0.075 0.000 1.306 195 D CA -0.248 53.837 54.000 0.142 0.000 0.956 195 D CB 1.377 42.233 40.800 0.094 0.000 1.261 195 D HN 0.072 nan 8.370 nan 0.000 0.544 196 K N 2.296 122.642 120.400 -0.089 0.000 2.020 196 K HA -0.187 4.126 4.320 -0.010 0.000 0.212 196 K C 0.759 177.046 176.600 -0.521 0.000 1.050 196 K CA 1.531 57.428 56.287 -0.649 0.000 0.929 196 K CB 0.231 32.276 32.500 -0.759 0.000 0.714 196 K HN 0.297 nan 8.250 nan 0.000 0.443 197 D N 0.357 120.592 120.400 -0.274 0.000 2.158 197 D HA -0.187 4.447 4.640 -0.010 0.000 0.197 197 D C 1.775 178.004 176.300 -0.119 0.000 0.995 197 D CA 1.308 55.198 54.000 -0.183 0.000 0.846 197 D CB -0.030 40.706 40.800 -0.107 0.000 0.941 197 D HN 0.317 nan 8.370 nan 0.000 0.456 198 K N -0.402 119.959 120.400 -0.064 0.000 2.365 198 K HA 0.049 4.363 4.320 -0.010 0.000 0.197 198 K C 0.980 177.625 176.600 0.075 0.000 1.042 198 K CA 0.881 57.173 56.287 0.009 0.000 0.987 198 K CB 0.362 32.883 32.500 0.035 0.000 0.779 198 K HN 0.157 nan 8.250 nan 0.000 0.484 199 G N 1.159 110.006 108.800 0.078 0.000 2.132 199 G HA2 -0.241 3.712 3.960 -0.010 0.000 0.234 199 G HA3 -0.241 3.712 3.960 -0.010 0.000 0.234 199 G C -0.052 175.215 174.900 0.613 0.000 0.989 199 G CA 0.420 45.728 45.100 0.347 0.000 0.676 199 G HN 0.435 nan 8.290 nan 0.000 0.522 200 T N -0.302 114.531 114.554 0.466 0.000 2.771 200 T HA 0.693 5.037 4.350 -0.010 0.000 0.291 200 T C -0.162 174.852 174.700 0.523 0.000 0.954 200 T CA -0.283 62.038 62.100 0.367 0.000 1.045 200 T CB 1.369 70.343 68.868 0.177 0.000 0.917 200 T HN 1.341 nan 8.240 nan 0.000 0.484 201 F N 0.192 120.184 119.950 0.070 0.000 2.577 201 F HA 0.793 5.315 4.527 -0.009 0.000 0.318 201 F C -0.613 174.984 175.800 -0.339 0.000 1.065 201 F CA -1.472 56.415 58.000 -0.187 0.000 0.929 201 F CB 1.957 40.648 39.000 -0.515 0.000 1.237 201 F HN 0.706 nan 8.300 nan 0.000 0.468 202 Q N 1.873 121.363 119.800 -0.517 0.000 2.423 202 Q HA 0.570 4.903 4.340 -0.010 0.000 0.278 202 Q C -2.062 173.274 176.000 -1.105 0.000 1.097 202 Q CA -0.748 54.669 55.803 -0.644 0.000 0.809 202 Q CB 2.305 30.904 28.738 -0.232 0.000 1.391 202 Q HN 0.715 nan 8.270 nan 0.000 0.428 203 F N 0.375 120.021 119.950 -0.506 0.000 2.403 203 F HA 0.414 4.933 4.527 -0.013 0.000 0.326 203 F C 0.649 176.136 175.800 -0.521 0.000 1.081 203 F CA -0.379 57.297 58.000 -0.539 0.000 1.041 203 F CB 1.946 40.746 39.000 -0.333 0.000 1.234 203 F HN 0.407 nan 8.300 nan 0.000 0.503 204 S N 0.277 115.863 115.700 -0.190 0.000 2.562 204 S HA 0.229 4.692 4.470 -0.010 0.000 0.275 204 S C 0.858 175.506 174.600 0.081 0.000 1.281 204 S CA -0.547 57.752 58.200 0.164 0.000 1.045 204 S CB 0.992 64.438 63.200 0.410 0.000 0.962 204 S HN 0.650 nan 8.310 nan 0.000 0.503 205 S N 4.348 120.106 115.700 0.096 0.000 2.348 205 S HA -0.062 4.402 4.470 -0.010 0.000 0.221 205 S C 1.658 176.224 174.600 -0.056 0.000 1.033 205 S CA 1.069 59.262 58.200 -0.012 0.000 1.010 205 S CB -0.229 62.981 63.200 0.017 0.000 0.891 205 S HN 0.765 nan 8.310 nan 0.000 0.442 206 K N 0.184 120.551 120.400 -0.056 0.000 2.366 206 K HA 0.027 4.341 4.320 -0.010 0.000 0.198 206 K C 0.873 177.189 176.600 -0.472 0.000 1.044 206 K CA 0.808 56.931 56.287 -0.273 0.000 0.973 206 K CB -0.046 32.230 32.500 -0.373 0.000 0.767 206 K HN 0.533 nan 8.250 nan 0.000 0.475 207 H N 0.035 119.142 119.070 0.062 0.000 2.923 207 H HA 0.104 4.653 4.556 -0.012 0.000 0.268 207 H C 1.222 176.587 175.328 0.061 0.000 1.148 207 H CA 0.042 56.135 56.048 0.076 0.000 1.146 207 H CB 0.634 30.467 29.762 0.118 0.000 1.607 207 H HN 0.206 nan 8.280 nan 0.000 0.566 208 K N 1.022 121.456 120.400 0.055 0.000 2.097 208 K HA -0.102 4.212 4.320 -0.010 0.000 0.206 208 K C 1.258 177.888 176.600 0.049 0.000 1.049 208 K CA 1.038 57.318 56.287 -0.013 0.000 0.933 208 K CB 0.195 32.465 32.500 -0.385 0.000 0.717 208 K HN -0.005 nan 8.250 nan 0.000 0.442 209 E N 1.319 121.546 120.200 0.044 0.000 2.160 209 E HA -0.161 4.183 4.350 -0.010 0.000 0.195 209 E C 2.142 178.838 176.600 0.161 0.000 0.991 209 E CA 1.465 57.923 56.400 0.096 0.000 0.810 209 E CB -0.248 29.484 29.700 0.054 0.000 0.742 209 E HN 0.531 nan 8.360 nan 0.000 0.466 210 A N 1.287 124.210 122.820 0.172 0.000 1.969 210 A HA -0.109 4.205 4.320 -0.010 0.000 0.218 210 A C 2.112 179.827 177.584 0.219 0.000 1.169 210 A CA 0.899 53.058 52.037 0.203 0.000 0.635 210 A CB -0.310 18.806 19.000 0.192 0.000 0.810 210 A HN 0.240 nan 8.150 nan 0.000 0.445 211 L N -0.278 121.085 121.223 0.233 0.000 2.095 211 L HA 0.100 4.434 4.340 -0.010 0.000 0.204 211 L C 2.404 179.475 176.870 0.334 0.000 1.080 211 L CA 2.409 57.428 54.840 0.298 0.000 0.759 211 L CB -1.501 40.744 42.059 0.310 0.000 0.914 211 L HN 0.307 nan 8.230 nan 0.000 0.439 212 A N -1.082 121.897 122.820 0.266 0.000 1.930 212 A HA -0.256 4.057 4.320 -0.010 0.000 0.217 212 A C 2.358 180.100 177.584 0.263 0.000 1.175 212 A CA 1.501 53.688 52.037 0.251 0.000 0.627 212 A CB -1.061 18.053 19.000 0.190 0.000 0.815 212 A HN 0.754 nan 8.150 nan 0.000 0.443 213 H N -0.893 118.247 119.070 0.116 0.000 2.389 213 H HA -0.047 4.507 4.556 -0.003 0.000 0.299 213 H C 2.367 177.725 175.328 0.050 0.000 1.081 213 H CA 1.104 57.189 56.048 0.061 0.000 1.345 213 H CB -0.023 29.772 29.762 0.055 0.000 1.393 213 H HN 0.463 nan 8.280 nan 0.000 0.520 214 R N 0.421 120.955 120.500 0.057 0.000 2.096 214 R HA -0.169 4.165 4.340 -0.010 0.000 0.235 214 R C 2.409 178.703 176.300 -0.011 0.000 1.127 214 R CA 1.375 57.483 56.100 0.014 0.000 0.968 214 R CB -0.571 29.852 30.300 0.205 0.000 0.861 214 R HN 0.591 nan 8.270 nan 0.000 0.440 215 W N 0.918 122.067 121.300 -0.252 0.000 2.355 215 W HA -0.147 4.513 4.660 -0.001 0.000 0.309 215 W C 1.548 177.870 176.519 -0.327 0.000 1.206 215 W CA 1.520 58.490 57.345 -0.625 0.000 1.284 215 W CB -0.397 28.704 29.460 -0.598 0.000 1.145 215 W HN 0.242 nan 8.180 nan 0.000 0.502 216 G N 1.156 109.718 108.800 -0.397 0.000 2.404 216 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.215 216 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.215 216 G C 1.503 176.219 174.900 -0.306 0.000 1.174 216 G CA 1.410 46.270 45.100 -0.400 0.000 0.780 216 G HN 0.317 nan 8.290 nan 0.000 0.537 217 I N 0.427 120.880 120.570 -0.194 0.000 2.163 217 I HA -0.272 3.892 4.170 -0.010 0.000 0.243 217 I C 2.834 178.834 176.117 -0.194 0.000 1.085 217 I CA 1.752 62.953 61.300 -0.166 0.000 1.347 217 I CB -0.329 37.558 38.000 -0.187 0.000 1.044 217 I HN 0.261 nan 8.210 nan 0.000 0.408 218 Q N 1.090 120.748 119.800 -0.237 0.000 2.119 218 Q HA -0.200 4.134 4.340 -0.010 0.000 0.201 218 Q C 2.045 177.852 176.000 -0.322 0.000 0.972 218 Q CA 1.264 56.938 55.803 -0.215 0.000 0.847 218 Q CB 0.161 28.817 28.738 -0.137 0.000 0.903 218 Q HN 0.262 nan 8.270 nan 0.000 0.433 219 K N -0.512 119.557 120.400 -0.553 0.000 2.288 219 K HA 0.006 4.320 4.320 -0.010 0.000 0.201 219 K C 0.986 177.395 176.600 -0.318 0.000 1.048 219 K CA 0.935 56.890 56.287 -0.554 0.000 0.956 219 K CB -0.013 31.958 32.500 -0.883 0.000 0.746 219 K HN 0.462 nan 8.250 nan 0.000 0.461 220 G N 2.139 110.787 108.800 -0.254 0.000 2.198 220 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.257 220 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.257 220 G C -0.380 174.429 174.900 -0.151 0.000 1.042 220 G CA 0.193 45.195 45.100 -0.163 0.000 0.791 220 G HN 0.422 nan 8.290 nan 0.000 0.502 221 N N -0.544 118.046 118.700 -0.185 0.000 2.508 221 N HA 0.396 5.130 4.740 -0.010 0.000 0.264 221 N C 1.734 177.185 175.510 -0.098 0.000 1.216 221 N CA 0.026 52.986 53.050 -0.149 0.000 0.943 221 N CB 0.346 38.725 38.487 -0.179 0.000 1.113 221 N HN 0.525 nan 8.380 nan 0.000 0.447 222 R N 0.986 121.440 120.500 -0.076 0.000 2.193 222 R HA 0.087 4.421 4.340 -0.010 0.000 0.213 222 R C 0.027 176.298 176.300 -0.049 0.000 1.055 222 R CA 0.793 56.859 56.100 -0.056 0.000 0.995 222 R CB -0.009 30.263 30.300 -0.047 0.000 0.893 222 R HN 0.419 nan 8.270 nan 0.000 0.459 223 K N 1.353 121.719 120.400 -0.056 0.000 2.258 223 K HA 0.264 4.578 4.320 -0.010 0.000 0.236 223 K C -0.866 175.701 176.600 -0.055 0.000 1.008 223 K CA -0.950 55.306 56.287 -0.051 0.000 0.869 223 K CB 1.939 34.409 32.500 -0.049 0.000 1.171 223 K HN -0.157 nan 8.250 nan 0.000 0.447 224 K N 1.714 122.078 120.400 -0.059 0.000 2.276 224 K HA 0.118 4.432 4.320 -0.010 0.000 0.283 224 K C -0.320 176.246 176.600 -0.056 0.000 1.044 224 K CA -0.406 55.838 56.287 -0.072 0.000 0.944 224 K CB 0.636 33.046 32.500 -0.150 0.000 1.012 224 K HN 0.371 nan 8.250 nan 0.000 0.472 225 M N 3.990 123.582 119.600 -0.013 0.000 2.200 225 M HA 0.090 4.564 4.480 -0.010 0.000 0.355 225 M C -0.605 175.714 176.300 0.031 0.000 1.283 225 M CA 0.417 55.725 55.300 0.014 0.000 1.124 225 M CB 0.881 33.500 32.600 0.033 0.000 1.625 225 M HN 0.707 nan 8.290 nan 0.000 0.463 226 T N 2.317 116.883 114.554 0.020 0.000 2.950 226 T HA 0.326 4.669 4.350 -0.010 0.000 0.288 226 T C 0.461 175.185 174.700 0.040 0.000 1.035 226 T CA -0.615 61.504 62.100 0.031 0.000 1.028 226 T CB 0.633 69.503 68.868 0.003 0.000 1.109 226 T HN 0.656 nan 8.240 nan 0.000 0.514 227 Y N 0.524 120.789 120.300 -0.059 0.000 2.242 227 Y HA -0.019 4.524 4.550 -0.012 0.000 0.291 227 Y C 2.470 178.301 175.900 -0.115 0.000 1.137 227 Y CA 2.016 60.040 58.100 -0.126 0.000 1.181 227 Y CB -0.190 38.177 38.460 -0.155 0.000 0.989 227 Y HN 0.947 nan 8.280 nan 0.000 0.527 228 E N 0.299 120.420 120.200 -0.132 0.000 2.058 228 E HA -0.261 4.082 4.350 -0.010 0.000 0.194 228 E C 2.059 178.533 176.600 -0.210 0.000 0.997 228 E CA 1.755 58.051 56.400 -0.173 0.000 0.801 228 E CB -0.121 29.553 29.700 -0.044 0.000 0.746 228 E HN 0.470 nan 8.360 nan 0.000 0.450 229 K N -0.075 120.243 120.400 -0.137 0.000 2.148 229 K HA -0.107 4.207 4.320 -0.010 0.000 0.204 229 K C 2.226 178.746 176.600 -0.133 0.000 1.050 229 K CA 1.249 57.473 56.287 -0.105 0.000 0.942 229 K CB -0.126 32.344 32.500 -0.051 0.000 0.724 229 K HN 0.282 nan 8.250 nan 0.000 0.446 230 M N 0.313 119.799 119.600 -0.190 0.000 2.132 230 M HA -0.116 4.357 4.480 -0.010 0.000 0.263 230 M C 2.110 178.184 176.300 -0.376 0.000 1.065 230 M CA 1.461 56.630 55.300 -0.217 0.000 1.122 230 M CB -0.039 32.437 32.600 -0.206 0.000 1.365 230 M HN 0.149 nan 8.290 nan 0.000 0.411 231 A N 0.343 122.801 122.820 -0.603 0.000 1.969 231 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 231 A C 1.983 179.424 177.584 -0.238 0.000 1.169 231 A CA 1.858 53.592 52.037 -0.505 0.000 0.635 231 A CB -0.662 17.962 19.000 -0.627 0.000 0.810 231 A HN 0.574 nan 8.150 nan 0.000 0.445 232 R N 0.392 120.769 120.500 -0.205 0.000 2.083 232 R HA -0.109 4.225 4.340 -0.010 0.000 0.237 232 R C 2.074 178.300 176.300 -0.124 0.000 1.137 232 R CA 2.195 58.221 56.100 -0.123 0.000 0.951 232 R CB -0.779 29.460 30.300 -0.101 0.000 0.851 232 R HN 0.375 nan 8.270 nan 0.000 0.434 233 A N 0.121 122.851 122.820 -0.151 0.000 1.897 233 A HA -0.038 4.275 4.320 -0.010 0.000 0.215 233 A C 2.019 179.422 177.584 -0.301 0.000 1.181 233 A CA 1.124 53.044 52.037 -0.195 0.000 0.620 233 A CB -0.562 18.354 19.000 -0.140 0.000 0.821 233 A HN 0.319 nan 8.150 nan 0.000 0.443 234 L N -0.004 121.083 121.223 -0.225 0.000 2.042 234 L HA -0.122 4.212 4.340 -0.010 0.000 0.210 234 L C 2.496 179.377 176.870 0.018 0.000 1.076 234 L CA 1.709 56.483 54.840 -0.109 0.000 0.749 234 L CB -0.757 41.173 42.059 -0.214 0.000 0.893 234 L HN 0.351 nan 8.230 nan 0.000 0.432 235 R N -0.897 119.607 120.500 0.006 0.000 2.193 235 R HA -0.125 4.209 4.340 -0.010 0.000 0.229 235 R C 1.885 178.204 176.300 0.032 0.000 1.110 235 R CA 1.199 57.338 56.100 0.066 0.000 0.988 235 R CB -0.389 29.932 30.300 0.035 0.000 0.871 235 R HN 0.586 nan 8.270 nan 0.000 0.458 236 N N -0.526 118.135 118.700 -0.066 0.000 2.381 236 N HA -0.144 4.589 4.740 -0.010 0.000 0.182 236 N C 0.785 176.320 175.510 0.041 0.000 1.025 236 N CA 0.563 53.575 53.050 -0.064 0.000 0.888 236 N CB 0.047 38.443 38.487 -0.152 0.000 0.965 236 N HN 0.187 nan 8.380 nan 0.000 0.438 237 Y N 0.428 120.773 120.300 0.076 0.000 2.439 237 Y HA 0.051 4.593 4.550 -0.014 0.000 0.292 237 Y C 2.423 178.366 175.900 0.071 0.000 1.130 237 Y CA 0.265 58.415 58.100 0.083 0.000 1.254 237 Y CB -0.736 37.790 38.460 0.110 0.000 1.000 237 Y HN 0.029 nan 8.280 nan 0.000 0.554 238 G N -0.557 108.378 108.800 0.225 0.000 2.598 238 G HA2 -0.142 3.811 3.960 -0.010 0.000 0.215 238 G HA3 -0.142 3.811 3.960 -0.010 0.000 0.215 238 G C 1.815 176.777 174.900 0.104 0.000 1.131 238 G CA 0.470 45.656 45.100 0.144 0.000 0.785 238 G HN 0.124 nan 8.290 nan 0.000 0.539 239 K N 0.410 120.874 120.400 0.107 0.000 2.166 239 K HA 0.020 4.334 4.320 -0.010 0.000 0.201 239 K C 2.461 179.111 176.600 0.083 0.000 1.052 239 K CA 1.397 57.731 56.287 0.077 0.000 0.969 239 K CB -0.355 32.182 32.500 0.062 0.000 0.761 239 K HN 0.424 nan 8.250 nan 0.000 0.459 240 T N -3.124 111.501 114.554 0.118 0.000 3.069 240 T HA 0.279 4.623 4.350 -0.010 0.000 0.252 240 T C 1.303 176.047 174.700 0.074 0.000 1.053 240 T CA 0.512 62.674 62.100 0.103 0.000 0.964 240 T CB 0.481 69.432 68.868 0.138 0.000 1.005 240 T HN 0.262 nan 8.240 nan 0.000 0.532 241 G N 1.670 110.519 108.800 0.081 0.000 2.205 241 G HA2 -0.325 3.628 3.960 -0.010 0.000 0.261 241 G HA3 -0.325 3.628 3.960 -0.010 0.000 0.261 241 G C 0.690 175.593 174.900 0.007 0.000 0.980 241 G CA 0.467 45.595 45.100 0.046 0.000 0.632 241 G HN 0.530 nan 8.290 nan 0.000 0.533 242 E N -0.542 119.623 120.200 -0.059 0.000 2.118 242 E HA 0.241 4.585 4.350 -0.010 0.000 0.195 242 E C 1.063 177.609 176.600 -0.089 0.000 0.992 242 E CA 1.581 57.830 56.400 -0.252 0.000 0.804 242 E CB 0.110 29.388 29.700 -0.703 0.000 0.741 242 E HN 0.638 nan 8.360 nan 0.000 0.458 243 V N -0.209 119.731 119.914 0.043 0.000 2.932 243 V HA 0.410 4.523 4.120 -0.010 0.000 0.307 243 V C -0.785 175.429 176.094 0.201 0.000 1.147 243 V CA -1.125 61.273 62.300 0.163 0.000 0.951 243 V CB 2.369 34.321 31.823 0.215 0.000 1.031 243 V HN -0.127 nan 8.190 nan 0.000 0.426 244 K N 1.497 122.000 120.400 0.172 0.000 2.385 244 K HA 0.675 4.988 4.320 -0.010 0.000 0.248 244 K C -0.897 175.731 176.600 0.046 0.000 0.955 244 K CA -0.904 55.453 56.287 0.117 0.000 0.816 244 K CB 1.893 34.430 32.500 0.061 0.000 1.250 244 K HN 0.585 nan 8.250 nan 0.000 0.434 245 K N 1.332 121.694 120.400 -0.064 0.000 2.276 245 K HA 0.318 4.631 4.320 -0.010 0.000 0.283 245 K C -0.863 175.578 176.600 -0.265 0.000 1.044 245 K CA -0.518 55.545 56.287 -0.373 0.000 0.944 245 K CB 0.818 33.119 32.500 -0.331 0.000 1.012 245 K HN 0.430 nan 8.250 nan 0.000 0.472 246 V N 2.150 121.871 119.914 -0.322 0.000 2.630 246 V HA 0.476 4.589 4.120 -0.010 0.000 0.305 246 V C -0.590 175.398 176.094 -0.176 0.000 1.046 246 V CA -0.732 61.459 62.300 -0.182 0.000 0.934 246 V CB 1.435 33.180 31.823 -0.130 0.000 1.003 246 V HN 0.771 nan 8.190 nan 0.000 0.451 247 K N 3.853 124.188 120.400 -0.108 0.000 3.256 247 K HA 0.257 4.570 4.320 -0.010 0.000 0.285 247 K C -0.026 176.534 176.600 -0.066 0.000 1.086 247 K CA 0.422 56.659 56.287 -0.084 0.000 1.125 247 K CB -0.493 31.976 32.500 -0.053 0.000 1.292 247 K HN 0.660 nan 8.250 nan 0.000 0.312 248 K N 0.864 121.214 120.400 -0.084 0.000 2.502 248 K HA 0.196 4.510 4.320 -0.010 0.000 0.257 248 K C -1.023 175.545 176.600 -0.055 0.000 0.938 248 K CA -0.955 55.303 56.287 -0.048 0.000 0.819 248 K CB 1.388 33.870 32.500 -0.031 0.000 1.333 248 K HN 0.010 nan 8.250 nan 0.000 0.434 249 K N 4.315 124.708 120.400 -0.013 0.000 2.402 249 K HA -0.033 4.281 4.320 -0.010 0.000 0.279 249 K C -0.027 176.588 176.600 0.025 0.000 1.082 249 K CA 0.196 56.488 56.287 0.009 0.000 1.080 249 K CB 0.035 32.553 32.500 0.031 0.000 0.899 249 K HN 0.551 nan 8.250 nan 0.000 0.469 250 L N 1.568 122.818 121.223 0.045 0.000 4.496 250 L HA -0.228 4.106 4.340 -0.010 0.000 0.419 250 L C 0.332 177.269 176.870 0.111 0.000 1.139 250 L CA 1.911 56.848 54.840 0.161 0.000 0.975 250 L CB -3.448 38.690 42.059 0.131 0.000 2.099 250 L HN 0.895 nan 8.230 nan 0.000 0.818 251 T N -2.153 112.342 114.554 -0.098 0.000 2.794 251 T HA 0.682 5.026 4.350 -0.010 0.000 0.280 251 T C -0.369 174.055 174.700 -0.460 0.000 0.987 251 T CA -0.327 61.633 62.100 -0.233 0.000 0.993 251 T CB 2.153 70.929 68.868 -0.154 0.000 0.939 251 T HN 0.088 nan 8.240 nan 0.000 0.449 252 Y N 1.041 120.911 120.300 -0.718 0.000 2.659 252 Y HA 0.663 5.209 4.550 -0.007 0.000 0.333 252 Y C 0.184 175.697 175.900 -0.645 0.000 1.064 252 Y CA -1.102 56.577 58.100 -0.701 0.000 1.141 252 Y CB 2.196 40.125 38.460 -0.886 0.000 1.316 252 Y HN 0.741 nan 8.280 nan 0.000 0.509 253 Q N 1.002 120.744 119.800 -0.096 0.000 2.268 253 Q HA 0.402 4.736 4.340 -0.010 0.000 0.266 253 Q C -1.961 174.182 176.000 0.238 0.000 1.006 253 Q CA -0.576 55.295 55.803 0.113 0.000 0.824 253 Q CB 1.254 30.039 28.738 0.080 0.000 1.306 253 Q HN 0.560 nan 8.270 nan 0.000 0.424 254 F N 1.373 121.562 119.950 0.399 0.000 2.459 254 F HA 0.200 4.719 4.527 -0.013 0.000 0.346 254 F C 1.230 177.086 175.800 0.094 0.000 1.128 254 F CA 0.180 58.307 58.000 0.212 0.000 1.268 254 F CB 1.080 40.184 39.000 0.174 0.000 1.161 254 F HN 0.534 nan 8.300 nan 0.000 0.583 255 S N 0.843 116.682 115.700 0.231 0.000 2.645 255 S HA 0.478 4.942 4.470 -0.010 0.000 0.266 255 S C 0.551 175.183 174.600 0.053 0.000 1.258 255 S CA -0.565 57.692 58.200 0.095 0.000 0.990 255 S CB 0.985 64.197 63.200 0.019 0.000 0.967 255 S HN 0.984 nan 8.310 nan 0.000 0.556 256 G N 0.510 109.323 108.800 0.022 0.000 2.515 256 G HA2 0.267 4.221 3.960 -0.010 0.000 0.290 256 G HA3 0.267 4.221 3.960 -0.010 0.000 0.290 256 G C 0.493 175.373 174.900 -0.034 0.000 0.795 256 G CA 0.352 45.450 45.100 -0.004 0.000 1.866 256 G HN 0.916 nan 8.290 nan 0.000 0.476 257 E N 0.620 120.790 120.200 -0.050 0.000 2.195 257 E HA 0.021 4.365 4.350 -0.010 0.000 0.153 257 E C -0.555 175.965 176.600 -0.133 0.000 0.856 257 E CA 0.108 56.450 56.400 -0.096 0.000 1.326 257 E CB 0.213 29.829 29.700 -0.140 0.000 1.891 257 E HN 0.404 nan 8.360 nan 0.000 0.660 258 V N 0.000 119.864 119.914 -0.083 0.000 2.409 258 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 258 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 258 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 258 V HN 0.000 nan 8.190 nan 0.000 0.556