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 2g3k_1_D DATA FIRST_RESID 148 DATA SEQUENCE FNAKYVAEAT GNFITVXDAL KLNYNAKDQL HPLLAELLIS INRVTRDDFE DATA SEQUENCE NRSKLIDWIV RINKLSIGDT LTETQIRELL FDLELAYKSF YALL 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 148 F HA 0.000 nan 4.527 nan 0.000 0.279 148 F C 0.000 175.809 175.800 0.016 0.000 0.967 148 F CA 0.000 58.011 58.000 0.019 0.000 1.383 148 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 149 N N 2.672 121.541 118.700 0.281 0.000 2.419 149 N HA 0.369 5.109 4.740 0.000 0.000 0.264 149 N C 0.488 176.019 175.510 0.036 0.000 1.031 149 N CA 0.494 53.586 53.050 0.071 0.000 0.951 149 N CB 2.010 40.449 38.487 -0.080 0.000 1.101 149 N HN 0.822 nan 8.380 nan 0.000 0.488 150 A N 5.008 127.822 122.820 -0.010 0.000 1.930 150 A HA -0.159 4.162 4.320 0.000 0.000 0.217 150 A C 2.119 179.705 177.584 0.004 0.000 1.175 150 A CA 1.264 53.303 52.037 0.003 0.000 0.627 150 A CB -0.319 18.679 19.000 -0.004 0.000 0.815 150 A HN 0.845 nan 8.150 nan 0.000 0.443 151 K N -0.941 119.418 120.400 -0.069 0.000 1.978 151 K HA -0.195 4.125 4.320 0.000 0.000 0.214 151 K C 1.856 178.512 176.600 0.093 0.000 1.049 151 K CA 1.978 58.240 56.287 -0.042 0.000 0.939 151 K CB -0.497 31.916 32.500 -0.145 0.000 0.721 151 K HN 0.628 nan 8.250 nan 0.000 0.441 152 Y N 0.394 120.742 120.300 0.080 0.000 2.193 152 Y HA -0.276 4.274 4.550 0.000 0.000 0.285 152 Y C 2.356 178.335 175.900 0.132 0.000 1.166 152 Y CA 0.611 58.769 58.100 0.097 0.000 1.181 152 Y CB -0.193 38.334 38.460 0.112 0.000 0.976 152 Y HN -0.057 nan 8.280 nan 0.000 0.520 153 V N -0.052 120.023 119.914 0.269 0.000 2.295 153 V HA -0.355 3.765 4.120 0.000 0.000 0.246 153 V C 2.524 178.768 176.094 0.251 0.000 1.049 153 V CA 1.616 64.069 62.300 0.254 0.000 1.024 153 V CB -1.232 30.637 31.823 0.076 0.000 0.648 153 V HN 0.491 nan 8.190 nan 0.000 0.447 154 A N -0.404 122.514 122.820 0.165 0.000 1.834 154 A HA -0.309 4.011 4.320 0.000 0.000 0.216 154 A C 2.127 179.791 177.584 0.133 0.000 1.203 154 A CA 2.240 54.353 52.037 0.128 0.000 0.621 154 A CB -0.836 18.213 19.000 0.082 0.000 0.841 154 A HN 0.574 nan 8.150 nan 0.000 0.446 155 E N -0.778 119.497 120.200 0.125 0.000 2.103 155 E HA -0.312 4.038 4.350 0.000 0.000 0.229 155 E C 2.238 178.889 176.600 0.084 0.000 1.061 155 E CA 2.008 58.468 56.400 0.101 0.000 0.916 155 E CB -0.410 29.369 29.700 0.131 0.000 0.806 155 E HN 0.572 nan 8.360 nan 0.000 0.489 156 A N -0.212 122.672 122.820 0.107 0.000 1.903 156 A HA -0.292 4.028 4.320 0.000 0.000 0.219 156 A C 2.417 180.096 177.584 0.159 0.000 1.191 156 A CA 2.659 54.714 52.037 0.030 0.000 0.638 156 A CB -1.279 17.725 19.000 0.006 0.000 0.823 156 A HN 0.428 nan 8.150 nan 0.000 0.451 157 T N -0.232 114.509 114.554 0.313 0.000 2.684 157 T HA -0.084 4.266 4.350 0.000 0.000 0.267 157 T C 1.985 176.788 174.700 0.172 0.000 1.036 157 T CA 1.725 64.043 62.100 0.364 0.000 1.148 157 T CB -0.968 68.079 68.868 0.298 0.000 0.863 157 T HN 0.679 nan 8.240 nan 0.000 0.436 158 G N 2.540 111.397 108.800 0.095 0.000 2.672 158 G HA2 -0.389 3.571 3.960 0.000 0.000 0.218 158 G HA3 -0.389 3.571 3.960 0.000 0.000 0.218 158 G C 1.488 176.380 174.900 -0.014 0.000 1.238 158 G CA 1.622 46.737 45.100 0.024 0.000 0.791 158 G HN 0.507 nan 8.290 nan 0.000 0.606 159 N N 0.732 119.401 118.700 -0.052 0.000 2.094 159 N HA -0.122 4.618 4.740 0.000 0.000 0.191 159 N C 1.858 177.270 175.510 -0.164 0.000 1.023 159 N CA 1.341 54.309 53.050 -0.136 0.000 0.857 159 N CB -0.666 37.695 38.487 -0.209 0.000 1.013 159 N HN 0.456 nan 8.380 nan 0.000 0.426 160 F N 1.179 121.043 119.950 -0.143 0.000 2.063 160 F HA -0.184 4.343 4.527 0.000 0.000 0.298 160 F C 2.087 177.767 175.800 -0.199 0.000 1.109 160 F CA 1.143 59.040 58.000 -0.171 0.000 1.212 160 F CB -0.271 38.599 39.000 -0.216 0.000 0.973 160 F HN 0.033 nan 8.300 nan 0.000 0.480 161 I N -1.530 119.030 120.570 -0.017 0.000 2.439 161 I HA -0.198 3.973 4.170 0.000 0.000 0.251 161 I C 2.191 178.254 176.117 -0.090 0.000 1.139 161 I CA 1.189 62.435 61.300 -0.089 0.000 1.438 161 I CB -1.418 36.510 38.000 -0.120 0.000 1.085 161 I HN 0.118 nan 8.210 nan 0.000 0.427 162 T N 1.943 116.444 114.554 -0.088 0.000 2.653 162 T HA -0.105 4.245 4.350 0.000 0.000 0.268 162 T C 1.211 175.826 174.700 -0.142 0.000 1.035 162 T CA 1.046 63.081 62.100 -0.109 0.000 1.154 162 T CB -0.305 68.502 68.868 -0.102 0.000 0.862 162 T HN 0.057 nan 8.240 nan 0.000 0.441 166 A N 1.437 124.078 122.820 -0.298 0.000 1.985 166 A HA -0.208 4.112 4.320 0.000 0.000 0.223 166 A C 2.220 179.600 177.584 -0.340 0.000 1.189 166 A CA 1.866 53.576 52.037 -0.546 0.000 0.658 166 A CB -0.932 17.630 19.000 -0.730 0.000 0.820 166 A HN 0.321 nan 8.150 nan 0.000 0.464 167 L N -1.721 119.390 121.223 -0.187 0.000 2.044 167 L HA -0.120 4.220 4.340 0.000 0.000 0.205 167 L C 2.537 179.369 176.870 -0.065 0.000 1.075 167 L CA 1.696 56.480 54.840 -0.094 0.000 0.747 167 L CB -0.343 41.659 42.059 -0.095 0.000 0.903 167 L HN 0.255 nan 8.230 nan 0.000 0.435 168 K N -0.308 120.046 120.400 -0.077 0.000 2.211 168 K HA -0.102 4.219 4.320 0.000 0.000 0.203 168 K C 1.305 177.879 176.600 -0.044 0.000 1.050 168 K CA 0.690 56.946 56.287 -0.051 0.000 0.945 168 K CB 0.012 32.481 32.500 -0.052 0.000 0.732 168 K HN 0.012 nan 8.250 nan 0.000 0.451 169 L N 1.563 122.741 121.223 -0.074 0.000 2.682 169 L HA 0.073 4.413 4.340 0.000 0.000 0.240 169 L C -0.536 176.352 176.870 0.030 0.000 1.178 169 L CA 0.718 55.528 54.840 -0.049 0.000 0.970 169 L CB -1.887 40.099 42.059 -0.122 0.000 1.179 169 L HN 0.251 nan 8.230 nan 0.000 0.435 170 N N -1.146 117.573 118.700 0.032 0.000 2.701 170 N HA -0.303 4.437 4.740 0.000 0.000 0.250 170 N C -0.338 175.286 175.510 0.189 0.000 1.046 170 N CA 0.413 53.512 53.050 0.082 0.000 0.733 170 N CB -1.018 37.501 38.487 0.053 0.000 0.973 170 N HN 0.421 nan 8.380 nan 0.000 0.541 171 Y N 0.117 120.402 120.300 -0.026 0.000 2.597 171 Y HA -0.068 4.482 4.550 0.000 0.000 0.336 171 Y C 1.624 177.509 175.900 -0.025 0.000 1.216 171 Y CA 0.552 58.638 58.100 -0.023 0.000 1.463 171 Y CB 0.442 38.885 38.460 -0.029 0.000 1.303 171 Y HN 0.408 nan 8.280 nan 0.000 0.576 172 N N -0.181 118.571 118.700 0.088 0.000 1.997 172 N HA 0.270 5.010 4.740 0.000 0.000 0.225 172 N C -1.169 174.354 175.510 0.022 0.000 1.383 172 N CA -0.313 52.766 53.050 0.049 0.000 0.770 172 N CB 0.462 38.972 38.487 0.038 0.000 1.178 172 N HN 0.398 nan 8.380 nan 0.000 0.515 173 A N 1.108 123.918 122.820 -0.018 0.000 2.324 173 A HA 0.469 4.789 4.320 0.000 0.000 0.330 173 A C 1.155 178.736 177.584 -0.005 0.000 1.165 173 A CA -0.681 51.338 52.037 -0.029 0.000 0.813 173 A CB 1.076 20.030 19.000 -0.078 0.000 1.197 173 A HN 0.401 nan 8.150 nan 0.000 0.484 174 K N 0.936 121.344 120.400 0.014 0.000 2.103 174 K HA -0.209 4.111 4.320 0.000 0.000 0.207 174 K C 0.261 176.883 176.600 0.038 0.000 1.048 174 K CA 2.302 58.611 56.287 0.038 0.000 0.930 174 K CB -0.261 32.248 32.500 0.015 0.000 0.716 174 K HN 0.560 nan 8.250 nan 0.000 0.444 175 D N 0.819 121.214 120.400 -0.007 0.000 2.178 175 D HA -0.141 4.499 4.640 0.000 0.000 0.201 175 D C 1.889 178.190 176.300 0.002 0.000 0.980 175 D CA 1.391 55.385 54.000 -0.010 0.000 0.842 175 D CB 0.007 40.782 40.800 -0.042 0.000 0.948 175 D HN 0.534 nan 8.370 nan 0.000 0.472 176 Q N -0.449 119.328 119.800 -0.038 0.000 2.178 176 Q HA 0.190 4.530 4.340 0.000 0.000 0.195 176 Q C 2.323 178.391 176.000 0.114 0.000 0.960 176 Q CA 0.226 55.996 55.803 -0.055 0.000 0.843 176 Q CB 0.074 28.566 28.738 -0.410 0.000 0.927 176 Q HN 0.221 nan 8.270 nan 0.000 0.487 177 L N 0.533 121.828 121.223 0.121 0.000 2.109 177 L HA -0.167 4.173 4.340 0.000 0.000 0.207 177 L C 2.663 179.595 176.870 0.102 0.000 1.086 177 L CA 1.033 55.952 54.840 0.132 0.000 0.760 177 L CB -0.686 41.434 42.059 0.101 0.000 0.910 177 L HN 0.427 nan 8.230 nan 0.000 0.437 178 H N 1.395 120.485 119.070 0.034 0.000 2.257 178 H HA -0.181 4.375 4.556 0.000 0.000 0.292 178 H C -0.547 174.789 175.328 0.013 0.000 1.075 178 H CA 2.509 58.571 56.048 0.024 0.000 1.212 178 H CB -1.124 28.648 29.762 0.018 0.000 1.354 178 H HN 0.135 nan 8.280 nan 0.000 0.497 179 P HA -0.119 nan 4.420 nan 0.000 0.219 179 P C 1.852 179.087 177.300 -0.108 0.000 1.146 179 P CA 0.626 63.666 63.100 -0.100 0.000 0.808 179 P CB -0.134 31.584 31.700 0.029 0.000 0.779 180 L N -1.311 119.883 121.223 -0.048 0.000 2.141 180 L HA -0.065 4.275 4.340 0.000 0.000 0.209 180 L C 2.091 178.896 176.870 -0.108 0.000 1.094 180 L CA 1.718 56.528 54.840 -0.050 0.000 0.763 180 L CB -1.136 40.930 42.059 0.012 0.000 0.908 180 L HN -0.056 nan 8.230 nan 0.000 0.437 181 L N -2.022 119.128 121.223 -0.121 0.000 2.298 181 L HA 0.059 4.399 4.340 0.000 0.000 0.209 181 L C 2.520 179.286 176.870 -0.173 0.000 1.084 181 L CA 0.706 55.462 54.840 -0.139 0.000 0.816 181 L CB -0.668 41.342 42.059 -0.083 0.000 0.967 181 L HN 0.208 nan 8.230 nan 0.000 0.460 182 A N 1.465 124.141 122.820 -0.241 0.000 1.917 182 A HA -0.243 4.077 4.320 0.000 0.000 0.219 182 A C 1.905 179.385 177.584 -0.174 0.000 1.182 182 A CA 2.340 54.221 52.037 -0.261 0.000 0.633 182 A CB -0.376 18.365 19.000 -0.432 0.000 0.819 182 A HN 0.587 nan 8.150 nan 0.000 0.448 183 E N -0.935 119.169 120.200 -0.161 0.000 2.501 183 E HA 0.252 4.603 4.350 0.000 0.000 0.200 183 E C 1.189 177.697 176.600 -0.154 0.000 1.016 183 E CA 0.042 56.363 56.400 -0.132 0.000 0.921 183 E CB -0.127 29.514 29.700 -0.098 0.000 1.034 183 E HN 0.336 nan 8.360 nan 0.000 0.468 184 L N 0.263 121.369 121.223 -0.196 0.000 2.023 184 L HA 0.090 4.430 4.340 0.000 0.000 0.205 184 L C 1.718 178.418 176.870 -0.282 0.000 1.073 184 L CA 1.686 56.353 54.840 -0.288 0.000 0.745 184 L CB -0.451 41.391 42.059 -0.362 0.000 0.900 184 L HN 0.302 nan 8.230 nan 0.000 0.435 185 L N -0.626 120.473 121.223 -0.207 0.000 2.083 185 L HA -0.191 4.149 4.340 0.000 0.000 0.209 185 L C 2.452 179.258 176.870 -0.107 0.000 1.083 185 L CA 0.668 55.423 54.840 -0.142 0.000 0.752 185 L CB -0.734 41.265 42.059 -0.099 0.000 0.899 185 L HN 0.251 nan 8.230 nan 0.000 0.433 186 I N -0.110 120.394 120.570 -0.111 0.000 2.264 186 I HA -0.278 3.892 4.170 0.000 0.000 0.248 186 I C 2.763 178.819 176.117 -0.102 0.000 1.111 186 I CA 1.866 63.110 61.300 -0.094 0.000 1.382 186 I CB -1.472 36.475 38.000 -0.090 0.000 1.060 186 I HN 0.395 nan 8.210 nan 0.000 0.418 187 S N 0.911 116.540 115.700 -0.118 0.000 2.357 187 S HA -0.072 4.398 4.470 0.000 0.000 0.221 187 S C 2.142 176.708 174.600 -0.057 0.000 1.031 187 S CA 0.722 58.862 58.200 -0.101 0.000 0.982 187 S CB -0.952 62.186 63.200 -0.103 0.000 0.853 187 S HN 0.391 nan 8.310 nan 0.000 0.458 188 I N 3.054 123.570 120.570 -0.091 0.000 2.118 188 I HA -0.259 3.911 4.170 0.000 0.000 0.241 188 I C 2.792 178.990 176.117 0.136 0.000 1.070 188 I CA 1.872 63.187 61.300 0.025 0.000 1.327 188 I CB -0.814 37.216 38.000 0.051 0.000 1.034 188 I HN 0.342 nan 8.210 nan 0.000 0.405 189 N N 1.045 119.783 118.700 0.063 0.000 2.348 189 N HA -0.192 4.548 4.740 0.000 0.000 0.185 189 N C 1.855 177.390 175.510 0.041 0.000 1.019 189 N CA 1.420 54.508 53.050 0.064 0.000 0.880 189 N CB -0.117 38.377 38.487 0.011 0.000 0.965 189 N HN 0.227 nan 8.380 nan 0.000 0.437 190 R N -0.809 119.677 120.500 -0.024 0.000 2.200 190 R HA 0.053 4.393 4.340 0.000 0.000 0.208 190 R C 1.911 178.221 176.300 0.016 0.000 1.033 190 R CA 0.553 56.567 56.100 -0.144 0.000 1.000 190 R CB 0.085 30.116 30.300 -0.448 0.000 0.906 190 R HN 0.196 nan 8.270 nan 0.000 0.462 191 V N -1.036 118.993 119.914 0.192 0.000 2.436 191 V HA 0.066 4.186 4.120 0.000 0.000 0.240 191 V C 0.584 176.936 176.094 0.430 0.000 1.040 191 V CA 1.379 63.899 62.300 0.368 0.000 1.052 191 V CB 0.886 32.943 31.823 0.390 0.000 0.707 191 V HN 0.126 nan 8.190 nan 0.000 0.469 192 T N -0.663 114.134 114.554 0.405 0.000 2.881 192 T HA 0.481 4.831 4.350 0.000 0.000 0.290 192 T C 0.253 175.126 174.700 0.289 0.000 1.000 192 T CA -0.581 61.752 62.100 0.389 0.000 0.978 192 T CB 1.646 70.802 68.868 0.479 0.000 0.997 192 T HN 0.391 nan 8.240 nan 0.000 0.443 193 R N 2.159 122.782 120.500 0.205 0.000 2.313 193 R HA 0.186 4.527 4.340 0.000 0.000 0.199 193 R C 0.262 176.651 176.300 0.149 0.000 0.958 193 R CA -0.091 56.096 56.100 0.146 0.000 1.047 193 R CB 0.060 30.417 30.300 0.095 0.000 0.955 193 R HN 0.586 nan 8.270 nan 0.000 0.481 194 D N 1.239 121.757 120.400 0.198 0.000 2.419 194 D HA -0.061 4.579 4.640 0.000 0.000 0.236 194 D C -0.255 176.173 176.300 0.214 0.000 1.165 194 D CA 0.492 54.612 54.000 0.200 0.000 0.882 194 D CB 0.547 41.493 40.800 0.243 0.000 1.201 194 D HN -0.006 nan 8.370 nan 0.000 0.443 195 D N -0.150 120.326 120.400 0.127 0.000 2.210 195 D HA 0.459 5.099 4.640 0.000 0.000 0.249 195 D C -0.829 175.541 176.300 0.117 0.000 1.062 195 D CA -0.378 53.635 54.000 0.022 0.000 0.891 195 D CB 0.406 41.198 40.800 -0.014 0.000 1.186 195 D HN 0.301 nan 8.370 nan 0.000 0.432 196 F N -0.796 119.205 119.950 0.085 0.000 2.715 196 F HA 0.470 4.997 4.527 0.000 0.000 0.318 196 F C -0.320 175.526 175.800 0.077 0.000 1.141 196 F CA -1.278 56.770 58.000 0.080 0.000 0.950 196 F CB 0.742 39.803 39.000 0.102 0.000 1.374 196 F HN 0.114 nan 8.300 nan 0.000 0.477 197 E N 1.715 122.153 120.200 0.396 0.000 2.383 197 E HA 0.081 4.431 4.350 0.000 0.000 0.257 197 E C -0.302 176.440 176.600 0.237 0.000 1.079 197 E CA 0.819 57.355 56.400 0.226 0.000 0.934 197 E CB -0.132 29.675 29.700 0.177 0.000 0.978 197 E HN 0.757 nan 8.360 nan 0.000 0.462 198 N N 1.949 120.685 118.700 0.061 0.000 2.968 198 N HA -0.209 4.531 4.740 0.000 0.000 0.199 198 N C 1.190 176.692 175.510 -0.013 0.000 0.935 198 N CA 0.906 54.002 53.050 0.075 0.000 1.036 198 N CB -0.667 37.921 38.487 0.168 0.000 1.008 198 N HN 0.484 nan 8.380 nan 0.000 0.568 199 R N 1.786 122.077 120.500 -0.349 0.000 2.094 199 R HA -0.114 4.226 4.340 0.000 0.000 0.239 199 R C 1.931 178.104 176.300 -0.211 0.000 1.137 199 R CA 2.429 58.208 56.100 -0.535 0.000 0.943 199 R CB -0.389 29.183 30.300 -1.213 0.000 0.850 199 R HN 0.341 nan 8.270 nan 0.000 0.433 200 S N -0.120 115.474 115.700 -0.177 0.000 2.603 200 S HA 0.023 4.493 4.470 0.000 0.000 0.229 200 S C 1.637 176.223 174.600 -0.023 0.000 0.972 200 S CA 0.317 58.466 58.200 -0.086 0.000 0.935 200 S CB 0.212 63.364 63.200 -0.079 0.000 0.769 200 S HN 0.169 nan 8.310 nan 0.000 0.536 201 K N 1.506 121.920 120.400 0.022 0.000 2.186 201 K HA 0.261 4.582 4.320 0.000 0.000 0.202 201 K C 1.831 178.544 176.600 0.190 0.000 1.052 201 K CA 0.682 57.019 56.287 0.084 0.000 0.965 201 K CB -0.566 32.026 32.500 0.153 0.000 0.746 201 K HN 0.481 nan 8.250 nan 0.000 0.457 202 L N 0.436 121.773 121.223 0.189 0.000 2.027 202 L HA -0.137 4.203 4.340 0.000 0.000 0.206 202 L C 2.406 179.368 176.870 0.154 0.000 1.074 202 L CA 1.119 56.090 54.840 0.220 0.000 0.745 202 L CB -0.570 41.551 42.059 0.105 0.000 0.898 202 L HN 0.031 nan 8.230 nan 0.000 0.433 203 I N 0.026 120.631 120.570 0.059 0.000 2.194 203 I HA -0.369 3.801 4.170 0.000 0.000 0.246 203 I C 2.474 178.615 176.117 0.039 0.000 1.093 203 I CA 1.547 62.866 61.300 0.031 0.000 1.355 203 I CB -0.575 37.420 38.000 -0.008 0.000 1.046 203 I HN 0.424 nan 8.210 nan 0.000 0.413 204 D N 0.295 120.702 120.400 0.012 0.000 2.133 204 D HA -0.244 4.396 4.640 0.000 0.000 0.192 204 D C 2.068 178.328 176.300 -0.066 0.000 1.001 204 D CA 1.799 55.759 54.000 -0.067 0.000 0.844 204 D CB -0.143 40.574 40.800 -0.138 0.000 0.944 204 D HN 0.399 nan 8.370 nan 0.000 0.447 205 W N 1.455 122.765 121.300 0.017 0.000 2.418 205 W HA -0.011 4.649 4.660 0.000 0.000 0.292 205 W C 2.570 179.107 176.519 0.030 0.000 1.213 205 W CA 0.770 58.131 57.345 0.027 0.000 1.283 205 W CB -0.402 29.076 29.460 0.031 0.000 1.119 205 W HN 0.067 nan 8.180 nan 0.000 0.542 206 I N -1.929 118.787 120.570 0.243 0.000 2.361 206 I HA -0.231 3.939 4.170 0.000 0.000 0.251 206 I C 1.769 177.973 176.117 0.145 0.000 1.133 206 I CA 1.411 62.817 61.300 0.176 0.000 1.413 206 I CB -0.872 37.195 38.000 0.111 0.000 1.073 206 I HN -0.175 nan 8.210 nan 0.000 0.424 207 V N 1.481 121.450 119.914 0.091 0.000 2.307 207 V HA -0.223 3.897 4.120 0.000 0.000 0.245 207 V C 2.901 179.020 176.094 0.041 0.000 1.045 207 V CA 2.287 64.615 62.300 0.047 0.000 1.024 207 V CB -0.837 30.990 31.823 0.007 0.000 0.651 207 V HN 0.482 nan 8.190 nan 0.000 0.449 208 R N -0.240 120.280 120.500 0.033 0.000 2.096 208 R HA -0.138 4.202 4.340 0.000 0.000 0.235 208 R C 2.188 178.546 176.300 0.097 0.000 1.127 208 R CA 1.493 57.613 56.100 0.034 0.000 0.968 208 R CB -0.171 30.113 30.300 -0.026 0.000 0.861 208 R HN 0.370 nan 8.270 nan 0.000 0.440 209 I N 1.517 122.180 120.570 0.155 0.000 2.361 209 I HA -0.248 3.922 4.170 0.000 0.000 0.251 209 I C 1.129 177.294 176.117 0.080 0.000 1.133 209 I CA 1.358 62.746 61.300 0.146 0.000 1.413 209 I CB -0.981 37.134 38.000 0.191 0.000 1.073 209 I HN 0.238 nan 8.210 nan 0.000 0.424 210 N N 0.736 119.474 118.700 0.063 0.000 2.412 210 N HA -0.086 4.654 4.740 0.000 0.000 0.184 210 N C 1.681 177.192 175.510 0.000 0.000 1.101 210 N CA 0.353 53.407 53.050 0.007 0.000 0.881 210 N CB 0.101 38.590 38.487 0.005 0.000 0.969 210 N HN 0.270 nan 8.380 nan 0.000 0.459 211 K N 0.791 121.200 120.400 0.015 0.000 2.366 211 K HA 0.144 4.464 4.320 0.000 0.000 0.198 211 K C 0.211 176.815 176.600 0.006 0.000 1.044 211 K CA 0.221 56.512 56.287 0.006 0.000 0.973 211 K CB 0.097 32.599 32.500 0.005 0.000 0.767 211 K HN 0.082 nan 8.250 nan 0.000 0.475 212 L N 2.041 123.273 121.223 0.015 0.000 2.380 212 L HA 0.184 4.524 4.340 0.000 0.000 0.273 212 L C 0.604 177.472 176.870 -0.003 0.000 1.138 212 L CA -0.746 54.102 54.840 0.013 0.000 0.832 212 L CB 1.055 43.130 42.059 0.027 0.000 1.124 212 L HN 0.086 nan 8.230 nan 0.000 0.454 213 S N 3.166 118.863 115.700 -0.006 0.000 2.626 213 S HA 0.320 4.790 4.470 0.000 0.000 0.257 213 S C 0.446 175.035 174.600 -0.018 0.000 1.288 213 S CA -0.915 57.277 58.200 -0.014 0.000 0.980 213 S CB 0.598 63.792 63.200 -0.011 0.000 0.975 213 S HN 0.606 nan 8.310 nan 0.000 0.577 214 I N -1.025 119.532 120.570 -0.023 0.000 2.886 214 I HA 0.442 4.612 4.170 0.000 0.000 0.293 214 I C 0.688 176.792 176.117 -0.022 0.000 1.157 214 I CA 0.432 61.717 61.300 -0.026 0.000 1.472 214 I CB -1.961 36.024 38.000 -0.025 0.000 1.492 214 I HN 1.073 nan 8.210 nan 0.000 0.652 215 G N 4.207 112.994 108.800 -0.022 0.000 2.897 215 G HA2 -0.133 3.827 3.960 0.000 0.000 0.436 215 G HA3 -0.133 3.827 3.960 0.000 0.000 0.436 215 G C -0.924 173.969 174.900 -0.012 0.000 1.079 215 G CA -0.625 44.463 45.100 -0.020 0.000 1.090 215 G HN 0.846 nan 8.290 nan 0.000 0.480 216 D N 0.121 120.518 120.400 -0.006 0.000 2.661 216 D HA 0.644 5.284 4.640 0.000 0.000 0.228 216 D C 0.407 176.714 176.300 0.012 0.000 1.210 216 D CA -0.205 53.798 54.000 0.005 0.000 0.826 216 D CB 2.323 43.130 40.800 0.011 0.000 1.542 216 D HN 0.290 nan 8.370 nan 0.000 0.447 217 T N 0.296 114.861 114.554 0.019 0.000 2.732 217 T HA 0.491 4.841 4.350 0.000 0.000 0.287 217 T C -0.633 174.094 174.700 0.044 0.000 0.993 217 T CA -0.068 62.047 62.100 0.025 0.000 0.966 217 T CB 0.375 69.256 68.868 0.023 0.000 1.047 217 T HN 0.181 nan 8.240 nan 0.000 0.527 218 L N 2.274 123.527 121.223 0.050 0.000 2.568 218 L HA 0.340 4.680 4.340 0.000 0.000 0.262 218 L C 0.178 177.087 176.870 0.064 0.000 0.980 218 L CA -0.301 54.584 54.840 0.076 0.000 0.882 218 L CB 1.354 43.460 42.059 0.078 0.000 1.198 218 L HN 0.775 nan 8.230 nan 0.000 0.425 219 T N 0.934 115.530 114.554 0.070 0.000 2.906 219 T HA -0.033 4.317 4.350 0.000 0.000 0.329 219 T C 1.204 175.934 174.700 0.049 0.000 1.091 219 T CA 0.870 63.003 62.100 0.055 0.000 1.127 219 T CB 0.613 69.513 68.868 0.053 0.000 1.035 219 T HN 0.815 nan 8.240 nan 0.000 0.547 220 E N 1.347 121.568 120.200 0.035 0.000 2.070 220 E HA -0.141 4.209 4.350 0.000 0.000 0.197 220 E C 2.311 178.929 176.600 0.029 0.000 1.004 220 E CA 2.108 58.523 56.400 0.026 0.000 0.805 220 E CB -0.364 29.348 29.700 0.019 0.000 0.744 220 E HN 0.861 nan 8.360 nan 0.000 0.451 221 T N 1.064 115.641 114.554 0.038 0.000 2.592 221 T HA -0.302 4.048 4.350 0.000 0.000 0.267 221 T C 1.800 176.547 174.700 0.078 0.000 1.060 221 T CA 1.871 64.000 62.100 0.048 0.000 1.167 221 T CB -0.434 68.466 68.868 0.054 0.000 0.863 221 T HN 0.281 nan 8.240 nan 0.000 0.431 222 Q N -0.236 119.632 119.800 0.114 0.000 2.181 222 Q HA -0.065 4.275 4.340 0.000 0.000 0.205 222 Q C 2.385 178.397 176.000 0.019 0.000 0.980 222 Q CA 0.886 56.804 55.803 0.191 0.000 0.862 222 Q CB -0.253 28.641 28.738 0.259 0.000 0.905 222 Q HN 0.438 nan 8.270 nan 0.000 0.429 223 I N 0.440 121.003 120.570 -0.011 0.000 2.252 223 I HA -0.236 3.934 4.170 0.000 0.000 0.245 223 I C 2.326 178.400 176.117 -0.071 0.000 1.102 223 I CA 1.399 62.653 61.300 -0.076 0.000 1.385 223 I CB -0.796 37.187 38.000 -0.030 0.000 1.064 223 I HN 0.211 nan 8.210 nan 0.000 0.414 224 R N 0.491 120.986 120.500 -0.009 0.000 2.092 224 R HA -0.200 4.141 4.340 0.000 0.000 0.231 224 R C 2.194 178.527 176.300 0.054 0.000 1.119 224 R CA 1.461 57.569 56.100 0.014 0.000 0.970 224 R CB 0.011 30.319 30.300 0.014 0.000 0.864 224 R HN 0.414 nan 8.270 nan 0.000 0.440 225 E N 0.428 120.676 120.200 0.080 0.000 2.017 225 E HA -0.227 4.123 4.350 0.000 0.000 0.193 225 E C 1.919 178.614 176.600 0.158 0.000 0.997 225 E CA 1.175 57.694 56.400 0.198 0.000 0.804 225 E CB -0.213 29.683 29.700 0.327 0.000 0.757 225 E HN 0.168 nan 8.360 nan 0.000 0.448 226 L N 0.731 121.820 121.223 -0.224 0.000 2.051 226 L HA -0.203 4.138 4.340 0.000 0.000 0.214 226 L C 2.305 179.042 176.870 -0.221 0.000 1.076 226 L CA 1.670 56.135 54.840 -0.626 0.000 0.758 226 L CB -0.764 40.660 42.059 -1.059 0.000 0.890 226 L HN 0.380 nan 8.230 nan 0.000 0.433 227 L N -1.535 119.633 121.223 -0.093 0.000 1.989 227 L HA -0.238 4.102 4.340 0.000 0.000 0.211 227 L C 2.309 179.232 176.870 0.089 0.000 1.071 227 L CA 1.982 56.818 54.840 -0.007 0.000 0.749 227 L CB -0.883 41.183 42.059 0.011 0.000 0.890 227 L HN 0.356 nan 8.230 nan 0.000 0.431 228 F N 0.730 120.682 119.950 0.002 0.000 2.043 228 F HA -0.330 4.197 4.527 0.000 0.000 0.297 228 F C 2.356 178.208 175.800 0.086 0.000 1.118 228 F CA 2.294 60.324 58.000 0.050 0.000 1.202 228 F CB -0.665 38.375 39.000 0.066 0.000 0.965 228 F HN 0.238 nan 8.300 nan 0.000 0.482 229 D N 0.370 120.875 120.400 0.175 0.000 2.172 229 D HA -0.218 4.422 4.640 0.000 0.000 0.196 229 D C 2.461 178.808 176.300 0.077 0.000 0.999 229 D CA 1.601 55.681 54.000 0.134 0.000 0.856 229 D CB -0.441 40.565 40.800 0.344 0.000 0.934 229 D HN 0.352 nan 8.370 nan 0.000 0.453 230 L N 0.387 121.650 121.223 0.066 0.000 2.072 230 L HA -0.123 4.218 4.340 0.000 0.000 0.205 230 L C 2.387 179.345 176.870 0.147 0.000 1.079 230 L CA 0.933 55.863 54.840 0.150 0.000 0.752 230 L CB -0.188 41.934 42.059 0.105 0.000 0.906 230 L HN -0.067 nan 8.230 nan 0.000 0.436 231 E N 0.060 120.275 120.200 0.026 0.000 2.058 231 E HA -0.234 4.116 4.350 0.000 0.000 0.194 231 E C 2.288 178.864 176.600 -0.039 0.000 0.997 231 E CA 1.202 57.601 56.400 -0.002 0.000 0.801 231 E CB -0.080 29.588 29.700 -0.054 0.000 0.746 231 E HN 0.355 nan 8.360 nan 0.000 0.450 232 L N 0.304 121.429 121.223 -0.163 0.000 1.970 232 L HA -0.250 4.090 4.340 0.000 0.000 0.212 232 L C 2.604 179.481 176.870 0.013 0.000 1.071 232 L CA 1.236 55.987 54.840 -0.147 0.000 0.751 232 L CB -0.696 41.209 42.059 -0.256 0.000 0.889 232 L HN 0.209 nan 8.230 nan 0.000 0.432 233 A N -0.607 122.290 122.820 0.130 0.000 1.927 233 A HA -0.336 3.984 4.320 0.000 0.000 0.220 233 A C 2.190 179.905 177.584 0.218 0.000 1.185 233 A CA 2.257 54.498 52.037 0.341 0.000 0.639 233 A CB -1.125 18.152 19.000 0.462 0.000 0.820 233 A HN 0.559 nan 8.150 nan 0.000 0.451 234 Y N 0.407 120.616 120.300 -0.152 0.000 2.181 234 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 234 Y C 2.236 177.964 175.900 -0.287 0.000 1.146 234 Y CA 2.245 59.927 58.100 -0.696 0.000 1.164 234 Y CB -0.413 37.573 38.460 -0.790 0.000 0.982 234 Y HN 0.279 nan 8.280 nan 0.000 0.515 235 K N -0.169 120.005 120.400 -0.376 0.000 2.026 235 K HA -0.153 4.168 4.320 0.000 0.000 0.208 235 K C 2.369 178.824 176.600 -0.242 0.000 1.048 235 K CA 1.733 57.826 56.287 -0.323 0.000 0.929 235 K CB -0.325 32.087 32.500 -0.147 0.000 0.713 235 K HN 0.229 nan 8.250 nan 0.000 0.439 236 S N 0.437 116.052 115.700 -0.142 0.000 2.353 236 S HA -0.190 4.280 4.470 0.000 0.000 0.222 236 S C 1.619 175.949 174.600 -0.449 0.000 1.035 236 S CA 1.512 59.626 58.200 -0.144 0.000 1.025 236 S CB -0.455 62.841 63.200 0.159 0.000 0.902 236 S HN 0.342 nan 8.310 nan 0.000 0.440 237 F N 1.398 120.870 119.950 -0.797 0.000 2.091 237 F HA -0.226 4.301 4.527 0.000 0.000 0.299 237 F C 2.133 177.584 175.800 -0.580 0.000 1.103 237 F CA 1.604 59.076 58.000 -0.879 0.000 1.228 237 F CB -0.818 37.814 39.000 -0.614 0.000 0.984 237 F HN 0.244 nan 8.300 nan 0.000 0.477 238 Y N 0.953 120.738 120.300 -0.859 0.000 2.165 238 Y HA -0.197 4.354 4.550 0.000 0.000 0.286 238 Y C 2.449 178.009 175.900 -0.567 0.000 1.155 238 Y CA 1.568 59.190 58.100 -0.797 0.000 1.164 238 Y CB -1.141 36.853 38.460 -0.775 0.000 0.978 238 Y HN 0.146 nan 8.280 nan 0.000 0.513 239 A N -0.034 122.529 122.820 -0.427 0.000 1.917 239 A HA -0.225 4.095 4.320 0.000 0.000 0.219 239 A C 2.016 179.385 177.584 -0.359 0.000 1.182 239 A CA 1.955 53.786 52.037 -0.344 0.000 0.633 239 A CB -1.174 17.705 19.000 -0.200 0.000 0.819 239 A HN 0.428 nan 8.150 nan 0.000 0.448 240 L N -0.683 120.296 121.223 -0.407 0.000 2.447 240 L HA 0.003 4.343 4.340 0.000 0.000 0.225 240 L C 1.146 177.888 176.870 -0.213 0.000 1.148 240 L CA 0.927 55.604 54.840 -0.271 0.000 0.808 240 L CB -1.304 40.586 42.059 -0.282 0.000 0.928 240 L HN 0.343 nan 8.230 nan 0.000 0.448 241 L N 0.000 120.945 121.223 -0.464 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.563 54.840 -0.461 0.000 0.813 241 L CB 0.000 41.595 42.059 -0.773 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502