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_B 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 0.000 175.813 175.800 0.022 0.000 0.967 148 F CA 0.000 58.004 58.000 0.007 0.000 1.383 148 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 149 N N 1.629 120.440 118.700 0.185 0.000 2.353 149 N HA 0.158 4.898 4.740 -0.000 0.000 0.248 149 N C 1.223 176.774 175.510 0.070 0.000 1.240 149 N CA 0.844 53.927 53.050 0.054 0.000 0.862 149 N CB 1.328 39.726 38.487 -0.148 0.000 1.086 149 N HN 0.828 nan 8.380 nan 0.000 0.453 150 A N 5.021 127.847 122.820 0.011 0.000 1.859 150 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 150 A C 2.069 179.675 177.584 0.036 0.000 1.242 150 A CA 2.221 54.269 52.037 0.018 0.000 0.661 150 A CB -0.808 18.186 19.000 -0.010 0.000 0.842 150 A HN 0.908 nan 8.150 nan 0.000 0.455 151 K N -1.563 118.821 120.400 -0.027 0.000 2.074 151 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 151 K C 1.918 178.600 176.600 0.138 0.000 1.048 151 K CA 1.946 58.236 56.287 0.006 0.000 0.926 151 K CB -0.425 32.029 32.500 -0.078 0.000 0.713 151 K HN 0.702 nan 8.250 nan 0.000 0.444 152 Y N -0.109 120.246 120.300 0.091 0.000 2.224 152 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 152 Y C 2.270 178.266 175.900 0.160 0.000 1.146 152 Y CA 0.543 58.709 58.100 0.110 0.000 1.182 152 Y CB 0.127 38.653 38.460 0.109 0.000 0.983 152 Y HN -0.075 nan 8.280 nan 0.000 0.524 153 V N -0.148 119.972 119.914 0.344 0.000 2.307 153 V HA -0.341 3.779 4.120 -0.000 0.000 0.245 153 V C 2.560 178.825 176.094 0.285 0.000 1.045 153 V CA 1.570 64.073 62.300 0.338 0.000 1.024 153 V CB -1.277 30.685 31.823 0.230 0.000 0.651 153 V HN 0.475 nan 8.190 nan 0.000 0.449 154 A N -0.441 122.504 122.820 0.208 0.000 1.940 154 A HA -0.366 3.954 4.320 -0.000 0.000 0.221 154 A C 2.224 179.913 177.584 0.177 0.000 1.190 154 A CA 2.641 54.781 52.037 0.171 0.000 0.647 154 A CB -0.556 18.516 19.000 0.120 0.000 0.821 154 A HN 0.656 nan 8.150 nan 0.000 0.457 155 E N -0.907 119.403 120.200 0.183 0.000 2.008 155 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 155 E C 2.344 179.027 176.600 0.140 0.000 0.986 155 E CA 0.853 57.340 56.400 0.146 0.000 0.807 155 E CB -0.314 29.474 29.700 0.146 0.000 0.766 155 E HN 0.512 nan 8.360 nan 0.000 0.450 156 A N 0.366 123.277 122.820 0.152 0.000 1.954 156 A HA -0.316 4.004 4.320 -0.000 0.000 0.222 156 A C 2.362 180.092 177.584 0.245 0.000 1.199 156 A CA 2.634 54.730 52.037 0.098 0.000 0.657 156 A CB -1.399 17.613 19.000 0.019 0.000 0.823 156 A HN 0.402 nan 8.150 nan 0.000 0.463 157 T N -0.496 114.260 114.554 0.338 0.000 2.708 157 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 157 T C 2.000 176.851 174.700 0.251 0.000 1.037 157 T CA 1.565 63.915 62.100 0.416 0.000 1.146 157 T CB -0.824 68.284 68.868 0.401 0.000 0.865 157 T HN 0.635 nan 8.240 nan 0.000 0.435 158 G N 2.117 111.013 108.800 0.161 0.000 2.422 158 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 158 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 158 G C 1.661 176.600 174.900 0.066 0.000 1.146 158 G CA 0.583 45.736 45.100 0.090 0.000 0.769 158 G HN 0.395 nan 8.290 nan 0.000 0.547 159 N N 0.376 119.109 118.700 0.056 0.000 2.120 159 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 159 N C 1.901 177.376 175.510 -0.058 0.000 1.024 159 N CA 0.732 53.763 53.050 -0.031 0.000 0.852 159 N CB -0.474 37.953 38.487 -0.100 0.000 1.003 159 N HN 0.370 nan 8.380 nan 0.000 0.424 160 F N 1.786 121.719 119.950 -0.029 0.000 2.025 160 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 160 F C 2.418 178.163 175.800 -0.091 0.000 1.132 160 F CA 1.007 58.982 58.000 -0.042 0.000 1.191 160 F CB -0.459 38.551 39.000 0.017 0.000 0.963 160 F HN -0.061 nan 8.300 nan 0.000 0.481 161 I N -0.653 119.976 120.570 0.098 0.000 2.185 161 I HA -0.404 3.766 4.170 -0.000 0.000 0.246 161 I C 2.308 178.426 176.117 0.002 0.000 1.088 161 I CA 1.844 63.140 61.300 -0.008 0.000 1.347 161 I CB -0.854 37.127 38.000 -0.031 0.000 1.041 161 I HN 0.210 nan 8.210 nan 0.000 0.415 162 T N 0.776 115.335 114.554 0.010 0.000 2.737 162 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 162 T C 1.111 175.810 174.700 -0.002 0.000 1.038 162 T CA 0.512 62.614 62.100 0.003 0.000 1.144 162 T CB -0.124 68.743 68.868 -0.001 0.000 0.866 162 T HN -0.017 nan 8.240 nan 0.000 0.434 166 A N 1.494 124.333 122.820 0.032 0.000 1.877 166 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 166 A C 2.258 179.835 177.584 -0.012 0.000 1.186 166 A CA 1.338 53.427 52.037 0.087 0.000 0.620 166 A CB -0.792 18.272 19.000 0.106 0.000 0.822 166 A HN 0.230 nan 8.150 nan 0.000 0.443 167 L N -0.889 120.312 121.223 -0.037 0.000 1.994 167 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 167 L C 2.623 179.440 176.870 -0.088 0.000 1.071 167 L CA 1.864 56.664 54.840 -0.067 0.000 0.745 167 L CB -0.506 41.503 42.059 -0.084 0.000 0.892 167 L HN 0.340 nan 8.230 nan 0.000 0.431 168 K N 0.095 120.444 120.400 -0.085 0.000 2.103 168 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 168 K C 1.799 178.313 176.600 -0.143 0.000 1.048 168 K CA 1.194 57.426 56.287 -0.092 0.000 0.930 168 K CB -0.101 32.355 32.500 -0.073 0.000 0.716 168 K HN 0.286 nan 8.250 nan 0.000 0.444 169 L N 0.536 121.627 121.223 -0.219 0.000 2.592 169 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 169 L C -0.161 176.382 176.870 -0.546 0.000 1.127 169 L CA -0.092 54.515 54.840 -0.389 0.000 0.884 169 L CB -0.075 41.686 42.059 -0.496 0.000 1.065 169 L HN 0.267 nan 8.230 nan 0.000 0.457 170 N N -1.500 117.002 118.700 -0.330 0.000 2.925 170 N HA -0.235 4.505 4.740 -0.000 0.000 0.244 170 N C -0.267 175.152 175.510 -0.151 0.000 1.000 170 N CA 0.936 53.855 53.050 -0.218 0.000 0.895 170 N CB -1.707 36.672 38.487 -0.179 0.000 1.119 170 N HN 0.393 nan 8.380 nan 0.000 0.569 171 Y N 1.168 121.458 120.300 -0.017 0.000 2.623 171 Y HA 0.154 4.704 4.550 -0.000 0.000 0.341 171 Y C 1.126 177.017 175.900 -0.016 0.000 1.292 171 Y CA -0.554 57.538 58.100 -0.014 0.000 1.840 171 Y CB -0.405 38.046 38.460 -0.015 0.000 1.865 171 Y HN 0.168 nan 8.280 nan 0.000 0.440 172 N N -0.106 118.658 118.700 0.106 0.000 2.389 172 N HA 0.281 5.021 4.740 -0.000 0.000 0.260 172 N C 0.010 175.553 175.510 0.056 0.000 1.191 172 N CA -0.391 52.691 53.050 0.054 0.000 0.885 172 N CB 0.364 38.857 38.487 0.011 0.000 1.162 172 N HN 0.296 nan 8.380 nan 0.000 0.512 173 A N 1.214 124.076 122.820 0.071 0.000 2.448 173 A HA 0.138 4.458 4.320 -0.000 0.000 0.239 173 A C 1.471 179.087 177.584 0.053 0.000 1.080 173 A CA -0.126 51.944 52.037 0.055 0.000 0.779 173 A CB 0.400 19.429 19.000 0.049 0.000 1.026 173 A HN 0.600 nan 8.150 nan 0.000 0.499 174 K N 0.303 120.731 120.400 0.047 0.000 2.097 174 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 174 K C 0.401 177.048 176.600 0.079 0.000 1.050 174 K CA 1.714 58.033 56.287 0.053 0.000 0.938 174 K CB -0.080 32.437 32.500 0.029 0.000 0.718 174 K HN 0.667 nan 8.250 nan 0.000 0.442 175 D N 0.147 120.587 120.400 0.066 0.000 2.352 175 D HA -0.038 4.602 4.640 -0.000 0.000 0.236 175 D C 1.006 177.339 176.300 0.055 0.000 1.148 175 D CA 0.161 54.209 54.000 0.079 0.000 0.844 175 D CB 0.574 41.407 40.800 0.055 0.000 0.933 175 D HN 0.501 nan 8.370 nan 0.000 0.507 176 Q N -0.531 119.301 119.800 0.054 0.000 2.580 176 Q HA 0.273 4.613 4.340 -0.000 0.000 0.239 176 Q C 2.163 178.187 176.000 0.040 0.000 0.873 176 Q CA -0.155 55.667 55.803 0.032 0.000 0.951 176 Q CB 0.574 29.334 28.738 0.037 0.000 1.172 176 Q HN 0.146 nan 8.270 nan 0.000 0.616 177 L N 0.415 121.674 121.223 0.060 0.000 2.093 177 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 177 L C 2.365 179.292 176.870 0.094 0.000 1.085 177 L CA 1.245 56.117 54.840 0.054 0.000 0.755 177 L CB -0.526 41.563 42.059 0.050 0.000 0.904 177 L HN 0.347 nan 8.230 nan 0.000 0.435 178 H N 1.171 120.245 119.070 0.007 0.000 2.256 178 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 178 H C -0.577 174.746 175.328 -0.008 0.000 1.071 178 H CA 1.701 57.753 56.048 0.006 0.000 1.280 178 H CB -1.216 28.553 29.762 0.011 0.000 1.370 178 H HN 0.076 nan 8.280 nan 0.000 0.490 179 P HA -0.137 nan 4.420 nan 0.000 0.218 179 P C 1.741 178.959 177.300 -0.137 0.000 1.149 179 P CA 0.798 63.771 63.100 -0.212 0.000 0.817 179 P CB 0.078 31.706 31.700 -0.120 0.000 0.785 180 L N -0.474 120.702 121.223 -0.078 0.000 1.989 180 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 180 L C 2.673 179.484 176.870 -0.098 0.000 1.071 180 L CA 1.809 56.605 54.840 -0.073 0.000 0.749 180 L CB -1.843 40.191 42.059 -0.043 0.000 0.890 180 L HN -0.062 nan 8.230 nan 0.000 0.431 181 L N -1.691 119.487 121.223 -0.076 0.000 2.240 181 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 181 L C 2.522 179.340 176.870 -0.087 0.000 1.106 181 L CA 0.690 55.481 54.840 -0.082 0.000 0.793 181 L CB -0.668 41.383 42.059 -0.013 0.000 0.927 181 L HN 0.199 nan 8.230 nan 0.000 0.446 182 A N -0.123 122.631 122.820 -0.109 0.000 1.898 182 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 182 A C 2.252 179.766 177.584 -0.117 0.000 1.181 182 A CA 1.251 53.214 52.037 -0.125 0.000 0.620 182 A CB -0.260 18.592 19.000 -0.246 0.000 0.819 182 A HN 0.267 nan 8.150 nan 0.000 0.442 183 E N -0.339 119.785 120.200 -0.127 0.000 2.051 183 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 183 E C 2.001 178.524 176.600 -0.129 0.000 0.991 183 E CA 1.309 57.642 56.400 -0.112 0.000 0.799 183 E CB -0.618 29.022 29.700 -0.100 0.000 0.748 183 E HN 0.524 nan 8.360 nan 0.000 0.449 184 L N 0.792 121.915 121.223 -0.168 0.000 2.042 184 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 184 L C 2.216 178.954 176.870 -0.219 0.000 1.076 184 L CA 1.518 56.203 54.840 -0.258 0.000 0.749 184 L CB -0.421 41.404 42.059 -0.390 0.000 0.893 184 L HN 0.080 nan 8.230 nan 0.000 0.432 185 L N -1.110 120.027 121.223 -0.143 0.000 2.217 185 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 185 L C 2.345 179.179 176.870 -0.061 0.000 1.107 185 L CA 0.225 55.018 54.840 -0.079 0.000 0.783 185 L CB -0.502 41.535 42.059 -0.038 0.000 0.919 185 L HN 0.278 nan 8.230 nan 0.000 0.442 186 I N -0.015 120.509 120.570 -0.077 0.000 2.394 186 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 186 I C 2.669 178.731 176.117 -0.091 0.000 1.136 186 I CA 1.691 62.946 61.300 -0.074 0.000 1.425 186 I CB -1.275 36.679 38.000 -0.077 0.000 1.079 186 I HN 0.316 nan 8.210 nan 0.000 0.425 187 S N -0.121 115.520 115.700 -0.100 0.000 2.501 187 S HA 0.129 4.599 4.470 -0.000 0.000 0.220 187 S C 1.960 176.518 174.600 -0.070 0.000 0.997 187 S CA 0.072 58.213 58.200 -0.098 0.000 0.919 187 S CB -0.442 62.709 63.200 -0.080 0.000 0.778 187 S HN 0.349 nan 8.310 nan 0.000 0.523 188 I N 2.194 122.718 120.570 -0.077 0.000 2.406 188 I HA -0.051 4.119 4.170 -0.000 0.000 0.249 188 I C 2.241 178.416 176.117 0.096 0.000 1.122 188 I CA 0.873 62.161 61.300 -0.020 0.000 1.431 188 I CB -0.346 37.660 38.000 0.009 0.000 1.087 188 I HN 0.234 nan 8.210 nan 0.000 0.424 189 N N 0.607 119.331 118.700 0.040 0.000 2.188 189 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 189 N C 1.849 177.358 175.510 -0.001 0.000 1.018 189 N CA 0.918 53.995 53.050 0.044 0.000 0.858 189 N CB -0.141 38.354 38.487 0.014 0.000 0.989 189 N HN 0.094 nan 8.380 nan 0.000 0.426 190 R N -0.221 120.218 120.500 -0.101 0.000 2.237 190 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 190 R C 1.785 178.012 176.300 -0.122 0.000 1.080 190 R CA 0.581 56.508 56.100 -0.288 0.000 0.995 190 R CB 0.008 29.915 30.300 -0.655 0.000 0.875 190 R HN 0.178 nan 8.270 nan 0.000 0.462 191 V N -2.240 117.734 119.914 0.100 0.000 2.922 191 V HA 0.173 4.293 4.120 -0.000 0.000 0.242 191 V C 0.289 176.534 176.094 0.251 0.000 1.094 191 V CA 1.364 63.831 62.300 0.279 0.000 1.106 191 V CB 1.046 33.127 31.823 0.429 0.000 0.799 191 V HN 0.196 nan 8.190 nan 0.000 0.474 192 T N -0.992 113.707 114.554 0.241 0.000 3.087 192 T HA 0.413 4.763 4.350 -0.000 0.000 0.351 192 T C -0.246 174.574 174.700 0.201 0.000 1.520 192 T CA -0.505 61.715 62.100 0.199 0.000 1.111 192 T CB 1.741 70.756 68.868 0.245 0.000 1.353 192 T HN 0.264 nan 8.240 nan 0.000 0.481 193 R N 1.233 121.819 120.500 0.144 0.000 2.300 193 R HA 0.253 4.593 4.340 -0.000 0.000 0.199 193 R C 0.107 176.507 176.300 0.166 0.000 0.920 193 R CA -0.179 56.003 56.100 0.136 0.000 1.046 193 R CB 0.200 30.547 30.300 0.078 0.000 0.984 193 R HN 0.508 nan 8.270 nan 0.000 0.493 194 D N 2.002 122.515 120.400 0.189 0.000 2.487 194 D HA -0.072 4.568 4.640 -0.000 0.000 0.243 194 D C -0.200 176.284 176.300 0.308 0.000 1.154 194 D CA 0.535 54.657 54.000 0.203 0.000 0.876 194 D CB 0.591 41.508 40.800 0.196 0.000 1.161 194 D HN 0.056 nan 8.370 nan 0.000 0.478 195 D N 1.381 121.908 120.400 0.211 0.000 2.443 195 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 195 D C -0.571 175.916 176.300 0.313 0.000 1.172 195 D CA 0.462 54.562 54.000 0.167 0.000 0.878 195 D CB 0.232 41.068 40.800 0.061 0.000 1.204 195 D HN 0.270 nan 8.370 nan 0.000 0.453 196 F N -0.644 119.364 119.950 0.097 0.000 2.693 196 F HA 0.371 4.898 4.527 -0.000 0.000 0.309 196 F C -0.449 175.404 175.800 0.089 0.000 1.129 196 F CA -1.535 56.519 58.000 0.089 0.000 0.948 196 F CB 0.455 39.523 39.000 0.114 0.000 1.315 196 F HN 0.216 nan 8.300 nan 0.000 0.447 197 E N 1.895 122.187 120.200 0.153 0.000 2.900 197 E HA 0.026 4.376 4.350 -0.000 0.000 0.259 197 E C 0.305 176.896 176.600 -0.014 0.000 0.918 197 E CA 1.616 58.059 56.400 0.070 0.000 0.960 197 E CB -0.073 29.711 29.700 0.141 0.000 0.908 197 E HN 0.751 nan 8.360 nan 0.000 0.511 198 N N 1.580 120.244 118.700 -0.060 0.000 2.936 198 N HA -0.292 4.448 4.740 -0.000 0.000 0.236 198 N C 0.889 176.311 175.510 -0.148 0.000 0.930 198 N CA 1.315 54.344 53.050 -0.036 0.000 0.966 198 N CB -0.945 37.587 38.487 0.075 0.000 1.090 198 N HN 0.670 nan 8.380 nan 0.000 0.592 199 R N 0.964 121.163 120.500 -0.501 0.000 2.094 199 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 199 R C 2.086 178.268 176.300 -0.197 0.000 1.137 199 R CA 2.417 58.180 56.100 -0.561 0.000 0.943 199 R CB -0.392 29.372 30.300 -0.892 0.000 0.850 199 R HN 0.469 nan 8.270 nan 0.000 0.433 200 S N 0.264 115.869 115.700 -0.159 0.000 2.368 200 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 200 S C 1.982 176.563 174.600 -0.031 0.000 1.030 200 S CA 1.456 59.611 58.200 -0.075 0.000 0.999 200 S CB -0.300 62.859 63.200 -0.067 0.000 0.844 200 S HN 0.404 nan 8.310 nan 0.000 0.459 201 K N 0.660 121.055 120.400 -0.008 0.000 2.286 201 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 201 K C 1.956 178.656 176.600 0.168 0.000 1.045 201 K CA 1.233 57.548 56.287 0.047 0.000 0.935 201 K CB -0.286 32.282 32.500 0.113 0.000 0.737 201 K HN 0.464 nan 8.250 nan 0.000 0.460 202 L N -0.062 121.255 121.223 0.156 0.000 2.084 202 L HA -0.090 4.250 4.340 -0.000 0.000 0.202 202 L C 2.187 179.142 176.870 0.143 0.000 1.074 202 L CA 0.907 55.872 54.840 0.209 0.000 0.757 202 L CB -0.458 41.675 42.059 0.123 0.000 0.918 202 L HN 0.160 nan 8.230 nan 0.000 0.444 203 I N 0.445 121.051 120.570 0.061 0.000 2.236 203 I HA -0.365 3.805 4.170 -0.000 0.000 0.249 203 I C 2.075 178.212 176.117 0.033 0.000 1.102 203 I CA 1.413 62.736 61.300 0.038 0.000 1.365 203 I CB -0.391 37.612 38.000 0.006 0.000 1.051 203 I HN 0.300 nan 8.210 nan 0.000 0.420 204 D N -0.146 120.255 120.400 0.002 0.000 2.084 204 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 204 D C 1.910 178.168 176.300 -0.069 0.000 0.985 204 D CA 1.295 55.249 54.000 -0.076 0.000 0.826 204 D CB -0.267 40.430 40.800 -0.171 0.000 0.978 204 D HN 0.330 nan 8.370 nan 0.000 0.456 205 W N 1.620 122.925 121.300 0.009 0.000 2.321 205 W HA -0.147 4.513 4.660 -0.000 0.000 0.306 205 W C 2.371 178.899 176.519 0.016 0.000 1.217 205 W CA 0.930 58.284 57.345 0.015 0.000 1.257 205 W CB -0.517 28.956 29.460 0.021 0.000 1.145 205 W HN 0.079 nan 8.180 nan 0.000 0.509 206 I N -2.182 118.520 120.570 0.220 0.000 2.286 206 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 206 I C 1.786 177.952 176.117 0.083 0.000 1.115 206 I CA 1.532 62.930 61.300 0.162 0.000 1.392 206 I CB -1.022 37.075 38.000 0.162 0.000 1.065 206 I HN -0.165 nan 8.210 nan 0.000 0.418 207 V N 1.295 121.234 119.914 0.042 0.000 2.379 207 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 207 V C 2.863 178.947 176.094 -0.016 0.000 1.044 207 V CA 2.168 64.465 62.300 -0.005 0.000 1.036 207 V CB -0.894 30.914 31.823 -0.024 0.000 0.664 207 V HN 0.450 nan 8.190 nan 0.000 0.453 208 R N -0.063 120.429 120.500 -0.012 0.000 2.120 208 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 208 R C 2.095 178.429 176.300 0.055 0.000 1.123 208 R CA 1.473 57.569 56.100 -0.006 0.000 0.975 208 R CB -0.121 30.134 30.300 -0.076 0.000 0.866 208 R HN 0.388 nan 8.270 nan 0.000 0.446 209 I N 0.842 121.467 120.570 0.091 0.000 2.233 209 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 209 I C 1.483 177.572 176.117 -0.046 0.000 1.093 209 I CA 1.048 62.384 61.300 0.059 0.000 1.380 209 I CB -1.364 36.692 38.000 0.094 0.000 1.067 209 I HN 0.192 nan 8.210 nan 0.000 0.413 210 N N 1.648 120.279 118.700 -0.115 0.000 2.247 210 N HA -0.219 4.521 4.740 -0.000 0.000 0.189 210 N C 1.582 177.038 175.510 -0.089 0.000 1.009 210 N CA 1.267 54.215 53.050 -0.170 0.000 0.872 210 N CB -0.299 38.099 38.487 -0.148 0.000 0.980 210 N HN 0.433 nan 8.380 nan 0.000 0.436 211 K N 0.016 120.387 120.400 -0.048 0.000 2.444 211 K HA 0.164 4.484 4.320 -0.000 0.000 0.193 211 K C -0.010 176.579 176.600 -0.018 0.000 1.024 211 K CA -0.069 56.199 56.287 -0.031 0.000 1.077 211 K CB 0.223 32.708 32.500 -0.026 0.000 0.833 211 K HN 0.116 nan 8.250 nan 0.000 0.517 212 L N 2.423 123.638 121.223 -0.014 0.000 2.313 212 L HA 0.076 4.416 4.340 -0.000 0.000 0.282 212 L C 0.573 177.439 176.870 -0.007 0.000 1.092 212 L CA -0.558 54.282 54.840 -0.001 0.000 0.831 212 L CB 0.850 42.918 42.059 0.015 0.000 1.159 212 L HN 0.099 nan 8.230 nan 0.000 0.442 213 S N 3.736 119.435 115.700 -0.003 0.000 2.584 213 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 213 S C 0.583 175.182 174.600 -0.002 0.000 1.346 213 S CA -0.945 57.252 58.200 -0.004 0.000 1.018 213 S CB 0.573 63.772 63.200 -0.002 0.000 0.899 213 S HN 0.595 nan 8.310 nan 0.000 0.542 214 I N -0.664 119.904 120.570 -0.003 0.000 3.683 214 I HA 0.214 4.384 4.170 -0.000 0.000 0.302 214 I C 1.014 177.133 176.117 0.004 0.000 1.225 214 I CA 0.723 62.022 61.300 -0.000 0.000 1.536 214 I CB -2.087 35.913 38.000 0.000 0.000 1.561 214 I HN 1.155 nan 8.210 nan 0.000 0.666 215 G N 3.060 111.864 108.800 0.006 0.000 2.203 215 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.231 215 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.231 215 G C -0.184 174.724 174.900 0.014 0.000 1.058 215 G CA 0.170 45.277 45.100 0.011 0.000 0.781 215 G HN 0.823 nan 8.290 nan 0.000 0.496 216 D N -0.781 119.627 120.400 0.014 0.000 2.549 216 D HA 0.782 5.422 4.640 -0.000 0.000 0.270 216 D C 0.279 176.594 176.300 0.025 0.000 1.181 216 D CA 0.413 54.424 54.000 0.017 0.000 1.070 216 D CB 1.792 42.600 40.800 0.015 0.000 1.154 216 D HN 0.094 nan 8.370 nan 0.000 0.602 217 T N 0.927 115.497 114.554 0.028 0.000 2.881 217 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 217 T C -0.711 174.014 174.700 0.042 0.000 1.000 217 T CA -0.629 61.491 62.100 0.033 0.000 0.978 217 T CB 0.620 69.505 68.868 0.028 0.000 0.997 217 T HN 0.140 nan 8.240 nan 0.000 0.443 218 L N 4.634 125.888 121.223 0.051 0.000 2.452 218 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 218 L C 1.317 178.220 176.870 0.055 0.000 1.188 218 L CA 0.440 55.322 54.840 0.070 0.000 0.821 218 L CB 1.083 43.187 42.059 0.075 0.000 1.102 218 L HN 0.890 nan 8.230 nan 0.000 0.470 219 T N -0.693 113.902 114.554 0.068 0.000 2.816 219 T HA 0.196 4.546 4.350 -0.000 0.000 0.282 219 T C 0.939 175.663 174.700 0.040 0.000 0.993 219 T CA -0.241 61.889 62.100 0.050 0.000 0.994 219 T CB 0.523 69.424 68.868 0.054 0.000 1.025 219 T HN 0.684 nan 8.240 nan 0.000 0.529 220 E N 0.329 120.545 120.200 0.026 0.000 2.047 220 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 220 E C 2.306 178.920 176.600 0.023 0.000 0.987 220 E CA 1.476 57.884 56.400 0.014 0.000 0.799 220 E CB -0.428 29.276 29.700 0.007 0.000 0.752 220 E HN 0.756 nan 8.360 nan 0.000 0.449 221 T N 1.427 116.004 114.554 0.038 0.000 2.665 221 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 221 T C 1.830 176.582 174.700 0.087 0.000 1.035 221 T CA 1.628 63.761 62.100 0.054 0.000 1.151 221 T CB -0.236 68.665 68.868 0.055 0.000 0.862 221 T HN 0.245 nan 8.240 nan 0.000 0.438 222 Q N 0.043 119.915 119.800 0.120 0.000 2.124 222 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 222 Q C 2.325 178.332 176.000 0.012 0.000 0.977 222 Q CA 0.970 56.896 55.803 0.205 0.000 0.850 222 Q CB -0.304 28.607 28.738 0.287 0.000 0.901 222 Q HN 0.432 nan 8.270 nan 0.000 0.429 223 I N 0.885 121.436 120.570 -0.030 0.000 2.179 223 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 223 I C 2.394 178.448 176.117 -0.105 0.000 1.088 223 I CA 1.495 62.729 61.300 -0.110 0.000 1.357 223 I CB -0.912 37.051 38.000 -0.062 0.000 1.051 223 I HN 0.188 nan 8.210 nan 0.000 0.409 224 R N 0.527 121.011 120.500 -0.028 0.000 2.152 224 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 224 R C 2.144 178.476 176.300 0.054 0.000 1.117 224 R CA 1.193 57.298 56.100 0.009 0.000 0.981 224 R CB 0.052 30.365 30.300 0.021 0.000 0.870 224 R HN 0.413 nan 8.270 nan 0.000 0.451 225 E N -0.053 120.186 120.200 0.066 0.000 2.033 225 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 225 E C 1.899 178.535 176.600 0.059 0.000 0.979 225 E CA 0.717 57.228 56.400 0.185 0.000 0.802 225 E CB -0.043 29.876 29.700 0.364 0.000 0.763 225 E HN 0.260 nan 8.360 nan 0.000 0.449 226 L N 1.123 122.085 121.223 -0.436 0.000 2.013 226 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 226 L C 2.410 179.070 176.870 -0.350 0.000 1.073 226 L CA 1.149 55.438 54.840 -0.919 0.000 0.753 226 L CB -0.202 41.112 42.059 -1.241 0.000 0.890 226 L HN 0.283 nan 8.230 nan 0.000 0.432 227 L N -1.268 119.841 121.223 -0.190 0.000 1.989 227 L HA -0.317 4.023 4.340 -0.000 0.000 0.211 227 L C 2.500 179.381 176.870 0.018 0.000 1.071 227 L CA 1.784 56.582 54.840 -0.070 0.000 0.749 227 L CB -0.435 41.605 42.059 -0.031 0.000 0.890 227 L HN 0.262 nan 8.230 nan 0.000 0.431 228 F N 0.904 120.840 119.950 -0.022 0.000 2.171 228 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 228 F C 2.134 177.974 175.800 0.068 0.000 1.090 228 F CA 1.744 59.761 58.000 0.028 0.000 1.293 228 F CB -0.294 38.733 39.000 0.044 0.000 1.013 228 F HN 0.168 nan 8.300 nan 0.000 0.486 229 D N 0.756 121.148 120.400 -0.013 0.000 2.117 229 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 229 D C 2.460 178.728 176.300 -0.053 0.000 0.987 229 D CA 1.588 55.577 54.000 -0.018 0.000 0.829 229 D CB -0.613 40.337 40.800 0.249 0.000 0.961 229 D HN 0.342 nan 8.370 nan 0.000 0.460 230 L N 0.681 121.892 121.223 -0.021 0.000 2.012 230 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 230 L C 2.479 179.418 176.870 0.116 0.000 1.073 230 L CA 1.236 56.157 54.840 0.134 0.000 0.748 230 L CB -0.303 41.821 42.059 0.109 0.000 0.891 230 L HN 0.025 nan 8.230 nan 0.000 0.431 231 E N 0.085 120.246 120.200 -0.065 0.000 2.058 231 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 231 E C 2.306 178.822 176.600 -0.140 0.000 0.997 231 E CA 1.164 57.500 56.400 -0.108 0.000 0.801 231 E CB -0.043 29.564 29.700 -0.155 0.000 0.746 231 E HN 0.387 nan 8.360 nan 0.000 0.450 232 L N 0.103 121.122 121.223 -0.340 0.000 2.056 232 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 232 L C 2.366 179.226 176.870 -0.017 0.000 1.078 232 L CA 1.465 56.154 54.840 -0.251 0.000 0.749 232 L CB -0.516 41.285 42.059 -0.431 0.000 0.901 232 L HN 0.201 nan 8.230 nan 0.000 0.433 233 A N -0.576 122.292 122.820 0.080 0.000 1.858 233 A HA -0.326 3.994 4.320 -0.000 0.000 0.216 233 A C 2.134 179.818 177.584 0.167 0.000 1.190 233 A CA 1.772 53.998 52.037 0.316 0.000 0.617 233 A CB -1.205 18.084 19.000 0.481 0.000 0.827 233 A HN 0.597 nan 8.150 nan 0.000 0.443 234 Y N 0.800 120.879 120.300 -0.369 0.000 2.040 234 Y HA -0.314 4.236 4.550 -0.000 0.000 0.275 234 Y C 2.279 178.015 175.900 -0.273 0.000 1.171 234 Y CA 2.608 60.165 58.100 -0.904 0.000 1.123 234 Y CB -0.375 37.484 38.460 -1.003 0.000 0.963 234 Y HN 0.262 nan 8.280 nan 0.000 0.493 235 K N -0.488 119.830 120.400 -0.136 0.000 2.209 235 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 235 K C 2.542 179.080 176.600 -0.103 0.000 1.048 235 K CA 1.356 57.568 56.287 -0.125 0.000 0.940 235 K CB -0.279 32.229 32.500 0.013 0.000 0.729 235 K HN 0.398 nan 8.250 nan 0.000 0.451 236 S N 0.208 115.887 115.700 -0.034 0.000 2.406 236 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 236 S C 1.790 176.335 174.600 -0.091 0.000 1.030 236 S CA 0.282 58.509 58.200 0.044 0.000 0.958 236 S CB -0.284 63.050 63.200 0.225 0.000 0.811 236 S HN 0.356 nan 8.310 nan 0.000 0.489 237 F N 1.580 121.262 119.950 -0.446 0.000 2.046 237 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 237 F C 2.035 177.510 175.800 -0.543 0.000 1.123 237 F CA 1.967 59.472 58.000 -0.824 0.000 1.199 237 F CB -1.214 37.272 39.000 -0.856 0.000 0.972 237 F HN 0.341 nan 8.300 nan 0.000 0.474 238 Y N 1.338 121.166 120.300 -0.787 0.000 2.029 238 Y HA -0.398 4.152 4.550 -0.000 0.000 0.269 238 Y C 2.342 177.885 175.900 -0.595 0.000 1.201 238 Y CA 2.360 60.001 58.100 -0.765 0.000 1.115 238 Y CB -1.029 36.990 38.460 -0.735 0.000 0.945 238 Y HN 0.171 nan 8.280 nan 0.000 0.497 239 A N -0.812 121.820 122.820 -0.313 0.000 2.259 239 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 239 A C 1.732 179.094 177.584 -0.370 0.000 1.178 239 A CA 1.177 53.045 52.037 -0.282 0.000 0.734 239 A CB -0.888 18.053 19.000 -0.099 0.000 0.774 239 A HN 0.520 nan 8.150 nan 0.000 0.481 240 L N -0.957 119.950 121.223 -0.526 0.000 2.567 240 L HA 0.338 4.678 4.340 -0.000 0.000 0.225 240 L C 0.618 177.044 176.870 -0.739 0.000 1.119 240 L CA 0.728 55.275 54.840 -0.488 0.000 0.871 240 L CB -0.148 41.635 42.059 -0.460 0.000 1.036 240 L HN 0.358 nan 8.230 nan 0.000 0.459 241 L N 0.000 120.677 121.223 -0.910 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.163 54.840 -1.128 0.000 0.813 241 L CB 0.000 41.427 42.059 -1.053 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502