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 1vgc_1_C DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.700 174.700 -0.000 0.000 1.109 151 T CA 0.000 62.101 62.100 0.001 0.000 1.349 151 T CB 0.000 68.868 68.868 0.000 0.000 0.612 152 P HA 0.471 nan 4.420 nan 0.000 0.275 152 P C -0.152 177.147 177.300 -0.003 0.000 1.228 152 P CA -0.260 62.839 63.100 -0.002 0.000 0.786 152 P CB 0.921 32.620 31.700 -0.003 0.000 0.927 153 D N 0.826 121.224 120.400 -0.003 0.000 2.149 153 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 153 D C 0.529 176.825 176.300 -0.006 0.000 0.972 153 D CA 1.182 55.180 54.000 -0.004 0.000 0.835 153 D CB 0.207 41.005 40.800 -0.003 0.000 0.966 153 D HN 0.380 nan 8.370 nan 0.000 0.476 154 R N 0.163 120.659 120.500 -0.007 0.000 2.428 154 R HA 0.367 4.707 4.340 -0.000 0.000 0.294 154 R C -0.434 175.859 176.300 -0.012 0.000 1.000 154 R CA -0.872 55.223 56.100 -0.010 0.000 0.960 154 R CB 1.232 31.527 30.300 -0.009 0.000 1.076 154 R HN -0.063 nan 8.270 nan 0.000 0.475 155 L N 2.706 123.919 121.223 -0.016 0.000 2.559 155 L HA -0.045 4.295 4.340 -0.000 0.000 0.274 155 L C -0.448 176.407 176.870 -0.024 0.000 1.205 155 L CA 1.087 55.914 54.840 -0.022 0.000 0.907 155 L CB 0.246 42.288 42.059 -0.029 0.000 1.153 155 L HN 0.472 nan 8.230 nan 0.000 0.490 156 Q N 4.640 124.427 119.800 -0.022 0.000 2.241 156 Q HA 0.500 4.840 4.340 -0.000 0.000 0.262 156 Q C -0.989 174.992 176.000 -0.032 0.000 1.014 156 Q CA -0.583 55.207 55.803 -0.022 0.000 0.885 156 Q CB 1.963 30.694 28.738 -0.012 0.000 1.311 156 Q HN 0.766 nan 8.270 nan 0.000 0.461 157 Q N -1.111 118.668 119.800 -0.034 0.000 2.456 157 Q HA 0.896 5.236 4.340 -0.000 0.000 0.284 157 Q C -1.774 174.208 176.000 -0.030 0.000 1.061 157 Q CA -1.204 54.570 55.803 -0.048 0.000 0.799 157 Q CB 2.285 30.980 28.738 -0.072 0.000 1.445 157 Q HN 0.562 nan 8.270 nan 0.000 0.411 158 A N 0.965 123.767 122.820 -0.031 0.000 2.577 158 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 158 A C -1.212 176.363 177.584 -0.015 0.000 1.060 158 A CA -0.673 51.355 52.037 -0.014 0.000 0.697 158 A CB 2.117 21.116 19.000 -0.001 0.000 1.281 158 A HN 0.575 nan 8.150 nan 0.000 0.402 159 S N 0.926 116.626 115.700 -0.001 0.000 2.585 159 S HA 0.815 5.285 4.470 -0.000 0.000 0.277 159 S C -0.281 174.321 174.600 0.004 0.000 1.241 159 S CA -0.348 57.858 58.200 0.010 0.000 1.041 159 S CB 0.623 63.839 63.200 0.026 0.000 0.987 159 S HN 1.319 nan 8.310 nan 0.000 0.512 160 L N 0.411 121.632 121.223 -0.004 0.000 2.612 160 L HA 0.743 5.083 4.340 -0.000 0.000 0.256 160 L C -3.054 173.803 176.870 -0.021 0.000 0.949 160 L CA -1.872 52.961 54.840 -0.011 0.000 0.867 160 L CB 1.705 43.756 42.059 -0.013 0.000 1.417 160 L HN 0.378 nan 8.230 nan 0.000 0.414 161 P HA 0.457 nan 4.420 nan 0.000 0.286 161 P C -0.958 176.324 177.300 -0.031 0.000 1.261 161 P CA -0.496 62.594 63.100 -0.017 0.000 0.821 161 P CB 1.917 33.614 31.700 -0.004 0.000 1.013 162 L N 1.811 123.015 121.223 -0.032 0.000 2.418 162 L HA 0.416 4.756 4.340 -0.000 0.000 0.265 162 L C 0.688 177.554 176.870 -0.007 0.000 1.143 162 L CA -0.749 54.070 54.840 -0.036 0.000 0.809 162 L CB 0.315 42.352 42.059 -0.038 0.000 1.124 162 L HN 0.245 nan 8.230 nan 0.000 0.456 163 L N 0.388 121.615 121.223 0.006 0.000 2.271 163 L HA 0.555 4.895 4.340 -0.000 0.000 0.265 163 L C 0.193 177.085 176.870 0.036 0.000 1.013 163 L CA -0.747 54.110 54.840 0.029 0.000 0.820 163 L CB 1.987 44.073 42.059 0.045 0.000 1.352 163 L HN 0.671 nan 8.230 nan 0.000 0.443 164 S N -1.752 113.977 115.700 0.049 0.000 2.672 164 S HA 0.249 4.719 4.470 -0.000 0.000 0.276 164 S C 0.399 175.040 174.600 0.068 0.000 1.207 164 S CA -0.687 57.543 58.200 0.049 0.000 1.002 164 S CB 1.275 64.501 63.200 0.044 0.000 0.998 164 S HN 0.664 nan 8.310 nan 0.000 0.542 165 N N 0.270 119.009 118.700 0.065 0.000 2.188 165 N HA -0.130 4.609 4.740 -0.000 0.000 0.184 165 N C 1.748 177.316 175.510 0.097 0.000 1.018 165 N CA 1.378 54.479 53.050 0.084 0.000 0.858 165 N CB -0.267 38.263 38.487 0.071 0.000 0.989 165 N HN 0.774 nan 8.380 nan 0.000 0.426 166 T N 0.819 115.419 114.554 0.076 0.000 2.788 166 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 166 T C 1.650 176.398 174.700 0.080 0.000 1.044 166 T CA 1.407 63.549 62.100 0.070 0.000 1.139 166 T CB -0.223 68.674 68.868 0.049 0.000 0.867 166 T HN 0.170 nan 8.240 nan 0.000 0.454 167 N N -0.065 118.688 118.700 0.088 0.000 2.216 167 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 167 N C 2.135 177.759 175.510 0.191 0.000 1.017 167 N CA 1.352 54.467 53.050 0.108 0.000 0.861 167 N CB -1.062 37.485 38.487 0.099 0.000 0.986 167 N HN 0.485 nan 8.380 nan 0.000 0.428 168 c N 0.618 119.337 118.600 0.199 0.000 2.446 168 c HA 0.181 4.751 4.570 -0.000 0.000 0.279 168 c C 2.221 176.506 174.090 0.326 0.000 1.366 168 c CA 0.431 56.930 56.329 0.285 0.000 1.763 168 c CB -0.954 41.686 42.510 0.217 0.000 1.929 168 c HN 0.394 nan 8.230 nan 0.000 0.509 169 K N 0.464 120.999 120.400 0.225 0.000 2.280 169 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 169 K C 1.989 178.670 176.600 0.135 0.000 1.047 169 K CA 1.140 57.548 56.287 0.201 0.000 0.942 169 K CB -0.075 32.508 32.500 0.138 0.000 0.739 169 K HN 0.567 nan 8.250 nan 0.000 0.457 170 K N -0.389 120.057 120.400 0.078 0.000 2.209 170 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 170 K C 1.553 178.041 176.600 -0.186 0.000 1.048 170 K CA 1.416 57.656 56.287 -0.079 0.000 0.940 170 K CB -0.027 32.370 32.500 -0.171 0.000 0.729 170 K HN 0.210 nan 8.250 nan 0.000 0.451 171 Y N -1.936 118.282 120.300 -0.137 0.000 2.343 171 Y HA -0.030 4.520 4.550 0.000 0.000 0.294 171 Y C 1.372 177.003 175.900 -0.448 0.000 1.122 171 Y CA 0.550 58.413 58.100 -0.396 0.000 1.173 171 Y CB 0.089 38.153 38.460 -0.661 0.000 1.077 171 Y HN 0.069 nan 8.280 nan 0.000 0.542 172 W N -0.149 121.301 121.300 0.249 0.000 3.127 172 W HA 0.426 5.086 4.660 0.000 0.000 0.344 172 W C 1.469 178.091 176.519 0.172 0.000 1.151 172 W CA 0.389 57.867 57.345 0.221 0.000 1.765 172 W CB 0.078 29.690 29.460 0.253 0.000 1.085 172 W HN 0.205 nan 8.180 nan 0.000 0.596 173 G N 1.639 110.616 108.800 0.296 0.000 2.596 173 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.295 173 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.295 173 G C 1.022 176.045 174.900 0.205 0.000 1.240 173 G CA 1.644 46.862 45.100 0.198 0.000 0.985 173 G HN 0.280 nan 8.290 nan 0.000 0.555 174 T N -1.040 113.607 114.554 0.157 0.000 3.160 174 T HA 0.201 4.551 4.350 -0.000 0.000 0.257 174 T C 1.805 176.588 174.700 0.139 0.000 1.147 174 T CA 1.618 63.793 62.100 0.126 0.000 1.064 174 T CB 0.009 68.926 68.868 0.081 0.000 0.949 174 T HN 0.657 nan 8.240 nan 0.000 0.526 175 K N 0.535 121.056 120.400 0.201 0.000 2.365 175 K HA 0.112 4.432 4.320 -0.000 0.000 0.199 175 K C 0.194 176.955 176.600 0.267 0.000 1.045 175 K CA 0.302 56.701 56.287 0.187 0.000 0.962 175 K CB -0.013 32.622 32.500 0.224 0.000 0.759 175 K HN 0.363 nan 8.250 nan 0.000 0.469 176 I N 3.090 123.821 120.570 0.269 0.000 2.329 176 I HA 0.029 4.199 4.170 -0.000 0.000 0.295 176 I C 0.305 176.508 176.117 0.144 0.000 1.109 176 I CA 0.086 61.517 61.300 0.218 0.000 1.297 176 I CB 0.005 38.131 38.000 0.210 0.000 1.433 176 I HN -0.055 nan 8.210 nan 0.000 0.509 177 K N 4.588 125.064 120.400 0.127 0.000 2.177 177 K HA 0.263 4.583 4.320 -0.000 0.000 0.238 177 K C 0.563 177.203 176.600 0.067 0.000 1.015 177 K CA -0.647 55.690 56.287 0.083 0.000 0.922 177 K CB 0.888 33.428 32.500 0.066 0.000 1.127 177 K HN 0.263 nan 8.250 nan 0.000 0.469 178 D N 0.616 121.045 120.400 0.049 0.000 2.218 178 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 178 D C 0.710 177.033 176.300 0.038 0.000 0.976 178 D CA 1.085 55.110 54.000 0.041 0.000 0.853 178 D CB 0.105 40.924 40.800 0.032 0.000 0.939 178 D HN 0.569 nan 8.370 nan 0.000 0.481 179 A N -0.241 122.601 122.820 0.036 0.000 2.476 179 A HA 0.329 4.649 4.320 -0.000 0.000 0.263 179 A C 0.197 177.807 177.584 0.043 0.000 1.342 179 A CA -0.026 52.030 52.037 0.031 0.000 0.926 179 A CB -0.393 18.614 19.000 0.012 0.000 1.019 179 A HN 0.095 nan 8.150 nan 0.000 0.515 180 M N -0.367 119.263 119.600 0.049 0.000 2.530 180 M HA 0.605 5.085 4.480 -0.000 0.000 0.307 180 M C -1.006 175.315 176.300 0.036 0.000 1.161 180 M CA -0.399 54.927 55.300 0.043 0.000 0.903 180 M CB 2.660 35.290 32.600 0.051 0.000 1.711 180 M HN 0.256 nan 8.290 nan 0.000 0.451 181 I N 1.067 121.659 120.570 0.037 0.000 2.569 181 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 181 I C -1.407 174.750 176.117 0.065 0.000 1.088 181 I CA -0.436 60.888 61.300 0.041 0.000 1.047 181 I CB 1.309 39.326 38.000 0.029 0.000 1.237 181 I HN 0.763 nan 8.210 nan 0.000 0.421 182 c N 6.173 124.800 118.600 0.045 0.000 2.370 182 c HA 0.979 5.549 4.570 -0.000 0.000 0.354 182 c C 0.372 174.490 174.090 0.048 0.000 1.218 182 c CA -0.202 56.164 56.329 0.062 0.000 2.154 182 c CB 0.523 43.062 42.510 0.048 0.000 2.391 182 c HN 0.850 nan 8.230 nan 0.000 0.540 183 A N 1.599 124.473 122.820 0.090 0.000 2.594 183 A HA 0.939 5.259 4.320 -0.000 0.000 0.295 183 A C -0.103 177.514 177.584 0.056 0.000 1.071 183 A CA 0.417 52.457 52.037 0.005 0.000 0.685 183 A CB 0.941 19.823 19.000 -0.196 0.000 1.285 183 A HN 2.479 nan 8.150 nan 0.000 0.405 184 G N -0.048 108.754 108.800 0.003 0.000 2.443 184 G HA2 0.506 4.466 3.960 -0.000 0.000 0.209 184 G HA3 0.506 4.466 3.960 -0.000 0.000 0.209 184 G C 0.803 175.682 174.900 -0.034 0.000 1.176 184 G CA 1.495 46.597 45.100 0.005 0.000 1.074 184 G HN 2.692 nan 8.290 nan 0.000 0.577 185 A N -1.999 120.789 122.820 -0.053 0.000 2.872 185 A HA 0.144 4.464 4.320 -0.000 0.000 0.273 185 A C 1.560 179.129 177.584 -0.025 0.000 1.442 185 A CA 2.551 54.538 52.037 -0.083 0.000 0.801 185 A CB -2.129 16.749 19.000 -0.203 0.000 1.031 185 A HN 2.638 nan 8.150 nan 0.000 0.582 186 S N -2.272 113.423 115.700 -0.009 0.000 2.663 186 S HA 0.511 4.981 4.470 -0.000 0.000 0.243 186 S C 1.694 176.299 174.600 0.007 0.000 1.009 186 S CA 1.031 59.233 58.200 0.003 0.000 0.988 186 S CB 0.386 63.588 63.200 0.003 0.000 0.896 186 S HN 2.463 nan 8.310 nan 0.000 0.502 187 G N 0.469 109.273 108.800 0.007 0.000 2.179 187 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 187 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 187 G C 0.042 174.949 174.900 0.011 0.000 0.990 187 G CA 0.066 45.172 45.100 0.010 0.000 0.646 187 G HN 1.611 nan 8.290 nan 0.000 0.517 188 V N -2.994 116.927 119.914 0.012 0.000 3.141 188 V HA 0.993 5.113 4.120 -0.000 0.000 0.312 188 V C -0.203 175.904 176.094 0.022 0.000 1.157 188 V CA -0.196 62.113 62.300 0.016 0.000 1.041 188 V CB 1.890 33.723 31.823 0.016 0.000 1.071 188 V HN 1.576 nan 8.190 nan 0.000 0.441 189 S N 0.301 116.018 115.700 0.027 0.000 2.560 189 S HA 0.569 5.039 4.470 -0.000 0.000 0.283 189 S C -0.509 174.111 174.600 0.033 0.000 1.141 189 S CA -0.239 57.981 58.200 0.034 0.000 0.902 189 S CB 1.799 65.015 63.200 0.027 0.000 1.104 189 S HN 1.264 nan 8.310 nan 0.000 0.454 190 S N 1.858 117.581 115.700 0.039 0.000 2.608 190 S HA 0.653 5.123 4.470 -0.000 0.000 0.261 190 S C -0.024 174.573 174.600 -0.005 0.000 1.314 190 S CA -0.277 57.935 58.200 0.020 0.000 0.992 190 S CB 0.971 64.167 63.200 -0.005 0.000 0.935 190 S HN 0.875 nan 8.310 nan 0.000 0.564 191 c N 0.756 119.351 118.600 -0.008 0.000 3.316 191 c HA 0.541 5.111 4.570 -0.000 0.000 0.360 191 c C -1.059 173.028 174.090 -0.006 0.000 1.560 191 c CA -0.833 55.494 56.329 -0.003 0.000 1.229 191 c CB 0.795 43.309 42.510 0.007 0.000 1.823 191 c HN 0.837 nan 8.230 nan 0.000 0.440 192 M N 2.052 121.652 119.600 0.001 0.000 2.260 192 M HA 0.378 4.857 4.480 -0.000 0.000 0.348 192 M C 1.279 177.578 176.300 -0.001 0.000 1.342 192 M CA 2.078 57.378 55.300 -0.000 0.000 1.040 192 M CB -0.186 32.417 32.600 0.004 0.000 1.810 192 M HN 1.148 nan 8.290 nan 0.000 0.453 193 G N 1.683 110.482 108.800 -0.003 0.000 2.232 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 193 G C 0.793 175.692 174.900 -0.001 0.000 0.996 193 G CA 0.159 45.258 45.100 -0.001 0.000 0.626 193 G HN 0.647 nan 8.290 nan 0.000 0.509 194 D N 0.977 121.375 120.400 -0.004 0.000 2.305 194 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 194 D C 1.426 177.725 176.300 -0.002 0.000 0.974 194 D CA 0.768 54.768 54.000 0.000 0.000 0.871 194 D CB 0.013 40.814 40.800 0.002 0.000 0.947 194 D HN 0.352 nan 8.370 nan 0.000 0.516 195 S N -0.496 115.196 115.700 -0.013 0.000 2.599 195 S HA 0.216 4.686 4.470 -0.000 0.000 0.303 195 S C 1.551 176.153 174.600 0.004 0.000 1.267 195 S CA 0.960 59.151 58.200 -0.015 0.000 1.055 195 S CB 0.706 63.898 63.200 -0.012 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.385 111.192 108.800 0.013 0.000 2.284 196 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.247 196 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.247 196 G C 0.495 175.419 174.900 0.040 0.000 1.012 196 G CA 0.117 45.234 45.100 0.029 0.000 0.618 196 G HN 1.149 nan 8.290 nan 0.000 0.521 197 G N 1.069 109.893 108.800 0.039 0.000 2.653 197 G HA2 0.560 4.520 3.960 -0.000 0.000 0.265 197 G HA3 0.560 4.520 3.960 -0.000 0.000 0.265 197 G C -1.725 173.214 174.900 0.064 0.000 1.237 197 G CA 0.011 45.135 45.100 0.040 0.000 0.946 197 G HN 0.448 nan 8.290 nan 0.000 0.522 198 P HA 0.356 nan 4.420 nan 0.000 0.284 198 P C -1.176 176.136 177.300 0.021 0.000 1.258 198 P CA -0.579 62.541 63.100 0.033 0.000 0.824 198 P CB 1.981 33.678 31.700 -0.004 0.000 1.038 199 L N 3.773 124.989 121.223 -0.013 0.000 2.388 199 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 199 L C -0.846 175.992 176.870 -0.052 0.000 0.995 199 L CA -0.844 53.920 54.840 -0.127 0.000 0.864 199 L CB 1.020 42.849 42.059 -0.383 0.000 1.216 199 L HN 0.197 nan 8.230 nan 0.000 0.430 200 V N 1.402 121.314 119.914 -0.003 0.000 2.581 200 V HA 0.813 4.933 4.120 -0.000 0.000 0.303 200 V C -0.281 175.995 176.094 0.302 0.000 1.041 200 V CA -0.582 61.803 62.300 0.142 0.000 0.907 200 V CB 1.259 33.177 31.823 0.158 0.000 0.994 200 V HN 0.805 nan 8.190 nan 0.000 0.442 201 C N 3.304 122.778 119.300 0.291 0.000 2.563 201 C HA 0.565 5.025 4.460 -0.000 0.000 0.314 201 C C 0.066 175.054 174.990 -0.004 0.000 1.199 201 C CA -0.947 58.179 59.018 0.181 0.000 1.564 201 C CB 1.362 29.129 27.740 0.045 0.000 2.173 201 C HN 1.021 nan 8.230 nan 0.000 0.485 202 K N 1.862 122.036 120.400 -0.378 0.000 2.349 202 K HA 0.324 4.644 4.320 -0.000 0.000 0.288 202 K C -0.427 175.983 176.600 -0.317 0.000 1.058 202 K CA 0.151 56.039 56.287 -0.664 0.000 0.953 202 K CB 0.419 32.322 32.500 -0.995 0.000 0.997 202 K HN 0.526 nan 8.250 nan 0.000 0.477 203 K N 3.612 123.870 120.400 -0.237 0.000 2.545 203 K HA 0.185 4.505 4.320 -0.000 0.000 0.252 203 K C -0.842 175.680 176.600 -0.131 0.000 0.948 203 K CA -0.347 55.856 56.287 -0.140 0.000 0.827 203 K CB 0.625 33.077 32.500 -0.080 0.000 1.128 203 K HN 0.578 nan 8.250 nan 0.000 0.429 204 N N 3.403 122.032 118.700 -0.119 0.000 2.735 204 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 204 N C 0.432 175.875 175.510 -0.112 0.000 1.083 204 N CA 1.622 54.614 53.050 -0.096 0.000 0.703 204 N CB -1.079 37.369 38.487 -0.064 0.000 1.005 204 N HN 1.079 nan 8.380 nan 0.000 0.550 205 G N -2.383 106.316 108.800 -0.168 0.000 2.195 205 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.246 205 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.246 205 G C 0.070 174.841 174.900 -0.214 0.000 0.984 205 G CA 0.659 45.652 45.100 -0.179 0.000 0.633 205 G HN 1.196 nan 8.290 nan 0.000 0.525 206 A N -0.659 122.034 122.820 -0.211 0.000 2.374 206 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 206 A C -0.499 176.961 177.584 -0.206 0.000 1.094 206 A CA -0.689 51.256 52.037 -0.154 0.000 0.765 206 A CB 0.813 19.791 19.000 -0.037 0.000 1.268 206 A HN 0.627 nan 8.150 nan 0.000 0.438 207 W N 1.399 122.693 121.300 -0.009 0.000 2.356 207 W HA 0.446 5.106 4.660 -0.000 0.000 0.311 207 W C 0.940 177.453 176.519 -0.010 0.000 1.328 207 W CA 0.701 58.039 57.345 -0.012 0.000 1.251 207 W CB 1.308 30.762 29.460 -0.011 0.000 1.280 207 W HN 0.725 nan 8.180 nan 0.000 0.524 208 T N 3.424 118.103 114.554 0.208 0.000 2.863 208 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 208 T C -1.025 173.746 174.700 0.118 0.000 1.009 208 T CA -1.092 61.082 62.100 0.123 0.000 0.989 208 T CB 1.030 69.930 68.868 0.054 0.000 1.004 208 T HN 0.248 nan 8.240 nan 0.000 0.455 209 L N 5.797 127.072 121.223 0.087 0.000 2.515 209 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 209 L C 0.793 177.693 176.870 0.050 0.000 1.131 209 L CA 0.480 55.360 54.840 0.067 0.000 0.905 209 L CB 0.003 42.099 42.059 0.062 0.000 1.246 209 L HN 0.737 nan 8.230 nan 0.000 0.463 210 V N 4.145 124.079 119.914 0.033 0.000 2.949 210 V HA 0.415 4.535 4.120 -0.000 0.000 0.245 210 V C 1.085 177.182 176.094 0.006 0.000 1.086 210 V CA 0.891 63.198 62.300 0.011 0.000 1.097 210 V CB 0.034 31.850 31.823 -0.012 0.000 0.762 210 V HN 0.844 nan 8.190 nan 0.000 0.470 211 G N -0.777 108.022 108.800 -0.003 0.000 2.690 211 G HA2 0.696 4.655 3.960 -0.000 0.000 0.291 211 G HA3 0.696 4.655 3.960 -0.000 0.000 0.291 211 G C -1.694 173.281 174.900 0.125 0.000 1.403 211 G CA -0.553 44.578 45.100 0.052 0.000 0.864 211 G HN 0.027 nan 8.290 nan 0.000 0.480 212 I N 0.933 121.620 120.570 0.194 0.000 2.436 212 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 212 I C 0.128 176.362 176.117 0.195 0.000 1.010 212 I CA -1.012 60.389 61.300 0.169 0.000 1.098 212 I CB 2.255 40.314 38.000 0.099 0.000 1.266 212 I HN 0.156 nan 8.210 nan 0.000 0.434 213 V N 5.579 125.602 119.914 0.182 0.000 2.506 213 V HA -0.085 4.035 4.120 -0.000 0.000 0.296 213 V C 0.897 176.899 176.094 -0.153 0.000 1.004 213 V CA 0.806 63.059 62.300 -0.079 0.000 1.150 213 V CB 0.393 32.207 31.823 -0.015 0.000 0.911 213 V HN 0.970 nan 8.190 nan 0.000 0.476 214 S N 5.292 120.803 115.700 -0.315 0.000 2.998 214 S HA 0.366 4.836 4.470 -0.000 0.000 0.208 214 S C 0.072 174.656 174.600 -0.027 0.000 0.876 214 S CA 0.074 58.202 58.200 -0.120 0.000 0.836 214 S CB 0.517 63.687 63.200 -0.050 0.000 0.817 214 S HN 0.883 nan 8.310 nan 0.000 0.631 215 W N -0.379 120.719 121.300 -0.336 0.000 2.961 215 W HA 0.647 5.307 4.660 -0.000 0.000 0.368 215 W C -0.226 176.071 176.519 -0.370 0.000 1.213 215 W CA -0.438 56.721 57.345 -0.310 0.000 1.173 215 W CB 0.269 29.552 29.460 -0.294 0.000 1.487 215 W HN 0.596 nan 8.180 nan 0.000 0.585 216 G N 0.553 109.341 108.800 -0.021 0.000 2.364 216 G HA2 0.393 4.353 3.960 -0.000 0.000 0.286 216 G HA3 0.393 4.353 3.960 -0.000 0.000 0.286 216 G C -1.002 173.997 174.900 0.165 0.000 1.241 216 G CA -0.137 44.865 45.100 -0.163 0.000 0.887 216 G HN 1.074 nan 8.290 nan 0.000 0.484 217 S N -0.187 115.729 115.700 0.359 0.000 2.549 217 S HA 0.339 4.808 4.470 -0.000 0.000 0.286 217 S C 1.711 176.434 174.600 0.205 0.000 1.314 217 S CA 0.922 59.362 58.200 0.400 0.000 1.062 217 S CB 1.326 64.715 63.200 0.315 0.000 0.865 217 S HN 2.021 nan 8.310 nan 0.000 0.498 218 S N 1.447 117.257 115.700 0.183 0.000 2.500 218 S HA -0.087 4.382 4.470 -0.000 0.000 0.239 218 S C 1.295 175.944 174.600 0.082 0.000 0.989 218 S CA 1.119 59.384 58.200 0.108 0.000 0.951 218 S CB -0.623 62.632 63.200 0.092 0.000 0.759 218 S HN 0.880 nan 8.310 nan 0.000 0.523 219 T N -0.373 114.236 114.554 0.091 0.000 3.044 219 T HA 0.217 4.567 4.350 -0.000 0.000 0.260 219 T C 0.367 175.102 174.700 0.058 0.000 1.019 219 T CA 0.353 62.492 62.100 0.064 0.000 0.921 219 T CB -1.103 67.800 68.868 0.058 0.000 1.053 219 T HN 0.596 nan 8.240 nan 0.000 0.533 220 c N 2.608 121.249 118.600 0.069 0.000 4.350 220 c HA -0.133 4.437 4.570 -0.000 0.000 0.302 220 c C 0.848 174.967 174.090 0.048 0.000 1.390 220 c CA 0.312 56.672 56.329 0.053 0.000 2.016 220 c CB -3.417 39.113 42.510 0.034 0.000 1.271 220 c HN 0.733 nan 8.230 nan 0.000 0.760 221 S N 0.961 116.697 115.700 0.060 0.000 2.515 221 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 221 S C 1.480 176.097 174.600 0.028 0.000 1.265 221 S CA 0.673 58.899 58.200 0.043 0.000 1.079 221 S CB 0.747 63.973 63.200 0.044 0.000 0.877 221 S HN 1.007 nan 8.310 nan 0.000 0.493 222 T N 2.165 116.731 114.554 0.020 0.000 3.163 222 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 222 T C 1.066 175.768 174.700 0.002 0.000 1.156 222 T CA 0.668 62.776 62.100 0.012 0.000 1.072 222 T CB -0.124 68.752 68.868 0.014 0.000 0.937 222 T HN 0.435 nan 8.240 nan 0.000 0.528 223 S N 0.522 116.223 115.700 0.002 0.000 2.578 223 S HA 0.249 4.719 4.470 -0.000 0.000 0.231 223 S C 0.190 174.766 174.600 -0.040 0.000 0.994 223 S CA -0.498 57.704 58.200 0.003 0.000 0.956 223 S CB 0.535 63.755 63.200 0.032 0.000 0.870 223 S HN 0.556 nan 8.310 nan 0.000 0.494 224 T N 4.351 118.847 114.554 -0.097 0.000 2.863 224 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 224 T C -2.910 171.654 174.700 -0.227 0.000 1.009 224 T CA -1.629 60.318 62.100 -0.254 0.000 0.989 224 T CB 2.072 70.878 68.868 -0.103 0.000 1.004 224 T HN -0.045 nan 8.240 nan 0.000 0.455 225 P HA 0.339 nan 4.420 nan 0.000 0.278 225 P C 0.003 177.351 177.300 0.079 0.000 1.238 225 P CA -0.276 62.751 63.100 -0.122 0.000 0.794 225 P CB 0.781 32.359 31.700 -0.203 0.000 0.955 226 G N 1.329 110.139 108.800 0.018 0.000 2.507 226 G HA2 0.463 4.423 3.960 -0.000 0.000 0.271 226 G HA3 0.463 4.423 3.960 -0.000 0.000 0.271 226 G C -0.749 173.939 174.900 -0.353 0.000 1.189 226 G CA -0.468 44.530 45.100 -0.171 0.000 0.859 226 G HN 0.357 nan 8.290 nan 0.000 0.542 227 V N 1.252 120.652 119.914 -0.856 0.000 2.417 227 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 227 V C -1.042 174.536 176.094 -0.861 0.000 1.024 227 V CA -0.668 61.072 62.300 -0.933 0.000 0.861 227 V CB 0.795 31.482 31.823 -1.894 0.000 0.985 227 V HN 0.613 nan 8.190 nan 0.000 0.436 228 Y N 1.666 121.785 120.300 -0.301 0.000 2.524 228 Y HA 0.751 5.300 4.550 -0.000 0.000 0.344 228 Y C 0.530 176.375 175.900 -0.092 0.000 1.012 228 Y CA -0.971 57.037 58.100 -0.154 0.000 1.068 228 Y CB 1.714 40.115 38.460 -0.099 0.000 1.249 228 Y HN 0.719 nan 8.280 nan 0.000 0.468 229 A N 2.331 125.209 122.820 0.097 0.000 2.440 229 A HA 0.362 4.682 4.320 -0.000 0.000 0.251 229 A C 0.167 177.802 177.584 0.084 0.000 1.089 229 A CA -0.563 51.517 52.037 0.072 0.000 0.779 229 A CB 0.059 19.093 19.000 0.056 0.000 1.022 229 A HN 0.810 nan 8.150 nan 0.000 0.492 230 R N 3.262 123.799 120.500 0.062 0.000 2.248 230 R HA 0.291 4.631 4.340 -0.000 0.000 0.337 230 R C 0.333 176.666 176.300 0.055 0.000 1.085 230 R CA -0.343 55.789 56.100 0.053 0.000 0.934 230 R CB 0.268 30.593 30.300 0.043 0.000 1.034 230 R HN 0.552 nan 8.270 nan 0.000 0.465 231 V N 3.237 123.186 119.914 0.059 0.000 2.594 231 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 231 V C 2.204 178.339 176.094 0.067 0.000 1.069 231 V CA 2.086 64.428 62.300 0.070 0.000 1.082 231 V CB -0.372 31.492 31.823 0.069 0.000 0.680 231 V HN 0.817 nan 8.190 nan 0.000 0.469 232 T N -0.372 114.213 114.554 0.051 0.000 2.962 232 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 232 T C 1.662 176.393 174.700 0.051 0.000 1.088 232 T CA 1.385 63.512 62.100 0.046 0.000 1.127 232 T CB -0.123 68.765 68.868 0.033 0.000 0.883 232 T HN 0.564 nan 8.240 nan 0.000 0.493 233 A N -0.256 122.595 122.820 0.051 0.000 2.220 233 A HA 0.423 4.743 4.320 -0.000 0.000 0.211 233 A C 1.746 179.368 177.584 0.063 0.000 1.176 233 A CA 0.221 52.287 52.037 0.049 0.000 0.834 233 A CB 0.028 19.050 19.000 0.036 0.000 0.868 233 A HN 0.542 nan 8.150 nan 0.000 0.488 234 L N -1.731 119.544 121.223 0.087 0.000 2.781 234 L HA 0.164 4.504 4.340 -0.000 0.000 0.245 234 L C 1.950 178.950 176.870 0.216 0.000 1.118 234 L CA 0.093 55.016 54.840 0.138 0.000 0.918 234 L CB 0.291 42.418 42.059 0.113 0.000 1.246 234 L HN 0.157 nan 8.230 nan 0.000 0.526 235 V N 1.111 121.112 119.914 0.146 0.000 2.490 235 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 235 V C 2.142 178.304 176.094 0.114 0.000 1.061 235 V CA 1.992 64.366 62.300 0.124 0.000 1.064 235 V CB -0.222 31.647 31.823 0.078 0.000 0.670 235 V HN 0.515 nan 8.190 nan 0.000 0.461 236 N N -0.776 117.996 118.700 0.120 0.000 2.166 236 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 236 N C 1.322 176.912 175.510 0.134 0.000 1.019 236 N CA 1.856 54.967 53.050 0.101 0.000 0.856 236 N CB -0.522 38.020 38.487 0.090 0.000 0.993 236 N HN 0.827 nan 8.380 nan 0.000 0.426 237 W N 1.565 122.871 121.300 0.011 0.000 2.381 237 W HA -0.057 4.603 4.660 0.000 0.000 0.301 237 W C 1.815 178.340 176.519 0.010 0.000 1.205 237 W CA 0.748 58.099 57.345 0.010 0.000 1.285 237 W CB -0.392 29.075 29.460 0.011 0.000 1.133 237 W HN -0.234 nan 8.180 nan 0.000 0.521 238 V N 1.055 120.979 119.914 0.015 0.000 2.287 238 V HA -0.372 3.748 4.120 -0.000 0.000 0.248 238 V C 2.358 178.305 176.094 -0.246 0.000 1.053 238 V CA 2.466 64.627 62.300 -0.231 0.000 1.027 238 V CB -1.226 30.602 31.823 0.007 0.000 0.646 238 V HN 0.163 nan 8.190 nan 0.000 0.447 239 Q N -0.660 119.073 119.800 -0.112 0.000 2.124 239 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 239 Q C 2.225 178.151 176.000 -0.124 0.000 0.977 239 Q CA 1.811 57.559 55.803 -0.090 0.000 0.850 239 Q CB -0.349 28.369 28.738 -0.033 0.000 0.901 239 Q HN 0.633 nan 8.270 nan 0.000 0.429 240 Q N -1.136 118.576 119.800 -0.148 0.000 2.079 240 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 240 Q C 1.833 177.698 176.000 -0.226 0.000 0.974 240 Q CA 1.945 57.662 55.803 -0.144 0.000 0.840 240 Q CB -0.200 28.480 28.738 -0.098 0.000 0.898 240 Q HN 0.398 nan 8.270 nan 0.000 0.430 241 T N 0.313 114.617 114.554 -0.417 0.000 2.777 241 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 241 T C 1.426 175.964 174.700 -0.270 0.000 1.040 241 T CA 0.922 62.757 62.100 -0.441 0.000 1.141 241 T CB -0.170 68.201 68.868 -0.827 0.000 0.868 241 T HN 0.094 nan 8.240 nan 0.000 0.444 242 L N 1.035 122.117 121.223 -0.236 0.000 2.141 242 L HA 0.147 4.487 4.340 -0.000 0.000 0.209 242 L C 2.688 179.495 176.870 -0.104 0.000 1.094 242 L CA 1.163 55.915 54.840 -0.147 0.000 0.763 242 L CB -1.015 40.973 42.059 -0.118 0.000 0.908 242 L HN 0.247 nan 8.230 nan 0.000 0.437 243 A N -1.129 121.629 122.820 -0.103 0.000 1.968 243 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 243 A C 2.380 179.926 177.584 -0.063 0.000 1.169 243 A CA 1.289 53.284 52.037 -0.071 0.000 0.638 243 A CB -0.584 18.380 19.000 -0.061 0.000 0.812 243 A HN 0.339 nan 8.150 nan 0.000 0.446 244 A N -0.596 122.177 122.820 -0.078 0.000 2.072 244 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 244 A C 1.004 178.556 177.584 -0.053 0.000 1.156 244 A CA 0.383 52.384 52.037 -0.059 0.000 0.701 244 A CB -0.119 18.845 19.000 -0.060 0.000 0.816 244 A HN 0.584 nan 8.150 nan 0.000 0.458 245 N N 0.000 118.661 118.700 -0.065 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667