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 6cha_1_G DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.586 177.584 0.004 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 0.786 119.489 118.700 0.005 0.000 2.235 150 N HA 0.126 4.865 4.740 -0.001 0.000 0.209 150 N C 0.206 175.719 175.510 0.004 0.000 1.122 150 N CA 0.990 54.043 53.050 0.005 0.000 0.845 150 N CB 0.679 39.170 38.487 0.007 0.000 1.004 150 N HN 0.871 nan 8.380 nan 0.000 0.499 151 T N -0.218 114.338 114.554 0.003 0.000 2.771 151 T HA 0.524 4.874 4.350 -0.001 0.000 0.291 151 T C -2.407 172.293 174.700 0.001 0.000 0.954 151 T CA -1.373 60.728 62.100 0.002 0.000 1.045 151 T CB 1.623 70.493 68.868 0.002 0.000 0.917 151 T HN -0.102 nan 8.240 nan 0.000 0.484 152 P HA 0.439 nan 4.420 nan 0.000 0.281 152 P C 0.196 177.495 177.300 -0.002 0.000 1.249 152 P CA -0.558 62.541 63.100 -0.001 0.000 0.810 152 P CB 1.099 32.797 31.700 -0.003 0.000 1.008 153 D N 0.268 120.666 120.400 -0.003 0.000 2.262 153 D HA 0.022 4.662 4.640 -0.001 0.000 0.212 153 D C 0.392 176.689 176.300 -0.006 0.000 0.964 153 D CA 0.737 54.734 54.000 -0.004 0.000 0.875 153 D CB 0.576 41.374 40.800 -0.003 0.000 0.996 153 D HN 0.326 nan 8.370 nan 0.000 0.497 154 R N 0.834 121.330 120.500 -0.007 0.000 2.457 154 R HA 0.299 4.638 4.340 -0.001 0.000 0.284 154 R C -0.291 176.002 176.300 -0.013 0.000 1.024 154 R CA -0.889 55.205 56.100 -0.010 0.000 1.025 154 R CB 1.440 31.734 30.300 -0.010 0.000 1.063 154 R HN -0.045 nan 8.270 nan 0.000 0.493 155 L N 2.796 124.008 121.223 -0.017 0.000 2.540 155 L HA -0.063 4.277 4.340 -0.001 0.000 0.276 155 L C -0.425 176.430 176.870 -0.024 0.000 1.212 155 L CA 1.048 55.874 54.840 -0.023 0.000 0.893 155 L CB 0.380 42.421 42.059 -0.030 0.000 1.138 155 L HN 0.433 nan 8.230 nan 0.000 0.491 156 Q N 4.951 124.737 119.800 -0.022 0.000 2.226 156 Q HA 0.422 4.761 4.340 -0.001 0.000 0.256 156 Q C -0.997 174.984 176.000 -0.032 0.000 0.962 156 Q CA -0.501 55.290 55.803 -0.021 0.000 0.887 156 Q CB 1.884 30.616 28.738 -0.011 0.000 1.282 156 Q HN 0.761 nan 8.270 nan 0.000 0.449 157 Q N -0.692 119.088 119.800 -0.035 0.000 2.331 157 Q HA 0.847 5.187 4.340 -0.001 0.000 0.272 157 Q C -1.836 174.145 176.000 -0.031 0.000 1.062 157 Q CA -1.030 54.744 55.803 -0.048 0.000 0.806 157 Q CB 2.214 30.906 28.738 -0.076 0.000 1.312 157 Q HN 0.554 nan 8.270 nan 0.000 0.431 158 A N 1.723 124.527 122.820 -0.027 0.000 2.486 158 A HA 0.724 5.043 4.320 -0.001 0.000 0.300 158 A C -1.006 176.572 177.584 -0.010 0.000 1.048 158 A CA -0.705 51.326 52.037 -0.011 0.000 0.696 158 A CB 2.300 21.301 19.000 0.002 0.000 1.278 158 A HN 0.651 nan 8.150 nan 0.000 0.405 159 S N 0.665 116.367 115.700 0.002 0.000 2.585 159 S HA 0.810 5.279 4.470 -0.001 0.000 0.277 159 S C -0.330 174.273 174.600 0.005 0.000 1.241 159 S CA -0.414 57.795 58.200 0.015 0.000 1.041 159 S CB 0.695 63.913 63.200 0.031 0.000 0.987 159 S HN 1.166 nan 8.310 nan 0.000 0.512 160 L N -0.174 121.047 121.223 -0.004 0.000 2.710 160 L HA 0.763 5.102 4.340 -0.001 0.000 0.260 160 L C -3.153 173.702 176.870 -0.026 0.000 0.993 160 L CA -2.073 52.758 54.840 -0.015 0.000 0.877 160 L CB 0.981 43.025 42.059 -0.024 0.000 1.461 160 L HN 0.319 nan 8.230 nan 0.000 0.413 161 P HA 0.515 nan 4.420 nan 0.000 0.282 161 P C -0.758 176.519 177.300 -0.038 0.000 1.249 161 P CA -0.383 62.705 63.100 -0.021 0.000 0.806 161 P CB 1.209 32.904 31.700 -0.008 0.000 0.984 162 L N 1.499 122.697 121.223 -0.040 0.000 2.453 162 L HA 0.291 4.630 4.340 -0.001 0.000 0.261 162 L C 0.178 177.039 176.870 -0.015 0.000 1.179 162 L CA -0.631 54.180 54.840 -0.048 0.000 0.813 162 L CB 0.147 42.179 42.059 -0.045 0.000 1.110 162 L HN 0.185 nan 8.230 nan 0.000 0.466 163 L N 0.314 121.536 121.223 -0.001 0.000 2.319 163 L HA 0.401 4.741 4.340 -0.001 0.000 0.267 163 L C 0.064 176.957 176.870 0.038 0.000 1.011 163 L CA -0.183 54.674 54.840 0.028 0.000 0.818 163 L CB 1.960 44.049 42.059 0.049 0.000 1.316 163 L HN 0.625 nan 8.230 nan 0.000 0.432 164 S N -0.493 115.238 115.700 0.051 0.000 2.545 164 S HA 0.229 4.699 4.470 -0.001 0.000 0.275 164 S C 0.704 175.345 174.600 0.069 0.000 1.299 164 S CA -0.462 57.768 58.200 0.049 0.000 1.048 164 S CB 0.191 63.419 63.200 0.047 0.000 0.938 164 S HN 0.640 nan 8.310 nan 0.000 0.496 165 N N 1.340 120.078 118.700 0.063 0.000 2.417 165 N HA -0.145 4.594 4.740 -0.001 0.000 0.187 165 N C 1.605 177.170 175.510 0.092 0.000 1.027 165 N CA 1.517 54.614 53.050 0.079 0.000 0.891 165 N CB -0.169 38.358 38.487 0.068 0.000 0.956 165 N HN 0.919 nan 8.380 nan 0.000 0.442 166 T N -3.137 111.463 114.554 0.078 0.000 3.065 166 T HA 0.111 4.461 4.350 -0.001 0.000 0.252 166 T C 1.286 176.038 174.700 0.086 0.000 1.099 166 T CA 0.280 62.425 62.100 0.075 0.000 1.063 166 T CB 0.018 68.917 68.868 0.053 0.000 0.948 166 T HN 0.122 nan 8.240 nan 0.000 0.506 167 N N -0.474 118.287 118.700 0.102 0.000 2.376 167 N HA -0.008 4.732 4.740 -0.001 0.000 0.177 167 N C 1.878 177.530 175.510 0.237 0.000 1.024 167 N CA 0.676 53.804 53.050 0.131 0.000 0.893 167 N CB -0.099 38.465 38.487 0.129 0.000 0.980 167 N HN 0.417 nan 8.380 nan 0.000 0.439 168 c N 1.662 120.402 118.600 0.234 0.000 2.457 168 c HA 0.072 4.641 4.570 -0.001 0.000 0.278 168 c C 2.245 176.546 174.090 0.350 0.000 1.309 168 c CA 0.622 57.142 56.329 0.319 0.000 1.735 168 c CB -0.693 41.952 42.510 0.226 0.000 1.992 168 c HN 0.323 nan 8.230 nan 0.000 0.493 169 K N 0.480 121.020 120.400 0.233 0.000 2.362 169 K HA -0.135 4.185 4.320 -0.001 0.000 0.200 169 K C 1.930 178.615 176.600 0.142 0.000 1.046 169 K CA 0.958 57.366 56.287 0.202 0.000 0.952 169 K CB -0.122 32.461 32.500 0.138 0.000 0.753 169 K HN 0.501 nan 8.250 nan 0.000 0.466 170 K N 0.264 120.714 120.400 0.085 0.000 1.991 170 K HA -0.160 4.159 4.320 -0.001 0.000 0.212 170 K C 1.977 178.486 176.600 -0.152 0.000 1.049 170 K CA 1.771 58.009 56.287 -0.082 0.000 0.932 170 K CB -0.183 32.192 32.500 -0.208 0.000 0.717 170 K HN 0.105 nan 8.250 nan 0.000 0.441 171 Y N -2.165 118.091 120.300 -0.072 0.000 2.220 171 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 171 Y C 1.417 177.123 175.900 -0.323 0.000 1.129 171 Y CA 1.139 59.077 58.100 -0.269 0.000 1.161 171 Y CB -0.041 38.172 38.460 -0.412 0.000 0.997 171 Y HN 0.184 nan 8.280 nan 0.000 0.522 172 W N -0.873 120.571 121.300 0.239 0.000 2.870 172 W HA 0.419 5.078 4.660 -0.001 0.000 0.358 172 W C 1.588 178.204 176.519 0.163 0.000 1.043 172 W CA 0.322 57.797 57.345 0.217 0.000 1.692 172 W CB 0.143 29.770 29.460 0.278 0.000 1.100 172 W HN 0.208 nan 8.180 nan 0.000 0.557 173 G N 1.190 110.171 108.800 0.302 0.000 2.685 173 G HA2 -0.481 3.478 3.960 -0.001 0.000 0.329 173 G HA3 -0.481 3.478 3.960 -0.001 0.000 0.329 173 G C 1.051 176.072 174.900 0.203 0.000 1.271 173 G CA 1.537 46.755 45.100 0.198 0.000 1.003 173 G HN 0.102 nan 8.290 nan 0.000 0.549 174 T N 1.363 116.012 114.554 0.158 0.000 3.113 174 T HA 0.087 4.437 4.350 -0.001 0.000 0.263 174 T C 2.087 176.862 174.700 0.126 0.000 1.143 174 T CA 1.745 63.917 62.100 0.121 0.000 1.090 174 T CB -0.260 68.656 68.868 0.079 0.000 0.922 174 T HN 0.483 nan 8.240 nan 0.000 0.521 175 K N 0.525 121.033 120.400 0.181 0.000 2.459 175 K HA 0.126 4.445 4.320 -0.001 0.000 0.193 175 K C -0.004 176.728 176.600 0.221 0.000 1.030 175 K CA 0.286 56.653 56.287 0.134 0.000 1.026 175 K CB 0.351 32.922 32.500 0.118 0.000 0.809 175 K HN 0.246 nan 8.250 nan 0.000 0.504 176 I N 3.362 124.075 120.570 0.238 0.000 2.291 176 I HA 0.074 4.243 4.170 -0.001 0.000 0.292 176 I C 0.271 176.467 176.117 0.132 0.000 1.064 176 I CA -0.247 61.174 61.300 0.202 0.000 1.269 176 I CB 0.175 38.290 38.000 0.192 0.000 1.418 176 I HN -0.021 nan 8.210 nan 0.000 0.485 177 K N 4.924 125.395 120.400 0.117 0.000 2.393 177 K HA 0.410 4.730 4.320 -0.001 0.000 0.241 177 K C 0.599 177.237 176.600 0.062 0.000 1.055 177 K CA -0.766 55.567 56.287 0.076 0.000 0.951 177 K CB 0.695 33.229 32.500 0.056 0.000 1.285 177 K HN 0.210 nan 8.250 nan 0.000 0.500 178 D N 1.123 121.551 120.400 0.046 0.000 2.160 178 D HA -0.211 4.429 4.640 -0.001 0.000 0.189 178 D C 1.085 177.407 176.300 0.036 0.000 1.003 178 D CA 2.140 56.163 54.000 0.037 0.000 0.846 178 D CB -0.425 40.392 40.800 0.027 0.000 0.949 178 D HN 0.632 nan 8.370 nan 0.000 0.446 179 A N 0.039 122.879 122.820 0.033 0.000 2.503 179 A HA 0.274 4.593 4.320 -0.001 0.000 0.263 179 A C 0.524 178.130 177.584 0.037 0.000 1.360 179 A CA -0.030 52.026 52.037 0.032 0.000 0.969 179 A CB -0.623 18.388 19.000 0.018 0.000 1.000 179 A HN 0.130 nan 8.150 nan 0.000 0.530 180 M N -0.214 119.410 119.600 0.039 0.000 2.464 180 M HA 0.574 5.054 4.480 -0.001 0.000 0.308 180 M C -0.951 175.359 176.300 0.017 0.000 1.127 180 M CA -0.286 55.027 55.300 0.021 0.000 0.913 180 M CB 2.560 35.176 32.600 0.027 0.000 1.689 180 M HN 0.262 nan 8.290 nan 0.000 0.445 181 I N 1.413 121.992 120.570 0.015 0.000 2.582 181 I HA 0.554 4.724 4.170 -0.001 0.000 0.292 181 I C -1.399 174.755 176.117 0.063 0.000 1.066 181 I CA -0.443 60.877 61.300 0.034 0.000 1.053 181 I CB 1.374 39.391 38.000 0.029 0.000 1.241 181 I HN 0.771 nan 8.210 nan 0.000 0.421 182 c N 5.888 124.517 118.600 0.047 0.000 2.470 182 c HA 1.008 5.578 4.570 -0.001 0.000 0.341 182 c C 0.201 174.326 174.090 0.057 0.000 1.190 182 c CA -0.267 56.110 56.329 0.080 0.000 1.904 182 c CB 0.911 43.457 42.510 0.060 0.000 2.354 182 c HN 0.866 nan 8.230 nan 0.000 0.509 183 A N 1.015 123.900 122.820 0.108 0.000 2.612 183 A HA 0.936 5.255 4.320 -0.001 0.000 0.293 183 A C -0.110 177.504 177.584 0.049 0.000 1.075 183 A CA 0.439 52.473 52.037 -0.005 0.000 0.680 183 A CB 0.845 19.702 19.000 -0.239 0.000 1.279 183 A HN 2.576 nan 8.150 nan 0.000 0.411 184 G N -0.107 108.689 108.800 -0.006 0.000 2.516 184 G HA2 0.484 4.444 3.960 -0.001 0.000 0.220 184 G HA3 0.484 4.444 3.960 -0.001 0.000 0.220 184 G C 0.854 175.726 174.900 -0.047 0.000 1.165 184 G CA 1.701 46.799 45.100 -0.003 0.000 1.013 184 G HN 2.692 nan 8.290 nan 0.000 0.590 185 A N -2.053 120.722 122.820 -0.076 0.000 2.847 185 A HA 0.117 4.437 4.320 -0.001 0.000 0.263 185 A C 1.521 179.075 177.584 -0.050 0.000 1.391 185 A CA 2.736 54.693 52.037 -0.133 0.000 0.866 185 A CB -2.169 16.651 19.000 -0.300 0.000 1.057 185 A HN 2.645 nan 8.150 nan 0.000 0.673 186 S N -2.662 113.024 115.700 -0.023 0.000 2.843 186 S HA 0.541 5.011 4.470 -0.001 0.000 0.249 186 S C 1.445 176.047 174.600 0.003 0.000 1.047 186 S CA 0.958 59.156 58.200 -0.003 0.000 1.042 186 S CB 0.299 63.498 63.200 -0.002 0.000 0.936 186 S HN 2.417 nan 8.310 nan 0.000 0.531 187 G N 0.311 109.113 108.800 0.003 0.000 2.205 187 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.180 187 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.180 187 G C -0.052 174.854 174.900 0.009 0.000 1.004 187 G CA 0.017 45.121 45.100 0.007 0.000 0.670 187 G HN 1.631 nan 8.290 nan 0.000 0.496 188 V N -2.089 117.831 119.914 0.011 0.000 3.141 188 V HA 1.002 5.122 4.120 -0.001 0.000 0.312 188 V C -0.295 175.813 176.094 0.024 0.000 1.157 188 V CA 0.011 62.321 62.300 0.017 0.000 1.041 188 V CB 1.859 33.691 31.823 0.016 0.000 1.071 188 V HN 1.825 nan 8.190 nan 0.000 0.441 189 S N 0.893 116.612 115.700 0.032 0.000 2.547 189 S HA 0.652 5.122 4.470 -0.001 0.000 0.270 189 S C -0.491 174.137 174.600 0.046 0.000 1.150 189 S CA -0.189 58.037 58.200 0.043 0.000 0.850 189 S CB 1.804 65.025 63.200 0.036 0.000 1.118 189 S HN 1.342 nan 8.310 nan 0.000 0.461 190 S N 1.235 116.966 115.700 0.052 0.000 2.624 190 S HA 0.678 5.147 4.470 -0.001 0.000 0.263 190 S C -0.149 174.456 174.600 0.008 0.000 1.287 190 S CA -0.345 57.875 58.200 0.034 0.000 0.990 190 S CB 0.890 64.100 63.200 0.017 0.000 0.950 190 S HN 0.907 nan 8.310 nan 0.000 0.561 191 c N 1.058 119.661 118.600 0.005 0.000 3.285 191 c HA 0.598 5.167 4.570 -0.001 0.000 0.320 191 c C -0.804 173.289 174.090 0.004 0.000 1.411 191 c CA -0.969 55.365 56.329 0.009 0.000 1.429 191 c CB 0.794 43.313 42.510 0.016 0.000 1.812 191 c HN 0.882 nan 8.230 nan 0.000 0.454 192 M N 2.242 121.849 119.600 0.011 0.000 2.226 192 M HA 0.305 4.785 4.480 -0.001 0.000 0.352 192 M C 1.372 177.674 176.300 0.004 0.000 1.226 192 M CA 2.232 57.537 55.300 0.008 0.000 0.943 192 M CB -0.438 32.169 32.600 0.011 0.000 1.805 192 M HN 1.175 nan 8.290 nan 0.000 0.465 193 G N 1.134 109.935 108.800 0.001 0.000 2.254 193 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.225 193 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.225 193 G C 0.830 175.730 174.900 0.000 0.000 1.003 193 G CA 0.187 45.288 45.100 0.001 0.000 0.622 193 G HN 0.651 nan 8.290 nan 0.000 0.507 194 D N 1.065 121.464 120.400 -0.002 0.000 2.234 194 D HA 0.169 4.809 4.640 -0.001 0.000 0.205 194 D C 1.587 177.884 176.300 -0.004 0.000 0.962 194 D CA 0.948 54.949 54.000 0.000 0.000 0.855 194 D CB -0.171 40.629 40.800 0.001 0.000 0.951 194 D HN 0.362 nan 8.370 nan 0.000 0.500 195 S N -0.671 115.020 115.700 -0.016 0.000 2.711 195 S HA 0.140 4.609 4.470 -0.001 0.000 0.320 195 S C 1.539 176.138 174.600 -0.001 0.000 1.240 195 S CA 1.051 59.240 58.200 -0.018 0.000 1.034 195 S CB 0.337 63.531 63.200 -0.010 0.000 0.741 195 S HN 0.517 nan 8.310 nan 0.000 0.496 196 G N 2.342 111.143 108.800 0.002 0.000 2.212 196 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.266 196 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.266 196 G C 0.471 175.390 174.900 0.032 0.000 0.978 196 G CA 0.401 45.513 45.100 0.021 0.000 0.632 196 G HN 1.143 nan 8.290 nan 0.000 0.537 197 G N 0.105 108.925 108.800 0.033 0.000 2.525 197 G HA2 0.706 4.666 3.960 -0.001 0.000 0.287 197 G HA3 0.706 4.666 3.960 -0.001 0.000 0.287 197 G C -2.394 172.543 174.900 0.062 0.000 1.350 197 G CA -0.484 44.638 45.100 0.036 0.000 1.039 197 G HN 0.302 nan 8.290 nan 0.000 0.513 198 P HA 0.398 nan 4.420 nan 0.000 0.287 198 P C -1.134 176.192 177.300 0.044 0.000 1.270 198 P CA -0.629 62.498 63.100 0.045 0.000 0.844 198 P CB 1.906 33.607 31.700 0.002 0.000 1.068 199 L N 3.643 124.876 121.223 0.016 0.000 2.319 199 L HA 0.512 4.852 4.340 -0.001 0.000 0.281 199 L C -0.763 176.086 176.870 -0.035 0.000 1.005 199 L CA -0.761 54.016 54.840 -0.105 0.000 0.828 199 L CB 1.108 42.939 42.059 -0.380 0.000 1.227 199 L HN 0.227 nan 8.230 nan 0.000 0.415 200 V N 1.737 121.661 119.914 0.016 0.000 2.864 200 V HA 0.860 4.980 4.120 -0.001 0.000 0.314 200 V C -0.456 175.803 176.094 0.275 0.000 1.073 200 V CA -0.659 61.730 62.300 0.148 0.000 0.956 200 V CB 1.361 33.309 31.823 0.209 0.000 1.023 200 V HN 0.881 nan 8.190 nan 0.000 0.435 201 C N 2.288 121.737 119.300 0.248 0.000 2.898 201 C HA 0.657 5.116 4.460 -0.001 0.000 0.304 201 C C -0.187 174.764 174.990 -0.065 0.000 1.237 201 C CA -0.991 58.100 59.018 0.121 0.000 1.529 201 C CB 1.543 29.297 27.740 0.023 0.000 2.021 201 C HN 1.071 nan 8.230 nan 0.000 0.474 202 K N 1.961 122.116 120.400 -0.408 0.000 2.258 202 K HA 0.393 4.712 4.320 -0.001 0.000 0.284 202 K C -0.398 176.010 176.600 -0.319 0.000 1.051 202 K CA 0.016 55.912 56.287 -0.651 0.000 0.923 202 K CB 0.484 32.377 32.500 -1.013 0.000 1.046 202 K HN 0.765 nan 8.250 nan 0.000 0.474 203 K N 4.476 124.724 120.400 -0.254 0.000 2.668 203 K HA 0.145 4.465 4.320 -0.001 0.000 0.246 203 K C -1.121 175.404 176.600 -0.124 0.000 0.976 203 K CA -0.428 55.770 56.287 -0.149 0.000 0.902 203 K CB 0.569 33.014 32.500 -0.091 0.000 1.172 203 K HN 0.707 nan 8.250 nan 0.000 0.452 204 N N 2.824 121.452 118.700 -0.119 0.000 2.861 204 N HA -0.137 4.602 4.740 -0.001 0.000 0.247 204 N C 0.422 175.872 175.510 -0.100 0.000 1.117 204 N CA 1.395 54.392 53.050 -0.088 0.000 0.703 204 N CB -1.391 37.059 38.487 -0.061 0.000 1.052 204 N HN 1.139 nan 8.380 nan 0.000 0.555 205 G N -1.768 106.946 108.800 -0.145 0.000 2.155 205 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.257 205 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.257 205 G C 0.126 174.911 174.900 -0.191 0.000 0.983 205 G CA 0.921 45.925 45.100 -0.159 0.000 0.676 205 G HN 1.344 nan 8.290 nan 0.000 0.528 206 A N -1.057 121.635 122.820 -0.213 0.000 2.435 206 A HA 0.714 5.033 4.320 -0.001 0.000 0.304 206 A C -0.423 177.031 177.584 -0.216 0.000 1.064 206 A CA -0.789 51.148 52.037 -0.167 0.000 0.727 206 A CB 0.967 19.941 19.000 -0.043 0.000 1.284 206 A HN 0.648 nan 8.150 nan 0.000 0.415 207 W N 1.287 122.580 121.300 -0.010 0.000 2.238 207 W HA 0.500 5.159 4.660 -0.001 0.000 0.321 207 W C 0.248 176.760 176.519 -0.012 0.000 1.293 207 W CA 0.608 57.945 57.345 -0.013 0.000 1.204 207 W CB 1.320 30.772 29.460 -0.013 0.000 1.167 207 W HN 0.594 nan 8.180 nan 0.000 0.553 208 T N 3.679 118.355 114.554 0.203 0.000 2.907 208 T HA 0.313 4.663 4.350 -0.001 0.000 0.292 208 T C -1.081 173.685 174.700 0.111 0.000 1.043 208 T CA -0.901 61.268 62.100 0.115 0.000 1.003 208 T CB 1.445 70.341 68.868 0.047 0.000 1.084 208 T HN 0.141 nan 8.240 nan 0.000 0.483 209 L N 3.793 125.064 121.223 0.081 0.000 2.433 209 L HA 0.275 4.614 4.340 -0.001 0.000 0.284 209 L C 0.659 177.557 176.870 0.048 0.000 1.120 209 L CA 0.535 55.413 54.840 0.064 0.000 0.879 209 L CB -0.151 41.944 42.059 0.059 0.000 1.232 209 L HN 0.602 nan 8.230 nan 0.000 0.454 210 V N 3.998 123.931 119.914 0.032 0.000 3.263 210 V HA 0.431 4.550 4.120 -0.001 0.000 0.248 210 V C 1.013 177.115 176.094 0.013 0.000 1.145 210 V CA 0.779 63.086 62.300 0.013 0.000 1.107 210 V CB 0.341 32.158 31.823 -0.011 0.000 0.797 210 V HN 0.819 nan 8.190 nan 0.000 0.467 211 G N -0.546 108.257 108.800 0.005 0.000 2.619 211 G HA2 0.704 4.664 3.960 -0.001 0.000 0.296 211 G HA3 0.704 4.664 3.960 -0.001 0.000 0.296 211 G C -1.578 173.401 174.900 0.132 0.000 1.334 211 G CA -0.528 44.612 45.100 0.066 0.000 0.934 211 G HN 0.050 nan 8.290 nan 0.000 0.476 212 I N 1.240 121.919 120.570 0.182 0.000 2.410 212 I HA 0.211 4.381 4.170 -0.001 0.000 0.286 212 I C 0.056 176.254 176.117 0.134 0.000 1.009 212 I CA -0.912 60.473 61.300 0.143 0.000 1.111 212 I CB 2.166 40.218 38.000 0.086 0.000 1.262 212 I HN 0.127 nan 8.210 nan 0.000 0.443 213 V N 5.410 125.386 119.914 0.103 0.000 2.509 213 V HA -0.048 4.072 4.120 -0.001 0.000 0.297 213 V C 0.937 176.913 176.094 -0.197 0.000 1.014 213 V CA 0.766 62.964 62.300 -0.171 0.000 1.127 213 V CB 0.765 32.542 31.823 -0.076 0.000 0.925 213 V HN 0.967 nan 8.190 nan 0.000 0.480 214 S N 5.054 120.538 115.700 -0.361 0.000 3.039 214 S HA 0.320 4.790 4.470 -0.001 0.000 0.251 214 S C 0.010 174.575 174.600 -0.059 0.000 1.064 214 S CA 0.035 58.138 58.200 -0.161 0.000 0.822 214 S CB 0.527 63.646 63.200 -0.135 0.000 0.802 214 S HN 0.889 nan 8.310 nan 0.000 0.519 215 W N -0.793 120.312 121.300 -0.324 0.000 2.926 215 W HA 0.589 5.249 4.660 -0.000 0.000 0.361 215 W C -0.282 176.035 176.519 -0.338 0.000 1.195 215 W CA -0.536 56.639 57.345 -0.283 0.000 1.177 215 W CB 0.187 29.483 29.460 -0.273 0.000 1.453 215 W HN 0.448 nan 8.180 nan 0.000 0.571 216 G N 0.139 108.920 108.800 -0.031 0.000 2.364 216 G HA2 0.340 4.300 3.960 -0.001 0.000 0.286 216 G HA3 0.340 4.300 3.960 -0.001 0.000 0.286 216 G C -1.140 173.964 174.900 0.339 0.000 1.241 216 G CA -0.249 44.830 45.100 -0.035 0.000 0.887 216 G HN 0.826 nan 8.290 nan 0.000 0.484 217 S N 0.031 116.002 115.700 0.451 0.000 2.626 217 S HA 0.205 4.674 4.470 -0.001 0.000 0.303 217 S C 2.042 176.800 174.600 0.265 0.000 1.256 217 S CA 0.973 59.423 58.200 0.418 0.000 1.069 217 S CB 0.397 63.726 63.200 0.215 0.000 0.807 217 S HN 1.911 nan 8.310 nan 0.000 0.500 218 S N 3.629 119.487 115.700 0.264 0.000 2.440 218 S HA -0.098 4.372 4.470 -0.001 0.000 0.238 218 S C 1.298 175.959 174.600 0.101 0.000 1.010 218 S CA 1.531 59.825 58.200 0.156 0.000 0.972 218 S CB -0.459 62.825 63.200 0.141 0.000 0.774 218 S HN 0.750 nan 8.310 nan 0.000 0.501 219 T N 0.306 114.916 114.554 0.093 0.000 3.092 219 T HA 0.249 4.599 4.350 -0.001 0.000 0.258 219 T C 0.448 175.184 174.700 0.060 0.000 1.031 219 T CA 0.314 62.453 62.100 0.065 0.000 0.925 219 T CB -0.634 68.266 68.868 0.054 0.000 1.036 219 T HN 0.579 nan 8.240 nan 0.000 0.544 220 c N 2.362 121.006 118.600 0.073 0.000 4.397 220 c HA -0.151 4.418 4.570 -0.001 0.000 0.291 220 c C 1.114 175.233 174.090 0.047 0.000 1.408 220 c CA -0.013 56.350 56.329 0.057 0.000 1.971 220 c CB -3.141 39.392 42.510 0.039 0.000 1.258 220 c HN 0.685 nan 8.230 nan 0.000 0.795 221 S N 1.025 116.757 115.700 0.054 0.000 2.546 221 S HA 0.295 4.764 4.470 -0.001 0.000 0.290 221 S C 1.419 176.033 174.600 0.024 0.000 1.290 221 S CA 0.847 59.067 58.200 0.034 0.000 1.069 221 S CB 0.843 64.062 63.200 0.031 0.000 0.846 221 S HN 1.072 nan 8.310 nan 0.000 0.495 222 T N 2.044 116.608 114.554 0.016 0.000 3.215 222 T HA 0.139 4.488 4.350 -0.001 0.000 0.254 222 T C 0.923 175.621 174.700 -0.003 0.000 1.149 222 T CA 0.552 62.658 62.100 0.009 0.000 1.042 222 T CB -0.148 68.727 68.868 0.012 0.000 0.966 222 T HN 0.421 nan 8.240 nan 0.000 0.534 223 S N 0.168 115.862 115.700 -0.010 0.000 2.666 223 S HA 0.249 4.719 4.470 -0.001 0.000 0.239 223 S C 0.176 174.727 174.600 -0.082 0.000 1.031 223 S CA -0.483 57.706 58.200 -0.018 0.000 1.015 223 S CB 0.785 63.997 63.200 0.020 0.000 0.981 223 S HN 0.528 nan 8.310 nan 0.000 0.547 224 T N 4.660 119.148 114.554 -0.110 0.000 2.823 224 T HA 0.472 4.822 4.350 -0.001 0.000 0.279 224 T C -2.917 171.682 174.700 -0.168 0.000 0.998 224 T CA -1.664 60.303 62.100 -0.221 0.000 0.994 224 T CB 1.794 70.605 68.868 -0.096 0.000 0.960 224 T HN -0.072 nan 8.240 nan 0.000 0.448 225 P HA 0.319 nan 4.420 nan 0.000 0.275 225 P C 0.237 177.601 177.300 0.108 0.000 1.227 225 P CA -0.283 62.773 63.100 -0.073 0.000 0.781 225 P CB 0.490 32.128 31.700 -0.102 0.000 0.906 226 G N 1.185 110.025 108.800 0.066 0.000 2.572 226 G HA2 0.459 4.418 3.960 -0.001 0.000 0.261 226 G HA3 0.459 4.418 3.960 -0.001 0.000 0.261 226 G C -0.920 173.769 174.900 -0.351 0.000 1.197 226 G CA -0.406 44.602 45.100 -0.154 0.000 0.870 226 G HN 0.355 nan 8.290 nan 0.000 0.548 227 V N 0.851 120.250 119.914 -0.857 0.000 2.487 227 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 227 V C -1.142 174.401 176.094 -0.918 0.000 1.028 227 V CA -0.634 61.093 62.300 -0.956 0.000 0.860 227 V CB 0.953 31.628 31.823 -1.913 0.000 0.991 227 V HN 0.626 nan 8.190 nan 0.000 0.427 228 Y N 1.674 121.758 120.300 -0.360 0.000 2.524 228 Y HA 0.723 5.272 4.550 -0.001 0.000 0.344 228 Y C 0.609 176.424 175.900 -0.142 0.000 1.012 228 Y CA -0.814 57.167 58.100 -0.198 0.000 1.068 228 Y CB 1.818 40.199 38.460 -0.132 0.000 1.249 228 Y HN 0.727 nan 8.280 nan 0.000 0.468 229 A N 2.924 125.767 122.820 0.038 0.000 2.524 229 A HA 0.212 4.532 4.320 -0.001 0.000 0.250 229 A C 0.269 177.894 177.584 0.067 0.000 1.078 229 A CA -0.356 51.708 52.037 0.044 0.000 0.761 229 A CB -0.065 18.963 19.000 0.047 0.000 1.012 229 A HN 0.793 nan 8.150 nan 0.000 0.500 230 R N 3.535 124.065 120.500 0.051 0.000 2.248 230 R HA 0.276 4.615 4.340 -0.001 0.000 0.337 230 R C 0.676 177.009 176.300 0.055 0.000 1.085 230 R CA -0.376 55.754 56.100 0.050 0.000 0.934 230 R CB 0.299 30.623 30.300 0.040 0.000 1.034 230 R HN 0.580 nan 8.270 nan 0.000 0.465 231 V N 3.694 123.645 119.914 0.061 0.000 2.317 231 V HA -0.337 3.783 4.120 -0.001 0.000 0.251 231 V C 2.223 178.360 176.094 0.071 0.000 1.065 231 V CA 2.427 64.770 62.300 0.073 0.000 1.049 231 V CB -0.584 31.279 31.823 0.067 0.000 0.651 231 V HN 0.867 nan 8.190 nan 0.000 0.450 232 T N 0.019 114.605 114.554 0.053 0.000 2.653 232 T HA -0.298 4.051 4.350 -0.001 0.000 0.268 232 T C 1.839 176.571 174.700 0.055 0.000 1.035 232 T CA 2.079 64.207 62.100 0.046 0.000 1.154 232 T CB -0.399 68.489 68.868 0.033 0.000 0.862 232 T HN 0.642 nan 8.240 nan 0.000 0.441 233 A N -0.386 122.467 122.820 0.055 0.000 2.168 233 A HA 0.231 4.551 4.320 -0.001 0.000 0.215 233 A C 1.861 179.493 177.584 0.079 0.000 1.152 233 A CA 0.903 52.974 52.037 0.056 0.000 0.716 233 A CB -0.208 18.817 19.000 0.043 0.000 0.794 233 A HN 0.565 nan 8.150 nan 0.000 0.465 234 L N -2.413 118.873 121.223 0.105 0.000 3.174 234 L HA 0.153 4.493 4.340 -0.001 0.000 0.283 234 L C 1.776 178.794 176.870 0.246 0.000 1.187 234 L CA 0.003 54.948 54.840 0.175 0.000 1.018 234 L CB 0.567 42.716 42.059 0.150 0.000 1.433 234 L HN 0.116 nan 8.230 nan 0.000 0.593 235 V N 1.005 121.011 119.914 0.153 0.000 2.720 235 V HA -0.225 3.894 4.120 -0.001 0.000 0.256 235 V C 2.074 178.217 176.094 0.082 0.000 1.082 235 V CA 1.905 64.272 62.300 0.112 0.000 1.101 235 V CB -0.218 31.648 31.823 0.072 0.000 0.693 235 V HN 0.512 nan 8.190 nan 0.000 0.479 236 N N -0.761 117.997 118.700 0.097 0.000 2.142 236 N HA -0.196 4.544 4.740 -0.001 0.000 0.186 236 N C 1.361 176.913 175.510 0.070 0.000 1.023 236 N CA 1.830 54.920 53.050 0.067 0.000 0.852 236 N CB -0.520 38.012 38.487 0.076 0.000 0.998 236 N HN 0.805 nan 8.380 nan 0.000 0.424 237 W N 1.865 123.171 121.300 0.010 0.000 2.358 237 W HA -0.091 4.568 4.660 -0.000 0.000 0.303 237 W C 1.871 178.396 176.519 0.009 0.000 1.208 237 W CA 0.853 58.204 57.345 0.010 0.000 1.274 237 W CB -0.458 29.009 29.460 0.011 0.000 1.138 237 W HN -0.234 nan 8.180 nan 0.000 0.515 238 V N 1.359 121.137 119.914 -0.227 0.000 2.255 238 V HA -0.370 3.750 4.120 -0.001 0.000 0.247 238 V C 2.674 178.568 176.094 -0.333 0.000 1.051 238 V CA 2.335 64.385 62.300 -0.417 0.000 1.018 238 V CB -1.038 30.750 31.823 -0.060 0.000 0.641 238 V HN 0.202 nan 8.190 nan 0.000 0.445 239 Q N -0.250 119.449 119.800 -0.169 0.000 2.061 239 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 239 Q C 2.256 178.163 176.000 -0.155 0.000 0.984 239 Q CA 1.917 57.645 55.803 -0.125 0.000 0.846 239 Q CB -0.544 28.157 28.738 -0.061 0.000 0.902 239 Q HN 0.737 nan 8.270 nan 0.000 0.421 240 Q N -0.236 119.461 119.800 -0.172 0.000 2.061 240 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 240 Q C 2.146 178.015 176.000 -0.219 0.000 0.984 240 Q CA 1.868 57.577 55.803 -0.157 0.000 0.846 240 Q CB -0.319 28.349 28.738 -0.116 0.000 0.902 240 Q HN 0.405 nan 8.270 nan 0.000 0.421 241 T N 1.838 116.153 114.554 -0.399 0.000 2.652 241 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 241 T C 1.942 176.496 174.700 -0.243 0.000 1.039 241 T CA 1.153 63.014 62.100 -0.399 0.000 1.153 241 T CB -0.381 68.085 68.868 -0.671 0.000 0.863 241 T HN 0.158 nan 8.240 nan 0.000 0.428 242 L N 0.900 121.985 121.223 -0.230 0.000 1.970 242 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 242 L C 3.197 180.005 176.870 -0.103 0.000 1.071 242 L CA 1.468 56.224 54.840 -0.141 0.000 0.751 242 L CB -0.969 41.019 42.059 -0.119 0.000 0.889 242 L HN 0.280 nan 8.230 nan 0.000 0.432 243 A N 0.117 122.877 122.820 -0.100 0.000 1.927 243 A HA -0.281 4.039 4.320 -0.001 0.000 0.220 243 A C 2.337 179.884 177.584 -0.062 0.000 1.185 243 A CA 2.306 54.302 52.037 -0.068 0.000 0.639 243 A CB -0.777 18.187 19.000 -0.060 0.000 0.820 243 A HN 0.485 nan 8.150 nan 0.000 0.451 244 A N -1.493 121.281 122.820 -0.078 0.000 2.208 244 A HA 0.181 4.501 4.320 -0.001 0.000 0.209 244 A C 0.881 178.433 177.584 -0.053 0.000 1.161 244 A CA 0.246 52.247 52.037 -0.060 0.000 0.782 244 A CB -0.136 18.828 19.000 -0.059 0.000 0.816 244 A HN 0.607 nan 8.150 nan 0.000 0.477 245 N N 0.000 118.663 118.700 -0.061 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 245 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667