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 1cbw_1_C 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 0.000 177.587 177.584 0.005 0.000 1.274 149 A CA 0.000 52.040 52.037 0.006 0.000 0.836 149 A CB 0.000 19.003 19.000 0.006 0.000 0.831 150 N N 0.988 119.690 118.700 0.004 0.000 2.238 150 N HA 0.596 5.337 4.740 0.002 0.000 0.302 150 N C 0.066 175.578 175.510 0.003 0.000 1.072 150 N CA 0.671 53.723 53.050 0.003 0.000 0.792 150 N CB 2.087 40.576 38.487 0.003 0.000 1.425 150 N HN 0.363 nan 8.380 nan 0.000 0.478 151 T N 0.025 114.580 114.554 0.003 0.000 2.813 151 T HA 0.459 4.811 4.350 0.002 0.000 0.297 151 T C -2.077 172.624 174.700 0.001 0.000 1.036 151 T CA -0.838 61.264 62.100 0.003 0.000 1.044 151 T CB 0.029 68.899 68.868 0.002 0.000 0.993 151 T HN 0.305 nan 8.240 nan 0.000 0.535 152 P HA 0.252 nan 4.420 nan 0.000 0.271 152 P C 0.330 177.629 177.300 -0.002 0.000 1.233 152 P CA -0.351 62.748 63.100 -0.001 0.000 0.789 152 P CB 0.428 32.127 31.700 -0.002 0.000 0.951 153 D N -0.103 120.295 120.400 -0.003 0.000 2.269 153 D HA 0.048 4.689 4.640 0.002 0.000 0.220 153 D C 0.414 176.711 176.300 -0.005 0.000 0.962 153 D CA 0.815 54.813 54.000 -0.003 0.000 0.884 153 D CB 0.275 41.073 40.800 -0.003 0.000 1.023 153 D HN 0.263 nan 8.370 nan 0.000 0.484 154 R N 0.565 121.061 120.500 -0.006 0.000 2.459 154 R HA 0.332 4.674 4.340 0.002 0.000 0.281 154 R C -0.092 176.201 176.300 -0.012 0.000 1.050 154 R CA -0.895 55.200 56.100 -0.009 0.000 1.055 154 R CB 1.309 31.603 30.300 -0.009 0.000 1.045 154 R HN 0.010 nan 8.270 nan 0.000 0.495 155 L N 1.925 123.139 121.223 -0.016 0.000 2.499 155 L HA -0.058 4.283 4.340 0.002 0.000 0.281 155 L C -0.358 176.499 176.870 -0.023 0.000 1.234 155 L CA 1.031 55.859 54.840 -0.020 0.000 0.839 155 L CB 0.446 42.489 42.059 -0.027 0.000 1.104 155 L HN 0.471 nan 8.230 nan 0.000 0.500 156 Q N 3.101 122.887 119.800 -0.024 0.000 2.416 156 Q HA 0.513 4.854 4.340 0.002 0.000 0.279 156 Q C -1.306 174.672 176.000 -0.036 0.000 1.101 156 Q CA -0.655 55.134 55.803 -0.024 0.000 0.830 156 Q CB 2.032 30.761 28.738 -0.014 0.000 1.402 156 Q HN 0.754 nan 8.270 nan 0.000 0.445 157 Q N -1.047 118.732 119.800 -0.036 0.000 2.456 157 Q HA 0.918 5.260 4.340 0.002 0.000 0.284 157 Q C -1.737 174.243 176.000 -0.033 0.000 1.061 157 Q CA -1.172 54.600 55.803 -0.051 0.000 0.799 157 Q CB 2.359 31.053 28.738 -0.072 0.000 1.445 157 Q HN 0.584 nan 8.270 nan 0.000 0.411 158 A N 0.911 123.710 122.820 -0.034 0.000 2.566 158 A HA 0.687 5.009 4.320 0.002 0.000 0.297 158 A C -1.322 176.253 177.584 -0.016 0.000 1.059 158 A CA -0.701 51.327 52.037 -0.015 0.000 0.691 158 A CB 2.272 21.270 19.000 -0.003 0.000 1.282 158 A HN 0.536 nan 8.150 nan 0.000 0.401 159 S N 1.410 117.109 115.700 -0.000 0.000 2.433 159 S HA 0.747 5.218 4.470 0.002 0.000 0.310 159 S C -0.354 174.253 174.600 0.011 0.000 1.097 159 S CA -0.520 57.687 58.200 0.012 0.000 1.103 159 S CB 0.451 63.669 63.200 0.030 0.000 0.992 159 S HN 0.998 nan 8.310 nan 0.000 0.469 160 L N 1.861 123.088 121.223 0.006 0.000 2.415 160 L HA 0.869 5.210 4.340 0.002 0.000 0.256 160 L C -2.881 173.988 176.870 -0.001 0.000 1.010 160 L CA -2.070 52.772 54.840 0.004 0.000 0.826 160 L CB 1.580 43.644 42.059 0.008 0.000 1.405 160 L HN 0.339 nan 8.230 nan 0.000 0.410 161 P HA 0.511 nan 4.420 nan 0.000 0.283 161 P C -1.022 176.274 177.300 -0.006 0.000 1.271 161 P CA -0.688 62.411 63.100 -0.000 0.000 0.841 161 P CB 2.103 33.806 31.700 0.005 0.000 1.122 162 L N 0.487 121.706 121.223 -0.007 0.000 2.399 162 L HA 0.435 4.776 4.340 0.002 0.000 0.266 162 L C 0.573 177.451 176.870 0.013 0.000 1.114 162 L CA -0.827 54.010 54.840 -0.005 0.000 0.804 162 L CB 0.370 42.424 42.059 -0.008 0.000 1.146 162 L HN 0.204 nan 8.230 nan 0.000 0.451 163 L N 0.270 121.509 121.223 0.027 0.000 2.286 163 L HA 0.514 4.855 4.340 0.002 0.000 0.265 163 L C 0.003 176.895 176.870 0.038 0.000 1.012 163 L CA -0.779 54.082 54.840 0.035 0.000 0.818 163 L CB 1.988 44.076 42.059 0.049 0.000 1.337 163 L HN 0.610 nan 8.230 nan 0.000 0.438 164 S N -0.863 114.860 115.700 0.039 0.000 2.525 164 S HA 0.198 4.669 4.470 0.002 0.000 0.278 164 S C 0.519 175.152 174.600 0.054 0.000 1.234 164 S CA -0.732 57.492 58.200 0.040 0.000 1.058 164 S CB 1.320 64.540 63.200 0.033 0.000 0.983 164 S HN 0.568 nan 8.310 nan 0.000 0.495 165 N N 2.646 121.381 118.700 0.057 0.000 2.069 165 N HA -0.148 4.593 4.740 0.002 0.000 0.196 165 N C 1.668 177.226 175.510 0.080 0.000 1.024 165 N CA 2.145 55.239 53.050 0.073 0.000 0.869 165 N CB -1.095 37.431 38.487 0.065 0.000 1.035 165 N HN 0.795 nan 8.380 nan 0.000 0.434 166 T N 0.186 114.777 114.554 0.062 0.000 2.597 166 T HA -0.217 4.135 4.350 0.002 0.000 0.267 166 T C 1.726 176.463 174.700 0.061 0.000 1.053 166 T CA 1.812 63.946 62.100 0.055 0.000 1.165 166 T CB -0.653 68.239 68.868 0.041 0.000 0.863 166 T HN 0.428 nan 8.240 nan 0.000 0.427 167 N N -0.436 118.298 118.700 0.055 0.000 2.244 167 N HA -0.091 4.651 4.740 0.002 0.000 0.183 167 N C 2.039 177.596 175.510 0.078 0.000 1.016 167 N CA 1.075 54.158 53.050 0.054 0.000 0.866 167 N CB -0.392 38.120 38.487 0.041 0.000 0.980 167 N HN 0.420 nan 8.380 nan 0.000 0.430 168 c N 0.599 119.261 118.600 0.103 0.000 2.457 168 c HA 0.104 4.676 4.570 0.002 0.000 0.278 168 c C 2.138 176.354 174.090 0.210 0.000 1.309 168 c CA 0.655 57.082 56.329 0.164 0.000 1.735 168 c CB -0.923 41.697 42.510 0.182 0.000 1.992 168 c HN 0.412 nan 8.230 nan 0.000 0.493 169 K N 0.313 120.813 120.400 0.165 0.000 2.362 169 K HA -0.070 4.252 4.320 0.002 0.000 0.200 169 K C 1.987 178.646 176.600 0.099 0.000 1.046 169 K CA 0.843 57.227 56.287 0.161 0.000 0.952 169 K CB -0.059 32.515 32.500 0.122 0.000 0.753 169 K HN 0.544 nan 8.250 nan 0.000 0.466 170 K N -0.549 119.896 120.400 0.076 0.000 2.283 170 K HA -0.172 4.150 4.320 0.002 0.000 0.202 170 K C 1.469 178.070 176.600 0.002 0.000 1.048 170 K CA 1.157 57.465 56.287 0.035 0.000 0.948 170 K CB 0.048 32.570 32.500 0.036 0.000 0.742 170 K HN 0.223 nan 8.250 nan 0.000 0.458 171 Y N -1.451 118.765 120.300 -0.140 0.000 2.472 171 Y HA -0.016 4.535 4.550 0.001 0.000 0.288 171 Y C 1.270 176.908 175.900 -0.438 0.000 1.154 171 Y CA 0.541 58.423 58.100 -0.364 0.000 1.238 171 Y CB 0.146 38.260 38.460 -0.577 0.000 1.287 171 Y HN -0.011 nan 8.280 nan 0.000 0.524 172 W N 1.030 122.448 121.300 0.197 0.000 3.003 172 W HA 0.293 4.954 4.660 0.001 0.000 0.257 172 W C 1.710 178.286 176.519 0.095 0.000 1.308 172 W CA 0.754 58.203 57.345 0.174 0.000 1.529 172 W CB -0.286 29.330 29.460 0.259 0.000 1.115 172 W HN 0.399 nan 8.180 nan 0.000 0.659 173 G N 1.348 110.283 108.800 0.224 0.000 2.614 173 G HA2 -0.490 3.471 3.960 0.002 0.000 0.303 173 G HA3 -0.490 3.471 3.960 0.002 0.000 0.303 173 G C 0.973 175.985 174.900 0.187 0.000 1.270 173 G CA 1.720 46.907 45.100 0.145 0.000 0.988 173 G HN 0.290 nan 8.290 nan 0.000 0.551 174 T N -0.816 113.819 114.554 0.135 0.000 3.155 174 T HA 0.086 4.438 4.350 0.002 0.000 0.264 174 T C 1.838 176.624 174.700 0.144 0.000 1.160 174 T CA 1.741 63.913 62.100 0.119 0.000 1.075 174 T CB -0.038 68.873 68.868 0.071 0.000 0.921 174 T HN 0.493 nan 8.240 nan 0.000 0.533 175 K N 0.737 121.270 120.400 0.222 0.000 2.365 175 K HA 0.176 4.497 4.320 0.002 0.000 0.199 175 K C 0.756 177.519 176.600 0.271 0.000 1.045 175 K CA 0.069 56.478 56.287 0.205 0.000 0.962 175 K CB -0.232 32.426 32.500 0.264 0.000 0.759 175 K HN 0.429 nan 8.250 nan 0.000 0.469 176 I N 2.703 123.449 120.570 0.292 0.000 2.471 176 I HA 0.013 4.184 4.170 0.002 0.000 0.286 176 I C 0.668 176.879 176.117 0.157 0.000 1.079 176 I CA -0.063 61.382 61.300 0.241 0.000 1.398 176 I CB 0.445 38.572 38.000 0.212 0.000 1.403 176 I HN -0.141 nan 8.210 nan 0.000 0.530 177 K N 4.552 125.035 120.400 0.138 0.000 2.316 177 K HA 0.271 4.592 4.320 0.002 0.000 0.234 177 K C 0.834 177.477 176.600 0.072 0.000 1.054 177 K CA -0.610 55.730 56.287 0.088 0.000 0.879 177 K CB 0.618 33.159 32.500 0.069 0.000 1.252 177 K HN 0.441 nan 8.250 nan 0.000 0.471 178 D N 0.155 120.586 120.400 0.051 0.000 2.117 178 D HA -0.135 4.506 4.640 0.002 0.000 0.197 178 D C 0.778 177.103 176.300 0.043 0.000 0.987 178 D CA 1.279 55.304 54.000 0.043 0.000 0.829 178 D CB -0.308 40.511 40.800 0.031 0.000 0.961 178 D HN 0.391 nan 8.370 nan 0.000 0.460 179 A N -0.229 122.614 122.820 0.039 0.000 2.579 179 A HA 0.423 4.745 4.320 0.002 0.000 0.273 179 A C 0.410 178.027 177.584 0.054 0.000 1.363 179 A CA -0.359 51.700 52.037 0.037 0.000 0.953 179 A CB -0.708 18.301 19.000 0.014 0.000 1.034 179 A HN 0.211 nan 8.150 nan 0.000 0.536 180 M N -0.131 119.506 119.600 0.063 0.000 2.457 180 M HA 0.601 5.083 4.480 0.002 0.000 0.300 180 M C -1.019 175.312 176.300 0.052 0.000 1.141 180 M CA -0.331 55.008 55.300 0.065 0.000 0.901 180 M CB 2.592 35.246 32.600 0.090 0.000 1.687 180 M HN 0.285 nan 8.290 nan 0.000 0.449 181 I N 1.008 121.610 120.570 0.053 0.000 2.722 181 I HA 0.622 4.793 4.170 0.002 0.000 0.295 181 I C -1.492 174.681 176.117 0.094 0.000 1.161 181 I CA -0.417 60.921 61.300 0.063 0.000 1.032 181 I CB 1.726 39.761 38.000 0.059 0.000 1.244 181 I HN 0.808 nan 8.210 nan 0.000 0.421 182 c N 5.590 124.241 118.600 0.085 0.000 2.454 182 c HA 1.005 5.576 4.570 0.002 0.000 0.336 182 c C 0.048 174.219 174.090 0.135 0.000 1.189 182 c CA -0.345 56.054 56.329 0.117 0.000 1.877 182 c CB 0.789 43.347 42.510 0.080 0.000 2.348 182 c HN 0.857 nan 8.230 nan 0.000 0.508 183 A N 1.440 124.387 122.820 0.212 0.000 2.540 183 A HA 0.935 5.256 4.320 0.002 0.000 0.297 183 A C -0.246 177.432 177.584 0.157 0.000 1.056 183 A CA 0.455 52.566 52.037 0.123 0.000 0.700 183 A CB 1.011 19.992 19.000 -0.032 0.000 1.280 183 A HN 2.404 nan 8.150 nan 0.000 0.398 184 G N -0.041 108.802 108.800 0.071 0.000 2.250 184 G HA2 0.582 4.544 3.960 0.002 0.000 0.252 184 G HA3 0.582 4.544 3.960 0.002 0.000 0.252 184 G C 0.636 175.541 174.900 0.008 0.000 1.325 184 G CA 1.356 46.486 45.100 0.050 0.000 1.091 184 G HN 2.509 nan 8.290 nan 0.000 0.476 185 A N -2.007 120.802 122.820 -0.019 0.000 3.153 185 A HA -0.046 4.276 4.320 0.002 0.000 0.265 185 A C 1.920 179.485 177.584 -0.031 0.000 1.212 185 A CA 2.874 54.879 52.037 -0.054 0.000 1.018 185 A CB -2.328 16.628 19.000 -0.073 0.000 1.130 185 A HN 2.587 nan 8.150 nan 0.000 0.873 186 S N -1.506 114.187 115.700 -0.013 0.000 2.605 186 S HA 0.452 4.923 4.470 0.002 0.000 0.217 186 S C 1.915 176.512 174.600 -0.006 0.000 0.958 186 S CA 1.184 59.380 58.200 -0.006 0.000 0.919 186 S CB 0.124 63.325 63.200 0.002 0.000 0.780 186 S HN 2.502 nan 8.310 nan 0.000 0.507 187 G N 0.133 108.927 108.800 -0.010 0.000 2.163 187 G HA2 -0.178 3.783 3.960 0.002 0.000 0.213 187 G HA3 -0.178 3.783 3.960 0.002 0.000 0.213 187 G C -0.022 174.878 174.900 -0.001 0.000 0.991 187 G CA -0.092 45.004 45.100 -0.007 0.000 0.653 187 G HN 1.554 nan 8.290 nan 0.000 0.518 188 V N -2.623 117.293 119.914 0.003 0.000 3.007 188 V HA 0.971 5.093 4.120 0.002 0.000 0.311 188 V C -0.265 175.839 176.094 0.016 0.000 1.120 188 V CA -0.305 62.001 62.300 0.010 0.000 0.980 188 V CB 1.898 33.729 31.823 0.013 0.000 1.033 188 V HN 1.515 nan 8.190 nan 0.000 0.429 189 S N 1.424 117.136 115.700 0.020 0.000 2.543 189 S HA 0.635 5.107 4.470 0.002 0.000 0.271 189 S C -0.330 174.287 174.600 0.028 0.000 1.148 189 S CA -0.274 57.940 58.200 0.023 0.000 0.914 189 S CB 1.908 65.113 63.200 0.008 0.000 1.096 189 S HN 1.254 nan 8.310 nan 0.000 0.471 190 S N 2.338 118.062 115.700 0.039 0.000 2.584 190 S HA 0.540 5.012 4.470 0.002 0.000 0.270 190 S C 0.145 174.746 174.600 0.002 0.000 1.346 190 S CA -0.387 57.832 58.200 0.031 0.000 1.018 190 S CB 0.797 64.015 63.200 0.030 0.000 0.899 190 S HN 0.933 nan 8.310 nan 0.000 0.542 191 c N 1.279 119.882 118.600 0.005 0.000 3.292 191 c HA 0.568 5.140 4.570 0.002 0.000 0.369 191 c C -0.794 173.301 174.090 0.007 0.000 1.664 191 c CA -0.936 55.397 56.329 0.006 0.000 1.204 191 c CB 0.569 43.085 42.510 0.011 0.000 1.978 191 c HN 0.875 nan 8.230 nan 0.000 0.435 192 M N 2.171 121.777 119.600 0.010 0.000 2.338 192 M HA 0.349 4.830 4.480 0.002 0.000 0.360 192 M C 1.201 177.506 176.300 0.008 0.000 1.547 192 M CA 2.379 57.685 55.300 0.009 0.000 1.001 192 M CB 0.087 32.693 32.600 0.011 0.000 2.008 192 M HN 1.120 nan 8.290 nan 0.000 0.464 193 G N 1.911 110.715 108.800 0.008 0.000 2.253 193 G HA2 -0.196 3.766 3.960 0.002 0.000 0.209 193 G HA3 -0.196 3.766 3.960 0.002 0.000 0.209 193 G C 0.668 175.573 174.900 0.010 0.000 0.997 193 G CA 0.040 45.145 45.100 0.008 0.000 0.640 193 G HN 0.649 nan 8.290 nan 0.000 0.496 194 D N 1.124 121.531 120.400 0.012 0.000 2.289 194 D HA 0.155 4.796 4.640 0.002 0.000 0.207 194 D C 1.500 177.815 176.300 0.025 0.000 0.966 194 D CA 0.811 54.822 54.000 0.019 0.000 0.868 194 D CB 0.059 40.875 40.800 0.025 0.000 0.943 194 D HN 0.378 nan 8.370 nan 0.000 0.514 195 S N -0.504 115.207 115.700 0.017 0.000 2.542 195 S HA 0.193 4.665 4.470 0.002 0.000 0.287 195 S C 1.561 176.180 174.600 0.032 0.000 1.315 195 S CA 0.857 59.069 58.200 0.020 0.000 1.037 195 S CB 0.598 63.807 63.200 0.014 0.000 0.822 195 S HN 0.470 nan 8.310 nan 0.000 0.513 196 G N 1.164 109.989 108.800 0.043 0.000 2.175 196 G HA2 -0.223 3.738 3.960 0.002 0.000 0.265 196 G HA3 -0.223 3.738 3.960 0.002 0.000 0.265 196 G C 0.456 175.385 174.900 0.048 0.000 0.979 196 G CA 0.407 45.535 45.100 0.047 0.000 0.663 196 G HN 1.102 nan 8.290 nan 0.000 0.533 197 G N -0.092 108.739 108.800 0.052 0.000 2.510 197 G HA2 0.768 4.729 3.960 0.002 0.000 0.280 197 G HA3 0.768 4.729 3.960 0.002 0.000 0.280 197 G C -2.420 172.510 174.900 0.049 0.000 1.386 197 G CA -0.343 44.782 45.100 0.040 0.000 1.047 197 G HN 0.441 nan 8.290 nan 0.000 0.527 198 P HA 0.498 nan 4.420 nan 0.000 0.298 198 P C -1.715 175.553 177.300 -0.053 0.000 1.341 198 P CA -0.807 62.291 63.100 -0.003 0.000 1.032 198 P CB 2.772 34.456 31.700 -0.027 0.000 1.386 199 L N 2.984 124.146 121.223 -0.103 0.000 2.345 199 L HA 0.471 4.813 4.340 0.002 0.000 0.274 199 L C -0.727 176.085 176.870 -0.097 0.000 0.999 199 L CA -0.774 53.938 54.840 -0.214 0.000 0.849 199 L CB 1.100 42.858 42.059 -0.502 0.000 1.220 199 L HN 0.213 nan 8.230 nan 0.000 0.422 200 V N 1.331 121.218 119.914 -0.044 0.000 2.769 200 V HA 0.769 4.891 4.120 0.002 0.000 0.312 200 V C -0.335 175.934 176.094 0.291 0.000 1.058 200 V CA -0.676 61.685 62.300 0.102 0.000 0.952 200 V CB 1.411 33.280 31.823 0.077 0.000 1.019 200 V HN 0.815 nan 8.190 nan 0.000 0.445 201 C N 2.529 122.027 119.300 0.330 0.000 2.626 201 C HA 0.553 5.014 4.460 0.002 0.000 0.310 201 C C 0.118 175.149 174.990 0.069 0.000 1.191 201 C CA -0.889 58.270 59.018 0.236 0.000 1.517 201 C CB 1.480 29.264 27.740 0.072 0.000 2.102 201 C HN 1.028 nan 8.230 nan 0.000 0.479 202 K N 2.421 122.634 120.400 -0.312 0.000 2.278 202 K HA 0.106 4.427 4.320 0.002 0.000 0.289 202 K C 0.044 176.466 176.600 -0.297 0.000 1.080 202 K CA 0.390 56.301 56.287 -0.626 0.000 0.934 202 K CB 0.129 32.083 32.500 -0.911 0.000 1.093 202 K HN 0.447 nan 8.250 nan 0.000 0.459 203 K N 3.763 124.046 120.400 -0.195 0.000 2.367 203 K HA 0.116 4.437 4.320 0.002 0.000 0.263 203 K C -0.758 175.777 176.600 -0.109 0.000 1.000 203 K CA -0.241 55.977 56.287 -0.115 0.000 0.891 203 K CB 0.664 33.131 32.500 -0.055 0.000 1.117 203 K HN 0.600 nan 8.250 nan 0.000 0.443 204 N N 2.693 121.329 118.700 -0.107 0.000 2.818 204 N HA -0.187 4.555 4.740 0.002 0.000 0.250 204 N C 0.565 176.010 175.510 -0.108 0.000 1.108 204 N CA 1.400 54.399 53.050 -0.086 0.000 0.745 204 N CB -1.334 37.119 38.487 -0.057 0.000 1.104 204 N HN 1.043 nan 8.380 nan 0.000 0.557 205 G N -2.110 106.590 108.800 -0.167 0.000 2.225 205 G HA2 -0.115 3.847 3.960 0.002 0.000 0.254 205 G HA3 -0.115 3.847 3.960 0.002 0.000 0.254 205 G C 0.181 174.942 174.900 -0.232 0.000 0.988 205 G CA 0.769 45.751 45.100 -0.197 0.000 0.625 205 G HN 1.281 nan 8.290 nan 0.000 0.527 206 A N -0.309 122.402 122.820 -0.180 0.000 2.292 206 A HA 0.632 4.953 4.320 0.002 0.000 0.319 206 A C -0.156 177.359 177.584 -0.115 0.000 1.206 206 A CA -0.545 51.426 52.037 -0.111 0.000 0.835 206 A CB 0.455 19.439 19.000 -0.026 0.000 1.164 206 A HN 0.579 nan 8.150 nan 0.000 0.505 207 W N 2.114 123.407 121.300 -0.011 0.000 2.368 207 W HA 0.382 5.043 4.660 0.003 0.000 0.316 207 W C 0.211 176.722 176.519 -0.013 0.000 1.375 207 W CA 0.493 57.830 57.345 -0.014 0.000 1.261 207 W CB 1.013 30.464 29.460 -0.015 0.000 1.298 207 W HN 0.591 nan 8.180 nan 0.000 0.539 208 T N 4.608 119.289 114.554 0.212 0.000 2.855 208 T HA 0.300 4.651 4.350 0.002 0.000 0.281 208 T C -0.781 173.987 174.700 0.114 0.000 1.007 208 T CA -0.847 61.327 62.100 0.122 0.000 1.009 208 T CB 1.279 70.183 68.868 0.061 0.000 0.983 208 T HN 0.089 nan 8.240 nan 0.000 0.455 209 L N 4.281 125.551 121.223 0.078 0.000 2.385 209 L HA 0.267 4.608 4.340 0.002 0.000 0.281 209 L C 0.641 177.537 176.870 0.043 0.000 1.106 209 L CA 0.461 55.334 54.840 0.055 0.000 0.856 209 L CB 0.236 42.325 42.059 0.051 0.000 1.186 209 L HN 0.589 nan 8.230 nan 0.000 0.453 210 V N 4.116 124.044 119.914 0.024 0.000 3.621 210 V HA 0.525 4.646 4.120 0.002 0.000 0.263 210 V C 0.881 176.976 176.094 0.001 0.000 1.272 210 V CA 0.641 62.946 62.300 0.009 0.000 1.080 210 V CB 0.120 31.938 31.823 -0.008 0.000 0.816 210 V HN 0.891 nan 8.190 nan 0.000 0.451 211 G N -0.467 108.329 108.800 -0.007 0.000 2.601 211 G HA2 0.632 4.593 3.960 0.002 0.000 0.291 211 G HA3 0.632 4.593 3.960 0.002 0.000 0.291 211 G C -1.903 173.043 174.900 0.075 0.000 1.456 211 G CA -0.563 44.557 45.100 0.034 0.000 0.804 211 G HN -0.016 nan 8.290 nan 0.000 0.499 212 I N 0.514 121.179 120.570 0.157 0.000 2.433 212 I HA 0.333 4.505 4.170 0.002 0.000 0.292 212 I C 0.312 176.589 176.117 0.268 0.000 1.001 212 I CA -1.078 60.320 61.300 0.164 0.000 1.119 212 I CB 2.292 40.357 38.000 0.109 0.000 1.289 212 I HN 0.221 nan 8.210 nan 0.000 0.438 213 V N 5.428 125.509 119.914 0.279 0.000 2.475 213 V HA -0.034 4.087 4.120 0.002 0.000 0.292 213 V C 0.783 176.872 176.094 -0.010 0.000 1.003 213 V CA 0.861 63.255 62.300 0.158 0.000 1.120 213 V CB 0.649 32.546 31.823 0.123 0.000 0.937 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.517 121.119 115.700 -0.165 0.000 3.226 214 S HA 0.373 4.845 4.470 0.002 0.000 0.195 214 S C 0.032 174.643 174.600 0.019 0.000 0.793 214 S CA -0.031 58.147 58.200 -0.038 0.000 0.816 214 S CB 0.493 63.719 63.200 0.043 0.000 0.847 214 S HN 0.847 nan 8.310 nan 0.000 0.630 215 W N -0.008 121.109 121.300 -0.305 0.000 3.018 215 W HA 0.679 5.339 4.660 0.001 0.000 0.382 215 W C -0.107 176.213 176.519 -0.331 0.000 1.161 215 W CA -0.402 56.776 57.345 -0.279 0.000 1.144 215 W CB 0.271 29.568 29.460 -0.271 0.000 1.499 215 W HN 0.685 nan 8.180 nan 0.000 0.596 216 G N 0.368 109.198 108.800 0.050 0.000 2.336 216 G HA2 0.335 4.297 3.960 0.002 0.000 0.286 216 G HA3 0.335 4.297 3.960 0.002 0.000 0.286 216 G C -0.852 174.194 174.900 0.243 0.000 1.269 216 G CA -0.161 44.892 45.100 -0.080 0.000 0.873 216 G HN 1.049 nan 8.290 nan 0.000 0.494 217 S N -0.440 115.470 115.700 0.350 0.000 2.554 217 S HA 0.226 4.698 4.470 0.002 0.000 0.290 217 S C 1.389 176.113 174.600 0.208 0.000 1.309 217 S CA 1.126 59.533 58.200 0.345 0.000 1.047 217 S CB 0.864 64.184 63.200 0.201 0.000 0.828 217 S HN 1.151 nan 8.310 nan 0.000 0.509 218 S N 1.796 117.613 115.700 0.195 0.000 2.607 218 S HA 0.067 4.538 4.470 0.002 0.000 0.224 218 S C 1.335 175.986 174.600 0.084 0.000 0.969 218 S CA 0.733 59.007 58.200 0.123 0.000 0.927 218 S CB -0.258 63.011 63.200 0.114 0.000 0.772 218 S HN 0.988 nan 8.310 nan 0.000 0.533 219 T N -2.764 111.839 114.554 0.082 0.000 3.275 219 T HA 0.172 4.524 4.350 0.002 0.000 0.298 219 T C 0.398 175.123 174.700 0.043 0.000 0.988 219 T CA -0.180 61.952 62.100 0.054 0.000 0.936 219 T CB -1.073 67.825 68.868 0.050 0.000 1.159 219 T HN 0.205 nan 8.240 nan 0.000 0.519 220 c N 1.714 120.343 118.600 0.048 0.000 3.896 220 c HA -0.103 4.468 4.570 0.002 0.000 0.300 220 c C 0.910 175.012 174.090 0.021 0.000 1.322 220 c CA 0.257 56.604 56.329 0.031 0.000 2.130 220 c CB -3.355 39.167 42.510 0.021 0.000 1.363 220 c HN 0.905 nan 8.230 nan 0.000 0.642 221 S N 0.716 116.430 115.700 0.023 0.000 2.548 221 S HA 0.475 4.946 4.470 0.002 0.000 0.277 221 S C 1.293 175.879 174.600 -0.024 0.000 1.315 221 S CA 0.417 58.617 58.200 -0.000 0.000 1.050 221 S CB 0.868 64.064 63.200 -0.006 0.000 0.918 221 S HN 0.990 nan 8.310 nan 0.000 0.497 222 T N 1.755 116.294 114.554 -0.025 0.000 3.188 222 T HA 0.193 4.544 4.350 0.002 0.000 0.250 222 T C 0.932 175.603 174.700 -0.049 0.000 1.077 222 T CA 0.023 62.107 62.100 -0.028 0.000 0.967 222 T CB -0.088 68.772 68.868 -0.013 0.000 1.006 222 T HN 0.428 nan 8.240 nan 0.000 0.552 223 S N 1.076 116.727 115.700 -0.082 0.000 2.526 223 S HA 0.190 4.662 4.470 0.002 0.000 0.220 223 S C 1.001 175.475 174.600 -0.210 0.000 1.017 223 S CA -0.146 57.989 58.200 -0.108 0.000 0.930 223 S CB 0.584 63.732 63.200 -0.086 0.000 0.856 223 S HN 0.832 nan 8.310 nan 0.000 0.497 224 T N 1.082 115.465 114.554 -0.285 0.000 2.945 224 T HA 0.594 4.945 4.350 0.002 0.000 0.286 224 T C -3.343 171.206 174.700 -0.252 0.000 1.025 224 T CA -2.575 59.197 62.100 -0.547 0.000 1.039 224 T CB 1.341 69.663 68.868 -0.909 0.000 1.068 224 T HN -0.234 nan 8.240 nan 0.000 0.497 225 P HA 0.364 nan 4.420 nan 0.000 0.269 225 P C 0.022 177.376 177.300 0.090 0.000 1.209 225 P CA -0.045 63.081 63.100 0.044 0.000 0.776 225 P CB 0.363 32.156 31.700 0.156 0.000 0.876 226 G N 1.281 110.075 108.800 -0.010 0.000 2.371 226 G HA2 0.521 4.482 3.960 0.002 0.000 0.326 226 G HA3 0.521 4.482 3.960 0.002 0.000 0.326 226 G C -1.088 173.517 174.900 -0.491 0.000 1.127 226 G CA -0.439 44.504 45.100 -0.260 0.000 0.885 226 G HN 0.331 nan 8.290 nan 0.000 0.477 227 V N 1.939 121.277 119.914 -0.959 0.000 2.417 227 V HA 0.468 4.589 4.120 0.002 0.000 0.291 227 V C -0.999 174.534 176.094 -0.935 0.000 1.024 227 V CA -0.698 61.002 62.300 -1.001 0.000 0.861 227 V CB 0.610 31.303 31.823 -1.882 0.000 0.985 227 V HN 0.640 nan 8.190 nan 0.000 0.436 228 Y N 1.742 121.878 120.300 -0.273 0.000 2.524 228 Y HA 0.748 5.299 4.550 0.002 0.000 0.344 228 Y C 0.591 176.453 175.900 -0.063 0.000 1.012 228 Y CA -0.925 57.099 58.100 -0.127 0.000 1.068 228 Y CB 1.614 40.026 38.460 -0.081 0.000 1.249 228 Y HN 0.731 nan 8.280 nan 0.000 0.468 229 A N 2.205 125.104 122.820 0.131 0.000 2.462 229 A HA 0.307 4.628 4.320 0.002 0.000 0.243 229 A C 0.185 177.827 177.584 0.097 0.000 1.076 229 A CA -0.460 51.633 52.037 0.094 0.000 0.773 229 A CB 0.060 19.106 19.000 0.076 0.000 1.010 229 A HN 0.817 nan 8.150 nan 0.000 0.493 230 R N 3.167 123.710 120.500 0.073 0.000 2.230 230 R HA 0.358 4.699 4.340 0.002 0.000 0.337 230 R C 0.216 176.552 176.300 0.061 0.000 1.063 230 R CA -0.465 55.673 56.100 0.063 0.000 0.935 230 R CB 0.275 30.608 30.300 0.054 0.000 1.121 230 R HN 0.503 nan 8.270 nan 0.000 0.486 231 V N 2.956 122.907 119.914 0.062 0.000 2.392 231 V HA -0.271 3.850 4.120 0.002 0.000 0.249 231 V C 2.371 178.505 176.094 0.067 0.000 1.059 231 V CA 2.334 64.677 62.300 0.070 0.000 1.051 231 V CB -0.888 30.975 31.823 0.066 0.000 0.658 231 V HN 0.928 nan 8.190 nan 0.000 0.455 232 T N -0.708 113.877 114.554 0.053 0.000 2.849 232 T HA -0.169 4.182 4.350 0.002 0.000 0.270 232 T C 1.813 176.546 174.700 0.055 0.000 1.066 232 T CA 1.590 63.720 62.100 0.049 0.000 1.130 232 T CB -0.421 68.469 68.868 0.037 0.000 0.864 232 T HN 0.535 nan 8.240 nan 0.000 0.481 233 A N 0.968 123.823 122.820 0.057 0.000 2.021 233 A HA 0.351 4.672 4.320 0.002 0.000 0.216 233 A C 2.139 179.769 177.584 0.077 0.000 1.163 233 A CA 0.547 52.618 52.037 0.057 0.000 0.676 233 A CB -0.232 18.795 19.000 0.045 0.000 0.818 233 A HN 0.444 nan 8.150 nan 0.000 0.453 234 L N -0.889 120.391 121.223 0.096 0.000 2.513 234 L HA 0.083 4.424 4.340 0.002 0.000 0.222 234 L C 2.295 179.300 176.870 0.224 0.000 1.096 234 L CA 0.789 55.721 54.840 0.154 0.000 0.857 234 L CB -1.108 41.032 42.059 0.134 0.000 1.026 234 L HN 0.263 nan 8.230 nan 0.000 0.469 235 V N 0.780 120.782 119.914 0.147 0.000 2.453 235 V HA -0.351 3.770 4.120 0.002 0.000 0.252 235 V C 2.180 178.338 176.094 0.107 0.000 1.068 235 V CA 2.224 64.595 62.300 0.118 0.000 1.070 235 V CB -0.244 31.623 31.823 0.075 0.000 0.664 235 V HN 0.514 nan 8.190 nan 0.000 0.461 236 N N -1.298 117.475 118.700 0.120 0.000 2.058 236 N HA -0.238 4.503 4.740 0.002 0.000 0.191 236 N C 1.485 177.068 175.510 0.120 0.000 1.037 236 N CA 2.028 55.137 53.050 0.099 0.000 0.848 236 N CB -0.411 38.139 38.487 0.105 0.000 1.021 236 N HN 0.750 nan 8.380 nan 0.000 0.422 237 W N 1.205 122.513 121.300 0.012 0.000 2.338 237 W HA -0.172 4.490 4.660 0.002 0.000 0.304 237 W C 1.812 178.338 176.519 0.011 0.000 1.212 237 W CA 1.001 58.353 57.345 0.012 0.000 1.264 237 W CB -0.581 28.887 29.460 0.013 0.000 1.142 237 W HN -0.177 nan 8.180 nan 0.000 0.512 238 V N 0.750 120.686 119.914 0.037 0.000 2.231 238 V HA -0.409 3.712 4.120 0.002 0.000 0.248 238 V C 2.328 178.262 176.094 -0.267 0.000 1.054 238 V CA 2.600 64.797 62.300 -0.171 0.000 1.015 238 V CB -1.233 30.615 31.823 0.042 0.000 0.638 238 V HN 0.215 nan 8.190 nan 0.000 0.444 239 Q N -0.673 119.046 119.800 -0.134 0.000 2.135 239 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 239 Q C 2.405 178.307 176.000 -0.164 0.000 0.981 239 Q CA 1.730 57.461 55.803 -0.120 0.000 0.856 239 Q CB -0.210 28.495 28.738 -0.054 0.000 0.902 239 Q HN 0.686 nan 8.270 nan 0.000 0.425 240 Q N -0.780 118.901 119.800 -0.199 0.000 2.124 240 Q HA -0.138 4.204 4.340 0.002 0.000 0.202 240 Q C 1.930 177.778 176.000 -0.252 0.000 0.977 240 Q CA 1.750 57.441 55.803 -0.186 0.000 0.850 240 Q CB -0.252 28.391 28.738 -0.157 0.000 0.901 240 Q HN 0.412 nan 8.270 nan 0.000 0.429 241 T N 1.998 116.292 114.554 -0.433 0.000 2.812 241 T HA -0.004 4.347 4.350 0.002 0.000 0.264 241 T C 2.110 176.656 174.700 -0.256 0.000 1.042 241 T CA 0.523 62.373 62.100 -0.417 0.000 1.140 241 T CB -0.159 68.282 68.868 -0.711 0.000 0.870 241 T HN 0.125 nan 8.240 nan 0.000 0.445 242 L N 1.040 122.122 121.223 -0.235 0.000 1.989 242 L HA -0.090 4.252 4.340 0.002 0.000 0.211 242 L C 2.991 179.797 176.870 -0.107 0.000 1.071 242 L CA 1.422 56.177 54.840 -0.142 0.000 0.749 242 L CB -0.753 41.239 42.059 -0.112 0.000 0.890 242 L HN 0.256 nan 8.230 nan 0.000 0.431 243 A N -0.601 122.155 122.820 -0.106 0.000 2.225 243 A HA 0.038 4.359 4.320 0.002 0.000 0.215 243 A C 2.058 179.600 177.584 -0.070 0.000 1.164 243 A CA 1.493 53.484 52.037 -0.076 0.000 0.710 243 A CB -0.435 18.524 19.000 -0.069 0.000 0.780 243 A HN 0.462 nan 8.150 nan 0.000 0.473 244 A N -1.331 121.437 122.820 -0.086 0.000 2.382 244 A HA 0.323 4.644 4.320 0.002 0.000 0.228 244 A C 0.613 178.163 177.584 -0.057 0.000 1.217 244 A CA -0.208 51.789 52.037 -0.067 0.000 0.923 244 A CB 0.275 19.229 19.000 -0.075 0.000 0.979 244 A HN 0.447 nan 8.150 nan 0.000 0.515 245 N N 0.000 118.661 118.700 -0.064 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 245 N CB 0.000 38.454 38.487 -0.054 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667