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 2cha_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 0.000 177.587 177.584 0.004 0.000 1.274 149 A CA 0.000 52.039 52.037 0.004 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 1.431 120.135 118.700 0.005 0.000 2.322 150 N HA 0.083 4.824 4.740 0.001 0.000 0.216 150 N C 0.144 175.657 175.510 0.005 0.000 1.144 150 N CA 0.922 53.975 53.050 0.006 0.000 0.830 150 N CB 0.324 38.816 38.487 0.007 0.000 1.034 150 N HN 0.806 nan 8.380 nan 0.000 0.484 151 T N -0.205 114.351 114.554 0.004 0.000 2.727 151 T HA 0.371 4.721 4.350 0.001 0.000 0.298 151 T C -2.411 172.290 174.700 0.002 0.000 0.942 151 T CA -1.606 60.496 62.100 0.003 0.000 0.997 151 T CB 1.291 70.161 68.868 0.003 0.000 0.917 151 T HN -0.035 nan 8.240 nan 0.000 0.487 152 P HA 0.353 nan 4.420 nan 0.000 0.282 152 P C -0.142 177.157 177.300 -0.002 0.000 1.274 152 P CA -0.346 62.753 63.100 -0.000 0.000 0.770 152 P CB 1.101 32.801 31.700 -0.001 0.000 0.867 153 D N 1.928 122.326 120.400 -0.002 0.000 2.149 153 D HA -0.051 4.589 4.640 0.001 0.000 0.201 153 D C 0.703 177.000 176.300 -0.005 0.000 0.972 153 D CA 1.173 55.171 54.000 -0.003 0.000 0.835 153 D CB 0.008 40.806 40.800 -0.003 0.000 0.966 153 D HN 0.419 nan 8.370 nan 0.000 0.476 154 R N 0.392 120.889 120.500 -0.006 0.000 2.459 154 R HA 0.362 4.702 4.340 0.001 0.000 0.281 154 R C -0.179 176.116 176.300 -0.010 0.000 1.050 154 R CA -0.977 55.118 56.100 -0.008 0.000 1.055 154 R CB 1.066 31.362 30.300 -0.008 0.000 1.045 154 R HN 0.001 nan 8.270 nan 0.000 0.495 155 L N 2.525 123.739 121.223 -0.014 0.000 2.462 155 L HA -0.016 4.324 4.340 0.001 0.000 0.272 155 L C -0.399 176.460 176.870 -0.018 0.000 1.166 155 L CA 0.783 55.613 54.840 -0.017 0.000 0.880 155 L CB 0.509 42.553 42.059 -0.024 0.000 1.142 155 L HN 0.394 nan 8.230 nan 0.000 0.473 156 Q N 4.956 124.747 119.800 -0.015 0.000 2.241 156 Q HA 0.274 4.615 4.340 0.001 0.000 0.254 156 Q C -0.822 175.166 176.000 -0.020 0.000 0.917 156 Q CA -0.276 55.519 55.803 -0.014 0.000 0.919 156 Q CB 1.841 30.576 28.738 -0.005 0.000 1.237 156 Q HN 0.741 nan 8.270 nan 0.000 0.434 157 Q N 0.673 120.459 119.800 -0.023 0.000 2.241 157 Q HA 0.778 5.119 4.340 0.001 0.000 0.262 157 Q C -1.620 174.372 176.000 -0.014 0.000 1.014 157 Q CA -0.594 55.191 55.803 -0.031 0.000 0.885 157 Q CB 1.756 30.468 28.738 -0.043 0.000 1.311 157 Q HN 0.662 nan 8.270 nan 0.000 0.461 158 A N 1.320 124.133 122.820 -0.013 0.000 2.612 158 A HA 0.650 4.971 4.320 0.001 0.000 0.293 158 A C -1.529 176.059 177.584 0.005 0.000 1.075 158 A CA -0.534 51.505 52.037 0.003 0.000 0.680 158 A CB 2.122 21.131 19.000 0.015 0.000 1.279 158 A HN 0.548 nan 8.150 nan 0.000 0.411 159 S N -0.019 115.691 115.700 0.016 0.000 2.538 159 S HA 0.857 5.327 4.470 0.001 0.000 0.288 159 S C -1.059 173.552 174.600 0.019 0.000 1.108 159 S CA -0.478 57.738 58.200 0.026 0.000 0.971 159 S CB 0.959 64.182 63.200 0.039 0.000 1.041 159 S HN 1.493 nan 8.310 nan 0.000 0.483 160 L N 1.703 122.933 121.223 0.012 0.000 2.540 160 L HA 0.799 5.140 4.340 0.001 0.000 0.256 160 L C -2.767 174.096 176.870 -0.012 0.000 1.001 160 L CA -1.947 52.893 54.840 -0.001 0.000 0.843 160 L CB 1.372 43.429 42.059 -0.004 0.000 1.436 160 L HN 0.419 nan 8.230 nan 0.000 0.410 161 P HA 0.311 nan 4.420 nan 0.000 0.272 161 P C -1.014 176.267 177.300 -0.031 0.000 1.223 161 P CA -0.238 62.854 63.100 -0.014 0.000 0.784 161 P CB 1.305 33.004 31.700 -0.002 0.000 0.923 162 L N 1.689 122.895 121.223 -0.028 0.000 2.307 162 L HA 0.317 4.657 4.340 0.001 0.000 0.282 162 L C 0.113 176.981 176.870 -0.003 0.000 1.051 162 L CA -0.965 53.856 54.840 -0.032 0.000 0.804 162 L CB 0.903 42.938 42.059 -0.039 0.000 1.197 162 L HN 0.239 nan 8.230 nan 0.000 0.431 163 L N 1.766 122.995 121.223 0.009 0.000 2.331 163 L HA 0.423 4.764 4.340 0.001 0.000 0.275 163 L C 0.142 177.039 176.870 0.045 0.000 1.022 163 L CA -0.018 54.844 54.840 0.038 0.000 0.812 163 L CB 1.979 44.072 42.059 0.055 0.000 1.257 163 L HN 0.505 nan 8.230 nan 0.000 0.435 164 S N 0.587 116.320 115.700 0.055 0.000 2.564 164 S HA 0.156 4.627 4.470 0.001 0.000 0.278 164 S C 1.064 175.712 174.600 0.081 0.000 1.333 164 S CA -0.540 57.694 58.200 0.057 0.000 1.048 164 S CB 0.226 63.455 63.200 0.048 0.000 0.900 164 S HN 0.643 nan 8.310 nan 0.000 0.505 165 N N 1.269 120.014 118.700 0.075 0.000 2.272 165 N HA -0.135 4.606 4.740 0.001 0.000 0.185 165 N C 1.398 176.972 175.510 0.106 0.000 1.014 165 N CA 1.306 54.412 53.050 0.094 0.000 0.870 165 N CB -0.226 38.307 38.487 0.077 0.000 0.975 165 N HN 0.533 nan 8.380 nan 0.000 0.433 166 T N 1.092 115.696 114.554 0.083 0.000 2.708 166 T HA -0.087 4.264 4.350 0.001 0.000 0.266 166 T C 1.401 176.153 174.700 0.087 0.000 1.037 166 T CA 1.360 63.503 62.100 0.071 0.000 1.146 166 T CB -0.343 68.555 68.868 0.050 0.000 0.865 166 T HN 0.375 nan 8.240 nan 0.000 0.435 167 N N 0.140 118.902 118.700 0.103 0.000 2.381 167 N HA -0.022 4.718 4.740 0.001 0.000 0.182 167 N C 1.785 177.453 175.510 0.264 0.000 1.025 167 N CA 0.539 53.673 53.050 0.141 0.000 0.888 167 N CB -0.326 38.248 38.487 0.145 0.000 0.965 167 N HN 0.336 nan 8.380 nan 0.000 0.438 168 c N 0.877 119.632 118.600 0.257 0.000 2.533 168 c HA 0.197 4.768 4.570 0.001 0.000 0.272 168 c C 1.864 176.205 174.090 0.417 0.000 1.371 168 c CA 0.117 56.670 56.329 0.373 0.000 1.758 168 c CB -0.644 42.018 42.510 0.253 0.000 1.972 168 c HN 0.338 nan 8.230 nan 0.000 0.522 169 K N 0.542 121.097 120.400 0.259 0.000 2.366 169 K HA -0.038 4.282 4.320 0.001 0.000 0.198 169 K C 1.934 178.599 176.600 0.108 0.000 1.044 169 K CA 0.638 57.051 56.287 0.210 0.000 0.973 169 K CB -0.118 32.467 32.500 0.142 0.000 0.767 169 K HN 0.508 nan 8.250 nan 0.000 0.475 170 K N 0.158 120.562 120.400 0.006 0.000 2.218 170 K HA -0.178 4.142 4.320 0.001 0.000 0.205 170 K C 1.501 177.846 176.600 -0.425 0.000 1.046 170 K CA 1.634 57.760 56.287 -0.269 0.000 0.933 170 K CB -0.033 32.173 32.500 -0.491 0.000 0.728 170 K HN 0.294 nan 8.250 nan 0.000 0.454 171 Y N -2.495 117.734 120.300 -0.119 0.000 2.382 171 Y HA -0.007 4.544 4.550 0.002 0.000 0.292 171 Y C 1.968 177.693 175.900 -0.291 0.000 1.151 171 Y CA 0.016 57.914 58.100 -0.337 0.000 1.198 171 Y CB -0.370 37.741 38.460 -0.582 0.000 1.195 171 Y HN 0.035 nan 8.280 nan 0.000 0.530 172 W N 0.243 121.702 121.300 0.265 0.000 2.630 172 W HA 0.388 5.049 4.660 0.001 0.000 0.271 172 W C 1.764 178.384 176.519 0.167 0.000 1.244 172 W CA 0.847 58.330 57.345 0.230 0.000 1.353 172 W CB -0.408 29.219 29.460 0.279 0.000 1.080 172 W HN 0.270 nan 8.180 nan 0.000 0.594 173 G N 1.417 110.405 108.800 0.313 0.000 2.583 173 G HA2 -0.466 3.495 3.960 0.001 0.000 0.292 173 G HA3 -0.466 3.495 3.960 0.001 0.000 0.292 173 G C 0.961 175.978 174.900 0.195 0.000 1.203 173 G CA 1.824 47.041 45.100 0.195 0.000 0.987 173 G HN 0.179 nan 8.290 nan 0.000 0.554 174 T N 0.020 114.661 114.554 0.144 0.000 2.755 174 T HA -0.230 4.120 4.350 0.001 0.000 0.266 174 T C 2.042 176.811 174.700 0.116 0.000 1.041 174 T CA 2.229 64.394 62.100 0.108 0.000 1.147 174 T CB -0.265 68.651 68.868 0.080 0.000 0.847 174 T HN 0.657 nan 8.240 nan 0.000 0.478 175 K N 0.056 120.558 120.400 0.171 0.000 2.211 175 K HA 0.058 4.379 4.320 0.001 0.000 0.203 175 K C 0.581 177.304 176.600 0.204 0.000 1.050 175 K CA 0.480 56.868 56.287 0.168 0.000 0.945 175 K CB -0.082 32.567 32.500 0.248 0.000 0.732 175 K HN 0.399 nan 8.250 nan 0.000 0.451 176 I N 2.273 122.974 120.570 0.218 0.000 2.441 176 I HA 0.069 4.239 4.170 0.001 0.000 0.287 176 I C 0.064 176.253 176.117 0.119 0.000 1.049 176 I CA -0.180 61.227 61.300 0.178 0.000 1.381 176 I CB 0.968 39.073 38.000 0.175 0.000 1.409 176 I HN -0.129 nan 8.210 nan 0.000 0.523 177 K N 3.546 124.007 120.400 0.103 0.000 2.123 177 K HA 0.255 4.576 4.320 0.001 0.000 0.248 177 K C 0.480 177.115 176.600 0.058 0.000 0.969 177 K CA -0.491 55.837 56.287 0.068 0.000 0.882 177 K CB 0.860 33.392 32.500 0.053 0.000 1.080 177 K HN 0.366 nan 8.250 nan 0.000 0.441 178 D N 0.683 121.109 120.400 0.044 0.000 2.280 178 D HA -0.200 4.440 4.640 0.001 0.000 0.206 178 D C 0.820 177.141 176.300 0.035 0.000 0.988 178 D CA 1.615 55.637 54.000 0.036 0.000 0.886 178 D CB 0.121 40.937 40.800 0.026 0.000 0.914 178 D HN 0.566 nan 8.370 nan 0.000 0.473 179 A N -0.698 122.143 122.820 0.035 0.000 2.275 179 A HA 0.208 4.528 4.320 0.001 0.000 0.212 179 A C 0.822 178.434 177.584 0.047 0.000 1.201 179 A CA 0.090 52.148 52.037 0.035 0.000 0.843 179 A CB -0.070 18.942 19.000 0.019 0.000 0.873 179 A HN 0.103 nan 8.150 nan 0.000 0.492 180 M N -1.513 118.119 119.600 0.054 0.000 2.823 180 M HA 0.704 5.184 4.480 0.001 0.000 0.282 180 M C -0.632 175.696 176.300 0.046 0.000 1.177 180 M CA -0.662 54.669 55.300 0.050 0.000 0.871 180 M CB 1.230 33.856 32.600 0.043 0.000 1.595 180 M HN 0.076 nan 8.290 nan 0.000 0.524 181 I N -0.153 120.445 120.570 0.046 0.000 2.743 181 I HA 0.373 4.543 4.170 0.001 0.000 0.292 181 I C -1.719 174.453 176.117 0.092 0.000 1.343 181 I CA -0.351 60.984 61.300 0.058 0.000 1.038 181 I CB 1.673 39.699 38.000 0.042 0.000 1.311 181 I HN 0.776 nan 8.210 nan 0.000 0.426 182 c N 5.639 124.283 118.600 0.073 0.000 2.391 182 c HA 1.027 5.598 4.570 0.001 0.000 0.339 182 c C 0.146 174.283 174.090 0.079 0.000 1.205 182 c CA -0.304 56.083 56.329 0.097 0.000 1.937 182 c CB 0.677 43.231 42.510 0.074 0.000 2.341 182 c HN 0.852 nan 8.230 nan 0.000 0.516 183 A N 1.446 124.351 122.820 0.141 0.000 2.604 183 A HA 0.915 5.235 4.320 0.001 0.000 0.295 183 A C -0.017 177.621 177.584 0.089 0.000 1.067 183 A CA 0.464 52.525 52.037 0.040 0.000 0.683 183 A CB 0.792 19.678 19.000 -0.191 0.000 1.281 183 A HN 2.540 nan 8.150 nan 0.000 0.407 184 G N 0.269 109.080 108.800 0.019 0.000 2.662 184 G HA2 0.425 4.385 3.960 0.001 0.000 0.236 184 G HA3 0.425 4.385 3.960 0.001 0.000 0.236 184 G C 1.009 175.892 174.900 -0.027 0.000 1.212 184 G CA 1.888 46.996 45.100 0.014 0.000 0.968 184 G HN 2.695 nan 8.290 nan 0.000 0.576 185 A N -1.760 121.030 122.820 -0.050 0.000 2.816 185 A HA 0.051 4.372 4.320 0.001 0.000 0.270 185 A C 1.762 179.329 177.584 -0.028 0.000 1.413 185 A CA 2.859 54.845 52.037 -0.085 0.000 0.866 185 A CB -2.139 16.727 19.000 -0.223 0.000 1.032 185 A HN 2.638 nan 8.150 nan 0.000 0.642 186 S N -2.230 113.464 115.700 -0.010 0.000 2.578 186 S HA 0.505 4.975 4.470 0.001 0.000 0.231 186 S C 1.500 176.104 174.600 0.007 0.000 0.994 186 S CA 0.878 59.080 58.200 0.004 0.000 0.956 186 S CB 0.438 63.641 63.200 0.006 0.000 0.870 186 S HN 2.431 nan 8.310 nan 0.000 0.494 187 G N 0.424 109.227 108.800 0.005 0.000 2.155 187 G HA2 -0.022 3.938 3.960 0.001 0.000 0.135 187 G HA3 -0.022 3.938 3.960 0.001 0.000 0.135 187 G C -0.184 174.722 174.900 0.011 0.000 1.023 187 G CA -0.102 45.003 45.100 0.008 0.000 0.688 187 G HN 1.590 nan 8.290 nan 0.000 0.499 188 V N -3.365 116.556 119.914 0.012 0.000 3.232 188 V HA 1.019 5.139 4.120 0.001 0.000 0.303 188 V C -0.311 175.797 176.094 0.023 0.000 1.311 188 V CA -0.231 62.081 62.300 0.019 0.000 1.061 188 V CB 1.728 33.565 31.823 0.023 0.000 1.085 188 V HN 1.903 nan 8.190 nan 0.000 0.447 189 S N -0.658 115.060 115.700 0.031 0.000 2.578 189 S HA 0.579 5.049 4.470 0.001 0.000 0.285 189 S C -0.629 173.991 174.600 0.033 0.000 1.126 189 S CA -0.484 57.737 58.200 0.034 0.000 0.878 189 S CB 0.808 64.020 63.200 0.021 0.000 1.091 189 S HN 1.354 nan 8.310 nan 0.000 0.450 190 S N 0.857 116.577 115.700 0.035 0.000 2.576 190 S HA 0.499 4.969 4.470 0.001 0.000 0.272 190 S C 0.248 174.846 174.600 -0.003 0.000 1.352 190 S CA -0.299 57.908 58.200 0.013 0.000 1.021 190 S CB 0.549 63.736 63.200 -0.020 0.000 0.887 190 S HN 0.921 nan 8.310 nan 0.000 0.542 191 c N 1.101 119.703 118.600 0.002 0.000 3.327 191 c HA 0.594 5.164 4.570 0.001 0.000 0.366 191 c C -0.352 173.741 174.090 0.004 0.000 2.438 191 c CA -0.977 55.356 56.329 0.007 0.000 1.438 191 c CB 0.756 43.274 42.510 0.014 0.000 2.876 191 c HN 0.875 nan 8.230 nan 0.000 0.483 192 M N 1.618 121.224 119.600 0.010 0.000 2.238 192 M HA 0.378 4.858 4.480 0.001 0.000 0.350 192 M C 1.145 177.449 176.300 0.007 0.000 1.321 192 M CA 1.921 57.226 55.300 0.009 0.000 1.097 192 M CB 0.397 33.005 32.600 0.012 0.000 1.713 192 M HN 1.033 nan 8.290 nan 0.000 0.455 193 G N 1.294 110.098 108.800 0.006 0.000 2.284 193 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 193 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 193 G C 0.646 175.549 174.900 0.006 0.000 1.009 193 G CA 0.039 45.143 45.100 0.006 0.000 0.625 193 G HN 0.669 nan 8.290 nan 0.000 0.501 194 D N 1.266 121.669 120.400 0.005 0.000 2.194 194 D HA 0.117 4.757 4.640 0.001 0.000 0.204 194 D C 1.522 177.827 176.300 0.008 0.000 0.964 194 D CA 1.025 55.030 54.000 0.008 0.000 0.846 194 D CB -0.127 40.679 40.800 0.010 0.000 0.962 194 D HN 0.400 nan 8.370 nan 0.000 0.490 195 S N -0.720 114.979 115.700 -0.001 0.000 2.558 195 S HA 0.290 4.760 4.470 0.001 0.000 0.291 195 S C 1.536 176.145 174.600 0.015 0.000 1.306 195 S CA 0.739 58.938 58.200 -0.002 0.000 1.056 195 S CB 1.014 64.213 63.200 -0.002 0.000 0.836 195 S HN 0.478 nan 8.310 nan 0.000 0.504 196 G N 1.818 110.633 108.800 0.025 0.000 2.225 196 G HA2 -0.189 3.771 3.960 0.001 0.000 0.254 196 G HA3 -0.189 3.771 3.960 0.001 0.000 0.254 196 G C 0.447 175.372 174.900 0.042 0.000 0.988 196 G CA -0.077 45.045 45.100 0.036 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.527 197 G N 1.154 109.979 108.800 0.043 0.000 2.614 197 G HA2 0.496 4.456 3.960 0.001 0.000 0.239 197 G HA3 0.496 4.456 3.960 0.001 0.000 0.239 197 G C -1.196 173.744 174.900 0.068 0.000 1.240 197 G CA 0.206 45.335 45.100 0.048 0.000 0.842 197 G HN 0.413 nan 8.290 nan 0.000 0.584 198 P HA 0.391 nan 4.420 nan 0.000 0.277 198 P C -0.930 176.396 177.300 0.042 0.000 1.271 198 P CA -0.591 62.531 63.100 0.038 0.000 0.795 198 P CB 1.460 33.159 31.700 -0.002 0.000 1.101 199 L N 1.165 122.393 121.223 0.008 0.000 2.528 199 L HA 0.431 4.771 4.340 0.001 0.000 0.267 199 L C -1.003 175.857 176.870 -0.016 0.000 0.961 199 L CA -0.808 53.991 54.840 -0.070 0.000 0.866 199 L CB 1.401 43.301 42.059 -0.264 0.000 1.248 199 L HN 0.270 nan 8.230 nan 0.000 0.404 200 V N 1.104 121.039 119.914 0.034 0.000 2.960 200 V HA 0.920 5.041 4.120 0.001 0.000 0.315 200 V C -0.550 175.704 176.094 0.266 0.000 1.087 200 V CA -0.678 61.725 62.300 0.172 0.000 0.982 200 V CB 1.677 33.626 31.823 0.210 0.000 1.039 200 V HN 0.869 nan 8.190 nan 0.000 0.437 201 C N 2.038 121.492 119.300 0.257 0.000 2.782 201 C HA 0.569 5.029 4.460 0.001 0.000 0.328 201 C C -0.200 174.727 174.990 -0.105 0.000 1.145 201 C CA -0.946 58.120 59.018 0.079 0.000 1.358 201 C CB 1.449 29.187 27.740 -0.004 0.000 1.841 201 C HN 1.072 nan 8.230 nan 0.000 0.477 202 K N 2.186 122.279 120.400 -0.512 0.000 2.298 202 K HA 0.378 4.699 4.320 0.001 0.000 0.280 202 K C -0.437 175.955 176.600 -0.346 0.000 1.032 202 K CA 0.161 56.015 56.287 -0.722 0.000 0.958 202 K CB 0.465 32.282 32.500 -1.138 0.000 0.978 202 K HN 0.608 nan 8.250 nan 0.000 0.472 203 K N 3.294 123.540 120.400 -0.256 0.000 2.553 203 K HA 0.114 4.434 4.320 0.001 0.000 0.250 203 K C -1.006 175.521 176.600 -0.122 0.000 0.953 203 K CA -0.581 55.618 56.287 -0.148 0.000 0.800 203 K CB 1.288 33.735 32.500 -0.088 0.000 1.243 203 K HN 0.693 nan 8.250 nan 0.000 0.435 204 N N 1.897 120.536 118.700 -0.102 0.000 2.696 204 N HA -0.272 4.468 4.740 0.001 0.000 0.249 204 N C 0.739 176.196 175.510 -0.088 0.000 1.090 204 N CA 1.721 54.724 53.050 -0.078 0.000 0.716 204 N CB -1.183 37.274 38.487 -0.050 0.000 1.020 204 N HN 1.106 nan 8.380 nan 0.000 0.548 205 G N -1.572 107.143 108.800 -0.141 0.000 2.498 205 G HA2 -0.260 3.700 3.960 0.001 0.000 0.229 205 G HA3 -0.260 3.700 3.960 0.001 0.000 0.229 205 G C 0.386 175.169 174.900 -0.194 0.000 1.156 205 G CA 0.785 45.782 45.100 -0.172 0.000 0.680 205 G HN 1.360 nan 8.290 nan 0.000 0.512 206 A N 0.148 122.910 122.820 -0.096 0.000 2.531 206 A HA 0.423 4.743 4.320 0.001 0.000 0.236 206 A C 0.106 177.663 177.584 -0.045 0.000 1.062 206 A CA 0.625 52.651 52.037 -0.017 0.000 0.760 206 A CB 0.010 19.020 19.000 0.015 0.000 0.995 206 A HN 0.739 nan 8.150 nan 0.000 0.501 207 W N 1.501 122.794 121.300 -0.011 0.000 2.311 207 W HA 0.422 5.085 4.660 0.005 0.000 0.310 207 W C 0.185 176.696 176.519 -0.013 0.000 1.274 207 W CA 0.313 57.651 57.345 -0.013 0.000 1.215 207 W CB 1.300 30.752 29.460 -0.013 0.000 1.227 207 W HN 0.640 nan 8.180 nan 0.000 0.523 208 T N 4.413 119.098 114.554 0.219 0.000 2.895 208 T HA 0.326 4.677 4.350 0.001 0.000 0.283 208 T C -0.873 173.906 174.700 0.131 0.000 1.014 208 T CA -0.838 61.336 62.100 0.123 0.000 1.037 208 T CB 1.322 70.222 68.868 0.053 0.000 1.006 208 T HN 0.184 nan 8.240 nan 0.000 0.468 209 L N 4.506 125.781 121.223 0.086 0.000 2.385 209 L HA 0.273 4.614 4.340 0.001 0.000 0.285 209 L C 0.904 177.803 176.870 0.048 0.000 1.125 209 L CA 0.300 55.179 54.840 0.064 0.000 0.890 209 L CB -0.155 41.934 42.059 0.051 0.000 1.251 209 L HN 0.584 nan 8.230 nan 0.000 0.445 210 V N 4.153 124.089 119.914 0.036 0.000 2.407 210 V HA 0.307 4.427 4.120 0.001 0.000 0.245 210 V C 1.218 177.317 176.094 0.008 0.000 1.041 210 V CA 1.153 63.460 62.300 0.012 0.000 1.040 210 V CB -0.675 31.144 31.823 -0.008 0.000 0.671 210 V HN 0.852 nan 8.190 nan 0.000 0.455 211 G N -1.005 107.795 108.800 -0.001 0.000 2.684 211 G HA2 0.684 4.645 3.960 0.001 0.000 0.290 211 G HA3 0.684 4.645 3.960 0.001 0.000 0.290 211 G C -1.691 173.263 174.900 0.090 0.000 1.425 211 G CA -0.678 44.441 45.100 0.033 0.000 0.822 211 G HN 0.079 nan 8.290 nan 0.000 0.482 212 I N 0.057 120.722 120.570 0.159 0.000 2.603 212 I HA 0.386 4.557 4.170 0.001 0.000 0.300 212 I C 0.017 176.281 176.117 0.246 0.000 1.017 212 I CA -1.237 60.165 61.300 0.169 0.000 1.098 212 I CB 2.345 40.412 38.000 0.111 0.000 1.279 212 I HN 0.147 nan 8.210 nan 0.000 0.437 213 V N 4.466 124.491 119.914 0.186 0.000 2.439 213 V HA 0.084 4.204 4.120 0.001 0.000 0.271 213 V C 0.678 176.718 176.094 -0.089 0.000 1.040 213 V CA 0.397 62.683 62.300 -0.024 0.000 1.002 213 V CB 0.564 32.388 31.823 0.002 0.000 1.000 213 V HN 0.925 nan 8.190 nan 0.000 0.477 214 S N 4.598 120.169 115.700 -0.215 0.000 2.440 214 S HA 0.348 4.818 4.470 0.001 0.000 0.194 214 S C 0.174 174.781 174.600 0.011 0.000 0.952 214 S CA 0.230 58.395 58.200 -0.059 0.000 0.898 214 S CB 0.393 63.610 63.200 0.028 0.000 0.875 214 S HN 0.897 nan 8.310 nan 0.000 0.581 215 W N -0.657 120.470 121.300 -0.288 0.000 2.961 215 W HA 0.646 5.305 4.660 -0.002 0.000 0.368 215 W C -0.338 175.998 176.519 -0.305 0.000 1.213 215 W CA -0.500 56.687 57.345 -0.264 0.000 1.173 215 W CB 0.289 29.588 29.460 -0.268 0.000 1.487 215 W HN 0.530 nan 8.180 nan 0.000 0.585 216 G N 0.242 109.091 108.800 0.082 0.000 2.428 216 G HA2 0.376 4.336 3.960 0.001 0.000 0.305 216 G HA3 0.376 4.336 3.960 0.001 0.000 0.305 216 G C -0.966 174.171 174.900 0.394 0.000 1.260 216 G CA -0.171 44.942 45.100 0.022 0.000 0.853 216 G HN 0.932 nan 8.290 nan 0.000 0.480 217 S N -0.173 115.811 115.700 0.473 0.000 2.561 217 S HA 0.117 4.588 4.470 0.001 0.000 0.294 217 S C 1.786 176.544 174.600 0.264 0.000 1.294 217 S CA 1.056 59.499 58.200 0.405 0.000 1.055 217 S CB 0.821 64.136 63.200 0.192 0.000 0.819 217 S HN 1.126 nan 8.310 nan 0.000 0.503 218 S N 2.638 118.481 115.700 0.239 0.000 2.383 218 S HA -0.093 4.378 4.470 0.001 0.000 0.229 218 S C 1.529 176.190 174.600 0.102 0.000 1.030 218 S CA 1.834 60.125 58.200 0.152 0.000 1.002 218 S CB -0.524 62.751 63.200 0.125 0.000 0.829 218 S HN 0.942 nan 8.310 nan 0.000 0.467 219 T N -0.327 114.283 114.554 0.093 0.000 3.122 219 T HA 0.160 4.511 4.350 0.001 0.000 0.250 219 T C 0.864 175.597 174.700 0.055 0.000 1.067 219 T CA 0.351 62.488 62.100 0.061 0.000 0.966 219 T CB -0.659 68.237 68.868 0.047 0.000 1.002 219 T HN 0.454 nan 8.240 nan 0.000 0.542 220 c N 2.431 121.072 118.600 0.068 0.000 4.259 220 c HA -0.173 4.398 4.570 0.001 0.000 0.294 220 c C 1.319 175.433 174.090 0.039 0.000 1.459 220 c CA 0.212 56.571 56.329 0.050 0.000 2.016 220 c CB -3.249 39.281 42.510 0.034 0.000 1.274 220 c HN 0.822 nan 8.230 nan 0.000 0.792 221 S N 1.131 116.856 115.700 0.043 0.000 2.558 221 S HA 0.255 4.726 4.470 0.001 0.000 0.287 221 S C 1.374 175.982 174.600 0.015 0.000 1.321 221 S CA 0.855 59.070 58.200 0.025 0.000 1.048 221 S CB 0.769 63.982 63.200 0.022 0.000 0.844 221 S HN 1.016 nan 8.310 nan 0.000 0.512 222 T N 1.135 115.695 114.554 0.009 0.000 3.169 222 T HA 0.159 4.510 4.350 0.001 0.000 0.250 222 T C 1.031 175.727 174.700 -0.007 0.000 1.111 222 T CA 0.375 62.477 62.100 0.003 0.000 1.010 222 T CB -0.274 68.599 68.868 0.008 0.000 0.984 222 T HN 0.515 nan 8.240 nan 0.000 0.537 223 S N 0.184 115.875 115.700 -0.014 0.000 2.526 223 S HA 0.179 4.649 4.470 0.001 0.000 0.220 223 S C 0.598 175.160 174.600 -0.064 0.000 1.017 223 S CA -0.483 57.709 58.200 -0.012 0.000 0.930 223 S CB 0.335 63.542 63.200 0.012 0.000 0.856 223 S HN 0.467 nan 8.310 nan 0.000 0.497 224 T N 5.484 119.982 114.554 -0.094 0.000 2.806 224 T HA 0.423 4.773 4.350 0.001 0.000 0.290 224 T C -2.800 171.767 174.700 -0.222 0.000 0.966 224 T CA -1.463 60.517 62.100 -0.201 0.000 1.060 224 T CB 1.212 69.990 68.868 -0.149 0.000 0.927 224 T HN 0.062 nan 8.240 nan 0.000 0.485 225 P HA 0.262 nan 4.420 nan 0.000 0.271 225 P C 0.212 177.546 177.300 0.057 0.000 1.216 225 P CA -0.315 62.693 63.100 -0.153 0.000 0.776 225 P CB 0.446 32.005 31.700 -0.236 0.000 0.881 226 G N 1.805 110.606 108.800 0.001 0.000 2.444 226 G HA2 0.452 4.413 3.960 0.001 0.000 0.268 226 G HA3 0.452 4.413 3.960 0.001 0.000 0.268 226 G C -0.603 174.067 174.900 -0.384 0.000 1.203 226 G CA -0.447 44.526 45.100 -0.213 0.000 0.835 226 G HN 0.360 nan 8.290 nan 0.000 0.543 227 V N 1.603 120.982 119.914 -0.892 0.000 2.472 227 V HA 0.500 4.620 4.120 0.001 0.000 0.290 227 V C -0.988 174.569 176.094 -0.895 0.000 1.037 227 V CA -0.709 61.032 62.300 -0.932 0.000 0.908 227 V CB 0.763 31.484 31.823 -1.835 0.000 0.985 227 V HN 0.610 nan 8.190 nan 0.000 0.454 228 Y N 1.468 121.601 120.300 -0.278 0.000 2.442 228 Y HA 0.705 5.255 4.550 0.000 0.000 0.344 228 Y C 0.423 176.277 175.900 -0.076 0.000 0.976 228 Y CA -0.983 57.036 58.100 -0.135 0.000 1.040 228 Y CB 1.729 40.137 38.460 -0.087 0.000 1.228 228 Y HN 0.770 nan 8.280 nan 0.000 0.451 229 A N 3.471 126.353 122.820 0.103 0.000 2.524 229 A HA 0.219 4.539 4.320 0.001 0.000 0.250 229 A C 0.387 178.028 177.584 0.094 0.000 1.078 229 A CA -0.357 51.732 52.037 0.087 0.000 0.761 229 A CB -0.021 19.028 19.000 0.081 0.000 1.012 229 A HN 0.829 nan 8.150 nan 0.000 0.500 230 R N 3.206 123.750 120.500 0.073 0.000 2.288 230 R HA 0.237 4.577 4.340 0.001 0.000 0.330 230 R C 0.790 177.129 176.300 0.065 0.000 1.069 230 R CA -0.302 55.835 56.100 0.061 0.000 0.941 230 R CB 0.399 30.728 30.300 0.048 0.000 0.998 230 R HN 0.606 nan 8.270 nan 0.000 0.452 231 V N 3.492 123.446 119.914 0.066 0.000 2.287 231 V HA -0.278 3.842 4.120 0.001 0.000 0.248 231 V C 2.219 178.355 176.094 0.069 0.000 1.053 231 V CA 2.200 64.544 62.300 0.074 0.000 1.027 231 V CB -0.433 31.429 31.823 0.066 0.000 0.646 231 V HN 0.887 nan 8.190 nan 0.000 0.447 232 T N 0.265 114.849 114.554 0.051 0.000 2.684 232 T HA -0.303 4.048 4.350 0.001 0.000 0.267 232 T C 1.600 176.331 174.700 0.051 0.000 1.032 232 T CA 2.077 64.203 62.100 0.044 0.000 1.155 232 T CB -0.339 68.549 68.868 0.032 0.000 0.857 232 T HN 0.607 nan 8.240 nan 0.000 0.457 233 A N -0.307 122.544 122.820 0.053 0.000 2.278 233 A HA 0.345 4.666 4.320 0.001 0.000 0.212 233 A C 1.361 178.984 177.584 0.065 0.000 1.213 233 A CA 0.345 52.411 52.037 0.049 0.000 0.840 233 A CB 0.074 19.096 19.000 0.038 0.000 0.866 233 A HN 0.402 nan 8.150 nan 0.000 0.489 234 L N -2.174 119.108 121.223 0.099 0.000 3.076 234 L HA 0.123 4.463 4.340 0.001 0.000 0.271 234 L C 2.038 179.059 176.870 0.252 0.000 1.152 234 L CA 0.735 55.676 54.840 0.169 0.000 0.996 234 L CB -0.803 41.361 42.059 0.175 0.000 1.453 234 L HN 0.202 nan 8.230 nan 0.000 0.571 235 V N 1.451 121.460 119.914 0.159 0.000 2.332 235 V HA -0.269 3.852 4.120 0.001 0.000 0.248 235 V C 2.231 178.392 176.094 0.111 0.000 1.055 235 V CA 2.152 64.522 62.300 0.117 0.000 1.038 235 V CB -0.105 31.760 31.823 0.070 0.000 0.651 235 V HN 0.476 nan 8.190 nan 0.000 0.450 236 N N -0.666 118.108 118.700 0.123 0.000 2.205 236 N HA -0.230 4.510 4.740 0.001 0.000 0.186 236 N C 1.427 177.024 175.510 0.146 0.000 1.015 236 N CA 2.061 55.176 53.050 0.108 0.000 0.862 236 N CB -0.586 37.957 38.487 0.093 0.000 0.986 236 N HN 0.892 nan 8.380 nan 0.000 0.429 237 W N 1.937 123.242 121.300 0.009 0.000 2.453 237 W HA -0.015 4.644 4.660 -0.001 0.000 0.289 237 W C 1.727 178.251 176.519 0.009 0.000 1.215 237 W CA 0.534 57.884 57.345 0.009 0.000 1.297 237 W CB -0.367 29.099 29.460 0.009 0.000 1.113 237 W HN -0.230 nan 8.180 nan 0.000 0.551 238 V N 1.603 121.428 119.914 -0.149 0.000 2.295 238 V HA -0.339 3.782 4.120 0.001 0.000 0.246 238 V C 2.569 178.516 176.094 -0.246 0.000 1.049 238 V CA 2.220 64.302 62.300 -0.363 0.000 1.024 238 V CB -1.229 30.509 31.823 -0.142 0.000 0.648 238 V HN 0.216 nan 8.190 nan 0.000 0.447 239 Q N -0.255 119.480 119.800 -0.108 0.000 2.167 239 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 239 Q C 2.256 178.214 176.000 -0.070 0.000 0.970 239 Q CA 1.470 57.232 55.803 -0.068 0.000 0.855 239 Q CB -0.234 28.492 28.738 -0.020 0.000 0.911 239 Q HN 0.710 nan 8.270 nan 0.000 0.438 240 Q N -0.748 119.011 119.800 -0.068 0.000 2.245 240 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 240 Q C 1.812 177.755 176.000 -0.095 0.000 0.955 240 Q CA 1.163 56.941 55.803 -0.043 0.000 0.870 240 Q CB 0.306 29.064 28.738 0.033 0.000 0.945 240 Q HN 0.309 nan 8.270 nan 0.000 0.461 241 T N 1.231 115.651 114.554 -0.222 0.000 2.668 241 T HA -0.048 4.302 4.350 0.001 0.000 0.258 241 T C 1.715 176.307 174.700 -0.180 0.000 1.051 241 T CA 0.872 62.803 62.100 -0.283 0.000 1.155 241 T CB -0.206 68.295 68.868 -0.612 0.000 0.864 241 T HN 0.185 nan 8.240 nan 0.000 0.413 242 L N 1.145 122.259 121.223 -0.183 0.000 2.450 242 L HA 0.105 4.446 4.340 0.001 0.000 0.224 242 L C 2.719 179.542 176.870 -0.078 0.000 1.149 242 L CA 0.541 55.309 54.840 -0.119 0.000 0.816 242 L CB -0.762 41.230 42.059 -0.112 0.000 0.932 242 L HN 0.191 nan 8.230 nan 0.000 0.449 243 A N 0.207 122.983 122.820 -0.074 0.000 2.119 243 A HA 0.209 4.530 4.320 0.001 0.000 0.217 243 A C 2.253 179.815 177.584 -0.036 0.000 1.153 243 A CA 1.371 53.381 52.037 -0.045 0.000 0.692 243 A CB -0.235 18.744 19.000 -0.034 0.000 0.799 243 A HN 0.398 nan 8.150 nan 0.000 0.458 244 A N -1.299 121.494 122.820 -0.044 0.000 2.469 244 A HA 0.338 4.658 4.320 0.001 0.000 0.245 244 A C 0.524 178.090 177.584 -0.030 0.000 1.221 244 A CA -0.331 51.688 52.037 -0.030 0.000 0.946 244 A CB 0.250 19.236 19.000 -0.023 0.000 1.049 244 A HN 0.427 nan 8.150 nan 0.000 0.529 245 N N 0.000 118.676 118.700 -0.039 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 245 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667