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 1ca0_1_H 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 0.000 177.588 177.584 0.007 0.000 1.274 149 A CA 0.000 52.042 52.037 0.008 0.000 0.836 149 A CB 0.000 19.005 19.000 0.008 0.000 0.831 150 N N 1.302 120.006 118.700 0.006 0.000 2.443 150 N HA 0.576 5.316 4.740 -0.000 0.000 0.269 150 N C -1.155 174.358 175.510 0.005 0.000 0.985 150 N CA 0.399 53.452 53.050 0.005 0.000 0.921 150 N CB 1.327 39.816 38.487 0.004 0.000 1.195 150 N HN 0.183 nan 8.380 nan 0.000 0.492 151 T N 4.184 118.740 114.554 0.004 0.000 2.794 151 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 151 T C -2.303 172.398 174.700 0.002 0.000 0.987 151 T CA -1.031 61.071 62.100 0.004 0.000 0.993 151 T CB 1.452 70.322 68.868 0.004 0.000 0.939 151 T HN 0.456 nan 8.240 nan 0.000 0.449 152 P HA 0.492 nan 4.420 nan 0.000 0.286 152 P C -0.319 176.981 177.300 -0.000 0.000 1.261 152 P CA -0.523 62.577 63.100 0.000 0.000 0.821 152 P CB 1.610 33.309 31.700 -0.001 0.000 1.013 153 D N 0.964 121.363 120.400 -0.001 0.000 2.201 153 D HA 0.025 4.664 4.640 -0.000 0.000 0.209 153 D C 0.613 176.912 176.300 -0.002 0.000 0.961 153 D CA 0.904 54.903 54.000 -0.001 0.000 0.861 153 D CB 0.253 41.053 40.800 -0.001 0.000 0.997 153 D HN 0.327 nan 8.370 nan 0.000 0.486 154 R N 0.562 121.060 120.500 -0.003 0.000 2.459 154 R HA 0.315 4.655 4.340 -0.000 0.000 0.281 154 R C -0.232 176.063 176.300 -0.008 0.000 1.050 154 R CA -0.687 55.409 56.100 -0.005 0.000 1.055 154 R CB 0.881 31.178 30.300 -0.005 0.000 1.045 154 R HN -0.033 nan 8.270 nan 0.000 0.495 155 L N 2.563 123.780 121.223 -0.011 0.000 2.455 155 L HA 0.050 4.389 4.340 -0.000 0.000 0.272 155 L C -0.538 176.321 176.870 -0.019 0.000 1.174 155 L CA 0.764 55.594 54.840 -0.016 0.000 0.869 155 L CB 0.502 42.549 42.059 -0.020 0.000 1.130 155 L HN 0.460 nan 8.230 nan 0.000 0.474 156 Q N 4.044 123.832 119.800 -0.021 0.000 2.195 156 Q HA 0.511 4.851 4.340 -0.000 0.000 0.250 156 Q C -1.016 174.962 176.000 -0.037 0.000 0.988 156 Q CA -0.538 55.251 55.803 -0.023 0.000 0.911 156 Q CB 1.865 30.594 28.738 -0.014 0.000 1.258 156 Q HN 0.786 nan 8.270 nan 0.000 0.475 157 Q N -1.345 118.431 119.800 -0.040 0.000 2.462 157 Q HA 0.876 5.216 4.340 -0.000 0.000 0.285 157 Q C -1.844 174.128 176.000 -0.047 0.000 1.035 157 Q CA -1.195 54.571 55.803 -0.062 0.000 0.799 157 Q CB 2.205 30.893 28.738 -0.084 0.000 1.452 157 Q HN 0.550 nan 8.270 nan 0.000 0.404 158 A N 1.029 123.816 122.820 -0.057 0.000 2.500 158 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 158 A C -1.112 176.444 177.584 -0.047 0.000 1.048 158 A CA -0.467 51.548 52.037 -0.037 0.000 0.791 158 A CB 1.894 20.884 19.000 -0.017 0.000 1.309 158 A HN 0.597 nan 8.150 nan 0.000 0.397 159 S N 1.540 117.220 115.700 -0.033 0.000 2.584 159 S HA 0.832 5.302 4.470 -0.000 0.000 0.273 159 S C -0.148 174.441 174.600 -0.019 0.000 1.311 159 S CA 0.044 58.229 58.200 -0.025 0.000 1.034 159 S CB 0.017 63.218 63.200 0.002 0.000 0.939 159 S HN 1.598 nan 8.310 nan 0.000 0.513 160 L N 1.717 122.926 121.223 -0.024 0.000 2.775 160 L HA 0.766 5.106 4.340 -0.000 0.000 0.263 160 L C -2.975 173.880 176.870 -0.025 0.000 1.017 160 L CA -1.809 53.018 54.840 -0.021 0.000 0.891 160 L CB 1.667 43.713 42.059 -0.022 0.000 1.482 160 L HN 0.417 nan 8.230 nan 0.000 0.410 161 P HA 0.485 nan 4.420 nan 0.000 0.290 161 P C -1.113 176.175 177.300 -0.020 0.000 1.275 161 P CA -0.525 62.567 63.100 -0.012 0.000 0.841 161 P CB 2.082 33.781 31.700 -0.002 0.000 1.042 162 L N 2.412 123.623 121.223 -0.020 0.000 2.371 162 L HA 0.357 4.697 4.340 -0.000 0.000 0.272 162 L C 0.618 177.492 176.870 0.006 0.000 1.124 162 L CA -0.619 54.210 54.840 -0.019 0.000 0.816 162 L CB 0.222 42.269 42.059 -0.020 0.000 1.129 162 L HN 0.215 nan 8.230 nan 0.000 0.448 163 L N 1.370 122.607 121.223 0.024 0.000 2.322 163 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 163 L C 0.372 177.267 176.870 0.042 0.000 1.012 163 L CA -0.574 54.288 54.840 0.037 0.000 0.815 163 L CB 1.758 43.850 42.059 0.055 0.000 1.295 163 L HN 0.582 nan 8.230 nan 0.000 0.438 164 S N 0.096 115.821 115.700 0.042 0.000 2.592 164 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 164 S C 0.843 175.479 174.600 0.060 0.000 1.326 164 S CA -0.407 57.819 58.200 0.043 0.000 1.024 164 S CB 0.599 63.821 63.200 0.036 0.000 0.921 164 S HN 0.708 nan 8.310 nan 0.000 0.527 165 N N 1.561 120.297 118.700 0.060 0.000 2.309 165 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 165 N C 1.226 176.783 175.510 0.078 0.000 1.018 165 N CA 1.463 54.558 53.050 0.075 0.000 0.876 165 N CB -0.153 38.374 38.487 0.066 0.000 0.972 165 N HN 0.654 nan 8.380 nan 0.000 0.434 166 T N 0.931 115.522 114.554 0.061 0.000 2.737 166 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 166 T C 1.462 176.199 174.700 0.062 0.000 1.038 166 T CA 1.239 63.373 62.100 0.055 0.000 1.144 166 T CB -0.316 68.577 68.868 0.041 0.000 0.866 166 T HN 0.384 nan 8.240 nan 0.000 0.434 167 N N 0.148 118.884 118.700 0.059 0.000 2.300 167 N HA -0.009 4.730 4.740 -0.000 0.000 0.179 167 N C 2.088 177.651 175.510 0.088 0.000 1.016 167 N CA 0.714 53.800 53.050 0.059 0.000 0.876 167 N CB -0.304 38.210 38.487 0.044 0.000 0.979 167 N HN 0.371 nan 8.380 nan 0.000 0.432 168 c N 1.491 120.160 118.600 0.115 0.000 2.446 168 c HA 0.042 4.612 4.570 -0.000 0.000 0.277 168 c C 2.294 176.522 174.090 0.230 0.000 1.275 168 c CA 0.832 57.273 56.329 0.186 0.000 1.727 168 c CB -0.748 41.868 42.510 0.178 0.000 2.010 168 c HN 0.312 nan 8.230 nan 0.000 0.486 169 K N 0.347 120.850 120.400 0.172 0.000 2.362 169 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 169 K C 2.028 178.699 176.600 0.117 0.000 1.046 169 K CA 0.934 57.319 56.287 0.162 0.000 0.952 169 K CB 0.000 32.570 32.500 0.116 0.000 0.753 169 K HN 0.550 nan 8.250 nan 0.000 0.466 170 K N -1.033 119.426 120.400 0.098 0.000 2.439 170 K HA -0.148 4.172 4.320 -0.000 0.000 0.197 170 K C 1.223 177.863 176.600 0.066 0.000 1.041 170 K CA 0.895 57.222 56.287 0.067 0.000 0.970 170 K CB 0.113 32.647 32.500 0.056 0.000 0.773 170 K HN 0.226 nan 8.250 nan 0.000 0.479 171 Y N -1.695 118.551 120.300 -0.089 0.000 2.638 171 Y HA 0.075 4.625 4.550 -0.000 0.000 0.275 171 Y C 0.997 176.715 175.900 -0.304 0.000 1.122 171 Y CA -0.054 57.881 58.100 -0.275 0.000 1.266 171 Y CB 0.202 38.381 38.460 -0.468 0.000 1.317 171 Y HN -0.022 nan 8.280 nan 0.000 0.501 172 W N 0.736 121.983 121.300 -0.088 0.000 2.996 172 W HA 0.369 5.029 4.660 -0.000 0.000 0.270 172 W C 1.771 178.274 176.519 -0.026 0.000 1.280 172 W CA 0.794 58.087 57.345 -0.087 0.000 1.549 172 W CB 0.004 29.528 29.460 0.107 0.000 1.079 172 W HN 0.349 nan 8.180 nan 0.000 0.629 173 G N 1.438 110.352 108.800 0.190 0.000 2.611 173 G HA2 -0.500 3.460 3.960 -0.000 0.000 0.301 173 G HA3 -0.500 3.460 3.960 -0.000 0.000 0.301 173 G C 1.002 175.986 174.900 0.141 0.000 1.233 173 G CA 1.838 47.012 45.100 0.123 0.000 0.993 173 G HN 0.275 nan 8.290 nan 0.000 0.553 174 T N -0.690 113.921 114.554 0.096 0.000 3.025 174 T HA 0.037 4.387 4.350 -0.000 0.000 0.270 174 T C 1.917 176.666 174.700 0.081 0.000 1.126 174 T CA 1.950 64.093 62.100 0.072 0.000 1.105 174 T CB -0.180 68.709 68.868 0.036 0.000 0.884 174 T HN 0.690 nan 8.240 nan 0.000 0.522 175 K N 0.429 120.911 120.400 0.137 0.000 2.148 175 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 175 K C 0.474 177.188 176.600 0.190 0.000 1.050 175 K CA 0.465 56.825 56.287 0.122 0.000 0.942 175 K CB -0.116 32.501 32.500 0.196 0.000 0.724 175 K HN 0.380 nan 8.250 nan 0.000 0.446 176 I N 3.326 124.028 120.570 0.220 0.000 2.483 176 I HA -0.009 4.161 4.170 -0.000 0.000 0.291 176 I C 0.511 176.697 176.117 0.114 0.000 1.112 176 I CA 0.310 61.718 61.300 0.180 0.000 1.350 176 I CB -0.124 37.981 38.000 0.176 0.000 1.419 176 I HN -0.018 nan 8.210 nan 0.000 0.523 177 K N 5.089 125.548 120.400 0.099 0.000 2.419 177 K HA 0.197 4.517 4.320 -0.000 0.000 0.246 177 K C 1.110 177.740 176.600 0.051 0.000 1.037 177 K CA -0.533 55.789 56.287 0.058 0.000 0.982 177 K CB 0.649 33.170 32.500 0.036 0.000 1.283 177 K HN 0.431 nan 8.250 nan 0.000 0.500 178 D N 0.174 120.594 120.400 0.033 0.000 2.097 178 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 178 D C 0.923 177.241 176.300 0.029 0.000 0.989 178 D CA 1.269 55.287 54.000 0.030 0.000 0.827 178 D CB -0.441 40.371 40.800 0.020 0.000 0.966 178 D HN 0.387 nan 8.370 nan 0.000 0.456 179 A N -0.267 122.566 122.820 0.021 0.000 2.346 179 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 179 A C 0.641 178.246 177.584 0.034 0.000 1.323 179 A CA -0.224 51.824 52.037 0.018 0.000 0.940 179 A CB -0.796 18.198 19.000 -0.011 0.000 0.943 179 A HN 0.223 nan 8.150 nan 0.000 0.501 180 M N -0.244 119.385 119.600 0.048 0.000 2.465 180 M HA 0.591 5.071 4.480 -0.000 0.000 0.316 180 M C -0.934 175.399 176.300 0.055 0.000 1.121 180 M CA -0.363 54.972 55.300 0.057 0.000 0.934 180 M CB 2.443 35.090 32.600 0.078 0.000 1.692 180 M HN 0.287 nan 8.290 nan 0.000 0.444 181 I N 1.028 121.637 120.570 0.064 0.000 2.533 181 I HA 0.441 4.610 4.170 -0.000 0.000 0.290 181 I C -1.365 174.816 176.117 0.106 0.000 1.056 181 I CA -0.460 60.884 61.300 0.072 0.000 1.057 181 I CB 1.533 39.570 38.000 0.061 0.000 1.240 181 I HN 0.724 nan 8.210 nan 0.000 0.423 182 c N 6.333 124.986 118.600 0.089 0.000 2.405 182 c HA 0.948 5.518 4.570 -0.000 0.000 0.365 182 c C 0.163 174.314 174.090 0.101 0.000 1.233 182 c CA 0.067 56.467 56.329 0.119 0.000 2.230 182 c CB 0.641 43.222 42.510 0.119 0.000 2.443 182 c HN 0.839 nan 8.230 nan 0.000 0.556 183 A N 2.821 125.734 122.820 0.156 0.000 2.565 183 A HA 0.812 5.131 4.320 -0.000 0.000 0.298 183 A C -0.259 177.409 177.584 0.140 0.000 1.062 183 A CA 0.439 52.504 52.037 0.047 0.000 0.723 183 A CB 0.646 19.511 19.000 -0.226 0.000 1.282 183 A HN 2.301 nan 8.150 nan 0.000 0.400 184 G N 0.240 109.079 108.800 0.065 0.000 2.255 184 G HA2 0.566 4.526 3.960 -0.000 0.000 0.216 184 G HA3 0.566 4.526 3.960 -0.000 0.000 0.216 184 G C 0.748 175.666 174.900 0.031 0.000 1.307 184 G CA 1.328 46.469 45.100 0.068 0.000 1.162 184 G HN 2.579 nan 8.290 nan 0.000 0.494 185 A N -1.809 121.020 122.820 0.014 0.000 2.826 185 A HA 0.041 4.361 4.320 -0.000 0.000 0.274 185 A C 1.928 179.493 177.584 -0.031 0.000 1.443 185 A CA 3.077 55.093 52.037 -0.034 0.000 0.833 185 A CB -2.122 16.844 19.000 -0.057 0.000 1.023 185 A HN 2.599 nan 8.150 nan 0.000 0.600 186 S N -3.618 112.074 115.700 -0.014 0.000 2.527 186 S HA 0.520 4.990 4.470 -0.000 0.000 0.227 186 S C 1.649 176.240 174.600 -0.015 0.000 1.059 186 S CA 1.071 59.262 58.200 -0.014 0.000 0.919 186 S CB 0.757 63.953 63.200 -0.006 0.000 0.805 186 S HN 2.230 nan 8.310 nan 0.000 0.500 187 G N 0.806 109.599 108.800 -0.011 0.000 4.111 187 G HA2 0.167 4.127 3.960 -0.000 0.000 0.216 187 G HA3 0.167 4.127 3.960 -0.000 0.000 0.216 187 G C -0.087 174.811 174.900 -0.004 0.000 0.822 187 G CA 0.131 45.225 45.100 -0.010 0.000 0.845 187 G HN 1.167 nan 8.290 nan 0.000 0.533 188 V N -1.481 118.435 119.914 0.003 0.000 3.046 188 V HA 0.965 5.085 4.120 -0.000 0.000 0.316 188 V C -0.433 175.675 176.094 0.023 0.000 1.104 188 V CA -0.553 61.753 62.300 0.011 0.000 1.006 188 V CB 1.838 33.667 31.823 0.010 0.000 1.058 188 V HN 0.697 nan 8.190 nan 0.000 0.440 189 S N 0.827 116.545 115.700 0.029 0.000 2.592 189 S HA 0.528 4.998 4.470 -0.000 0.000 0.275 189 S C -0.429 174.194 174.600 0.039 0.000 1.169 189 S CA -0.383 57.842 58.200 0.041 0.000 0.958 189 S CB 1.609 64.828 63.200 0.032 0.000 1.095 189 S HN 1.144 nan 8.310 nan 0.000 0.471 190 S N 2.506 118.237 115.700 0.052 0.000 2.568 190 S HA 0.381 4.851 4.470 -0.000 0.000 0.282 190 S C 0.155 174.759 174.600 0.007 0.000 1.338 190 S CA -0.168 58.052 58.200 0.034 0.000 1.045 190 S CB 0.582 63.801 63.200 0.031 0.000 0.873 190 S HN 0.803 nan 8.310 nan 0.000 0.516 191 c N 2.639 121.243 118.600 0.008 0.000 3.301 191 c HA 0.528 5.098 4.570 -0.000 0.000 0.367 191 c C -0.307 173.787 174.090 0.007 0.000 1.980 191 c CA -1.081 55.254 56.329 0.010 0.000 1.349 191 c CB 0.832 43.352 42.510 0.015 0.000 2.412 191 c HN 0.865 nan 8.230 nan 0.000 0.451 192 M N 1.957 121.564 119.600 0.011 0.000 2.338 192 M HA 0.220 4.699 4.480 -0.000 0.000 0.360 192 M C 1.289 177.593 176.300 0.007 0.000 1.547 192 M CA 1.976 57.282 55.300 0.010 0.000 1.001 192 M CB -0.376 32.231 32.600 0.012 0.000 2.008 192 M HN 1.133 nan 8.290 nan 0.000 0.464 193 G N 2.410 111.213 108.800 0.005 0.000 2.213 193 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 193 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 193 G C 0.447 175.350 174.900 0.005 0.000 0.992 193 G CA 0.068 45.171 45.100 0.005 0.000 0.632 193 G HN 0.677 nan 8.290 nan 0.000 0.511 194 D N 0.936 121.339 120.400 0.005 0.000 2.289 194 D HA 0.167 4.807 4.640 -0.000 0.000 0.207 194 D C 1.502 177.808 176.300 0.009 0.000 0.966 194 D CA 0.812 54.817 54.000 0.009 0.000 0.868 194 D CB -0.044 40.763 40.800 0.013 0.000 0.943 194 D HN 0.339 nan 8.370 nan 0.000 0.514 195 S N -0.625 115.075 115.700 -0.001 0.000 2.642 195 S HA 0.227 4.697 4.470 -0.000 0.000 0.308 195 S C 1.526 176.133 174.600 0.012 0.000 1.255 195 S CA 0.973 59.172 58.200 -0.002 0.000 1.057 195 S CB 0.621 63.820 63.200 -0.002 0.000 0.785 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.678 111.491 108.800 0.020 0.000 2.299 196 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.237 196 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.237 196 G C 0.519 175.444 174.900 0.041 0.000 1.027 196 G CA 0.075 45.194 45.100 0.032 0.000 0.619 196 G HN 1.174 nan 8.290 nan 0.000 0.513 197 G N 1.458 110.282 108.800 0.039 0.000 2.732 197 G HA2 0.473 4.433 3.960 -0.000 0.000 0.244 197 G HA3 0.473 4.433 3.960 -0.000 0.000 0.244 197 G C -1.774 173.161 174.900 0.059 0.000 1.226 197 G CA 0.299 45.422 45.100 0.040 0.000 0.860 197 G HN 0.513 nan 8.290 nan 0.000 0.583 198 P HA 0.364 nan 4.420 nan 0.000 0.293 198 P C -1.154 176.134 177.300 -0.021 0.000 1.291 198 P CA -0.707 62.402 63.100 0.015 0.000 0.867 198 P CB 2.105 33.796 31.700 -0.016 0.000 1.074 199 L N 4.261 125.452 121.223 -0.053 0.000 2.353 199 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 199 L C -0.750 176.058 176.870 -0.103 0.000 1.003 199 L CA -0.823 53.913 54.840 -0.173 0.000 0.862 199 L CB 0.905 42.725 42.059 -0.398 0.000 1.221 199 L HN 0.168 nan 8.230 nan 0.000 0.430 200 V N 1.429 121.281 119.914 -0.104 0.000 2.472 200 V HA 0.732 4.852 4.120 -0.000 0.000 0.290 200 V C -0.237 175.982 176.094 0.209 0.000 1.037 200 V CA -0.573 61.741 62.300 0.023 0.000 0.908 200 V CB 1.076 32.874 31.823 -0.042 0.000 0.985 200 V HN 0.800 nan 8.190 nan 0.000 0.454 201 C N 3.788 123.286 119.300 0.330 0.000 2.441 201 C HA 0.630 5.090 4.460 -0.000 0.000 0.318 201 C C 0.108 175.247 174.990 0.247 0.000 1.222 201 C CA -0.881 58.342 59.018 0.341 0.000 1.474 201 C CB 0.992 28.810 27.740 0.131 0.000 2.125 201 C HN 1.027 nan 8.230 nan 0.000 0.479 202 K N 2.683 123.059 120.400 -0.040 0.000 2.451 202 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 202 K C -0.083 176.407 176.600 -0.184 0.000 1.020 202 K CA 0.727 56.763 56.287 -0.419 0.000 1.008 202 K CB 0.219 32.269 32.500 -0.749 0.000 0.917 202 K HN 0.743 nan 8.250 nan 0.000 0.478 203 K N 3.952 124.261 120.400 -0.151 0.000 2.545 203 K HA 0.196 4.516 4.320 -0.000 0.000 0.252 203 K C -0.688 175.853 176.600 -0.099 0.000 0.948 203 K CA -0.401 55.834 56.287 -0.086 0.000 0.827 203 K CB 0.598 33.078 32.500 -0.033 0.000 1.128 203 K HN 0.789 nan 8.250 nan 0.000 0.429 204 N N 2.590 121.235 118.700 -0.091 0.000 2.857 204 N HA -0.254 4.486 4.740 -0.000 0.000 0.242 204 N C 0.549 175.993 175.510 -0.110 0.000 0.983 204 N CA 1.721 54.722 53.050 -0.082 0.000 0.934 204 N CB -0.788 37.665 38.487 -0.057 0.000 1.115 204 N HN 1.013 nan 8.380 nan 0.000 0.593 205 G N -2.451 106.247 108.800 -0.170 0.000 2.205 205 G HA2 0.151 4.111 3.960 -0.000 0.000 0.180 205 G HA3 0.151 4.111 3.960 -0.000 0.000 0.180 205 G C -0.091 174.642 174.900 -0.279 0.000 1.004 205 G CA 0.164 45.135 45.100 -0.215 0.000 0.670 205 G HN 0.930 nan 8.290 nan 0.000 0.496 206 A N -0.301 122.374 122.820 -0.241 0.000 2.350 206 A HA 0.679 4.999 4.320 -0.000 0.000 0.324 206 A C -0.307 177.160 177.584 -0.194 0.000 1.118 206 A CA -0.737 51.181 52.037 -0.199 0.000 0.783 206 A CB 0.724 19.685 19.000 -0.065 0.000 1.236 206 A HN 0.571 nan 8.150 nan 0.000 0.457 207 W N 1.688 122.985 121.300 -0.006 0.000 2.381 207 W HA 0.350 5.010 4.660 -0.000 0.000 0.321 207 W C 0.170 176.686 176.519 -0.006 0.000 1.407 207 W CA 0.622 57.963 57.345 -0.008 0.000 1.274 207 W CB 0.907 30.362 29.460 -0.007 0.000 1.310 207 W HN 0.550 nan 8.180 nan 0.000 0.551 208 T N 5.126 119.838 114.554 0.263 0.000 2.792 208 T HA 0.204 4.553 4.350 -0.000 0.000 0.280 208 T C -0.646 174.135 174.700 0.134 0.000 0.990 208 T CA -0.833 61.357 62.100 0.149 0.000 0.960 208 T CB 0.861 69.778 68.868 0.082 0.000 0.939 208 T HN 0.157 nan 8.240 nan 0.000 0.439 209 L N 5.691 126.972 121.223 0.098 0.000 2.638 209 L HA 0.107 4.446 4.340 -0.000 0.000 0.273 209 L C 0.918 177.822 176.870 0.056 0.000 1.147 209 L CA 0.719 55.600 54.840 0.068 0.000 0.941 209 L CB -0.053 42.044 42.059 0.063 0.000 1.251 209 L HN 0.595 nan 8.230 nan 0.000 0.479 210 V N 4.146 124.081 119.914 0.036 0.000 2.795 210 V HA 0.402 4.522 4.120 -0.000 0.000 0.243 210 V C 1.079 177.183 176.094 0.016 0.000 1.069 210 V CA 0.855 63.168 62.300 0.021 0.000 1.089 210 V CB -0.012 31.813 31.823 0.002 0.000 0.756 210 V HN 0.846 nan 8.190 nan 0.000 0.471 211 G N -0.545 108.255 108.800 0.001 0.000 2.660 211 G HA2 0.708 4.668 3.960 -0.000 0.000 0.294 211 G HA3 0.708 4.668 3.960 -0.000 0.000 0.294 211 G C -1.502 173.475 174.900 0.128 0.000 1.369 211 G CA -0.577 44.561 45.100 0.064 0.000 0.912 211 G HN 0.065 nan 8.290 nan 0.000 0.479 212 I N 0.817 121.499 120.570 0.186 0.000 2.441 212 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 212 I C 0.179 176.416 176.117 0.200 0.000 0.994 212 I CA -1.112 60.283 61.300 0.159 0.000 1.144 212 I CB 2.228 40.282 38.000 0.090 0.000 1.314 212 I HN 0.084 nan 8.210 nan 0.000 0.445 213 V N 5.390 125.408 119.914 0.173 0.000 2.475 213 V HA -0.058 4.062 4.120 -0.000 0.000 0.292 213 V C 0.804 176.826 176.094 -0.119 0.000 1.003 213 V CA 0.806 63.094 62.300 -0.020 0.000 1.120 213 V CB 0.512 32.346 31.823 0.019 0.000 0.937 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.468 120.997 115.700 -0.283 0.000 3.037 214 S HA 0.413 4.883 4.470 -0.000 0.000 0.173 214 S C 0.087 174.660 174.600 -0.044 0.000 0.681 214 S CA -0.004 58.128 58.200 -0.113 0.000 0.807 214 S CB 0.500 63.675 63.200 -0.042 0.000 0.789 214 S HN 0.859 nan 8.310 nan 0.000 0.637 215 W N 0.057 121.175 121.300 -0.304 0.000 3.307 215 W HA 0.675 5.335 4.660 -0.000 0.000 0.376 215 W C 0.043 176.381 176.519 -0.302 0.000 1.113 215 W CA -0.254 56.929 57.345 -0.269 0.000 1.087 215 W CB 0.188 29.489 29.460 -0.265 0.000 1.511 215 W HN 0.764 nan 8.180 nan 0.000 0.604 216 G N 0.335 109.122 108.800 -0.022 0.000 2.441 216 G HA2 0.187 4.147 3.960 -0.000 0.000 0.222 216 G HA3 0.187 4.147 3.960 -0.000 0.000 0.222 216 G C -1.182 173.917 174.900 0.331 0.000 1.254 216 G CA -0.214 44.770 45.100 -0.193 0.000 0.959 216 G HN 0.814 nan 8.290 nan 0.000 0.474 217 S N 0.229 116.222 115.700 0.488 0.000 2.515 217 S HA 0.343 4.813 4.470 -0.000 0.000 0.285 217 S C 1.540 176.302 174.600 0.270 0.000 1.265 217 S CA 0.783 59.269 58.200 0.476 0.000 1.079 217 S CB 0.427 63.823 63.200 0.327 0.000 0.877 217 S HN 1.070 nan 8.310 nan 0.000 0.493 218 S N 3.461 119.311 115.700 0.250 0.000 2.571 218 S HA -0.052 4.418 4.470 -0.000 0.000 0.245 218 S C 1.391 176.056 174.600 0.108 0.000 0.976 218 S CA 1.152 59.443 58.200 0.152 0.000 0.954 218 S CB -0.411 62.866 63.200 0.128 0.000 0.756 218 S HN 0.978 nan 8.310 nan 0.000 0.535 219 T N -3.281 111.341 114.554 0.113 0.000 3.275 219 T HA 0.214 4.564 4.350 -0.000 0.000 0.298 219 T C 0.377 175.116 174.700 0.065 0.000 0.988 219 T CA -0.201 61.944 62.100 0.076 0.000 0.936 219 T CB -0.970 67.938 68.868 0.067 0.000 1.159 219 T HN 0.233 nan 8.240 nan 0.000 0.519 220 c N 1.742 120.389 118.600 0.078 0.000 3.896 220 c HA -0.112 4.458 4.570 -0.000 0.000 0.300 220 c C 0.934 175.051 174.090 0.046 0.000 1.322 220 c CA 0.193 56.557 56.329 0.058 0.000 2.130 220 c CB -3.293 39.240 42.510 0.038 0.000 1.363 220 c HN 0.877 nan 8.230 nan 0.000 0.642 221 S N -0.275 115.458 115.700 0.054 0.000 2.564 221 S HA 0.310 4.780 4.470 -0.000 0.000 0.278 221 S C 1.271 175.869 174.600 -0.003 0.000 1.333 221 S CA 0.552 58.761 58.200 0.016 0.000 1.048 221 S CB 1.046 64.243 63.200 -0.005 0.000 0.900 221 S HN 0.619 nan 8.310 nan 0.000 0.505 222 T N 2.843 117.386 114.554 -0.017 0.000 3.088 222 T HA 0.008 4.358 4.350 -0.000 0.000 0.259 222 T C 1.619 176.291 174.700 -0.047 0.000 1.122 222 T CA 1.066 63.154 62.100 -0.021 0.000 1.095 222 T CB -0.154 68.705 68.868 -0.015 0.000 0.930 222 T HN 0.752 nan 8.240 nan 0.000 0.508 223 S N 0.369 116.019 115.700 -0.084 0.000 2.512 223 S HA 0.099 4.569 4.470 -0.000 0.000 0.216 223 S C 1.004 175.470 174.600 -0.224 0.000 1.006 223 S CA -0.434 57.688 58.200 -0.130 0.000 0.915 223 S CB -0.034 63.085 63.200 -0.134 0.000 0.824 223 S HN 0.478 nan 8.310 nan 0.000 0.497 224 T N 1.495 115.910 114.554 -0.232 0.000 2.902 224 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 224 T C -3.169 171.481 174.700 -0.084 0.000 1.009 224 T CA -2.333 59.548 62.100 -0.365 0.000 1.051 224 T CB 1.510 70.133 68.868 -0.408 0.000 0.999 224 T HN -0.001 nan 8.240 nan 0.000 0.474 225 P HA 0.338 nan 4.420 nan 0.000 0.279 225 P C 0.260 177.708 177.300 0.246 0.000 1.239 225 P CA -0.129 63.067 63.100 0.159 0.000 0.789 225 P CB 0.851 32.665 31.700 0.190 0.000 0.933 226 G N 1.389 110.270 108.800 0.134 0.000 2.476 226 G HA2 0.476 4.436 3.960 -0.000 0.000 0.286 226 G HA3 0.476 4.436 3.960 -0.000 0.000 0.286 226 G C -0.790 173.949 174.900 -0.268 0.000 1.177 226 G CA -0.493 44.558 45.100 -0.082 0.000 0.870 226 G HN 0.354 nan 8.290 nan 0.000 0.528 227 V N 1.381 120.804 119.914 -0.819 0.000 2.448 227 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 227 V C -1.068 174.520 176.094 -0.844 0.000 1.025 227 V CA -0.693 61.088 62.300 -0.866 0.000 0.859 227 V CB 0.666 31.460 31.823 -1.715 0.000 0.988 227 V HN 0.617 nan 8.190 nan 0.000 0.431 228 Y N 1.764 121.922 120.300 -0.236 0.000 2.524 228 Y HA 0.762 5.312 4.550 -0.000 0.000 0.344 228 Y C 0.513 176.374 175.900 -0.065 0.000 1.012 228 Y CA -0.985 57.044 58.100 -0.118 0.000 1.068 228 Y CB 1.755 40.169 38.460 -0.076 0.000 1.249 228 Y HN 0.707 nan 8.280 nan 0.000 0.468 229 A N 2.106 124.988 122.820 0.105 0.000 2.409 229 A HA 0.418 4.738 4.320 -0.000 0.000 0.262 229 A C 0.110 177.743 177.584 0.083 0.000 1.113 229 A CA -0.631 51.447 52.037 0.069 0.000 0.790 229 A CB 0.059 19.082 19.000 0.039 0.000 1.046 229 A HN 0.825 nan 8.150 nan 0.000 0.496 230 R N 3.170 123.707 120.500 0.061 0.000 2.309 230 R HA 0.264 4.604 4.340 -0.000 0.000 0.331 230 R C 0.554 176.885 176.300 0.052 0.000 1.116 230 R CA -0.269 55.864 56.100 0.055 0.000 0.970 230 R CB 0.061 30.388 30.300 0.046 0.000 1.024 230 R HN 0.577 nan 8.270 nan 0.000 0.472 231 V N 2.920 122.870 119.914 0.060 0.000 2.392 231 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 231 V C 2.331 178.467 176.094 0.071 0.000 1.059 231 V CA 2.367 64.710 62.300 0.071 0.000 1.051 231 V CB -0.756 31.110 31.823 0.073 0.000 0.658 231 V HN 0.931 nan 8.190 nan 0.000 0.455 232 T N -0.765 113.823 114.554 0.056 0.000 2.833 232 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 232 T C 1.662 176.395 174.700 0.056 0.000 1.054 232 T CA 1.422 63.554 62.100 0.053 0.000 1.135 232 T CB -0.385 68.507 68.868 0.041 0.000 0.869 232 T HN 0.519 nan 8.240 nan 0.000 0.466 233 A N -0.177 122.674 122.820 0.052 0.000 2.275 233 A HA 0.550 4.870 4.320 -0.000 0.000 0.212 233 A C 1.696 179.314 177.584 0.056 0.000 1.201 233 A CA 0.071 52.136 52.037 0.047 0.000 0.843 233 A CB -0.166 18.853 19.000 0.032 0.000 0.873 233 A HN 0.423 nan 8.150 nan 0.000 0.492 234 L N -2.297 118.975 121.223 0.080 0.000 2.878 234 L HA 0.201 4.540 4.340 -0.000 0.000 0.253 234 L C 1.965 178.975 176.870 0.233 0.000 1.135 234 L CA 0.646 55.558 54.840 0.120 0.000 0.943 234 L CB -0.109 41.989 42.059 0.065 0.000 1.307 234 L HN 0.158 nan 8.230 nan 0.000 0.545 235 V N 0.206 120.217 119.914 0.163 0.000 2.490 235 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 235 V C 2.021 178.196 176.094 0.134 0.000 1.061 235 V CA 2.051 64.439 62.300 0.146 0.000 1.064 235 V CB -0.174 31.704 31.823 0.093 0.000 0.670 235 V HN 0.573 nan 8.190 nan 0.000 0.461 236 N N -1.435 117.345 118.700 0.134 0.000 2.188 236 N HA -0.228 4.512 4.740 -0.000 0.000 0.184 236 N C 1.619 177.207 175.510 0.130 0.000 1.018 236 N CA 1.523 54.636 53.050 0.105 0.000 0.858 236 N CB -0.274 38.269 38.487 0.094 0.000 0.989 236 N HN 0.754 nan 8.380 nan 0.000 0.426 237 W N 2.048 123.355 121.300 0.012 0.000 2.355 237 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 237 W C 1.802 178.328 176.519 0.011 0.000 1.206 237 W CA 0.815 58.166 57.345 0.011 0.000 1.284 237 W CB -0.519 28.948 29.460 0.012 0.000 1.145 237 W HN -0.268 nan 8.180 nan 0.000 0.502 238 V N 1.463 121.421 119.914 0.074 0.000 2.287 238 V HA -0.379 3.741 4.120 -0.000 0.000 0.248 238 V C 2.648 178.596 176.094 -0.242 0.000 1.053 238 V CA 2.314 64.499 62.300 -0.193 0.000 1.027 238 V CB -1.151 30.729 31.823 0.094 0.000 0.646 238 V HN 0.241 nan 8.190 nan 0.000 0.447 239 Q N -0.241 119.496 119.800 -0.104 0.000 2.050 239 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 239 Q C 2.301 178.220 176.000 -0.134 0.000 0.980 239 Q CA 1.833 57.582 55.803 -0.091 0.000 0.840 239 Q CB -0.476 28.242 28.738 -0.033 0.000 0.898 239 Q HN 0.736 nan 8.270 nan 0.000 0.424 240 Q N -0.415 119.295 119.800 -0.150 0.000 2.096 240 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 240 Q C 2.079 177.942 176.000 -0.229 0.000 0.982 240 Q CA 1.859 57.571 55.803 -0.152 0.000 0.850 240 Q CB -0.178 28.490 28.738 -0.116 0.000 0.901 240 Q HN 0.345 nan 8.270 nan 0.000 0.422 241 T N 1.136 115.445 114.554 -0.409 0.000 2.821 241 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 241 T C 1.758 176.298 174.700 -0.268 0.000 1.046 241 T CA 0.805 62.643 62.100 -0.437 0.000 1.139 241 T CB -0.084 68.298 68.868 -0.809 0.000 0.871 241 T HN 0.185 nan 8.240 nan 0.000 0.454 242 L N 0.637 121.723 121.223 -0.229 0.000 2.156 242 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 242 L C 2.934 179.743 176.870 -0.101 0.000 1.095 242 L CA 1.054 55.809 54.840 -0.140 0.000 0.770 242 L CB -0.670 41.324 42.059 -0.108 0.000 0.914 242 L HN 0.235 nan 8.230 nan 0.000 0.439 243 A N -0.295 122.465 122.820 -0.100 0.000 2.119 243 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 243 A C 2.186 179.731 177.584 -0.065 0.000 1.152 243 A CA 1.223 53.218 52.037 -0.070 0.000 0.708 243 A CB -0.236 18.728 19.000 -0.059 0.000 0.805 243 A HN 0.368 nan 8.150 nan 0.000 0.460 244 A N -1.009 121.761 122.820 -0.083 0.000 2.288 244 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 244 A C 0.672 178.219 177.584 -0.063 0.000 1.199 244 A CA -0.181 51.816 52.037 -0.068 0.000 0.891 244 A CB 0.174 19.129 19.000 -0.074 0.000 0.923 244 A HN 0.464 nan 8.150 nan 0.000 0.500 245 N N 0.000 118.656 118.700 -0.073 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 245 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667