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 1hja_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 0.000 177.585 177.584 0.001 0.000 1.274 149 A CA 0.000 52.038 52.037 0.001 0.000 0.836 149 A CB 0.000 19.000 19.000 0.000 0.000 0.831 150 N N 0.623 119.324 118.700 0.002 0.000 2.451 150 N HA 0.177 4.917 4.740 0.001 0.000 0.264 150 N C -0.269 175.242 175.510 0.001 0.000 1.167 150 N CA 0.134 53.185 53.050 0.002 0.000 0.898 150 N CB 0.767 39.256 38.487 0.003 0.000 1.176 150 N HN 0.442 nan 8.380 nan 0.000 0.507 151 T N 2.562 117.116 114.554 -0.000 0.000 2.743 151 T HA 0.248 4.598 4.350 0.001 0.000 0.293 151 T C -2.062 172.636 174.700 -0.002 0.000 0.945 151 T CA -1.125 60.974 62.100 -0.001 0.000 1.030 151 T CB 0.964 69.831 68.868 -0.002 0.000 0.912 151 T HN 0.134 nan 8.240 nan 0.000 0.483 152 P HA 0.323 nan 4.420 nan 0.000 0.276 152 P C 0.104 177.401 177.300 -0.005 0.000 1.230 152 P CA -0.405 62.693 63.100 -0.004 0.000 0.776 152 P CB 1.193 32.889 31.700 -0.005 0.000 0.888 153 D N 1.521 121.917 120.400 -0.005 0.000 2.149 153 D HA -0.025 4.615 4.640 0.001 0.000 0.201 153 D C 0.707 177.003 176.300 -0.008 0.000 0.972 153 D CA 1.140 55.136 54.000 -0.006 0.000 0.835 153 D CB 0.336 41.133 40.800 -0.005 0.000 0.966 153 D HN 0.418 nan 8.370 nan 0.000 0.476 154 R N 0.332 120.827 120.500 -0.009 0.000 2.540 154 R HA 0.347 4.688 4.340 0.001 0.000 0.287 154 R C -0.334 175.957 176.300 -0.014 0.000 0.980 154 R CA -1.104 54.989 56.100 -0.011 0.000 0.966 154 R CB 1.523 31.816 30.300 -0.011 0.000 1.106 154 R HN -0.049 nan 8.270 nan 0.000 0.480 155 L N 2.729 123.941 121.223 -0.019 0.000 2.559 155 L HA -0.064 4.276 4.340 0.001 0.000 0.274 155 L C -0.270 176.584 176.870 -0.027 0.000 1.205 155 L CA 1.039 55.864 54.840 -0.024 0.000 0.907 155 L CB 0.277 42.318 42.059 -0.031 0.000 1.153 155 L HN 0.419 nan 8.230 nan 0.000 0.490 156 Q N 4.589 124.373 119.800 -0.025 0.000 2.193 156 Q HA 0.463 4.804 4.340 0.001 0.000 0.246 156 Q C -0.920 175.059 176.000 -0.035 0.000 0.959 156 Q CA -0.472 55.316 55.803 -0.025 0.000 0.904 156 Q CB 1.864 30.592 28.738 -0.016 0.000 1.238 156 Q HN 0.777 nan 8.270 nan 0.000 0.469 157 Q N -1.042 118.736 119.800 -0.037 0.000 2.377 157 Q HA 0.854 5.194 4.340 0.001 0.000 0.279 157 Q C -1.888 174.092 176.000 -0.033 0.000 1.049 157 Q CA -1.084 54.689 55.803 -0.050 0.000 0.825 157 Q CB 2.129 30.821 28.738 -0.077 0.000 1.401 157 Q HN 0.530 nan 8.270 nan 0.000 0.404 158 A N 1.300 124.102 122.820 -0.031 0.000 2.520 158 A HA 0.725 5.045 4.320 0.001 0.000 0.298 158 A C -1.167 176.407 177.584 -0.016 0.000 1.051 158 A CA -0.692 51.336 52.037 -0.015 0.000 0.690 158 A CB 2.337 21.336 19.000 -0.002 0.000 1.281 158 A HN 0.609 nan 8.150 nan 0.000 0.402 159 S N 1.346 117.043 115.700 -0.004 0.000 2.462 159 S HA 0.782 5.252 4.470 0.001 0.000 0.294 159 S C -0.364 174.236 174.600 0.001 0.000 1.144 159 S CA -0.518 57.685 58.200 0.005 0.000 1.088 159 S CB 0.654 63.867 63.200 0.022 0.000 1.009 159 S HN 1.070 nan 8.310 nan 0.000 0.484 160 L N 0.837 122.055 121.223 -0.008 0.000 2.518 160 L HA 0.818 5.158 4.340 0.001 0.000 0.257 160 L C -2.981 173.872 176.870 -0.030 0.000 0.980 160 L CA -1.999 52.829 54.840 -0.019 0.000 0.837 160 L CB 1.650 43.694 42.059 -0.025 0.000 1.410 160 L HN 0.364 nan 8.230 nan 0.000 0.410 161 P HA 0.439 nan 4.420 nan 0.000 0.284 161 P C -1.016 176.257 177.300 -0.046 0.000 1.258 161 P CA -0.564 62.520 63.100 -0.028 0.000 0.824 161 P CB 2.032 33.725 31.700 -0.012 0.000 1.038 162 L N 2.119 123.315 121.223 -0.045 0.000 2.380 162 L HA 0.251 4.591 4.340 0.001 0.000 0.273 162 L C 0.696 177.553 176.870 -0.022 0.000 1.138 162 L CA -0.644 54.166 54.840 -0.051 0.000 0.832 162 L CB 0.347 42.378 42.059 -0.047 0.000 1.124 162 L HN 0.316 nan 8.230 nan 0.000 0.454 163 L N 2.146 123.362 121.223 -0.013 0.000 2.375 163 L HA 0.341 4.681 4.340 0.001 0.000 0.268 163 L C 0.410 177.296 176.870 0.026 0.000 1.058 163 L CA 0.041 54.891 54.840 0.016 0.000 0.803 163 L CB 1.923 43.999 42.059 0.029 0.000 1.212 163 L HN 0.685 nan 8.230 nan 0.000 0.451 164 S N 0.063 115.788 115.700 0.041 0.000 2.537 164 S HA 0.201 4.672 4.470 0.001 0.000 0.275 164 S C 0.776 175.414 174.600 0.063 0.000 1.272 164 S CA -0.595 57.631 58.200 0.042 0.000 1.050 164 S CB 0.607 63.830 63.200 0.039 0.000 0.961 164 S HN 0.697 nan 8.310 nan 0.000 0.496 165 N N 2.088 120.824 118.700 0.061 0.000 2.182 165 N HA -0.169 4.572 4.740 0.001 0.000 0.192 165 N C 1.124 176.693 175.510 0.098 0.000 1.007 165 N CA 1.863 54.961 53.050 0.080 0.000 0.873 165 N CB -0.218 38.309 38.487 0.068 0.000 0.998 165 N HN 0.737 nan 8.380 nan 0.000 0.436 166 T N 0.704 115.306 114.554 0.080 0.000 2.770 166 T HA -0.011 4.339 4.350 0.001 0.000 0.263 166 T C 1.532 176.287 174.700 0.092 0.000 1.039 166 T CA 0.622 62.767 62.100 0.076 0.000 1.142 166 T CB -0.149 68.750 68.868 0.052 0.000 0.868 166 T HN 0.270 nan 8.240 nan 0.000 0.435 167 N N 0.749 119.508 118.700 0.098 0.000 2.289 167 N HA -0.072 4.668 4.740 0.001 0.000 0.184 167 N C 2.070 177.724 175.510 0.239 0.000 1.016 167 N CA 0.623 53.752 53.050 0.131 0.000 0.872 167 N CB -0.547 38.013 38.487 0.121 0.000 0.973 167 N HN 0.361 nan 8.380 nan 0.000 0.433 168 c N 1.502 120.232 118.600 0.217 0.000 2.457 168 c HA 0.069 4.639 4.570 0.001 0.000 0.278 168 c C 2.218 176.514 174.090 0.342 0.000 1.309 168 c CA 0.486 56.988 56.329 0.289 0.000 1.735 168 c CB -0.655 41.977 42.510 0.203 0.000 1.992 168 c HN 0.344 nan 8.230 nan 0.000 0.493 169 K N 0.306 120.845 120.400 0.231 0.000 2.515 169 K HA -0.044 4.276 4.320 0.001 0.000 0.196 169 K C 1.726 178.399 176.600 0.122 0.000 1.038 169 K CA 0.657 57.063 56.287 0.198 0.000 0.967 169 K CB 0.035 32.619 32.500 0.139 0.000 0.780 169 K HN 0.475 nan 8.250 nan 0.000 0.483 170 K N -0.258 120.186 120.400 0.074 0.000 2.432 170 K HA -0.069 4.251 4.320 0.001 0.000 0.196 170 K C 1.059 177.473 176.600 -0.310 0.000 1.038 170 K CA 1.154 57.360 56.287 -0.135 0.000 0.986 170 K CB 0.097 32.450 32.500 -0.246 0.000 0.782 170 K HN 0.287 nan 8.250 nan 0.000 0.485 171 Y N -2.098 118.121 120.300 -0.135 0.000 2.569 171 Y HA 0.053 4.603 4.550 0.000 0.000 0.278 171 Y C 1.888 177.526 175.900 -0.437 0.000 1.130 171 Y CA -0.008 57.864 58.100 -0.381 0.000 1.280 171 Y CB -0.332 37.768 38.460 -0.600 0.000 1.379 171 Y HN -0.027 nan 8.280 nan 0.000 0.508 172 W N 0.316 121.780 121.300 0.273 0.000 2.942 172 W HA 0.327 4.987 4.660 0.001 0.000 0.263 172 W C 1.909 178.533 176.519 0.175 0.000 1.296 172 W CA 0.790 58.279 57.345 0.239 0.000 1.504 172 W CB -0.328 29.309 29.460 0.295 0.000 1.096 172 W HN 0.293 nan 8.180 nan 0.000 0.639 173 G N 1.745 110.719 108.800 0.290 0.000 2.672 173 G HA2 -0.548 3.412 3.960 0.001 0.000 0.332 173 G HA3 -0.548 3.412 3.960 0.001 0.000 0.332 173 G C 1.207 176.223 174.900 0.193 0.000 1.213 173 G CA 2.737 47.950 45.100 0.188 0.000 0.980 173 G HN 0.273 nan 8.290 nan 0.000 0.548 174 T N -0.571 114.078 114.554 0.159 0.000 2.833 174 T HA -0.033 4.317 4.350 0.001 0.000 0.269 174 T C 2.087 176.872 174.700 0.143 0.000 1.054 174 T CA 2.027 64.201 62.100 0.123 0.000 1.135 174 T CB -0.247 68.672 68.868 0.084 0.000 0.869 174 T HN 0.574 nan 8.240 nan 0.000 0.466 175 K N 1.065 121.592 120.400 0.212 0.000 2.074 175 K HA -0.000 4.320 4.320 0.001 0.000 0.209 175 K C 1.065 177.814 176.600 0.248 0.000 1.048 175 K CA 0.563 56.974 56.287 0.206 0.000 0.926 175 K CB -0.667 32.057 32.500 0.374 0.000 0.713 175 K HN 0.424 nan 8.250 nan 0.000 0.444 176 I N 3.367 124.112 120.570 0.291 0.000 2.581 176 I HA -0.039 4.132 4.170 0.001 0.000 0.285 176 I C 0.750 176.957 176.117 0.150 0.000 1.129 176 I CA 0.236 61.677 61.300 0.235 0.000 1.397 176 I CB -0.082 38.051 38.000 0.221 0.000 1.399 176 I HN -0.042 nan 8.210 nan 0.000 0.537 177 K N 5.285 125.763 120.400 0.129 0.000 2.288 177 K HA 0.346 4.666 4.320 0.001 0.000 0.234 177 K C 0.689 177.331 176.600 0.069 0.000 1.037 177 K CA -0.745 55.591 56.287 0.081 0.000 0.914 177 K CB 1.072 33.608 32.500 0.059 0.000 1.197 177 K HN 0.350 nan 8.250 nan 0.000 0.471 178 D N 0.511 120.940 120.400 0.048 0.000 2.277 178 D HA -0.049 4.591 4.640 0.001 0.000 0.208 178 D C 0.691 177.012 176.300 0.035 0.000 0.962 178 D CA 0.689 54.713 54.000 0.040 0.000 0.865 178 D CB 0.337 41.155 40.800 0.031 0.000 0.939 178 D HN 0.487 nan 8.370 nan 0.000 0.510 179 A N 0.415 123.253 122.820 0.031 0.000 2.411 179 A HA 0.243 4.563 4.320 0.001 0.000 0.251 179 A C 0.606 178.213 177.584 0.038 0.000 1.317 179 A CA -0.004 52.047 52.037 0.023 0.000 0.904 179 A CB -0.270 18.729 19.000 -0.002 0.000 0.993 179 A HN 0.065 nan 8.150 nan 0.000 0.504 180 M N -0.406 119.225 119.600 0.050 0.000 2.530 180 M HA 0.625 5.105 4.480 0.001 0.000 0.307 180 M C -0.965 175.359 176.300 0.039 0.000 1.161 180 M CA -0.379 54.952 55.300 0.052 0.000 0.903 180 M CB 2.595 35.243 32.600 0.081 0.000 1.711 180 M HN 0.224 nan 8.290 nan 0.000 0.451 181 I N 0.932 121.522 120.570 0.033 0.000 2.656 181 I HA 0.536 4.706 4.170 0.001 0.000 0.292 181 I C -1.379 174.761 176.117 0.039 0.000 1.144 181 I CA -0.471 60.846 61.300 0.028 0.000 1.038 181 I CB 1.477 39.485 38.000 0.013 0.000 1.244 181 I HN 0.801 nan 8.210 nan 0.000 0.420 182 c N 5.672 124.284 118.600 0.020 0.000 2.351 182 c HA 1.013 5.584 4.570 0.001 0.000 0.359 182 c C 0.292 174.376 174.090 -0.010 0.000 1.193 182 c CA -0.240 56.107 56.329 0.031 0.000 2.270 182 c CB 0.722 43.248 42.510 0.027 0.000 2.369 182 c HN 0.873 nan 8.230 nan 0.000 0.553 183 A N 0.801 123.629 122.820 0.014 0.000 2.605 183 A HA 0.885 5.205 4.320 0.001 0.000 0.294 183 A C -0.204 177.384 177.584 0.007 0.000 1.062 183 A CA 0.447 52.445 52.037 -0.066 0.000 0.682 183 A CB 0.731 19.555 19.000 -0.294 0.000 1.278 183 A HN 2.644 nan 8.150 nan 0.000 0.410 184 G N -0.044 108.742 108.800 -0.023 0.000 2.418 184 G HA2 0.523 4.483 3.960 0.001 0.000 0.206 184 G HA3 0.523 4.483 3.960 0.001 0.000 0.206 184 G C 0.739 175.613 174.900 -0.045 0.000 1.202 184 G CA 1.528 46.621 45.100 -0.012 0.000 1.061 184 G HN 2.739 nan 8.290 nan 0.000 0.563 185 A N -2.250 120.536 122.820 -0.056 0.000 2.887 185 A HA 0.115 4.435 4.320 0.001 0.000 0.257 185 A C 1.587 179.153 177.584 -0.030 0.000 1.372 185 A CA 2.566 54.552 52.037 -0.086 0.000 0.879 185 A CB -2.181 16.698 19.000 -0.201 0.000 1.082 185 A HN 2.628 nan 8.150 nan 0.000 0.703 186 S N -2.206 113.485 115.700 -0.014 0.000 2.663 186 S HA 0.512 4.982 4.470 0.001 0.000 0.243 186 S C 1.748 176.350 174.600 0.004 0.000 1.009 186 S CA 1.046 59.245 58.200 -0.001 0.000 0.988 186 S CB 0.373 63.572 63.200 -0.001 0.000 0.896 186 S HN 2.458 nan 8.310 nan 0.000 0.502 187 G N 0.586 109.388 108.800 0.004 0.000 2.195 187 G HA2 -0.212 3.748 3.960 0.001 0.000 0.224 187 G HA3 -0.212 3.748 3.960 0.001 0.000 0.224 187 G C 0.063 174.968 174.900 0.008 0.000 0.990 187 G CA 0.020 45.125 45.100 0.007 0.000 0.639 187 G HN 1.583 nan 8.290 nan 0.000 0.514 188 V N -2.476 117.443 119.914 0.008 0.000 3.046 188 V HA 0.993 5.113 4.120 0.001 0.000 0.316 188 V C -0.142 175.963 176.094 0.019 0.000 1.104 188 V CA 0.039 62.347 62.300 0.012 0.000 1.006 188 V CB 1.929 33.759 31.823 0.012 0.000 1.058 188 V HN 1.489 nan 8.190 nan 0.000 0.440 189 S N 0.883 116.597 115.700 0.024 0.000 2.567 189 S HA 0.635 5.106 4.470 0.001 0.000 0.270 189 S C -0.783 173.833 174.600 0.026 0.000 1.152 189 S CA -0.344 57.874 58.200 0.029 0.000 0.835 189 S CB 1.994 65.206 63.200 0.020 0.000 1.115 189 S HN 1.216 nan 8.310 nan 0.000 0.459 190 S N 1.562 117.273 115.700 0.018 0.000 2.554 190 S HA 0.709 5.179 4.470 0.001 0.000 0.278 190 S C -0.303 174.283 174.600 -0.023 0.000 1.242 190 S CA -0.446 57.751 58.200 -0.005 0.000 1.051 190 S CB 1.050 64.221 63.200 -0.048 0.000 0.986 190 S HN 0.777 nan 8.310 nan 0.000 0.502 191 c N 2.393 120.983 118.600 -0.016 0.000 3.256 191 c HA 0.605 5.175 4.570 0.001 0.000 0.361 191 c C -0.595 173.486 174.090 -0.014 0.000 1.665 191 c CA -0.951 55.372 56.329 -0.010 0.000 1.445 191 c CB 0.866 43.376 42.510 0.001 0.000 2.144 191 c HN 0.844 nan 8.230 nan 0.000 0.448 192 M N 2.164 121.760 119.600 -0.006 0.000 2.327 192 M HA 0.351 4.831 4.480 0.001 0.000 0.353 192 M C 1.132 177.428 176.300 -0.008 0.000 1.539 192 M CA 1.714 57.010 55.300 -0.007 0.000 1.039 192 M CB -0.385 32.214 32.600 -0.001 0.000 1.967 192 M HN 1.035 nan 8.290 nan 0.000 0.459 193 G N 1.876 110.669 108.800 -0.010 0.000 2.253 193 G HA2 -0.185 3.775 3.960 0.001 0.000 0.209 193 G HA3 -0.185 3.775 3.960 0.001 0.000 0.209 193 G C 0.750 175.644 174.900 -0.010 0.000 0.997 193 G CA 0.015 45.110 45.100 -0.008 0.000 0.640 193 G HN 0.601 nan 8.290 nan 0.000 0.496 194 D N 0.959 121.350 120.400 -0.015 0.000 2.305 194 D HA 0.177 4.818 4.640 0.001 0.000 0.206 194 D C 1.490 177.778 176.300 -0.020 0.000 0.974 194 D CA 0.760 54.752 54.000 -0.015 0.000 0.871 194 D CB 0.044 40.834 40.800 -0.016 0.000 0.947 194 D HN 0.321 nan 8.370 nan 0.000 0.516 195 S N -0.668 115.013 115.700 -0.031 0.000 2.571 195 S HA 0.204 4.674 4.470 0.001 0.000 0.298 195 S C 1.530 176.123 174.600 -0.013 0.000 1.280 195 S CA 1.048 59.227 58.200 -0.034 0.000 1.052 195 S CB 0.632 63.815 63.200 -0.028 0.000 0.799 195 S HN 0.501 nan 8.310 nan 0.000 0.501 196 G N 2.108 110.904 108.800 -0.007 0.000 2.234 196 G HA2 -0.212 3.748 3.960 0.001 0.000 0.260 196 G HA3 -0.212 3.748 3.960 0.001 0.000 0.260 196 G C 0.445 175.360 174.900 0.024 0.000 0.987 196 G CA 0.184 45.291 45.100 0.012 0.000 0.625 196 G HN 1.143 nan 8.290 nan 0.000 0.532 197 G N 0.573 109.388 108.800 0.024 0.000 2.616 197 G HA2 0.633 4.593 3.960 0.001 0.000 0.268 197 G HA3 0.633 4.593 3.960 0.001 0.000 0.268 197 G C -1.884 173.052 174.900 0.059 0.000 1.213 197 G CA -0.277 44.842 45.100 0.032 0.000 0.926 197 G HN 0.365 nan 8.290 nan 0.000 0.523 198 P HA 0.325 nan 4.420 nan 0.000 0.284 198 P C -1.171 176.154 177.300 0.042 0.000 1.258 198 P CA -0.579 62.548 63.100 0.045 0.000 0.824 198 P CB 2.041 33.747 31.700 0.010 0.000 1.038 199 L N 4.494 125.730 121.223 0.021 0.000 2.353 199 L HA 0.366 4.706 4.340 0.001 0.000 0.270 199 L C -0.756 176.099 176.870 -0.025 0.000 1.003 199 L CA -0.851 53.940 54.840 -0.082 0.000 0.862 199 L CB 0.864 42.744 42.059 -0.298 0.000 1.221 199 L HN 0.193 nan 8.230 nan 0.000 0.430 200 V N 1.701 121.629 119.914 0.023 0.000 2.581 200 V HA 0.817 4.937 4.120 0.001 0.000 0.303 200 V C -0.188 176.099 176.094 0.323 0.000 1.041 200 V CA -0.552 61.846 62.300 0.164 0.000 0.907 200 V CB 1.131 33.071 31.823 0.194 0.000 0.994 200 V HN 0.799 nan 8.190 nan 0.000 0.442 201 C N 3.751 123.215 119.300 0.272 0.000 2.707 201 C HA 0.622 5.083 4.460 0.001 0.000 0.313 201 C C 0.030 174.996 174.990 -0.040 0.000 1.209 201 C CA -1.000 58.113 59.018 0.158 0.000 1.635 201 C CB 1.766 29.526 27.740 0.034 0.000 2.206 201 C HN 0.916 nan 8.230 nan 0.000 0.485 202 K N 2.023 122.212 120.400 -0.352 0.000 2.298 202 K HA 0.309 4.629 4.320 0.001 0.000 0.280 202 K C -0.369 176.069 176.600 -0.270 0.000 1.032 202 K CA 0.252 56.210 56.287 -0.550 0.000 0.958 202 K CB 0.542 32.623 32.500 -0.698 0.000 0.978 202 K HN 0.522 nan 8.250 nan 0.000 0.472 203 K N 3.084 123.345 120.400 -0.232 0.000 2.740 203 K HA 0.104 4.424 4.320 0.001 0.000 0.246 203 K C -1.014 175.509 176.600 -0.127 0.000 1.021 203 K CA -0.422 55.784 56.287 -0.135 0.000 1.021 203 K CB 0.664 33.117 32.500 -0.078 0.000 1.233 203 K HN 0.565 nan 8.250 nan 0.000 0.497 204 N N 1.339 119.965 118.700 -0.123 0.000 2.780 204 N HA -0.190 4.550 4.740 0.001 0.000 0.248 204 N C 0.619 176.057 175.510 -0.119 0.000 1.102 204 N CA 1.459 54.449 53.050 -0.099 0.000 0.697 204 N CB -1.437 37.011 38.487 -0.066 0.000 1.028 204 N HN 1.023 nan 8.380 nan 0.000 0.554 205 G N -2.246 106.445 108.800 -0.181 0.000 2.168 205 G HA2 -0.070 3.890 3.960 0.001 0.000 0.263 205 G HA3 -0.070 3.890 3.960 0.001 0.000 0.263 205 G C 0.154 174.925 174.900 -0.214 0.000 0.977 205 G CA 0.851 45.831 45.100 -0.199 0.000 0.659 205 G HN 1.378 nan 8.290 nan 0.000 0.533 206 A N -0.583 122.113 122.820 -0.206 0.000 2.318 206 A HA 0.650 4.971 4.320 0.001 0.000 0.317 206 A C -0.188 177.301 177.584 -0.159 0.000 1.159 206 A CA -0.694 51.272 52.037 -0.119 0.000 0.799 206 A CB 0.696 19.674 19.000 -0.036 0.000 1.194 206 A HN 0.563 nan 8.150 nan 0.000 0.479 207 W N 1.895 123.191 121.300 -0.006 0.000 2.251 207 W HA 0.401 5.061 4.660 0.001 0.000 0.327 207 W C 0.304 176.819 176.519 -0.007 0.000 1.361 207 W CA 0.836 58.176 57.345 -0.009 0.000 1.234 207 W CB 1.075 30.530 29.460 -0.008 0.000 1.212 207 W HN 0.572 nan 8.180 nan 0.000 0.557 208 T N 4.537 119.214 114.554 0.205 0.000 2.841 208 T HA 0.274 4.625 4.350 0.001 0.000 0.283 208 T C -0.935 173.837 174.700 0.121 0.000 1.000 208 T CA -0.846 61.326 62.100 0.119 0.000 0.977 208 T CB 1.204 70.100 68.868 0.047 0.000 0.979 208 T HN 0.112 nan 8.240 nan 0.000 0.446 209 L N 4.940 126.218 121.223 0.091 0.000 2.515 209 L HA 0.240 4.580 4.340 0.001 0.000 0.281 209 L C 0.818 177.720 176.870 0.053 0.000 1.131 209 L CA 0.535 55.418 54.840 0.072 0.000 0.905 209 L CB -0.057 42.041 42.059 0.066 0.000 1.246 209 L HN 0.602 nan 8.230 nan 0.000 0.463 210 V N 4.055 123.991 119.914 0.037 0.000 3.125 210 V HA 0.440 4.560 4.120 0.001 0.000 0.249 210 V C 1.063 177.162 176.094 0.008 0.000 1.113 210 V CA 0.831 63.139 62.300 0.013 0.000 1.106 210 V CB -0.060 31.756 31.823 -0.012 0.000 0.768 210 V HN 0.845 nan 8.190 nan 0.000 0.468 211 G N -0.738 108.069 108.800 0.012 0.000 2.684 211 G HA2 0.702 4.663 3.960 0.001 0.000 0.290 211 G HA3 0.702 4.663 3.960 0.001 0.000 0.290 211 G C -1.790 173.188 174.900 0.130 0.000 1.425 211 G CA -0.551 44.587 45.100 0.063 0.000 0.822 211 G HN 0.004 nan 8.290 nan 0.000 0.482 212 I N 0.625 121.312 120.570 0.194 0.000 2.499 212 I HA 0.263 4.434 4.170 0.001 0.000 0.288 212 I C 0.042 176.245 176.117 0.143 0.000 1.048 212 I CA -1.064 60.328 61.300 0.153 0.000 1.062 212 I CB 2.366 40.414 38.000 0.080 0.000 1.238 212 I HN 0.196 nan 8.210 nan 0.000 0.426 213 V N 5.093 125.062 119.914 0.092 0.000 2.539 213 V HA -0.058 4.062 4.120 0.001 0.000 0.300 213 V C 0.822 176.797 176.094 -0.199 0.000 1.019 213 V CA 0.874 63.060 62.300 -0.190 0.000 1.160 213 V CB 0.680 32.438 31.823 -0.108 0.000 0.901 213 V HN 0.981 nan 8.190 nan 0.000 0.481 214 S N 5.017 120.512 115.700 -0.340 0.000 3.393 214 S HA 0.377 4.848 4.470 0.001 0.000 0.209 214 S C 0.015 174.595 174.600 -0.035 0.000 0.897 214 S CA 0.029 58.154 58.200 -0.126 0.000 0.825 214 S CB 0.527 63.704 63.200 -0.038 0.000 0.898 214 S HN 0.877 nan 8.310 nan 0.000 0.615 215 W N 0.002 121.104 121.300 -0.329 0.000 3.018 215 W HA 0.668 5.328 4.660 0.000 0.000 0.382 215 W C -0.064 176.239 176.519 -0.361 0.000 1.161 215 W CA -0.353 56.808 57.345 -0.307 0.000 1.144 215 W CB 0.244 29.526 29.460 -0.297 0.000 1.499 215 W HN 0.670 nan 8.180 nan 0.000 0.596 216 G N 0.212 108.998 108.800 -0.024 0.000 2.399 216 G HA2 0.245 4.206 3.960 0.001 0.000 0.256 216 G HA3 0.245 4.206 3.960 0.001 0.000 0.256 216 G C -1.283 173.724 174.900 0.179 0.000 1.236 216 G CA -0.365 44.620 45.100 -0.193 0.000 0.914 216 G HN 0.629 nan 8.290 nan 0.000 0.482 217 S N -0.263 115.630 115.700 0.322 0.000 2.563 217 S HA 0.350 4.820 4.470 0.001 0.000 0.284 217 S C 1.918 176.642 174.600 0.205 0.000 1.331 217 S CA 0.753 59.171 58.200 0.364 0.000 1.047 217 S CB 0.717 64.067 63.200 0.251 0.000 0.859 217 S HN 1.570 nan 8.310 nan 0.000 0.514 218 S N 2.051 117.865 115.700 0.189 0.000 2.481 218 S HA -0.057 4.414 4.470 0.001 0.000 0.231 218 S C 1.324 175.972 174.600 0.079 0.000 0.996 218 S CA 0.980 59.248 58.200 0.114 0.000 0.942 218 S CB -0.452 62.809 63.200 0.101 0.000 0.768 218 S HN 0.891 nan 8.310 nan 0.000 0.520 219 T N -2.775 111.828 114.554 0.083 0.000 3.132 219 T HA 0.311 4.661 4.350 0.001 0.000 0.274 219 T C 0.437 175.168 174.700 0.052 0.000 1.011 219 T CA 0.060 62.194 62.100 0.057 0.000 0.899 219 T CB -1.183 67.716 68.868 0.051 0.000 1.089 219 T HN 0.443 nan 8.240 nan 0.000 0.543 220 c N 1.869 120.506 118.600 0.062 0.000 4.067 220 c HA -0.127 4.443 4.570 0.001 0.000 0.305 220 c C 0.863 174.980 174.090 0.046 0.000 1.305 220 c CA 0.157 56.515 56.329 0.048 0.000 2.111 220 c CB -3.289 39.238 42.510 0.028 0.000 1.339 220 c HN 0.864 nan 8.230 nan 0.000 0.668 221 S N 0.813 116.550 115.700 0.061 0.000 2.498 221 S HA 0.347 4.817 4.470 0.001 0.000 0.281 221 S C 1.528 176.147 174.600 0.031 0.000 1.265 221 S CA 0.483 58.711 58.200 0.046 0.000 1.071 221 S CB 0.758 63.989 63.200 0.052 0.000 0.894 221 S HN 0.954 nan 8.310 nan 0.000 0.491 222 T N 1.551 116.118 114.554 0.021 0.000 3.072 222 T HA -0.061 4.290 4.350 0.001 0.000 0.266 222 T C 1.451 176.152 174.700 0.002 0.000 1.127 222 T CA 0.939 63.046 62.100 0.012 0.000 1.107 222 T CB -0.368 68.508 68.868 0.013 0.000 0.910 222 T HN 0.663 nan 8.240 nan 0.000 0.513 223 S N -0.570 115.132 115.700 0.003 0.000 2.557 223 S HA 0.266 4.736 4.470 0.001 0.000 0.223 223 S C 0.548 175.122 174.600 -0.045 0.000 0.969 223 S CA -0.567 57.633 58.200 0.000 0.000 0.927 223 S CB 0.053 63.270 63.200 0.028 0.000 0.806 223 S HN 0.385 nan 8.310 nan 0.000 0.489 224 T N 3.405 117.913 114.554 -0.077 0.000 2.888 224 T HA 0.619 4.969 4.350 0.001 0.000 0.284 224 T C -3.122 171.467 174.700 -0.184 0.000 1.017 224 T CA -2.153 59.828 62.100 -0.199 0.000 1.022 224 T CB 1.332 70.175 68.868 -0.042 0.000 1.013 224 T HN 0.023 nan 8.240 nan 0.000 0.465 225 P HA 0.369 nan 4.420 nan 0.000 0.279 225 P C -0.438 176.891 177.300 0.048 0.000 1.239 225 P CA -0.283 62.745 63.100 -0.120 0.000 0.789 225 P CB 0.653 32.242 31.700 -0.186 0.000 0.933 226 G N 1.337 110.143 108.800 0.009 0.000 2.425 226 G HA2 0.489 4.450 3.960 0.001 0.000 0.302 226 G HA3 0.489 4.450 3.960 0.001 0.000 0.302 226 G C -0.922 173.809 174.900 -0.283 0.000 1.159 226 G CA -0.449 44.562 45.100 -0.149 0.000 0.865 226 G HN 0.336 nan 8.290 nan 0.000 0.515 227 V N 1.717 121.136 119.914 -0.824 0.000 2.398 227 V HA 0.429 4.550 4.120 0.001 0.000 0.286 227 V C -0.937 174.695 176.094 -0.769 0.000 1.026 227 V CA -0.712 61.054 62.300 -0.890 0.000 0.868 227 V CB 0.549 31.250 31.823 -1.869 0.000 0.982 227 V HN 0.597 nan 8.190 nan 0.000 0.443 228 Y N 1.710 121.817 120.300 -0.323 0.000 2.549 228 Y HA 0.744 5.295 4.550 0.001 0.000 0.339 228 Y C 0.544 176.384 175.900 -0.101 0.000 1.053 228 Y CA -1.169 56.828 58.100 -0.171 0.000 1.105 228 Y CB 1.580 39.972 38.460 -0.113 0.000 1.258 228 Y HN 0.694 nan 8.280 nan 0.000 0.478 229 A N 2.271 125.144 122.820 0.088 0.000 2.409 229 A HA 0.336 4.656 4.320 0.001 0.000 0.267 229 A C 0.251 177.877 177.584 0.070 0.000 1.127 229 A CA -0.578 51.495 52.037 0.060 0.000 0.795 229 A CB -0.082 18.940 19.000 0.037 0.000 1.061 229 A HN 0.788 nan 8.150 nan 0.000 0.502 230 R N 3.440 123.971 120.500 0.051 0.000 2.291 230 R HA 0.238 4.578 4.340 0.001 0.000 0.333 230 R C 0.483 176.808 176.300 0.042 0.000 1.082 230 R CA -0.272 55.854 56.100 0.043 0.000 0.948 230 R CB 0.276 30.597 30.300 0.035 0.000 1.009 230 R HN 0.578 nan 8.270 nan 0.000 0.460 231 V N 3.286 123.229 119.914 0.048 0.000 2.407 231 V HA -0.261 3.859 4.120 0.001 0.000 0.248 231 V C 2.405 178.533 176.094 0.058 0.000 1.055 231 V CA 2.369 64.704 62.300 0.058 0.000 1.049 231 V CB -0.558 31.302 31.823 0.061 0.000 0.662 231 V HN 0.947 nan 8.190 nan 0.000 0.455 232 T N -0.877 113.703 114.554 0.045 0.000 2.803 232 T HA -0.149 4.201 4.350 0.001 0.000 0.269 232 T C 1.767 176.495 174.700 0.047 0.000 1.052 232 T CA 1.473 63.599 62.100 0.043 0.000 1.136 232 T CB -0.418 68.468 68.868 0.031 0.000 0.864 232 T HN 0.480 nan 8.240 nan 0.000 0.467 233 A N 0.621 123.467 122.820 0.043 0.000 2.119 233 A HA 0.463 4.783 4.320 0.001 0.000 0.216 233 A C 2.064 179.680 177.584 0.052 0.000 1.152 233 A CA 0.496 52.557 52.037 0.041 0.000 0.708 233 A CB -0.398 18.619 19.000 0.029 0.000 0.805 233 A HN 0.572 nan 8.150 nan 0.000 0.460 234 L N -1.896 119.368 121.223 0.069 0.000 2.817 234 L HA 0.172 4.513 4.340 0.001 0.000 0.248 234 L C 1.851 178.839 176.870 0.196 0.000 1.133 234 L CA -0.010 54.894 54.840 0.106 0.000 0.935 234 L CB 0.541 42.633 42.059 0.054 0.000 1.266 234 L HN 0.137 nan 8.230 nan 0.000 0.535 235 V N 0.915 120.912 119.914 0.139 0.000 2.720 235 V HA -0.220 3.900 4.120 0.001 0.000 0.256 235 V C 2.019 178.188 176.094 0.124 0.000 1.082 235 V CA 1.832 64.210 62.300 0.129 0.000 1.101 235 V CB -0.221 31.651 31.823 0.082 0.000 0.693 235 V HN 0.526 nan 8.190 nan 0.000 0.479 236 N N -1.060 117.719 118.700 0.132 0.000 2.250 236 N HA -0.149 4.591 4.740 0.001 0.000 0.181 236 N C 1.302 176.892 175.510 0.134 0.000 1.017 236 N CA 1.526 54.640 53.050 0.105 0.000 0.866 236 N CB -0.461 38.081 38.487 0.091 0.000 0.985 236 N HN 0.784 nan 8.380 nan 0.000 0.429 237 W N 1.648 122.955 121.300 0.011 0.000 2.363 237 W HA -0.101 4.560 4.660 0.000 0.000 0.296 237 W C 1.653 178.178 176.519 0.010 0.000 1.212 237 W CA 0.900 58.252 57.345 0.010 0.000 1.260 237 W CB -0.248 29.218 29.460 0.011 0.000 1.131 237 W HN -0.228 nan 8.180 nan 0.000 0.530 238 V N 1.282 121.259 119.914 0.104 0.000 2.358 238 V HA -0.319 3.801 4.120 0.001 0.000 0.246 238 V C 2.556 178.549 176.094 -0.170 0.000 1.047 238 V CA 2.132 64.366 62.300 -0.111 0.000 1.035 238 V CB -0.947 30.939 31.823 0.106 0.000 0.658 238 V HN 0.236 nan 8.190 nan 0.000 0.452 239 Q N -0.224 119.532 119.800 -0.074 0.000 2.124 239 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 239 Q C 2.284 178.218 176.000 -0.110 0.000 0.977 239 Q CA 1.575 57.338 55.803 -0.068 0.000 0.850 239 Q CB -0.258 28.467 28.738 -0.022 0.000 0.901 239 Q HN 0.724 nan 8.270 nan 0.000 0.429 240 Q N -0.404 119.309 119.800 -0.145 0.000 2.123 240 Q HA -0.061 4.279 4.340 0.001 0.000 0.199 240 Q C 2.010 177.870 176.000 -0.233 0.000 0.966 240 Q CA 1.428 57.136 55.803 -0.158 0.000 0.845 240 Q CB -0.034 28.626 28.738 -0.131 0.000 0.907 240 Q HN 0.342 nan 8.270 nan 0.000 0.439 241 T N 1.538 115.855 114.554 -0.395 0.000 2.737 241 T HA -0.103 4.248 4.350 0.001 0.000 0.265 241 T C 1.838 176.388 174.700 -0.249 0.000 1.038 241 T CA 0.748 62.595 62.100 -0.422 0.000 1.144 241 T CB -0.188 68.238 68.868 -0.737 0.000 0.866 241 T HN 0.017 nan 8.240 nan 0.000 0.434 242 L N 1.282 122.378 121.223 -0.212 0.000 2.012 242 L HA -0.034 4.306 4.340 0.001 0.000 0.210 242 L C 2.816 179.629 176.870 -0.094 0.000 1.073 242 L CA 1.845 56.609 54.840 -0.126 0.000 0.748 242 L CB -1.164 40.839 42.059 -0.094 0.000 0.891 242 L HN 0.263 nan 8.230 nan 0.000 0.431 243 A N -1.038 121.727 122.820 -0.091 0.000 1.877 243 A HA -0.143 4.178 4.320 0.001 0.000 0.216 243 A C 2.467 180.013 177.584 -0.064 0.000 1.186 243 A CA 1.881 53.878 52.037 -0.066 0.000 0.620 243 A CB -1.041 17.924 19.000 -0.058 0.000 0.822 243 A HN 0.420 nan 8.150 nan 0.000 0.443 244 A N 0.096 122.867 122.820 -0.082 0.000 1.865 244 A HA -0.091 4.229 4.320 0.001 0.000 0.217 244 A C 1.340 178.887 177.584 -0.061 0.000 1.191 244 A CA 1.309 53.304 52.037 -0.071 0.000 0.623 244 A CB -0.488 18.459 19.000 -0.087 0.000 0.826 244 A HN 0.627 nan 8.150 nan 0.000 0.444 245 N N 0.000 118.656 118.700 -0.073 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 245 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667