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 1mtn_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 0.000 177.585 177.584 0.002 0.000 1.274 149 A CA 0.000 52.038 52.037 0.002 0.000 0.836 149 A CB 0.000 19.001 19.000 0.002 0.000 0.831 150 N N -0.194 118.507 118.700 0.002 0.000 2.143 150 N HA 0.156 4.896 4.740 0.000 0.000 0.222 150 N C -0.319 175.192 175.510 0.001 0.000 1.264 150 N CA 0.715 53.767 53.050 0.002 0.000 0.897 150 N CB 0.944 39.433 38.487 0.004 0.000 1.092 150 N HN 0.702 nan 8.380 nan 0.000 0.516 151 T N 2.050 116.604 114.554 0.001 0.000 2.860 151 T HA 0.432 4.782 4.350 0.000 0.000 0.299 151 T C -2.237 172.462 174.700 -0.001 0.000 1.045 151 T CA -0.560 61.539 62.100 -0.000 0.000 1.071 151 T CB 1.013 69.881 68.868 -0.000 0.000 0.985 151 T HN 0.026 nan 8.240 nan 0.000 0.537 152 P HA 0.535 nan 4.420 nan 0.000 0.305 152 P C -0.116 177.182 177.300 -0.004 0.000 1.390 152 P CA -0.692 62.406 63.100 -0.003 0.000 1.054 152 P CB 1.669 33.366 31.700 -0.004 0.000 1.335 153 D N 0.367 120.765 120.400 -0.004 0.000 2.194 153 D HA 0.008 4.648 4.640 0.000 0.000 0.204 153 D C 0.269 176.565 176.300 -0.006 0.000 0.964 153 D CA 1.074 55.072 54.000 -0.004 0.000 0.846 153 D CB 0.382 41.180 40.800 -0.003 0.000 0.962 153 D HN 0.344 nan 8.370 nan 0.000 0.490 154 R N 0.317 120.813 120.500 -0.007 0.000 2.589 154 R HA 0.410 4.750 4.340 0.000 0.000 0.293 154 R C -0.428 175.865 176.300 -0.012 0.000 0.963 154 R CA -1.115 54.980 56.100 -0.009 0.000 0.905 154 R CB 1.811 32.106 30.300 -0.008 0.000 1.144 154 R HN -0.092 nan 8.270 nan 0.000 0.459 155 L N 2.066 123.280 121.223 -0.016 0.000 2.573 155 L HA -0.118 4.222 4.340 0.000 0.000 0.290 155 L C -0.307 176.549 176.870 -0.022 0.000 1.247 155 L CA 1.392 56.220 54.840 -0.021 0.000 0.876 155 L CB 0.238 42.280 42.059 -0.028 0.000 1.123 155 L HN 0.508 nan 8.230 nan 0.000 0.505 156 Q N 3.659 123.445 119.800 -0.024 0.000 2.458 156 Q HA 0.547 4.887 4.340 0.000 0.000 0.282 156 Q C -1.312 174.669 176.000 -0.032 0.000 1.106 156 Q CA -0.718 55.071 55.803 -0.023 0.000 0.814 156 Q CB 2.430 31.159 28.738 -0.015 0.000 1.425 156 Q HN 0.766 nan 8.270 nan 0.000 0.437 157 Q N -0.872 118.909 119.800 -0.031 0.000 2.565 157 Q HA 0.920 5.260 4.340 0.000 0.000 0.294 157 Q C -1.767 174.216 176.000 -0.029 0.000 1.005 157 Q CA -1.185 54.592 55.803 -0.043 0.000 0.771 157 Q CB 2.154 30.854 28.738 -0.063 0.000 1.486 157 Q HN 0.582 nan 8.270 nan 0.000 0.422 158 A N 0.535 123.336 122.820 -0.032 0.000 2.594 158 A HA 0.663 4.983 4.320 0.000 0.000 0.296 158 A C -1.456 176.119 177.584 -0.015 0.000 1.061 158 A CA -0.517 51.510 52.037 -0.016 0.000 0.689 158 A CB 2.159 21.157 19.000 -0.003 0.000 1.280 158 A HN 0.547 nan 8.150 nan 0.000 0.406 159 S N 1.629 117.329 115.700 -0.000 0.000 2.429 159 S HA 0.772 5.242 4.470 0.000 0.000 0.302 159 S C -0.420 174.185 174.600 0.008 0.000 1.115 159 S CA -0.449 57.758 58.200 0.012 0.000 1.095 159 S CB -0.211 63.006 63.200 0.027 0.000 0.987 159 S HN 1.471 nan 8.310 nan 0.000 0.474 160 L N 2.652 123.876 121.223 0.002 0.000 2.568 160 L HA 0.823 5.163 4.340 0.000 0.000 0.257 160 L C -3.003 173.857 176.870 -0.016 0.000 1.024 160 L CA -2.053 52.783 54.840 -0.006 0.000 0.854 160 L CB 1.257 43.313 42.059 -0.005 0.000 1.460 160 L HN 0.360 nan 8.230 nan 0.000 0.409 161 P HA 0.496 nan 4.420 nan 0.000 0.286 161 P C -0.762 176.519 177.300 -0.033 0.000 1.261 161 P CA -0.555 62.535 63.100 -0.017 0.000 0.821 161 P CB 1.556 33.252 31.700 -0.007 0.000 1.013 162 L N 1.859 123.062 121.223 -0.034 0.000 2.418 162 L HA 0.291 4.631 4.340 0.000 0.000 0.265 162 L C 0.161 177.023 176.870 -0.014 0.000 1.143 162 L CA -0.760 54.055 54.840 -0.042 0.000 0.809 162 L CB 0.306 42.342 42.059 -0.039 0.000 1.124 162 L HN 0.189 nan 8.230 nan 0.000 0.456 163 L N 1.297 122.519 121.223 -0.002 0.000 2.334 163 L HA 0.353 4.693 4.340 0.000 0.000 0.273 163 L C 0.307 177.193 176.870 0.027 0.000 1.013 163 L CA -0.271 54.581 54.840 0.021 0.000 0.816 163 L CB 1.806 43.891 42.059 0.043 0.000 1.278 163 L HN 0.682 nan 8.230 nan 0.000 0.431 164 S N 1.184 116.902 115.700 0.031 0.000 2.584 164 S HA 0.230 4.700 4.470 0.000 0.000 0.273 164 S C 0.967 175.598 174.600 0.051 0.000 1.311 164 S CA -0.463 57.758 58.200 0.034 0.000 1.034 164 S CB 0.390 63.608 63.200 0.029 0.000 0.939 164 S HN 0.620 nan 8.310 nan 0.000 0.513 165 N N 1.538 120.270 118.700 0.053 0.000 2.184 165 N HA -0.164 4.576 4.740 0.000 0.000 0.190 165 N C 1.320 176.879 175.510 0.081 0.000 1.011 165 N CA 1.815 54.908 53.050 0.072 0.000 0.867 165 N CB -0.372 38.154 38.487 0.065 0.000 0.993 165 N HN 0.761 nan 8.380 nan 0.000 0.433 166 T N 1.048 115.640 114.554 0.063 0.000 2.643 166 T HA -0.125 4.225 4.350 0.000 0.000 0.264 166 T C 1.390 176.129 174.700 0.066 0.000 1.045 166 T CA 1.697 63.833 62.100 0.059 0.000 1.155 166 T CB -0.614 68.279 68.868 0.042 0.000 0.863 166 T HN 0.462 nan 8.240 nan 0.000 0.420 167 N N 0.567 119.303 118.700 0.059 0.000 2.289 167 N HA -0.061 4.679 4.740 0.000 0.000 0.184 167 N C 1.922 177.487 175.510 0.092 0.000 1.016 167 N CA 0.758 53.844 53.050 0.061 0.000 0.872 167 N CB -0.651 37.862 38.487 0.044 0.000 0.973 167 N HN 0.327 nan 8.380 nan 0.000 0.433 168 c N 1.407 120.078 118.600 0.118 0.000 2.457 168 c HA 0.051 4.621 4.570 0.000 0.000 0.278 168 c C 2.212 176.443 174.090 0.235 0.000 1.309 168 c CA 0.551 56.995 56.329 0.191 0.000 1.735 168 c CB -0.656 41.975 42.510 0.202 0.000 1.992 168 c HN 0.397 nan 8.230 nan 0.000 0.493 169 K N 0.693 121.197 120.400 0.173 0.000 2.211 169 K HA -0.112 4.208 4.320 0.000 0.000 0.203 169 K C 1.738 178.404 176.600 0.110 0.000 1.050 169 K CA 1.009 57.394 56.287 0.163 0.000 0.945 169 K CB -0.303 32.272 32.500 0.125 0.000 0.732 169 K HN 0.594 nan 8.250 nan 0.000 0.451 170 K N -0.244 120.206 120.400 0.084 0.000 2.520 170 K HA -0.185 4.135 4.320 0.000 0.000 0.197 170 K C 1.316 177.925 176.600 0.014 0.000 1.043 170 K CA 1.168 57.480 56.287 0.041 0.000 0.944 170 K CB -0.081 32.443 32.500 0.040 0.000 0.770 170 K HN 0.262 nan 8.250 nan 0.000 0.480 171 Y N -1.876 118.356 120.300 -0.113 0.000 2.846 171 Y HA 0.077 4.627 4.550 0.000 0.000 0.258 171 Y C 0.930 176.601 175.900 -0.382 0.000 1.077 171 Y CA -0.191 57.711 58.100 -0.330 0.000 1.270 171 Y CB 0.277 38.415 38.460 -0.536 0.000 1.476 171 Y HN -0.026 nan 8.280 nan 0.000 0.460 172 W N 1.434 122.892 121.300 0.264 0.000 3.197 172 W HA 0.324 4.984 4.660 0.000 0.000 0.274 172 W C 1.745 178.337 176.519 0.122 0.000 1.297 172 W CA 0.757 58.246 57.345 0.240 0.000 1.662 172 W CB -0.073 29.587 29.460 0.335 0.000 1.106 172 W HN 0.419 nan 8.180 nan 0.000 0.663 173 G N 1.475 110.412 108.800 0.228 0.000 2.652 173 G HA2 -0.551 3.409 3.960 0.000 0.000 0.318 173 G HA3 -0.551 3.409 3.960 0.000 0.000 0.318 173 G C 1.138 176.144 174.900 0.176 0.000 1.295 173 G CA 2.147 47.335 45.100 0.147 0.000 0.999 173 G HN 0.311 nan 8.290 nan 0.000 0.548 174 T N -1.336 113.292 114.554 0.123 0.000 2.977 174 T HA -0.041 4.310 4.350 0.000 0.000 0.271 174 T C 2.120 176.893 174.700 0.123 0.000 1.105 174 T CA 2.091 64.252 62.100 0.103 0.000 1.116 174 T CB -0.172 68.733 68.868 0.062 0.000 0.878 174 T HN 0.467 nan 8.240 nan 0.000 0.509 175 K N 0.921 121.429 120.400 0.180 0.000 2.211 175 K HA 0.123 4.443 4.320 0.000 0.000 0.204 175 K C 0.720 177.458 176.600 0.230 0.000 1.047 175 K CA 0.239 56.635 56.287 0.182 0.000 0.935 175 K CB -0.517 32.165 32.500 0.303 0.000 0.728 175 K HN 0.453 nan 8.250 nan 0.000 0.452 176 I N 2.861 123.596 120.570 0.274 0.000 2.329 176 I HA 0.003 4.173 4.170 0.000 0.000 0.295 176 I C 0.426 176.637 176.117 0.156 0.000 1.109 176 I CA -0.448 60.999 61.300 0.245 0.000 1.297 176 I CB -0.106 38.035 38.000 0.236 0.000 1.433 176 I HN -0.120 nan 8.210 nan 0.000 0.509 177 K N 4.853 125.336 120.400 0.138 0.000 2.155 177 K HA 0.144 4.464 4.320 0.000 0.000 0.237 177 K C 1.213 177.859 176.600 0.076 0.000 1.040 177 K CA -0.513 55.826 56.287 0.087 0.000 0.912 177 K CB 0.580 33.117 32.500 0.062 0.000 1.137 177 K HN 0.446 nan 8.250 nan 0.000 0.498 178 D N 0.274 120.706 120.400 0.053 0.000 2.092 178 D HA -0.161 4.479 4.640 0.000 0.000 0.193 178 D C 0.752 177.079 176.300 0.046 0.000 0.994 178 D CA 1.457 55.484 54.000 0.045 0.000 0.828 178 D CB -0.514 40.305 40.800 0.032 0.000 0.963 178 D HN 0.389 nan 8.370 nan 0.000 0.450 179 A N 0.052 122.896 122.820 0.041 0.000 2.543 179 A HA 0.336 4.656 4.320 0.000 0.000 0.258 179 A C 0.605 178.222 177.584 0.056 0.000 1.391 179 A CA -0.215 51.845 52.037 0.039 0.000 1.066 179 A CB -0.885 18.125 19.000 0.018 0.000 0.972 179 A HN 0.244 nan 8.150 nan 0.000 0.560 180 M N -0.766 118.873 119.600 0.066 0.000 2.716 180 M HA 0.723 5.203 4.480 0.000 0.000 0.307 180 M C -0.770 175.565 176.300 0.057 0.000 1.223 180 M CA -0.702 54.640 55.300 0.070 0.000 0.871 180 M CB 2.349 35.008 32.600 0.097 0.000 1.739 180 M HN 0.256 nan 8.290 nan 0.000 0.475 181 I N 0.284 120.886 120.570 0.052 0.000 2.753 181 I HA 0.478 4.648 4.170 0.000 0.000 0.291 181 I C -1.820 174.354 176.117 0.096 0.000 1.425 181 I CA -0.338 60.996 61.300 0.056 0.000 1.039 181 I CB 1.450 39.471 38.000 0.035 0.000 1.349 181 I HN 0.850 nan 8.210 nan 0.000 0.430 182 c N 5.542 124.184 118.600 0.071 0.000 2.562 182 c HA 1.069 5.639 4.570 0.000 0.000 0.332 182 c C 0.128 174.254 174.090 0.060 0.000 1.201 182 c CA -0.317 56.078 56.329 0.111 0.000 1.803 182 c CB 0.807 43.375 42.510 0.096 0.000 2.328 182 c HN 0.968 nan 8.230 nan 0.000 0.500 183 A N 0.675 123.565 122.820 0.116 0.000 2.608 183 A HA 0.957 5.277 4.320 0.000 0.000 0.292 183 A C -0.181 177.455 177.584 0.087 0.000 1.066 183 A CA 0.432 52.485 52.037 0.027 0.000 0.676 183 A CB 0.873 19.782 19.000 -0.151 0.000 1.277 183 A HN 2.698 nan 8.150 nan 0.000 0.413 184 G N -0.447 108.375 108.800 0.035 0.000 2.408 184 G HA2 0.531 4.491 3.960 0.000 0.000 0.204 184 G HA3 0.531 4.491 3.960 0.000 0.000 0.204 184 G C 0.704 175.608 174.900 0.006 0.000 1.186 184 G CA 1.693 46.813 45.100 0.032 0.000 1.139 184 G HN 2.648 nan 8.290 nan 0.000 0.563 185 A N -2.198 120.616 122.820 -0.010 0.000 3.396 185 A HA -0.038 4.282 4.320 0.000 0.000 0.267 185 A C 1.786 179.355 177.584 -0.025 0.000 1.139 185 A CA 2.804 54.818 52.037 -0.039 0.000 1.115 185 A CB -2.354 16.614 19.000 -0.053 0.000 1.133 185 A HN 2.592 nan 8.150 nan 0.000 0.920 186 S N -1.320 114.374 115.700 -0.010 0.000 2.618 186 S HA 0.477 4.947 4.470 0.000 0.000 0.242 186 S C 1.769 176.367 174.600 -0.004 0.000 0.972 186 S CA 1.023 59.220 58.200 -0.006 0.000 1.004 186 S CB -0.065 63.135 63.200 -0.001 0.000 0.778 186 S HN 2.463 nan 8.310 nan 0.000 0.459 187 G N 0.102 108.898 108.800 -0.007 0.000 2.159 187 G HA2 -0.210 3.750 3.960 0.000 0.000 0.227 187 G HA3 -0.210 3.750 3.960 0.000 0.000 0.227 187 G C 0.021 174.921 174.900 -0.000 0.000 0.986 187 G CA -0.001 45.096 45.100 -0.004 0.000 0.651 187 G HN 1.593 nan 8.290 nan 0.000 0.523 188 V N -3.355 116.561 119.914 0.002 0.000 3.159 188 V HA 0.971 5.091 4.120 0.000 0.000 0.308 188 V C -0.268 175.833 176.094 0.011 0.000 1.190 188 V CA -0.262 62.042 62.300 0.007 0.000 1.037 188 V CB 1.845 33.674 31.823 0.010 0.000 1.060 188 V HN 1.184 nan 8.190 nan 0.000 0.437 189 S N 0.571 116.279 115.700 0.012 0.000 2.536 189 S HA 0.721 5.191 4.470 0.000 0.000 0.271 189 S C -0.398 174.207 174.600 0.009 0.000 1.134 189 S CA -0.324 57.883 58.200 0.011 0.000 0.897 189 S CB 2.095 65.298 63.200 0.005 0.000 1.094 189 S HN 1.150 nan 8.310 nan 0.000 0.473 190 S N 1.651 117.352 115.700 0.000 0.000 2.632 190 S HA 0.719 5.189 4.470 0.000 0.000 0.267 190 S C -0.124 174.462 174.600 -0.023 0.000 1.276 190 S CA -0.497 57.695 58.200 -0.012 0.000 0.998 190 S CB 1.213 64.388 63.200 -0.042 0.000 0.953 190 S HN 0.856 nan 8.310 nan 0.000 0.547 191 c N 0.650 119.238 118.600 -0.019 0.000 3.251 191 c HA 0.551 5.121 4.570 0.000 0.000 0.376 191 c C -0.198 173.886 174.090 -0.010 0.000 1.791 191 c CA -0.766 55.557 56.329 -0.010 0.000 1.163 191 c CB 0.353 42.862 42.510 -0.000 0.000 2.128 191 c HN 0.925 nan 8.230 nan 0.000 0.429 192 M N 1.278 120.877 119.600 -0.002 0.000 2.189 192 M HA 0.256 4.736 4.480 0.000 0.000 0.285 192 M C 1.602 177.899 176.300 -0.004 0.000 1.053 192 M CA 2.639 57.938 55.300 -0.001 0.000 1.091 192 M CB -0.120 32.481 32.600 0.003 0.000 1.361 192 M HN 1.243 nan 8.290 nan 0.000 0.416 193 G N 0.002 108.800 108.800 -0.003 0.000 2.391 193 G HA2 -0.342 3.618 3.960 0.000 0.000 0.261 193 G HA3 -0.342 3.618 3.960 0.000 0.000 0.261 193 G C 0.779 175.676 174.900 -0.005 0.000 0.985 193 G CA 0.943 46.041 45.100 -0.003 0.000 0.638 193 G HN 0.805 nan 8.290 nan 0.000 0.562 194 D N 0.683 121.078 120.400 -0.009 0.000 2.234 194 D HA 0.117 4.757 4.640 0.000 0.000 0.205 194 D C 1.661 177.954 176.300 -0.012 0.000 0.962 194 D CA 0.772 54.766 54.000 -0.010 0.000 0.855 194 D CB -0.191 40.601 40.800 -0.014 0.000 0.951 194 D HN 0.383 nan 8.370 nan 0.000 0.500 195 S N -0.757 114.932 115.700 -0.019 0.000 2.553 195 S HA 0.221 4.691 4.470 0.000 0.000 0.293 195 S C 1.547 176.147 174.600 -0.001 0.000 1.296 195 S CA 1.032 59.221 58.200 -0.019 0.000 1.046 195 S CB 0.647 63.841 63.200 -0.009 0.000 0.810 195 S HN 0.501 nan 8.310 nan 0.000 0.505 196 G N 1.684 110.489 108.800 0.008 0.000 2.199 196 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 196 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 196 G C 0.490 175.409 174.900 0.030 0.000 0.982 196 G CA 0.222 45.336 45.100 0.023 0.000 0.632 196 G HN 1.130 nan 8.290 nan 0.000 0.529 197 G N 0.328 109.145 108.800 0.029 0.000 2.525 197 G HA2 0.577 4.537 3.960 0.000 0.000 0.276 197 G HA3 0.577 4.537 3.960 0.000 0.000 0.276 197 G C -2.351 172.578 174.900 0.047 0.000 1.388 197 G CA -0.072 45.046 45.100 0.030 0.000 1.050 197 G HN 0.403 nan 8.290 nan 0.000 0.520 198 P HA 0.425 nan 4.420 nan 0.000 0.304 198 P C -1.399 175.904 177.300 0.006 0.000 1.381 198 P CA -0.671 62.438 63.100 0.015 0.000 0.995 198 P CB 2.333 34.015 31.700 -0.030 0.000 1.194 199 L N 4.119 125.330 121.223 -0.019 0.000 2.388 199 L HA 0.471 4.811 4.340 0.000 0.000 0.267 199 L C -0.799 176.026 176.870 -0.076 0.000 0.995 199 L CA -0.777 53.992 54.840 -0.118 0.000 0.864 199 L CB 1.087 42.923 42.059 -0.372 0.000 1.216 199 L HN 0.194 nan 8.230 nan 0.000 0.430 200 V N 1.236 121.123 119.914 -0.044 0.000 2.769 200 V HA 0.808 4.928 4.120 0.000 0.000 0.312 200 V C -0.336 175.906 176.094 0.247 0.000 1.058 200 V CA -0.657 61.694 62.300 0.086 0.000 0.952 200 V CB 1.410 33.285 31.823 0.086 0.000 1.019 200 V HN 0.806 nan 8.190 nan 0.000 0.445 201 C N 2.444 121.933 119.300 0.314 0.000 2.626 201 C HA 0.576 5.036 4.460 0.000 0.000 0.310 201 C C 0.067 175.151 174.990 0.156 0.000 1.191 201 C CA -0.892 58.278 59.018 0.254 0.000 1.517 201 C CB 1.466 29.254 27.740 0.080 0.000 2.102 201 C HN 1.014 nan 8.230 nan 0.000 0.479 202 K N 2.020 122.286 120.400 -0.224 0.000 2.150 202 K HA 0.140 4.460 4.320 0.000 0.000 0.261 202 K C 0.051 176.477 176.600 -0.290 0.000 1.127 202 K CA 0.109 56.053 56.287 -0.571 0.000 0.989 202 K CB 0.109 31.934 32.500 -1.124 0.000 1.475 202 K HN 0.514 nan 8.250 nan 0.000 0.391 203 K N 2.818 123.124 120.400 -0.157 0.000 2.285 203 K HA 0.044 4.364 4.320 0.000 0.000 0.286 203 K C -0.364 176.169 176.600 -0.112 0.000 1.072 203 K CA -0.109 56.115 56.287 -0.104 0.000 0.913 203 K CB 0.434 32.905 32.500 -0.048 0.000 1.067 203 K HN 0.493 nan 8.250 nan 0.000 0.479 204 N N 3.089 121.722 118.700 -0.111 0.000 2.754 204 N HA -0.202 4.538 4.740 0.000 0.000 0.248 204 N C 0.527 175.967 175.510 -0.117 0.000 1.093 204 N CA 1.355 54.348 53.050 -0.095 0.000 0.699 204 N CB -1.214 37.237 38.487 -0.061 0.000 1.016 204 N HN 1.080 nan 8.380 nan 0.000 0.552 205 G N -2.140 106.552 108.800 -0.180 0.000 2.363 205 G HA2 -0.211 3.749 3.960 0.000 0.000 0.238 205 G HA3 -0.211 3.749 3.960 0.000 0.000 0.238 205 G C 0.388 175.145 174.900 -0.239 0.000 1.062 205 G CA 0.968 45.948 45.100 -0.199 0.000 0.629 205 G HN 1.313 nan 8.290 nan 0.000 0.514 206 A N -0.386 122.334 122.820 -0.166 0.000 2.287 206 A HA 0.599 4.919 4.320 0.000 0.000 0.273 206 A C -0.250 177.255 177.584 -0.131 0.000 1.091 206 A CA 0.068 52.047 52.037 -0.096 0.000 0.817 206 A CB 0.407 19.400 19.000 -0.012 0.000 1.069 206 A HN 0.681 nan 8.150 nan 0.000 0.492 207 W N 0.185 121.480 121.300 -0.008 0.000 2.433 207 W HA 0.509 5.169 4.660 0.000 0.000 0.315 207 W C -0.313 176.201 176.519 -0.009 0.000 1.087 207 W CA -0.003 57.336 57.345 -0.010 0.000 1.205 207 W CB 2.086 31.540 29.460 -0.010 0.000 1.288 207 W HN 0.643 nan 8.180 nan 0.000 0.504 208 T N 3.749 118.464 114.554 0.269 0.000 2.863 208 T HA 0.304 4.654 4.350 0.000 0.000 0.285 208 T C -0.967 173.810 174.700 0.128 0.000 1.009 208 T CA -0.897 61.293 62.100 0.149 0.000 0.989 208 T CB 1.541 70.457 68.868 0.080 0.000 1.004 208 T HN 0.107 nan 8.240 nan 0.000 0.455 209 L N 4.144 125.418 121.223 0.085 0.000 2.456 209 L HA 0.222 4.562 4.340 0.000 0.000 0.277 209 L C 0.732 177.629 176.870 0.045 0.000 1.124 209 L CA 0.497 55.371 54.840 0.058 0.000 0.880 209 L CB -0.093 41.998 42.059 0.053 0.000 1.192 209 L HN 0.669 nan 8.230 nan 0.000 0.463 210 V N 4.150 124.079 119.914 0.025 0.000 2.690 210 V HA 0.444 4.564 4.120 0.000 0.000 0.240 210 V C 1.028 177.119 176.094 -0.004 0.000 1.078 210 V CA 0.898 63.201 62.300 0.005 0.000 1.102 210 V CB 0.247 32.060 31.823 -0.017 0.000 0.800 210 V HN 0.821 nan 8.190 nan 0.000 0.479 211 G N -0.715 108.067 108.800 -0.030 0.000 2.818 211 G HA2 0.724 4.684 3.960 0.000 0.000 0.286 211 G HA3 0.724 4.684 3.960 0.000 0.000 0.286 211 G C -1.501 173.458 174.900 0.098 0.000 1.364 211 G CA -0.561 44.550 45.100 0.019 0.000 0.938 211 G HN 0.058 nan 8.290 nan 0.000 0.490 212 I N 0.732 121.417 120.570 0.193 0.000 2.499 212 I HA 0.207 4.377 4.170 0.000 0.000 0.288 212 I C -0.101 176.132 176.117 0.192 0.000 1.048 212 I CA -0.924 60.478 61.300 0.171 0.000 1.062 212 I CB 2.243 40.302 38.000 0.099 0.000 1.238 212 I HN 0.106 nan 8.210 nan 0.000 0.426 213 V N 5.311 125.318 119.914 0.155 0.000 2.583 213 V HA -0.078 4.042 4.120 0.000 0.000 0.302 213 V C 0.852 176.863 176.094 -0.139 0.000 1.033 213 V CA 0.941 63.194 62.300 -0.078 0.000 1.194 213 V CB 0.585 32.391 31.823 -0.028 0.000 0.879 213 V HN 0.967 nan 8.190 nan 0.000 0.482 214 S N 4.539 120.052 115.700 -0.312 0.000 3.393 214 S HA 0.443 4.913 4.470 0.000 0.000 0.209 214 S C -0.184 174.390 174.600 -0.044 0.000 0.897 214 S CA 0.082 58.201 58.200 -0.136 0.000 0.825 214 S CB 0.621 63.772 63.200 -0.081 0.000 0.898 214 S HN 0.897 nan 8.310 nan 0.000 0.615 215 W N -0.366 120.744 121.300 -0.316 0.000 2.923 215 W HA 0.613 5.273 4.660 0.000 0.000 0.373 215 W C -0.226 176.085 176.519 -0.347 0.000 1.205 215 W CA -0.350 56.826 57.345 -0.282 0.000 1.180 215 W CB 0.179 29.487 29.460 -0.254 0.000 1.477 215 W HN 0.664 nan 8.180 nan 0.000 0.581 216 G N 0.306 109.109 108.800 0.005 0.000 2.399 216 G HA2 0.306 4.266 3.960 0.000 0.000 0.256 216 G HA3 0.306 4.266 3.960 0.000 0.000 0.256 216 G C -0.909 174.116 174.900 0.208 0.000 1.236 216 G CA -0.145 44.869 45.100 -0.143 0.000 0.914 216 G HN 1.077 nan 8.290 nan 0.000 0.482 217 S N 0.220 116.130 115.700 0.351 0.000 2.784 217 S HA 0.155 4.625 4.470 0.000 0.000 0.322 217 S C 1.627 176.357 174.600 0.217 0.000 1.234 217 S CA 0.969 59.389 58.200 0.366 0.000 1.064 217 S CB 0.213 63.555 63.200 0.238 0.000 0.787 217 S HN 1.169 nan 8.310 nan 0.000 0.506 218 S N 3.953 119.786 115.700 0.221 0.000 2.520 218 S HA -0.069 4.401 4.470 0.000 0.000 0.249 218 S C 1.402 176.060 174.600 0.096 0.000 0.983 218 S CA 1.443 59.724 58.200 0.135 0.000 0.958 218 S CB -0.222 63.051 63.200 0.121 0.000 0.750 218 S HN 0.840 nan 8.310 nan 0.000 0.527 219 T N -0.145 114.471 114.554 0.103 0.000 3.111 219 T HA 0.149 4.499 4.350 0.000 0.000 0.284 219 T C 0.112 174.844 174.700 0.054 0.000 0.983 219 T CA -0.170 61.972 62.100 0.070 0.000 0.900 219 T CB -0.346 68.565 68.868 0.072 0.000 1.132 219 T HN 0.396 nan 8.240 nan 0.000 0.531 220 c N 2.930 121.565 118.600 0.057 0.000 3.690 220 c HA -0.101 4.469 4.570 0.000 0.000 0.295 220 c C 0.779 174.887 174.090 0.030 0.000 1.283 220 c CA 0.126 56.476 56.329 0.034 0.000 2.212 220 c CB -2.982 39.541 42.510 0.021 0.000 1.407 220 c HN 0.653 nan 8.230 nan 0.000 0.595 221 S N 0.400 116.122 115.700 0.035 0.000 2.541 221 S HA 0.628 5.098 4.470 0.000 0.000 0.283 221 S C 1.267 175.863 174.600 -0.006 0.000 1.196 221 S CA 0.260 58.469 58.200 0.016 0.000 1.062 221 S CB 1.321 64.531 63.200 0.016 0.000 1.009 221 S HN 0.937 nan 8.310 nan 0.000 0.502 222 T N 1.004 115.551 114.554 -0.011 0.000 3.088 222 T HA 0.005 4.355 4.350 0.000 0.000 0.259 222 T C 1.513 176.193 174.700 -0.035 0.000 1.122 222 T CA 0.789 62.880 62.100 -0.016 0.000 1.095 222 T CB -0.447 68.417 68.868 -0.007 0.000 0.930 222 T HN 0.618 nan 8.240 nan 0.000 0.508 223 S N 0.534 116.202 115.700 -0.054 0.000 2.528 223 S HA 0.138 4.608 4.470 0.000 0.000 0.219 223 S C 0.844 175.347 174.600 -0.160 0.000 0.985 223 S CA -0.346 57.807 58.200 -0.078 0.000 0.914 223 S CB -0.274 62.891 63.200 -0.060 0.000 0.776 223 S HN 0.444 nan 8.310 nan 0.000 0.526 224 T N 4.305 118.740 114.554 -0.199 0.000 2.928 224 T HA 0.514 4.864 4.350 0.000 0.000 0.284 224 T C -2.686 171.920 174.700 -0.158 0.000 1.008 224 T CA -1.518 60.360 62.100 -0.370 0.000 1.057 224 T CB 1.466 70.104 68.868 -0.382 0.000 1.018 224 T HN 0.074 nan 8.240 nan 0.000 0.493 225 P HA 0.430 nan 4.420 nan 0.000 0.275 225 P C -0.396 176.970 177.300 0.110 0.000 1.266 225 P CA -0.403 62.737 63.100 0.066 0.000 0.793 225 P CB 0.467 32.258 31.700 0.150 0.000 1.074 226 G N -0.953 107.879 108.800 0.052 0.000 2.482 226 G HA2 0.560 4.520 3.960 0.000 0.000 0.317 226 G HA3 0.560 4.520 3.960 0.000 0.000 0.317 226 G C -1.388 173.317 174.900 -0.325 0.000 1.241 226 G CA -0.569 44.434 45.100 -0.162 0.000 0.967 226 G HN 0.303 nan 8.290 nan 0.000 0.482 227 V N 1.371 120.744 119.914 -0.901 0.000 2.513 227 V HA 0.578 4.698 4.120 0.000 0.000 0.299 227 V C -1.094 174.441 176.094 -0.932 0.000 1.035 227 V CA -0.710 61.019 62.300 -0.951 0.000 0.889 227 V CB 0.920 31.650 31.823 -1.821 0.000 0.988 227 V HN 0.637 nan 8.190 nan 0.000 0.440 228 Y N 1.441 121.534 120.300 -0.345 0.000 2.477 228 Y HA 0.726 5.276 4.550 0.000 0.000 0.347 228 Y C 0.483 176.321 175.900 -0.103 0.000 0.981 228 Y CA -0.910 57.076 58.100 -0.189 0.000 1.033 228 Y CB 1.750 40.139 38.460 -0.118 0.000 1.245 228 Y HN 0.782 nan 8.280 nan 0.000 0.455 229 A N 2.686 125.563 122.820 0.094 0.000 2.520 229 A HA 0.370 4.690 4.320 0.000 0.000 0.235 229 A C 0.242 177.884 177.584 0.096 0.000 1.065 229 A CA -0.406 51.680 52.037 0.082 0.000 0.764 229 A CB 0.024 19.062 19.000 0.064 0.000 1.002 229 A HN 0.828 nan 8.150 nan 0.000 0.502 230 R N 2.523 123.065 120.500 0.069 0.000 2.215 230 R HA 0.435 4.775 4.340 0.000 0.000 0.336 230 R C 0.004 176.337 176.300 0.055 0.000 0.996 230 R CA -0.618 55.516 56.100 0.056 0.000 0.847 230 R CB 0.765 31.092 30.300 0.046 0.000 1.127 230 R HN 0.313 nan 8.270 nan 0.000 0.465 231 V N 3.236 123.183 119.914 0.055 0.000 2.282 231 V HA -0.290 3.830 4.120 0.000 0.000 0.249 231 V C 1.987 178.120 176.094 0.065 0.000 1.057 231 V CA 2.488 64.827 62.300 0.065 0.000 1.032 231 V CB -0.668 31.193 31.823 0.062 0.000 0.645 231 V HN 0.954 nan 8.190 nan 0.000 0.447 232 T N 0.373 114.957 114.554 0.050 0.000 2.653 232 T HA -0.347 4.004 4.350 0.000 0.000 0.267 232 T C 2.001 176.734 174.700 0.055 0.000 1.037 232 T CA 2.295 64.423 62.100 0.046 0.000 1.159 232 T CB -0.536 68.353 68.868 0.035 0.000 0.859 232 T HN 0.647 nan 8.240 nan 0.000 0.449 233 A N 1.015 123.867 122.820 0.054 0.000 1.877 233 A HA 0.018 4.339 4.320 0.000 0.000 0.216 233 A C 1.960 179.591 177.584 0.077 0.000 1.186 233 A CA 1.159 53.229 52.037 0.055 0.000 0.620 233 A CB -0.502 18.524 19.000 0.044 0.000 0.822 233 A HN 0.392 nan 8.150 nan 0.000 0.443 234 L N -0.134 121.144 121.223 0.093 0.000 2.599 234 L HA 0.025 4.365 4.340 0.000 0.000 0.230 234 L C 2.333 179.344 176.870 0.234 0.000 1.141 234 L CA 0.875 55.806 54.840 0.152 0.000 0.877 234 L CB -1.023 41.114 42.059 0.131 0.000 1.009 234 L HN 0.317 nan 8.230 nan 0.000 0.447 235 V N 0.852 120.858 119.914 0.154 0.000 2.287 235 V HA -0.295 3.825 4.120 0.000 0.000 0.248 235 V C 2.206 178.370 176.094 0.116 0.000 1.053 235 V CA 2.013 64.389 62.300 0.128 0.000 1.027 235 V CB -0.154 31.717 31.823 0.081 0.000 0.646 235 V HN 0.583 nan 8.190 nan 0.000 0.447 236 N N -0.946 117.823 118.700 0.115 0.000 2.205 236 N HA -0.257 4.483 4.740 0.000 0.000 0.186 236 N C 1.641 177.212 175.510 0.101 0.000 1.015 236 N CA 1.950 55.052 53.050 0.087 0.000 0.862 236 N CB -0.492 38.045 38.487 0.083 0.000 0.986 236 N HN 0.795 nan 8.380 nan 0.000 0.429 237 W N 2.894 124.202 121.300 0.013 0.000 2.335 237 W HA -0.164 4.496 4.660 -0.000 0.000 0.311 237 W C 2.039 178.565 176.519 0.011 0.000 1.213 237 W CA 1.051 58.404 57.345 0.012 0.000 1.274 237 W CB -0.546 28.922 29.460 0.014 0.000 1.148 237 W HN -0.250 nan 8.180 nan 0.000 0.498 238 V N 1.140 121.036 119.914 -0.030 0.000 2.220 238 V HA -0.377 3.743 4.120 0.000 0.000 0.246 238 V C 2.613 178.558 176.094 -0.248 0.000 1.049 238 V CA 2.382 64.554 62.300 -0.215 0.000 1.003 238 V CB -1.419 30.415 31.823 0.018 0.000 0.634 238 V HN 0.201 nan 8.190 nan 0.000 0.444 239 Q N -0.173 119.559 119.800 -0.112 0.000 2.152 239 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 239 Q C 2.288 178.212 176.000 -0.127 0.000 0.985 239 Q CA 2.026 57.774 55.803 -0.092 0.000 0.863 239 Q CB -0.366 28.349 28.738 -0.039 0.000 0.904 239 Q HN 0.728 nan 8.270 nan 0.000 0.422 240 Q N -0.509 119.199 119.800 -0.153 0.000 2.046 240 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 240 Q C 2.155 178.015 176.000 -0.234 0.000 0.975 240 Q CA 1.749 57.460 55.803 -0.154 0.000 0.836 240 Q CB -0.004 28.666 28.738 -0.115 0.000 0.896 240 Q HN 0.374 nan 8.270 nan 0.000 0.428 241 T N 1.471 115.769 114.554 -0.426 0.000 2.708 241 T HA -0.125 4.225 4.350 0.000 0.000 0.266 241 T C 1.874 176.401 174.700 -0.288 0.000 1.037 241 T CA 0.882 62.696 62.100 -0.478 0.000 1.146 241 T CB -0.274 68.039 68.868 -0.925 0.000 0.865 241 T HN 0.157 nan 8.240 nan 0.000 0.435 242 L N 0.837 121.909 121.223 -0.251 0.000 2.012 242 L HA -0.173 4.167 4.340 0.000 0.000 0.210 242 L C 3.100 179.903 176.870 -0.112 0.000 1.073 242 L CA 1.435 56.183 54.840 -0.154 0.000 0.748 242 L CB -0.759 41.230 42.059 -0.117 0.000 0.891 242 L HN 0.277 nan 8.230 nan 0.000 0.431 243 A N -0.204 122.551 122.820 -0.108 0.000 1.948 243 A HA -0.210 4.110 4.320 0.000 0.000 0.220 243 A C 2.367 179.911 177.584 -0.067 0.000 1.177 243 A CA 1.924 53.916 52.037 -0.076 0.000 0.636 243 A CB -0.625 18.334 19.000 -0.068 0.000 0.815 243 A HN 0.462 nan 8.150 nan 0.000 0.449 244 A N -0.927 121.844 122.820 -0.081 0.000 2.123 244 A HA 0.125 4.445 4.320 0.000 0.000 0.214 244 A C 0.974 178.527 177.584 -0.052 0.000 1.152 244 A CA 0.285 52.286 52.037 -0.060 0.000 0.728 244 A CB -0.147 18.816 19.000 -0.062 0.000 0.814 244 A HN 0.621 nan 8.150 nan 0.000 0.464 245 N N 0.000 118.662 118.700 -0.063 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 245 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667