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 3h7h_1_B DATA FIRST_RESID 175 DATA SEQUENCE MDPNLWTVKC KIGEERATAI SLMRKFIAYQ FTDTPLQIKS VVAPEHVKGY DATA SEQUENCE IYVEAYKQTH VKQAIEGVGN LRLGYWNQQM VPIKEMTDVL KVVKE 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 175 M HA 0.000 nan 4.480 nan 0.000 0.227 175 M C 0.000 176.435 176.300 0.225 0.000 1.140 175 M CA 0.000 55.388 55.300 0.147 0.000 0.988 175 M CB 0.000 32.692 32.600 0.153 0.000 1.302 176 D N 1.875 122.412 120.400 0.228 0.000 2.879 176 D HA 0.633 5.273 4.640 -0.000 0.000 0.236 176 D C -2.738 173.535 176.300 -0.045 0.000 1.171 176 D CA -0.580 53.479 54.000 0.099 0.000 0.868 176 D CB 2.945 43.758 40.800 0.021 0.000 1.598 176 D HN 0.451 nan 8.370 nan 0.000 0.497 177 P HA 0.232 nan 4.420 nan 0.000 0.277 177 P C -0.642 176.510 177.300 -0.247 0.000 1.271 177 P CA -0.388 62.313 63.100 -0.666 0.000 0.795 177 P CB 1.286 32.444 31.700 -0.904 0.000 1.101 178 N N -1.130 117.479 118.700 -0.152 0.000 2.485 178 N HA 0.506 5.246 4.740 -0.000 0.000 0.280 178 N C -0.626 174.725 175.510 -0.264 0.000 1.205 178 N CA -0.636 52.266 53.050 -0.247 0.000 0.959 178 N CB 0.535 38.762 38.487 -0.433 0.000 1.206 178 N HN 0.282 nan 8.380 nan 0.000 0.545 179 L N 0.585 121.562 121.223 -0.409 0.000 2.325 179 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 179 L C -1.215 175.385 176.870 -0.450 0.000 1.023 179 L CA -0.568 54.142 54.840 -0.217 0.000 0.811 179 L CB 1.009 43.026 42.059 -0.070 0.000 1.249 179 L HN 0.460 nan 8.230 nan 0.000 0.431 180 W N 0.779 122.127 121.300 0.080 0.000 2.819 180 W HA 0.525 5.185 4.660 0.000 0.000 0.337 180 W C -0.096 176.433 176.519 0.018 0.000 1.077 180 W CA -0.699 56.672 57.345 0.043 0.000 1.226 180 W CB 1.884 31.357 29.460 0.021 0.000 1.419 180 W HN 0.358 nan 8.180 nan 0.000 0.502 181 T N -0.829 113.808 114.554 0.139 0.000 2.882 181 T HA 0.741 5.091 4.350 -0.000 0.000 0.287 181 T C -0.880 173.890 174.700 0.116 0.000 0.992 181 T CA -0.650 61.417 62.100 -0.056 0.000 1.076 181 T CB 1.336 70.046 68.868 -0.264 0.000 0.961 181 T HN 0.256 nan 8.240 nan 0.000 0.490 182 V N 3.049 123.042 119.914 0.132 0.000 2.482 182 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 182 V C 0.175 176.329 176.094 0.100 0.000 1.026 182 V CA -1.179 61.196 62.300 0.125 0.000 0.856 182 V CB 1.666 33.529 31.823 0.068 0.000 1.001 182 V HN 0.918 nan 8.190 nan 0.000 0.424 183 K N 2.350 122.747 120.400 -0.005 0.000 2.489 183 K HA 0.325 4.645 4.320 -0.000 0.000 0.278 183 K C -0.309 176.167 176.600 -0.207 0.000 1.000 183 K CA 0.222 56.300 56.287 -0.347 0.000 1.012 183 K CB 0.630 32.941 32.500 -0.317 0.000 0.903 183 K HN 0.754 nan 8.250 nan 0.000 0.485 184 C N 3.509 122.658 119.300 -0.251 0.000 2.698 184 C HA 0.275 4.735 4.460 -0.000 0.000 0.309 184 C C -0.621 174.292 174.990 -0.128 0.000 1.186 184 C CA -1.117 57.822 59.018 -0.132 0.000 1.474 184 C CB 1.121 28.817 27.740 -0.073 0.000 2.020 184 C HN 0.930 nan 8.230 nan 0.000 0.474 185 K N 4.094 124.443 120.400 -0.084 0.000 2.491 185 K HA 0.070 4.390 4.320 -0.000 0.000 0.279 185 K C 0.047 176.614 176.600 -0.054 0.000 1.026 185 K CA 0.149 56.397 56.287 -0.066 0.000 1.070 185 K CB 0.270 32.743 32.500 -0.045 0.000 0.887 185 K HN 0.734 nan 8.250 nan 0.000 0.481 186 I N 4.258 124.797 120.570 -0.051 0.000 2.683 186 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 186 I C 1.174 177.283 176.117 -0.013 0.000 1.175 186 I CA 1.822 63.103 61.300 -0.032 0.000 1.429 186 I CB 0.279 38.264 38.000 -0.025 0.000 1.371 186 I HN 1.025 nan 8.210 nan 0.000 0.569 187 G N 5.118 113.917 108.800 -0.001 0.000 2.179 187 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 187 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 187 G C 0.590 175.491 174.900 0.002 0.000 0.977 187 G CA 0.282 45.386 45.100 0.006 0.000 0.641 187 G HN 0.647 nan 8.290 nan 0.000 0.533 188 E N 0.168 120.365 120.200 -0.005 0.000 2.501 188 E HA 0.231 4.581 4.350 -0.000 0.000 0.200 188 E C 1.675 178.275 176.600 -0.000 0.000 1.016 188 E CA 0.410 56.806 56.400 -0.005 0.000 0.921 188 E CB 0.271 29.963 29.700 -0.013 0.000 1.034 188 E HN 0.642 nan 8.360 nan 0.000 0.468 189 E N 1.031 121.235 120.200 0.007 0.000 2.051 189 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 189 E C 2.035 178.647 176.600 0.021 0.000 0.991 189 E CA 1.067 57.478 56.400 0.018 0.000 0.799 189 E CB -0.082 29.639 29.700 0.035 0.000 0.748 189 E HN 0.100 nan 8.360 nan 0.000 0.449 190 R N 0.552 121.060 120.500 0.015 0.000 2.073 190 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 190 R C 2.220 178.526 176.300 0.010 0.000 1.134 190 R CA 1.446 57.552 56.100 0.011 0.000 0.952 190 R CB -0.337 29.965 30.300 0.003 0.000 0.850 190 R HN 0.223 nan 8.270 nan 0.000 0.433 191 A N -0.098 122.726 122.820 0.007 0.000 1.940 191 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 191 A C 2.158 179.747 177.584 0.009 0.000 1.176 191 A CA 2.120 54.161 52.037 0.006 0.000 0.631 191 A CB -0.884 18.117 19.000 0.003 0.000 0.814 191 A HN 0.500 nan 8.150 nan 0.000 0.446 192 T N 0.076 114.635 114.554 0.009 0.000 2.812 192 T HA 0.078 4.428 4.350 -0.000 0.000 0.264 192 T C 2.251 176.962 174.700 0.019 0.000 1.042 192 T CA 1.330 63.436 62.100 0.010 0.000 1.140 192 T CB -0.430 68.441 68.868 0.005 0.000 0.870 192 T HN 0.596 nan 8.240 nan 0.000 0.445 193 A N 1.785 124.618 122.820 0.023 0.000 1.908 193 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 193 A C 2.153 179.750 177.584 0.022 0.000 1.181 193 A CA 1.223 53.276 52.037 0.026 0.000 0.627 193 A CB -0.645 18.372 19.000 0.029 0.000 0.818 193 A HN 0.385 nan 8.150 nan 0.000 0.445 194 I N 0.945 121.526 120.570 0.018 0.000 2.315 194 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 194 I C 2.836 178.969 176.117 0.027 0.000 1.117 194 I CA 1.867 63.178 61.300 0.018 0.000 1.404 194 I CB -1.598 36.410 38.000 0.013 0.000 1.071 194 I HN 0.534 nan 8.210 nan 0.000 0.419 195 S N 1.156 116.871 115.700 0.026 0.000 2.382 195 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 195 S C 2.089 176.718 174.600 0.049 0.000 1.027 195 S CA 0.931 59.150 58.200 0.031 0.000 0.991 195 S CB -0.899 62.314 63.200 0.022 0.000 0.823 195 S HN 0.441 nan 8.310 nan 0.000 0.469 196 L N -0.134 121.118 121.223 0.049 0.000 2.141 196 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 196 L C 2.820 179.751 176.870 0.101 0.000 1.094 196 L CA 1.376 56.258 54.840 0.070 0.000 0.763 196 L CB -0.508 41.583 42.059 0.054 0.000 0.908 196 L HN 0.359 nan 8.230 nan 0.000 0.437 197 M N 0.070 119.712 119.600 0.071 0.000 2.080 197 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 197 M C 2.351 178.730 176.300 0.131 0.000 1.068 197 M CA 1.894 57.243 55.300 0.082 0.000 1.109 197 M CB -0.251 32.370 32.600 0.036 0.000 1.342 197 M HN 0.004 nan 8.290 nan 0.000 0.405 198 R N -0.582 119.972 120.500 0.090 0.000 2.081 198 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 198 R C 2.403 178.760 176.300 0.094 0.000 1.131 198 R CA 1.668 57.813 56.100 0.075 0.000 0.960 198 R CB -0.556 29.771 30.300 0.046 0.000 0.856 198 R HN 0.438 nan 8.270 nan 0.000 0.436 199 K N 0.432 120.909 120.400 0.128 0.000 2.057 199 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 199 K C 1.931 178.663 176.600 0.220 0.000 1.049 199 K CA 1.397 57.796 56.287 0.186 0.000 0.931 199 K CB -0.190 32.409 32.500 0.165 0.000 0.714 199 K HN 0.045 nan 8.250 nan 0.000 0.440 200 F N 1.644 121.631 119.950 0.063 0.000 2.095 200 F HA -0.198 4.329 4.527 0.000 0.000 0.298 200 F C 1.786 177.579 175.800 -0.011 0.000 1.104 200 F CA 1.576 59.594 58.000 0.031 0.000 1.232 200 F CB -0.121 38.880 39.000 0.002 0.000 0.987 200 F HN -0.017 nan 8.300 nan 0.000 0.475 201 I N 0.158 120.763 120.570 0.058 0.000 2.252 201 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 201 I C 2.700 178.685 176.117 -0.220 0.000 1.102 201 I CA 1.093 62.333 61.300 -0.100 0.000 1.385 201 I CB -0.953 37.061 38.000 0.023 0.000 1.064 201 I HN 0.257 nan 8.210 nan 0.000 0.414 202 A N 0.167 122.907 122.820 -0.134 0.000 1.940 202 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 202 A C 1.897 179.250 177.584 -0.385 0.000 1.176 202 A CA 1.718 53.613 52.037 -0.237 0.000 0.631 202 A CB -0.847 18.012 19.000 -0.235 0.000 0.814 202 A HN 0.494 nan 8.150 nan 0.000 0.446 203 Y N 0.253 120.417 120.300 -0.226 0.000 2.457 203 Y HA 0.040 4.590 4.550 -0.000 0.000 0.263 203 Y C 2.453 178.156 175.900 -0.328 0.000 1.164 203 Y CA 0.542 58.511 58.100 -0.218 0.000 1.274 203 Y CB 0.011 38.369 38.460 -0.169 0.000 1.097 203 Y HN 0.644 nan 8.280 nan 0.000 0.523 204 Q N -0.752 118.781 119.800 -0.445 0.000 2.291 204 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 204 Q C 0.137 175.851 176.000 -0.476 0.000 0.970 204 Q CA 1.459 56.879 55.803 -0.639 0.000 0.876 204 Q CB -0.349 27.828 28.738 -0.936 0.000 0.935 204 Q HN 0.374 nan 8.270 nan 0.000 0.455 205 F N 2.026 121.916 119.950 -0.101 0.000 2.750 205 F HA 0.288 4.815 4.527 -0.000 0.000 0.297 205 F C 0.521 176.293 175.800 -0.045 0.000 1.138 205 F CA -0.396 57.565 58.000 -0.065 0.000 1.346 205 F CB 0.300 39.263 39.000 -0.061 0.000 0.965 205 F HN 0.053 nan 8.300 nan 0.000 0.514 206 T N -4.596 110.013 114.554 0.091 0.000 2.919 206 T HA 0.308 4.658 4.350 -0.000 0.000 0.282 206 T C 0.589 175.332 174.700 0.072 0.000 1.020 206 T CA -0.628 61.524 62.100 0.088 0.000 0.994 206 T CB 1.866 70.814 68.868 0.133 0.000 1.180 206 T HN -0.085 nan 8.240 nan 0.000 0.566 207 D N 0.739 121.179 120.400 0.067 0.000 2.328 207 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 207 D C 0.650 176.968 176.300 0.031 0.000 1.072 207 D CA 0.491 54.517 54.000 0.042 0.000 0.850 207 D CB 0.111 40.931 40.800 0.035 0.000 0.922 207 D HN 0.788 nan 8.370 nan 0.000 0.516 208 T N -0.886 113.697 114.554 0.048 0.000 3.585 208 T HA 0.311 4.660 4.350 -0.000 0.000 0.252 208 T C -2.669 172.003 174.700 -0.046 0.000 1.382 208 T CA -1.539 60.554 62.100 -0.013 0.000 1.584 208 T CB 1.645 70.485 68.868 -0.047 0.000 0.892 208 T HN -0.158 nan 8.240 nan 0.000 0.671 209 P HA 0.381 nan 4.420 nan 0.000 0.274 209 P C -0.331 176.905 177.300 -0.106 0.000 1.237 209 P CA -0.685 62.361 63.100 -0.088 0.000 0.793 209 P CB 0.996 32.630 31.700 -0.110 0.000 0.977 210 L N 2.053 123.218 121.223 -0.097 0.000 2.367 210 L HA 0.105 4.445 4.340 -0.000 0.000 0.275 210 L C 1.776 178.702 176.870 0.093 0.000 1.129 210 L CA 0.893 55.748 54.840 0.025 0.000 0.839 210 L CB -0.126 42.046 42.059 0.188 0.000 1.133 210 L HN 0.369 nan 8.230 nan 0.000 0.453 211 Q N 3.332 123.135 119.800 0.004 0.000 2.282 211 Q HA 0.228 4.568 4.340 -0.000 0.000 0.206 211 Q C 0.324 176.349 176.000 0.042 0.000 0.878 211 Q CA -0.196 55.566 55.803 -0.067 0.000 0.944 211 Q CB 0.285 28.740 28.738 -0.473 0.000 1.100 211 Q HN 0.719 nan 8.270 nan 0.000 0.509 212 I N -1.791 118.841 120.570 0.102 0.000 2.938 212 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 212 I C 0.758 176.898 176.117 0.038 0.000 1.182 212 I CA -0.321 61.037 61.300 0.098 0.000 1.388 212 I CB 0.703 38.753 38.000 0.083 0.000 1.390 212 I HN -0.243 nan 8.210 nan 0.000 0.600 213 K N 2.556 122.953 120.400 -0.006 0.000 2.350 213 K HA 0.226 4.546 4.320 -0.000 0.000 0.196 213 K C 0.311 176.822 176.600 -0.149 0.000 1.084 213 K CA 0.751 56.992 56.287 -0.076 0.000 0.967 213 K CB 0.119 32.596 32.500 -0.039 0.000 0.950 213 K HN 0.932 nan 8.250 nan 0.000 0.512 214 S N -1.029 114.616 115.700 -0.093 0.000 2.615 214 S HA 0.556 5.026 4.470 -0.000 0.000 0.268 214 S C -1.168 173.421 174.600 -0.020 0.000 1.146 214 S CA -0.934 57.213 58.200 -0.089 0.000 0.818 214 S CB 1.666 64.821 63.200 -0.075 0.000 1.111 214 S HN -0.203 nan 8.310 nan 0.000 0.465 215 V N 1.015 120.923 119.914 -0.010 0.000 2.709 215 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 215 V C -0.916 175.205 176.094 0.046 0.000 1.062 215 V CA -0.631 61.694 62.300 0.043 0.000 0.901 215 V CB 1.754 33.601 31.823 0.041 0.000 1.003 215 V HN 0.893 nan 8.190 nan 0.000 0.425 216 V N 2.983 122.956 119.914 0.099 0.000 2.448 216 V HA 0.808 4.928 4.120 -0.000 0.000 0.295 216 V C 0.222 176.412 176.094 0.161 0.000 1.025 216 V CA -0.483 61.865 62.300 0.081 0.000 0.859 216 V CB 1.812 33.639 31.823 0.007 0.000 0.988 216 V HN 1.016 nan 8.190 nan 0.000 0.431 217 A N 6.208 129.086 122.820 0.097 0.000 2.664 217 A HA 0.811 5.131 4.320 -0.000 0.000 0.338 217 A C -2.459 175.162 177.584 0.062 0.000 1.280 217 A CA -1.394 50.707 52.037 0.106 0.000 0.809 217 A CB 0.112 19.149 19.000 0.062 0.000 1.114 217 A HN 0.676 nan 8.150 nan 0.000 0.479 218 P HA 0.179 nan 4.420 nan 0.000 0.269 218 P C 0.920 178.205 177.300 -0.026 0.000 1.215 218 P CA -0.161 62.949 63.100 0.017 0.000 0.780 218 P CB 0.879 32.603 31.700 0.040 0.000 0.898 219 E N 0.935 121.059 120.200 -0.127 0.000 2.070 219 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 219 E C 0.947 177.323 176.600 -0.372 0.000 1.004 219 E CA 1.865 58.076 56.400 -0.315 0.000 0.805 219 E CB -0.231 29.152 29.700 -0.529 0.000 0.744 219 E HN 0.463 nan 8.360 nan 0.000 0.451 220 H N -1.311 117.785 119.070 0.042 0.000 2.594 220 H HA 0.267 4.823 4.556 -0.000 0.000 0.279 220 H C -0.415 174.950 175.328 0.061 0.000 1.042 220 H CA -0.160 55.914 56.048 0.043 0.000 1.177 220 H CB 0.159 29.940 29.762 0.032 0.000 1.524 220 H HN -0.031 nan 8.280 nan 0.000 0.537 221 V N 2.122 122.124 119.914 0.146 0.000 2.583 221 V HA 0.110 4.230 4.120 -0.000 0.000 0.287 221 V C 0.305 176.479 176.094 0.133 0.000 1.051 221 V CA -0.025 62.370 62.300 0.158 0.000 1.010 221 V CB 1.270 33.214 31.823 0.201 0.000 0.988 221 V HN 0.191 nan 8.190 nan 0.000 0.478 222 K N 2.884 123.368 120.400 0.139 0.000 2.426 222 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 222 K C 0.624 177.288 176.600 0.108 0.000 0.936 222 K CA -0.014 56.334 56.287 0.102 0.000 0.801 222 K CB 1.797 34.346 32.500 0.082 0.000 1.139 222 K HN 0.926 nan 8.250 nan 0.000 0.424 223 G N 1.701 110.513 108.800 0.020 0.000 2.176 223 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 223 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 223 G C -0.757 173.915 174.900 -0.380 0.000 0.986 223 G CA -0.134 44.882 45.100 -0.140 0.000 0.643 223 G HN 0.518 nan 8.290 nan 0.000 0.522 224 Y N -0.345 119.924 120.300 -0.052 0.000 2.581 224 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 224 Y C 0.337 176.168 175.900 -0.116 0.000 1.108 224 Y CA -0.738 57.295 58.100 -0.111 0.000 1.033 224 Y CB 1.435 39.774 38.460 -0.201 0.000 1.318 224 Y HN 0.416 nan 8.280 nan 0.000 0.459 225 I N -1.662 118.934 120.570 0.043 0.000 3.108 225 I HA 0.696 4.866 4.170 -0.000 0.000 0.312 225 I C -1.834 174.226 176.117 -0.095 0.000 1.095 225 I CA -1.309 60.006 61.300 0.025 0.000 1.000 225 I CB 2.565 40.606 38.000 0.068 0.000 1.229 225 I HN 0.422 nan 8.210 nan 0.000 0.454 226 Y N 2.006 122.355 120.300 0.082 0.000 2.352 226 Y HA 0.673 5.223 4.550 0.001 0.000 0.339 226 Y C -0.301 175.648 175.900 0.081 0.000 0.992 226 Y CA -0.837 57.308 58.100 0.075 0.000 1.100 226 Y CB 2.113 40.590 38.460 0.028 0.000 1.192 226 Y HN 0.243 nan 8.280 nan 0.000 0.458 227 V N 2.948 123.025 119.914 0.271 0.000 2.487 227 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 227 V C -0.437 175.827 176.094 0.284 0.000 1.028 227 V CA -1.195 61.236 62.300 0.219 0.000 0.860 227 V CB 1.715 33.640 31.823 0.170 0.000 0.991 227 V HN 0.737 nan 8.190 nan 0.000 0.427 228 E N 3.116 123.421 120.200 0.175 0.000 2.200 228 E HA 0.709 5.059 4.350 -0.000 0.000 0.283 228 E C -0.446 176.247 176.600 0.155 0.000 1.015 228 E CA -0.190 56.294 56.400 0.139 0.000 0.819 228 E CB 1.312 31.021 29.700 0.016 0.000 1.081 228 E HN 0.939 nan 8.360 nan 0.000 0.397 229 A N 3.797 126.762 122.820 0.241 0.000 2.608 229 A HA 0.264 4.584 4.320 -0.000 0.000 0.292 229 A C -1.119 176.600 177.584 0.225 0.000 1.066 229 A CA -0.673 51.494 52.037 0.217 0.000 0.676 229 A CB 0.358 19.479 19.000 0.201 0.000 1.277 229 A HN 0.711 nan 8.150 nan 0.000 0.413 230 Y N 0.557 121.046 120.300 0.315 0.000 2.314 230 Y HA 0.098 4.648 4.550 -0.000 0.000 0.293 230 Y C 0.979 176.978 175.900 0.166 0.000 1.129 230 Y CA 1.668 59.915 58.100 0.244 0.000 1.201 230 Y CB 0.232 38.817 38.460 0.208 0.000 0.999 230 Y HN 0.506 nan 8.280 nan 0.000 0.541 231 K N -0.178 120.240 120.400 0.031 0.000 2.371 231 K HA 0.158 4.478 4.320 -0.000 0.000 0.251 231 K C 0.435 176.660 176.600 -0.625 0.000 0.934 231 K CA -0.583 55.515 56.287 -0.314 0.000 0.798 231 K CB 2.156 34.241 32.500 -0.692 0.000 1.204 231 K HN -0.075 nan 8.250 nan 0.000 0.427 232 Q N 0.656 119.908 119.800 -0.913 0.000 2.135 232 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 232 Q C 1.660 177.288 176.000 -0.621 0.000 0.981 232 Q CA 2.132 57.192 55.803 -1.237 0.000 0.856 232 Q CB 0.108 28.222 28.738 -1.041 0.000 0.902 232 Q HN 0.746 nan 8.270 nan 0.000 0.425 233 T N -0.771 113.524 114.554 -0.432 0.000 2.759 233 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 233 T C 1.186 175.821 174.700 -0.109 0.000 1.042 233 T CA 1.760 63.715 62.100 -0.240 0.000 1.140 233 T CB -0.251 68.519 68.868 -0.163 0.000 0.864 233 T HN 0.563 nan 8.240 nan 0.000 0.455 234 H N -0.420 118.556 119.070 -0.156 0.000 2.387 234 H HA -0.028 4.527 4.556 -0.000 0.000 0.299 234 H C 2.372 177.631 175.328 -0.116 0.000 1.090 234 H CA 1.170 57.161 56.048 -0.095 0.000 1.332 234 H CB 0.018 29.757 29.762 -0.037 0.000 1.386 234 H HN 0.227 nan 8.280 nan 0.000 0.516 235 V N 1.196 121.050 119.914 -0.099 0.000 2.261 235 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 235 V C 2.413 178.458 176.094 -0.082 0.000 1.047 235 V CA 1.985 64.215 62.300 -0.117 0.000 1.015 235 V CB -0.466 31.196 31.823 -0.268 0.000 0.642 235 V HN 0.351 nan 8.190 nan 0.000 0.446 236 K N -0.073 120.239 120.400 -0.147 0.000 2.044 236 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 236 K C 2.257 178.864 176.600 0.011 0.000 1.049 236 K CA 2.098 58.296 56.287 -0.149 0.000 0.927 236 K CB -0.198 32.130 32.500 -0.286 0.000 0.713 236 K HN 0.539 nan 8.250 nan 0.000 0.443 237 Q N -0.429 119.372 119.800 0.001 0.000 2.124 237 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 237 Q C 2.092 178.089 176.000 -0.004 0.000 0.977 237 Q CA 1.462 57.277 55.803 0.021 0.000 0.850 237 Q CB -0.110 28.636 28.738 0.014 0.000 0.901 237 Q HN 0.457 nan 8.270 nan 0.000 0.429 238 A N 1.301 124.121 122.820 0.001 0.000 1.929 238 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 238 A C 2.016 179.597 177.584 -0.005 0.000 1.176 238 A CA 1.187 53.219 52.037 -0.007 0.000 0.628 238 A CB -0.613 18.405 19.000 0.030 0.000 0.816 238 A HN 0.539 nan 8.150 nan 0.000 0.444 239 I N -3.416 117.169 120.570 0.025 0.000 3.684 239 I HA 0.152 4.322 4.170 -0.000 0.000 0.304 239 I C 0.644 176.750 176.117 -0.020 0.000 1.278 239 I CA -0.078 61.235 61.300 0.022 0.000 1.272 239 I CB -0.120 37.908 38.000 0.045 0.000 1.029 239 I HN 0.064 nan 8.210 nan 0.000 0.458 240 E N 2.864 123.058 120.200 -0.010 0.000 2.465 240 E HA 0.039 4.389 4.350 -0.000 0.000 0.260 240 E C 1.252 177.717 176.600 -0.226 0.000 0.980 240 E CA 1.367 57.641 56.400 -0.211 0.000 0.927 240 E CB 0.657 30.305 29.700 -0.088 0.000 0.934 240 E HN 0.599 nan 8.360 nan 0.000 0.459 241 G N 3.109 111.721 108.800 -0.314 0.000 2.205 241 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 241 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 241 G C 0.240 175.057 174.900 -0.139 0.000 0.980 241 G CA 0.268 45.249 45.100 -0.198 0.000 0.632 241 G HN 0.487 nan 8.290 nan 0.000 0.533 242 V N 2.031 121.864 119.914 -0.134 0.000 2.356 242 V HA 0.516 4.636 4.120 -0.000 0.000 0.258 242 V C 1.961 178.000 176.094 -0.092 0.000 1.065 242 V CA 0.552 62.803 62.300 -0.082 0.000 0.935 242 V CB 0.455 32.247 31.823 -0.052 0.000 1.061 242 V HN 0.536 nan 8.190 nan 0.000 0.484 243 G N 4.151 112.904 108.800 -0.077 0.000 2.476 243 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 243 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 243 G C 1.280 176.141 174.900 -0.066 0.000 1.164 243 G CA 0.736 45.791 45.100 -0.075 0.000 0.768 243 G HN 0.638 nan 8.290 nan 0.000 0.560 244 N N 0.282 118.952 118.700 -0.051 0.000 2.443 244 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 244 N C 1.769 177.246 175.510 -0.055 0.000 1.037 244 N CA 0.575 53.597 53.050 -0.046 0.000 0.896 244 N CB -0.101 38.366 38.487 -0.033 0.000 0.959 244 N HN 0.349 nan 8.380 nan 0.000 0.442 245 L N 0.776 121.964 121.223 -0.059 0.000 2.728 245 L HA 0.224 4.564 4.340 -0.000 0.000 0.238 245 L C 1.976 178.806 176.870 -0.067 0.000 1.143 245 L CA -0.183 54.624 54.840 -0.054 0.000 0.937 245 L CB 0.092 42.132 42.059 -0.031 0.000 1.225 245 L HN 0.116 nan 8.230 nan 0.000 0.507 246 R N 1.028 121.472 120.500 -0.092 0.000 2.127 246 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 246 R C 1.536 177.789 176.300 -0.078 0.000 1.134 246 R CA 1.351 57.379 56.100 -0.121 0.000 0.975 246 R CB -0.545 29.683 30.300 -0.121 0.000 0.865 246 R HN 0.376 nan 8.270 nan 0.000 0.447 247 L N 0.791 121.985 121.223 -0.049 0.000 2.610 247 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 247 L C 1.785 178.651 176.870 -0.006 0.000 1.149 247 L CA 0.629 55.460 54.840 -0.015 0.000 0.872 247 L CB 0.045 42.088 42.059 -0.027 0.000 0.992 247 L HN 0.449 nan 8.230 nan 0.000 0.447 248 G N -2.000 106.787 108.800 -0.022 0.000 3.393 248 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.255 248 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.255 248 G C 1.008 175.907 174.900 -0.002 0.000 1.097 248 G CA -0.281 44.821 45.100 0.003 0.000 0.780 248 G HN 0.178 nan 8.290 nan 0.000 0.540 249 Y N -0.031 120.125 120.300 -0.240 0.000 2.286 249 Y HA 0.024 4.574 4.550 -0.000 0.000 0.293 249 Y C 1.989 177.672 175.900 -0.361 0.000 1.124 249 Y CA 0.930 58.785 58.100 -0.409 0.000 1.178 249 Y CB -0.023 38.011 38.460 -0.709 0.000 1.010 249 Y HN 0.323 nan 8.280 nan 0.000 0.536 250 W N 0.520 121.778 121.300 -0.069 0.000 2.576 250 W HA 0.047 4.707 4.660 -0.000 0.000 0.270 250 W C 0.028 176.470 176.519 -0.127 0.000 1.255 250 W CA 0.173 57.426 57.345 -0.153 0.000 1.314 250 W CB 0.190 29.628 29.460 -0.036 0.000 1.101 250 W HN -0.158 nan 8.180 nan 0.000 0.595 251 N N 0.368 119.149 118.700 0.134 0.000 2.310 251 N HA 0.241 4.981 4.740 -0.000 0.000 0.292 251 N C -1.354 174.202 175.510 0.076 0.000 1.049 251 N CA -0.466 52.642 53.050 0.096 0.000 0.849 251 N CB 2.023 40.584 38.487 0.122 0.000 1.532 251 N HN -0.160 nan 8.380 nan 0.000 0.479 252 Q N 0.929 120.775 119.800 0.076 0.000 2.356 252 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 252 Q C -0.771 175.372 176.000 0.239 0.000 1.058 252 Q CA -0.526 55.362 55.803 0.142 0.000 0.802 252 Q CB 2.531 31.330 28.738 0.101 0.000 1.303 252 Q HN 0.299 nan 8.270 nan 0.000 0.444 253 Q N 1.432 121.368 119.800 0.226 0.000 2.256 253 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 253 Q C -0.790 175.312 176.000 0.170 0.000 0.936 253 Q CA -0.511 55.400 55.803 0.181 0.000 0.903 253 Q CB 2.222 31.000 28.738 0.067 0.000 1.263 253 Q HN 0.565 nan 8.270 nan 0.000 0.440 254 M N 2.484 122.114 119.600 0.051 0.000 2.217 254 M HA 0.148 4.628 4.480 -0.000 0.000 0.354 254 M C -0.750 175.401 176.300 -0.249 0.000 1.225 254 M CA -0.387 54.686 55.300 -0.379 0.000 1.137 254 M CB 0.717 32.937 32.600 -0.633 0.000 1.576 254 M HN 0.351 nan 8.290 nan 0.000 0.461 255 V N 8.008 127.755 119.914 -0.278 0.000 2.508 255 V HA 0.171 4.290 4.120 -0.000 0.000 0.281 255 V C -2.021 173.962 176.094 -0.184 0.000 1.041 255 V CA -1.268 60.944 62.300 -0.148 0.000 1.016 255 V CB 0.280 32.060 31.823 -0.072 0.000 0.984 255 V HN 0.754 nan 8.190 nan 0.000 0.478 256 P HA 0.131 nan 4.420 nan 0.000 0.265 256 P C 1.112 178.344 177.300 -0.114 0.000 1.193 256 P CA 0.145 63.178 63.100 -0.112 0.000 0.765 256 P CB 0.530 32.185 31.700 -0.075 0.000 0.823 257 I N 2.236 122.739 120.570 -0.112 0.000 2.194 257 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 257 I C 1.925 177.993 176.117 -0.082 0.000 1.093 257 I CA 1.714 62.952 61.300 -0.103 0.000 1.355 257 I CB -0.487 37.462 38.000 -0.085 0.000 1.046 257 I HN 0.449 nan 8.210 nan 0.000 0.413 258 K N 0.596 120.956 120.400 -0.066 0.000 2.360 258 K HA -0.159 4.161 4.320 -0.000 0.000 0.201 258 K C 1.361 177.926 176.600 -0.059 0.000 1.046 258 K CA 1.066 57.320 56.287 -0.055 0.000 0.945 258 K CB -0.073 32.400 32.500 -0.044 0.000 0.750 258 K HN 0.436 nan 8.250 nan 0.000 0.464 259 E N -0.147 120.012 120.200 -0.068 0.000 2.481 259 E HA 0.091 4.441 4.350 -0.000 0.000 0.198 259 E C 1.317 177.860 176.600 -0.094 0.000 1.027 259 E CA -0.155 56.203 56.400 -0.070 0.000 0.900 259 E CB 0.255 29.920 29.700 -0.059 0.000 0.993 259 E HN 0.242 nan 8.360 nan 0.000 0.482 260 M N 0.400 119.937 119.600 -0.104 0.000 2.213 260 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 260 M C 2.413 178.630 176.300 -0.138 0.000 1.062 260 M CA 1.729 56.950 55.300 -0.132 0.000 1.105 260 M CB -0.343 32.182 32.600 -0.125 0.000 1.385 260 M HN 0.144 nan 8.290 nan 0.000 0.417 261 T N -2.842 111.649 114.554 -0.105 0.000 3.023 261 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 261 T C 1.234 175.873 174.700 -0.101 0.000 1.093 261 T CA 0.956 62.997 62.100 -0.097 0.000 1.129 261 T CB -0.368 68.458 68.868 -0.070 0.000 0.899 261 T HN 0.224 nan 8.240 nan 0.000 0.491 262 D N 1.427 121.767 120.400 -0.099 0.000 2.218 262 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 262 D C 2.188 178.410 176.300 -0.131 0.000 0.976 262 D CA 0.588 54.534 54.000 -0.089 0.000 0.853 262 D CB -0.327 40.433 40.800 -0.067 0.000 0.939 262 D HN 0.320 nan 8.370 nan 0.000 0.481 263 V N 0.721 120.503 119.914 -0.219 0.000 2.469 263 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 263 V C 2.155 178.090 176.094 -0.265 0.000 1.064 263 V CA 1.207 63.276 62.300 -0.385 0.000 1.066 263 V CB -0.257 31.173 31.823 -0.655 0.000 0.667 263 V HN 0.230 nan 8.190 nan 0.000 0.461 264 L N -0.792 120.324 121.223 -0.179 0.000 2.728 264 L HA 0.227 4.567 4.340 -0.000 0.000 0.238 264 L C 0.946 177.769 176.870 -0.079 0.000 1.143 264 L CA 0.006 54.771 54.840 -0.124 0.000 0.937 264 L CB 0.063 42.055 42.059 -0.111 0.000 1.225 264 L HN 0.132 nan 8.230 nan 0.000 0.507 265 K N 1.362 121.719 120.400 -0.071 0.000 2.298 265 K HA 0.377 4.697 4.320 -0.000 0.000 0.280 265 K C -0.913 175.675 176.600 -0.020 0.000 1.032 265 K CA -0.125 56.138 56.287 -0.041 0.000 0.958 265 K CB 1.100 33.578 32.500 -0.036 0.000 0.978 265 K HN -0.172 nan 8.250 nan 0.000 0.472 266 V N 5.392 125.300 119.914 -0.009 0.000 2.531 266 V HA 0.310 4.430 4.120 -0.000 0.000 0.301 266 V C -0.743 175.361 176.094 0.016 0.000 1.034 266 V CA -0.968 61.339 62.300 0.012 0.000 0.865 266 V CB 1.568 33.393 31.823 0.003 0.000 0.995 266 V HN 0.648 nan 8.190 nan 0.000 0.424 267 V N 2.065 121.998 119.914 0.032 0.000 2.495 267 V HA 0.766 4.886 4.120 -0.000 0.000 0.298 267 V C -0.586 175.525 176.094 0.028 0.000 1.031 267 V CA -0.710 61.602 62.300 0.022 0.000 0.871 267 V CB 1.879 33.711 31.823 0.014 0.000 0.988 267 V HN 0.719 nan 8.190 nan 0.000 0.432 268 K N 3.906 124.316 120.400 0.017 0.000 2.450 268 K HA 0.536 4.856 4.320 -0.000 0.000 0.257 268 K C -0.259 176.346 176.600 0.008 0.000 0.953 268 K CA -0.253 56.044 56.287 0.017 0.000 0.844 268 K CB 2.465 34.975 32.500 0.016 0.000 1.103 268 K HN 0.928 nan 8.250 nan 0.000 0.429 269 E N 0.000 120.203 120.200 0.005 0.000 2.725 269 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 269 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 269 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 269 E HN 0.000 nan 8.360 nan 0.000 0.440