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 1cho_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 0.000 177.586 177.584 0.003 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.001 19.000 0.002 0.000 0.831 150 N N -0.429 118.273 118.700 0.004 0.000 2.143 150 N HA 0.228 4.968 4.740 -0.000 0.000 0.229 150 N C -0.217 175.295 175.510 0.003 0.000 1.294 150 N CA 0.692 53.745 53.050 0.004 0.000 0.883 150 N CB 1.141 39.631 38.487 0.006 0.000 1.148 150 N HN 0.645 nan 8.380 nan 0.000 0.511 151 T N 2.655 117.211 114.554 0.002 0.000 2.811 151 T HA 0.317 4.667 4.350 -0.000 0.000 0.309 151 T C -2.331 172.369 174.700 -0.000 0.000 1.005 151 T CA -1.477 60.623 62.100 0.001 0.000 0.955 151 T CB 0.288 69.157 68.868 0.001 0.000 0.970 151 T HN -0.000 nan 8.240 nan 0.000 0.496 152 P HA 0.302 nan 4.420 nan 0.000 0.272 152 P C -0.017 177.281 177.300 -0.004 0.000 1.223 152 P CA -0.293 62.806 63.100 -0.002 0.000 0.784 152 P CB 1.033 32.731 31.700 -0.004 0.000 0.923 153 D N 0.633 121.031 120.400 -0.004 0.000 2.201 153 D HA 0.024 4.664 4.640 -0.000 0.000 0.209 153 D C 0.690 176.986 176.300 -0.006 0.000 0.961 153 D CA 1.004 55.001 54.000 -0.004 0.000 0.861 153 D CB 0.261 41.059 40.800 -0.004 0.000 0.997 153 D HN 0.372 nan 8.370 nan 0.000 0.486 154 R N 0.766 121.262 120.500 -0.007 0.000 2.368 154 R HA 0.316 4.656 4.340 -0.000 0.000 0.302 154 R C -0.230 176.062 176.300 -0.013 0.000 1.002 154 R CA -1.005 55.089 56.100 -0.010 0.000 0.929 154 R CB 1.570 31.864 30.300 -0.009 0.000 1.073 154 R HN -0.010 nan 8.270 nan 0.000 0.464 155 L N 2.742 123.955 121.223 -0.017 0.000 2.559 155 L HA -0.096 4.244 4.340 -0.000 0.000 0.282 155 L C -0.323 176.532 176.870 -0.024 0.000 1.232 155 L CA 1.166 55.992 54.840 -0.022 0.000 0.885 155 L CB 0.352 42.393 42.059 -0.029 0.000 1.131 155 L HN 0.478 nan 8.230 nan 0.000 0.498 156 Q N 4.576 124.361 119.800 -0.024 0.000 2.297 156 Q HA 0.486 4.826 4.340 -0.000 0.000 0.269 156 Q C -1.143 174.836 176.000 -0.035 0.000 1.051 156 Q CA -0.651 55.138 55.803 -0.024 0.000 0.869 156 Q CB 2.072 30.801 28.738 -0.014 0.000 1.346 156 Q HN 0.773 nan 8.270 nan 0.000 0.457 157 Q N -0.965 118.813 119.800 -0.036 0.000 2.456 157 Q HA 0.863 5.203 4.340 -0.000 0.000 0.284 157 Q C -1.933 174.047 176.000 -0.033 0.000 1.061 157 Q CA -1.040 54.732 55.803 -0.050 0.000 0.799 157 Q CB 2.345 31.039 28.738 -0.074 0.000 1.445 157 Q HN 0.601 nan 8.270 nan 0.000 0.411 158 A N 1.034 123.832 122.820 -0.037 0.000 2.566 158 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 158 A C -1.180 176.389 177.584 -0.026 0.000 1.059 158 A CA -0.448 51.576 52.037 -0.021 0.000 0.691 158 A CB 1.906 20.902 19.000 -0.007 0.000 1.282 158 A HN 0.841 nan 8.150 nan 0.000 0.401 159 S N 1.376 117.071 115.700 -0.009 0.000 2.549 159 S HA 0.890 5.360 4.470 -0.000 0.000 0.297 159 S C -0.263 174.334 174.600 -0.004 0.000 1.115 159 S CA -0.522 57.681 58.200 0.004 0.000 1.059 159 S CB 1.314 64.535 63.200 0.036 0.000 1.046 159 S HN 1.893 nan 8.310 nan 0.000 0.506 160 L N -1.598 119.617 121.223 -0.013 0.000 2.710 160 L HA 0.771 5.111 4.340 -0.000 0.000 0.260 160 L C -3.223 173.626 176.870 -0.034 0.000 0.993 160 L CA -2.074 52.752 54.840 -0.024 0.000 0.877 160 L CB 1.394 43.433 42.059 -0.033 0.000 1.461 160 L HN 0.423 nan 8.230 nan 0.000 0.413 161 P HA 0.432 nan 4.420 nan 0.000 0.284 161 P C -0.748 176.523 177.300 -0.050 0.000 1.253 161 P CA -0.391 62.691 63.100 -0.030 0.000 0.800 161 P CB 1.395 33.085 31.700 -0.015 0.000 0.961 162 L N 2.189 123.383 121.223 -0.048 0.000 2.417 162 L HA 0.261 4.601 4.340 -0.000 0.000 0.268 162 L C 0.395 177.250 176.870 -0.025 0.000 1.158 162 L CA -0.559 54.248 54.840 -0.055 0.000 0.819 162 L CB 0.152 42.183 42.059 -0.045 0.000 1.112 162 L HN 0.245 nan 8.230 nan 0.000 0.458 163 L N 0.971 122.184 121.223 -0.017 0.000 2.313 163 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 163 L C 0.243 177.127 176.870 0.024 0.000 1.010 163 L CA -0.099 54.748 54.840 0.011 0.000 0.814 163 L CB 2.039 44.108 42.059 0.016 0.000 1.304 163 L HN 0.672 nan 8.230 nan 0.000 0.441 164 S N -0.744 114.981 115.700 0.042 0.000 2.617 164 S HA 0.261 4.731 4.470 -0.000 0.000 0.269 164 S C 0.691 175.330 174.600 0.065 0.000 1.292 164 S CA -0.537 57.689 58.200 0.045 0.000 1.010 164 S CB 0.527 63.754 63.200 0.045 0.000 0.944 164 S HN 0.628 nan 8.310 nan 0.000 0.536 165 N N 0.813 119.551 118.700 0.062 0.000 2.244 165 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 165 N C 1.852 177.420 175.510 0.097 0.000 1.016 165 N CA 1.600 54.698 53.050 0.081 0.000 0.866 165 N CB -0.306 38.222 38.487 0.068 0.000 0.980 165 N HN 0.907 nan 8.380 nan 0.000 0.430 166 T N -0.545 114.055 114.554 0.078 0.000 2.737 166 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 166 T C 1.597 176.353 174.700 0.093 0.000 1.038 166 T CA 0.892 63.037 62.100 0.075 0.000 1.144 166 T CB -0.255 68.645 68.868 0.052 0.000 0.866 166 T HN 0.106 nan 8.240 nan 0.000 0.434 167 N N 0.470 119.233 118.700 0.105 0.000 2.216 167 N HA -0.040 4.699 4.740 -0.000 0.000 0.183 167 N C 2.147 177.813 175.510 0.261 0.000 1.017 167 N CA 1.032 54.172 53.050 0.149 0.000 0.861 167 N CB -0.776 37.799 38.487 0.146 0.000 0.986 167 N HN 0.456 nan 8.380 nan 0.000 0.428 168 c N 1.916 120.651 118.600 0.226 0.000 2.422 168 c HA -0.024 4.546 4.570 -0.000 0.000 0.279 168 c C 2.186 176.484 174.090 0.347 0.000 1.305 168 c CA 0.719 57.224 56.329 0.294 0.000 1.757 168 c CB -0.705 41.922 42.510 0.195 0.000 1.962 168 c HN 0.404 nan 8.230 nan 0.000 0.499 169 K N 0.263 120.805 120.400 0.236 0.000 2.442 169 K HA -0.055 4.265 4.320 -0.000 0.000 0.198 169 K C 1.865 178.548 176.600 0.138 0.000 1.042 169 K CA 0.704 57.116 56.287 0.207 0.000 0.958 169 K CB -0.087 32.501 32.500 0.146 0.000 0.766 169 K HN 0.545 nan 8.250 nan 0.000 0.474 170 K N 0.058 120.515 120.400 0.094 0.000 2.288 170 K HA -0.095 4.224 4.320 -0.000 0.000 0.201 170 K C 1.310 177.756 176.600 -0.257 0.000 1.048 170 K CA 1.246 57.473 56.287 -0.100 0.000 0.956 170 K CB 0.043 32.420 32.500 -0.205 0.000 0.746 170 K HN 0.326 nan 8.250 nan 0.000 0.461 171 Y N -2.150 118.091 120.300 -0.097 0.000 2.500 171 Y HA 0.032 4.582 4.550 0.000 0.000 0.284 171 Y C 1.545 177.173 175.900 -0.452 0.000 1.118 171 Y CA 0.070 57.963 58.100 -0.345 0.000 1.241 171 Y CB 0.187 38.336 38.460 -0.518 0.000 1.171 171 Y HN 0.014 nan 8.280 nan 0.000 0.540 172 W N -0.073 121.384 121.300 0.261 0.000 3.008 172 W HA 0.418 5.078 4.660 0.000 0.000 0.355 172 W C 1.439 178.064 176.519 0.176 0.000 1.095 172 W CA 0.356 57.842 57.345 0.236 0.000 1.738 172 W CB 0.399 30.040 29.460 0.301 0.000 1.091 172 W HN 0.186 nan 8.180 nan 0.000 0.574 173 G N 1.610 110.596 108.800 0.310 0.000 2.596 173 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.295 173 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.295 173 G C 1.036 176.058 174.900 0.204 0.000 1.240 173 G CA 1.674 46.895 45.100 0.200 0.000 0.985 173 G HN 0.297 nan 8.290 nan 0.000 0.555 174 T N -1.312 113.331 114.554 0.149 0.000 3.098 174 T HA 0.117 4.467 4.350 -0.000 0.000 0.266 174 T C 1.864 176.639 174.700 0.125 0.000 1.145 174 T CA 1.799 63.968 62.100 0.116 0.000 1.092 174 T CB -0.078 68.835 68.868 0.074 0.000 0.908 174 T HN 0.653 nan 8.240 nan 0.000 0.526 175 K N 0.541 121.048 120.400 0.177 0.000 2.442 175 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 175 K C 0.271 177.012 176.600 0.235 0.000 1.042 175 K CA 0.383 56.761 56.287 0.151 0.000 0.958 175 K CB -0.031 32.568 32.500 0.166 0.000 0.766 175 K HN 0.423 nan 8.250 nan 0.000 0.474 176 I N 2.909 123.629 120.570 0.251 0.000 2.301 176 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 176 I C 0.108 176.310 176.117 0.142 0.000 1.046 176 I CA -0.160 61.273 61.300 0.222 0.000 1.282 176 I CB 0.509 38.639 38.000 0.217 0.000 1.409 176 I HN -0.028 nan 8.210 nan 0.000 0.484 177 K N 4.417 124.892 120.400 0.124 0.000 2.211 177 K HA 0.325 4.645 4.320 -0.000 0.000 0.237 177 K C 0.281 176.919 176.600 0.065 0.000 1.002 177 K CA -0.847 55.487 56.287 0.079 0.000 0.885 177 K CB 1.312 33.847 32.500 0.058 0.000 1.136 177 K HN 0.233 nan 8.250 nan 0.000 0.448 178 D N 1.117 121.544 120.400 0.046 0.000 2.190 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 178 D C 1.062 177.383 176.300 0.035 0.000 0.992 178 D CA 1.408 55.431 54.000 0.037 0.000 0.854 178 D CB -0.029 40.788 40.800 0.028 0.000 0.936 178 D HN 0.629 nan 8.370 nan 0.000 0.462 179 A N -0.625 122.215 122.820 0.032 0.000 2.411 179 A HA 0.284 4.604 4.320 -0.000 0.000 0.251 179 A C 0.483 178.090 177.584 0.039 0.000 1.317 179 A CA -0.022 52.031 52.037 0.027 0.000 0.904 179 A CB -0.336 18.667 19.000 0.006 0.000 0.993 179 A HN 0.095 nan 8.150 nan 0.000 0.504 180 M N -0.806 118.823 119.600 0.048 0.000 2.602 180 M HA 0.648 5.128 4.480 -0.000 0.000 0.312 180 M C -0.944 175.375 176.300 0.031 0.000 1.181 180 M CA -0.488 54.836 55.300 0.039 0.000 0.910 180 M CB 2.522 35.152 32.600 0.049 0.000 1.723 180 M HN 0.208 nan 8.290 nan 0.000 0.459 181 I N 0.603 121.189 120.570 0.027 0.000 2.619 181 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 181 I C -1.451 174.693 176.117 0.045 0.000 1.100 181 I CA -0.306 61.013 61.300 0.031 0.000 1.043 181 I CB 1.388 39.401 38.000 0.022 0.000 1.239 181 I HN 0.772 nan 8.210 nan 0.000 0.420 182 c N 5.642 124.258 118.600 0.026 0.000 2.399 182 c HA 1.013 5.583 4.570 -0.000 0.000 0.348 182 c C 0.169 174.260 174.090 0.003 0.000 1.183 182 c CA -0.339 56.014 56.329 0.040 0.000 2.023 182 c CB 0.767 43.285 42.510 0.014 0.000 2.361 182 c HN 0.864 nan 8.230 nan 0.000 0.521 183 A N 1.072 123.908 122.820 0.027 0.000 2.594 183 A HA 0.948 5.268 4.320 -0.000 0.000 0.295 183 A C -0.141 177.433 177.584 -0.016 0.000 1.071 183 A CA 0.429 52.425 52.037 -0.069 0.000 0.685 183 A CB 0.989 19.810 19.000 -0.297 0.000 1.285 183 A HN 2.549 nan 8.150 nan 0.000 0.405 184 G N -0.163 108.613 108.800 -0.040 0.000 2.418 184 G HA2 0.516 4.476 3.960 -0.000 0.000 0.206 184 G HA3 0.516 4.476 3.960 -0.000 0.000 0.206 184 G C 0.755 175.618 174.900 -0.062 0.000 1.202 184 G CA 1.519 46.604 45.100 -0.025 0.000 1.061 184 G HN 2.651 nan 8.290 nan 0.000 0.563 185 A N -2.190 120.590 122.820 -0.067 0.000 2.979 185 A HA 0.045 4.365 4.320 -0.000 0.000 0.260 185 A C 1.765 179.334 177.584 -0.025 0.000 1.282 185 A CA 2.792 54.776 52.037 -0.089 0.000 0.971 185 A CB -2.237 16.634 19.000 -0.214 0.000 1.124 185 A HN 2.633 nan 8.150 nan 0.000 0.826 186 S N -1.938 113.754 115.700 -0.013 0.000 2.575 186 S HA 0.499 4.969 4.470 -0.000 0.000 0.237 186 S C 1.711 176.315 174.600 0.007 0.000 0.975 186 S CA 1.047 59.247 58.200 0.001 0.000 0.960 186 S CB 0.294 63.492 63.200 -0.003 0.000 0.822 186 S HN 2.459 nan 8.310 nan 0.000 0.472 187 G N 0.324 109.129 108.800 0.009 0.000 2.168 187 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.197 187 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.197 187 G C -0.035 174.873 174.900 0.012 0.000 0.997 187 G CA -0.060 45.047 45.100 0.012 0.000 0.658 187 G HN 1.618 nan 8.290 nan 0.000 0.513 188 V N -2.902 117.020 119.914 0.013 0.000 3.007 188 V HA 0.971 5.091 4.120 -0.000 0.000 0.311 188 V C -0.364 175.745 176.094 0.024 0.000 1.120 188 V CA -0.217 62.093 62.300 0.016 0.000 0.980 188 V CB 1.972 33.803 31.823 0.014 0.000 1.033 188 V HN 1.258 nan 8.190 nan 0.000 0.429 189 S N 1.405 117.123 115.700 0.029 0.000 2.543 189 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 189 S C -0.404 174.217 174.600 0.035 0.000 1.148 189 S CA -0.326 57.897 58.200 0.037 0.000 0.914 189 S CB 2.039 65.260 63.200 0.036 0.000 1.096 189 S HN 1.178 nan 8.310 nan 0.000 0.471 190 S N 2.088 117.813 115.700 0.040 0.000 2.579 190 S HA 0.531 5.001 4.470 -0.000 0.000 0.275 190 S C -0.089 174.510 174.600 -0.002 0.000 1.345 190 S CA -0.257 57.954 58.200 0.020 0.000 1.031 190 S CB 0.680 63.873 63.200 -0.010 0.000 0.892 190 S HN 0.795 nan 8.310 nan 0.000 0.529 191 c N 2.335 120.933 118.600 -0.003 0.000 3.336 191 c HA 0.575 5.145 4.570 -0.000 0.000 0.352 191 c C -0.729 173.359 174.090 -0.003 0.000 1.567 191 c CA -0.978 55.352 56.329 0.002 0.000 1.328 191 c CB 0.844 43.360 42.510 0.011 0.000 1.922 191 c HN 0.874 nan 8.230 nan 0.000 0.439 192 M N 2.322 121.924 119.600 0.002 0.000 2.336 192 M HA 0.316 4.796 4.480 -0.000 0.000 0.371 192 M C 1.234 177.533 176.300 -0.002 0.000 1.542 192 M CA 2.231 57.532 55.300 0.001 0.000 0.959 192 M CB -0.259 32.344 32.600 0.005 0.000 2.033 192 M HN 1.107 nan 8.290 nan 0.000 0.472 193 G N 1.880 110.678 108.800 -0.005 0.000 2.218 193 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 193 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 193 G C 0.682 175.579 174.900 -0.005 0.000 0.994 193 G CA 0.049 45.146 45.100 -0.004 0.000 0.637 193 G HN 0.632 nan 8.290 nan 0.000 0.505 194 D N 0.904 121.299 120.400 -0.009 0.000 2.348 194 D HA 0.210 4.850 4.640 -0.000 0.000 0.211 194 D C 1.402 177.694 176.300 -0.012 0.000 0.998 194 D CA 0.670 54.666 54.000 -0.007 0.000 0.873 194 D CB 0.178 40.975 40.800 -0.006 0.000 0.925 194 D HN 0.319 nan 8.370 nan 0.000 0.524 195 S N -0.774 114.913 115.700 -0.022 0.000 2.558 195 S HA 0.247 4.716 4.470 -0.000 0.000 0.293 195 S C 1.533 176.129 174.600 -0.007 0.000 1.292 195 S CA 0.964 59.148 58.200 -0.027 0.000 1.063 195 S CB 0.674 63.862 63.200 -0.019 0.000 0.831 195 S HN 0.490 nan 8.310 nan 0.000 0.499 196 G N 2.664 111.462 108.800 -0.003 0.000 2.267 196 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 196 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 196 G C 0.526 175.443 174.900 0.028 0.000 0.998 196 G CA 0.262 45.372 45.100 0.017 0.000 0.620 196 G HN 1.147 nan 8.290 nan 0.000 0.529 197 G N 0.858 109.673 108.800 0.026 0.000 2.653 197 G HA2 0.569 4.529 3.960 -0.000 0.000 0.265 197 G HA3 0.569 4.529 3.960 -0.000 0.000 0.265 197 G C -1.750 173.183 174.900 0.054 0.000 1.237 197 G CA -0.095 45.023 45.100 0.029 0.000 0.946 197 G HN 0.399 nan 8.290 nan 0.000 0.522 198 P HA 0.313 nan 4.420 nan 0.000 0.281 198 P C -1.059 176.255 177.300 0.022 0.000 1.249 198 P CA -0.492 62.625 63.100 0.029 0.000 0.810 198 P CB 1.859 33.549 31.700 -0.017 0.000 1.008 199 L N 4.109 125.333 121.223 0.002 0.000 2.377 199 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 199 L C -0.767 176.077 176.870 -0.044 0.000 0.991 199 L CA -0.771 54.006 54.840 -0.105 0.000 0.851 199 L CB 1.244 43.092 42.059 -0.352 0.000 1.218 199 L HN 0.232 nan 8.230 nan 0.000 0.420 200 V N 1.611 121.517 119.914 -0.013 0.000 2.680 200 V HA 0.792 4.912 4.120 -0.000 0.000 0.309 200 V C -0.471 175.798 176.094 0.292 0.000 1.052 200 V CA -0.618 61.758 62.300 0.127 0.000 0.908 200 V CB 1.362 33.248 31.823 0.105 0.000 1.001 200 V HN 0.812 nan 8.190 nan 0.000 0.431 201 C N 3.288 122.764 119.300 0.294 0.000 2.561 201 C HA 0.593 5.053 4.460 -0.000 0.000 0.319 201 C C 0.182 175.204 174.990 0.054 0.000 1.198 201 C CA -0.898 58.242 59.018 0.205 0.000 1.665 201 C CB 1.407 29.179 27.740 0.054 0.000 2.258 201 C HN 1.035 nan 8.230 nan 0.000 0.493 202 K N 1.773 121.990 120.400 -0.305 0.000 2.350 202 K HA 0.210 4.529 4.320 -0.000 0.000 0.279 202 K C -0.093 176.356 176.600 -0.252 0.000 1.027 202 K CA 0.318 56.277 56.287 -0.546 0.000 0.969 202 K CB 0.422 32.453 32.500 -0.780 0.000 0.954 202 K HN 0.529 nan 8.250 nan 0.000 0.474 203 K N 3.645 123.924 120.400 -0.201 0.000 2.756 203 K HA 0.093 4.413 4.320 -0.000 0.000 0.218 203 K C -1.258 175.278 176.600 -0.107 0.000 1.057 203 K CA -0.302 55.917 56.287 -0.114 0.000 1.056 203 K CB 0.399 32.866 32.500 -0.056 0.000 1.235 203 K HN 0.668 nan 8.250 nan 0.000 0.547 204 N N 1.402 120.033 118.700 -0.115 0.000 2.862 204 N HA -0.158 4.582 4.740 -0.000 0.000 0.246 204 N C 0.534 175.974 175.510 -0.116 0.000 1.101 204 N CA 1.320 54.315 53.050 -0.093 0.000 0.679 204 N CB -1.439 37.012 38.487 -0.061 0.000 0.986 204 N HN 0.990 nan 8.380 nan 0.000 0.557 205 G N -1.856 106.841 108.800 -0.172 0.000 2.267 205 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.257 205 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.257 205 G C 0.225 174.986 174.900 -0.232 0.000 0.998 205 G CA 0.776 45.762 45.100 -0.190 0.000 0.620 205 G HN 1.408 nan 8.290 nan 0.000 0.529 206 A N -0.262 122.443 122.820 -0.191 0.000 2.292 206 A HA 0.622 4.942 4.320 -0.000 0.000 0.319 206 A C -0.149 177.358 177.584 -0.128 0.000 1.206 206 A CA -0.529 51.437 52.037 -0.118 0.000 0.835 206 A CB 0.437 19.420 19.000 -0.028 0.000 1.164 206 A HN 0.584 nan 8.150 nan 0.000 0.505 207 W N 2.200 123.495 121.300 -0.009 0.000 2.381 207 W HA 0.364 5.025 4.660 0.003 0.000 0.321 207 W C 0.198 176.712 176.519 -0.009 0.000 1.407 207 W CA 0.539 57.877 57.345 -0.011 0.000 1.274 207 W CB 0.910 30.364 29.460 -0.011 0.000 1.310 207 W HN 0.590 nan 8.180 nan 0.000 0.551 208 T N 4.558 119.247 114.554 0.225 0.000 2.856 208 T HA 0.325 4.675 4.350 -0.000 0.000 0.283 208 T C -0.849 173.922 174.700 0.119 0.000 1.008 208 T CA -0.874 61.302 62.100 0.126 0.000 0.997 208 T CB 1.369 70.275 68.868 0.063 0.000 0.992 208 T HN 0.160 nan 8.240 nan 0.000 0.454 209 L N 4.351 125.625 121.223 0.085 0.000 2.385 209 L HA 0.273 4.613 4.340 -0.000 0.000 0.281 209 L C 0.704 177.606 176.870 0.052 0.000 1.106 209 L CA 0.461 55.340 54.840 0.066 0.000 0.856 209 L CB 0.213 42.308 42.059 0.060 0.000 1.186 209 L HN 0.596 nan 8.230 nan 0.000 0.453 210 V N 4.147 124.083 119.914 0.036 0.000 2.922 210 V HA 0.460 4.580 4.120 -0.000 0.000 0.242 210 V C 0.998 177.103 176.094 0.018 0.000 1.094 210 V CA 0.727 63.037 62.300 0.017 0.000 1.106 210 V CB 0.014 31.834 31.823 -0.004 0.000 0.799 210 V HN 0.844 nan 8.190 nan 0.000 0.474 211 G N -0.512 108.298 108.800 0.017 0.000 2.690 211 G HA2 0.706 4.666 3.960 -0.000 0.000 0.291 211 G HA3 0.706 4.666 3.960 -0.000 0.000 0.291 211 G C -1.585 173.398 174.900 0.138 0.000 1.403 211 G CA -0.584 44.565 45.100 0.081 0.000 0.864 211 G HN 0.049 nan 8.290 nan 0.000 0.480 212 I N 0.814 121.487 120.570 0.171 0.000 2.404 212 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 212 I C 0.158 176.353 176.117 0.129 0.000 0.992 212 I CA -1.119 60.264 61.300 0.139 0.000 1.149 212 I CB 2.193 40.241 38.000 0.080 0.000 1.315 212 I HN 0.101 nan 8.210 nan 0.000 0.446 213 V N 5.130 125.095 119.914 0.084 0.000 2.509 213 V HA -0.046 4.074 4.120 -0.000 0.000 0.297 213 V C 0.858 176.839 176.094 -0.187 0.000 1.014 213 V CA 0.747 62.939 62.300 -0.180 0.000 1.127 213 V CB 0.733 32.504 31.823 -0.087 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.001 120.498 115.700 -0.338 0.000 3.142 214 S HA 0.339 4.809 4.470 -0.000 0.000 0.223 214 S C -0.045 174.539 174.600 -0.026 0.000 0.939 214 S CA -0.103 58.021 58.200 -0.126 0.000 0.826 214 S CB 0.527 63.695 63.200 -0.054 0.000 0.823 214 S HN 0.864 nan 8.310 nan 0.000 0.612 215 W N 0.079 121.183 121.300 -0.327 0.000 3.042 215 W HA 0.685 5.344 4.660 -0.003 0.000 0.342 215 W C -0.344 175.972 176.519 -0.339 0.000 1.240 215 W CA -0.601 56.565 57.345 -0.299 0.000 1.166 215 W CB 0.396 29.681 29.460 -0.292 0.000 1.469 215 W HN 0.489 nan 8.180 nan 0.000 0.579 216 G N 0.301 109.124 108.800 0.037 0.000 2.634 216 G HA2 0.393 4.353 3.960 -0.000 0.000 0.309 216 G HA3 0.393 4.353 3.960 -0.000 0.000 0.309 216 G C -1.087 173.927 174.900 0.190 0.000 1.299 216 G CA -0.334 44.732 45.100 -0.057 0.000 0.798 216 G HN 0.853 nan 8.290 nan 0.000 0.490 217 S N -0.417 115.488 115.700 0.342 0.000 2.552 217 S HA 0.230 4.699 4.470 -0.000 0.000 0.289 217 S C 1.832 176.568 174.600 0.226 0.000 1.304 217 S CA 0.901 59.349 58.200 0.414 0.000 1.063 217 S CB 0.890 64.291 63.200 0.336 0.000 0.848 217 S HN 1.863 nan 8.310 nan 0.000 0.499 218 S N 2.467 118.296 115.700 0.215 0.000 2.547 218 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 218 S C 1.262 175.919 174.600 0.095 0.000 0.980 218 S CA 0.907 59.183 58.200 0.126 0.000 0.941 218 S CB -0.868 62.400 63.200 0.114 0.000 0.763 218 S HN 1.007 nan 8.310 nan 0.000 0.532 219 T N -3.495 111.122 114.554 0.105 0.000 3.040 219 T HA 0.287 4.637 4.350 -0.000 0.000 0.266 219 T C 0.620 175.359 174.700 0.064 0.000 1.005 219 T CA 0.226 62.369 62.100 0.072 0.000 0.906 219 T CB -0.927 67.981 68.868 0.066 0.000 1.082 219 T HN 0.468 nan 8.240 nan 0.000 0.531 220 c N 2.169 120.816 118.600 0.078 0.000 4.545 220 c HA -0.132 4.438 4.570 -0.000 0.000 0.300 220 c C 0.879 175.005 174.090 0.060 0.000 1.337 220 c CA 0.195 56.562 56.329 0.062 0.000 2.032 220 c CB -3.189 39.345 42.510 0.041 0.000 1.236 220 c HN 0.857 nan 8.230 nan 0.000 0.774 221 S N 0.781 116.527 115.700 0.078 0.000 2.533 221 S HA 0.344 4.814 4.470 -0.000 0.000 0.282 221 S C 1.456 176.087 174.600 0.051 0.000 1.304 221 S CA 0.664 58.901 58.200 0.062 0.000 1.063 221 S CB 0.848 64.089 63.200 0.070 0.000 0.881 221 S HN 0.969 nan 8.310 nan 0.000 0.493 222 T N 1.583 116.159 114.554 0.036 0.000 3.148 222 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 222 T C 1.039 175.751 174.700 0.020 0.000 1.134 222 T CA 0.609 62.724 62.100 0.026 0.000 1.051 222 T CB -0.259 68.622 68.868 0.022 0.000 0.959 222 T HN 0.519 nan 8.240 nan 0.000 0.525 223 S N 0.495 116.212 115.700 0.027 0.000 2.539 223 S HA 0.219 4.688 4.470 -0.000 0.000 0.221 223 S C 0.354 174.968 174.600 0.024 0.000 0.987 223 S CA -0.657 57.564 58.200 0.035 0.000 0.929 223 S CB 0.272 63.503 63.200 0.051 0.000 0.832 223 S HN 0.558 nan 8.310 nan 0.000 0.492 224 T N 4.102 118.650 114.554 -0.010 0.000 2.829 224 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 224 T C -3.089 171.551 174.700 -0.100 0.000 0.999 224 T CA -1.975 60.075 62.100 -0.083 0.000 0.983 224 T CB 1.747 70.643 68.868 0.046 0.000 0.968 224 T HN -0.054 nan 8.240 nan 0.000 0.446 225 P HA 0.310 nan 4.420 nan 0.000 0.275 225 P C 0.265 177.600 177.300 0.058 0.000 1.228 225 P CA -0.178 62.852 63.100 -0.116 0.000 0.786 225 P CB 0.488 32.049 31.700 -0.231 0.000 0.927 226 G N 1.076 109.893 108.800 0.028 0.000 2.476 226 G HA2 0.481 4.441 3.960 -0.000 0.000 0.286 226 G HA3 0.481 4.441 3.960 -0.000 0.000 0.286 226 G C -0.822 173.888 174.900 -0.316 0.000 1.177 226 G CA -0.498 44.508 45.100 -0.158 0.000 0.870 226 G HN 0.348 nan 8.290 nan 0.000 0.528 227 V N 0.884 120.288 119.914 -0.850 0.000 2.459 227 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 227 V C -1.081 174.478 176.094 -0.892 0.000 1.029 227 V CA -0.701 61.023 62.300 -0.959 0.000 0.874 227 V CB 0.813 31.445 31.823 -1.986 0.000 0.985 227 V HN 0.599 nan 8.190 nan 0.000 0.438 228 Y N 1.570 121.669 120.300 -0.334 0.000 2.499 228 Y HA 0.733 5.283 4.550 0.000 0.000 0.347 228 Y C 0.483 176.316 175.900 -0.111 0.000 0.987 228 Y CA -0.941 57.055 58.100 -0.174 0.000 1.044 228 Y CB 1.847 40.236 38.460 -0.118 0.000 1.245 228 Y HN 0.745 nan 8.280 nan 0.000 0.461 229 A N 2.900 125.753 122.820 0.056 0.000 2.450 229 A HA 0.320 4.640 4.320 -0.000 0.000 0.255 229 A C 0.258 177.882 177.584 0.067 0.000 1.096 229 A CA -0.532 51.534 52.037 0.048 0.000 0.778 229 A CB 0.045 19.067 19.000 0.038 0.000 1.031 229 A HN 0.807 nan 8.150 nan 0.000 0.494 230 R N 3.520 124.051 120.500 0.052 0.000 2.272 230 R HA 0.263 4.603 4.340 -0.000 0.000 0.334 230 R C 0.565 176.895 176.300 0.050 0.000 1.117 230 R CA -0.311 55.818 56.100 0.048 0.000 0.966 230 R CB 0.161 30.484 30.300 0.038 0.000 1.049 230 R HN 0.605 nan 8.270 nan 0.000 0.477 231 V N 3.128 123.076 119.914 0.057 0.000 2.287 231 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 231 V C 2.536 178.669 176.094 0.065 0.000 1.053 231 V CA 2.476 64.817 62.300 0.068 0.000 1.027 231 V CB -0.818 31.047 31.823 0.070 0.000 0.646 231 V HN 0.940 nan 8.190 nan 0.000 0.447 232 T N -0.498 114.086 114.554 0.050 0.000 2.760 232 T HA -0.269 4.081 4.350 -0.000 0.000 0.269 232 T C 1.732 176.462 174.700 0.051 0.000 1.047 232 T CA 1.903 64.030 62.100 0.046 0.000 1.139 232 T CB -0.524 68.364 68.868 0.033 0.000 0.855 232 T HN 0.547 nan 8.240 nan 0.000 0.471 233 A N 0.721 123.570 122.820 0.049 0.000 2.072 233 A HA 0.468 4.788 4.320 -0.000 0.000 0.216 233 A C 2.135 179.754 177.584 0.058 0.000 1.156 233 A CA 0.577 52.640 52.037 0.045 0.000 0.701 233 A CB -0.322 18.696 19.000 0.031 0.000 0.816 233 A HN 0.590 nan 8.150 nan 0.000 0.458 234 L N -1.429 119.841 121.223 0.079 0.000 2.766 234 L HA 0.185 4.525 4.340 -0.000 0.000 0.242 234 L C 1.788 178.791 176.870 0.220 0.000 1.136 234 L CA -0.089 54.831 54.840 0.132 0.000 0.933 234 L CB 0.548 42.659 42.059 0.087 0.000 1.241 234 L HN 0.144 nan 8.230 nan 0.000 0.522 235 V N 0.825 120.829 119.914 0.149 0.000 2.626 235 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 235 V C 2.079 178.246 176.094 0.120 0.000 1.067 235 V CA 1.685 64.062 62.300 0.128 0.000 1.081 235 V CB -0.189 31.684 31.823 0.083 0.000 0.686 235 V HN 0.539 nan 8.190 nan 0.000 0.468 236 N N -0.875 117.901 118.700 0.128 0.000 2.188 236 N HA -0.196 4.544 4.740 -0.000 0.000 0.184 236 N C 1.386 176.980 175.510 0.139 0.000 1.018 236 N CA 1.724 54.837 53.050 0.106 0.000 0.858 236 N CB -0.446 38.094 38.487 0.089 0.000 0.989 236 N HN 0.792 nan 8.380 nan 0.000 0.426 237 W N 1.742 123.049 121.300 0.011 0.000 2.388 237 W HA -0.053 4.606 4.660 -0.002 0.000 0.294 237 W C 1.732 178.257 176.519 0.010 0.000 1.212 237 W CA 0.683 58.035 57.345 0.010 0.000 1.271 237 W CB -0.219 29.247 29.460 0.011 0.000 1.126 237 W HN -0.248 nan 8.180 nan 0.000 0.535 238 V N 1.476 121.412 119.914 0.035 0.000 2.237 238 V HA -0.357 3.763 4.120 -0.000 0.000 0.245 238 V C 2.639 178.600 176.094 -0.221 0.000 1.046 238 V CA 2.297 64.491 62.300 -0.176 0.000 1.007 238 V CB -1.153 30.693 31.823 0.038 0.000 0.638 238 V HN 0.207 nan 8.190 nan 0.000 0.445 239 Q N -0.277 119.465 119.800 -0.097 0.000 2.050 239 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 239 Q C 2.274 178.202 176.000 -0.120 0.000 0.980 239 Q CA 1.611 57.364 55.803 -0.084 0.000 0.840 239 Q CB -0.525 28.194 28.738 -0.031 0.000 0.898 239 Q HN 0.663 nan 8.270 nan 0.000 0.424 240 Q N -0.111 119.613 119.800 -0.126 0.000 2.096 240 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 240 Q C 2.050 177.929 176.000 -0.201 0.000 0.982 240 Q CA 1.731 57.458 55.803 -0.126 0.000 0.850 240 Q CB -0.097 28.592 28.738 -0.082 0.000 0.901 240 Q HN 0.426 nan 8.270 nan 0.000 0.422 241 T N 1.247 115.581 114.554 -0.367 0.000 2.737 241 T HA -0.111 4.238 4.350 -0.000 0.000 0.265 241 T C 1.862 176.409 174.700 -0.255 0.000 1.038 241 T CA 0.759 62.610 62.100 -0.414 0.000 1.144 241 T CB -0.152 68.221 68.868 -0.825 0.000 0.866 241 T HN 0.041 nan 8.240 nan 0.000 0.434 242 L N 1.384 122.471 121.223 -0.226 0.000 2.012 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 242 L C 2.830 179.639 176.870 -0.101 0.000 1.073 242 L CA 1.700 56.456 54.840 -0.140 0.000 0.748 242 L CB -1.270 40.721 42.059 -0.112 0.000 0.891 242 L HN 0.244 nan 8.230 nan 0.000 0.431 243 A N -0.972 121.791 122.820 -0.095 0.000 1.978 243 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 243 A C 2.349 179.896 177.584 -0.062 0.000 1.170 243 A CA 1.774 53.771 52.037 -0.066 0.000 0.636 243 A CB -0.731 18.235 19.000 -0.056 0.000 0.810 243 A HN 0.396 nan 8.150 nan 0.000 0.448 244 A N -1.162 121.610 122.820 -0.079 0.000 2.132 244 A HA 0.183 4.503 4.320 -0.000 0.000 0.213 244 A C 0.944 178.495 177.584 -0.056 0.000 1.154 244 A CA 0.120 52.119 52.037 -0.062 0.000 0.753 244 A CB -0.050 18.910 19.000 -0.067 0.000 0.826 244 A HN 0.554 nan 8.150 nan 0.000 0.469 245 N N 0.000 118.661 118.700 -0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.017 53.050 -0.054 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