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 2rl0_1_B DATA FIRST_RESID 153 DATA SEQUENCE EKcFDHAAGT SYVVGETWEK PYQGWMMVDc TcLGEGSGRI TcTSRNRcND DATA SEQUENCE QDTRTSYRIG DTWSKKDNRG NLLQcIcTGN GRGEWKcER 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 153 E HA 0.000 nan 4.350 nan 0.000 0.291 153 E C 0.000 176.562 176.600 -0.063 0.000 1.382 153 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 153 E CB 0.000 29.701 29.700 0.002 0.000 0.812 154 K N 0.268 120.596 120.400 -0.119 0.000 2.203 154 K HA 0.695 5.015 4.320 -0.001 0.000 0.251 154 K C -1.191 175.125 176.600 -0.473 0.000 0.944 154 K CA -0.737 55.334 56.287 -0.360 0.000 0.829 154 K CB 2.045 34.184 32.500 -0.600 0.000 1.125 154 K HN 0.246 nan 8.250 nan 0.000 0.430 155 c N 2.044 120.368 118.600 -0.460 0.000 2.397 155 c HA 0.604 5.173 4.570 -0.001 0.000 0.343 155 c C -0.726 172.980 174.090 -0.639 0.000 1.188 155 c CA -0.953 55.175 56.329 -0.334 0.000 1.992 155 c CB -0.278 42.272 42.510 0.067 0.000 2.358 155 c HN 0.613 nan 8.230 nan 0.000 0.518 156 F N 0.860 120.862 119.950 0.086 0.000 2.508 156 F HA 0.396 4.923 4.527 -0.000 0.000 0.325 156 F C 0.244 176.127 175.800 0.139 0.000 1.090 156 F CA -0.538 57.495 58.000 0.054 0.000 0.945 156 F CB 0.968 40.002 39.000 0.056 0.000 1.156 156 F HN 0.448 nan 8.300 nan 0.000 0.463 157 D N 1.183 121.743 120.400 0.267 0.000 2.477 157 D HA 0.104 4.744 4.640 -0.001 0.000 0.239 157 D C 0.597 177.051 176.300 0.257 0.000 1.102 157 D CA -0.060 54.121 54.000 0.302 0.000 0.901 157 D CB 0.219 41.200 40.800 0.301 0.000 1.026 157 D HN 0.626 nan 8.370 nan 0.000 0.515 158 H N 2.941 122.109 119.070 0.164 0.000 2.462 158 H HA 0.105 4.660 4.556 -0.001 0.000 0.292 158 H C 1.745 177.119 175.328 0.077 0.000 1.049 158 H CA 1.756 57.862 56.048 0.097 0.000 1.334 158 H CB 0.546 30.349 29.762 0.067 0.000 1.404 158 H HN 0.450 nan 8.280 nan 0.000 0.544 159 A N 0.228 123.103 122.820 0.092 0.000 1.933 159 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 159 A C 2.417 180.003 177.584 0.002 0.000 1.175 159 A CA 1.666 53.719 52.037 0.028 0.000 0.628 159 A CB -0.935 18.114 19.000 0.082 0.000 0.814 159 A HN 0.528 nan 8.150 nan 0.000 0.444 160 A N -2.319 120.531 122.820 0.050 0.000 2.147 160 A HA 0.429 4.748 4.320 -0.001 0.000 0.211 160 A C 1.792 179.366 177.584 -0.016 0.000 1.160 160 A CA 1.198 53.258 52.037 0.039 0.000 0.781 160 A CB -0.640 18.422 19.000 0.104 0.000 0.842 160 A HN 1.911 nan 8.150 nan 0.000 0.475 161 G N -0.204 108.571 108.800 -0.042 0.000 2.160 161 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.244 161 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.244 161 G C 0.306 175.177 174.900 -0.047 0.000 1.022 161 G CA 0.840 45.903 45.100 -0.062 0.000 0.741 161 G HN 1.453 nan 8.290 nan 0.000 0.508 162 T N -2.153 112.366 114.554 -0.057 0.000 2.930 162 T HA 0.864 5.214 4.350 -0.001 0.000 0.290 162 T C -0.064 174.465 174.700 -0.285 0.000 1.052 162 T CA 0.198 62.163 62.100 -0.225 0.000 1.017 162 T CB 2.392 71.068 68.868 -0.320 0.000 1.137 162 T HN 1.619 nan 8.240 nan 0.000 0.511 163 S N 0.055 115.394 115.700 -0.603 0.000 2.569 163 S HA 0.789 5.259 4.470 -0.001 0.000 0.280 163 S C -1.856 172.088 174.600 -1.093 0.000 1.111 163 S CA -0.887 56.943 58.200 -0.618 0.000 0.887 163 S CB 1.092 64.097 63.200 -0.324 0.000 1.095 163 S HN 0.778 nan 8.310 nan 0.000 0.476 164 Y N -0.198 119.779 120.300 -0.539 0.000 2.581 164 Y HA 0.649 5.199 4.550 -0.001 0.000 0.345 164 Y C 0.182 175.909 175.900 -0.288 0.000 1.036 164 Y CA -1.118 56.737 58.100 -0.408 0.000 1.042 164 Y CB 1.858 40.004 38.460 -0.525 0.000 1.289 164 Y HN 0.798 nan 8.280 nan 0.000 0.471 165 V N -1.063 118.843 119.914 -0.013 0.000 3.096 165 V HA 0.647 4.766 4.120 -0.001 0.000 0.319 165 V C -0.125 175.990 176.094 0.035 0.000 1.082 165 V CA -1.167 61.118 62.300 -0.025 0.000 1.022 165 V CB 1.227 33.035 31.823 -0.025 0.000 1.103 165 V HN 0.548 nan 8.190 nan 0.000 0.455 166 V N 2.987 122.912 119.914 0.019 0.000 2.681 166 V HA 0.386 4.506 4.120 -0.001 0.000 0.306 166 V C 1.761 177.884 176.094 0.049 0.000 1.077 166 V CA 1.788 64.111 62.300 0.038 0.000 1.224 166 V CB -0.419 31.417 31.823 0.022 0.000 0.879 166 V HN 1.858 nan 8.190 nan 0.000 0.494 167 G N 3.242 112.078 108.800 0.060 0.000 2.217 167 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.246 167 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.246 167 G C 0.067 175.010 174.900 0.072 0.000 0.990 167 G CA 0.155 45.286 45.100 0.051 0.000 0.627 167 G HN 0.686 nan 8.290 nan 0.000 0.522 168 E N 0.960 121.230 120.200 0.116 0.000 2.366 168 E HA 0.516 4.866 4.350 -0.001 0.000 0.266 168 E C -0.227 176.477 176.600 0.173 0.000 1.051 168 E CA 0.302 56.794 56.400 0.154 0.000 0.884 168 E CB 0.898 30.736 29.700 0.230 0.000 1.006 168 E HN 0.191 nan 8.360 nan 0.000 0.417 169 T N 2.082 116.714 114.554 0.130 0.000 2.887 169 T HA 0.583 4.933 4.350 -0.001 0.000 0.288 169 T C -0.964 173.809 174.700 0.121 0.000 1.021 169 T CA -0.820 61.312 62.100 0.053 0.000 1.000 169 T CB 0.634 69.473 68.868 -0.047 0.000 1.034 169 T HN 0.598 nan 8.240 nan 0.000 0.467 170 W N 0.753 121.857 121.300 -0.327 0.000 3.042 170 W HA 0.737 5.397 4.660 -0.001 0.000 0.342 170 W C -1.246 175.166 176.519 -0.178 0.000 1.240 170 W CA -1.074 56.100 57.345 -0.286 0.000 1.166 170 W CB 0.922 30.050 29.460 -0.554 0.000 1.469 170 W HN 0.654 nan 8.180 nan 0.000 0.579 171 E N 2.382 122.591 120.200 0.016 0.000 2.216 171 E HA 0.378 4.727 4.350 -0.001 0.000 0.279 171 E C -0.789 175.821 176.600 0.017 0.000 0.997 171 E CA -0.730 55.627 56.400 -0.072 0.000 0.817 171 E CB 1.169 30.874 29.700 0.008 0.000 1.096 171 E HN 0.489 nan 8.360 nan 0.000 0.393 172 K N 3.216 123.565 120.400 -0.084 0.000 2.435 172 K HA 0.588 4.908 4.320 -0.001 0.000 0.251 172 K C -2.928 173.680 176.600 0.014 0.000 0.954 172 K CA -2.257 54.058 56.287 0.046 0.000 0.820 172 K CB 1.952 34.514 32.500 0.105 0.000 1.292 172 K HN 0.154 nan 8.250 nan 0.000 0.436 173 P HA 0.052 nan 4.420 nan 0.000 0.272 173 P C -1.668 175.658 177.300 0.043 0.000 1.223 173 P CA -0.093 63.016 63.100 0.016 0.000 0.784 173 P CB 0.129 31.835 31.700 0.011 0.000 0.923 174 Y N 1.594 121.799 120.300 -0.159 0.000 2.331 174 Y HA 0.207 4.757 4.550 -0.000 0.000 0.326 174 Y C -0.058 175.686 175.900 -0.261 0.000 1.020 174 Y CA -0.426 57.565 58.100 -0.181 0.000 1.136 174 Y CB 1.127 39.469 38.460 -0.197 0.000 1.157 174 Y HN 0.455 nan 8.280 nan 0.000 0.444 175 Q N 5.055 124.434 119.800 -0.701 0.000 2.453 175 Q HA -0.283 4.057 4.340 -0.001 0.000 0.330 175 Q C 1.012 176.770 176.000 -0.402 0.000 1.417 175 Q CA 1.321 56.762 55.803 -0.603 0.000 0.902 175 Q CB -1.437 26.801 28.738 -0.834 0.000 1.154 175 Q HN 1.405 nan 8.270 nan 0.000 0.395 176 G N 0.211 108.879 108.800 -0.221 0.000 4.526 176 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.217 176 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.217 176 G C 0.170 175.078 174.900 0.013 0.000 1.428 176 G CA 0.411 45.478 45.100 -0.055 0.000 0.928 176 G HN 0.784 nan 8.290 nan 0.000 0.639 177 W N 0.472 121.734 121.300 -0.064 0.000 2.741 177 W HA 0.653 5.313 4.660 -0.001 0.000 0.317 177 W C 0.845 177.321 176.519 -0.070 0.000 1.029 177 W CA -0.142 57.158 57.345 -0.074 0.000 1.511 177 W CB -0.120 29.284 29.460 -0.093 0.000 1.025 177 W HN 0.251 nan 8.180 nan 0.000 0.554 178 M N 2.267 121.470 119.600 -0.661 0.000 2.241 178 M HA 0.276 4.756 4.480 -0.001 0.000 0.335 178 M C 0.019 176.215 176.300 -0.173 0.000 1.122 178 M CA 0.464 55.445 55.300 -0.532 0.000 1.164 178 M CB 0.972 33.184 32.600 -0.647 0.000 1.459 178 M HN -0.339 nan 8.290 nan 0.000 0.461 179 M N 2.681 122.216 119.600 -0.109 0.000 2.436 179 M HA 0.610 5.089 4.480 -0.001 0.000 0.331 179 M C -0.562 175.678 176.300 -0.101 0.000 1.135 179 M CA -0.885 54.370 55.300 -0.075 0.000 0.987 179 M CB 1.547 34.112 32.600 -0.058 0.000 1.687 179 M HN 0.602 nan 8.290 nan 0.000 0.445 180 V N -1.120 118.721 119.914 -0.123 0.000 3.074 180 V HA 0.713 4.833 4.120 -0.001 0.000 0.314 180 V C -0.926 175.036 176.094 -0.221 0.000 1.117 180 V CA -0.844 61.347 62.300 -0.182 0.000 1.014 180 V CB 2.651 34.324 31.823 -0.250 0.000 1.057 180 V HN 0.743 nan 8.190 nan 0.000 0.438 181 D N 1.296 121.550 120.400 -0.244 0.000 2.303 181 D HA 0.574 5.213 4.640 -0.001 0.000 0.236 181 D C -1.014 175.035 176.300 -0.419 0.000 1.068 181 D CA 0.103 53.923 54.000 -0.300 0.000 0.830 181 D CB 1.707 42.391 40.800 -0.193 0.000 1.109 181 D HN 0.814 nan 8.370 nan 0.000 0.496 182 c N 1.562 119.740 118.600 -0.702 0.000 2.456 182 c HA 0.636 5.205 4.570 -0.001 0.000 0.325 182 c C 0.349 173.937 174.090 -0.836 0.000 1.217 182 c CA -0.507 55.297 56.329 -0.876 0.000 1.687 182 c CB 1.656 43.327 42.510 -1.399 0.000 2.270 182 c HN 0.497 nan 8.230 nan 0.000 0.499 183 T N 1.138 115.412 114.554 -0.467 0.000 2.841 183 T HA 0.300 4.650 4.350 -0.001 0.000 0.283 183 T C -0.392 174.293 174.700 -0.025 0.000 1.000 183 T CA -0.269 61.719 62.100 -0.187 0.000 0.977 183 T CB 1.131 69.933 68.868 -0.109 0.000 0.979 183 T HN 0.852 nan 8.240 nan 0.000 0.446 184 c N 5.150 123.862 118.600 0.187 0.000 2.482 184 c HA 0.440 5.010 4.570 -0.001 0.000 0.378 184 c C 1.517 175.664 174.090 0.095 0.000 1.284 184 c CA -0.414 56.047 56.329 0.221 0.000 1.826 184 c CB -1.981 40.688 42.510 0.265 0.000 2.473 184 c HN 0.973 nan 8.230 nan 0.000 0.562 185 L N 5.304 126.567 121.223 0.068 0.000 2.425 185 L HA 0.310 4.650 4.340 -0.001 0.000 0.215 185 L C 2.135 179.028 176.870 0.037 0.000 1.065 185 L CA 0.871 55.734 54.840 0.038 0.000 0.842 185 L CB -0.778 41.293 42.059 0.022 0.000 1.033 185 L HN 1.063 nan 8.230 nan 0.000 0.474 186 G N 0.759 109.586 108.800 0.046 0.000 4.026 186 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.309 186 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.309 186 G C 0.454 175.377 174.900 0.038 0.000 1.411 186 G CA 0.325 45.448 45.100 0.038 0.000 1.037 186 G HN 0.407 nan 8.290 nan 0.000 0.687 187 E N 0.413 120.631 120.200 0.029 0.000 2.494 187 E HA -0.170 4.180 4.350 -0.001 0.000 0.249 187 E C 1.623 178.242 176.600 0.031 0.000 1.184 187 E CA 1.469 57.885 56.400 0.026 0.000 0.727 187 E CB -1.650 28.064 29.700 0.024 0.000 1.281 187 E HN 2.525 nan 8.360 nan 0.000 0.405 188 G N -0.520 108.301 108.800 0.036 0.000 2.284 188 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.261 188 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.261 188 G C 0.721 175.652 174.900 0.051 0.000 0.997 188 G CA 0.843 45.966 45.100 0.039 0.000 0.621 188 G HN 0.947 nan 8.290 nan 0.000 0.534 189 S N -0.387 115.346 115.700 0.055 0.000 2.651 189 S HA 0.510 4.980 4.470 -0.001 0.000 0.246 189 S C 1.545 176.202 174.600 0.094 0.000 1.039 189 S CA 0.904 59.144 58.200 0.067 0.000 1.013 189 S CB 0.546 63.777 63.200 0.051 0.000 0.861 189 S HN 2.269 nan 8.310 nan 0.000 0.485 190 G N 2.273 111.136 108.800 0.104 0.000 2.273 190 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.280 190 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.280 190 G C -0.034 174.937 174.900 0.118 0.000 1.047 190 G CA 0.183 45.359 45.100 0.128 0.000 0.869 190 G HN 0.745 nan 8.290 nan 0.000 0.502 191 R N 0.264 120.815 120.500 0.086 0.000 2.347 191 R HA 0.567 4.907 4.340 -0.001 0.000 0.304 191 R C 0.727 177.075 176.300 0.080 0.000 1.072 191 R CA -0.302 55.843 56.100 0.075 0.000 0.980 191 R CB 0.270 30.599 30.300 0.047 0.000 0.986 191 R HN 0.697 nan 8.270 nan 0.000 0.448 192 I N 0.622 121.240 120.570 0.079 0.000 2.740 192 I HA 0.474 4.643 4.170 -0.001 0.000 0.303 192 I C -1.087 175.010 176.117 -0.034 0.000 1.044 192 I CA -0.597 60.732 61.300 0.049 0.000 1.064 192 I CB 2.596 40.663 38.000 0.112 0.000 1.249 192 I HN 0.488 nan 8.210 nan 0.000 0.433 193 T N 5.171 119.667 114.554 -0.097 0.000 2.841 193 T HA 0.656 5.006 4.350 -0.001 0.000 0.283 193 T C -1.055 173.522 174.700 -0.204 0.000 1.000 193 T CA -0.245 61.783 62.100 -0.120 0.000 0.977 193 T CB 0.490 69.305 68.868 -0.088 0.000 0.979 193 T HN 0.779 nan 8.240 nan 0.000 0.446 194 c N 2.665 121.143 118.600 -0.203 0.000 2.634 194 c HA 0.955 5.525 4.570 -0.001 0.000 0.313 194 c C 0.083 174.038 174.090 -0.225 0.000 1.198 194 c CA -0.700 55.472 56.329 -0.261 0.000 1.605 194 c CB 1.452 43.791 42.510 -0.285 0.000 2.196 194 c HN 0.986 nan 8.230 nan 0.000 0.486 195 T N -0.305 114.115 114.554 -0.224 0.000 2.942 195 T HA 0.442 4.791 4.350 -0.001 0.000 0.327 195 T C 0.261 174.860 174.700 -0.167 0.000 1.360 195 T CA -0.088 61.902 62.100 -0.183 0.000 1.055 195 T CB 1.217 70.007 68.868 -0.130 0.000 1.261 195 T HN 0.890 nan 8.240 nan 0.000 0.485 196 S N 3.248 118.863 115.700 -0.141 0.000 2.614 196 S HA 0.203 4.673 4.470 -0.001 0.000 0.230 196 S C 1.616 176.200 174.600 -0.027 0.000 0.952 196 S CA -0.466 57.681 58.200 -0.089 0.000 0.949 196 S CB -0.159 62.990 63.200 -0.084 0.000 0.786 196 S HN 0.712 nan 8.310 nan 0.000 0.478 197 R N 1.926 122.405 120.500 -0.035 0.000 2.139 197 R HA -0.088 4.252 4.340 -0.001 0.000 0.243 197 R C 1.407 177.723 176.300 0.027 0.000 1.145 197 R CA 1.591 57.690 56.100 -0.002 0.000 0.976 197 R CB -0.308 29.978 30.300 -0.022 0.000 0.866 197 R HN 0.486 nan 8.270 nan 0.000 0.449 198 N N -0.078 118.630 118.700 0.013 0.000 2.336 198 N HA 0.031 4.770 4.740 -0.001 0.000 0.189 198 N C -0.578 174.964 175.510 0.054 0.000 1.113 198 N CA 0.128 53.196 53.050 0.029 0.000 0.858 198 N CB 0.399 38.889 38.487 0.003 0.000 0.970 198 N HN 0.074 nan 8.380 nan 0.000 0.471 199 R N -1.432 119.107 120.500 0.065 0.000 2.912 199 R HA 0.563 4.903 4.340 -0.001 0.000 0.262 199 R C -1.137 175.258 176.300 0.157 0.000 1.057 199 R CA -0.770 55.379 56.100 0.081 0.000 0.981 199 R CB 1.636 31.949 30.300 0.021 0.000 1.201 199 R HN -0.054 nan 8.270 nan 0.000 0.484 200 c N 1.482 120.168 118.600 0.142 0.000 2.437 200 c HA 0.333 4.903 4.570 -0.001 0.000 0.307 200 c C -0.517 173.543 174.090 -0.051 0.000 1.093 200 c CA -0.994 55.432 56.329 0.163 0.000 1.463 200 c CB -0.489 42.117 42.510 0.160 0.000 1.926 200 c HN 0.776 nan 8.230 nan 0.000 0.420 201 N N 2.047 120.805 118.700 0.097 0.000 2.645 201 N HA 0.161 4.900 4.740 -0.001 0.000 0.233 201 N C -0.814 174.847 175.510 0.252 0.000 1.058 201 N CA -0.115 53.036 53.050 0.169 0.000 0.942 201 N CB 0.420 38.971 38.487 0.107 0.000 1.210 201 N HN 0.609 nan 8.380 nan 0.000 0.512 202 D N 1.463 121.839 120.400 -0.040 0.000 2.313 202 D HA 0.064 4.704 4.640 -0.001 0.000 0.239 202 D C 0.722 177.086 176.300 0.106 0.000 1.142 202 D CA -0.013 53.952 54.000 -0.059 0.000 0.847 202 D CB 1.034 41.608 40.800 -0.375 0.000 1.082 202 D HN 0.386 nan 8.370 nan 0.000 0.480 203 Q N 2.209 122.221 119.800 0.353 0.000 2.291 203 Q HA -0.136 4.204 4.340 -0.001 0.000 0.205 203 Q C 0.853 176.865 176.000 0.020 0.000 0.970 203 Q CA 0.930 56.892 55.803 0.266 0.000 0.876 203 Q CB 0.233 29.197 28.738 0.376 0.000 0.935 203 Q HN 0.541 nan 8.270 nan 0.000 0.455 204 D N -0.472 119.981 120.400 0.088 0.000 2.178 204 D HA -0.118 4.522 4.640 -0.001 0.000 0.202 204 D C 1.645 177.904 176.300 -0.068 0.000 0.974 204 D CA 1.653 55.683 54.000 0.051 0.000 0.841 204 D CB 0.205 41.094 40.800 0.149 0.000 0.953 204 D HN 0.298 nan 8.370 nan 0.000 0.478 205 T N -3.590 110.868 114.554 -0.159 0.000 3.023 205 T HA 0.201 4.550 4.350 -0.001 0.000 0.253 205 T C 0.775 175.159 174.700 -0.525 0.000 1.038 205 T CA -0.325 61.631 62.100 -0.240 0.000 0.962 205 T CB -0.114 68.675 68.868 -0.131 0.000 1.018 205 T HN 0.099 nan 8.240 nan 0.000 0.521 206 R N 1.221 121.170 120.500 -0.918 0.000 3.322 206 R HA -0.116 4.224 4.340 -0.001 0.000 0.253 206 R C -0.906 174.624 176.300 -1.284 0.000 0.987 206 R CA 0.762 55.688 56.100 -1.957 0.000 0.666 206 R CB -2.596 26.776 30.300 -1.547 0.000 1.072 206 R HN 0.467 nan 8.270 nan 0.000 0.447 207 T N -1.011 113.030 114.554 -0.854 0.000 2.876 207 T HA 0.334 4.683 4.350 -0.001 0.000 0.289 207 T C -0.458 173.862 174.700 -0.634 0.000 1.014 207 T CA -0.611 61.091 62.100 -0.663 0.000 0.986 207 T CB 2.177 70.518 68.868 -0.877 0.000 1.021 207 T HN 0.088 nan 8.240 nan 0.000 0.458 208 S N 2.055 117.474 115.700 -0.469 0.000 2.438 208 S HA 0.589 5.059 4.470 -0.001 0.000 0.293 208 S C -1.183 173.047 174.600 -0.617 0.000 1.141 208 S CA -0.573 57.405 58.200 -0.369 0.000 1.080 208 S CB -0.134 62.994 63.200 -0.119 0.000 0.978 208 S HN 0.483 nan 8.310 nan 0.000 0.479 209 Y N 2.826 122.925 120.300 -0.335 0.000 2.496 209 Y HA 0.639 5.189 4.550 -0.001 0.000 0.331 209 Y C 0.930 176.758 175.900 -0.120 0.000 1.140 209 Y CA -1.197 56.719 58.100 -0.306 0.000 1.166 209 Y CB 0.792 38.891 38.460 -0.603 0.000 1.249 209 Y HN 0.374 nan 8.280 nan 0.000 0.479 210 R N 0.971 121.551 120.500 0.134 0.000 2.643 210 R HA 0.441 4.781 4.340 -0.001 0.000 0.272 210 R C -0.632 175.757 176.300 0.150 0.000 0.995 210 R CA -1.136 55.029 56.100 0.107 0.000 1.032 210 R CB 1.208 31.552 30.300 0.073 0.000 1.126 210 R HN 0.713 nan 8.270 nan 0.000 0.505 211 I N 1.215 121.860 120.570 0.125 0.000 2.826 211 I HA -0.119 4.051 4.170 -0.001 0.000 0.295 211 I C 1.535 177.721 176.117 0.116 0.000 1.213 211 I CA 1.757 63.135 61.300 0.130 0.000 1.436 211 I CB 0.193 38.252 38.000 0.097 0.000 1.348 211 I HN 0.958 nan 8.210 nan 0.000 0.570 212 G N 3.830 112.704 108.800 0.122 0.000 2.253 212 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.251 212 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.251 212 G C 0.124 175.092 174.900 0.113 0.000 0.998 212 G CA -0.197 44.960 45.100 0.095 0.000 0.621 212 G HN 0.598 nan 8.290 nan 0.000 0.524 213 D N 1.716 122.216 120.400 0.166 0.000 2.400 213 D HA 0.489 5.129 4.640 -0.001 0.000 0.238 213 D C 1.067 177.505 176.300 0.229 0.000 1.157 213 D CA 1.399 55.524 54.000 0.208 0.000 0.889 213 D CB 1.095 42.067 40.800 0.286 0.000 1.199 213 D HN 0.623 nan 8.370 nan 0.000 0.436 214 T N -1.565 113.103 114.554 0.191 0.000 2.924 214 T HA 0.792 5.141 4.350 -0.001 0.000 0.291 214 T C -0.882 173.934 174.700 0.193 0.000 1.045 214 T CA -1.057 61.090 62.100 0.077 0.000 1.015 214 T CB 1.485 70.344 68.868 -0.016 0.000 1.103 214 T HN 0.646 nan 8.240 nan 0.000 0.496 215 W N 0.218 121.363 121.300 -0.258 0.000 3.059 215 W HA 0.683 5.343 4.660 -0.001 0.000 0.329 215 W C -1.337 175.083 176.519 -0.164 0.000 1.246 215 W CA -0.793 56.412 57.345 -0.234 0.000 1.190 215 W CB 0.464 29.659 29.460 -0.442 0.000 1.423 215 W HN 0.943 nan 8.180 nan 0.000 0.571 216 S N 1.034 116.755 115.700 0.035 0.000 2.600 216 S HA 0.928 5.398 4.470 -0.001 0.000 0.300 216 S C -0.908 173.723 174.600 0.051 0.000 1.087 216 S CA -0.933 57.234 58.200 -0.056 0.000 0.965 216 S CB 2.348 65.534 63.200 -0.022 0.000 1.089 216 S HN 0.908 nan 8.310 nan 0.000 0.496 217 K N -0.326 120.082 120.400 0.013 0.000 2.642 217 K HA 0.437 4.757 4.320 -0.001 0.000 0.290 217 K C -1.665 174.953 176.600 0.030 0.000 1.006 217 K CA -1.141 55.184 56.287 0.062 0.000 0.869 217 K CB 0.784 33.365 32.500 0.136 0.000 1.499 217 K HN 0.360 nan 8.250 nan 0.000 0.403 218 K N 1.701 122.123 120.400 0.038 0.000 2.237 218 K HA 0.084 4.403 4.320 -0.001 0.000 0.270 218 K C -0.081 176.539 176.600 0.033 0.000 1.015 218 K CA -0.004 56.298 56.287 0.026 0.000 0.949 218 K CB 0.854 33.369 32.500 0.025 0.000 0.976 218 K HN 0.811 nan 8.250 nan 0.000 0.472 219 D N 0.173 120.586 120.400 0.022 0.000 2.342 219 D HA -0.058 4.582 4.640 -0.001 0.000 0.284 219 D C 0.497 176.812 176.300 0.025 0.000 1.198 219 D CA -0.082 53.934 54.000 0.026 0.000 1.061 219 D CB 0.026 40.835 40.800 0.014 0.000 1.130 219 D HN 0.316 nan 8.370 nan 0.000 0.541 220 N N -1.909 116.804 118.700 0.021 0.000 2.251 220 N HA 0.134 4.873 4.740 -0.001 0.000 0.217 220 N C -0.275 175.243 175.510 0.013 0.000 1.124 220 N CA -0.116 52.946 53.050 0.020 0.000 0.843 220 N CB 0.086 38.586 38.487 0.021 0.000 1.024 220 N HN 0.248 nan 8.380 nan 0.000 0.501 221 R N -1.318 119.188 120.500 0.010 0.000 2.615 221 R HA 0.272 4.612 4.340 -0.001 0.000 0.448 221 R C 0.296 176.599 176.300 0.006 0.000 1.009 221 R CA 0.314 56.418 56.100 0.007 0.000 1.111 221 R CB 0.677 30.980 30.300 0.005 0.000 1.461 221 R HN 0.100 nan 8.270 nan 0.000 0.587 222 G N 1.113 109.917 108.800 0.007 0.000 2.157 222 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.248 222 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.248 222 G C -0.284 174.618 174.900 0.003 0.000 0.979 222 G CA -0.405 44.698 45.100 0.006 0.000 0.650 222 G HN 0.284 nan 8.290 nan 0.000 0.529 223 N N 0.163 118.865 118.700 0.002 0.000 2.438 223 N HA 0.480 5.220 4.740 -0.001 0.000 0.282 223 N C -0.299 175.209 175.510 -0.004 0.000 1.037 223 N CA -0.444 52.604 53.050 -0.002 0.000 0.942 223 N CB 2.049 40.533 38.487 -0.005 0.000 1.136 223 N HN 0.242 nan 8.380 nan 0.000 0.481 224 L N 3.263 124.481 121.223 -0.008 0.000 2.319 224 L HA 0.356 4.696 4.340 -0.001 0.000 0.280 224 L C -0.612 176.241 176.870 -0.028 0.000 1.099 224 L CA -0.118 54.714 54.840 -0.012 0.000 0.828 224 L CB 0.298 42.351 42.059 -0.011 0.000 1.150 224 L HN 0.347 nan 8.230 nan 0.000 0.442 225 L N 4.547 125.746 121.223 -0.039 0.000 2.344 225 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 225 L C -0.318 176.479 176.870 -0.122 0.000 1.035 225 L CA -0.884 53.914 54.840 -0.071 0.000 0.807 225 L CB 1.282 43.303 42.059 -0.064 0.000 1.237 225 L HN 0.494 nan 8.230 nan 0.000 0.442 226 Q N 1.361 121.068 119.800 -0.154 0.000 2.331 226 Q HA 0.427 4.766 4.340 -0.001 0.000 0.267 226 Q C -1.208 174.593 176.000 -0.332 0.000 1.006 226 Q CA -0.366 55.307 55.803 -0.218 0.000 0.818 226 Q CB 2.345 30.994 28.738 -0.147 0.000 1.276 226 Q HN 0.628 nan 8.270 nan 0.000 0.450 227 c N 2.743 120.977 118.600 -0.610 0.000 2.493 227 c HA 0.770 5.339 4.570 -0.001 0.000 0.326 227 c C 0.213 173.766 174.090 -0.895 0.000 1.200 227 c CA -0.797 54.993 56.329 -0.898 0.000 1.739 227 c CB 1.012 42.467 42.510 -1.759 0.000 2.300 227 c HN 0.890 nan 8.230 nan 0.000 0.500 228 I N 1.355 121.574 120.570 -0.584 0.000 2.582 228 I HA 0.473 4.642 4.170 -0.001 0.000 0.292 228 I C -0.582 175.513 176.117 -0.037 0.000 1.066 228 I CA -0.128 61.003 61.300 -0.281 0.000 1.053 228 I CB 1.072 39.008 38.000 -0.107 0.000 1.241 228 I HN 0.820 nan 8.210 nan 0.000 0.421 229 c N 6.131 124.860 118.600 0.216 0.000 2.464 229 c HA 0.420 4.990 4.570 -0.001 0.000 0.370 229 c C 1.582 175.806 174.090 0.224 0.000 1.267 229 c CA 0.380 56.928 56.329 0.366 0.000 1.781 229 c CB -0.523 42.245 42.510 0.429 0.000 2.431 229 c HN 0.927 nan 8.230 nan 0.000 0.556 230 T N 1.842 116.522 114.554 0.211 0.000 2.990 230 T HA 0.328 4.677 4.350 -0.001 0.000 0.250 230 T C 1.567 176.343 174.700 0.127 0.000 1.041 230 T CA 1.062 63.241 62.100 0.133 0.000 1.010 230 T CB 0.089 69.014 68.868 0.094 0.000 1.003 230 T HN 1.689 nan 8.240 nan 0.000 0.499 231 G N 2.690 111.593 108.800 0.171 0.000 4.148 231 G HA2 -0.485 3.475 3.960 -0.001 0.000 0.221 231 G HA3 -0.485 3.475 3.960 -0.001 0.000 0.221 231 G C 0.660 175.615 174.900 0.092 0.000 1.373 231 G CA 0.836 46.019 45.100 0.138 0.000 0.940 231 G HN 0.963 nan 8.290 nan 0.000 0.610 232 N N 0.301 119.039 118.700 0.064 0.000 2.681 232 N HA -0.023 4.716 4.740 -0.001 0.000 0.250 232 N C 1.739 177.264 175.510 0.025 0.000 1.133 232 N CA 2.852 55.924 53.050 0.036 0.000 0.732 232 N CB -1.318 37.185 38.487 0.027 0.000 1.107 232 N HN 2.519 nan 8.380 nan 0.000 0.559 233 G N -0.574 108.243 108.800 0.030 0.000 2.159 233 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.256 233 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.256 233 G C 0.299 175.206 174.900 0.013 0.000 0.977 233 G CA 0.649 45.759 45.100 0.016 0.000 0.652 233 G HN 0.871 nan 8.290 nan 0.000 0.531 234 R N -1.085 119.430 120.500 0.026 0.000 2.521 234 R HA 0.472 4.812 4.340 -0.001 0.000 0.436 234 R C 0.946 177.276 176.300 0.049 0.000 0.917 234 R CA 0.293 56.404 56.100 0.019 0.000 1.080 234 R CB -0.192 30.107 30.300 -0.000 0.000 1.530 234 R HN 1.637 nan 8.270 nan 0.000 0.596 235 G N 1.360 110.216 108.800 0.094 0.000 2.295 235 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.287 235 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.287 235 G C -0.275 174.786 174.900 0.268 0.000 1.055 235 G CA 0.815 46.027 45.100 0.187 0.000 0.922 235 G HN 0.634 nan 8.290 nan 0.000 0.503 236 E N -0.721 119.608 120.200 0.215 0.000 2.214 236 E HA 0.703 5.052 4.350 -0.001 0.000 0.274 236 E C 0.359 177.176 176.600 0.362 0.000 0.977 236 E CA -1.283 55.198 56.400 0.136 0.000 0.827 236 E CB 1.043 30.757 29.700 0.024 0.000 1.130 236 E HN 0.561 nan 8.360 nan 0.000 0.394 237 W N 1.976 123.345 121.300 0.116 0.000 3.040 237 W HA 0.619 5.278 4.660 -0.001 0.000 0.344 237 W C -1.485 175.031 176.519 -0.005 0.000 1.201 237 W CA -0.970 56.427 57.345 0.086 0.000 1.119 237 W CB 0.881 30.472 29.460 0.218 0.000 1.478 237 W HN 0.159 nan 8.180 nan 0.000 0.586 238 K N 1.301 121.801 120.400 0.167 0.000 2.422 238 K HA 0.680 4.999 4.320 -0.001 0.000 0.251 238 K C -1.657 174.921 176.600 -0.037 0.000 0.933 238 K CA -0.637 55.654 56.287 0.006 0.000 0.798 238 K CB 2.160 34.645 32.500 -0.025 0.000 1.238 238 K HN 0.611 nan 8.250 nan 0.000 0.428 239 c N 1.676 120.247 118.600 -0.048 0.000 2.547 239 c HA 0.481 5.051 4.570 -0.001 0.000 0.313 239 c C -0.569 173.474 174.090 -0.078 0.000 1.191 239 c CA -0.769 55.501 56.329 -0.098 0.000 1.474 239 c CB 1.098 43.573 42.510 -0.058 0.000 2.081 239 c HN 0.968 nan 8.230 nan 0.000 0.476 240 E N 2.048 122.194 120.200 -0.091 0.000 2.393 240 E HA 0.630 4.979 4.350 -0.001 0.000 0.273 240 E C -0.944 175.619 176.600 -0.061 0.000 0.918 240 E CA -0.857 55.504 56.400 -0.065 0.000 0.773 240 E CB 1.428 31.093 29.700 -0.059 0.000 1.275 240 E HN 0.574 nan 8.360 nan 0.000 0.451 241 R N 0.000 120.474 120.500 -0.044 0.000 2.786 241 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 241 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 241 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535