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_A 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 0.000 176.580 176.600 -0.034 0.000 1.382 153 E CA 0.000 56.407 56.400 0.011 0.000 0.976 153 E CB 0.000 29.715 29.700 0.024 0.000 0.812 154 K N 2.328 122.689 120.400 -0.065 0.000 2.267 154 K HA 0.626 4.945 4.320 -0.000 0.000 0.246 154 K C -0.859 175.561 176.600 -0.300 0.000 0.954 154 K CA -0.662 55.442 56.287 -0.305 0.000 0.824 154 K CB 1.846 33.951 32.500 -0.659 0.000 1.167 154 K HN 0.587 nan 8.250 nan 0.000 0.431 155 c N 1.407 119.795 118.600 -0.354 0.000 2.435 155 c HA 0.665 5.234 4.570 -0.000 0.000 0.333 155 c C -0.466 173.324 174.090 -0.500 0.000 1.202 155 c CA -0.791 55.434 56.329 -0.173 0.000 1.830 155 c CB -0.296 42.303 42.510 0.149 0.000 2.326 155 c HN 0.624 nan 8.230 nan 0.000 0.507 156 F N 0.862 120.878 119.950 0.111 0.000 2.520 156 F HA 0.352 4.879 4.527 -0.000 0.000 0.322 156 F C 0.218 176.115 175.800 0.162 0.000 1.103 156 F CA -0.484 57.561 58.000 0.076 0.000 0.926 156 F CB 0.989 40.042 39.000 0.088 0.000 1.154 156 F HN 0.443 nan 8.300 nan 0.000 0.453 157 D N 1.648 122.205 120.400 0.261 0.000 2.499 157 D HA 0.092 4.732 4.640 -0.000 0.000 0.225 157 D C 0.842 177.279 176.300 0.227 0.000 1.124 157 D CA 0.035 54.210 54.000 0.291 0.000 0.938 157 D CB 0.057 41.023 40.800 0.277 0.000 1.014 157 D HN 0.615 nan 8.370 nan 0.000 0.517 158 H N 2.361 121.530 119.070 0.166 0.000 2.456 158 H HA -0.003 4.553 4.556 -0.000 0.000 0.296 158 H C 1.799 177.175 175.328 0.080 0.000 1.079 158 H CA 1.809 57.918 56.048 0.103 0.000 1.322 158 H CB 0.608 30.415 29.762 0.074 0.000 1.388 158 H HN 0.465 nan 8.280 nan 0.000 0.538 159 A N -0.139 122.783 122.820 0.170 0.000 1.968 159 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 159 A C 2.286 179.903 177.584 0.055 0.000 1.169 159 A CA 1.289 53.390 52.037 0.108 0.000 0.638 159 A CB -0.605 18.471 19.000 0.126 0.000 0.812 159 A HN 0.482 nan 8.150 nan 0.000 0.446 160 A N -1.795 121.064 122.820 0.066 0.000 2.267 160 A HA 0.443 4.763 4.320 -0.000 0.000 0.213 160 A C 1.642 179.210 177.584 -0.027 0.000 1.192 160 A CA 1.021 53.081 52.037 0.039 0.000 0.851 160 A CB -0.774 18.279 19.000 0.089 0.000 0.881 160 A HN 1.805 nan 8.150 nan 0.000 0.494 161 G N 0.499 109.255 108.800 -0.073 0.000 2.273 161 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.280 161 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.280 161 G C 0.335 175.167 174.900 -0.114 0.000 1.047 161 G CA 1.007 46.031 45.100 -0.126 0.000 0.869 161 G HN 1.482 nan 8.290 nan 0.000 0.502 162 T N -2.966 111.514 114.554 -0.124 0.000 2.907 162 T HA 0.879 5.229 4.350 -0.000 0.000 0.290 162 T C -0.139 174.326 174.700 -0.392 0.000 1.066 162 T CA 0.208 62.134 62.100 -0.291 0.000 1.012 162 T CB 2.469 71.112 68.868 -0.375 0.000 1.184 162 T HN 1.736 nan 8.240 nan 0.000 0.522 163 S N -0.177 115.069 115.700 -0.756 0.000 2.579 163 S HA 0.779 5.249 4.470 -0.000 0.000 0.272 163 S C -2.054 171.850 174.600 -1.159 0.000 1.141 163 S CA -0.866 56.863 58.200 -0.785 0.000 0.843 163 S CB 1.218 64.075 63.200 -0.572 0.000 1.122 163 S HN 0.803 nan 8.310 nan 0.000 0.468 164 Y N -0.306 119.650 120.300 -0.574 0.000 2.615 164 Y HA 0.647 5.197 4.550 -0.000 0.000 0.341 164 Y C 0.106 175.835 175.900 -0.285 0.000 1.089 164 Y CA -0.970 56.872 58.100 -0.430 0.000 1.049 164 Y CB 1.845 39.950 38.460 -0.592 0.000 1.296 164 Y HN 0.811 nan 8.280 nan 0.000 0.470 165 V N -1.115 118.803 119.914 0.007 0.000 2.973 165 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 165 V C -0.110 176.015 176.094 0.053 0.000 1.066 165 V CA -1.191 61.105 62.300 -0.006 0.000 1.021 165 V CB 1.203 33.019 31.823 -0.012 0.000 1.076 165 V HN 0.534 nan 8.190 nan 0.000 0.462 166 V N 3.197 123.133 119.914 0.037 0.000 2.584 166 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 166 V C 1.695 177.824 176.094 0.059 0.000 1.035 166 V CA 1.876 64.207 62.300 0.053 0.000 1.172 166 V CB -0.371 31.473 31.823 0.035 0.000 0.896 166 V HN 1.790 nan 8.190 nan 0.000 0.486 167 G N 3.472 112.314 108.800 0.070 0.000 2.213 167 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.236 167 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.236 167 G C 0.076 175.022 174.900 0.077 0.000 0.991 167 G CA 0.106 45.240 45.100 0.056 0.000 0.629 167 G HN 0.659 nan 8.290 nan 0.000 0.517 168 E N 1.062 121.339 120.200 0.127 0.000 2.366 168 E HA 0.523 4.872 4.350 -0.000 0.000 0.266 168 E C -0.041 176.671 176.600 0.187 0.000 1.051 168 E CA 0.384 56.880 56.400 0.160 0.000 0.884 168 E CB 0.826 30.658 29.700 0.220 0.000 1.006 168 E HN 0.232 nan 8.360 nan 0.000 0.417 169 T N 1.687 116.319 114.554 0.130 0.000 2.932 169 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 169 T C -0.962 173.817 174.700 0.131 0.000 1.039 169 T CA -0.851 61.267 62.100 0.030 0.000 1.024 169 T CB 0.727 69.546 68.868 -0.081 0.000 1.090 169 T HN 0.632 nan 8.240 nan 0.000 0.496 170 W N -0.056 121.061 121.300 -0.304 0.000 2.989 170 W HA 0.697 5.357 4.660 -0.000 0.000 0.344 170 W C -1.471 174.947 176.519 -0.168 0.000 1.233 170 W CA -1.022 56.163 57.345 -0.267 0.000 1.187 170 W CB 0.840 30.003 29.460 -0.495 0.000 1.443 170 W HN 0.692 nan 8.180 nan 0.000 0.573 171 E N 2.418 122.660 120.200 0.071 0.000 2.216 171 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 171 E C -1.089 175.567 176.600 0.094 0.000 0.997 171 E CA -0.814 55.579 56.400 -0.011 0.000 0.817 171 E CB 1.390 31.111 29.700 0.035 0.000 1.096 171 E HN 0.466 nan 8.360 nan 0.000 0.393 172 K N 4.971 125.366 120.400 -0.008 0.000 2.501 172 K HA 0.448 4.768 4.320 -0.000 0.000 0.252 172 K C -2.882 173.740 176.600 0.036 0.000 0.934 172 K CA -2.120 54.211 56.287 0.073 0.000 0.797 172 K CB 1.973 34.501 32.500 0.047 0.000 1.270 172 K HN 0.234 nan 8.250 nan 0.000 0.431 173 P HA 0.075 nan 4.420 nan 0.000 0.275 173 P C -1.773 175.572 177.300 0.076 0.000 1.228 173 P CA -0.105 63.018 63.100 0.037 0.000 0.786 173 P CB 0.212 31.929 31.700 0.029 0.000 0.927 174 Y N 1.869 122.081 120.300 -0.148 0.000 2.346 174 Y HA 0.201 4.751 4.550 0.000 0.000 0.332 174 Y C 0.038 175.787 175.900 -0.252 0.000 0.985 174 Y CA -0.469 57.528 58.100 -0.172 0.000 1.112 174 Y CB 1.164 39.511 38.460 -0.188 0.000 1.170 174 Y HN 0.441 nan 8.280 nan 0.000 0.447 175 Q N 5.032 124.430 119.800 -0.670 0.000 2.431 175 Q HA -0.302 4.038 4.340 -0.000 0.000 0.344 175 Q C 1.070 176.830 176.000 -0.400 0.000 1.384 175 Q CA 1.351 56.805 55.803 -0.582 0.000 0.984 175 Q CB -1.403 26.840 28.738 -0.825 0.000 1.204 175 Q HN 1.348 nan 8.270 nan 0.000 0.392 176 G N 0.003 108.673 108.800 -0.217 0.000 3.757 176 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.215 176 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.215 176 G C 0.175 175.087 174.900 0.020 0.000 1.411 176 G CA 0.347 45.414 45.100 -0.055 0.000 0.896 176 G HN 0.776 nan 8.290 nan 0.000 0.581 177 W N 0.490 121.751 121.300 -0.065 0.000 2.741 177 W HA 0.648 5.308 4.660 -0.000 0.000 0.317 177 W C 0.843 177.320 176.519 -0.071 0.000 1.029 177 W CA -0.069 57.232 57.345 -0.074 0.000 1.511 177 W CB -0.111 29.294 29.460 -0.091 0.000 1.025 177 W HN 0.256 nan 8.180 nan 0.000 0.554 178 M N 2.213 121.409 119.600 -0.673 0.000 2.228 178 M HA 0.325 4.805 4.480 -0.000 0.000 0.326 178 M C 0.014 176.214 176.300 -0.168 0.000 1.122 178 M CA 0.440 55.432 55.300 -0.513 0.000 1.161 178 M CB 0.910 33.138 32.600 -0.621 0.000 1.437 178 M HN -0.342 nan 8.290 nan 0.000 0.465 179 M N 2.446 121.982 119.600 -0.106 0.000 2.393 179 M HA 0.574 5.054 4.480 -0.000 0.000 0.316 179 M C -0.727 175.519 176.300 -0.090 0.000 1.087 179 M CA -0.886 54.374 55.300 -0.067 0.000 0.937 179 M CB 1.602 34.169 32.600 -0.055 0.000 1.668 179 M HN 0.619 nan 8.290 nan 0.000 0.438 180 V N -0.849 118.997 119.914 -0.113 0.000 3.046 180 V HA 0.721 4.841 4.120 -0.000 0.000 0.316 180 V C -0.819 175.149 176.094 -0.210 0.000 1.104 180 V CA -0.767 61.427 62.300 -0.178 0.000 1.006 180 V CB 2.584 34.253 31.823 -0.256 0.000 1.058 180 V HN 0.753 nan 8.190 nan 0.000 0.440 181 D N 1.487 121.744 120.400 -0.239 0.000 2.303 181 D HA 0.525 5.165 4.640 -0.000 0.000 0.236 181 D C -0.953 175.085 176.300 -0.437 0.000 1.068 181 D CA 0.082 53.898 54.000 -0.307 0.000 0.830 181 D CB 1.670 42.347 40.800 -0.205 0.000 1.109 181 D HN 0.806 nan 8.370 nan 0.000 0.496 182 c N 1.692 119.840 118.600 -0.753 0.000 2.411 182 c HA 0.605 5.175 4.570 -0.000 0.000 0.330 182 c C 0.497 173.967 174.090 -1.033 0.000 1.224 182 c CA -0.507 55.246 56.329 -0.960 0.000 1.770 182 c CB 1.413 43.093 42.510 -1.383 0.000 2.297 182 c HN 0.488 nan 8.230 nan 0.000 0.507 183 T N 1.264 115.457 114.554 -0.601 0.000 2.829 183 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 183 T C -0.338 174.298 174.700 -0.106 0.000 0.999 183 T CA -0.261 61.660 62.100 -0.297 0.000 0.983 183 T CB 1.079 69.853 68.868 -0.157 0.000 0.968 183 T HN 0.851 nan 8.240 nan 0.000 0.446 184 c N 5.302 123.993 118.600 0.151 0.000 2.464 184 c HA 0.431 5.001 4.570 -0.000 0.000 0.370 184 c C 1.535 175.686 174.090 0.101 0.000 1.267 184 c CA -0.409 56.053 56.329 0.223 0.000 1.781 184 c CB -2.077 40.615 42.510 0.304 0.000 2.431 184 c HN 0.967 nan 8.230 nan 0.000 0.556 185 L N 5.352 126.621 121.223 0.076 0.000 2.362 185 L HA 0.334 4.674 4.340 -0.000 0.000 0.204 185 L C 2.134 179.036 176.870 0.053 0.000 1.060 185 L CA 0.914 55.782 54.840 0.047 0.000 0.827 185 L CB -0.860 41.215 42.059 0.026 0.000 1.027 185 L HN 1.019 nan 8.230 nan 0.000 0.474 186 G N 0.382 109.223 108.800 0.069 0.000 4.269 186 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.290 186 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.290 186 G C 0.381 175.317 174.900 0.059 0.000 1.570 186 G CA 0.178 45.318 45.100 0.067 0.000 1.072 186 G HN 0.386 nan 8.290 nan 0.000 0.681 187 E N 0.209 120.436 120.200 0.045 0.000 2.440 187 E HA -0.129 4.221 4.350 -0.000 0.000 0.246 187 E C 1.383 178.008 176.600 0.042 0.000 1.165 187 E CA 1.294 57.716 56.400 0.037 0.000 0.726 187 E CB -1.758 27.962 29.700 0.032 0.000 1.271 187 E HN 2.569 nan 8.360 nan 0.000 0.397 188 G N 0.056 108.885 108.800 0.049 0.000 2.212 188 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.267 188 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.267 188 G C 0.548 175.484 174.900 0.060 0.000 1.002 188 G CA 1.055 46.187 45.100 0.052 0.000 0.729 188 G HN 0.979 nan 8.290 nan 0.000 0.517 189 S N -1.917 113.826 115.700 0.072 0.000 3.009 189 S HA 0.488 4.958 4.470 -0.000 0.000 0.254 189 S C 1.574 176.243 174.600 0.115 0.000 1.004 189 S CA 0.941 59.188 58.200 0.077 0.000 1.119 189 S CB 0.615 63.849 63.200 0.056 0.000 1.075 189 S HN 2.174 nan 8.310 nan 0.000 0.618 190 G N 2.403 111.289 108.800 0.143 0.000 2.249 190 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.273 190 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.273 190 G C -0.031 174.969 174.900 0.167 0.000 1.036 190 G CA 0.260 45.478 45.100 0.196 0.000 0.824 190 G HN 0.728 nan 8.290 nan 0.000 0.504 191 R N 0.238 120.808 120.500 0.117 0.000 2.401 191 R HA 0.491 4.831 4.340 -0.000 0.000 0.299 191 R C 0.866 177.225 176.300 0.098 0.000 1.064 191 R CA -0.042 56.114 56.100 0.093 0.000 1.000 191 R CB 0.092 30.427 30.300 0.059 0.000 0.973 191 R HN 0.721 nan 8.270 nan 0.000 0.438 192 I N 0.079 120.703 120.570 0.090 0.000 2.646 192 I HA 0.473 4.643 4.170 -0.000 0.000 0.299 192 I C -0.789 175.305 176.117 -0.038 0.000 1.036 192 I CA -0.665 60.664 61.300 0.048 0.000 1.074 192 I CB 2.501 40.565 38.000 0.108 0.000 1.258 192 I HN 0.380 nan 8.210 nan 0.000 0.430 193 T N 4.973 119.463 114.554 -0.108 0.000 2.824 193 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 193 T C -1.037 173.531 174.700 -0.220 0.000 0.993 193 T CA -0.237 61.784 62.100 -0.131 0.000 0.967 193 T CB 0.505 69.314 68.868 -0.098 0.000 0.960 193 T HN 0.781 nan 8.240 nan 0.000 0.441 194 c N 2.852 121.322 118.600 -0.218 0.000 2.634 194 c HA 0.957 5.527 4.570 -0.000 0.000 0.313 194 c C 0.141 174.090 174.090 -0.235 0.000 1.198 194 c CA -0.672 55.493 56.329 -0.273 0.000 1.605 194 c CB 1.403 43.739 42.510 -0.290 0.000 2.196 194 c HN 0.988 nan 8.230 nan 0.000 0.486 195 T N -0.322 114.094 114.554 -0.231 0.000 2.942 195 T HA 0.447 4.797 4.350 -0.000 0.000 0.327 195 T C 0.225 174.826 174.700 -0.165 0.000 1.360 195 T CA -0.046 61.944 62.100 -0.184 0.000 1.055 195 T CB 1.249 70.037 68.868 -0.134 0.000 1.261 195 T HN 0.901 nan 8.240 nan 0.000 0.485 196 S N 2.835 118.457 115.700 -0.131 0.000 2.582 196 S HA 0.135 4.605 4.470 -0.000 0.000 0.234 196 S C 1.638 176.225 174.600 -0.021 0.000 0.961 196 S CA -0.246 57.906 58.200 -0.080 0.000 0.953 196 S CB -0.398 62.760 63.200 -0.069 0.000 0.800 196 S HN 0.837 nan 8.310 nan 0.000 0.471 197 R N 1.204 121.685 120.500 -0.031 0.000 2.159 197 R HA 0.040 4.380 4.340 -0.000 0.000 0.237 197 R C 0.680 176.996 176.300 0.028 0.000 1.131 197 R CA 1.596 57.697 56.100 0.001 0.000 0.982 197 R CB -0.720 29.569 30.300 -0.018 0.000 0.868 197 R HN 0.299 nan 8.270 nan 0.000 0.453 198 N N -0.087 118.621 118.700 0.013 0.000 2.235 198 N HA 0.157 4.897 4.740 -0.000 0.000 0.209 198 N C -0.774 174.769 175.510 0.054 0.000 1.122 198 N CA -0.081 52.988 53.050 0.032 0.000 0.845 198 N CB 0.647 39.137 38.487 0.006 0.000 1.004 198 N HN 0.177 nan 8.380 nan 0.000 0.499 199 R N -1.192 119.349 120.500 0.068 0.000 2.867 199 R HA 0.585 4.925 4.340 -0.000 0.000 0.268 199 R C -1.122 175.273 176.300 0.158 0.000 1.014 199 R CA -0.684 55.465 56.100 0.082 0.000 0.946 199 R CB 1.678 31.991 30.300 0.022 0.000 1.208 199 R HN -0.055 nan 8.270 nan 0.000 0.477 200 c N 1.534 120.219 118.600 0.143 0.000 2.294 200 c HA 0.350 4.920 4.570 -0.000 0.000 0.319 200 c C -0.438 173.625 174.090 -0.045 0.000 1.164 200 c CA -0.967 55.454 56.329 0.154 0.000 1.497 200 c CB -0.487 42.115 42.510 0.153 0.000 2.061 200 c HN 0.770 nan 8.230 nan 0.000 0.438 201 N N 1.953 120.705 118.700 0.087 0.000 2.678 201 N HA 0.157 4.897 4.740 -0.000 0.000 0.231 201 N C -0.873 174.800 175.510 0.271 0.000 1.038 201 N CA -0.169 52.983 53.050 0.170 0.000 0.932 201 N CB 0.444 38.989 38.487 0.097 0.000 1.176 201 N HN 0.612 nan 8.380 nan 0.000 0.511 202 D N 1.539 121.954 120.400 0.025 0.000 2.365 202 D HA 0.045 4.684 4.640 -0.000 0.000 0.237 202 D C 0.866 177.251 176.300 0.143 0.000 1.190 202 D CA 0.047 54.040 54.000 -0.012 0.000 0.867 202 D CB 0.869 41.509 40.800 -0.267 0.000 1.050 202 D HN 0.401 nan 8.370 nan 0.000 0.491 203 Q N 2.169 122.200 119.800 0.384 0.000 2.308 203 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 203 Q C 0.808 176.831 176.000 0.039 0.000 0.985 203 Q CA 1.233 57.210 55.803 0.290 0.000 0.881 203 Q CB 0.188 29.137 28.738 0.351 0.000 0.917 203 Q HN 0.523 nan 8.270 nan 0.000 0.443 204 D N -0.690 119.762 120.400 0.087 0.000 2.194 204 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 204 D C 1.598 177.865 176.300 -0.054 0.000 0.964 204 D CA 1.529 55.563 54.000 0.056 0.000 0.846 204 D CB 0.221 41.111 40.800 0.151 0.000 0.962 204 D HN 0.293 nan 8.370 nan 0.000 0.490 205 T N -3.531 110.939 114.554 -0.140 0.000 3.044 205 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 205 T C 0.730 175.126 174.700 -0.507 0.000 1.019 205 T CA -0.348 61.624 62.100 -0.213 0.000 0.921 205 T CB -0.111 68.707 68.868 -0.084 0.000 1.053 205 T HN 0.083 nan 8.240 nan 0.000 0.533 206 R N 1.115 121.072 120.500 -0.906 0.000 3.405 206 R HA -0.117 4.222 4.340 -0.000 0.000 0.258 206 R C -0.872 174.630 176.300 -1.331 0.000 1.030 206 R CA 0.833 55.723 56.100 -2.017 0.000 0.691 206 R CB -2.630 26.739 30.300 -1.551 0.000 1.093 206 R HN 0.480 nan 8.270 nan 0.000 0.448 207 T N -1.083 112.964 114.554 -0.846 0.000 2.876 207 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 207 T C -0.468 173.884 174.700 -0.579 0.000 1.014 207 T CA -0.620 61.118 62.100 -0.603 0.000 0.986 207 T CB 2.197 70.556 68.868 -0.848 0.000 1.021 207 T HN 0.079 nan 8.240 nan 0.000 0.458 208 S N 1.863 117.277 115.700 -0.478 0.000 2.429 208 S HA 0.612 5.082 4.470 -0.000 0.000 0.302 208 S C -1.294 172.907 174.600 -0.664 0.000 1.115 208 S CA -0.596 57.375 58.200 -0.382 0.000 1.095 208 S CB -0.073 63.054 63.200 -0.122 0.000 0.987 208 S HN 0.490 nan 8.310 nan 0.000 0.474 209 Y N 2.942 123.046 120.300 -0.326 0.000 2.457 209 Y HA 0.618 5.168 4.550 -0.000 0.000 0.333 209 Y C 0.892 176.717 175.900 -0.125 0.000 1.119 209 Y CA -1.217 56.695 58.100 -0.314 0.000 1.143 209 Y CB 0.831 38.916 38.460 -0.626 0.000 1.230 209 Y HN 0.386 nan 8.280 nan 0.000 0.469 210 R N 1.366 121.930 120.500 0.107 0.000 2.532 210 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 210 R C -0.479 175.907 176.300 0.143 0.000 1.032 210 R CA -1.039 55.119 56.100 0.097 0.000 1.089 210 R CB 1.062 31.402 30.300 0.066 0.000 1.098 210 R HN 0.732 nan 8.270 nan 0.000 0.526 211 I N 1.251 121.893 120.570 0.121 0.000 2.826 211 I HA -0.143 4.027 4.170 -0.000 0.000 0.295 211 I C 1.534 177.723 176.117 0.120 0.000 1.213 211 I CA 1.789 63.166 61.300 0.129 0.000 1.436 211 I CB 0.159 38.216 38.000 0.095 0.000 1.348 211 I HN 0.965 nan 8.210 nan 0.000 0.570 212 G N 3.916 112.794 108.800 0.130 0.000 2.268 212 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.240 212 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.240 212 G C 0.082 175.060 174.900 0.131 0.000 1.010 212 G CA -0.201 44.964 45.100 0.108 0.000 0.618 212 G HN 0.598 nan 8.290 nan 0.000 0.516 213 D N 1.730 122.241 120.400 0.185 0.000 2.399 213 D HA 0.501 5.141 4.640 -0.000 0.000 0.241 213 D C 0.995 177.460 176.300 0.275 0.000 1.133 213 D CA 1.310 55.447 54.000 0.228 0.000 0.890 213 D CB 1.151 42.126 40.800 0.292 0.000 1.201 213 D HN 0.582 nan 8.370 nan 0.000 0.432 214 T N -1.234 113.458 114.554 0.229 0.000 2.887 214 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 214 T C -0.802 174.042 174.700 0.239 0.000 1.021 214 T CA -1.070 61.108 62.100 0.130 0.000 1.000 214 T CB 1.202 70.082 68.868 0.019 0.000 1.034 214 T HN 0.620 nan 8.240 nan 0.000 0.467 215 W N 0.690 121.830 121.300 -0.266 0.000 3.074 215 W HA 0.723 5.383 4.660 -0.001 0.000 0.332 215 W C -1.201 175.220 176.519 -0.162 0.000 1.253 215 W CA -0.931 56.272 57.345 -0.237 0.000 1.180 215 W CB 0.720 29.912 29.460 -0.446 0.000 1.445 215 W HN 0.903 nan 8.180 nan 0.000 0.573 216 S N 1.117 116.848 115.700 0.052 0.000 2.566 216 S HA 0.905 5.374 4.470 -0.000 0.000 0.298 216 S C -0.911 173.714 174.600 0.042 0.000 1.083 216 S CA -0.915 57.252 58.200 -0.054 0.000 0.978 216 S CB 2.144 65.331 63.200 -0.021 0.000 1.073 216 S HN 0.862 nan 8.310 nan 0.000 0.491 217 K N 0.169 120.567 120.400 -0.003 0.000 2.607 217 K HA 0.487 4.807 4.320 -0.000 0.000 0.287 217 K C -1.511 175.101 176.600 0.019 0.000 0.996 217 K CA -1.162 55.155 56.287 0.049 0.000 0.876 217 K CB 0.873 33.445 32.500 0.120 0.000 1.496 217 K HN 0.345 nan 8.250 nan 0.000 0.415 218 K N 1.698 122.116 120.400 0.030 0.000 2.202 218 K HA 0.066 4.386 4.320 -0.000 0.000 0.264 218 K C -0.059 176.556 176.600 0.026 0.000 1.010 218 K CA 0.029 56.328 56.287 0.020 0.000 0.940 218 K CB 0.749 33.261 32.500 0.020 0.000 0.983 218 K HN 0.836 nan 8.250 nan 0.000 0.475 219 D N 0.153 120.563 120.400 0.016 0.000 2.301 219 D HA -0.058 4.582 4.640 -0.000 0.000 0.287 219 D C 0.529 176.842 176.300 0.021 0.000 1.179 219 D CA -0.046 53.966 54.000 0.020 0.000 1.060 219 D CB -0.006 40.799 40.800 0.008 0.000 1.135 219 D HN 0.319 nan 8.370 nan 0.000 0.531 220 N N -1.847 116.863 118.700 0.018 0.000 2.235 220 N HA 0.129 4.868 4.740 -0.000 0.000 0.209 220 N C -0.274 175.243 175.510 0.012 0.000 1.122 220 N CA -0.088 52.972 53.050 0.017 0.000 0.845 220 N CB 0.030 38.528 38.487 0.018 0.000 1.004 220 N HN 0.253 nan 8.380 nan 0.000 0.499 221 R N -1.360 119.145 120.500 0.008 0.000 2.599 221 R HA 0.246 4.586 4.340 -0.000 0.000 0.451 221 R C 0.328 176.630 176.300 0.004 0.000 0.988 221 R CA 0.343 56.446 56.100 0.005 0.000 1.085 221 R CB 0.523 30.824 30.300 0.003 0.000 1.452 221 R HN 0.121 nan 8.270 nan 0.000 0.596 222 G N 0.796 109.599 108.800 0.005 0.000 2.179 222 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.260 222 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.260 222 G C -0.199 174.701 174.900 0.001 0.000 0.977 222 G CA -0.156 44.946 45.100 0.003 0.000 0.641 222 G HN 0.326 nan 8.290 nan 0.000 0.533 223 N N 0.285 118.984 118.700 -0.001 0.000 2.472 223 N HA 0.440 5.180 4.740 -0.000 0.000 0.277 223 N C -0.173 175.333 175.510 -0.008 0.000 1.081 223 N CA -0.420 52.626 53.050 -0.006 0.000 0.973 223 N CB 2.005 40.487 38.487 -0.009 0.000 1.105 223 N HN 0.236 nan 8.380 nan 0.000 0.470 224 L N 3.163 124.378 121.223 -0.012 0.000 2.360 224 L HA 0.304 4.643 4.340 -0.000 0.000 0.276 224 L C -0.559 176.291 176.870 -0.034 0.000 1.121 224 L CA -0.012 54.817 54.840 -0.018 0.000 0.845 224 L CB 0.210 42.260 42.059 -0.015 0.000 1.143 224 L HN 0.348 nan 8.230 nan 0.000 0.452 225 L N 4.630 125.824 121.223 -0.048 0.000 2.344 225 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 225 L C -0.297 176.494 176.870 -0.132 0.000 1.035 225 L CA -0.898 53.893 54.840 -0.081 0.000 0.807 225 L CB 1.352 43.363 42.059 -0.080 0.000 1.237 225 L HN 0.489 nan 8.230 nan 0.000 0.442 226 Q N 1.511 121.216 119.800 -0.159 0.000 2.307 226 Q HA 0.405 4.745 4.340 -0.000 0.000 0.262 226 Q C -1.062 174.731 176.000 -0.345 0.000 0.961 226 Q CA -0.356 55.314 55.803 -0.221 0.000 0.882 226 Q CB 2.240 30.890 28.738 -0.146 0.000 1.264 226 Q HN 0.630 nan 8.270 nan 0.000 0.446 227 c N 2.677 120.893 118.600 -0.640 0.000 2.454 227 c HA 0.759 5.329 4.570 -0.000 0.000 0.336 227 c C 0.309 173.871 174.090 -0.881 0.000 1.189 227 c CA -0.792 54.983 56.329 -0.924 0.000 1.877 227 c CB 0.985 42.419 42.510 -1.793 0.000 2.348 227 c HN 0.877 nan 8.230 nan 0.000 0.508 228 I N 1.127 121.358 120.570 -0.565 0.000 2.569 228 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 228 I C -0.567 175.565 176.117 0.025 0.000 1.088 228 I CA -0.133 61.030 61.300 -0.229 0.000 1.047 228 I CB 1.035 38.990 38.000 -0.076 0.000 1.237 228 I HN 0.830 nan 8.210 nan 0.000 0.421 229 c N 6.081 124.857 118.600 0.294 0.000 2.482 229 c HA 0.405 4.975 4.570 -0.000 0.000 0.378 229 c C 1.606 175.843 174.090 0.245 0.000 1.284 229 c CA 0.429 57.003 56.329 0.408 0.000 1.826 229 c CB -0.411 42.359 42.510 0.433 0.000 2.473 229 c HN 0.930 nan 8.230 nan 0.000 0.562 230 T N 1.936 116.628 114.554 0.229 0.000 2.969 230 T HA 0.352 4.702 4.350 -0.000 0.000 0.250 230 T C 1.518 176.296 174.700 0.129 0.000 1.021 230 T CA 1.087 63.272 62.100 0.141 0.000 1.003 230 T CB 0.053 68.980 68.868 0.099 0.000 1.040 230 T HN 1.729 nan 8.240 nan 0.000 0.492 231 G N 2.906 111.807 108.800 0.169 0.000 5.229 231 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.250 231 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.250 231 G C 0.547 175.500 174.900 0.089 0.000 1.380 231 G CA 0.581 45.759 45.100 0.130 0.000 0.933 231 G HN 0.871 nan 8.290 nan 0.000 0.731 232 N N 0.814 119.551 118.700 0.062 0.000 2.693 232 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 232 N C 1.342 176.867 175.510 0.025 0.000 1.119 232 N CA 1.779 54.850 53.050 0.035 0.000 0.717 232 N CB -1.261 37.242 38.487 0.026 0.000 1.071 232 N HN 2.501 nan 8.380 nan 0.000 0.555 233 G N 0.435 109.251 108.800 0.028 0.000 2.180 233 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.263 233 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.263 233 G C 0.446 175.354 174.900 0.013 0.000 0.989 233 G CA 1.109 46.218 45.100 0.015 0.000 0.692 233 G HN 0.815 nan 8.290 nan 0.000 0.526 234 R N -1.611 118.906 120.500 0.028 0.000 2.534 234 R HA 0.473 4.813 4.340 -0.000 0.000 0.438 234 R C 1.113 177.445 176.300 0.053 0.000 0.913 234 R CA 0.383 56.496 56.100 0.022 0.000 1.130 234 R CB -0.221 30.079 30.300 0.001 0.000 1.611 234 R HN 1.571 nan 8.270 nan 0.000 0.571 235 G N 1.263 110.124 108.800 0.101 0.000 2.225 235 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.264 235 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.264 235 G C -0.319 174.750 174.900 0.283 0.000 1.060 235 G CA 0.625 45.845 45.100 0.200 0.000 0.833 235 G HN 0.584 nan 8.290 nan 0.000 0.498 236 E N -0.680 119.644 120.200 0.208 0.000 2.242 236 E HA 0.685 5.034 4.350 -0.000 0.000 0.275 236 E C 0.327 177.130 176.600 0.338 0.000 1.002 236 E CA -1.169 55.303 56.400 0.120 0.000 0.841 236 E CB 0.911 30.621 29.700 0.018 0.000 1.109 236 E HN 0.582 nan 8.360 nan 0.000 0.394 237 W N 2.099 123.464 121.300 0.110 0.000 3.047 237 W HA 0.598 5.258 4.660 -0.000 0.000 0.341 237 W C -1.570 174.943 176.519 -0.010 0.000 1.225 237 W CA -0.955 56.441 57.345 0.084 0.000 1.150 237 W CB 0.812 30.406 29.460 0.223 0.000 1.470 237 W HN 0.079 nan 8.180 nan 0.000 0.578 238 K N 1.550 122.031 120.400 0.135 0.000 2.371 238 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 238 K C -1.480 175.093 176.600 -0.046 0.000 0.934 238 K CA -0.556 55.726 56.287 -0.007 0.000 0.798 238 K CB 2.122 34.604 32.500 -0.030 0.000 1.204 238 K HN 0.688 nan 8.250 nan 0.000 0.427 239 c N 1.236 119.800 118.600 -0.061 0.000 2.563 239 c HA 0.560 5.130 4.570 -0.000 0.000 0.314 239 c C -0.310 173.726 174.090 -0.090 0.000 1.199 239 c CA -0.653 55.608 56.329 -0.114 0.000 1.564 239 c CB 1.403 43.867 42.510 -0.077 0.000 2.173 239 c HN 0.951 nan 8.230 nan 0.000 0.485 240 E N 2.116 122.255 120.200 -0.102 0.000 2.356 240 E HA 0.531 4.881 4.350 -0.000 0.000 0.275 240 E C -0.899 175.662 176.600 -0.065 0.000 0.904 240 E CA -0.765 55.593 56.400 -0.071 0.000 0.757 240 E CB 1.265 30.927 29.700 -0.064 0.000 1.232 240 E HN 0.607 nan 8.360 nan 0.000 0.442 241 R N 0.000 120.472 120.500 -0.047 0.000 2.786 241 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 241 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 241 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535