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_I DATA FIRST_RESID 153 DATA SEQUENCE EKcFDHAAGT SYVVGETWEK PYQGWMMVDc TcLGEGSGRI TcTSRNRcND DATA SEQUENCE QDTRTSYRIG DTWSXXXXXX XXXQcIcTGN GRGEWKcE 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 0.000 176.573 176.600 -0.045 0.000 1.382 153 E CA 0.000 56.401 56.400 0.002 0.000 0.976 153 E CB 0.000 29.702 29.700 0.004 0.000 0.812 154 K N 0.530 120.878 120.400 -0.087 0.000 2.139 154 K HA 0.671 4.991 4.320 -0.000 0.000 0.243 154 K C -0.749 175.638 176.600 -0.355 0.000 0.983 154 K CA -0.521 55.588 56.287 -0.297 0.000 0.890 154 K CB 1.932 34.118 32.500 -0.522 0.000 1.090 154 K HN 0.144 nan 8.250 nan 0.000 0.445 155 c N 0.789 119.057 118.600 -0.553 0.000 2.802 155 c HA 0.625 5.195 4.570 -0.000 0.000 0.307 155 c C -1.066 172.590 174.090 -0.725 0.000 1.222 155 c CA -0.872 55.234 56.329 -0.372 0.000 1.580 155 c CB 0.357 42.866 42.510 -0.001 0.000 2.119 155 c HN 0.673 nan 8.230 nan 0.000 0.479 156 F N 1.294 121.202 119.950 -0.071 0.000 2.493 156 F HA 0.397 4.924 4.527 -0.001 0.000 0.329 156 F C -0.031 175.583 175.800 -0.310 0.000 1.126 156 F CA -0.368 57.485 58.000 -0.245 0.000 0.937 156 F CB 1.059 39.868 39.000 -0.317 0.000 1.146 156 F HN 0.440 nan 8.300 nan 0.000 0.442 157 D N 2.271 122.592 120.400 -0.132 0.000 2.454 157 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 157 D C 0.557 176.840 176.300 -0.029 0.000 1.081 157 D CA -0.135 53.864 54.000 -0.002 0.000 0.864 157 D CB 0.357 41.236 40.800 0.131 0.000 1.040 157 D HN 0.521 nan 8.370 nan 0.000 0.517 158 H N 2.357 121.513 119.070 0.143 0.000 2.525 158 H HA 0.156 4.711 4.556 -0.001 0.000 0.275 158 H C 1.619 176.992 175.328 0.074 0.000 0.984 158 H CA 0.869 56.974 56.048 0.095 0.000 1.264 158 H CB 0.478 30.287 29.762 0.078 0.000 1.432 158 H HN 0.535 nan 8.280 nan 0.000 0.549 159 A N 0.823 123.757 122.820 0.190 0.000 1.969 159 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 159 A C 2.477 180.124 177.584 0.106 0.000 1.169 159 A CA 1.550 53.665 52.037 0.130 0.000 0.635 159 A CB -0.349 18.722 19.000 0.119 0.000 0.810 159 A HN 0.382 nan 8.150 nan 0.000 0.445 160 A N -2.081 120.804 122.820 0.108 0.000 2.044 160 A HA 0.435 4.754 4.320 -0.000 0.000 0.213 160 A C 1.746 179.358 177.584 0.046 0.000 1.169 160 A CA 1.180 53.262 52.037 0.076 0.000 0.724 160 A CB -0.634 18.419 19.000 0.088 0.000 0.840 160 A HN 1.899 nan 8.150 nan 0.000 0.463 161 G N 0.183 109.018 108.800 0.059 0.000 2.256 161 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.272 161 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.272 161 G C 0.245 175.128 174.900 -0.028 0.000 1.076 161 G CA 0.912 46.040 45.100 0.046 0.000 0.882 161 G HN 1.552 nan 8.290 nan 0.000 0.497 162 T N -2.856 111.640 114.554 -0.097 0.000 2.864 162 T HA 0.916 5.266 4.350 -0.000 0.000 0.289 162 T C -0.104 174.342 174.700 -0.423 0.000 1.082 162 T CA 0.256 62.186 62.100 -0.283 0.000 1.009 162 T CB 2.466 71.124 68.868 -0.350 0.000 1.234 162 T HN 1.768 nan 8.240 nan 0.000 0.526 163 S N -0.449 114.790 115.700 -0.770 0.000 2.596 163 S HA 0.778 5.247 4.470 -0.000 0.000 0.270 163 S C -2.052 171.831 174.600 -1.195 0.000 1.155 163 S CA -0.958 56.733 58.200 -0.848 0.000 0.827 163 S CB 1.054 63.855 63.200 -0.665 0.000 1.130 163 S HN 0.825 nan 8.310 nan 0.000 0.467 164 Y N -0.766 119.165 120.300 -0.616 0.000 2.581 164 Y HA 0.738 5.288 4.550 -0.001 0.000 0.345 164 Y C -0.029 175.679 175.900 -0.321 0.000 1.036 164 Y CA -1.068 56.750 58.100 -0.470 0.000 1.042 164 Y CB 1.660 39.728 38.460 -0.654 0.000 1.289 164 Y HN 0.742 nan 8.280 nan 0.000 0.471 165 V N 1.523 121.417 119.914 -0.033 0.000 2.966 165 V HA 0.528 4.648 4.120 -0.000 0.000 0.317 165 V C -0.507 175.608 176.094 0.035 0.000 1.070 165 V CA -0.824 61.457 62.300 -0.032 0.000 1.008 165 V CB 1.786 33.588 31.823 -0.034 0.000 1.070 165 V HN 0.584 nan 8.190 nan 0.000 0.457 166 V N 4.760 124.687 119.914 0.022 0.000 2.599 166 V HA 0.431 4.550 4.120 -0.000 0.000 0.300 166 V C 1.503 177.628 176.094 0.052 0.000 1.034 166 V CA 1.651 63.976 62.300 0.043 0.000 1.115 166 V CB 0.048 31.887 31.823 0.027 0.000 0.934 166 V HN 1.490 nan 8.190 nan 0.000 0.485 167 G N 3.545 112.384 108.800 0.064 0.000 2.213 167 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 167 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 167 G C 0.128 175.073 174.900 0.074 0.000 0.991 167 G CA 0.141 45.272 45.100 0.051 0.000 0.629 167 G HN 0.646 nan 8.290 nan 0.000 0.517 168 E N 0.824 121.101 120.200 0.128 0.000 2.373 168 E HA 0.536 4.886 4.350 -0.000 0.000 0.263 168 E C -0.090 176.642 176.600 0.221 0.000 1.073 168 E CA 0.418 56.925 56.400 0.177 0.000 0.894 168 E CB 0.748 30.591 29.700 0.239 0.000 1.008 168 E HN 0.184 nan 8.360 nan 0.000 0.420 169 T N 1.875 116.533 114.554 0.174 0.000 2.908 169 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 169 T C -1.242 173.558 174.700 0.166 0.000 1.034 169 T CA -0.755 61.370 62.100 0.041 0.000 1.010 169 T CB 0.663 69.493 68.868 -0.063 0.000 1.068 169 T HN 0.575 nan 8.240 nan 0.000 0.481 170 W N 0.703 121.820 121.300 -0.305 0.000 3.066 170 W HA 0.695 5.355 4.660 -0.001 0.000 0.330 170 W C -1.257 175.151 176.519 -0.185 0.000 1.253 170 W CA -1.029 56.153 57.345 -0.272 0.000 1.187 170 W CB 0.818 29.971 29.460 -0.511 0.000 1.434 170 W HN 0.702 nan 8.180 nan 0.000 0.572 171 E N 2.642 122.854 120.200 0.019 0.000 2.231 171 E HA 0.413 4.763 4.350 -0.000 0.000 0.277 171 E C -1.245 175.378 176.600 0.038 0.000 0.999 171 E CA -0.750 55.613 56.400 -0.061 0.000 0.827 171 E CB 1.617 31.310 29.700 -0.013 0.000 1.101 171 E HN 0.506 nan 8.360 nan 0.000 0.393 172 K N 5.323 125.695 120.400 -0.046 0.000 2.482 172 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 172 K C -2.640 173.967 176.600 0.011 0.000 0.936 172 K CA -2.345 53.965 56.287 0.039 0.000 0.791 172 K CB 1.831 34.343 32.500 0.020 0.000 1.213 172 K HN 0.361 nan 8.250 nan 0.000 0.428 173 P HA 0.034 nan 4.420 nan 0.000 0.272 173 P C -1.502 175.830 177.300 0.053 0.000 1.240 173 P CA -0.029 63.076 63.100 0.009 0.000 0.791 173 P CB 0.307 32.011 31.700 0.007 0.000 0.978 174 Y N 0.021 120.212 120.300 -0.182 0.000 2.362 174 Y HA 0.195 4.746 4.550 0.000 0.000 0.326 174 Y C 0.134 175.871 175.900 -0.270 0.000 1.083 174 Y CA -0.379 57.602 58.100 -0.198 0.000 1.073 174 Y CB 1.313 39.640 38.460 -0.221 0.000 1.211 174 Y HN 0.489 nan 8.280 nan 0.000 0.433 175 Q N 4.735 124.154 119.800 -0.635 0.000 2.435 175 Q HA -0.287 4.052 4.340 -0.000 0.000 0.312 175 Q C 1.118 176.957 176.000 -0.269 0.000 1.333 175 Q CA 1.559 57.071 55.803 -0.486 0.000 0.883 175 Q CB -1.262 27.119 28.738 -0.594 0.000 1.170 175 Q HN 1.390 nan 8.270 nan 0.000 0.443 176 G N -0.075 108.626 108.800 -0.165 0.000 4.655 176 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.220 176 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.220 176 G C 0.278 175.182 174.900 0.007 0.000 1.403 176 G CA 0.407 45.486 45.100 -0.033 0.000 0.931 176 G HN 0.806 nan 8.290 nan 0.000 0.654 177 W N 1.526 122.798 121.300 -0.046 0.000 3.013 177 W HA 0.634 5.296 4.660 0.005 0.000 0.280 177 W C 0.980 177.458 176.519 -0.068 0.000 1.249 177 W CA 0.193 57.498 57.345 -0.067 0.000 1.577 177 W CB -0.169 29.241 29.460 -0.083 0.000 1.057 177 W HN 0.295 nan 8.180 nan 0.000 0.613 178 M N 1.921 121.008 119.600 -0.856 0.000 2.283 178 M HA 0.387 4.867 4.480 -0.000 0.000 0.314 178 M C -0.047 176.083 176.300 -0.283 0.000 1.153 178 M CA 0.046 54.893 55.300 -0.755 0.000 1.084 178 M CB 1.168 33.250 32.600 -0.862 0.000 1.468 178 M HN -0.340 nan 8.290 nan 0.000 0.474 179 M N 2.239 121.710 119.600 -0.215 0.000 2.395 179 M HA 0.602 5.082 4.480 -0.000 0.000 0.307 179 M C -0.901 175.304 176.300 -0.158 0.000 1.091 179 M CA -0.889 54.328 55.300 -0.137 0.000 0.919 179 M CB 1.779 34.316 32.600 -0.105 0.000 1.662 179 M HN 0.636 nan 8.290 nan 0.000 0.440 180 V N -0.830 118.986 119.914 -0.163 0.000 2.914 180 V HA 0.708 4.827 4.120 -0.000 0.000 0.314 180 V C -0.867 175.083 176.094 -0.240 0.000 1.084 180 V CA -0.777 61.394 62.300 -0.215 0.000 0.963 180 V CB 2.625 34.281 31.823 -0.277 0.000 1.025 180 V HN 0.762 nan 8.190 nan 0.000 0.432 181 D N 1.981 122.223 120.400 -0.263 0.000 2.280 181 D HA 0.506 5.146 4.640 -0.000 0.000 0.236 181 D C -0.746 175.266 176.300 -0.479 0.000 1.082 181 D CA 0.062 53.861 54.000 -0.335 0.000 0.834 181 D CB 1.754 42.416 40.800 -0.230 0.000 1.100 181 D HN 0.778 nan 8.370 nan 0.000 0.486 182 c N 1.460 119.562 118.600 -0.829 0.000 2.397 182 c HA 0.665 5.234 4.570 -0.000 0.000 0.343 182 c C 0.555 173.954 174.090 -1.152 0.000 1.188 182 c CA -0.349 55.311 56.329 -1.114 0.000 1.992 182 c CB 1.597 43.045 42.510 -1.770 0.000 2.358 182 c HN 0.512 nan 8.230 nan 0.000 0.518 183 T N 0.909 115.013 114.554 -0.749 0.000 2.886 183 T HA 0.289 4.639 4.350 -0.000 0.000 0.292 183 T C -0.704 173.935 174.700 -0.102 0.000 1.012 183 T CA -0.247 61.645 62.100 -0.346 0.000 0.982 183 T CB 1.146 69.900 68.868 -0.189 0.000 1.018 183 T HN 0.857 nan 8.240 nan 0.000 0.451 184 c N 5.074 123.789 118.600 0.191 0.000 2.373 184 c HA 0.489 5.059 4.570 -0.000 0.000 0.354 184 c C 1.210 175.360 174.090 0.100 0.000 1.249 184 c CA -0.430 56.042 56.329 0.238 0.000 1.784 184 c CB -1.904 40.776 42.510 0.284 0.000 2.408 184 c HN 0.880 nan 8.230 nan 0.000 0.542 185 L N 5.403 126.670 121.223 0.073 0.000 2.470 185 L HA 0.350 4.690 4.340 -0.000 0.000 0.219 185 L C 2.233 179.132 176.870 0.047 0.000 1.071 185 L CA 1.687 56.553 54.840 0.044 0.000 0.850 185 L CB -1.010 41.064 42.059 0.026 0.000 1.040 185 L HN 1.100 nan 8.230 nan 0.000 0.475 186 G N -0.085 108.752 108.800 0.061 0.000 5.431 186 G HA2 -0.441 3.518 3.960 -0.000 0.000 0.322 186 G HA3 -0.441 3.518 3.960 -0.000 0.000 0.322 186 G C 0.533 175.468 174.900 0.057 0.000 1.370 186 G CA 0.323 45.458 45.100 0.059 0.000 0.963 186 G HN 0.380 nan 8.290 nan 0.000 0.797 187 E N 0.909 121.135 120.200 0.043 0.000 2.024 187 E HA -0.066 4.284 4.350 -0.000 0.000 0.171 187 E C 1.557 178.183 176.600 0.043 0.000 1.417 187 E CA 1.150 57.572 56.400 0.037 0.000 0.650 187 E CB -1.591 28.127 29.700 0.031 0.000 1.044 187 E HN 2.360 nan 8.360 nan 0.000 0.308 188 G N -0.335 108.493 108.800 0.047 0.000 2.284 188 G HA2 -0.447 3.512 3.960 -0.000 0.000 0.261 188 G HA3 -0.447 3.512 3.960 -0.000 0.000 0.261 188 G C 0.931 175.869 174.900 0.064 0.000 0.997 188 G CA 0.933 46.063 45.100 0.050 0.000 0.621 188 G HN 0.876 nan 8.290 nan 0.000 0.534 189 S N -1.527 114.219 115.700 0.076 0.000 2.593 189 S HA 0.495 4.964 4.470 -0.000 0.000 0.235 189 S C 1.788 176.472 174.600 0.140 0.000 1.059 189 S CA 1.228 59.483 58.200 0.092 0.000 0.953 189 S CB 1.001 64.246 63.200 0.075 0.000 0.897 189 S HN 2.318 nan 8.310 nan 0.000 0.507 190 G N 2.184 111.065 108.800 0.135 0.000 2.270 190 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.224 190 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.224 190 G C -0.186 174.798 174.900 0.140 0.000 1.079 190 G CA -0.253 44.942 45.100 0.159 0.000 0.807 190 G HN 0.656 nan 8.290 nan 0.000 0.492 191 R N 0.055 120.616 120.500 0.102 0.000 2.421 191 R HA 0.485 4.825 4.340 -0.000 0.000 0.305 191 R C 0.465 176.820 176.300 0.091 0.000 1.039 191 R CA -0.018 56.133 56.100 0.086 0.000 1.003 191 R CB 0.082 30.416 30.300 0.056 0.000 0.959 191 R HN 0.338 nan 8.270 nan 0.000 0.427 192 I N 3.236 123.865 120.570 0.098 0.000 2.412 192 I HA 0.225 4.395 4.170 -0.000 0.000 0.296 192 I C -0.027 176.088 176.117 -0.004 0.000 0.987 192 I CA -0.552 60.799 61.300 0.085 0.000 1.180 192 I CB 2.280 40.384 38.000 0.173 0.000 1.340 192 I HN 0.544 nan 8.210 nan 0.000 0.455 193 T N 5.086 119.592 114.554 -0.079 0.000 2.791 193 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 193 T C -0.790 173.781 174.700 -0.215 0.000 0.999 193 T CA -0.258 61.771 62.100 -0.118 0.000 0.952 193 T CB 0.485 69.294 68.868 -0.097 0.000 0.938 193 T HN 0.553 nan 8.240 nan 0.000 0.444 194 c N 2.339 120.813 118.600 -0.210 0.000 2.614 194 c HA 0.958 5.527 4.570 -0.000 0.000 0.320 194 c C 0.448 174.394 174.090 -0.240 0.000 1.200 194 c CA -0.739 55.423 56.329 -0.278 0.000 1.700 194 c CB 1.577 43.912 42.510 -0.291 0.000 2.275 194 c HN 0.868 nan 8.230 nan 0.000 0.492 195 T N -0.322 114.085 114.554 -0.246 0.000 2.982 195 T HA 0.412 4.762 4.350 -0.000 0.000 0.321 195 T C 0.312 174.896 174.700 -0.192 0.000 1.229 195 T CA -0.101 61.877 62.100 -0.203 0.000 1.044 195 T CB 1.220 69.998 68.868 -0.151 0.000 1.184 195 T HN 0.902 nan 8.240 nan 0.000 0.477 196 S N 3.300 118.896 115.700 -0.173 0.000 2.614 196 S HA 0.111 4.580 4.470 -0.000 0.000 0.230 196 S C 1.539 176.106 174.600 -0.054 0.000 0.952 196 S CA -0.237 57.888 58.200 -0.125 0.000 0.949 196 S CB -0.393 62.729 63.200 -0.131 0.000 0.786 196 S HN 0.804 nan 8.310 nan 0.000 0.478 197 R N 0.803 121.269 120.500 -0.057 0.000 2.316 197 R HA 0.177 4.517 4.340 -0.000 0.000 0.202 197 R C 0.225 176.529 176.300 0.006 0.000 1.029 197 R CA 1.120 57.209 56.100 -0.019 0.000 1.018 197 R CB -0.617 29.662 30.300 -0.035 0.000 0.888 197 R HN 0.360 nan 8.270 nan 0.000 0.471 198 N N -0.130 118.566 118.700 -0.007 0.000 2.234 198 N HA 0.173 4.913 4.740 -0.000 0.000 0.227 198 N C -0.926 174.603 175.510 0.032 0.000 1.151 198 N CA -0.285 52.773 53.050 0.014 0.000 0.865 198 N CB 0.832 39.314 38.487 -0.009 0.000 1.066 198 N HN 0.102 nan 8.380 nan 0.000 0.515 199 R N -0.761 119.763 120.500 0.041 0.000 2.867 199 R HA 0.580 4.920 4.340 -0.000 0.000 0.268 199 R C -1.190 175.188 176.300 0.131 0.000 1.014 199 R CA -0.718 55.415 56.100 0.054 0.000 0.946 199 R CB 1.694 31.988 30.300 -0.010 0.000 1.208 199 R HN -0.015 nan 8.270 nan 0.000 0.477 200 c N 1.559 120.237 118.600 0.131 0.000 2.258 200 c HA 0.334 4.903 4.570 -0.000 0.000 0.321 200 c C -0.264 173.790 174.090 -0.060 0.000 1.168 200 c CA -0.976 55.451 56.329 0.164 0.000 1.531 200 c CB -0.717 41.897 42.510 0.173 0.000 2.095 200 c HN 0.761 nan 8.230 nan 0.000 0.449 201 N N 2.001 120.736 118.700 0.057 0.000 2.521 201 N HA 0.096 4.835 4.740 -0.000 0.000 0.236 201 N C -0.683 174.969 175.510 0.236 0.000 1.067 201 N CA -0.177 52.957 53.050 0.139 0.000 0.939 201 N CB 0.417 38.905 38.487 0.001 0.000 1.201 201 N HN 0.614 nan 8.380 nan 0.000 0.511 202 D N 2.470 122.815 120.400 -0.090 0.000 2.374 202 D HA -0.043 4.597 4.640 -0.000 0.000 0.240 202 D C 1.260 177.550 176.300 -0.017 0.000 1.229 202 D CA -0.148 53.704 54.000 -0.245 0.000 0.895 202 D CB 0.732 41.276 40.800 -0.426 0.000 1.046 202 D HN 0.503 nan 8.370 nan 0.000 0.498 203 Q N 2.459 122.436 119.800 0.295 0.000 2.436 203 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 203 Q C 0.294 176.296 176.000 0.004 0.000 0.965 203 Q CA 0.601 56.549 55.803 0.243 0.000 0.910 203 Q CB 0.193 29.182 28.738 0.419 0.000 0.980 203 Q HN 0.357 nan 8.270 nan 0.000 0.491 204 D N 2.435 122.868 120.400 0.055 0.000 2.098 204 D HA -0.142 4.497 4.640 -0.000 0.000 0.207 204 D C 1.954 178.182 176.300 -0.120 0.000 0.979 204 D CA 3.101 57.113 54.000 0.020 0.000 0.878 204 D CB -0.648 40.231 40.800 0.132 0.000 1.028 204 D HN 0.525 nan 8.370 nan 0.000 0.452 205 T N -1.443 113.036 114.554 -0.125 0.000 2.897 205 T HA -0.147 4.202 4.350 -0.000 0.000 0.271 205 T C 0.895 175.318 174.700 -0.463 0.000 1.084 205 T CA 0.882 62.861 62.100 -0.200 0.000 1.123 205 T CB -0.181 68.625 68.868 -0.105 0.000 0.865 205 T HN 0.240 nan 8.240 nan 0.000 0.496 206 R N 0.781 120.792 120.500 -0.816 0.000 3.423 206 R HA -0.107 4.233 4.340 -0.000 0.000 0.271 206 R C -0.869 174.691 176.300 -1.232 0.000 1.093 206 R CA 0.696 55.743 56.100 -1.755 0.000 0.730 206 R CB -2.604 26.876 30.300 -1.366 0.000 1.190 206 R HN 0.465 nan 8.270 nan 0.000 0.437 207 T N -0.586 113.483 114.554 -0.807 0.000 2.861 207 T HA 0.338 4.688 4.350 -0.000 0.000 0.287 207 T C -0.518 173.868 174.700 -0.523 0.000 1.003 207 T CA -0.451 61.313 62.100 -0.560 0.000 0.977 207 T CB 2.134 70.567 68.868 -0.725 0.000 0.996 207 T HN 0.121 nan 8.240 nan 0.000 0.448 208 S N 2.309 117.771 115.700 -0.396 0.000 2.457 208 S HA 0.642 5.111 4.470 -0.000 0.000 0.289 208 S C -1.360 172.817 174.600 -0.705 0.000 1.163 208 S CA -0.500 57.473 58.200 -0.378 0.000 1.078 208 S CB 0.033 63.151 63.200 -0.137 0.000 0.987 208 S HN 0.489 nan 8.310 nan 0.000 0.482 209 Y N 2.679 122.810 120.300 -0.281 0.000 2.509 209 Y HA 0.558 5.107 4.550 -0.002 0.000 0.341 209 Y C 0.805 176.631 175.900 -0.123 0.000 1.038 209 Y CA -1.070 56.862 58.100 -0.280 0.000 1.089 209 Y CB 1.220 39.345 38.460 -0.559 0.000 1.241 209 Y HN 0.510 nan 8.280 nan 0.000 0.468 210 R N 1.529 122.094 120.500 0.109 0.000 2.573 210 R HA 0.529 4.869 4.340 -0.000 0.000 0.272 210 R C -0.608 175.767 176.300 0.125 0.000 1.009 210 R CA -1.020 55.132 56.100 0.085 0.000 1.059 210 R CB 1.143 31.479 30.300 0.059 0.000 1.112 210 R HN 0.601 nan 8.270 nan 0.000 0.517 211 I N 1.372 122.005 120.570 0.105 0.000 2.880 211 I HA -0.203 3.967 4.170 -0.000 0.000 0.296 211 I C 1.500 177.683 176.117 0.110 0.000 1.220 211 I CA 1.728 63.098 61.300 0.116 0.000 1.435 211 I CB 0.198 38.248 38.000 0.084 0.000 1.339 211 I HN 1.045 nan 8.210 nan 0.000 0.583 212 G N 3.792 112.663 108.800 0.119 0.000 2.320 212 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 212 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 212 G C 0.108 175.080 174.900 0.121 0.000 1.033 212 G CA -0.041 45.119 45.100 0.100 0.000 0.620 212 G HN 0.619 nan 8.290 nan 0.000 0.517 213 D N 1.497 121.994 120.400 0.162 0.000 2.400 213 D HA 0.501 5.140 4.640 -0.000 0.000 0.238 213 D C 1.014 177.448 176.300 0.224 0.000 1.157 213 D CA 1.387 55.498 54.000 0.185 0.000 0.889 213 D CB 1.089 42.028 40.800 0.231 0.000 1.199 213 D HN 0.682 nan 8.370 nan 0.000 0.436 214 T N -1.635 113.028 114.554 0.181 0.000 2.906 214 T HA 0.764 5.114 4.350 -0.000 0.000 0.295 214 T C -1.077 173.722 174.700 0.164 0.000 1.061 214 T CA -1.013 61.143 62.100 0.093 0.000 1.000 214 T CB 1.244 70.095 68.868 -0.028 0.000 1.103 214 T HN 0.639 nan 8.240 nan 0.000 0.486 215 W N 0.315 121.438 121.300 -0.296 0.000 2.961 215 W HA 0.809 5.468 4.660 -0.003 0.000 0.368 215 W C -1.397 175.029 176.519 -0.155 0.000 1.213 215 W CA -1.036 56.156 57.345 -0.254 0.000 1.173 215 W CB 0.607 29.795 29.460 -0.452 0.000 1.487 215 W HN 0.743 nan 8.180 nan 0.000 0.585 227 c N 1.971 120.233 118.600 -0.564 0.000 2.341 227 c HA 0.800 5.370 4.570 -0.000 0.000 0.338 227 c C -0.065 173.550 174.090 -0.791 0.000 1.257 227 c CA -0.480 55.366 56.329 -0.804 0.000 1.883 227 c CB 0.160 41.749 42.510 -1.535 0.000 2.334 227 c HN 0.464 nan 8.230 nan 0.000 0.524 228 I N 2.148 122.469 120.570 -0.415 0.000 2.509 228 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 228 I C -0.225 175.961 176.117 0.115 0.000 1.020 228 I CA -0.124 61.090 61.300 -0.142 0.000 1.088 228 I CB 1.164 39.139 38.000 -0.043 0.000 1.267 228 I HN 0.870 nan 8.210 nan 0.000 0.430 229 c N 6.217 125.031 118.600 0.357 0.000 2.373 229 c HA 0.492 5.061 4.570 -0.000 0.000 0.354 229 c C 1.566 175.821 174.090 0.275 0.000 1.249 229 c CA 0.482 57.089 56.329 0.464 0.000 1.784 229 c CB -0.868 41.903 42.510 0.433 0.000 2.408 229 c HN 0.956 nan 8.230 nan 0.000 0.542 230 T N 2.206 116.915 114.554 0.259 0.000 2.990 230 T HA 0.364 4.714 4.350 -0.000 0.000 0.249 230 T C 1.496 176.276 174.700 0.133 0.000 1.039 230 T CA 1.252 63.445 62.100 0.155 0.000 1.036 230 T CB -0.037 68.898 68.868 0.112 0.000 0.994 230 T HN 1.863 nan 8.240 nan 0.000 0.489 231 G N 2.763 111.665 108.800 0.169 0.000 5.452 231 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.310 231 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.310 231 G C 0.565 175.513 174.900 0.080 0.000 1.392 231 G CA 0.436 45.611 45.100 0.125 0.000 0.942 231 G HN 0.805 nan 8.290 nan 0.000 0.776 232 N N 0.789 119.521 118.700 0.055 0.000 2.714 232 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 232 N C 1.690 177.210 175.510 0.017 0.000 1.117 232 N CA 2.725 55.793 53.050 0.030 0.000 0.719 232 N CB -1.548 36.953 38.487 0.023 0.000 1.081 232 N HN 2.512 nan 8.380 nan 0.000 0.557 233 G N -0.737 108.074 108.800 0.018 0.000 2.168 233 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 233 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 233 G C 0.789 175.689 174.900 -0.000 0.000 0.997 233 G CA 0.885 45.986 45.100 0.003 0.000 0.708 233 G HN 0.598 nan 8.290 nan 0.000 0.520 234 R N -0.980 119.528 120.500 0.013 0.000 2.539 234 R HA 0.382 4.722 4.340 -0.000 0.000 0.342 234 R C 1.471 177.789 176.300 0.031 0.000 0.941 234 R CA 0.334 56.437 56.100 0.006 0.000 1.146 234 R CB 0.787 31.082 30.300 -0.009 0.000 1.541 234 R HN 1.297 nan 8.270 nan 0.000 0.525 235 G N 2.692 111.536 108.800 0.074 0.000 2.256 235 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.272 235 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.272 235 G C -0.314 174.734 174.900 0.246 0.000 1.076 235 G CA 0.588 45.782 45.100 0.157 0.000 0.882 235 G HN 0.409 nan 8.290 nan 0.000 0.497 236 E N -0.574 119.743 120.200 0.195 0.000 2.179 236 E HA 0.708 5.058 4.350 -0.000 0.000 0.275 236 E C 0.221 177.009 176.600 0.314 0.000 0.945 236 E CA -1.358 55.102 56.400 0.101 0.000 0.792 236 E CB 1.029 30.733 29.700 0.007 0.000 1.125 236 E HN 0.647 nan 8.360 nan 0.000 0.397 237 W N 2.369 123.755 121.300 0.144 0.000 3.029 237 W HA 0.624 5.284 4.660 -0.001 0.000 0.339 237 W C -1.493 175.056 176.519 0.050 0.000 1.198 237 W CA -0.990 56.449 57.345 0.157 0.000 1.148 237 W CB 0.797 30.490 29.460 0.388 0.000 1.451 237 W HN 0.273 nan 8.180 nan 0.000 0.564 238 K N 1.056 121.568 120.400 0.187 0.000 2.295 238 K HA 0.832 5.151 4.320 -0.000 0.000 0.239 238 K C -1.222 175.370 176.600 -0.013 0.000 0.991 238 K CA -0.523 55.779 56.287 0.024 0.000 0.845 238 K CB 1.970 34.462 32.500 -0.014 0.000 1.197 238 K HN 0.612 nan 8.250 nan 0.000 0.441 239 c N 0.188 118.760 118.600 -0.048 0.000 3.291 239 c HA 0.545 5.115 4.570 -0.000 0.000 0.316 239 c C -0.848 173.194 174.090 -0.080 0.000 1.391 239 c CA -0.773 55.496 56.329 -0.099 0.000 1.394 239 c CB 1.892 44.372 42.510 -0.050 0.000 1.744 239 c HN 0.876 nan 8.230 nan 0.000 0.461 240 E N 0.000 120.145 120.200 -0.092 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 240 E CB 0.000 29.661 29.700 -0.066 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440