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 4cha_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 0.004 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 1.015 119.718 118.700 0.005 0.000 2.268 150 N HA 0.092 4.832 4.740 -0.001 0.000 0.204 150 N C 0.176 175.689 175.510 0.004 0.000 1.124 150 N CA 0.915 53.968 53.050 0.005 0.000 0.838 150 N CB 0.676 39.167 38.487 0.007 0.000 0.994 150 N HN 0.860 nan 8.380 nan 0.000 0.489 151 T N 0.346 114.902 114.554 0.003 0.000 2.749 151 T HA 0.390 4.740 4.350 -0.001 0.000 0.295 151 T C -2.180 172.521 174.700 0.001 0.000 0.936 151 T CA -1.356 60.746 62.100 0.003 0.000 1.060 151 T CB 1.438 70.308 68.868 0.002 0.000 0.904 151 T HN -0.024 nan 8.240 nan 0.000 0.500 152 P HA 0.410 nan 4.420 nan 0.000 0.279 152 P C -0.320 176.979 177.300 -0.002 0.000 1.239 152 P CA -0.418 62.682 63.100 -0.001 0.000 0.789 152 P CB 1.160 32.859 31.700 -0.002 0.000 0.933 153 D N 0.895 121.293 120.400 -0.003 0.000 2.271 153 D HA 0.031 4.671 4.640 -0.001 0.000 0.206 153 D C 0.637 176.934 176.300 -0.006 0.000 0.967 153 D CA 0.818 54.816 54.000 -0.004 0.000 0.867 153 D CB 0.253 41.051 40.800 -0.003 0.000 0.960 153 D HN 0.353 nan 8.370 nan 0.000 0.509 154 R N 0.635 121.131 120.500 -0.007 0.000 2.428 154 R HA 0.354 4.694 4.340 -0.001 0.000 0.294 154 R C -0.320 175.973 176.300 -0.012 0.000 1.000 154 R CA -1.009 55.085 56.100 -0.010 0.000 0.960 154 R CB 1.591 31.886 30.300 -0.010 0.000 1.076 154 R HN -0.031 nan 8.270 nan 0.000 0.475 155 L N 2.661 123.874 121.223 -0.017 0.000 2.525 155 L HA -0.050 4.289 4.340 -0.001 0.000 0.278 155 L C -0.374 176.482 176.870 -0.023 0.000 1.218 155 L CA 1.092 55.919 54.840 -0.021 0.000 0.878 155 L CB 0.424 42.465 42.059 -0.029 0.000 1.127 155 L HN 0.459 nan 8.230 nan 0.000 0.492 156 Q N 4.401 124.188 119.800 -0.022 0.000 2.297 156 Q HA 0.486 4.825 4.340 -0.001 0.000 0.268 156 Q C -1.182 174.801 176.000 -0.029 0.000 1.045 156 Q CA -0.649 55.142 55.803 -0.020 0.000 0.861 156 Q CB 2.135 30.867 28.738 -0.010 0.000 1.344 156 Q HN 0.761 nan 8.270 nan 0.000 0.452 157 Q N -0.890 118.892 119.800 -0.030 0.000 2.456 157 Q HA 0.906 5.245 4.340 -0.001 0.000 0.283 157 Q C -1.721 174.266 176.000 -0.023 0.000 1.084 157 Q CA -1.189 54.590 55.803 -0.040 0.000 0.801 157 Q CB 2.351 31.049 28.738 -0.067 0.000 1.434 157 Q HN 0.562 nan 8.270 nan 0.000 0.419 158 A N 1.014 123.823 122.820 -0.020 0.000 2.547 158 A HA 0.655 4.975 4.320 -0.001 0.000 0.297 158 A C -1.185 176.399 177.584 -0.001 0.000 1.056 158 A CA -0.689 51.346 52.037 -0.003 0.000 0.688 158 A CB 2.249 21.255 19.000 0.010 0.000 1.282 158 A HN 0.574 nan 8.150 nan 0.000 0.400 159 S N 0.950 116.656 115.700 0.010 0.000 2.525 159 S HA 0.793 5.262 4.470 -0.001 0.000 0.278 159 S C -0.335 174.274 174.600 0.015 0.000 1.234 159 S CA -0.367 57.846 58.200 0.021 0.000 1.058 159 S CB 0.530 63.750 63.200 0.033 0.000 0.983 159 S HN 1.278 nan 8.310 nan 0.000 0.495 160 L N 0.955 122.183 121.223 0.009 0.000 2.653 160 L HA 0.765 5.104 4.340 -0.001 0.000 0.257 160 L C -3.068 173.795 176.870 -0.011 0.000 0.969 160 L CA -1.922 52.918 54.840 0.000 0.000 0.869 160 L CB 1.640 43.700 42.059 0.001 0.000 1.439 160 L HN 0.360 nan 8.230 nan 0.000 0.414 161 P HA 0.466 nan 4.420 nan 0.000 0.286 161 P C -0.846 176.439 177.300 -0.025 0.000 1.261 161 P CA -0.489 62.604 63.100 -0.012 0.000 0.821 161 P CB 1.592 33.293 31.700 0.001 0.000 1.013 162 L N 1.582 122.787 121.223 -0.030 0.000 2.436 162 L HA 0.295 4.634 4.340 -0.001 0.000 0.265 162 L C 0.353 177.221 176.870 -0.003 0.000 1.168 162 L CA -0.681 54.138 54.840 -0.035 0.000 0.815 162 L CB 0.031 42.064 42.059 -0.043 0.000 1.109 162 L HN 0.223 nan 8.230 nan 0.000 0.462 163 L N 0.765 121.995 121.223 0.011 0.000 2.319 163 L HA 0.429 4.768 4.340 -0.001 0.000 0.267 163 L C 0.183 177.081 176.870 0.046 0.000 1.011 163 L CA 0.006 54.870 54.840 0.039 0.000 0.818 163 L CB 1.906 44.002 42.059 0.061 0.000 1.316 163 L HN 0.470 nan 8.230 nan 0.000 0.432 164 S N -0.011 115.724 115.700 0.057 0.000 2.584 164 S HA 0.212 4.681 4.470 -0.001 0.000 0.273 164 S C 1.141 175.786 174.600 0.074 0.000 1.311 164 S CA -0.392 57.840 58.200 0.054 0.000 1.034 164 S CB 0.466 63.695 63.200 0.047 0.000 0.939 164 S HN 0.672 nan 8.310 nan 0.000 0.513 165 N N 1.101 119.842 118.700 0.068 0.000 2.149 165 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 165 N C 1.531 177.101 175.510 0.101 0.000 1.019 165 N CA 1.501 54.602 53.050 0.086 0.000 0.857 165 N CB -0.132 38.397 38.487 0.071 0.000 0.997 165 N HN 0.495 nan 8.380 nan 0.000 0.426 166 T N 1.041 115.643 114.554 0.079 0.000 2.622 166 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 166 T C 1.431 176.183 174.700 0.087 0.000 1.047 166 T CA 1.668 63.811 62.100 0.072 0.000 1.159 166 T CB -0.489 68.408 68.868 0.049 0.000 0.863 166 T HN 0.376 nan 8.240 nan 0.000 0.422 167 N N 0.216 118.975 118.700 0.098 0.000 2.223 167 N HA -0.062 4.678 4.740 -0.001 0.000 0.185 167 N C 1.999 177.651 175.510 0.237 0.000 1.016 167 N CA 0.894 54.020 53.050 0.127 0.000 0.863 167 N CB -0.566 38.006 38.487 0.141 0.000 0.983 167 N HN 0.359 nan 8.380 nan 0.000 0.429 168 c N 1.331 120.072 118.600 0.234 0.000 2.435 168 c HA 0.041 4.611 4.570 -0.001 0.000 0.279 168 c C 2.190 176.500 174.090 0.366 0.000 1.321 168 c CA 0.679 57.205 56.329 0.329 0.000 1.752 168 c CB -0.802 41.851 42.510 0.239 0.000 1.959 168 c HN 0.368 nan 8.230 nan 0.000 0.500 169 K N 0.313 120.858 120.400 0.241 0.000 2.211 169 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 169 K C 2.116 178.795 176.600 0.133 0.000 1.050 169 K CA 1.074 57.482 56.287 0.201 0.000 0.945 169 K CB -0.070 32.511 32.500 0.135 0.000 0.732 169 K HN 0.547 nan 8.250 nan 0.000 0.451 170 K N -0.338 120.102 120.400 0.066 0.000 2.103 170 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 170 K C 1.735 178.206 176.600 -0.215 0.000 1.048 170 K CA 1.621 57.835 56.287 -0.121 0.000 0.930 170 K CB -0.063 32.271 32.500 -0.277 0.000 0.716 170 K HN 0.219 nan 8.250 nan 0.000 0.444 171 Y N -1.698 118.556 120.300 -0.077 0.000 2.205 171 Y HA -0.077 4.473 4.550 0.000 0.000 0.292 171 Y C 1.930 177.664 175.900 -0.277 0.000 1.119 171 Y CA 0.686 58.628 58.100 -0.264 0.000 1.117 171 Y CB -0.317 37.870 38.460 -0.455 0.000 1.037 171 Y HN 0.072 nan 8.280 nan 0.000 0.510 172 W N 0.022 121.486 121.300 0.273 0.000 2.942 172 W HA 0.340 5.000 4.660 0.000 0.000 0.263 172 W C 1.636 178.260 176.519 0.175 0.000 1.296 172 W CA 0.640 58.127 57.345 0.237 0.000 1.504 172 W CB -0.132 29.507 29.460 0.299 0.000 1.096 172 W HN 0.297 nan 8.180 nan 0.000 0.639 173 G N 1.147 110.141 108.800 0.324 0.000 2.583 173 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.292 173 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.292 173 G C 0.859 175.884 174.900 0.209 0.000 1.203 173 G CA 1.163 46.388 45.100 0.208 0.000 0.987 173 G HN 0.077 nan 8.290 nan 0.000 0.554 174 T N 1.209 115.856 114.554 0.156 0.000 2.869 174 T HA -0.076 4.273 4.350 -0.001 0.000 0.270 174 T C 2.192 176.967 174.700 0.125 0.000 1.082 174 T CA 2.039 64.209 62.100 0.116 0.000 1.123 174 T CB -0.213 68.702 68.868 0.079 0.000 0.856 174 T HN 0.567 nan 8.240 nan 0.000 0.499 175 K N 0.273 120.780 120.400 0.179 0.000 2.283 175 K HA 0.042 4.361 4.320 -0.001 0.000 0.202 175 K C 0.293 177.033 176.600 0.233 0.000 1.048 175 K CA 0.475 56.856 56.287 0.158 0.000 0.948 175 K CB 0.082 32.690 32.500 0.180 0.000 0.742 175 K HN 0.281 nan 8.250 nan 0.000 0.458 176 I N 2.698 123.418 120.570 0.250 0.000 2.379 176 I HA 0.078 4.247 4.170 -0.001 0.000 0.290 176 I C 0.165 176.362 176.117 0.132 0.000 1.063 176 I CA -0.168 61.253 61.300 0.203 0.000 1.351 176 I CB 0.560 38.675 38.000 0.191 0.000 1.410 176 I HN -0.131 nan 8.210 nan 0.000 0.505 177 K N 4.138 124.608 120.400 0.116 0.000 2.210 177 K HA 0.310 4.630 4.320 -0.001 0.000 0.236 177 K C 0.719 177.355 176.600 0.060 0.000 1.016 177 K CA -0.607 55.725 56.287 0.075 0.000 0.913 177 K CB 0.570 33.108 32.500 0.063 0.000 1.141 177 K HN 0.287 nan 8.250 nan 0.000 0.462 178 D N 0.340 120.767 120.400 0.045 0.000 2.149 178 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 178 D C 0.479 176.799 176.300 0.034 0.000 0.990 178 D CA 1.592 55.614 54.000 0.036 0.000 0.839 178 D CB 0.005 40.822 40.800 0.028 0.000 0.948 178 D HN 0.544 nan 8.370 nan 0.000 0.460 179 A N -0.184 122.654 122.820 0.031 0.000 2.503 179 A HA 0.300 4.620 4.320 -0.001 0.000 0.263 179 A C 0.159 177.763 177.584 0.033 0.000 1.360 179 A CA 0.029 52.082 52.037 0.028 0.000 0.969 179 A CB -0.565 18.443 19.000 0.013 0.000 1.000 179 A HN 0.109 nan 8.150 nan 0.000 0.530 180 M N -0.494 119.127 119.600 0.035 0.000 2.591 180 M HA 0.622 5.102 4.480 -0.001 0.000 0.306 180 M C -0.936 175.374 176.300 0.018 0.000 1.190 180 M CA -0.384 54.926 55.300 0.018 0.000 0.889 180 M CB 2.582 35.191 32.600 0.014 0.000 1.728 180 M HN 0.222 nan 8.290 nan 0.000 0.458 181 I N 0.964 121.543 120.570 0.015 0.000 2.607 181 I HA 0.526 4.695 4.170 -0.001 0.000 0.290 181 I C -1.478 174.681 176.117 0.070 0.000 1.129 181 I CA -0.416 60.904 61.300 0.033 0.000 1.042 181 I CB 1.410 39.423 38.000 0.022 0.000 1.242 181 I HN 0.788 nan 8.210 nan 0.000 0.421 182 c N 5.794 124.428 118.600 0.057 0.000 2.397 182 c HA 1.002 5.572 4.570 -0.001 0.000 0.343 182 c C 0.251 174.388 174.090 0.079 0.000 1.188 182 c CA -0.302 56.086 56.329 0.098 0.000 1.992 182 c CB 0.848 43.398 42.510 0.066 0.000 2.358 182 c HN 0.842 nan 8.230 nan 0.000 0.518 183 A N 1.130 124.042 122.820 0.152 0.000 2.572 183 A HA 0.942 5.262 4.320 -0.001 0.000 0.295 183 A C 0.008 177.645 177.584 0.089 0.000 1.072 183 A CA 0.451 52.517 52.037 0.050 0.000 0.691 183 A CB 0.947 19.848 19.000 -0.165 0.000 1.291 183 A HN 2.527 nan 8.150 nan 0.000 0.404 184 G N 0.147 108.960 108.800 0.022 0.000 2.578 184 G HA2 0.440 4.400 3.960 -0.001 0.000 0.232 184 G HA3 0.440 4.400 3.960 -0.001 0.000 0.232 184 G C 0.925 175.806 174.900 -0.031 0.000 1.176 184 G CA 1.769 46.876 45.100 0.011 0.000 0.968 184 G HN 2.669 nan 8.290 nan 0.000 0.583 185 A N -1.911 120.874 122.820 -0.058 0.000 2.847 185 A HA 0.068 4.388 4.320 -0.001 0.000 0.263 185 A C 1.818 179.386 177.584 -0.027 0.000 1.391 185 A CA 2.842 54.820 52.037 -0.099 0.000 0.866 185 A CB -2.162 16.684 19.000 -0.256 0.000 1.057 185 A HN 2.664 nan 8.150 nan 0.000 0.673 186 S N -2.074 113.622 115.700 -0.008 0.000 2.593 186 S HA 0.502 4.972 4.470 -0.001 0.000 0.236 186 S C 1.600 176.205 174.600 0.010 0.000 0.991 186 S CA 1.022 59.227 58.200 0.007 0.000 0.963 186 S CB 0.334 63.539 63.200 0.009 0.000 0.865 186 S HN 2.450 nan 8.310 nan 0.000 0.488 187 G N 0.267 109.071 108.800 0.008 0.000 2.154 187 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.186 187 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.186 187 G C -0.090 174.817 174.900 0.011 0.000 1.000 187 G CA -0.067 45.039 45.100 0.010 0.000 0.664 187 G HN 1.617 nan 8.290 nan 0.000 0.513 188 V N -3.273 116.649 119.914 0.013 0.000 3.159 188 V HA 0.984 5.104 4.120 -0.001 0.000 0.308 188 V C -0.342 175.766 176.094 0.023 0.000 1.190 188 V CA -0.311 62.000 62.300 0.018 0.000 1.037 188 V CB 1.891 33.727 31.823 0.021 0.000 1.060 188 V HN 1.365 nan 8.190 nan 0.000 0.437 189 S N 0.648 116.365 115.700 0.029 0.000 2.543 189 S HA 0.638 5.108 4.470 -0.001 0.000 0.273 189 S C -0.549 174.070 174.600 0.032 0.000 1.152 189 S CA -0.303 57.917 58.200 0.032 0.000 0.910 189 S CB 1.938 65.153 63.200 0.026 0.000 1.105 189 S HN 1.233 nan 8.310 nan 0.000 0.465 190 S N 2.235 117.953 115.700 0.030 0.000 2.580 190 S HA 0.584 5.054 4.470 -0.001 0.000 0.274 190 S C -0.118 174.482 174.600 -0.000 0.000 1.329 190 S CA -0.419 57.789 58.200 0.014 0.000 1.036 190 S CB 0.918 64.108 63.200 -0.016 0.000 0.919 190 S HN 0.796 nan 8.310 nan 0.000 0.515 191 c N 2.308 120.910 118.600 0.003 0.000 3.213 191 c HA 0.550 5.120 4.570 -0.001 0.000 0.319 191 c C -0.180 173.913 174.090 0.006 0.000 1.386 191 c CA -1.069 55.266 56.329 0.009 0.000 1.494 191 c CB 1.036 43.555 42.510 0.015 0.000 1.905 191 c HN 0.939 nan 8.230 nan 0.000 0.456 192 M N 2.385 121.991 119.600 0.011 0.000 2.394 192 M HA 0.231 4.710 4.480 -0.001 0.000 0.394 192 M C 1.252 177.555 176.300 0.006 0.000 1.611 192 M CA 2.338 57.643 55.300 0.009 0.000 0.941 192 M CB -0.144 32.463 32.600 0.012 0.000 2.094 192 M HN 1.096 nan 8.290 nan 0.000 0.485 193 G N 2.044 110.846 108.800 0.004 0.000 2.231 193 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.206 193 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.206 193 G C 0.492 175.393 174.900 0.003 0.000 0.996 193 G CA 0.013 45.115 45.100 0.003 0.000 0.645 193 G HN 0.661 nan 8.290 nan 0.000 0.498 194 D N 0.997 121.398 120.400 0.001 0.000 2.289 194 D HA 0.175 4.815 4.640 -0.001 0.000 0.207 194 D C 1.439 177.741 176.300 0.003 0.000 0.966 194 D CA 0.739 54.742 54.000 0.005 0.000 0.868 194 D CB 0.031 40.835 40.800 0.006 0.000 0.943 194 D HN 0.319 nan 8.370 nan 0.000 0.514 195 S N -0.471 115.225 115.700 -0.006 0.000 2.715 195 S HA 0.190 4.659 4.470 -0.001 0.000 0.318 195 S C 1.548 176.154 174.600 0.009 0.000 1.242 195 S CA 1.009 59.205 58.200 -0.006 0.000 1.044 195 S CB 0.494 63.693 63.200 -0.002 0.000 0.760 195 S HN 0.509 nan 8.310 nan 0.000 0.501 196 G N 2.551 111.361 108.800 0.017 0.000 2.253 196 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.251 196 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.251 196 G C 0.450 175.375 174.900 0.040 0.000 0.998 196 G CA 0.112 45.230 45.100 0.031 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.524 197 G N 0.762 109.587 108.800 0.041 0.000 2.616 197 G HA2 0.622 4.581 3.960 -0.001 0.000 0.268 197 G HA3 0.622 4.581 3.960 -0.001 0.000 0.268 197 G C -1.788 173.152 174.900 0.066 0.000 1.213 197 G CA -0.213 44.913 45.100 0.042 0.000 0.926 197 G HN 0.373 nan 8.290 nan 0.000 0.523 198 P HA 0.362 nan 4.420 nan 0.000 0.282 198 P C -1.099 176.219 177.300 0.030 0.000 1.259 198 P CA -0.636 62.489 63.100 0.041 0.000 0.826 198 P CB 1.893 33.596 31.700 0.006 0.000 1.064 199 L N 2.959 124.176 121.223 -0.010 0.000 2.372 199 L HA 0.453 4.792 4.340 -0.001 0.000 0.273 199 L C -0.800 176.045 176.870 -0.043 0.000 0.989 199 L CA -0.768 53.996 54.840 -0.126 0.000 0.841 199 L CB 1.169 42.977 42.059 -0.418 0.000 1.225 199 L HN 0.230 nan 8.230 nan 0.000 0.414 200 V N 1.418 121.341 119.914 0.015 0.000 2.769 200 V HA 0.814 4.933 4.120 -0.001 0.000 0.312 200 V C -0.469 175.792 176.094 0.279 0.000 1.061 200 V CA -0.670 61.724 62.300 0.157 0.000 0.931 200 V CB 1.424 33.368 31.823 0.203 0.000 1.010 200 V HN 0.820 nan 8.190 nan 0.000 0.433 201 C N 2.705 122.154 119.300 0.249 0.000 2.626 201 C HA 0.619 5.079 4.460 -0.001 0.000 0.310 201 C C 0.007 174.944 174.990 -0.089 0.000 1.191 201 C CA -0.869 58.212 59.018 0.104 0.000 1.517 201 C CB 1.491 29.234 27.740 0.006 0.000 2.102 201 C HN 1.047 nan 8.230 nan 0.000 0.479 202 K N 2.024 122.163 120.400 -0.435 0.000 2.249 202 K HA 0.399 4.718 4.320 -0.001 0.000 0.280 202 K C -0.362 176.030 176.600 -0.346 0.000 1.033 202 K CA 0.011 55.873 56.287 -0.709 0.000 0.946 202 K CB 0.546 32.414 32.500 -1.054 0.000 1.005 202 K HN 0.569 nan 8.250 nan 0.000 0.469 203 K N 3.346 123.577 120.400 -0.281 0.000 2.581 203 K HA 0.115 4.435 4.320 -0.001 0.000 0.249 203 K C -1.178 175.335 176.600 -0.145 0.000 0.966 203 K CA -0.522 55.667 56.287 -0.164 0.000 0.811 203 K CB 1.049 33.489 32.500 -0.100 0.000 1.223 203 K HN 0.658 nan 8.250 nan 0.000 0.438 204 N N 2.139 120.766 118.700 -0.122 0.000 2.727 204 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 204 N C 0.567 176.013 175.510 -0.107 0.000 1.048 204 N CA 1.739 54.733 53.050 -0.094 0.000 0.714 204 N CB -1.170 37.279 38.487 -0.064 0.000 0.959 204 N HN 1.078 nan 8.380 nan 0.000 0.544 205 G N -2.830 105.878 108.800 -0.154 0.000 2.184 205 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.264 205 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.264 205 G C 0.219 174.997 174.900 -0.203 0.000 0.975 205 G CA 0.852 45.853 45.100 -0.166 0.000 0.642 205 G HN 1.268 nan 8.290 nan 0.000 0.536 206 A N -0.942 121.754 122.820 -0.206 0.000 2.380 206 A HA 0.704 5.024 4.320 -0.001 0.000 0.315 206 A C -0.486 176.963 177.584 -0.225 0.000 1.101 206 A CA -0.726 51.220 52.037 -0.151 0.000 0.771 206 A CB 0.862 19.842 19.000 -0.032 0.000 1.287 206 A HN 0.622 nan 8.150 nan 0.000 0.436 207 W N 1.276 122.569 121.300 -0.011 0.000 2.311 207 W HA 0.474 5.130 4.660 -0.007 0.000 0.310 207 W C 0.005 176.516 176.519 -0.013 0.000 1.274 207 W CA 0.477 57.813 57.345 -0.014 0.000 1.215 207 W CB 1.321 30.773 29.460 -0.013 0.000 1.227 207 W HN 0.562 nan 8.180 nan 0.000 0.523 208 T N 4.417 119.083 114.554 0.188 0.000 2.829 208 T HA 0.295 4.645 4.350 -0.001 0.000 0.280 208 T C -0.851 173.914 174.700 0.109 0.000 0.999 208 T CA -0.843 61.321 62.100 0.107 0.000 0.983 208 T CB 1.265 70.155 68.868 0.037 0.000 0.968 208 T HN 0.196 nan 8.240 nan 0.000 0.446 209 L N 4.849 126.120 121.223 0.080 0.000 2.515 209 L HA 0.231 4.571 4.340 -0.001 0.000 0.281 209 L C 0.792 177.686 176.870 0.040 0.000 1.131 209 L CA 0.490 55.366 54.840 0.060 0.000 0.905 209 L CB -0.026 42.066 42.059 0.055 0.000 1.246 209 L HN 0.600 nan 8.230 nan 0.000 0.463 210 V N 4.182 124.108 119.914 0.020 0.000 2.949 210 V HA 0.408 4.528 4.120 -0.001 0.000 0.245 210 V C 1.090 177.178 176.094 -0.011 0.000 1.086 210 V CA 0.821 63.119 62.300 -0.003 0.000 1.097 210 V CB -0.065 31.744 31.823 -0.025 0.000 0.762 210 V HN 0.838 nan 8.190 nan 0.000 0.470 211 G N -0.623 108.163 108.800 -0.023 0.000 2.690 211 G HA2 0.712 4.672 3.960 -0.001 0.000 0.291 211 G HA3 0.712 4.672 3.960 -0.001 0.000 0.291 211 G C -1.705 173.255 174.900 0.099 0.000 1.403 211 G CA -0.586 44.527 45.100 0.023 0.000 0.864 211 G HN 0.041 nan 8.290 nan 0.000 0.480 212 I N 0.726 121.403 120.570 0.178 0.000 2.436 212 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 212 I C 0.125 176.361 176.117 0.199 0.000 1.010 212 I CA -1.004 60.392 61.300 0.159 0.000 1.098 212 I CB 2.301 40.359 38.000 0.096 0.000 1.266 212 I HN 0.163 nan 8.210 nan 0.000 0.434 213 V N 5.257 125.273 119.914 0.170 0.000 2.506 213 V HA -0.072 4.048 4.120 -0.001 0.000 0.296 213 V C 0.960 176.978 176.094 -0.128 0.000 1.004 213 V CA 0.793 63.054 62.300 -0.065 0.000 1.150 213 V CB 0.546 32.351 31.823 -0.029 0.000 0.911 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.307 120.838 115.700 -0.282 0.000 2.694 214 S HA 0.317 4.786 4.470 -0.001 0.000 0.225 214 S C 0.082 174.669 174.600 -0.022 0.000 1.012 214 S CA 0.099 58.226 58.200 -0.122 0.000 0.896 214 S CB 0.455 63.579 63.200 -0.128 0.000 0.838 214 S HN 0.889 nan 8.310 nan 0.000 0.604 215 W N -0.812 120.300 121.300 -0.313 0.000 2.937 215 W HA 0.597 5.256 4.660 -0.001 0.000 0.360 215 W C -0.308 176.003 176.519 -0.346 0.000 1.215 215 W CA -0.479 56.689 57.345 -0.295 0.000 1.183 215 W CB 0.202 29.485 29.460 -0.295 0.000 1.458 215 W HN 0.466 nan 8.180 nan 0.000 0.574 216 G N 0.231 109.062 108.800 0.051 0.000 2.364 216 G HA2 0.343 4.303 3.960 -0.001 0.000 0.286 216 G HA3 0.343 4.303 3.960 -0.001 0.000 0.286 216 G C -1.134 173.988 174.900 0.369 0.000 1.241 216 G CA -0.225 44.883 45.100 0.014 0.000 0.887 216 G HN 0.809 nan 8.290 nan 0.000 0.484 217 S N -0.109 115.855 115.700 0.440 0.000 2.558 217 S HA 0.230 4.700 4.470 -0.001 0.000 0.293 217 S C 1.795 176.544 174.600 0.248 0.000 1.292 217 S CA 0.831 59.265 58.200 0.391 0.000 1.063 217 S CB 0.582 63.902 63.200 0.199 0.000 0.831 217 S HN 0.827 nan 8.310 nan 0.000 0.499 218 S N 3.468 119.316 115.700 0.247 0.000 2.374 218 S HA -0.100 4.370 4.470 -0.001 0.000 0.227 218 S C 1.603 176.262 174.600 0.098 0.000 1.037 218 S CA 1.962 60.253 58.200 0.153 0.000 1.024 218 S CB -0.305 62.974 63.200 0.132 0.000 0.861 218 S HN 0.864 nan 8.310 nan 0.000 0.456 219 T N 0.056 114.664 114.554 0.091 0.000 3.092 219 T HA 0.156 4.505 4.350 -0.001 0.000 0.258 219 T C 0.441 175.174 174.700 0.055 0.000 1.031 219 T CA 0.100 62.236 62.100 0.060 0.000 0.925 219 T CB -0.390 68.507 68.868 0.049 0.000 1.036 219 T HN 0.463 nan 8.240 nan 0.000 0.544 220 c N 2.545 121.187 118.600 0.071 0.000 4.365 220 c HA -0.144 4.426 4.570 -0.001 0.000 0.299 220 c C 1.065 175.181 174.090 0.043 0.000 1.409 220 c CA -0.211 56.152 56.329 0.057 0.000 2.007 220 c CB -3.219 39.315 42.510 0.039 0.000 1.264 220 c HN 0.660 nan 8.230 nan 0.000 0.777 221 S N 0.980 116.708 115.700 0.046 0.000 2.546 221 S HA 0.289 4.758 4.470 -0.001 0.000 0.290 221 S C 1.488 176.098 174.600 0.016 0.000 1.290 221 S CA 0.764 58.980 58.200 0.027 0.000 1.069 221 S CB 0.764 63.975 63.200 0.019 0.000 0.846 221 S HN 1.062 nan 8.310 nan 0.000 0.495 222 T N 1.251 115.812 114.554 0.011 0.000 3.160 222 T HA 0.033 4.383 4.350 -0.001 0.000 0.257 222 T C 1.184 175.881 174.700 -0.006 0.000 1.147 222 T CA 0.622 62.726 62.100 0.006 0.000 1.064 222 T CB -0.370 68.504 68.868 0.010 0.000 0.949 222 T HN 0.611 nan 8.240 nan 0.000 0.526 223 S N -0.351 115.343 115.700 -0.010 0.000 2.539 223 S HA 0.252 4.722 4.470 -0.001 0.000 0.221 223 S C 0.340 174.899 174.600 -0.069 0.000 0.987 223 S CA -0.650 57.545 58.200 -0.009 0.000 0.929 223 S CB 0.097 63.311 63.200 0.024 0.000 0.832 223 S HN 0.387 nan 8.310 nan 0.000 0.492 224 T N 5.253 119.734 114.554 -0.121 0.000 2.792 224 T HA 0.529 4.879 4.350 -0.001 0.000 0.280 224 T C -2.999 171.577 174.700 -0.206 0.000 0.990 224 T CA -1.601 60.348 62.100 -0.253 0.000 0.960 224 T CB 1.817 70.601 68.868 -0.140 0.000 0.939 224 T HN 0.092 nan 8.240 nan 0.000 0.439 225 P HA 0.284 nan 4.420 nan 0.000 0.271 225 P C 0.220 177.580 177.300 0.100 0.000 1.218 225 P CA -0.207 62.820 63.100 -0.121 0.000 0.780 225 P CB 0.574 32.147 31.700 -0.211 0.000 0.901 226 G N 1.263 110.078 108.800 0.025 0.000 2.476 226 G HA2 0.486 4.445 3.960 -0.001 0.000 0.286 226 G HA3 0.486 4.445 3.960 -0.001 0.000 0.286 226 G C -0.829 173.841 174.900 -0.384 0.000 1.177 226 G CA -0.482 44.504 45.100 -0.191 0.000 0.870 226 G HN 0.364 nan 8.290 nan 0.000 0.528 227 V N 0.936 120.313 119.914 -0.895 0.000 2.513 227 V HA 0.531 4.651 4.120 -0.001 0.000 0.299 227 V C -1.071 174.435 176.094 -0.980 0.000 1.035 227 V CA -0.633 61.059 62.300 -1.013 0.000 0.889 227 V CB 1.094 31.739 31.823 -1.964 0.000 0.988 227 V HN 0.633 nan 8.190 nan 0.000 0.440 228 Y N 1.223 121.302 120.300 -0.369 0.000 2.545 228 Y HA 0.729 5.278 4.550 -0.001 0.000 0.348 228 Y C 0.433 176.251 175.900 -0.137 0.000 1.002 228 Y CA -1.058 56.920 58.100 -0.204 0.000 1.039 228 Y CB 1.763 40.149 38.460 -0.124 0.000 1.271 228 Y HN 0.718 nan 8.280 nan 0.000 0.467 229 A N 2.612 125.476 122.820 0.073 0.000 2.491 229 A HA 0.273 4.592 4.320 -0.001 0.000 0.261 229 A C 0.324 177.951 177.584 0.071 0.000 1.101 229 A CA -0.462 51.608 52.037 0.056 0.000 0.772 229 A CB -0.089 18.942 19.000 0.052 0.000 1.043 229 A HN 0.782 nan 8.150 nan 0.000 0.501 230 R N 3.708 124.239 120.500 0.052 0.000 2.272 230 R HA 0.249 4.589 4.340 -0.001 0.000 0.334 230 R C 0.373 176.702 176.300 0.050 0.000 1.117 230 R CA -0.304 55.823 56.100 0.044 0.000 0.966 230 R CB 0.148 30.468 30.300 0.035 0.000 1.049 230 R HN 0.564 nan 8.270 nan 0.000 0.477 231 V N 3.459 123.405 119.914 0.054 0.000 2.490 231 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 231 V C 2.226 178.358 176.094 0.062 0.000 1.061 231 V CA 2.083 64.423 62.300 0.067 0.000 1.064 231 V CB -0.458 31.403 31.823 0.063 0.000 0.670 231 V HN 0.803 nan 8.190 nan 0.000 0.461 232 T N 0.257 114.838 114.554 0.045 0.000 2.699 232 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 232 T C 1.937 176.666 174.700 0.049 0.000 1.036 232 T CA 1.823 63.947 62.100 0.041 0.000 1.147 232 T CB -0.301 68.583 68.868 0.027 0.000 0.862 232 T HN 0.605 nan 8.240 nan 0.000 0.446 233 A N -0.056 122.793 122.820 0.049 0.000 2.066 233 A HA 0.129 4.448 4.320 -0.001 0.000 0.218 233 A C 1.743 179.367 177.584 0.066 0.000 1.157 233 A CA 0.994 53.060 52.037 0.049 0.000 0.670 233 A CB -0.137 18.885 19.000 0.037 0.000 0.804 233 A HN 0.421 nan 8.150 nan 0.000 0.453 234 L N -1.918 119.360 121.223 0.092 0.000 2.858 234 L HA 0.219 4.558 4.340 -0.001 0.000 0.251 234 L C 1.866 178.874 176.870 0.231 0.000 1.149 234 L CA 0.533 55.465 54.840 0.153 0.000 0.955 234 L CB 0.349 42.482 42.059 0.123 0.000 1.289 234 L HN 0.173 nan 8.230 nan 0.000 0.542 235 V N 0.015 120.018 119.914 0.147 0.000 2.809 235 V HA -0.169 3.951 4.120 -0.001 0.000 0.256 235 V C 2.120 178.274 176.094 0.100 0.000 1.080 235 V CA 1.230 63.600 62.300 0.118 0.000 1.102 235 V CB -0.130 31.736 31.823 0.072 0.000 0.705 235 V HN 0.476 nan 8.190 nan 0.000 0.475 236 N N -0.434 118.336 118.700 0.116 0.000 2.084 236 N HA -0.214 4.526 4.740 -0.001 0.000 0.190 236 N C 1.354 176.927 175.510 0.105 0.000 1.030 236 N CA 1.940 55.045 53.050 0.091 0.000 0.849 236 N CB -0.537 38.004 38.487 0.090 0.000 1.012 236 N HN 0.789 nan 8.380 nan 0.000 0.423 237 W N 1.789 123.095 121.300 0.009 0.000 2.358 237 W HA -0.131 4.532 4.660 0.006 0.000 0.303 237 W C 1.832 178.357 176.519 0.009 0.000 1.208 237 W CA 1.071 58.421 57.345 0.009 0.000 1.274 237 W CB -0.417 29.049 29.460 0.010 0.000 1.138 237 W HN -0.208 nan 8.180 nan 0.000 0.515 238 V N 1.300 121.146 119.914 -0.113 0.000 2.255 238 V HA -0.369 3.750 4.120 -0.001 0.000 0.247 238 V C 2.635 178.553 176.094 -0.292 0.000 1.051 238 V CA 2.300 64.398 62.300 -0.337 0.000 1.018 238 V CB -1.273 30.511 31.823 -0.064 0.000 0.641 238 V HN 0.214 nan 8.190 nan 0.000 0.445 239 Q N -0.051 119.664 119.800 -0.142 0.000 2.096 239 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 239 Q C 2.301 178.221 176.000 -0.133 0.000 0.982 239 Q CA 1.903 57.642 55.803 -0.107 0.000 0.850 239 Q CB -0.448 28.262 28.738 -0.047 0.000 0.901 239 Q HN 0.740 nan 8.270 nan 0.000 0.422 240 Q N -0.382 119.332 119.800 -0.144 0.000 2.084 240 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 240 Q C 2.104 177.987 176.000 -0.195 0.000 0.978 240 Q CA 1.671 57.396 55.803 -0.129 0.000 0.844 240 Q CB -0.151 28.540 28.738 -0.078 0.000 0.898 240 Q HN 0.360 nan 8.270 nan 0.000 0.426 241 T N 1.663 116.002 114.554 -0.358 0.000 2.708 241 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 241 T C 1.911 176.468 174.700 -0.239 0.000 1.037 241 T CA 0.986 62.861 62.100 -0.376 0.000 1.146 241 T CB -0.218 68.232 68.868 -0.697 0.000 0.865 241 T HN 0.174 nan 8.240 nan 0.000 0.435 242 L N 0.989 122.080 121.223 -0.220 0.000 2.046 242 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 242 L C 3.070 179.882 176.870 -0.098 0.000 1.077 242 L CA 1.183 55.939 54.840 -0.139 0.000 0.747 242 L CB -0.818 41.171 42.059 -0.116 0.000 0.896 242 L HN 0.215 nan 8.230 nan 0.000 0.432 243 A N 0.055 122.819 122.820 -0.094 0.000 2.070 243 A HA -0.037 4.282 4.320 -0.001 0.000 0.220 243 A C 2.286 179.836 177.584 -0.056 0.000 1.159 243 A CA 1.687 53.686 52.037 -0.064 0.000 0.656 243 A CB -0.461 18.506 19.000 -0.055 0.000 0.800 243 A HN 0.428 nan 8.150 nan 0.000 0.453 244 A N -1.399 121.380 122.820 -0.068 0.000 2.303 244 A HA 0.297 4.616 4.320 -0.001 0.000 0.217 244 A C 0.690 178.247 177.584 -0.046 0.000 1.205 244 A CA -0.169 51.837 52.037 -0.051 0.000 0.875 244 A CB 0.102 19.071 19.000 -0.051 0.000 0.910 244 A HN 0.493 nan 8.150 nan 0.000 0.501 245 N N 0.000 118.667 118.700 -0.056 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 245 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667