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 4gch_1_G DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.699 174.700 -0.002 0.000 1.109 151 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 151 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 152 P HA 0.554 nan 4.420 nan 0.000 0.276 152 P C 0.045 177.343 177.300 -0.004 0.000 1.244 152 P CA -0.356 62.742 63.100 -0.003 0.000 0.801 152 P CB 0.870 32.567 31.700 -0.004 0.000 1.006 153 D N -0.512 119.886 120.400 -0.004 0.000 2.137 153 D HA -0.030 4.610 4.640 0.000 0.000 0.202 153 D C 0.826 177.122 176.300 -0.007 0.000 0.970 153 D CA 1.051 55.048 54.000 -0.005 0.000 0.837 153 D CB 0.154 40.952 40.800 -0.004 0.000 0.981 153 D HN 0.431 nan 8.370 nan 0.000 0.475 154 R N 0.677 121.172 120.500 -0.008 0.000 2.598 154 R HA 0.388 4.728 4.340 0.000 0.000 0.279 154 R C -0.217 176.075 176.300 -0.014 0.000 0.984 154 R CA -0.994 55.100 56.100 -0.011 0.000 0.999 154 R CB 0.965 31.259 30.300 -0.011 0.000 1.114 154 R HN -0.055 nan 8.270 nan 0.000 0.493 155 L N 2.363 123.575 121.223 -0.018 0.000 2.559 155 L HA -0.037 4.303 4.340 0.000 0.000 0.274 155 L C -0.142 176.712 176.870 -0.026 0.000 1.205 155 L CA 0.980 55.806 54.840 -0.024 0.000 0.907 155 L CB 0.327 42.367 42.059 -0.032 0.000 1.153 155 L HN 0.498 nan 8.230 nan 0.000 0.490 156 Q N 4.626 124.411 119.800 -0.025 0.000 2.204 156 Q HA 0.528 4.868 4.340 0.000 0.000 0.254 156 Q C -0.964 175.015 176.000 -0.036 0.000 0.981 156 Q CA -0.611 55.177 55.803 -0.025 0.000 0.897 156 Q CB 1.826 30.555 28.738 -0.015 0.000 1.273 156 Q HN 0.747 nan 8.270 nan 0.000 0.464 157 Q N -1.249 118.530 119.800 -0.035 0.000 2.462 157 Q HA 0.894 5.234 4.340 0.000 0.000 0.285 157 Q C -1.767 174.215 176.000 -0.029 0.000 1.035 157 Q CA -1.239 54.535 55.803 -0.048 0.000 0.799 157 Q CB 2.217 30.911 28.738 -0.073 0.000 1.452 157 Q HN 0.584 nan 8.270 nan 0.000 0.404 158 A N 0.853 123.656 122.820 -0.029 0.000 2.555 158 A HA 0.645 4.965 4.320 0.000 0.000 0.297 158 A C -0.905 176.673 177.584 -0.011 0.000 1.060 158 A CA -0.449 51.581 52.037 -0.012 0.000 0.710 158 A CB 1.729 20.730 19.000 0.002 0.000 1.282 158 A HN 0.909 nan 8.150 nan 0.000 0.399 159 S N 1.430 117.132 115.700 0.004 0.000 2.586 159 S HA 0.836 5.306 4.470 0.000 0.000 0.274 159 S C -0.152 174.454 174.600 0.010 0.000 1.281 159 S CA -0.134 58.076 58.200 0.018 0.000 1.035 159 S CB 0.940 64.161 63.200 0.035 0.000 0.962 159 S HN 2.098 nan 8.310 nan 0.000 0.512 160 L N -0.762 120.463 121.223 0.004 0.000 2.710 160 L HA 0.788 5.128 4.340 0.000 0.000 0.260 160 L C -3.155 173.707 176.870 -0.014 0.000 0.993 160 L CA -1.761 53.076 54.840 -0.004 0.000 0.877 160 L CB 1.835 43.891 42.059 -0.005 0.000 1.461 160 L HN 0.547 nan 8.230 nan 0.000 0.413 161 P HA 0.486 nan 4.420 nan 0.000 0.290 161 P C -1.169 176.114 177.300 -0.028 0.000 1.275 161 P CA -0.527 62.565 63.100 -0.014 0.000 0.841 161 P CB 1.960 33.659 31.700 -0.001 0.000 1.042 162 L N 1.909 123.112 121.223 -0.034 0.000 2.399 162 L HA 0.423 4.763 4.340 0.000 0.000 0.266 162 L C 0.544 177.410 176.870 -0.007 0.000 1.114 162 L CA -0.718 54.099 54.840 -0.038 0.000 0.804 162 L CB 0.218 42.251 42.059 -0.043 0.000 1.146 162 L HN 0.254 nan 8.230 nan 0.000 0.451 163 L N 0.060 121.287 121.223 0.007 0.000 2.286 163 L HA 0.590 4.930 4.340 0.000 0.000 0.265 163 L C 0.247 177.139 176.870 0.036 0.000 1.012 163 L CA -0.791 54.067 54.840 0.031 0.000 0.818 163 L CB 1.692 43.782 42.059 0.051 0.000 1.337 163 L HN 0.648 nan 8.230 nan 0.000 0.438 164 S N -1.259 114.468 115.700 0.046 0.000 2.585 164 S HA 0.157 4.627 4.470 0.000 0.000 0.273 164 S C 0.588 175.226 174.600 0.064 0.000 1.339 164 S CA -0.489 57.738 58.200 0.045 0.000 1.028 164 S CB 0.635 63.860 63.200 0.042 0.000 0.906 164 S HN 0.715 nan 8.310 nan 0.000 0.528 165 N N 1.236 119.972 118.700 0.061 0.000 2.069 165 N HA -0.153 4.587 4.740 0.000 0.000 0.191 165 N C 1.633 177.202 175.510 0.098 0.000 1.031 165 N CA 1.722 54.821 53.050 0.080 0.000 0.852 165 N CB -0.497 38.030 38.487 0.066 0.000 1.018 165 N HN 0.722 nan 8.380 nan 0.000 0.423 166 T N 0.973 115.572 114.554 0.074 0.000 2.592 166 T HA -0.221 4.129 4.350 0.000 0.000 0.267 166 T C 1.605 176.348 174.700 0.072 0.000 1.060 166 T CA 1.691 63.829 62.100 0.064 0.000 1.167 166 T CB -0.440 68.455 68.868 0.045 0.000 0.863 166 T HN 0.279 nan 8.240 nan 0.000 0.431 167 N N -0.393 118.355 118.700 0.080 0.000 2.396 167 N HA -0.017 4.723 4.740 0.000 0.000 0.180 167 N C 1.905 177.520 175.510 0.175 0.000 1.028 167 N CA 0.595 53.699 53.050 0.090 0.000 0.893 167 N CB -0.635 37.904 38.487 0.087 0.000 0.967 167 N HN 0.414 nan 8.380 nan 0.000 0.440 168 c N 0.623 119.343 118.600 0.201 0.000 2.446 168 c HA 0.041 4.611 4.570 0.000 0.000 0.277 168 c C 2.248 176.523 174.090 0.309 0.000 1.275 168 c CA 0.758 57.275 56.329 0.312 0.000 1.727 168 c CB -0.829 41.825 42.510 0.239 0.000 2.010 168 c HN 0.453 nan 8.230 nan 0.000 0.486 169 K N 0.289 120.807 120.400 0.196 0.000 2.218 169 K HA -0.216 4.104 4.320 0.000 0.000 0.205 169 K C 1.972 178.608 176.600 0.060 0.000 1.046 169 K CA 1.488 57.866 56.287 0.151 0.000 0.933 169 K CB -0.117 32.447 32.500 0.106 0.000 0.728 169 K HN 0.423 nan 8.250 nan 0.000 0.454 170 K N -0.227 120.168 120.400 -0.007 0.000 2.063 170 K HA -0.169 4.151 4.320 0.000 0.000 0.208 170 K C 1.709 178.090 176.600 -0.364 0.000 1.048 170 K CA 1.657 57.823 56.287 -0.201 0.000 0.928 170 K CB -0.108 32.204 32.500 -0.314 0.000 0.713 170 K HN 0.171 nan 8.250 nan 0.000 0.442 171 Y N -2.142 118.039 120.300 -0.197 0.000 2.177 171 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 171 Y C 1.689 177.268 175.900 -0.536 0.000 1.117 171 Y CA 1.227 59.031 58.100 -0.493 0.000 1.114 171 Y CB -0.262 37.683 38.460 -0.859 0.000 1.017 171 Y HN 0.119 nan 8.280 nan 0.000 0.505 172 W N -0.295 121.184 121.300 0.299 0.000 3.197 172 W HA 0.339 4.999 4.660 0.000 0.000 0.274 172 W C 1.667 178.296 176.519 0.184 0.000 1.297 172 W CA 0.549 58.061 57.345 0.279 0.000 1.662 172 W CB -0.157 29.529 29.460 0.376 0.000 1.106 172 W HN 0.277 nan 8.180 nan 0.000 0.663 173 G N 1.391 110.344 108.800 0.256 0.000 2.622 173 G HA2 -0.477 3.483 3.960 0.000 0.000 0.307 173 G HA3 -0.477 3.483 3.960 0.000 0.000 0.307 173 G C 0.870 175.885 174.900 0.192 0.000 1.226 173 G CA 1.591 46.789 45.100 0.164 0.000 0.997 173 G HN 0.330 nan 8.290 nan 0.000 0.551 174 T N -1.032 113.614 114.554 0.153 0.000 3.278 174 T HA 0.446 4.796 4.350 0.000 0.000 0.251 174 T C 1.505 176.293 174.700 0.146 0.000 1.039 174 T CA 1.129 63.307 62.100 0.130 0.000 0.935 174 T CB 0.199 69.117 68.868 0.083 0.000 1.034 174 T HN 0.622 nan 8.240 nan 0.000 0.575 175 K N 0.513 121.048 120.400 0.224 0.000 2.243 175 K HA 0.190 4.510 4.320 0.000 0.000 0.201 175 K C 0.435 177.220 176.600 0.307 0.000 1.051 175 K CA 0.230 56.652 56.287 0.224 0.000 0.970 175 K CB 0.161 32.818 32.500 0.260 0.000 0.755 175 K HN 0.387 nan 8.250 nan 0.000 0.465 176 I N 3.243 124.010 120.570 0.328 0.000 2.436 176 I HA 0.050 4.220 4.170 0.000 0.000 0.289 176 I C 0.045 176.258 176.117 0.160 0.000 1.083 176 I CA 0.018 61.470 61.300 0.253 0.000 1.372 176 I CB 0.232 38.379 38.000 0.245 0.000 1.408 176 I HN -0.106 nan 8.210 nan 0.000 0.516 177 K N 4.814 125.292 120.400 0.130 0.000 2.166 177 K HA 0.313 4.633 4.320 0.000 0.000 0.245 177 K C 0.635 177.274 176.600 0.064 0.000 0.967 177 K CA -0.825 55.513 56.287 0.085 0.000 0.863 177 K CB 0.916 33.461 32.500 0.074 0.000 1.107 177 K HN 0.256 nan 8.250 nan 0.000 0.436 178 D N 1.013 121.442 120.400 0.047 0.000 2.158 178 D HA -0.169 4.471 4.640 0.000 0.000 0.197 178 D C 1.011 177.330 176.300 0.031 0.000 0.995 178 D CA 1.680 55.703 54.000 0.038 0.000 0.846 178 D CB -0.117 40.701 40.800 0.030 0.000 0.941 178 D HN 0.623 nan 8.370 nan 0.000 0.456 179 A N -0.264 122.572 122.820 0.026 0.000 2.258 179 A HA 0.113 4.433 4.320 0.000 0.000 0.206 179 A C 0.592 178.188 177.584 0.018 0.000 1.222 179 A CA 0.215 52.262 52.037 0.016 0.000 0.822 179 A CB -0.648 18.351 19.000 -0.001 0.000 0.804 179 A HN 0.153 nan 8.150 nan 0.000 0.483 180 M N -0.427 119.188 119.600 0.024 0.000 2.456 180 M HA 0.579 5.059 4.480 0.000 0.000 0.324 180 M C -0.718 175.586 176.300 0.007 0.000 1.124 180 M CA -0.253 55.050 55.300 0.004 0.000 0.959 180 M CB 2.380 34.971 32.600 -0.015 0.000 1.692 180 M HN 0.203 nan 8.290 nan 0.000 0.444 181 I N 1.648 122.223 120.570 0.009 0.000 2.466 181 I HA 0.501 4.671 4.170 0.000 0.000 0.289 181 I C -1.039 175.114 176.117 0.060 0.000 1.026 181 I CA -0.437 60.879 61.300 0.027 0.000 1.078 181 I CB 1.016 39.027 38.000 0.018 0.000 1.249 181 I HN 0.786 nan 8.210 nan 0.000 0.429 182 c N 5.861 124.486 118.600 0.041 0.000 2.347 182 c HA 1.000 5.570 4.570 0.000 0.000 0.366 182 c C 0.332 174.453 174.090 0.051 0.000 1.241 182 c CA -0.048 56.318 56.329 0.063 0.000 2.360 182 c CB 0.819 43.359 42.510 0.049 0.000 2.290 182 c HN 0.916 nan 8.230 nan 0.000 0.587 183 A N 0.487 123.354 122.820 0.078 0.000 2.571 183 A HA 0.717 5.037 4.320 0.000 0.000 0.296 183 A C -0.247 177.375 177.584 0.063 0.000 1.005 183 A CA 0.491 52.542 52.037 0.023 0.000 0.682 183 A CB 0.110 19.041 19.000 -0.114 0.000 1.292 183 A HN 2.628 nan 8.150 nan 0.000 0.420 184 G N 0.060 108.868 108.800 0.013 0.000 2.501 184 G HA2 0.527 4.487 3.960 0.000 0.000 0.213 184 G HA3 0.527 4.487 3.960 0.000 0.000 0.213 184 G C 0.862 175.748 174.900 -0.022 0.000 1.158 184 G CA 1.653 46.760 45.100 0.011 0.000 1.079 184 G HN 2.823 nan 8.290 nan 0.000 0.586 185 A N -1.723 121.075 122.820 -0.037 0.000 2.745 185 A HA 0.163 4.483 4.320 0.000 0.000 0.296 185 A C 1.539 179.121 177.584 -0.003 0.000 1.500 185 A CA 2.537 54.547 52.037 -0.044 0.000 0.766 185 A CB -2.002 16.924 19.000 -0.123 0.000 1.030 185 A HN 2.612 nan 8.150 nan 0.000 0.489 186 S N -2.696 113.007 115.700 0.005 0.000 2.632 186 S HA 0.507 4.977 4.470 0.000 0.000 0.237 186 S C 1.783 176.391 174.600 0.014 0.000 1.037 186 S CA 1.035 59.242 58.200 0.011 0.000 1.009 186 S CB 0.735 63.941 63.200 0.009 0.000 0.974 186 S HN 2.482 nan 8.310 nan 0.000 0.544 187 G N 0.935 109.744 108.800 0.015 0.000 2.184 187 G HA2 -0.160 3.800 3.960 0.000 0.000 0.206 187 G HA3 -0.160 3.800 3.960 0.000 0.000 0.206 187 G C -0.049 174.861 174.900 0.016 0.000 0.995 187 G CA -0.147 44.962 45.100 0.016 0.000 0.651 187 G HN 1.392 nan 8.290 nan 0.000 0.511 188 V N -2.170 117.754 119.914 0.017 0.000 2.960 188 V HA 0.971 5.091 4.120 0.000 0.000 0.315 188 V C -0.039 176.070 176.094 0.026 0.000 1.087 188 V CA -0.404 61.908 62.300 0.020 0.000 0.982 188 V CB 1.873 33.707 31.823 0.019 0.000 1.039 188 V HN 1.094 nan 8.190 nan 0.000 0.437 189 S N 0.856 116.574 115.700 0.028 0.000 2.533 189 S HA 0.653 5.123 4.470 0.000 0.000 0.271 189 S C -0.473 174.145 174.600 0.030 0.000 1.143 189 S CA -0.370 57.849 58.200 0.032 0.000 0.891 189 S CB 2.104 65.322 63.200 0.030 0.000 1.105 189 S HN 1.052 nan 8.310 nan 0.000 0.468 190 S N 1.677 117.395 115.700 0.031 0.000 2.632 190 S HA 0.734 5.204 4.470 0.000 0.000 0.267 190 S C -0.352 174.240 174.600 -0.012 0.000 1.276 190 S CA -0.432 57.775 58.200 0.012 0.000 0.998 190 S CB 1.114 64.307 63.200 -0.013 0.000 0.953 190 S HN 0.861 nan 8.310 nan 0.000 0.547 191 c N 1.641 120.232 118.600 -0.016 0.000 3.306 191 c HA 0.482 5.052 4.570 0.000 0.000 0.335 191 c C -1.184 172.899 174.090 -0.012 0.000 1.382 191 c CA -0.940 55.383 56.329 -0.009 0.000 1.254 191 c CB 0.537 43.050 42.510 0.004 0.000 1.555 191 c HN 0.903 nan 8.230 nan 0.000 0.463 192 M N 2.906 122.502 119.600 -0.007 0.000 2.301 192 M HA 0.305 4.785 4.480 0.000 0.000 0.404 192 M C 1.360 177.656 176.300 -0.007 0.000 1.497 192 M CA 2.357 57.653 55.300 -0.007 0.000 0.867 192 M CB -0.447 32.152 32.600 -0.002 0.000 2.037 192 M HN 1.238 nan 8.290 nan 0.000 0.496 193 G N 1.617 110.411 108.800 -0.010 0.000 2.259 193 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 193 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 193 G C 0.725 175.621 174.900 -0.008 0.000 1.001 193 G CA 0.063 45.159 45.100 -0.007 0.000 0.627 193 G HN 0.642 nan 8.290 nan 0.000 0.501 194 D N 0.878 121.271 120.400 -0.011 0.000 2.347 194 D HA 0.192 4.832 4.640 0.000 0.000 0.213 194 D C 1.354 177.647 176.300 -0.011 0.000 0.985 194 D CA 0.732 54.727 54.000 -0.008 0.000 0.879 194 D CB 0.235 41.031 40.800 -0.007 0.000 0.919 194 D HN 0.334 nan 8.370 nan 0.000 0.526 195 S N -1.059 114.628 115.700 -0.021 0.000 2.560 195 S HA 0.307 4.777 4.470 0.000 0.000 0.284 195 S C 1.427 176.024 174.600 -0.005 0.000 1.327 195 S CA 0.868 59.053 58.200 -0.024 0.000 1.055 195 S CB 0.873 64.058 63.200 -0.024 0.000 0.868 195 S HN 0.472 nan 8.310 nan 0.000 0.506 196 G N 2.560 111.361 108.800 0.001 0.000 2.241 196 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 196 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 196 G C 0.478 175.396 174.900 0.029 0.000 0.998 196 G CA 0.074 45.185 45.100 0.017 0.000 0.621 196 G HN 1.134 nan 8.290 nan 0.000 0.519 197 G N 0.733 109.550 108.800 0.029 0.000 2.616 197 G HA2 0.593 4.553 3.960 0.000 0.000 0.268 197 G HA3 0.593 4.553 3.960 0.000 0.000 0.268 197 G C -2.053 172.883 174.900 0.059 0.000 1.213 197 G CA -0.266 44.854 45.100 0.034 0.000 0.926 197 G HN 0.337 nan 8.290 nan 0.000 0.523 198 P HA 0.282 nan 4.420 nan 0.000 0.286 198 P C -0.888 176.425 177.300 0.020 0.000 1.269 198 P CA -0.399 62.717 63.100 0.028 0.000 0.787 198 P CB 1.572 33.266 31.700 -0.010 0.000 0.920 199 L N 5.434 126.654 121.223 -0.004 0.000 2.345 199 L HA 0.424 4.764 4.340 0.000 0.000 0.274 199 L C -0.616 176.224 176.870 -0.049 0.000 0.999 199 L CA -0.849 53.927 54.840 -0.107 0.000 0.849 199 L CB 1.293 43.126 42.059 -0.376 0.000 1.220 199 L HN 0.212 nan 8.230 nan 0.000 0.422 200 V N 1.521 121.434 119.914 -0.002 0.000 2.547 200 V HA 0.763 4.883 4.120 0.000 0.000 0.299 200 V C -0.232 176.018 176.094 0.260 0.000 1.040 200 V CA -0.580 61.805 62.300 0.142 0.000 0.913 200 V CB 1.189 33.107 31.823 0.159 0.000 0.992 200 V HN 0.844 nan 8.190 nan 0.000 0.449 201 C N 3.044 122.492 119.300 0.247 0.000 2.634 201 C HA 0.601 5.061 4.460 0.000 0.000 0.313 201 C C 0.032 175.025 174.990 0.005 0.000 1.198 201 C CA -0.967 58.138 59.018 0.144 0.000 1.605 201 C CB 1.462 29.219 27.740 0.028 0.000 2.196 201 C HN 1.033 nan 8.230 nan 0.000 0.486 202 K N 1.834 122.036 120.400 -0.329 0.000 2.316 202 K HA 0.312 4.632 4.320 0.000 0.000 0.289 202 K C -0.390 176.032 176.600 -0.295 0.000 1.070 202 K CA 0.380 56.305 56.287 -0.603 0.000 0.928 202 K CB 0.273 32.251 32.500 -0.870 0.000 1.039 202 K HN 0.589 nan 8.250 nan 0.000 0.480 203 K N 3.831 124.091 120.400 -0.234 0.000 2.690 203 K HA 0.167 4.487 4.320 0.000 0.000 0.243 203 K C -1.062 175.463 176.600 -0.125 0.000 0.982 203 K CA -0.418 55.785 56.287 -0.142 0.000 0.955 203 K CB 0.539 32.988 32.500 -0.085 0.000 1.185 203 K HN 0.649 nan 8.250 nan 0.000 0.467 204 N N 2.784 121.410 118.700 -0.123 0.000 2.783 204 N HA -0.195 4.545 4.740 0.000 0.000 0.247 204 N C 0.369 175.820 175.510 -0.098 0.000 1.089 204 N CA 1.445 54.439 53.050 -0.094 0.000 0.690 204 N CB -0.899 37.550 38.487 -0.063 0.000 0.991 204 N HN 1.078 nan 8.380 nan 0.000 0.552 205 G N -2.053 106.661 108.800 -0.144 0.000 2.284 205 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 205 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 205 G C 0.019 174.812 174.900 -0.178 0.000 1.009 205 G CA 0.463 45.479 45.100 -0.140 0.000 0.625 205 G HN 1.136 nan 8.290 nan 0.000 0.501 206 A N -0.490 122.225 122.820 -0.174 0.000 2.356 206 A HA 0.702 5.022 4.320 0.000 0.000 0.323 206 A C -0.688 176.791 177.584 -0.176 0.000 1.119 206 A CA -0.600 51.361 52.037 -0.128 0.000 0.790 206 A CB 0.749 19.736 19.000 -0.022 0.000 1.273 206 A HN 0.652 nan 8.150 nan 0.000 0.452 207 W N 0.889 122.183 121.300 -0.010 0.000 2.311 207 W HA 0.498 5.158 4.660 -0.000 0.000 0.310 207 W C 0.793 177.306 176.519 -0.011 0.000 1.274 207 W CA 0.340 57.677 57.345 -0.013 0.000 1.215 207 W CB 1.278 30.730 29.460 -0.013 0.000 1.227 207 W HN 0.673 nan 8.180 nan 0.000 0.523 208 T N 4.289 118.956 114.554 0.189 0.000 2.841 208 T HA 0.410 4.760 4.350 0.000 0.000 0.283 208 T C -0.804 173.957 174.700 0.102 0.000 1.000 208 T CA -0.911 61.251 62.100 0.102 0.000 0.977 208 T CB 0.706 69.602 68.868 0.046 0.000 0.979 208 T HN 0.437 nan 8.240 nan 0.000 0.446 209 L N 6.035 127.304 121.223 0.077 0.000 2.500 209 L HA 0.233 4.573 4.340 0.000 0.000 0.272 209 L C 0.622 177.518 176.870 0.043 0.000 1.149 209 L CA -0.055 54.821 54.840 0.060 0.000 0.897 209 L CB 0.723 42.816 42.059 0.057 0.000 1.178 209 L HN 0.731 nan 8.230 nan 0.000 0.473 210 V N 4.011 123.939 119.914 0.023 0.000 3.212 210 V HA 0.301 4.421 4.120 0.000 0.000 0.244 210 V C 0.882 176.966 176.094 -0.016 0.000 1.151 210 V CA 0.693 62.992 62.300 -0.001 0.000 1.119 210 V CB 0.820 32.631 31.823 -0.020 0.000 0.838 210 V HN 0.835 nan 8.190 nan 0.000 0.470 211 G N -0.507 108.273 108.800 -0.033 0.000 2.694 211 G HA2 0.732 4.692 3.960 0.000 0.000 0.290 211 G HA3 0.732 4.692 3.960 0.000 0.000 0.290 211 G C -1.784 173.185 174.900 0.115 0.000 1.386 211 G CA -0.580 44.536 45.100 0.027 0.000 0.872 211 G HN 0.041 nan 8.290 nan 0.000 0.475 212 I N 0.669 121.360 120.570 0.203 0.000 2.478 212 I HA 0.232 4.402 4.170 0.000 0.000 0.287 212 I C 0.048 176.271 176.117 0.177 0.000 1.042 212 I CA -0.878 60.522 61.300 0.167 0.000 1.067 212 I CB 2.287 40.337 38.000 0.083 0.000 1.233 212 I HN 0.202 nan 8.210 nan 0.000 0.431 213 V N 4.945 124.963 119.914 0.174 0.000 2.583 213 V HA -0.079 4.041 4.120 0.000 0.000 0.302 213 V C 1.022 176.992 176.094 -0.207 0.000 1.033 213 V CA 1.058 63.249 62.300 -0.182 0.000 1.194 213 V CB 0.410 32.206 31.823 -0.046 0.000 0.879 213 V HN 1.013 nan 8.190 nan 0.000 0.482 214 S N 5.401 120.887 115.700 -0.356 0.000 3.249 214 S HA 0.305 4.775 4.470 0.000 0.000 0.237 214 S C 0.203 174.772 174.600 -0.051 0.000 1.007 214 S CA 0.161 58.272 58.200 -0.149 0.000 0.811 214 S CB 0.616 63.761 63.200 -0.092 0.000 0.832 214 S HN 0.889 nan 8.310 nan 0.000 0.573 215 W N -0.283 120.819 121.300 -0.330 0.000 2.871 215 W HA 0.639 5.299 4.660 0.000 0.000 0.416 215 W C 0.019 176.305 176.519 -0.389 0.000 1.108 215 W CA -0.572 56.583 57.345 -0.317 0.000 1.179 215 W CB 0.219 29.490 29.460 -0.316 0.000 1.479 215 W HN 0.719 nan 8.180 nan 0.000 0.598 216 G N 0.265 109.170 108.800 0.174 0.000 2.368 216 G HA2 0.231 4.191 3.960 0.000 0.000 0.269 216 G HA3 0.231 4.191 3.960 0.000 0.000 0.269 216 G C -0.974 174.011 174.900 0.142 0.000 1.291 216 G CA -0.269 44.819 45.100 -0.021 0.000 0.903 216 G HN 0.836 nan 8.290 nan 0.000 0.483 217 S N -0.247 115.625 115.700 0.286 0.000 2.643 217 S HA 0.240 4.710 4.470 0.000 0.000 0.310 217 S C 1.874 176.572 174.600 0.163 0.000 1.253 217 S CA 1.101 59.492 58.200 0.318 0.000 1.047 217 S CB 0.374 63.732 63.200 0.262 0.000 0.767 217 S HN 1.960 nan 8.310 nan 0.000 0.498 218 S N 2.602 118.385 115.700 0.139 0.000 2.562 218 S HA -0.001 4.469 4.470 0.000 0.000 0.221 218 S C 1.425 176.062 174.600 0.063 0.000 0.975 218 S CA 0.808 59.054 58.200 0.077 0.000 0.918 218 S CB -0.084 63.155 63.200 0.064 0.000 0.772 218 S HN 0.861 nan 8.310 nan 0.000 0.531 219 T N -1.102 113.499 114.554 0.079 0.000 3.044 219 T HA 0.177 4.527 4.350 0.000 0.000 0.260 219 T C 0.539 175.273 174.700 0.057 0.000 1.019 219 T CA 0.506 62.642 62.100 0.060 0.000 0.921 219 T CB -1.000 67.907 68.868 0.066 0.000 1.053 219 T HN 0.527 nan 8.240 nan 0.000 0.533 220 c N 2.421 121.061 118.600 0.066 0.000 4.365 220 c HA -0.136 4.434 4.570 0.000 0.000 0.299 220 c C 0.834 174.957 174.090 0.055 0.000 1.409 220 c CA 0.374 56.736 56.329 0.055 0.000 2.007 220 c CB -3.458 39.072 42.510 0.033 0.000 1.264 220 c HN 0.801 nan 8.230 nan 0.000 0.777 221 S N 0.979 116.722 115.700 0.073 0.000 2.571 221 S HA 0.257 4.727 4.470 0.000 0.000 0.297 221 S C 1.540 176.170 174.600 0.050 0.000 1.234 221 S CA 0.713 58.950 58.200 0.062 0.000 1.120 221 S CB 0.626 63.873 63.200 0.078 0.000 0.923 221 S HN 1.046 nan 8.310 nan 0.000 0.504 222 T N 2.086 116.662 114.554 0.036 0.000 3.139 222 T HA -0.051 4.299 4.350 0.000 0.000 0.267 222 T C 1.424 176.136 174.700 0.020 0.000 1.164 222 T CA 1.282 63.398 62.100 0.026 0.000 1.075 222 T CB -0.145 68.737 68.868 0.023 0.000 0.904 222 T HN 0.462 nan 8.240 nan 0.000 0.540 223 S N -0.143 115.572 115.700 0.024 0.000 2.505 223 S HA 0.242 4.712 4.470 0.000 0.000 0.216 223 S C 0.503 175.106 174.600 0.005 0.000 1.018 223 S CA -0.366 57.851 58.200 0.028 0.000 0.911 223 S CB 0.156 63.383 63.200 0.045 0.000 0.818 223 S HN 0.644 nan 8.310 nan 0.000 0.497 224 T N 4.466 119.005 114.554 -0.026 0.000 2.902 224 T HA 0.471 4.821 4.350 0.000 0.000 0.283 224 T C -2.858 171.738 174.700 -0.174 0.000 1.009 224 T CA -1.385 60.615 62.100 -0.166 0.000 1.051 224 T CB 1.661 70.533 68.868 0.007 0.000 0.999 224 T HN 0.156 nan 8.240 nan 0.000 0.474 225 P HA 0.242 nan 4.420 nan 0.000 0.275 225 P C 0.133 177.457 177.300 0.041 0.000 1.227 225 P CA -0.243 62.770 63.100 -0.144 0.000 0.781 225 P CB 0.563 32.117 31.700 -0.243 0.000 0.906 226 G N 1.543 110.344 108.800 0.001 0.000 2.507 226 G HA2 0.447 4.407 3.960 0.000 0.000 0.271 226 G HA3 0.447 4.407 3.960 0.000 0.000 0.271 226 G C -0.719 173.984 174.900 -0.329 0.000 1.189 226 G CA -0.465 44.521 45.100 -0.190 0.000 0.859 226 G HN 0.360 nan 8.290 nan 0.000 0.542 227 V N 1.408 120.842 119.914 -0.799 0.000 2.384 227 V HA 0.413 4.533 4.120 0.000 0.000 0.287 227 V C -0.987 174.565 176.094 -0.904 0.000 1.020 227 V CA -0.677 61.064 62.300 -0.932 0.000 0.850 227 V CB 0.594 31.252 31.823 -1.942 0.000 0.987 227 V HN 0.614 nan 8.190 nan 0.000 0.436 228 Y N 1.819 121.905 120.300 -0.357 0.000 2.549 228 Y HA 0.753 5.303 4.550 0.000 0.000 0.339 228 Y C 0.665 176.471 175.900 -0.156 0.000 1.053 228 Y CA -0.801 57.175 58.100 -0.207 0.000 1.105 228 Y CB 1.550 39.932 38.460 -0.131 0.000 1.258 228 Y HN 0.723 nan 8.280 nan 0.000 0.478 229 A N 1.942 124.796 122.820 0.057 0.000 2.445 229 A HA 0.350 4.670 4.320 0.000 0.000 0.242 229 A C 0.105 177.721 177.584 0.055 0.000 1.075 229 A CA -0.504 51.552 52.037 0.033 0.000 0.777 229 A CB 0.113 19.130 19.000 0.028 0.000 1.013 229 A HN 0.790 nan 8.150 nan 0.000 0.493 230 R N 3.264 123.783 120.500 0.031 0.000 2.280 230 R HA 0.356 4.696 4.340 0.000 0.000 0.326 230 R C 0.221 176.542 176.300 0.034 0.000 1.080 230 R CA -0.443 55.676 56.100 0.032 0.000 1.002 230 R CB 0.229 30.543 30.300 0.024 0.000 1.136 230 R HN 0.528 nan 8.270 nan 0.000 0.509 231 V N 3.060 122.999 119.914 0.042 0.000 2.363 231 V HA -0.325 3.795 4.120 0.000 0.000 0.254 231 V C 2.170 178.297 176.094 0.055 0.000 1.074 231 V CA 2.418 64.751 62.300 0.055 0.000 1.069 231 V CB -0.602 31.255 31.823 0.056 0.000 0.659 231 V HN 0.783 nan 8.190 nan 0.000 0.455 232 T N -0.105 114.473 114.554 0.041 0.000 2.699 232 T HA -0.233 4.117 4.350 0.000 0.000 0.268 232 T C 1.761 176.489 174.700 0.045 0.000 1.036 232 T CA 1.887 64.010 62.100 0.038 0.000 1.147 232 T CB -0.308 68.576 68.868 0.026 0.000 0.862 232 T HN 0.649 nan 8.240 nan 0.000 0.446 233 A N -0.406 122.439 122.820 0.043 0.000 2.208 233 A HA 0.359 4.679 4.320 0.000 0.000 0.209 233 A C 1.725 179.342 177.584 0.055 0.000 1.161 233 A CA 0.550 52.612 52.037 0.041 0.000 0.782 233 A CB -0.083 18.932 19.000 0.025 0.000 0.816 233 A HN 0.543 nan 8.150 nan 0.000 0.477 234 L N -2.235 119.037 121.223 0.081 0.000 3.174 234 L HA 0.155 4.495 4.340 0.000 0.000 0.283 234 L C 1.801 178.815 176.870 0.240 0.000 1.187 234 L CA 0.012 54.935 54.840 0.138 0.000 1.018 234 L CB 0.466 42.572 42.059 0.080 0.000 1.433 234 L HN 0.127 nan 8.230 nan 0.000 0.593 235 V N 0.970 120.977 119.914 0.154 0.000 2.407 235 V HA -0.244 3.876 4.120 0.000 0.000 0.248 235 V C 2.205 178.377 176.094 0.130 0.000 1.055 235 V CA 2.085 64.464 62.300 0.132 0.000 1.049 235 V CB -0.144 31.728 31.823 0.082 0.000 0.662 235 V HN 0.507 nan 8.190 nan 0.000 0.455 236 N N -0.818 117.962 118.700 0.132 0.000 2.104 236 N HA -0.236 4.504 4.740 0.000 0.000 0.190 236 N C 1.376 176.971 175.510 0.141 0.000 1.024 236 N CA 2.049 55.166 53.050 0.112 0.000 0.853 236 N CB -0.520 38.025 38.487 0.097 0.000 1.008 236 N HN 0.816 nan 8.380 nan 0.000 0.424 237 W N 1.174 122.480 121.300 0.010 0.000 2.381 237 W HA -0.054 4.606 4.660 -0.000 0.000 0.301 237 W C 1.846 178.371 176.519 0.010 0.000 1.205 237 W CA 0.764 58.115 57.345 0.010 0.000 1.285 237 W CB -0.314 29.153 29.460 0.011 0.000 1.133 237 W HN -0.225 nan 8.180 nan 0.000 0.521 238 V N 0.852 120.807 119.914 0.069 0.000 2.270 238 V HA -0.334 3.786 4.120 0.000 0.000 0.245 238 V C 2.342 178.305 176.094 -0.218 0.000 1.043 238 V CA 2.357 64.540 62.300 -0.195 0.000 1.014 238 V CB -1.286 30.582 31.823 0.074 0.000 0.645 238 V HN 0.145 nan 8.190 nan 0.000 0.447 239 Q N -0.250 119.503 119.800 -0.079 0.000 2.173 239 Q HA -0.292 4.048 4.340 0.000 0.000 0.208 239 Q C 2.181 178.114 176.000 -0.112 0.000 0.989 239 Q CA 2.244 58.007 55.803 -0.067 0.000 0.872 239 Q CB -0.314 28.415 28.738 -0.015 0.000 0.909 239 Q HN 0.700 nan 8.270 nan 0.000 0.420 240 Q N -1.639 118.066 119.800 -0.159 0.000 2.062 240 Q HA -0.067 4.273 4.340 0.000 0.000 0.196 240 Q C 1.899 177.749 176.000 -0.250 0.000 0.967 240 Q CA 1.872 57.570 55.803 -0.175 0.000 0.832 240 Q CB -0.085 28.555 28.738 -0.163 0.000 0.899 240 Q HN 0.378 nan 8.270 nan 0.000 0.442 241 T N 0.814 115.104 114.554 -0.441 0.000 2.720 241 T HA -0.166 4.184 4.350 0.000 0.000 0.268 241 T C 1.558 176.104 174.700 -0.257 0.000 1.037 241 T CA 1.163 62.995 62.100 -0.446 0.000 1.144 241 T CB -0.243 68.192 68.868 -0.723 0.000 0.864 241 T HN 0.112 nan 8.240 nan 0.000 0.444 242 L N 0.986 122.078 121.223 -0.219 0.000 2.042 242 L HA -0.062 4.278 4.340 0.000 0.000 0.210 242 L C 2.761 179.572 176.870 -0.100 0.000 1.076 242 L CA 1.657 56.418 54.840 -0.133 0.000 0.749 242 L CB -0.986 41.014 42.059 -0.099 0.000 0.893 242 L HN 0.237 nan 8.230 nan 0.000 0.432 243 A N -0.554 122.208 122.820 -0.098 0.000 1.851 243 A HA -0.204 4.116 4.320 0.000 0.000 0.216 243 A C 2.319 179.864 177.584 -0.064 0.000 1.195 243 A CA 1.938 53.933 52.037 -0.070 0.000 0.622 243 A CB -1.101 17.862 19.000 -0.062 0.000 0.831 243 A HN 0.389 nan 8.150 nan 0.000 0.444 244 A N -0.849 121.925 122.820 -0.076 0.000 2.239 244 A HA 0.111 4.431 4.320 0.000 0.000 0.209 244 A C 0.756 178.308 177.584 -0.055 0.000 1.171 244 A CA 0.462 52.464 52.037 -0.060 0.000 0.768 244 A CB -0.396 18.568 19.000 -0.059 0.000 0.790 244 A HN 0.644 nan 8.150 nan 0.000 0.478 245 N N 0.000 118.664 118.700 -0.060 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.021 53.050 -0.048 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