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 2gch_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 0.383 nan 4.420 nan 0.000 0.269 152 P C -0.245 177.052 177.300 -0.005 0.000 1.215 152 P CA -0.182 62.916 63.100 -0.003 0.000 0.780 152 P CB 0.751 32.448 31.700 -0.004 0.000 0.898 153 D N 0.436 120.833 120.400 -0.005 0.000 2.301 153 D HA 0.024 4.663 4.640 -0.000 0.000 0.206 153 D C 0.656 176.952 176.300 -0.007 0.000 0.979 153 D CA 0.559 54.556 54.000 -0.005 0.000 0.874 153 D CB 0.468 41.265 40.800 -0.004 0.000 0.968 153 D HN 0.378 nan 8.370 nan 0.000 0.510 154 R N 0.647 121.143 120.500 -0.008 0.000 2.500 154 R HA 0.368 4.708 4.340 -0.000 0.000 0.277 154 R C -0.228 176.064 176.300 -0.013 0.000 1.026 154 R CA -0.875 55.218 56.100 -0.011 0.000 1.058 154 R CB 1.412 31.706 30.300 -0.010 0.000 1.078 154 R HN -0.056 nan 8.270 nan 0.000 0.509 155 L N 2.267 123.479 121.223 -0.018 0.000 2.453 155 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 155 L C -0.586 176.269 176.870 -0.025 0.000 1.182 155 L CA 0.959 55.785 54.840 -0.023 0.000 0.858 155 L CB 0.517 42.558 42.059 -0.030 0.000 1.120 155 L HN 0.470 nan 8.230 nan 0.000 0.474 156 Q N 4.573 124.358 119.800 -0.025 0.000 2.399 156 Q HA 0.466 4.805 4.340 -0.000 0.000 0.276 156 Q C -1.320 174.660 176.000 -0.034 0.000 1.098 156 Q CA -0.728 55.061 55.803 -0.024 0.000 0.827 156 Q CB 2.250 30.979 28.738 -0.014 0.000 1.386 156 Q HN 0.761 nan 8.270 nan 0.000 0.443 157 Q N -0.747 119.031 119.800 -0.035 0.000 2.484 157 Q HA 0.912 5.252 4.340 -0.000 0.000 0.285 157 Q C -1.687 174.296 176.000 -0.028 0.000 1.097 157 Q CA -1.159 54.616 55.803 -0.047 0.000 0.802 157 Q CB 2.461 31.156 28.738 -0.072 0.000 1.444 157 Q HN 0.608 nan 8.270 nan 0.000 0.429 158 A N 0.981 123.784 122.820 -0.029 0.000 2.577 158 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 158 A C -1.188 176.389 177.584 -0.012 0.000 1.060 158 A CA -0.728 51.302 52.037 -0.012 0.000 0.697 158 A CB 1.985 20.985 19.000 0.001 0.000 1.281 158 A HN 0.636 nan 8.150 nan 0.000 0.402 159 S N 0.949 116.650 115.700 0.001 0.000 2.616 159 S HA 0.825 5.294 4.470 -0.000 0.000 0.277 159 S C -0.237 174.364 174.600 0.002 0.000 1.234 159 S CA -0.358 57.849 58.200 0.011 0.000 1.028 159 S CB 0.864 64.082 63.200 0.029 0.000 0.988 159 S HN 1.492 nan 8.310 nan 0.000 0.522 160 L N -0.382 120.837 121.223 -0.006 0.000 2.612 160 L HA 0.717 5.057 4.340 -0.000 0.000 0.256 160 L C -3.130 173.722 176.870 -0.030 0.000 0.949 160 L CA -1.827 53.002 54.840 -0.018 0.000 0.867 160 L CB 1.733 43.779 42.059 -0.021 0.000 1.417 160 L HN 0.391 nan 8.230 nan 0.000 0.414 161 P HA 0.448 nan 4.420 nan 0.000 0.281 161 P C -0.974 176.299 177.300 -0.044 0.000 1.249 161 P CA -0.514 62.571 63.100 -0.025 0.000 0.810 161 P CB 1.788 33.481 31.700 -0.012 0.000 1.008 162 L N 1.823 123.020 121.223 -0.044 0.000 2.375 162 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 162 L C 0.537 177.396 176.870 -0.019 0.000 1.107 162 L CA -0.805 54.006 54.840 -0.049 0.000 0.806 162 L CB 0.389 42.419 42.059 -0.048 0.000 1.146 162 L HN 0.255 nan 8.230 nan 0.000 0.447 163 L N 0.270 121.487 121.223 -0.010 0.000 2.309 163 L HA 0.596 4.936 4.340 -0.000 0.000 0.261 163 L C 0.110 176.996 176.870 0.027 0.000 1.021 163 L CA -0.827 54.024 54.840 0.017 0.000 0.823 163 L CB 1.794 43.872 42.059 0.031 0.000 1.366 163 L HN 0.618 nan 8.230 nan 0.000 0.423 164 S N -1.196 114.528 115.700 0.040 0.000 2.601 164 S HA 0.222 4.692 4.470 -0.000 0.000 0.271 164 S C 0.481 175.121 174.600 0.066 0.000 1.305 164 S CA -0.570 57.657 58.200 0.044 0.000 1.022 164 S CB 1.096 64.321 63.200 0.041 0.000 0.940 164 S HN 0.746 nan 8.310 nan 0.000 0.525 165 N N 1.087 119.825 118.700 0.064 0.000 2.104 165 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 165 N C 1.497 177.066 175.510 0.098 0.000 1.024 165 N CA 1.637 54.737 53.050 0.083 0.000 0.853 165 N CB -0.382 38.147 38.487 0.071 0.000 1.008 165 N HN 0.686 nan 8.380 nan 0.000 0.424 166 T N 0.850 115.450 114.554 0.076 0.000 2.635 166 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 166 T C 1.650 176.397 174.700 0.079 0.000 1.040 166 T CA 1.490 63.632 62.100 0.069 0.000 1.156 166 T CB -0.417 68.481 68.868 0.049 0.000 0.863 166 T HN 0.296 nan 8.240 nan 0.000 0.430 167 N N -0.050 118.701 118.700 0.085 0.000 2.244 167 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 167 N C 1.981 177.600 175.510 0.181 0.000 1.016 167 N CA 1.025 54.137 53.050 0.104 0.000 0.866 167 N CB -0.739 37.806 38.487 0.097 0.000 0.980 167 N HN 0.403 nan 8.380 nan 0.000 0.430 168 c N 0.547 119.262 118.600 0.190 0.000 2.419 168 c HA 0.096 4.666 4.570 -0.000 0.000 0.281 168 c C 2.095 176.375 174.090 0.317 0.000 1.336 168 c CA 0.636 57.129 56.329 0.273 0.000 1.770 168 c CB -1.009 41.630 42.510 0.215 0.000 1.929 168 c HN 0.412 nan 8.230 nan 0.000 0.509 169 K N -0.032 120.496 120.400 0.213 0.000 2.432 169 K HA -0.050 4.270 4.320 -0.000 0.000 0.196 169 K C 1.851 178.510 176.600 0.098 0.000 1.038 169 K CA 0.770 57.167 56.287 0.183 0.000 0.986 169 K CB 0.039 32.617 32.500 0.131 0.000 0.782 169 K HN 0.358 nan 8.250 nan 0.000 0.485 170 K N -0.389 120.040 120.400 0.048 0.000 2.217 170 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 170 K C 1.246 177.659 176.600 -0.312 0.000 1.051 170 K CA 1.264 57.467 56.287 -0.140 0.000 0.952 170 K CB 0.045 32.405 32.500 -0.233 0.000 0.736 170 K HN 0.182 nan 8.250 nan 0.000 0.453 171 Y N -2.484 117.717 120.300 -0.164 0.000 2.239 171 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 171 Y C 1.761 177.398 175.900 -0.437 0.000 1.126 171 Y CA 0.801 58.643 58.100 -0.429 0.000 1.128 171 Y CB -0.181 37.825 38.460 -0.756 0.000 1.066 171 Y HN 0.047 nan 8.280 nan 0.000 0.516 172 W N -0.427 121.036 121.300 0.271 0.000 2.539 172 W HA 0.345 5.005 4.660 0.000 0.000 0.281 172 W C 1.658 178.282 176.519 0.174 0.000 1.220 172 W CA 0.985 58.476 57.345 0.243 0.000 1.332 172 W CB -0.345 29.294 29.460 0.298 0.000 1.095 172 W HN 0.269 nan 8.180 nan 0.000 0.571 173 G N 0.780 109.762 108.800 0.303 0.000 2.554 173 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.253 173 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.253 173 G C 0.868 175.893 174.900 0.208 0.000 1.172 173 G CA 1.332 46.548 45.100 0.193 0.000 0.950 173 G HN 0.279 nan 8.290 nan 0.000 0.557 174 T N -0.544 114.108 114.554 0.164 0.000 3.085 174 T HA 0.201 4.551 4.350 -0.000 0.000 0.263 174 T C 1.894 176.681 174.700 0.145 0.000 1.127 174 T CA 1.702 63.880 62.100 0.130 0.000 1.103 174 T CB -0.076 68.840 68.868 0.080 0.000 0.921 174 T HN 0.618 nan 8.240 nan 0.000 0.510 175 K N 0.420 120.946 120.400 0.212 0.000 2.209 175 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 175 K C 0.371 177.145 176.600 0.289 0.000 1.048 175 K CA 0.480 56.886 56.287 0.198 0.000 0.940 175 K CB -0.165 32.503 32.500 0.280 0.000 0.729 175 K HN 0.397 nan 8.250 nan 0.000 0.451 176 I N 2.631 123.385 120.570 0.306 0.000 2.471 176 I HA 0.034 4.204 4.170 -0.000 0.000 0.286 176 I C 0.469 176.684 176.117 0.164 0.000 1.079 176 I CA 0.136 61.586 61.300 0.252 0.000 1.398 176 I CB 0.529 38.670 38.000 0.237 0.000 1.403 176 I HN -0.083 nan 8.210 nan 0.000 0.530 177 K N 4.294 124.777 120.400 0.138 0.000 2.258 177 K HA 0.298 4.618 4.320 -0.000 0.000 0.236 177 K C 0.452 177.095 176.600 0.073 0.000 1.008 177 K CA -0.780 55.562 56.287 0.090 0.000 0.869 177 K CB 1.082 33.626 32.500 0.073 0.000 1.171 177 K HN 0.281 nan 8.250 nan 0.000 0.447 178 D N 0.818 121.249 120.400 0.052 0.000 2.219 178 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 178 D C 0.785 177.110 176.300 0.041 0.000 0.970 178 D CA 0.981 55.007 54.000 0.044 0.000 0.851 178 D CB 0.181 41.001 40.800 0.034 0.000 0.943 178 D HN 0.563 nan 8.370 nan 0.000 0.488 179 A N -0.366 122.477 122.820 0.038 0.000 2.476 179 A HA 0.297 4.617 4.320 -0.000 0.000 0.263 179 A C 0.453 178.064 177.584 0.045 0.000 1.342 179 A CA -0.064 51.993 52.037 0.033 0.000 0.926 179 A CB -0.379 18.629 19.000 0.013 0.000 1.019 179 A HN 0.082 nan 8.150 nan 0.000 0.515 180 M N -0.545 119.088 119.600 0.054 0.000 2.602 180 M HA 0.622 5.102 4.480 -0.000 0.000 0.312 180 M C -0.863 175.461 176.300 0.041 0.000 1.181 180 M CA -0.389 54.941 55.300 0.050 0.000 0.910 180 M CB 2.558 35.198 32.600 0.067 0.000 1.723 180 M HN 0.214 nan 8.290 nan 0.000 0.459 181 I N 0.804 121.395 120.570 0.035 0.000 2.607 181 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 181 I C -1.470 174.678 176.117 0.051 0.000 1.129 181 I CA -0.475 60.846 61.300 0.035 0.000 1.042 181 I CB 1.302 39.314 38.000 0.019 0.000 1.242 181 I HN 0.744 nan 8.210 nan 0.000 0.421 182 c N 6.055 124.677 118.600 0.037 0.000 2.364 182 c HA 0.962 5.532 4.570 -0.000 0.000 0.356 182 c C 0.359 174.456 174.090 0.012 0.000 1.201 182 c CA -0.164 56.196 56.329 0.053 0.000 2.227 182 c CB 0.723 43.267 42.510 0.057 0.000 2.387 182 c HN 0.822 nan 8.230 nan 0.000 0.546 183 A N 1.687 124.533 122.820 0.044 0.000 2.574 183 A HA 0.945 5.265 4.320 -0.000 0.000 0.297 183 A C -0.166 177.434 177.584 0.026 0.000 1.062 183 A CA 0.413 52.426 52.037 -0.040 0.000 0.686 183 A CB 1.089 19.931 19.000 -0.262 0.000 1.285 183 A HN 2.342 nan 8.150 nan 0.000 0.403 184 G N -0.147 108.644 108.800 -0.015 0.000 2.341 184 G HA2 0.554 4.514 3.960 -0.000 0.000 0.196 184 G HA3 0.554 4.514 3.960 -0.000 0.000 0.196 184 G C 0.641 175.511 174.900 -0.049 0.000 1.231 184 G CA 1.306 46.402 45.100 -0.006 0.000 1.155 184 G HN 2.632 nan 8.290 nan 0.000 0.529 185 A N -2.100 120.681 122.820 -0.065 0.000 2.905 185 A HA 0.168 4.488 4.320 -0.000 0.000 0.260 185 A C 1.460 179.025 177.584 -0.032 0.000 1.398 185 A CA 2.481 54.461 52.037 -0.095 0.000 0.840 185 A CB -2.156 16.710 19.000 -0.222 0.000 1.059 185 A HN 2.603 nan 8.150 nan 0.000 0.647 186 S N -2.576 113.115 115.700 -0.015 0.000 2.701 186 S HA 0.521 4.991 4.470 -0.000 0.000 0.242 186 S C 1.731 176.334 174.600 0.004 0.000 1.025 186 S CA 1.078 59.277 58.200 -0.002 0.000 1.016 186 S CB 0.585 63.783 63.200 -0.002 0.000 0.977 186 S HN 2.464 nan 8.310 nan 0.000 0.546 187 G N 0.658 109.460 108.800 0.004 0.000 2.192 187 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.193 187 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.193 187 G C -0.003 174.903 174.900 0.009 0.000 0.999 187 G CA -0.006 45.099 45.100 0.008 0.000 0.659 187 G HN 1.537 nan 8.290 nan 0.000 0.503 188 V N -2.928 116.992 119.914 0.010 0.000 3.141 188 V HA 0.993 5.113 4.120 -0.000 0.000 0.312 188 V C -0.206 175.900 176.094 0.021 0.000 1.157 188 V CA -0.272 62.036 62.300 0.015 0.000 1.041 188 V CB 1.856 33.688 31.823 0.015 0.000 1.071 188 V HN 1.404 nan 8.190 nan 0.000 0.441 189 S N 0.217 115.933 115.700 0.027 0.000 2.560 189 S HA 0.544 5.013 4.470 -0.000 0.000 0.283 189 S C -0.590 174.028 174.600 0.029 0.000 1.141 189 S CA -0.321 57.899 58.200 0.033 0.000 0.902 189 S CB 1.815 65.029 63.200 0.024 0.000 1.104 189 S HN 1.235 nan 8.310 nan 0.000 0.454 190 S N 2.054 117.773 115.700 0.032 0.000 2.579 190 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 190 S C -0.095 174.489 174.600 -0.027 0.000 1.345 190 S CA -0.254 57.946 58.200 -0.001 0.000 1.031 190 S CB 0.747 63.920 63.200 -0.045 0.000 0.892 190 S HN 0.782 nan 8.310 nan 0.000 0.529 191 c N 2.235 120.821 118.600 -0.023 0.000 3.285 191 c HA 0.560 5.130 4.570 -0.000 0.000 0.320 191 c C -0.585 173.494 174.090 -0.019 0.000 1.411 191 c CA -0.981 55.339 56.329 -0.015 0.000 1.429 191 c CB 1.004 43.514 42.510 -0.000 0.000 1.812 191 c HN 0.895 nan 8.230 nan 0.000 0.454 192 M N 2.395 121.989 119.600 -0.010 0.000 2.274 192 M HA 0.286 4.766 4.480 -0.000 0.000 0.377 192 M C 1.330 177.624 176.300 -0.009 0.000 1.428 192 M CA 2.174 57.468 55.300 -0.009 0.000 0.907 192 M CB -0.465 32.135 32.600 -0.001 0.000 1.974 192 M HN 1.135 nan 8.290 nan 0.000 0.479 193 G N 1.635 110.428 108.800 -0.012 0.000 2.234 193 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 193 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 193 G C 0.700 175.594 174.900 -0.011 0.000 0.997 193 G CA 0.150 45.245 45.100 -0.009 0.000 0.623 193 G HN 0.685 nan 8.290 nan 0.000 0.514 194 D N 1.163 121.553 120.400 -0.017 0.000 2.323 194 D HA 0.119 4.759 4.640 -0.000 0.000 0.209 194 D C 1.408 177.695 176.300 -0.023 0.000 0.973 194 D CA 0.890 54.880 54.000 -0.016 0.000 0.874 194 D CB 0.009 40.801 40.800 -0.013 0.000 0.930 194 D HN 0.437 nan 8.370 nan 0.000 0.521 195 S N -0.399 115.281 115.700 -0.033 0.000 2.558 195 S HA 0.286 4.756 4.470 -0.000 0.000 0.291 195 S C 1.637 176.230 174.600 -0.012 0.000 1.306 195 S CA 0.551 58.729 58.200 -0.036 0.000 1.056 195 S CB 1.084 64.267 63.200 -0.029 0.000 0.836 195 S HN 0.456 nan 8.310 nan 0.000 0.504 196 G N 1.722 110.520 108.800 -0.003 0.000 2.304 196 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 196 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 196 G C 0.488 175.405 174.900 0.028 0.000 1.014 196 G CA 0.109 45.219 45.100 0.017 0.000 0.619 196 G HN 1.157 nan 8.290 nan 0.000 0.525 197 G N 0.681 109.496 108.800 0.025 0.000 2.653 197 G HA2 0.573 4.533 3.960 -0.000 0.000 0.265 197 G HA3 0.573 4.533 3.960 -0.000 0.000 0.265 197 G C -2.128 172.805 174.900 0.056 0.000 1.237 197 G CA -0.257 44.861 45.100 0.030 0.000 0.946 197 G HN 0.338 nan 8.290 nan 0.000 0.522 198 P HA 0.336 nan 4.420 nan 0.000 0.278 198 P C -0.874 176.448 177.300 0.036 0.000 1.238 198 P CA -0.442 62.677 63.100 0.033 0.000 0.794 198 P CB 1.480 33.169 31.700 -0.018 0.000 0.955 199 L N 4.423 125.655 121.223 0.015 0.000 2.427 199 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 199 L C -0.845 176.009 176.870 -0.027 0.000 0.989 199 L CA -0.721 54.076 54.840 -0.072 0.000 0.865 199 L CB 1.156 43.038 42.059 -0.295 0.000 1.209 199 L HN 0.196 nan 8.230 nan 0.000 0.430 200 V N 0.889 120.803 119.914 0.001 0.000 2.815 200 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 200 V C -0.472 175.782 176.094 0.267 0.000 1.064 200 V CA -0.686 61.693 62.300 0.130 0.000 0.952 200 V CB 1.559 33.459 31.823 0.129 0.000 1.020 200 V HN 0.757 nan 8.190 nan 0.000 0.439 201 C N 3.806 123.288 119.300 0.304 0.000 2.431 201 C HA 0.584 5.044 4.460 -0.000 0.000 0.321 201 C C -0.014 175.008 174.990 0.053 0.000 1.202 201 C CA -1.123 58.023 59.018 0.212 0.000 1.398 201 C CB 1.351 29.124 27.740 0.055 0.000 2.047 201 C HN 1.045 nan 8.230 nan 0.000 0.465 202 K N 1.703 121.907 120.400 -0.327 0.000 2.349 202 K HA 0.556 4.876 4.320 -0.000 0.000 0.288 202 K C -0.691 175.707 176.600 -0.337 0.000 1.058 202 K CA -0.214 55.644 56.287 -0.714 0.000 0.953 202 K CB 0.739 32.489 32.500 -1.250 0.000 0.997 202 K HN 0.496 nan 8.250 nan 0.000 0.477 203 K N 3.260 123.508 120.400 -0.253 0.000 2.541 203 K HA 0.175 4.495 4.320 -0.000 0.000 0.250 203 K C -0.853 175.666 176.600 -0.135 0.000 0.950 203 K CA -0.323 55.875 56.287 -0.149 0.000 0.805 203 K CB 0.702 33.149 32.500 -0.088 0.000 1.166 203 K HN 0.658 nan 8.250 nan 0.000 0.430 204 N N 3.313 121.942 118.700 -0.118 0.000 2.725 204 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 204 N C 0.595 176.036 175.510 -0.115 0.000 1.103 204 N CA 1.776 54.769 53.050 -0.095 0.000 0.707 204 N CB -1.313 37.136 38.487 -0.064 0.000 1.043 204 N HN 1.142 nan 8.380 nan 0.000 0.553 205 G N -2.311 106.385 108.800 -0.174 0.000 2.241 205 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.244 205 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.244 205 G C 0.153 174.914 174.900 -0.231 0.000 0.998 205 G CA 0.760 45.746 45.100 -0.190 0.000 0.621 205 G HN 1.237 nan 8.290 nan 0.000 0.519 206 A N -0.625 122.076 122.820 -0.198 0.000 2.337 206 A HA 0.705 5.025 4.320 -0.000 0.000 0.331 206 A C -0.363 177.109 177.584 -0.188 0.000 1.137 206 A CA -0.582 51.367 52.037 -0.146 0.000 0.807 206 A CB 0.726 19.711 19.000 -0.025 0.000 1.250 206 A HN 0.651 nan 8.150 nan 0.000 0.468 207 W N 0.610 121.905 121.300 -0.008 0.000 2.238 207 W HA 0.491 5.151 4.660 -0.000 0.000 0.321 207 W C 0.831 177.345 176.519 -0.008 0.000 1.293 207 W CA 0.529 57.869 57.345 -0.010 0.000 1.204 207 W CB 1.206 30.660 29.460 -0.009 0.000 1.167 207 W HN 0.693 nan 8.180 nan 0.000 0.553 208 T N 3.463 118.154 114.554 0.228 0.000 2.893 208 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 208 T C -1.299 173.473 174.700 0.119 0.000 1.027 208 T CA -0.991 61.186 62.100 0.127 0.000 0.988 208 T CB 0.841 69.748 68.868 0.065 0.000 1.043 208 T HN 0.281 nan 8.240 nan 0.000 0.461 209 L N 5.795 127.071 121.223 0.088 0.000 2.369 209 L HA 0.402 4.742 4.340 -0.000 0.000 0.279 209 L C 0.644 177.547 176.870 0.054 0.000 1.108 209 L CA 0.516 55.397 54.840 0.069 0.000 0.852 209 L CB 0.669 42.766 42.059 0.063 0.000 1.169 209 L HN 0.693 nan 8.230 nan 0.000 0.452 210 V N 4.037 123.973 119.914 0.037 0.000 3.523 210 V HA 0.469 4.589 4.120 -0.000 0.000 0.255 210 V C 0.879 176.979 176.094 0.011 0.000 1.226 210 V CA 0.578 62.889 62.300 0.018 0.000 1.092 210 V CB 0.181 32.000 31.823 -0.006 0.000 0.817 210 V HN 0.848 nan 8.190 nan 0.000 0.458 211 G N -0.327 108.477 108.800 0.008 0.000 2.696 211 G HA2 0.709 4.669 3.960 -0.000 0.000 0.295 211 G HA3 0.709 4.669 3.960 -0.000 0.000 0.295 211 G C -1.781 173.197 174.900 0.129 0.000 1.398 211 G CA -0.517 44.615 45.100 0.053 0.000 0.920 211 G HN 0.019 nan 8.290 nan 0.000 0.492 212 I N 0.978 121.654 120.570 0.176 0.000 2.406 212 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 212 I C 0.302 176.513 176.117 0.156 0.000 0.999 212 I CA -0.872 60.519 61.300 0.152 0.000 1.124 212 I CB 2.265 40.318 38.000 0.089 0.000 1.289 212 I HN 0.234 nan 8.210 nan 0.000 0.441 213 V N 5.689 125.685 119.914 0.137 0.000 2.539 213 V HA -0.080 4.040 4.120 -0.000 0.000 0.294 213 V C 0.818 176.811 176.094 -0.168 0.000 0.994 213 V CA 0.757 62.968 62.300 -0.147 0.000 1.169 213 V CB -0.001 31.786 31.823 -0.060 0.000 0.898 213 V HN 0.962 nan 8.190 nan 0.000 0.471 214 S N 4.959 120.474 115.700 -0.309 0.000 3.049 214 S HA 0.447 4.917 4.470 -0.000 0.000 0.182 214 S C 0.066 174.633 174.600 -0.055 0.000 0.725 214 S CA 0.078 58.194 58.200 -0.140 0.000 0.811 214 S CB 0.532 63.711 63.200 -0.035 0.000 0.801 214 S HN 0.892 nan 8.310 nan 0.000 0.627 215 W N -0.539 120.561 121.300 -0.333 0.000 2.940 215 W HA 0.666 5.326 4.660 -0.000 0.000 0.394 215 W C -0.090 176.204 176.519 -0.376 0.000 1.155 215 W CA -0.397 56.764 57.345 -0.308 0.000 1.165 215 W CB 0.232 29.510 29.460 -0.303 0.000 1.492 215 W HN 0.676 nan 8.180 nan 0.000 0.593 216 G N 0.109 108.901 108.800 -0.012 0.000 2.356 216 G HA2 0.278 4.238 3.960 -0.000 0.000 0.281 216 G HA3 0.278 4.238 3.960 -0.000 0.000 0.281 216 G C -1.133 173.857 174.900 0.150 0.000 1.246 216 G CA -0.294 44.682 45.100 -0.208 0.000 0.889 216 G HN 0.737 nan 8.290 nan 0.000 0.486 217 S N -0.118 115.795 115.700 0.355 0.000 2.593 217 S HA 0.232 4.702 4.470 -0.000 0.000 0.300 217 S C 1.949 176.675 174.600 0.209 0.000 1.267 217 S CA 1.032 59.468 58.200 0.393 0.000 1.065 217 S CB 0.491 63.853 63.200 0.271 0.000 0.807 217 S HN 1.933 nan 8.310 nan 0.000 0.499 218 S N 3.049 118.869 115.700 0.200 0.000 2.515 218 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 218 S C 1.589 176.238 174.600 0.083 0.000 0.987 218 S CA 1.206 59.477 58.200 0.117 0.000 0.936 218 S CB -0.324 62.940 63.200 0.106 0.000 0.766 218 S HN 0.856 nan 8.310 nan 0.000 0.528 219 T N -1.204 113.404 114.554 0.089 0.000 3.001 219 T HA 0.166 4.516 4.350 -0.000 0.000 0.251 219 T C 0.711 175.445 174.700 0.058 0.000 1.040 219 T CA 0.675 62.814 62.100 0.065 0.000 0.985 219 T CB -0.976 67.931 68.868 0.065 0.000 1.011 219 T HN 0.616 nan 8.240 nan 0.000 0.509 220 c N 2.718 121.359 118.600 0.068 0.000 4.397 220 c HA -0.136 4.434 4.570 -0.000 0.000 0.291 220 c C 0.867 174.987 174.090 0.049 0.000 1.408 220 c CA 0.304 56.664 56.329 0.052 0.000 1.971 220 c CB -3.508 39.021 42.510 0.031 0.000 1.258 220 c HN 0.893 nan 8.230 nan 0.000 0.795 221 S N 1.111 116.847 115.700 0.060 0.000 2.593 221 S HA 0.202 4.672 4.470 -0.000 0.000 0.300 221 S C 1.327 175.947 174.600 0.034 0.000 1.267 221 S CA 1.059 59.287 58.200 0.047 0.000 1.065 221 S CB 0.777 64.009 63.200 0.054 0.000 0.807 221 S HN 1.216 nan 8.310 nan 0.000 0.499 222 T N 1.583 116.151 114.554 0.022 0.000 3.219 222 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 222 T C 0.903 175.604 174.700 0.002 0.000 1.099 222 T CA 0.328 62.436 62.100 0.013 0.000 0.988 222 T CB -0.277 68.599 68.868 0.014 0.000 0.999 222 T HN 0.522 nan 8.240 nan 0.000 0.550 223 S N 0.202 115.904 115.700 0.003 0.000 2.603 223 S HA 0.218 4.688 4.470 -0.000 0.000 0.232 223 S C 0.389 174.961 174.600 -0.046 0.000 1.016 223 S CA -0.534 57.667 58.200 0.002 0.000 0.976 223 S CB 0.579 63.802 63.200 0.039 0.000 0.921 223 S HN 0.502 nan 8.310 nan 0.000 0.516 224 T N 5.036 119.543 114.554 -0.080 0.000 2.859 224 T HA 0.459 4.808 4.350 -0.000 0.000 0.281 224 T C -2.900 171.666 174.700 -0.222 0.000 1.005 224 T CA -1.709 60.253 62.100 -0.230 0.000 1.025 224 T CB 1.587 70.431 68.868 -0.039 0.000 0.977 224 T HN -0.014 nan 8.240 nan 0.000 0.458 225 P HA 0.262 nan 4.420 nan 0.000 0.276 225 P C 0.190 177.542 177.300 0.085 0.000 1.230 225 P CA -0.228 62.782 63.100 -0.150 0.000 0.776 225 P CB 0.467 31.998 31.700 -0.282 0.000 0.888 226 G N 1.715 110.543 108.800 0.045 0.000 2.507 226 G HA2 0.459 4.419 3.960 -0.000 0.000 0.271 226 G HA3 0.459 4.419 3.960 -0.000 0.000 0.271 226 G C -0.807 173.943 174.900 -0.250 0.000 1.189 226 G CA -0.466 44.558 45.100 -0.126 0.000 0.859 226 G HN 0.368 nan 8.290 nan 0.000 0.542 227 V N 1.275 120.725 119.914 -0.774 0.000 2.448 227 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 227 V C -1.110 174.529 176.094 -0.758 0.000 1.025 227 V CA -0.678 61.109 62.300 -0.854 0.000 0.859 227 V CB 0.719 31.436 31.823 -1.844 0.000 0.988 227 V HN 0.608 nan 8.190 nan 0.000 0.431 228 Y N 1.732 121.845 120.300 -0.312 0.000 2.524 228 Y HA 0.757 5.307 4.550 -0.000 0.000 0.344 228 Y C 0.498 176.339 175.900 -0.100 0.000 1.012 228 Y CA -1.029 56.971 58.100 -0.166 0.000 1.068 228 Y CB 1.805 40.200 38.460 -0.107 0.000 1.249 228 Y HN 0.716 nan 8.280 nan 0.000 0.468 229 A N 2.376 125.254 122.820 0.097 0.000 2.450 229 A HA 0.372 4.692 4.320 -0.000 0.000 0.255 229 A C 0.194 177.826 177.584 0.079 0.000 1.096 229 A CA -0.572 51.506 52.037 0.067 0.000 0.778 229 A CB 0.039 19.071 19.000 0.053 0.000 1.031 229 A HN 0.811 nan 8.150 nan 0.000 0.494 230 R N 3.351 123.886 120.500 0.058 0.000 2.272 230 R HA 0.274 4.613 4.340 -0.000 0.000 0.334 230 R C 0.454 176.785 176.300 0.051 0.000 1.117 230 R CA -0.315 55.815 56.100 0.049 0.000 0.966 230 R CB 0.184 30.508 30.300 0.040 0.000 1.049 230 R HN 0.572 nan 8.270 nan 0.000 0.477 231 V N 3.236 123.184 119.914 0.057 0.000 2.469 231 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 231 V C 2.129 178.263 176.094 0.067 0.000 1.064 231 V CA 2.113 64.454 62.300 0.069 0.000 1.066 231 V CB -0.322 31.543 31.823 0.071 0.000 0.667 231 V HN 0.816 nan 8.190 nan 0.000 0.461 232 T N -0.342 114.244 114.554 0.052 0.000 2.881 232 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 232 T C 1.643 176.373 174.700 0.050 0.000 1.068 232 T CA 1.542 63.669 62.100 0.046 0.000 1.131 232 T CB -0.161 68.727 68.868 0.032 0.000 0.871 232 T HN 0.580 nan 8.240 nan 0.000 0.479 233 A N -0.393 122.459 122.820 0.052 0.000 2.303 233 A HA 0.442 4.762 4.320 -0.000 0.000 0.217 233 A C 1.658 179.280 177.584 0.063 0.000 1.205 233 A CA 0.123 52.190 52.037 0.050 0.000 0.875 233 A CB 0.132 19.154 19.000 0.036 0.000 0.910 233 A HN 0.506 nan 8.150 nan 0.000 0.501 234 L N -1.725 119.551 121.223 0.089 0.000 2.920 234 L HA 0.182 4.522 4.340 -0.000 0.000 0.257 234 L C 1.846 178.851 176.870 0.226 0.000 1.150 234 L CA 0.096 55.019 54.840 0.138 0.000 0.959 234 L CB 0.440 42.561 42.059 0.104 0.000 1.321 234 L HN 0.148 nan 8.230 nan 0.000 0.555 235 V N 0.997 121.000 119.914 0.149 0.000 2.515 235 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 235 V C 1.882 178.048 176.094 0.120 0.000 1.058 235 V CA 2.160 64.537 62.300 0.128 0.000 1.064 235 V CB -0.195 31.677 31.823 0.080 0.000 0.675 235 V HN 0.513 nan 8.190 nan 0.000 0.461 236 N N -0.800 117.974 118.700 0.124 0.000 2.223 236 N HA -0.223 4.516 4.740 -0.000 0.000 0.185 236 N C 1.335 176.930 175.510 0.142 0.000 1.016 236 N CA 1.823 54.935 53.050 0.104 0.000 0.863 236 N CB -0.379 38.160 38.487 0.087 0.000 0.983 236 N HN 0.792 nan 8.380 nan 0.000 0.429 237 W N 0.939 122.246 121.300 0.011 0.000 2.381 237 W HA -0.094 4.567 4.660 0.000 0.000 0.301 237 W C 1.590 178.116 176.519 0.010 0.000 1.205 237 W CA 0.869 58.220 57.345 0.011 0.000 1.285 237 W CB -0.377 29.090 29.460 0.012 0.000 1.133 237 W HN -0.209 nan 8.180 nan 0.000 0.521 238 V N 0.801 120.724 119.914 0.015 0.000 2.343 238 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 238 V C 2.232 178.177 176.094 -0.249 0.000 1.051 238 V CA 2.219 64.357 62.300 -0.271 0.000 1.036 238 V CB -1.230 30.588 31.823 -0.009 0.000 0.654 238 V HN 0.136 nan 8.190 nan 0.000 0.451 239 Q N -0.459 119.272 119.800 -0.114 0.000 2.364 239 Q HA -0.179 4.161 4.340 -0.000 0.000 0.207 239 Q C 2.117 178.046 176.000 -0.118 0.000 0.970 239 Q CA 1.408 57.157 55.803 -0.090 0.000 0.888 239 Q CB -0.216 28.504 28.738 -0.030 0.000 0.951 239 Q HN 0.694 nan 8.270 nan 0.000 0.469 240 Q N -2.030 117.671 119.800 -0.164 0.000 2.297 240 Q HA 0.053 4.393 4.340 -0.000 0.000 0.203 240 Q C 1.603 177.466 176.000 -0.228 0.000 0.931 240 Q CA 1.267 56.981 55.803 -0.149 0.000 0.885 240 Q CB 0.302 28.989 28.738 -0.085 0.000 0.991 240 Q HN 0.281 nan 8.270 nan 0.000 0.498 241 T N 0.327 114.636 114.554 -0.408 0.000 2.812 241 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 241 T C 1.429 175.965 174.700 -0.273 0.000 1.042 241 T CA 0.816 62.647 62.100 -0.449 0.000 1.140 241 T CB -0.075 68.272 68.868 -0.868 0.000 0.870 241 T HN 0.094 nan 8.240 nan 0.000 0.445 242 L N 1.019 122.098 121.223 -0.239 0.000 2.027 242 L HA 0.092 4.432 4.340 -0.000 0.000 0.206 242 L C 2.800 179.607 176.870 -0.106 0.000 1.074 242 L CA 1.458 56.209 54.840 -0.148 0.000 0.745 242 L CB -0.812 41.170 42.059 -0.127 0.000 0.898 242 L HN 0.204 nan 8.230 nan 0.000 0.433 243 A N -0.689 122.071 122.820 -0.100 0.000 1.902 243 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 243 A C 2.438 179.983 177.584 -0.066 0.000 1.181 243 A CA 1.845 53.841 52.037 -0.069 0.000 0.623 243 A CB -0.977 17.989 19.000 -0.057 0.000 0.818 243 A HN 0.403 nan 8.150 nan 0.000 0.443 244 A N 0.473 123.245 122.820 -0.080 0.000 1.828 244 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 244 A C 1.343 178.894 177.584 -0.056 0.000 1.203 244 A CA 1.148 53.149 52.037 -0.061 0.000 0.614 244 A CB -0.650 18.311 19.000 -0.065 0.000 0.844 244 A HN 0.660 nan 8.150 nan 0.000 0.445 245 N N 0.000 118.660 118.700 -0.067 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667