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 2cnk_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.589 177.584 0.008 0.000 1.274 175 A CA 0.000 52.041 52.037 0.007 0.000 0.836 175 A CB 0.000 19.005 19.000 0.007 0.000 0.831 176 S N -0.340 115.365 115.700 0.008 0.000 2.550 176 S HA 0.969 5.439 4.470 -0.000 0.000 0.270 176 S C -0.206 174.399 174.600 0.008 0.000 1.145 176 S CA -0.071 58.134 58.200 0.008 0.000 0.852 176 S CB 1.421 64.625 63.200 0.007 0.000 1.119 176 S HN 2.565 nan 8.310 nan 0.000 0.465 177 G N -0.345 108.460 108.800 0.009 0.000 2.645 177 G HA2 0.570 4.530 3.960 -0.000 0.000 0.292 177 G HA3 0.570 4.530 3.960 -0.000 0.000 0.292 177 G C 0.303 175.208 174.900 0.008 0.000 1.415 177 G CA -0.142 44.963 45.100 0.008 0.000 0.785 177 G HN 1.676 nan 8.290 nan 0.000 0.483 178 V N -2.299 117.620 119.914 0.008 0.000 3.406 178 V HA 0.205 4.324 4.120 -0.000 0.000 0.263 178 V C 0.949 177.049 176.094 0.009 0.000 1.172 178 V CA 1.856 64.160 62.300 0.007 0.000 1.140 178 V CB -0.143 31.684 31.823 0.006 0.000 0.784 178 V HN 0.590 nan 8.190 nan 0.000 0.467 179 D N 0.292 120.699 120.400 0.011 0.000 2.538 179 D HA 0.188 4.827 4.640 -0.000 0.000 0.231 179 D C 0.086 176.398 176.300 0.019 0.000 1.229 179 D CA -0.028 53.980 54.000 0.014 0.000 0.828 179 D CB -0.090 40.718 40.800 0.013 0.000 1.035 179 D HN 0.730 nan 8.370 nan 0.000 0.495 180 D N -0.966 119.446 120.400 0.020 0.000 2.552 180 D HA 0.324 4.964 4.640 -0.000 0.000 0.239 180 D C -0.450 175.870 176.300 0.033 0.000 1.139 180 D CA -0.564 53.453 54.000 0.027 0.000 0.914 180 D CB 1.281 42.095 40.800 0.023 0.000 1.461 180 D HN -0.183 nan 8.370 nan 0.000 0.462 181 D N -0.036 120.394 120.400 0.049 0.000 2.737 181 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 181 D C -0.396 175.935 176.300 0.051 0.000 1.157 181 D CA 0.371 54.410 54.000 0.065 0.000 0.694 181 D CB -0.651 40.177 40.800 0.047 0.000 1.021 181 D HN 0.314 nan 8.370 nan 0.000 0.420 182 M N 0.244 119.877 119.600 0.055 0.000 2.243 182 M HA 0.335 4.814 4.480 -0.000 0.000 0.341 182 M C 1.895 178.147 176.300 -0.080 0.000 1.130 182 M CA 0.502 55.804 55.300 0.003 0.000 1.162 182 M CB 0.477 33.085 32.600 0.012 0.000 1.497 182 M HN 0.219 nan 8.290 nan 0.000 0.456 183 A N 2.699 125.455 122.820 -0.106 0.000 1.877 183 A HA -0.077 4.242 4.320 -0.000 0.000 0.216 183 A C 0.762 178.149 177.584 -0.327 0.000 1.186 183 A CA 1.020 52.952 52.037 -0.175 0.000 0.620 183 A CB -0.388 18.552 19.000 -0.101 0.000 0.822 183 A HN 0.790 nan 8.150 nan 0.000 0.443 184 C N 1.614 120.781 119.300 -0.222 0.000 2.246 184 C HA 0.473 4.933 4.460 -0.000 0.000 0.329 184 C C -0.186 174.706 174.990 -0.163 0.000 1.221 184 C CA -1.140 57.757 59.018 -0.202 0.000 1.697 184 C CB -1.203 26.486 27.740 -0.085 0.000 2.312 184 C HN 0.463 nan 8.230 nan 0.000 0.509 185 H N 2.810 121.883 119.070 0.005 0.000 2.803 185 H HA 0.348 4.904 4.556 -0.000 0.000 0.330 185 H C 0.037 175.369 175.328 0.007 0.000 1.057 185 H CA 0.544 56.596 56.048 0.006 0.000 1.458 185 H CB 0.594 30.359 29.762 0.004 0.000 1.470 185 H HN 0.629 nan 8.280 nan 0.000 0.560 186 K N 2.695 123.177 120.400 0.136 0.000 2.480 186 K HA 0.565 4.885 4.320 -0.000 0.000 0.258 186 K C -0.237 176.403 176.600 0.066 0.000 0.990 186 K CA -0.847 55.487 56.287 0.080 0.000 0.857 186 K CB 2.778 35.310 32.500 0.054 0.000 1.384 186 K HN 0.549 nan 8.250 nan 0.000 0.446 187 I N -1.959 118.642 120.570 0.053 0.000 2.892 187 I HA 0.573 4.742 4.170 -0.000 0.000 0.306 187 I C -2.617 173.532 176.117 0.053 0.000 1.078 187 I CA -2.655 58.674 61.300 0.047 0.000 1.032 187 I CB 1.476 39.499 38.000 0.039 0.000 1.229 187 I HN 0.298 nan 8.210 nan 0.000 0.435 188 P HA 0.099 nan 4.420 nan 0.000 0.269 188 P C 0.932 178.284 177.300 0.087 0.000 1.209 188 P CA -0.577 62.561 63.100 0.064 0.000 0.776 188 P CB 1.023 32.762 31.700 0.064 0.000 0.876 189 V N -0.528 119.436 119.914 0.084 0.000 2.970 189 V HA -0.082 4.038 4.120 -0.000 0.000 0.260 189 V C 1.131 177.333 176.094 0.181 0.000 1.100 189 V CA 1.398 63.767 62.300 0.114 0.000 1.122 189 V CB -0.829 31.044 31.823 0.082 0.000 0.721 189 V HN 0.378 nan 8.190 nan 0.000 0.483 190 E N 1.187 121.468 120.200 0.136 0.000 2.479 190 E HA 0.405 4.755 4.350 -0.000 0.000 0.193 190 E C 1.114 177.895 176.600 0.300 0.000 1.049 190 E CA 0.622 57.099 56.400 0.129 0.000 0.870 190 E CB 0.485 30.196 29.700 0.018 0.000 0.944 190 E HN 0.766 nan 8.360 nan 0.000 0.492 191 A N 1.466 124.437 122.820 0.252 0.000 2.366 191 A HA 0.182 4.502 4.320 -0.000 0.000 0.249 191 A C 0.254 177.970 177.584 0.220 0.000 1.084 191 A CA -0.074 52.087 52.037 0.207 0.000 0.794 191 A CB 0.238 19.304 19.000 0.110 0.000 1.034 191 A HN 0.213 nan 8.150 nan 0.000 0.491 192 D N -1.536 118.938 120.400 0.123 0.000 3.017 192 D HA -0.149 4.491 4.640 -0.000 0.000 0.220 192 D C -0.830 175.397 176.300 -0.121 0.000 1.141 192 D CA 1.335 55.327 54.000 -0.013 0.000 0.848 192 D CB -1.668 39.075 40.800 -0.095 0.000 1.102 192 D HN 0.398 nan 8.370 nan 0.000 0.427 193 F N 0.115 120.050 119.950 -0.024 0.000 2.492 193 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 193 F C 0.460 176.186 175.800 -0.124 0.000 1.079 193 F CA -0.892 57.032 58.000 -0.127 0.000 0.967 193 F CB 1.844 40.780 39.000 -0.106 0.000 1.169 193 F HN -0.104 nan 8.300 nan 0.000 0.472 194 L N 3.576 124.748 121.223 -0.084 0.000 2.438 194 L HA 0.551 4.890 4.340 -0.000 0.000 0.270 194 L C -1.951 174.806 176.870 -0.188 0.000 0.972 194 L CA -0.531 54.309 54.840 -0.000 0.000 0.831 194 L CB 1.345 43.468 42.059 0.106 0.000 1.273 194 L HN 0.500 nan 8.230 nan 0.000 0.405 195 Y N 3.922 124.257 120.300 0.058 0.000 2.328 195 Y HA 0.654 5.203 4.550 -0.000 0.000 0.333 195 Y C 0.337 176.152 175.900 -0.141 0.000 0.958 195 Y CA -0.793 57.229 58.100 -0.130 0.000 1.167 195 Y CB 1.945 40.231 38.460 -0.290 0.000 1.151 195 Y HN 0.611 nan 8.280 nan 0.000 0.470 196 A N 4.416 127.245 122.820 0.016 0.000 2.444 196 A HA 0.520 4.840 4.320 -0.000 0.000 0.332 196 A C -1.316 176.279 177.584 0.019 0.000 1.430 196 A CA -0.498 51.621 52.037 0.138 0.000 0.975 196 A CB -0.633 18.566 19.000 0.332 0.000 1.147 196 A HN 0.685 nan 8.150 nan 0.000 0.524 197 Y N 1.295 121.577 120.300 -0.030 0.000 2.309 197 Y HA 0.201 4.751 4.550 -0.000 0.000 0.327 197 Y C 1.896 177.338 175.900 -0.762 0.000 1.172 197 Y CA 0.597 58.557 58.100 -0.234 0.000 1.280 197 Y CB 1.419 39.801 38.460 -0.129 0.000 1.234 197 Y HN 0.775 nan 8.280 nan 0.000 0.512 198 S N -0.318 114.923 115.700 -0.766 0.000 2.453 198 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 198 S C 0.720 175.057 174.600 -0.437 0.000 1.005 198 S CA 0.944 58.432 58.200 -1.186 0.000 0.949 198 S CB -0.043 62.872 63.200 -0.474 0.000 0.774 198 S HN 0.681 nan 8.310 nan 0.000 0.510 199 T N 0.095 114.525 114.554 -0.206 0.000 2.816 199 T HA 0.658 5.008 4.350 -0.000 0.000 0.299 199 T C -0.891 173.757 174.700 -0.086 0.000 1.230 199 T CA -0.243 61.803 62.100 -0.088 0.000 1.007 199 T CB 1.422 70.281 68.868 -0.016 0.000 1.289 199 T HN 0.482 nan 8.240 nan 0.000 0.508 200 A N 2.594 125.361 122.820 -0.089 0.000 2.425 200 A HA 0.605 4.925 4.320 -0.000 0.000 0.242 200 A C -2.423 175.162 177.584 0.002 0.000 1.077 200 A CA -0.953 51.031 52.037 -0.089 0.000 0.781 200 A CB -0.679 18.194 19.000 -0.211 0.000 1.020 200 A HN 0.631 nan 8.150 nan 0.000 0.494 201 P HA 0.249 nan 4.420 nan 0.000 0.264 201 P C 0.968 178.291 177.300 0.038 0.000 1.193 201 P CA 1.938 64.987 63.100 -0.086 0.000 0.763 201 P CB 0.566 32.194 31.700 -0.120 0.000 0.810 202 G N 1.037 109.795 108.800 -0.070 0.000 2.176 202 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 202 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 202 G C -0.235 174.494 174.900 -0.285 0.000 0.979 202 G CA -0.282 44.716 45.100 -0.171 0.000 0.641 202 G HN 0.433 nan 8.290 nan 0.000 0.530 203 Y N -0.587 119.621 120.300 -0.154 0.000 2.496 203 Y HA 0.698 5.248 4.550 -0.000 0.000 0.331 203 Y C 0.935 176.743 175.900 -0.152 0.000 1.140 203 Y CA -1.308 56.721 58.100 -0.118 0.000 1.166 203 Y CB 0.699 39.150 38.460 -0.015 0.000 1.249 203 Y HN 0.149 nan 8.280 nan 0.000 0.479 204 Y N 0.091 120.391 120.300 0.001 0.000 2.330 204 Y HA 0.250 4.800 4.550 -0.000 0.000 0.341 204 Y C 0.666 176.425 175.900 -0.235 0.000 1.278 204 Y CA 0.441 58.423 58.100 -0.196 0.000 1.453 204 Y CB 0.825 39.056 38.460 -0.381 0.000 1.342 204 Y HN 0.413 nan 8.280 nan 0.000 0.590 205 S N 1.057 116.651 115.700 -0.176 0.000 2.500 205 S HA 0.473 4.942 4.470 -0.000 0.000 0.301 205 S C -1.609 172.698 174.600 -0.488 0.000 1.092 205 S CA -0.769 57.300 58.200 -0.219 0.000 1.030 205 S CB 0.356 63.488 63.200 -0.114 0.000 1.031 205 S HN 0.512 nan 8.310 nan 0.000 0.483 206 W N 3.109 124.116 121.300 -0.488 0.000 2.438 206 W HA 0.667 5.327 4.660 -0.001 0.000 0.324 206 W C 0.535 176.546 176.519 -0.847 0.000 1.119 206 W CA -0.720 56.104 57.345 -0.868 0.000 1.221 206 W CB 0.906 29.239 29.460 -1.879 0.000 1.253 206 W HN 0.582 nan 8.180 nan 0.000 0.555 207 R N 2.985 123.314 120.500 -0.284 0.000 2.538 207 R HA 0.215 4.555 4.340 -0.000 0.000 0.292 207 R C -0.912 175.413 176.300 0.041 0.000 1.008 207 R CA -0.692 55.329 56.100 -0.132 0.000 0.896 207 R CB 1.106 31.368 30.300 -0.064 0.000 1.187 207 R HN 0.552 nan 8.270 nan 0.000 0.440 208 N N 2.266 121.061 118.700 0.158 0.000 2.430 208 N HA -0.034 4.705 4.740 -0.000 0.000 0.265 208 N C 0.571 176.165 175.510 0.140 0.000 1.100 208 N CA 0.269 53.459 53.050 0.232 0.000 0.961 208 N CB 1.509 40.194 38.487 0.329 0.000 1.075 208 N HN 0.783 nan 8.380 nan 0.000 0.478 209 S N 3.265 119.033 115.700 0.113 0.000 2.488 209 S HA -0.163 4.307 4.470 -0.000 0.000 0.246 209 S C 1.404 176.047 174.600 0.072 0.000 0.992 209 S CA 0.995 59.240 58.200 0.076 0.000 0.963 209 S CB 0.097 63.334 63.200 0.063 0.000 0.754 209 S HN 0.754 nan 8.310 nan 0.000 0.519 210 K N 0.577 121.030 120.400 0.088 0.000 2.325 210 K HA 0.083 4.403 4.320 -0.000 0.000 0.203 210 K C 0.599 177.249 176.600 0.082 0.000 1.128 210 K CA 0.731 57.062 56.287 0.074 0.000 0.931 210 K CB 0.244 32.784 32.500 0.067 0.000 1.125 210 K HN 0.222 nan 8.250 nan 0.000 0.487 211 D N 0.647 121.115 120.400 0.114 0.000 2.350 211 D HA 0.133 4.773 4.640 -0.000 0.000 0.213 211 D C 0.774 177.150 176.300 0.127 0.000 1.031 211 D CA 0.882 54.956 54.000 0.123 0.000 0.861 211 D CB 0.947 41.843 40.800 0.160 0.000 0.926 211 D HN 0.493 nan 8.370 nan 0.000 0.520 212 G N 1.181 110.055 108.800 0.122 0.000 2.655 212 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.680 212 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.680 212 G C -0.089 174.887 174.900 0.126 0.000 1.302 212 G CA -0.340 44.822 45.100 0.103 0.000 0.872 212 G HN 0.291 nan 8.290 nan 0.000 0.540 213 S N -0.279 115.473 115.700 0.087 0.000 2.572 213 S HA 0.324 4.793 4.470 -0.000 0.000 0.279 213 S C 1.241 175.917 174.600 0.127 0.000 1.341 213 S CA 0.692 58.930 58.200 0.064 0.000 1.043 213 S CB 0.697 63.940 63.200 0.071 0.000 0.887 213 S HN 0.862 nan 8.310 nan 0.000 0.516 214 W N 1.475 122.666 121.300 -0.182 0.000 2.338 214 W HA -0.059 4.601 4.660 -0.001 0.000 0.304 214 W C 2.000 178.363 176.519 -0.259 0.000 1.212 214 W CA 0.014 56.984 57.345 -0.624 0.000 1.264 214 W CB -1.631 27.281 29.460 -0.914 0.000 1.142 214 W HN 0.877 nan 8.180 nan 0.000 0.512 215 F N 1.113 121.098 119.950 0.058 0.000 2.075 215 F HA -0.208 4.319 4.527 0.000 0.000 0.297 215 F C 2.116 177.962 175.800 0.077 0.000 1.113 215 F CA 1.515 59.560 58.000 0.076 0.000 1.218 215 F CB -0.814 38.234 39.000 0.080 0.000 0.984 215 F HN -0.329 nan 8.300 nan 0.000 0.472 216 I N 0.465 120.999 120.570 -0.060 0.000 2.315 216 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 216 I C 2.328 178.391 176.117 -0.089 0.000 1.117 216 I CA 1.221 62.417 61.300 -0.173 0.000 1.404 216 I CB -1.613 36.370 38.000 -0.028 0.000 1.071 216 I HN 0.344 nan 8.210 nan 0.000 0.419 217 Q N 0.440 120.247 119.800 0.011 0.000 2.045 217 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 217 Q C 2.457 178.495 176.000 0.065 0.000 0.991 217 Q CA 2.304 58.147 55.803 0.066 0.000 0.851 217 Q CB -0.161 28.668 28.738 0.152 0.000 0.911 217 Q HN 0.428 nan 8.270 nan 0.000 0.418 218 S N 0.889 116.635 115.700 0.076 0.000 2.368 218 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 218 S C 1.836 176.448 174.600 0.020 0.000 1.029 218 S CA 0.846 59.111 58.200 0.109 0.000 0.988 218 S CB -0.268 63.047 63.200 0.192 0.000 0.838 218 S HN 0.239 nan 8.310 nan 0.000 0.462 219 L N 1.663 122.805 121.223 -0.136 0.000 2.017 219 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 219 L C 2.259 179.096 176.870 -0.055 0.000 1.073 219 L CA 1.721 56.460 54.840 -0.167 0.000 0.745 219 L CB -1.062 40.729 42.059 -0.448 0.000 0.894 219 L HN 0.323 nan 8.230 nan 0.000 0.432 220 C N -0.351 118.910 119.300 -0.065 0.000 2.429 220 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 220 C C 3.006 177.994 174.990 -0.003 0.000 1.262 220 C CA 0.609 59.606 59.018 -0.035 0.000 1.733 220 C CB -1.683 26.037 27.740 -0.033 0.000 2.010 220 C HN 0.736 nan 8.230 nan 0.000 0.483 221 A N 0.190 123.023 122.820 0.020 0.000 1.902 221 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 221 A C 2.166 179.776 177.584 0.044 0.000 1.181 221 A CA 1.752 53.807 52.037 0.030 0.000 0.623 221 A CB -0.441 18.593 19.000 0.057 0.000 0.818 221 A HN 0.484 nan 8.150 nan 0.000 0.443 222 M N -0.612 119.051 119.600 0.104 0.000 2.200 222 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 222 M C 2.121 178.548 176.300 0.212 0.000 1.066 222 M CA 1.046 56.477 55.300 0.217 0.000 1.127 222 M CB -1.315 31.442 32.600 0.261 0.000 1.379 222 M HN 0.377 nan 8.290 nan 0.000 0.420 223 L N -0.253 121.046 121.223 0.127 0.000 2.056 223 L HA -0.201 4.138 4.340 -0.000 0.000 0.207 223 L C 2.612 179.501 176.870 0.032 0.000 1.078 223 L CA 1.175 56.071 54.840 0.093 0.000 0.749 223 L CB -0.562 41.489 42.059 -0.014 0.000 0.901 223 L HN 0.298 nan 8.230 nan 0.000 0.433 224 K N -0.089 120.305 120.400 -0.010 0.000 2.097 224 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 224 K C 2.142 178.694 176.600 -0.080 0.000 1.049 224 K CA 1.639 57.900 56.287 -0.043 0.000 0.933 224 K CB 0.068 32.541 32.500 -0.045 0.000 0.717 224 K HN 0.297 nan 8.250 nan 0.000 0.442 225 Q N -1.254 118.458 119.800 -0.146 0.000 2.339 225 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 225 Q C 0.464 176.175 176.000 -0.481 0.000 0.925 225 Q CA 0.852 56.426 55.803 -0.381 0.000 0.898 225 Q CB 0.361 28.735 28.738 -0.608 0.000 1.013 225 Q HN 0.340 nan 8.270 nan 0.000 0.504 226 Y N -1.731 118.626 120.300 0.096 0.000 2.527 226 Y HA 0.458 5.008 4.550 0.000 0.000 0.247 226 Y C 1.642 177.670 175.900 0.213 0.000 1.138 226 Y CA 0.012 58.196 58.100 0.140 0.000 1.228 226 Y CB 0.287 38.840 38.460 0.157 0.000 1.252 226 Y HN 0.182 nan 8.280 nan 0.000 0.531 227 A N 0.606 123.615 122.820 0.316 0.000 2.024 227 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 227 A C 1.472 179.335 177.584 0.464 0.000 1.164 227 A CA 2.173 54.447 52.037 0.393 0.000 0.643 227 A CB -0.514 18.593 19.000 0.179 0.000 0.806 227 A HN 0.448 nan 8.150 nan 0.000 0.451 228 D N -1.791 118.769 120.400 0.268 0.000 2.388 228 D HA 0.133 4.772 4.640 -0.000 0.000 0.221 228 D C 0.850 177.069 176.300 -0.136 0.000 1.133 228 D CA 0.218 54.272 54.000 0.090 0.000 0.831 228 D CB 0.118 40.899 40.800 -0.031 0.000 0.962 228 D HN 0.515 nan 8.370 nan 0.000 0.502 229 K N -0.673 119.840 120.400 0.188 0.000 2.631 229 K HA 0.292 4.612 4.320 -0.000 0.000 0.200 229 K C 0.376 177.208 176.600 0.386 0.000 1.481 229 K CA 0.026 56.425 56.287 0.187 0.000 1.087 229 K CB 1.284 33.922 32.500 0.229 0.000 1.502 229 K HN -0.012 nan 8.250 nan 0.000 0.560 230 L N 1.380 122.887 121.223 0.473 0.000 2.323 230 L HA 0.373 4.713 4.340 -0.000 0.000 0.265 230 L C 0.024 177.120 176.870 0.376 0.000 1.012 230 L CA -1.076 54.015 54.840 0.418 0.000 0.820 230 L CB 1.751 43.971 42.059 0.269 0.000 1.334 230 L HN 0.040 nan 8.230 nan 0.000 0.427 231 E N 0.547 120.838 120.200 0.151 0.000 2.398 231 E HA -0.052 4.298 4.350 -0.000 0.000 0.263 231 E C 0.420 176.935 176.600 -0.143 0.000 1.046 231 E CA -0.009 56.136 56.400 -0.424 0.000 0.908 231 E CB 0.780 30.067 29.700 -0.688 0.000 0.963 231 E HN 0.451 nan 8.360 nan 0.000 0.431 232 F N 3.989 123.701 119.950 -0.397 0.000 2.120 232 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 232 F C 1.957 177.714 175.800 -0.072 0.000 1.095 232 F CA 1.566 59.461 58.000 -0.175 0.000 1.249 232 F CB -0.132 38.697 39.000 -0.284 0.000 0.995 232 F HN 0.470 nan 8.300 nan 0.000 0.480 233 M N -0.758 118.719 119.600 -0.205 0.000 2.213 233 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 233 M C 2.245 178.528 176.300 -0.028 0.000 1.062 233 M CA 1.660 56.834 55.300 -0.210 0.000 1.105 233 M CB -1.807 30.698 32.600 -0.157 0.000 1.385 233 M HN 0.362 nan 8.290 nan 0.000 0.417 234 H N -0.749 118.277 119.070 -0.073 0.000 2.428 234 H HA 0.049 4.605 4.556 -0.000 0.000 0.296 234 H C 2.195 177.493 175.328 -0.050 0.000 1.062 234 H CA 0.633 56.649 56.048 -0.053 0.000 1.350 234 H CB 0.291 30.034 29.762 -0.031 0.000 1.403 234 H HN 0.290 nan 8.280 nan 0.000 0.533 235 I N 0.735 121.383 120.570 0.131 0.000 2.202 235 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 235 I C 2.021 178.186 176.117 0.079 0.000 1.091 235 I CA 1.011 62.403 61.300 0.153 0.000 1.368 235 I CB -0.125 38.083 38.000 0.348 0.000 1.058 235 I HN 0.238 nan 8.210 nan 0.000 0.410 236 L N 0.090 121.283 121.223 -0.051 0.000 2.191 236 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 236 L C 2.532 179.414 176.870 0.020 0.000 1.103 236 L CA 1.285 56.084 54.840 -0.068 0.000 0.769 236 L CB -0.840 41.056 42.059 -0.272 0.000 0.908 236 L HN 0.275 nan 8.230 nan 0.000 0.438 237 T N -1.033 113.530 114.554 0.015 0.000 2.821 237 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 237 T C 2.028 176.747 174.700 0.033 0.000 1.046 237 T CA 0.771 62.887 62.100 0.026 0.000 1.139 237 T CB -0.061 68.816 68.868 0.015 0.000 0.871 237 T HN 0.206 nan 8.240 nan 0.000 0.454 238 R N 0.870 121.385 120.500 0.025 0.000 2.092 238 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 238 R C 2.459 178.820 176.300 0.101 0.000 1.119 238 R CA 0.649 56.772 56.100 0.037 0.000 0.970 238 R CB -1.249 29.056 30.300 0.009 0.000 0.864 238 R HN 0.329 nan 8.270 nan 0.000 0.440 239 V N 2.104 122.092 119.914 0.123 0.000 2.358 239 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 239 V C 1.878 178.089 176.094 0.195 0.000 1.047 239 V CA 1.708 64.107 62.300 0.166 0.000 1.035 239 V CB -0.568 31.356 31.823 0.167 0.000 0.658 239 V HN 0.239 nan 8.190 nan 0.000 0.452 240 N N 0.295 119.092 118.700 0.161 0.000 2.069 240 N HA -0.195 4.544 4.740 -0.000 0.000 0.191 240 N C 1.972 177.556 175.510 0.124 0.000 1.031 240 N CA 1.699 54.835 53.050 0.144 0.000 0.852 240 N CB -0.438 38.104 38.487 0.092 0.000 1.018 240 N HN 0.429 nan 8.380 nan 0.000 0.423 241 R N 1.085 121.641 120.500 0.093 0.000 2.075 241 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 241 R C 2.070 178.427 176.300 0.094 0.000 1.126 241 R CA 1.340 57.484 56.100 0.073 0.000 0.963 241 R CB -0.031 30.294 30.300 0.042 0.000 0.858 241 R HN 0.151 nan 8.270 nan 0.000 0.435 242 K N -0.119 120.358 120.400 0.128 0.000 2.026 242 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 242 K C 1.842 178.589 176.600 0.246 0.000 1.048 242 K CA 1.744 58.124 56.287 0.155 0.000 0.929 242 K CB -0.006 32.607 32.500 0.189 0.000 0.713 242 K HN 0.064 nan 8.250 nan 0.000 0.439 243 V N 1.245 121.346 119.914 0.312 0.000 2.295 243 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 243 V C 2.438 178.710 176.094 0.296 0.000 1.049 243 V CA 2.006 64.549 62.300 0.405 0.000 1.024 243 V CB -0.732 31.298 31.823 0.345 0.000 0.648 243 V HN 0.511 nan 8.190 nan 0.000 0.447 244 A N 0.605 123.537 122.820 0.187 0.000 1.933 244 A HA -0.221 4.098 4.320 -0.000 0.000 0.218 244 A C 2.455 180.073 177.584 0.057 0.000 1.175 244 A CA 2.652 54.758 52.037 0.115 0.000 0.628 244 A CB -0.769 18.278 19.000 0.077 0.000 0.814 244 A HN 0.657 nan 8.150 nan 0.000 0.444 245 T N -3.246 111.329 114.554 0.035 0.000 3.010 245 T HA 0.095 4.445 4.350 -0.000 0.000 0.252 245 T C 1.549 176.185 174.700 -0.107 0.000 1.047 245 T CA 1.063 63.146 62.100 -0.028 0.000 1.140 245 T CB -0.155 68.698 68.868 -0.025 0.000 0.885 245 T HN 0.528 nan 8.240 nan 0.000 0.464 246 E N -0.042 120.061 120.200 -0.162 0.000 2.318 246 E HA 0.230 4.579 4.350 -0.000 0.000 0.193 246 E C -0.565 175.617 176.600 -0.697 0.000 0.998 246 E CA 0.235 56.380 56.400 -0.424 0.000 0.859 246 E CB 0.118 29.484 29.700 -0.555 0.000 0.812 246 E HN 0.491 nan 8.360 nan 0.000 0.492 247 F N 0.743 120.430 119.950 -0.437 0.000 2.450 247 F HA 0.398 4.925 4.527 -0.001 0.000 0.332 247 F C 0.105 175.444 175.800 -0.768 0.000 1.093 247 F CA -0.761 56.720 58.000 -0.865 0.000 1.003 247 F CB 1.646 39.665 39.000 -1.636 0.000 1.151 247 F HN -0.259 nan 8.300 nan 0.000 0.474 248 E N 1.154 121.028 120.200 -0.542 0.000 2.321 248 E HA 0.346 4.696 4.350 -0.000 0.000 0.281 248 E C -1.207 175.301 176.600 -0.152 0.000 0.910 248 E CA -0.672 55.562 56.400 -0.277 0.000 0.770 248 E CB 1.597 31.184 29.700 -0.189 0.000 1.225 248 E HN 0.649 nan 8.360 nan 0.000 0.417 249 S N 3.250 118.877 115.700 -0.122 0.000 2.579 249 S HA 0.344 4.814 4.470 -0.000 0.000 0.275 249 S C -0.358 174.191 174.600 -0.085 0.000 1.345 249 S CA -0.503 57.558 58.200 -0.232 0.000 1.031 249 S CB 0.494 62.960 63.200 -1.223 0.000 0.892 249 S HN 0.430 nan 8.310 nan 0.000 0.529 250 F N 1.419 121.344 119.950 -0.041 0.000 2.518 250 F HA 0.662 5.188 4.527 -0.000 0.000 0.323 250 F C -0.281 175.590 175.800 0.119 0.000 1.129 250 F CA -0.191 57.903 58.000 0.157 0.000 0.920 250 F CB 1.931 40.980 39.000 0.081 0.000 1.160 250 F HN 0.818 nan 8.300 nan 0.000 0.440 251 S N 5.152 120.602 115.700 -0.417 0.000 2.533 251 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 251 S C 0.138 174.447 174.600 -0.484 0.000 1.143 251 S CA -0.614 57.365 58.200 -0.368 0.000 0.891 251 S CB 0.656 63.886 63.200 0.051 0.000 1.105 251 S HN 0.661 nan 8.310 nan 0.000 0.468 252 F N 1.125 120.919 119.950 -0.260 0.000 2.502 252 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 252 F C 1.319 177.046 175.800 -0.121 0.000 1.111 252 F CA 0.106 57.979 58.000 -0.212 0.000 1.445 252 F CB 0.286 39.236 39.000 -0.082 0.000 1.081 252 F HN 0.472 nan 8.300 nan 0.000 0.558 253 D N 0.651 121.120 120.400 0.115 0.000 2.347 253 D HA 0.244 4.884 4.640 -0.000 0.000 0.235 253 D C 0.987 177.388 176.300 0.168 0.000 1.149 253 D CA 0.108 54.196 54.000 0.147 0.000 0.850 253 D CB 1.599 42.511 40.800 0.186 0.000 1.061 253 D HN 0.107 nan 8.370 nan 0.000 0.487 254 A N 3.372 126.261 122.820 0.115 0.000 1.958 254 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 254 A C 2.071 179.745 177.584 0.151 0.000 1.178 254 A CA 1.987 54.093 52.037 0.115 0.000 0.642 254 A CB -0.624 18.419 19.000 0.072 0.000 0.816 254 A HN 0.650 nan 8.150 nan 0.000 0.453 255 T N -1.015 113.634 114.554 0.159 0.000 2.759 255 T HA -0.122 4.227 4.350 -0.000 0.000 0.269 255 T C 0.918 175.586 174.700 -0.052 0.000 1.042 255 T CA 1.631 63.763 62.100 0.054 0.000 1.140 255 T CB -0.362 68.544 68.868 0.063 0.000 0.864 255 T HN 0.473 nan 8.240 nan 0.000 0.455 256 F N -0.347 119.674 119.950 0.118 0.000 2.639 256 F HA 0.334 4.861 4.527 -0.000 0.000 0.302 256 F C 0.710 176.613 175.800 0.171 0.000 1.097 256 F CA -0.909 57.221 58.000 0.215 0.000 1.294 256 F CB -0.163 38.981 39.000 0.241 0.000 1.027 256 F HN 0.139 nan 8.300 nan 0.000 0.550 257 H N 0.302 119.440 119.070 0.113 0.000 2.481 257 H HA 0.580 5.135 4.556 -0.000 0.000 0.339 257 H C 0.762 176.069 175.328 -0.034 0.000 1.131 257 H CA -0.431 55.598 56.048 -0.032 0.000 1.301 257 H CB 1.260 30.968 29.762 -0.089 0.000 1.476 257 H HN 0.138 nan 8.280 nan 0.000 0.529 258 A N 2.820 125.132 122.820 -0.847 0.000 2.822 258 A HA -0.182 4.137 4.320 -0.000 0.000 0.287 258 A C -0.163 177.281 177.584 -0.233 0.000 1.479 258 A CA 0.850 52.549 52.037 -0.562 0.000 0.779 258 A CB -2.049 16.663 19.000 -0.480 0.000 1.022 258 A HN 0.511 nan 8.150 nan 0.000 0.532 259 K N 0.146 120.419 120.400 -0.213 0.000 2.095 259 K HA 0.675 4.994 4.320 -0.000 0.000 0.252 259 K C 0.348 176.950 176.600 0.003 0.000 0.977 259 K CA -0.403 55.859 56.287 -0.040 0.000 0.900 259 K CB 0.930 33.512 32.500 0.137 0.000 1.060 259 K HN 0.388 nan 8.250 nan 0.000 0.449 260 K N 1.150 121.638 120.400 0.147 0.000 2.280 260 K HA 0.396 4.715 4.320 -0.000 0.000 0.234 260 K C -0.616 176.192 176.600 0.347 0.000 1.028 260 K CA -0.755 55.656 56.287 0.205 0.000 0.882 260 K CB 1.789 34.350 32.500 0.103 0.000 1.194 260 K HN 0.561 nan 8.250 nan 0.000 0.458 261 Q N 0.865 120.884 119.800 0.365 0.000 2.340 261 Q HA 0.497 4.837 4.340 -0.000 0.000 0.276 261 Q C -1.844 174.276 176.000 0.200 0.000 1.048 261 Q CA -0.747 55.257 55.803 0.336 0.000 0.832 261 Q CB 1.946 31.025 28.738 0.569 0.000 1.373 261 Q HN 0.484 nan 8.270 nan 0.000 0.409 262 I N 4.759 125.372 120.570 0.071 0.000 2.468 262 I HA 0.520 4.690 4.170 -0.000 0.000 0.285 262 I C -2.724 173.399 176.117 0.009 0.000 1.039 262 I CA -2.283 59.042 61.300 0.041 0.000 1.074 262 I CB 1.944 39.928 38.000 -0.026 0.000 1.228 262 I HN 0.513 nan 8.210 nan 0.000 0.436 263 P HA 0.157 nan 4.420 nan 0.000 0.271 263 P C -1.284 176.003 177.300 -0.021 0.000 1.233 263 P CA -0.363 62.709 63.100 -0.047 0.000 0.789 263 P CB 0.476 32.215 31.700 0.065 0.000 0.951 264 C N 3.348 122.634 119.300 -0.024 0.000 2.407 264 C HA 0.521 4.981 4.460 -0.000 0.000 0.328 264 C C -0.420 174.652 174.990 0.136 0.000 1.137 264 C CA -0.638 58.407 59.018 0.044 0.000 1.390 264 C CB -1.461 26.282 27.740 0.006 0.000 1.989 264 C HN 0.404 nan 8.230 nan 0.000 0.432 265 I N 6.277 126.908 120.570 0.102 0.000 2.352 265 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 265 I C -0.197 176.004 176.117 0.139 0.000 1.036 265 I CA 0.001 61.364 61.300 0.106 0.000 1.336 265 I CB 1.136 39.157 38.000 0.034 0.000 1.407 265 I HN 0.308 nan 8.210 nan 0.000 0.497 266 V N 5.518 125.561 119.914 0.215 0.000 2.325 266 V HA 0.239 4.359 4.120 -0.000 0.000 0.280 266 V C 0.015 176.263 176.094 0.257 0.000 1.016 266 V CA -0.336 62.108 62.300 0.240 0.000 0.818 266 V CB 1.305 33.331 31.823 0.338 0.000 1.019 266 V HN 0.775 nan 8.190 nan 0.000 0.434 267 S N 4.981 120.780 115.700 0.166 0.000 2.449 267 S HA 0.680 5.150 4.470 -0.000 0.000 0.310 267 S C 0.077 174.765 174.600 0.147 0.000 1.096 267 S CA -0.571 57.717 58.200 0.148 0.000 1.095 267 S CB 1.072 64.315 63.200 0.073 0.000 1.007 267 S HN 0.627 nan 8.310 nan 0.000 0.474 268 M N 5.062 124.772 119.600 0.184 0.000 2.589 268 M HA 0.411 4.891 4.480 -0.000 0.000 0.344 268 M C -0.509 175.867 176.300 0.127 0.000 1.168 268 M CA 0.131 55.532 55.300 0.168 0.000 0.956 268 M CB 0.353 33.099 32.600 0.244 0.000 1.370 268 M HN 0.465 nan 8.290 nan 0.000 0.518 269 L N 0.002 121.276 121.223 0.085 0.000 2.452 269 L HA 0.276 4.616 4.340 -0.000 0.000 0.267 269 L C 1.331 178.214 176.870 0.021 0.000 1.188 269 L CA 0.025 54.887 54.840 0.037 0.000 0.821 269 L CB 0.753 42.820 42.059 0.013 0.000 1.102 269 L HN 0.399 nan 8.230 nan 0.000 0.470 270 T N -2.677 111.877 114.554 0.001 0.000 3.040 270 T HA 0.299 4.649 4.350 -0.000 0.000 0.266 270 T C 0.323 175.011 174.700 -0.020 0.000 1.005 270 T CA -0.254 61.844 62.100 -0.003 0.000 0.906 270 T CB 0.270 69.138 68.868 -0.000 0.000 1.082 270 T HN 0.511 nan 8.240 nan 0.000 0.531 271 K N 0.498 120.876 120.400 -0.036 0.000 2.522 271 K HA 0.475 4.795 4.320 -0.000 0.000 0.275 271 K C -1.138 175.413 176.600 -0.082 0.000 1.006 271 K CA -0.874 55.385 56.287 -0.047 0.000 0.890 271 K CB 2.235 34.707 32.500 -0.047 0.000 1.475 271 K HN 0.098 nan 8.250 nan 0.000 0.441 272 E N 0.827 120.974 120.200 -0.090 0.000 2.373 272 E HA 0.206 4.556 4.350 -0.000 0.000 0.263 272 E C -1.091 175.337 176.600 -0.286 0.000 1.073 272 E CA -0.430 55.850 56.400 -0.201 0.000 0.894 272 E CB 0.683 30.302 29.700 -0.135 0.000 1.008 272 E HN 0.114 nan 8.360 nan 0.000 0.420 273 L N 3.526 124.449 121.223 -0.500 0.000 2.376 273 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 273 L C -1.928 174.434 176.870 -0.846 0.000 0.987 273 L CA -0.459 54.065 54.840 -0.528 0.000 0.828 273 L CB 0.673 42.482 42.059 -0.417 0.000 1.249 273 L HN 0.412 nan 8.230 nan 0.000 0.409 274 Y N 4.717 124.727 120.300 -0.484 0.000 2.376 274 Y HA 0.370 4.920 4.550 -0.001 0.000 0.340 274 Y C 0.340 175.900 175.900 -0.567 0.000 0.965 274 Y CA -0.459 57.296 58.100 -0.575 0.000 1.078 274 Y CB 1.433 39.423 38.460 -0.783 0.000 1.193 274 Y HN 0.515 nan 8.280 nan 0.000 0.452 275 F N 0.739 120.664 119.950 -0.043 0.000 2.661 275 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 275 F C 0.447 176.310 175.800 0.105 0.000 1.137 275 F CA -0.171 57.832 58.000 0.005 0.000 1.454 275 F CB -0.483 38.535 39.000 0.029 0.000 1.103 275 F HN 0.457 nan 8.300 nan 0.000 0.577 276 Y N -0.765 119.697 120.300 0.271 0.000 2.568 276 Y HA 0.626 5.175 4.550 -0.001 0.000 0.327 276 Y C 0.152 176.166 175.900 0.190 0.000 1.163 276 Y CA -1.843 56.370 58.100 0.187 0.000 1.219 276 Y CB 0.500 39.023 38.460 0.106 0.000 1.308 276 Y HN 0.033 nan 8.280 nan 0.000 0.503 277 H N 0.000 119.196 119.070 0.210 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.097 56.048 0.082 0.000 1.023 277 H CB 0.000 29.772 29.762 0.017 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496