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 1u0q_1_B DATA FIRST_RESID 202 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAASGRTFST YAVGWFRQAP GKEREFVGYF DATA SEQUENCE TRGGRTYYAD SVKGRFTIAI DNAKNTVYLQ LKLDDTAVYY cAVRMPYSYD DATA SEQUENCE YWGQGTQVTV SS 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 202 V HA 0.000 nan 4.120 nan 0.000 0.244 202 V C 0.000 175.801 176.094 -0.489 0.000 1.182 202 V CA 0.000 61.935 62.300 -0.608 0.000 1.235 202 V CB 0.000 31.168 31.823 -1.092 0.000 1.184 203 Q N 4.136 123.736 119.800 -0.332 0.000 2.271 203 Q HA 0.707 5.047 4.340 0.000 0.000 0.268 203 Q C -1.495 174.400 176.000 -0.175 0.000 1.021 203 Q CA -0.344 55.340 55.803 -0.200 0.000 0.802 203 Q CB 2.981 31.638 28.738 -0.135 0.000 1.282 203 Q HN 0.731 nan 8.270 nan 0.000 0.431 204 L N 1.703 122.869 121.223 -0.095 0.000 2.346 204 L HA 0.635 4.975 4.340 0.000 0.000 0.274 204 L C -0.373 176.501 176.870 0.008 0.000 1.007 204 L CA -0.945 53.861 54.840 -0.057 0.000 0.818 204 L CB 2.016 44.059 42.059 -0.028 0.000 1.284 204 L HN 0.437 nan 8.230 nan 0.000 0.424 205 Q N 1.903 121.716 119.800 0.022 0.000 2.275 205 Q HA 0.370 4.710 4.340 0.000 0.000 0.258 205 Q C -1.481 174.567 176.000 0.080 0.000 0.960 205 Q CA -0.476 55.358 55.803 0.052 0.000 0.801 205 Q CB 1.937 30.697 28.738 0.037 0.000 1.302 205 Q HN 0.515 nan 8.270 nan 0.000 0.433 206 E N 0.976 121.238 120.200 0.104 0.000 2.283 206 E HA 0.795 5.145 4.350 0.000 0.000 0.267 206 E C -0.707 175.974 176.600 0.135 0.000 1.045 206 E CA -0.274 56.221 56.400 0.159 0.000 0.884 206 E CB 1.493 31.321 29.700 0.213 0.000 1.106 206 E HN 0.653 nan 8.360 nan 0.000 0.408 207 S N -0.696 115.095 115.700 0.153 0.000 2.615 207 S HA 0.710 5.180 4.470 0.000 0.000 0.269 207 S C 0.536 175.183 174.600 0.079 0.000 1.161 207 S CA -0.397 57.861 58.200 0.098 0.000 0.817 207 S CB 1.437 64.686 63.200 0.082 0.000 1.131 207 S HN 0.989 nan 8.310 nan 0.000 0.467 208 G N -0.327 108.494 108.800 0.034 0.000 2.218 208 G HA2 0.042 4.002 3.960 0.000 0.000 0.216 208 G HA3 0.042 4.002 3.960 0.000 0.000 0.216 208 G C 0.784 175.660 174.900 -0.040 0.000 0.994 208 G CA 0.165 45.260 45.100 -0.009 0.000 0.637 208 G HN 1.688 nan 8.290 nan 0.000 0.505 209 G N 0.040 108.830 108.800 -0.017 0.000 2.690 209 G HA2 0.650 4.610 3.960 0.000 0.000 0.239 209 G HA3 0.650 4.610 3.960 0.000 0.000 0.239 209 G C 0.642 175.527 174.900 -0.025 0.000 1.233 209 G CA 1.175 46.260 45.100 -0.025 0.000 0.847 209 G HN 1.749 nan 8.290 nan 0.000 0.588 210 G N -0.990 107.794 108.800 -0.026 0.000 2.317 210 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 210 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 210 G C -1.555 173.334 174.900 -0.018 0.000 1.287 210 G CA -0.913 44.175 45.100 -0.021 0.000 0.850 210 G HN 0.846 nan 8.290 nan 0.000 0.515 211 L N 0.670 121.883 121.223 -0.016 0.000 2.275 211 L HA 0.767 5.108 4.340 0.000 0.000 0.288 211 L C -0.521 176.335 176.870 -0.023 0.000 1.046 211 L CA -0.789 54.044 54.840 -0.011 0.000 0.805 211 L CB 1.290 43.346 42.059 -0.005 0.000 1.193 211 L HN 0.398 nan 8.230 nan 0.000 0.426 212 V N 2.979 122.879 119.914 -0.022 0.000 3.007 212 V HA 0.352 4.472 4.120 0.000 0.000 0.311 212 V C -0.936 175.146 176.094 -0.019 0.000 1.120 212 V CA -0.902 61.379 62.300 -0.031 0.000 0.980 212 V CB 2.344 34.136 31.823 -0.052 0.000 1.033 212 V HN 0.754 nan 8.190 nan 0.000 0.429 213 Q N 2.078 121.866 119.800 -0.020 0.000 2.259 213 Q HA 0.738 5.078 4.340 0.000 0.000 0.246 213 Q C 0.118 176.111 176.000 -0.010 0.000 0.920 213 Q CA -0.257 55.539 55.803 -0.012 0.000 0.895 213 Q CB 0.630 29.360 28.738 -0.014 0.000 1.220 213 Q HN 1.001 nan 8.270 nan 0.000 0.439 214 A N 1.279 124.098 122.820 -0.002 0.000 2.561 214 A HA 0.399 4.719 4.320 0.000 0.000 0.234 214 A C 1.382 178.964 177.584 -0.003 0.000 1.055 214 A CA 0.603 52.642 52.037 0.004 0.000 0.756 214 A CB -0.940 18.064 19.000 0.007 0.000 0.986 214 A HN 1.404 nan 8.150 nan 0.000 0.505 215 G N 1.082 109.882 108.800 -0.001 0.000 2.225 215 G HA2 -0.025 3.935 3.960 0.000 0.000 0.254 215 G HA3 -0.025 3.935 3.960 0.000 0.000 0.254 215 G C 1.011 175.899 174.900 -0.020 0.000 0.988 215 G CA 0.674 45.769 45.100 -0.008 0.000 0.625 215 G HN 1.976 nan 8.290 nan 0.000 0.527 216 G N -0.488 108.296 108.800 -0.026 0.000 2.563 216 G HA2 0.626 4.586 3.960 0.000 0.000 0.283 216 G HA3 0.626 4.586 3.960 0.000 0.000 0.283 216 G C -0.022 174.838 174.900 -0.066 0.000 1.309 216 G CA 0.720 45.793 45.100 -0.045 0.000 1.022 216 G HN 0.936 nan 8.290 nan 0.000 0.501 217 S N -1.515 114.129 115.700 -0.093 0.000 2.599 217 S HA 0.736 5.206 4.470 0.000 0.000 0.294 217 S C -1.319 173.179 174.600 -0.170 0.000 1.094 217 S CA -0.408 57.709 58.200 -0.140 0.000 0.931 217 S CB 1.869 64.989 63.200 -0.134 0.000 1.093 217 S HN 0.692 nan 8.310 nan 0.000 0.488 218 L N 1.562 122.639 121.223 -0.243 0.000 2.591 218 L HA 0.570 4.910 4.340 0.000 0.000 0.257 218 L C -1.304 175.368 176.870 -0.330 0.000 0.935 218 L CA -0.288 54.399 54.840 -0.255 0.000 0.873 218 L CB 1.907 43.813 42.059 -0.255 0.000 1.397 218 L HN 0.731 nan 8.230 nan 0.000 0.414 219 R N 4.433 124.768 120.500 -0.275 0.000 2.393 219 R HA 0.752 5.092 4.340 0.000 0.000 0.315 219 R C -1.539 174.625 176.300 -0.226 0.000 0.952 219 R CA -0.617 55.308 56.100 -0.292 0.000 0.842 219 R CB 1.031 31.170 30.300 -0.269 0.000 1.163 219 R HN 0.762 nan 8.270 nan 0.000 0.450 220 L N 2.053 123.109 121.223 -0.279 0.000 2.375 220 L HA 0.517 4.857 4.340 0.000 0.000 0.268 220 L C -0.075 176.848 176.870 0.089 0.000 1.058 220 L CA -0.746 54.006 54.840 -0.148 0.000 0.803 220 L CB 2.020 43.883 42.059 -0.327 0.000 1.212 220 L HN 0.640 nan 8.230 nan 0.000 0.451 221 S N -0.022 115.825 115.700 0.246 0.000 2.542 221 S HA 0.447 4.917 4.470 0.000 0.000 0.293 221 S C -1.256 173.556 174.600 0.354 0.000 1.089 221 S CA -0.537 57.861 58.200 0.329 0.000 0.961 221 S CB 2.078 65.438 63.200 0.266 0.000 1.062 221 S HN 0.679 nan 8.310 nan 0.000 0.483 222 c N 3.221 121.978 118.600 0.261 0.000 2.383 222 c HA 0.817 5.387 4.570 0.000 0.000 0.330 222 c C 0.100 174.310 174.090 0.201 0.000 1.168 222 c CA -0.386 56.039 56.329 0.160 0.000 1.374 222 c CB -1.157 41.329 42.510 -0.039 0.000 2.014 222 c HN 0.963 nan 8.230 nan 0.000 0.439 223 A N 4.584 127.492 122.820 0.147 0.000 2.301 223 A HA 0.906 5.226 4.320 0.000 0.000 0.312 223 A C 0.058 177.633 177.584 -0.014 0.000 1.182 223 A CA 0.135 52.238 52.037 0.111 0.000 0.826 223 A CB 0.892 19.925 19.000 0.054 0.000 1.134 223 A HN 1.767 nan 8.150 nan 0.000 0.501 224 A N 1.395 124.093 122.820 -0.204 0.000 2.430 224 A HA 0.815 5.136 4.320 0.000 0.000 0.300 224 A C 0.278 177.645 177.584 -0.361 0.000 1.124 224 A CA -0.052 51.676 52.037 -0.515 0.000 0.766 224 A CB 0.927 19.076 19.000 -1.418 0.000 1.328 224 A HN 1.726 nan 8.150 nan 0.000 0.424 225 S N 0.274 115.779 115.700 -0.325 0.000 2.601 225 S HA 0.595 5.066 4.470 0.000 0.000 0.271 225 S C 1.101 175.584 174.600 -0.194 0.000 1.305 225 S CA 0.098 58.170 58.200 -0.212 0.000 1.022 225 S CB 0.734 63.825 63.200 -0.182 0.000 0.940 225 S HN 2.584 nan 8.310 nan 0.000 0.525 226 G N 2.417 111.147 108.800 -0.117 0.000 2.684 226 G HA2 -0.351 3.609 3.960 0.000 0.000 0.342 226 G HA3 -0.351 3.609 3.960 0.000 0.000 0.342 226 G C 0.383 175.242 174.900 -0.068 0.000 1.316 226 G CA 0.643 45.697 45.100 -0.076 0.000 0.994 226 G HN 0.842 nan 8.290 nan 0.000 0.541 227 R N 0.582 121.060 120.500 -0.037 0.000 2.568 227 R HA 0.272 4.612 4.340 0.000 0.000 0.288 227 R C 2.297 178.610 176.300 0.021 0.000 1.077 227 R CA 0.590 56.693 56.100 0.005 0.000 1.102 227 R CB -0.181 30.136 30.300 0.029 0.000 1.278 227 R HN 0.502 nan 8.270 nan 0.000 0.560 228 T N 0.865 115.368 114.554 -0.084 0.000 2.624 228 T HA -0.181 4.169 4.350 0.000 0.000 0.268 228 T C 0.963 175.718 174.700 0.092 0.000 1.041 228 T CA 1.560 63.609 62.100 -0.084 0.000 1.159 228 T CB -0.165 68.433 68.868 -0.451 0.000 0.863 228 T HN 0.184 nan 8.240 nan 0.000 0.434 229 F N 1.174 121.177 119.950 0.088 0.000 2.802 229 F HA 0.196 4.723 4.527 0.000 0.000 0.300 229 F C 2.424 178.289 175.800 0.109 0.000 1.168 229 F CA -0.292 57.771 58.000 0.105 0.000 1.433 229 F CB -0.704 38.338 39.000 0.070 0.000 1.115 229 F HN 0.082 nan 8.300 nan 0.000 0.582 230 S N -1.218 114.629 115.700 0.244 0.000 2.492 230 S HA -0.040 4.430 4.470 0.000 0.000 0.218 230 S C 2.033 176.702 174.600 0.116 0.000 1.016 230 S CA 1.119 59.412 58.200 0.155 0.000 0.916 230 S CB -0.038 63.226 63.200 0.106 0.000 0.791 230 S HN 0.507 nan 8.310 nan 0.000 0.513 231 T N -1.888 112.748 114.554 0.138 0.000 2.959 231 T HA 0.343 4.693 4.350 0.000 0.000 0.254 231 T C 0.060 174.745 174.700 -0.024 0.000 1.003 231 T CA -0.165 61.956 62.100 0.036 0.000 0.950 231 T CB -0.089 68.766 68.868 -0.022 0.000 1.090 231 T HN 0.140 nan 8.240 nan 0.000 0.503 232 Y N 1.392 121.752 120.300 0.101 0.000 2.487 232 Y HA 0.757 5.307 4.550 0.000 0.000 0.337 232 Y C 0.534 176.508 175.900 0.124 0.000 1.076 232 Y CA -1.276 56.892 58.100 0.113 0.000 1.115 232 Y CB 1.577 40.122 38.460 0.141 0.000 1.235 232 Y HN 0.277 nan 8.280 nan 0.000 0.468 233 A N 1.363 124.335 122.820 0.252 0.000 2.264 233 A HA 0.797 5.117 4.320 0.000 0.000 0.304 233 A C -1.156 176.534 177.584 0.176 0.000 1.100 233 A CA -0.559 51.527 52.037 0.082 0.000 0.839 233 A CB 0.595 19.605 19.000 0.018 0.000 1.121 233 A HN 0.495 nan 8.150 nan 0.000 0.496 234 V N 0.081 120.016 119.914 0.034 0.000 2.604 234 V HA 0.745 4.865 4.120 0.000 0.000 0.305 234 V C 0.553 176.775 176.094 0.213 0.000 1.043 234 V CA -0.031 62.351 62.300 0.137 0.000 0.888 234 V CB 1.747 33.559 31.823 -0.018 0.000 0.995 234 V HN 1.271 nan 8.190 nan 0.000 0.429 235 G N 1.840 110.840 108.800 0.334 0.000 2.519 235 G HA2 0.655 4.615 3.960 0.000 0.000 0.307 235 G HA3 0.655 4.615 3.960 0.000 0.000 0.307 235 G C -2.152 172.788 174.900 0.067 0.000 1.266 235 G CA -0.573 44.764 45.100 0.394 0.000 0.970 235 G HN 0.562 nan 8.290 nan 0.000 0.481 236 W N 0.308 121.622 121.300 0.023 0.000 2.632 236 W HA 0.737 5.397 4.660 0.000 0.000 0.328 236 W C -0.945 175.480 176.519 -0.156 0.000 1.044 236 W CA -0.484 56.908 57.345 0.079 0.000 1.225 236 W CB 2.161 31.677 29.460 0.093 0.000 1.396 236 W HN 0.314 nan 8.180 nan 0.000 0.499 237 F N 1.683 121.883 119.950 0.417 0.000 2.620 237 F HA 0.685 5.212 4.527 0.000 0.000 0.320 237 F C 0.036 176.024 175.800 0.314 0.000 1.069 237 F CA -1.447 56.748 58.000 0.325 0.000 0.953 237 F CB 2.025 41.248 39.000 0.373 0.000 1.322 237 F HN 0.249 nan 8.300 nan 0.000 0.479 238 R N 0.848 121.539 120.500 0.319 0.000 2.707 238 R HA 0.613 4.953 4.340 0.000 0.000 0.272 238 R C -1.974 174.378 176.300 0.088 0.000 1.011 238 R CA -1.042 55.057 56.100 -0.002 0.000 0.893 238 R CB 2.275 32.221 30.300 -0.589 0.000 1.233 238 R HN 0.703 nan 8.270 nan 0.000 0.464 239 Q N 2.233 122.072 119.800 0.064 0.000 2.347 239 Q HA 0.536 4.876 4.340 0.000 0.000 0.265 239 Q C -1.321 174.694 176.000 0.025 0.000 1.024 239 Q CA -0.561 55.295 55.803 0.088 0.000 0.731 239 Q CB 2.073 30.918 28.738 0.178 0.000 1.245 239 Q HN 0.813 nan 8.270 nan 0.000 0.472 240 A N 4.739 127.567 122.820 0.013 0.000 2.304 240 A HA 0.586 4.907 4.320 0.000 0.000 0.271 240 A C -2.345 175.256 177.584 0.028 0.000 1.091 240 A CA -1.393 50.654 52.037 0.016 0.000 0.812 240 A CB -0.031 18.980 19.000 0.018 0.000 1.056 240 A HN 0.630 nan 8.150 nan 0.000 0.489 241 P HA 0.196 nan 4.420 nan 0.000 0.260 241 P C 1.020 178.335 177.300 0.024 0.000 1.185 241 P CA 2.079 65.196 63.100 0.028 0.000 0.763 241 P CB 0.393 32.110 31.700 0.028 0.000 0.776 242 G N 2.526 111.339 108.800 0.022 0.000 2.245 242 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 242 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 242 G C 0.233 175.143 174.900 0.016 0.000 0.985 242 G CA 0.132 45.242 45.100 0.017 0.000 0.625 242 G HN 0.522 nan 8.290 nan 0.000 0.536 243 K N 0.712 121.124 120.400 0.021 0.000 2.106 243 K HA 0.557 4.877 4.320 0.000 0.000 0.246 243 K C 0.315 176.929 176.600 0.023 0.000 0.987 243 K CA -0.664 55.636 56.287 0.023 0.000 0.904 243 K CB 1.126 33.643 32.500 0.027 0.000 1.071 243 K HN 0.337 nan 8.250 nan 0.000 0.453 244 E N 1.207 121.422 120.200 0.024 0.000 2.373 244 E HA 0.061 4.412 4.350 0.000 0.000 0.263 244 E C -0.349 176.278 176.600 0.044 0.000 1.073 244 E CA -0.381 56.030 56.400 0.019 0.000 0.894 244 E CB 0.993 30.705 29.700 0.020 0.000 1.008 244 E HN 0.250 nan 8.360 nan 0.000 0.420 245 R N 2.003 122.521 120.500 0.030 0.000 2.537 245 R HA -0.015 4.325 4.340 0.000 0.000 0.280 245 R C -0.364 176.051 176.300 0.192 0.000 1.058 245 R CA 0.355 56.507 56.100 0.087 0.000 1.057 245 R CB 0.368 30.651 30.300 -0.030 0.000 0.973 245 R HN 0.558 nan 8.270 nan 0.000 0.438 246 E N 4.134 124.498 120.200 0.273 0.000 2.343 246 E HA 0.179 4.529 4.350 0.000 0.000 0.270 246 E C -1.185 175.640 176.600 0.375 0.000 0.895 246 E CA -0.980 55.611 56.400 0.319 0.000 0.767 246 E CB 1.124 30.931 29.700 0.178 0.000 1.248 246 E HN 0.478 nan 8.360 nan 0.000 0.440 247 F N 2.351 122.367 119.950 0.110 0.000 2.529 247 F HA 0.148 4.675 4.527 0.000 0.000 0.365 247 F C 0.022 175.732 175.800 -0.150 0.000 1.102 247 F CA 0.208 57.995 58.000 -0.356 0.000 1.271 247 F CB 1.006 39.863 39.000 -0.237 0.000 1.120 247 F HN 0.312 nan 8.300 nan 0.000 0.579 248 V N 3.932 123.207 119.914 -1.063 0.000 2.948 248 V HA 0.465 4.585 4.120 0.000 0.000 0.234 248 V C 0.837 176.449 176.094 -0.804 0.000 1.205 248 V CA 0.513 62.461 62.300 -0.587 0.000 1.234 248 V CB 0.204 32.000 31.823 -0.046 0.000 1.020 248 V HN 1.004 nan 8.190 nan 0.000 0.491 249 G N -1.610 106.615 108.800 -0.958 0.000 2.646 249 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 249 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 249 G C -2.497 172.459 174.900 0.092 0.000 1.445 249 G CA -0.409 44.469 45.100 -0.371 0.000 0.814 249 G HN 0.002 nan 8.290 nan 0.000 0.495 250 Y N 0.365 120.814 120.300 0.248 0.000 2.477 250 Y HA 0.756 5.306 4.550 0.000 0.000 0.347 250 Y C -1.158 174.962 175.900 0.366 0.000 0.981 250 Y CA -0.996 57.358 58.100 0.423 0.000 1.033 250 Y CB 2.248 41.021 38.460 0.522 0.000 1.245 250 Y HN 0.675 nan 8.280 nan 0.000 0.455 251 F N 1.648 121.336 119.950 -0.437 0.000 2.900 251 F HA 0.545 5.072 4.527 0.000 0.000 0.375 251 F C 0.452 175.907 175.800 -0.574 0.000 1.258 251 F CA 0.123 57.912 58.000 -0.352 0.000 1.094 251 F CB 1.779 40.672 39.000 -0.179 0.000 1.505 251 F HN 0.486 nan 8.300 nan 0.000 0.510 252 T N -3.058 111.168 114.554 -0.547 0.000 3.080 252 T HA 0.293 4.643 4.350 0.000 0.000 0.280 252 T C 1.371 175.945 174.700 -0.210 0.000 0.926 252 T CA 0.499 62.377 62.100 -0.369 0.000 0.883 252 T CB -0.164 68.671 68.868 -0.055 0.000 1.194 252 T HN 0.660 nan 8.240 nan 0.000 0.541 253 R N 1.987 122.377 120.500 -0.183 0.000 2.055 253 R HA 0.530 4.870 4.340 0.000 0.000 0.228 253 R C 2.470 178.720 176.300 -0.083 0.000 1.143 253 R CA 1.569 57.617 56.100 -0.087 0.000 0.945 253 R CB -1.570 28.702 30.300 -0.046 0.000 0.841 253 R HN 0.548 nan 8.270 nan 0.000 0.429 254 G N -2.423 106.310 108.800 -0.112 0.000 3.228 254 G HA2 0.406 4.366 3.960 0.000 0.000 0.245 254 G HA3 0.406 4.366 3.960 0.000 0.000 0.245 254 G C 1.176 176.013 174.900 -0.104 0.000 1.051 254 G CA 0.645 45.701 45.100 -0.073 0.000 0.809 254 G HN 1.565 nan 8.290 nan 0.000 0.531 255 G N 0.032 108.679 108.800 -0.255 0.000 2.143 255 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 255 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 255 G C 0.434 175.230 174.900 -0.174 0.000 0.991 255 G CA 0.180 45.111 45.100 -0.280 0.000 0.689 255 G HN 0.627 nan 8.290 nan 0.000 0.522 256 R N 0.920 121.291 120.500 -0.214 0.000 2.543 256 R HA 0.530 4.870 4.340 0.000 0.000 0.277 256 R C 0.828 176.972 176.300 -0.259 0.000 1.074 256 R CA 0.905 56.889 56.100 -0.195 0.000 1.076 256 R CB 0.458 30.671 30.300 -0.146 0.000 0.993 256 R HN 0.382 nan 8.270 nan 0.000 0.459 257 T N -0.083 114.246 114.554 -0.375 0.000 2.887 257 T HA 0.530 4.881 4.350 0.000 0.000 0.288 257 T C -1.096 173.086 174.700 -0.863 0.000 1.021 257 T CA -0.791 61.081 62.100 -0.380 0.000 1.000 257 T CB 1.110 69.881 68.868 -0.161 0.000 1.034 257 T HN 0.382 nan 8.240 nan 0.000 0.467 258 Y N 0.051 120.157 120.300 -0.323 0.000 2.442 258 Y HA 0.639 5.189 4.550 0.000 0.000 0.344 258 Y C -1.065 174.622 175.900 -0.354 0.000 0.976 258 Y CA -1.323 56.661 58.100 -0.194 0.000 1.040 258 Y CB 1.777 40.300 38.460 0.104 0.000 1.228 258 Y HN 0.682 nan 8.280 nan 0.000 0.451 259 Y N 0.533 121.035 120.300 0.336 0.000 2.499 259 Y HA 0.740 5.290 4.550 0.000 0.000 0.347 259 Y C 0.203 176.233 175.900 0.218 0.000 0.987 259 Y CA -1.692 56.529 58.100 0.201 0.000 1.044 259 Y CB 1.593 40.106 38.460 0.088 0.000 1.245 259 Y HN 0.749 nan 8.280 nan 0.000 0.461 260 A N 1.353 124.345 122.820 0.286 0.000 2.445 260 A HA 0.113 4.433 4.320 0.000 0.000 0.242 260 A C 0.850 178.514 177.584 0.134 0.000 1.075 260 A CA -0.229 51.953 52.037 0.242 0.000 0.777 260 A CB 0.130 19.213 19.000 0.138 0.000 1.013 260 A HN 0.893 nan 8.150 nan 0.000 0.493 261 D N 1.148 121.615 120.400 0.111 0.000 2.182 261 D HA -0.163 4.477 4.640 0.000 0.000 0.201 261 D C 2.269 178.565 176.300 -0.007 0.000 0.986 261 D CA 1.937 55.971 54.000 0.056 0.000 0.847 261 D CB -0.229 40.602 40.800 0.052 0.000 0.942 261 D HN 0.704 nan 8.370 nan 0.000 0.467 262 S N 0.082 115.767 115.700 -0.026 0.000 2.419 262 S HA -0.128 4.342 4.470 0.000 0.000 0.233 262 S C 1.930 176.406 174.600 -0.207 0.000 1.016 262 S CA 1.386 59.533 58.200 -0.088 0.000 0.974 262 S CB -0.213 62.944 63.200 -0.073 0.000 0.786 262 S HN 0.262 nan 8.310 nan 0.000 0.492 263 V N -3.075 116.686 119.914 -0.255 0.000 3.451 263 V HA 0.451 4.571 4.120 0.000 0.000 0.288 263 V C 0.367 176.270 176.094 -0.317 0.000 1.502 263 V CA -0.564 61.435 62.300 -0.502 0.000 1.026 263 V CB -0.679 30.587 31.823 -0.929 0.000 0.840 263 V HN 0.262 nan 8.190 nan 0.000 0.437 264 K N 1.434 121.755 120.400 -0.133 0.000 2.491 264 K HA 0.353 4.673 4.320 0.000 0.000 0.279 264 K C 1.380 177.901 176.600 -0.133 0.000 1.026 264 K CA 1.555 57.789 56.287 -0.088 0.000 1.070 264 K CB 0.071 32.606 32.500 0.059 0.000 0.887 264 K HN 0.837 nan 8.250 nan 0.000 0.481 265 G N 4.019 112.703 108.800 -0.193 0.000 2.358 265 G HA2 -0.304 3.656 3.960 0.000 0.000 0.224 265 G HA3 -0.304 3.656 3.960 0.000 0.000 0.224 265 G C 1.001 175.830 174.900 -0.119 0.000 1.073 265 G CA 0.299 45.321 45.100 -0.129 0.000 0.635 265 G HN 0.679 nan 8.290 nan 0.000 0.509 266 R N -0.819 119.618 120.500 -0.105 0.000 2.156 266 R HA 0.361 4.702 4.340 0.000 0.000 0.207 266 R C 0.187 176.621 176.300 0.223 0.000 1.040 266 R CA 0.531 56.650 56.100 0.031 0.000 1.013 266 R CB 0.176 30.503 30.300 0.044 0.000 0.931 266 R HN 0.287 nan 8.270 nan 0.000 0.465 267 F N 1.076 120.838 119.950 -0.314 0.000 2.480 267 F HA 0.346 4.874 4.527 0.000 0.000 0.329 267 F C 0.530 175.998 175.800 -0.553 0.000 1.091 267 F CA -1.384 56.406 58.000 -0.349 0.000 0.972 267 F CB 1.823 40.665 39.000 -0.263 0.000 1.150 267 F HN -0.144 nan 8.300 nan 0.000 0.467 268 T N 0.876 115.315 114.554 -0.190 0.000 2.909 268 T HA 0.832 5.182 4.350 0.000 0.000 0.299 268 T C -0.785 173.942 174.700 0.044 0.000 1.073 268 T CA -0.705 61.329 62.100 -0.109 0.000 0.999 268 T CB 1.825 70.636 68.868 -0.094 0.000 1.098 268 T HN 0.351 nan 8.240 nan 0.000 0.477 269 I N 1.416 122.126 120.570 0.233 0.000 2.530 269 I HA 0.800 4.970 4.170 0.000 0.000 0.297 269 I C 0.157 176.220 176.117 -0.090 0.000 1.011 269 I CA -0.964 60.374 61.300 0.063 0.000 1.107 269 I CB 1.855 39.948 38.000 0.155 0.000 1.285 269 I HN 1.094 nan 8.210 nan 0.000 0.436 270 A N 5.030 127.707 122.820 -0.239 0.000 2.568 270 A HA 0.887 5.207 4.320 0.000 0.000 0.291 270 A C -1.851 175.422 177.584 -0.518 0.000 1.159 270 A CA -0.465 51.373 52.037 -0.331 0.000 0.679 270 A CB 1.751 20.740 19.000 -0.018 0.000 1.285 270 A HN 0.549 nan 8.150 nan 0.000 0.428 271 I N 0.630 120.964 120.570 -0.393 0.000 2.730 271 I HA 0.454 4.624 4.170 0.000 0.000 0.298 271 I C -0.737 175.320 176.117 -0.099 0.000 1.089 271 I CA -0.464 60.616 61.300 -0.367 0.000 1.041 271 I CB 1.967 39.808 38.000 -0.264 0.000 1.235 271 I HN 0.833 nan 8.210 nan 0.000 0.423 272 D N 4.763 125.086 120.400 -0.129 0.000 2.358 272 D HA 0.037 4.677 4.640 0.000 0.000 0.244 272 D C 0.323 176.658 176.300 0.058 0.000 1.163 272 D CA -0.100 53.936 54.000 0.061 0.000 0.945 272 D CB 0.598 41.434 40.800 0.060 0.000 1.152 272 D HN 0.500 nan 8.370 nan 0.000 0.451 273 N N 0.798 119.544 118.700 0.077 0.000 2.094 273 N HA -0.167 4.573 4.740 0.000 0.000 0.191 273 N C 1.560 177.107 175.510 0.061 0.000 1.023 273 N CA 2.050 55.139 53.050 0.064 0.000 0.857 273 N CB -0.708 37.813 38.487 0.057 0.000 1.013 273 N HN 0.669 nan 8.380 nan 0.000 0.426 274 A N 0.193 123.049 122.820 0.060 0.000 2.167 274 A HA 0.062 4.382 4.320 0.000 0.000 0.214 274 A C 0.549 178.178 177.584 0.075 0.000 1.151 274 A CA 0.450 52.522 52.037 0.059 0.000 0.735 274 A CB -0.054 18.977 19.000 0.052 0.000 0.802 274 A HN 0.147 nan 8.150 nan 0.000 0.467 275 K N -0.996 119.455 120.400 0.086 0.000 3.192 275 K HA -0.124 4.196 4.320 0.000 0.000 0.278 275 K C 0.119 176.857 176.600 0.230 0.000 1.164 275 K CA 1.038 57.409 56.287 0.140 0.000 0.816 275 K CB -2.223 30.365 32.500 0.147 0.000 1.256 275 K HN 0.613 nan 8.250 nan 0.000 0.497 276 N N -0.660 118.148 118.700 0.181 0.000 2.171 276 N HA 0.078 4.818 4.740 0.000 0.000 0.212 276 N C -0.669 175.002 175.510 0.268 0.000 1.184 276 N CA 0.282 53.444 53.050 0.186 0.000 0.888 276 N CB 1.191 39.715 38.487 0.062 0.000 1.038 276 N HN 0.166 nan 8.380 nan 0.000 0.517 277 T N 0.536 115.180 114.554 0.149 0.000 2.991 277 T HA 0.378 4.728 4.350 0.000 0.000 0.303 277 T C -0.471 173.925 174.700 -0.506 0.000 1.015 277 T CA -0.375 61.689 62.100 -0.060 0.000 1.007 277 T CB 2.868 71.620 68.868 -0.193 0.000 1.034 277 T HN -0.343 nan 8.240 nan 0.000 0.446 278 V N 3.612 123.204 119.914 -0.537 0.000 2.483 278 V HA 0.579 4.699 4.120 0.000 0.000 0.295 278 V C -1.192 174.697 176.094 -0.342 0.000 1.035 278 V CA -0.780 61.131 62.300 -0.647 0.000 0.896 278 V CB 1.172 32.569 31.823 -0.710 0.000 0.986 278 V HN 0.798 nan 8.190 nan 0.000 0.447 279 Y N 4.070 124.344 120.300 -0.043 0.000 2.446 279 Y HA 0.714 5.264 4.550 0.000 0.000 0.338 279 Y C -0.255 175.548 175.900 -0.162 0.000 1.055 279 Y CA -1.311 56.766 58.100 -0.038 0.000 1.101 279 Y CB 1.641 40.027 38.460 -0.123 0.000 1.221 279 Y HN 0.456 nan 8.280 nan 0.000 0.460 280 L N 3.203 124.261 121.223 -0.275 0.000 2.353 280 L HA 0.501 4.841 4.340 0.000 0.000 0.270 280 L C -0.743 175.785 176.870 -0.570 0.000 1.003 280 L CA -0.698 53.718 54.840 -0.707 0.000 0.862 280 L CB 0.971 42.036 42.059 -1.656 0.000 1.221 280 L HN 0.705 nan 8.230 nan 0.000 0.430 281 Q N 4.070 123.619 119.800 -0.418 0.000 2.260 281 Q HA 0.835 5.175 4.340 0.000 0.000 0.242 281 Q C -1.716 173.931 176.000 -0.587 0.000 0.932 281 Q CA -0.012 55.542 55.803 -0.416 0.000 0.891 281 Q CB 1.314 29.889 28.738 -0.273 0.000 1.222 281 Q HN 0.756 nan 8.270 nan 0.000 0.453 282 L N 2.012 123.264 121.223 0.048 0.000 2.672 282 L HA 0.495 4.835 4.340 0.000 0.000 0.256 282 L C -1.038 175.867 176.870 0.058 0.000 0.946 282 L CA -0.744 54.145 54.840 0.082 0.000 0.889 282 L CB 2.327 44.407 42.059 0.035 0.000 1.441 282 L HN 0.626 nan 8.230 nan 0.000 0.418 283 K N 1.514 121.958 120.400 0.073 0.000 2.295 283 K HA 0.543 4.863 4.320 0.000 0.000 0.239 283 K C 0.536 177.169 176.600 0.054 0.000 0.991 283 K CA -0.885 55.429 56.287 0.045 0.000 0.845 283 K CB 2.379 34.896 32.500 0.029 0.000 1.197 283 K HN 0.445 nan 8.250 nan 0.000 0.441 284 L N 0.639 121.885 121.223 0.039 0.000 2.131 284 L HA -0.208 4.132 4.340 0.000 0.000 0.210 284 L C 1.305 178.207 176.870 0.052 0.000 1.092 284 L CA 1.380 56.244 54.840 0.041 0.000 0.759 284 L CB -0.303 41.773 42.059 0.028 0.000 0.903 284 L HN 0.697 nan 8.230 nan 0.000 0.435 285 D N -0.150 120.277 120.400 0.045 0.000 2.309 285 D HA -0.165 4.475 4.640 0.000 0.000 0.212 285 D C 1.418 177.762 176.300 0.074 0.000 0.968 285 D CA 0.800 54.827 54.000 0.044 0.000 0.882 285 D CB 0.026 40.840 40.800 0.022 0.000 0.918 285 D HN 0.266 nan 8.370 nan 0.000 0.503 286 D N -0.571 119.899 120.400 0.117 0.000 2.349 286 D HA -0.017 4.623 4.640 0.000 0.000 0.224 286 D C 0.097 176.557 176.300 0.267 0.000 1.029 286 D CA 0.359 54.495 54.000 0.226 0.000 0.879 286 D CB -0.005 40.983 40.800 0.314 0.000 0.906 286 D HN 0.085 nan 8.370 nan 0.000 0.528 287 T N 1.505 116.157 114.554 0.163 0.000 2.867 287 T HA 0.420 4.770 4.350 0.000 0.000 0.297 287 T C 0.286 175.063 174.700 0.129 0.000 0.989 287 T CA 0.096 62.285 62.100 0.149 0.000 1.159 287 T CB 0.870 69.790 68.868 0.087 0.000 0.928 287 T HN 0.190 nan 8.240 nan 0.000 0.538 288 A N 3.024 125.937 122.820 0.156 0.000 2.452 288 A HA 0.543 4.863 4.320 0.000 0.000 0.294 288 A C -1.253 176.353 177.584 0.037 0.000 1.010 288 A CA -0.823 51.228 52.037 0.024 0.000 0.613 288 A CB 0.595 19.505 19.000 -0.150 0.000 1.363 288 A HN 0.562 nan 8.150 nan 0.000 0.463 289 V N 1.168 121.052 119.914 -0.050 0.000 2.432 289 V HA 0.459 4.579 4.120 0.000 0.000 0.275 289 V C -1.023 174.943 176.094 -0.213 0.000 1.043 289 V CA -0.009 62.239 62.300 -0.086 0.000 0.925 289 V CB 0.676 32.405 31.823 -0.157 0.000 0.985 289 V HN 0.647 nan 8.190 nan 0.000 0.466 290 Y N 4.467 124.716 120.300 -0.085 0.000 2.330 290 Y HA 0.593 5.143 4.550 0.000 0.000 0.336 290 Y C -0.349 175.601 175.900 0.084 0.000 1.036 290 Y CA -0.507 57.674 58.100 0.136 0.000 1.125 290 Y CB 1.258 39.844 38.460 0.211 0.000 1.194 290 Y HN 0.524 nan 8.280 nan 0.000 0.469 291 Y N 1.716 122.337 120.300 0.535 0.000 2.409 291 Y HA 0.529 5.079 4.550 0.000 0.000 0.343 291 Y C -0.035 175.999 175.900 0.224 0.000 0.973 291 Y CA -1.366 56.971 58.100 0.395 0.000 1.064 291 Y CB 1.356 40.071 38.460 0.424 0.000 1.207 291 Y HN 0.713 nan 8.280 nan 0.000 0.452 292 c N 0.852 119.431 118.600 -0.034 0.000 2.365 292 c HA 1.032 5.602 4.570 0.000 0.000 0.349 292 c C 0.011 173.957 174.090 -0.241 0.000 1.191 292 c CA -0.673 55.321 56.329 -0.558 0.000 2.114 292 c CB 0.378 42.212 42.510 -1.126 0.000 2.367 292 c HN 1.040 nan 8.230 nan 0.000 0.530 293 A N 1.489 124.106 122.820 -0.340 0.000 2.587 293 A HA 0.905 5.225 4.320 0.000 0.000 0.293 293 A C -0.641 176.912 177.584 -0.052 0.000 1.087 293 A CA -0.088 51.669 52.037 -0.467 0.000 0.692 293 A CB 1.212 19.363 19.000 -1.414 0.000 1.291 293 A HN 2.360 nan 8.150 nan 0.000 0.407 294 V N -0.987 118.947 119.914 0.033 0.000 2.823 294 V HA 0.988 5.108 4.120 0.000 0.000 0.312 294 V C -0.521 175.715 176.094 0.235 0.000 1.072 294 V CA -0.867 61.556 62.300 0.204 0.000 0.937 294 V CB 1.585 33.407 31.823 -0.002 0.000 1.013 294 V HN 1.382 nan 8.190 nan 0.000 0.430 295 R N 3.141 123.800 120.500 0.265 0.000 2.774 295 R HA 0.754 5.095 4.340 0.000 0.000 0.272 295 R C -1.113 175.316 176.300 0.215 0.000 1.000 295 R CA -1.006 55.144 56.100 0.083 0.000 0.906 295 R CB 2.120 32.139 30.300 -0.469 0.000 1.227 295 R HN 0.696 nan 8.270 nan 0.000 0.468 296 M N 1.637 121.274 119.600 0.061 0.000 2.250 296 M HA 0.313 4.793 4.480 0.000 0.000 0.344 296 M C -2.076 174.201 176.300 -0.038 0.000 1.150 296 M CA -1.758 53.485 55.300 -0.094 0.000 1.147 296 M CB 1.071 33.585 32.600 -0.143 0.000 1.498 296 M HN 0.343 nan 8.290 nan 0.000 0.461 297 P HA -0.051 nan 4.420 nan 0.000 0.266 297 P C -1.204 176.156 177.300 0.100 0.000 1.195 297 P CA 0.381 63.476 63.100 -0.008 0.000 0.768 297 P CB 0.068 31.804 31.700 0.061 0.000 0.838 298 Y N -0.688 119.583 120.300 -0.048 0.000 3.234 298 Y HA -0.271 4.279 4.550 0.000 0.000 0.207 298 Y C 1.247 177.102 175.900 -0.074 0.000 1.316 298 Y CA 0.667 58.729 58.100 -0.062 0.000 1.309 298 Y CB -2.493 35.936 38.460 -0.052 0.000 1.408 298 Y HN 0.437 nan 8.280 nan 0.000 0.544 299 S N -2.288 113.401 115.700 -0.019 0.000 4.150 299 S HA 0.615 5.086 4.470 0.000 0.000 0.193 299 S C -0.323 174.229 174.600 -0.080 0.000 1.010 299 S CA -0.484 57.689 58.200 -0.044 0.000 1.650 299 S CB 0.882 64.039 63.200 -0.072 0.000 0.823 299 S HN 0.108 nan 8.310 nan 0.000 0.794 300 Y N 1.762 122.073 120.300 0.018 0.000 2.387 300 Y HA 0.499 5.049 4.550 0.000 0.000 0.330 300 Y C 0.878 176.712 175.900 -0.110 0.000 1.133 300 Y CA -0.693 57.344 58.100 -0.106 0.000 1.152 300 Y CB 1.039 39.236 38.460 -0.438 0.000 1.215 300 Y HN 0.495 nan 8.280 nan 0.000 0.466 301 D N 0.595 120.941 120.400 -0.090 0.000 2.323 301 D HA 0.001 4.642 4.640 0.000 0.000 0.218 301 D C -0.670 175.215 176.300 -0.691 0.000 0.973 301 D CA 1.221 55.019 54.000 -0.336 0.000 0.890 301 D CB 0.391 41.022 40.800 -0.282 0.000 1.011 301 D HN 0.363 nan 8.370 nan 0.000 0.499 302 Y N -1.361 118.871 120.300 -0.113 0.000 2.524 302 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 302 Y C -0.975 174.764 175.900 -0.269 0.000 1.005 302 Y CA -1.181 56.867 58.100 -0.086 0.000 1.025 302 Y CB 1.453 39.818 38.460 -0.158 0.000 1.275 302 Y HN -0.248 nan 8.280 nan 0.000 0.460 303 W N 0.422 121.791 121.300 0.116 0.000 2.936 303 W HA 0.701 5.361 4.660 0.000 0.000 0.338 303 W C 0.239 176.804 176.519 0.077 0.000 1.121 303 W CA -1.141 56.233 57.345 0.048 0.000 1.209 303 W CB 1.712 31.146 29.460 -0.044 0.000 1.420 303 W HN 0.722 nan 8.180 nan 0.000 0.516 304 G N 0.380 109.374 108.800 0.323 0.000 2.580 304 G HA2 0.202 4.162 3.960 0.000 0.000 0.278 304 G HA3 0.202 4.162 3.960 0.000 0.000 0.278 304 G C 0.208 175.317 174.900 0.348 0.000 1.212 304 G CA -0.450 44.797 45.100 0.245 0.000 0.939 304 G HN 0.598 nan 8.290 nan 0.000 0.513 305 Q N -0.491 119.456 119.800 0.245 0.000 2.432 305 Q HA 0.235 4.575 4.340 0.000 0.000 0.205 305 Q C 1.144 177.282 176.000 0.228 0.000 0.945 305 Q CA 0.626 56.579 55.803 0.249 0.000 0.924 305 Q CB 0.325 29.149 28.738 0.143 0.000 1.016 305 Q HN 0.989 nan 8.270 nan 0.000 0.503 306 G N 0.835 109.694 108.800 0.099 0.000 2.692 306 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 306 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 306 G C -0.805 174.031 174.900 -0.107 0.000 1.243 306 G CA -0.269 44.652 45.100 -0.298 0.000 0.782 306 G HN 0.049 nan 8.290 nan 0.000 0.625 307 T N 0.043 114.556 114.554 -0.067 0.000 2.921 307 T HA 0.580 4.930 4.350 0.000 0.000 0.297 307 T C -0.117 174.614 174.700 0.053 0.000 1.013 307 T CA -0.191 61.926 62.100 0.027 0.000 0.990 307 T CB 1.666 70.587 68.868 0.087 0.000 1.023 307 T HN 1.015 nan 8.240 nan 0.000 0.447 308 Q N 3.108 122.933 119.800 0.041 0.000 2.286 308 Q HA 0.566 4.906 4.340 0.000 0.000 0.257 308 Q C -1.321 174.727 176.000 0.080 0.000 0.941 308 Q CA -0.172 55.671 55.803 0.066 0.000 0.912 308 Q CB 0.871 29.632 28.738 0.039 0.000 1.192 308 Q HN 0.498 nan 8.270 nan 0.000 0.410 309 V N 4.396 124.394 119.914 0.139 0.000 2.444 309 V HA 0.471 4.591 4.120 0.000 0.000 0.294 309 V C -0.708 175.447 176.094 0.102 0.000 1.022 309 V CA -0.670 61.684 62.300 0.089 0.000 0.850 309 V CB 2.029 33.889 31.823 0.061 0.000 0.992 309 V HN 0.896 nan 8.190 nan 0.000 0.426 310 T N 4.507 119.091 114.554 0.050 0.000 2.791 310 T HA 0.509 4.859 4.350 0.000 0.000 0.288 310 T C -0.347 174.372 174.700 0.032 0.000 0.999 310 T CA -0.387 61.741 62.100 0.048 0.000 0.952 310 T CB 1.510 70.397 68.868 0.032 0.000 0.938 310 T HN 0.311 nan 8.240 nan 0.000 0.444 311 V N 4.212 124.152 119.914 0.043 0.000 2.350 311 V HA 0.517 4.637 4.120 0.000 0.000 0.276 311 V C 0.455 176.563 176.094 0.024 0.000 1.028 311 V CA -0.799 61.519 62.300 0.030 0.000 0.860 311 V CB 1.072 32.922 31.823 0.045 0.000 0.990 311 V HN 1.028 nan 8.190 nan 0.000 0.453 312 S N 3.399 119.106 115.700 0.013 0.000 2.509 312 S HA 0.612 5.082 4.470 0.000 0.000 0.297 312 S C 0.160 174.765 174.600 0.008 0.000 1.118 312 S CA -0.649 57.557 58.200 0.011 0.000 1.074 312 S CB 1.583 64.787 63.200 0.007 0.000 1.038 312 S HN 0.568 nan 8.310 nan 0.000 0.498 313 S N 0.000 115.705 115.700 0.008 0.000 2.498 313 S HA 0.000 4.470 4.470 0.000 0.000 0.327 313 S CA 0.000 58.204 58.200 0.006 0.000 1.107 313 S CB 0.000 63.204 63.200 0.006 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517