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 1pue_1_F DATA FIRST_RESID 171 DATA SEQUENCE KIRLYQFLLD LLRSGDMKDS IWWVDKDKGT FQFSSKHKEA LAHRWGIQKG DATA SEQUENCE NRKKMTYEKM ARALRNYGKT GEVKKVKKKL TYQFSGEVL 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 171 K HA 0.000 nan 4.320 nan 0.000 0.191 171 K C 0.000 176.657 176.600 0.095 0.000 0.988 171 K CA 0.000 56.330 56.287 0.072 0.000 0.838 171 K CB 0.000 32.542 32.500 0.071 0.000 1.064 172 I N 1.677 122.327 120.570 0.133 0.000 6.431 172 I HA -0.310 3.861 4.170 0.001 0.000 0.126 172 I C 0.496 176.605 176.117 -0.014 0.000 1.825 172 I CA 0.344 61.776 61.300 0.219 0.000 2.040 172 I CB -1.096 37.135 38.000 0.386 0.000 3.487 172 I HN 0.415 nan 8.210 nan 0.000 0.170 173 R N 1.147 121.658 120.500 0.018 0.000 2.127 173 R HA 0.099 4.439 4.340 0.001 0.000 0.217 173 R C 2.148 178.344 176.300 -0.174 0.000 1.074 173 R CA 0.879 56.934 56.100 -0.074 0.000 0.991 173 R CB 0.089 30.488 30.300 0.165 0.000 0.895 173 R HN 0.569 nan 8.270 nan 0.000 0.450 174 L N 1.488 122.659 121.223 -0.088 0.000 2.034 174 L HA -0.297 4.044 4.340 0.001 0.000 0.217 174 L C 2.613 179.348 176.870 -0.224 0.000 1.077 174 L CA 2.106 56.653 54.840 -0.489 0.000 0.769 174 L CB -0.414 41.470 42.059 -0.292 0.000 0.890 174 L HN 0.265 nan 8.230 nan 0.000 0.435 175 Y N -1.167 119.193 120.300 0.099 0.000 2.352 175 Y HA -0.194 4.356 4.550 0.001 0.000 0.292 175 Y C 2.430 178.383 175.900 0.088 0.000 1.136 175 Y CA 1.044 59.206 58.100 0.103 0.000 1.227 175 Y CB -0.918 37.517 38.460 -0.041 0.000 0.991 175 Y HN 0.179 nan 8.280 nan 0.000 0.545 176 Q N 0.557 120.074 119.800 -0.472 0.000 2.049 176 Q HA -0.108 4.232 4.340 0.001 0.000 0.198 176 Q C 2.065 178.002 176.000 -0.106 0.000 0.971 176 Q CA 1.883 57.529 55.803 -0.261 0.000 0.833 176 Q CB -0.913 27.621 28.738 -0.339 0.000 0.896 176 Q HN 0.566 nan 8.270 nan 0.000 0.434 177 F N 0.196 120.012 119.950 -0.224 0.000 2.087 177 F HA -0.235 4.293 4.527 0.001 0.000 0.299 177 F C 1.475 177.175 175.800 -0.167 0.000 1.100 177 F CA 1.670 59.574 58.000 -0.160 0.000 1.226 177 F CB -0.199 38.622 39.000 -0.298 0.000 0.983 177 F HN 0.126 nan 8.300 nan 0.000 0.479 178 L N -0.747 120.405 121.223 -0.118 0.000 2.156 178 L HA -0.133 4.207 4.340 0.001 0.000 0.208 178 L C 2.303 179.015 176.870 -0.264 0.000 1.095 178 L CA 0.369 55.069 54.840 -0.232 0.000 0.770 178 L CB -0.710 41.240 42.059 -0.181 0.000 0.914 178 L HN 0.261 nan 8.230 nan 0.000 0.439 179 L N 0.126 121.229 121.223 -0.200 0.000 2.027 179 L HA -0.171 4.170 4.340 0.001 0.000 0.206 179 L C 1.994 178.699 176.870 -0.275 0.000 1.074 179 L CA 1.845 56.450 54.840 -0.391 0.000 0.745 179 L CB -0.644 41.148 42.059 -0.446 0.000 0.898 179 L HN 0.170 nan 8.230 nan 0.000 0.433 180 D N -0.738 119.523 120.400 -0.231 0.000 2.178 180 D HA -0.161 4.480 4.640 0.001 0.000 0.201 180 D C 2.153 178.318 176.300 -0.225 0.000 0.980 180 D CA 1.038 54.923 54.000 -0.192 0.000 0.842 180 D CB -0.030 40.670 40.800 -0.166 0.000 0.948 180 D HN 0.222 nan 8.370 nan 0.000 0.472 181 L N 0.135 121.159 121.223 -0.332 0.000 2.179 181 L HA -0.053 4.288 4.340 0.001 0.000 0.208 181 L C 2.106 178.829 176.870 -0.246 0.000 1.096 181 L CA 0.683 55.337 54.840 -0.309 0.000 0.779 181 L CB -0.568 41.245 42.059 -0.409 0.000 0.922 181 L HN 0.062 nan 8.230 nan 0.000 0.443 182 L N -0.465 120.566 121.223 -0.321 0.000 2.007 182 L HA -0.106 4.234 4.340 0.001 0.000 0.205 182 L C 2.665 179.506 176.870 -0.047 0.000 1.073 182 L CA 1.594 56.213 54.840 -0.368 0.000 0.744 182 L CB -0.959 40.604 42.059 -0.827 0.000 0.898 182 L HN 0.233 nan 8.230 nan 0.000 0.435 183 R N -1.069 119.445 120.500 0.024 0.000 2.127 183 R HA -0.090 4.250 4.340 0.001 0.000 0.238 183 R C 1.809 178.135 176.300 0.042 0.000 1.134 183 R CA 1.382 57.545 56.100 0.105 0.000 0.975 183 R CB -0.257 30.075 30.300 0.054 0.000 0.865 183 R HN 0.272 nan 8.270 nan 0.000 0.447 184 S N -0.377 115.312 115.700 -0.018 0.000 2.631 184 S HA 0.110 4.580 4.470 0.001 0.000 0.217 184 S C 1.020 175.615 174.600 -0.008 0.000 0.958 184 S CA 0.466 58.654 58.200 -0.021 0.000 0.920 184 S CB 0.905 64.073 63.200 -0.053 0.000 0.776 184 S HN 0.631 nan 8.310 nan 0.000 0.517 185 G N 2.516 111.324 108.800 0.013 0.000 2.296 185 G HA2 -0.274 3.686 3.960 0.001 0.000 0.282 185 G HA3 -0.274 3.686 3.960 0.001 0.000 0.282 185 G C -0.259 174.642 174.900 0.002 0.000 1.014 185 G CA 0.409 45.527 45.100 0.029 0.000 0.812 185 G HN 0.501 nan 8.290 nan 0.000 0.508 186 D N -0.197 120.181 120.400 -0.037 0.000 2.264 186 D HA 0.477 5.118 4.640 0.001 0.000 0.250 186 D C 1.589 177.862 176.300 -0.044 0.000 1.113 186 D CA -0.210 53.761 54.000 -0.048 0.000 0.871 186 D CB 0.045 40.794 40.800 -0.085 0.000 1.167 186 D HN 0.355 nan 8.370 nan 0.000 0.447 187 M N 1.903 121.498 119.600 -0.008 0.000 2.537 187 M HA -0.261 4.219 4.480 0.001 0.000 0.205 187 M C 0.637 176.990 176.300 0.088 0.000 0.450 187 M CA 0.262 55.578 55.300 0.028 0.000 0.553 187 M CB -1.089 31.521 32.600 0.018 0.000 2.046 187 M HN 0.282 nan 8.290 nan 0.000 0.797 188 K N 0.891 121.349 120.400 0.097 0.000 2.519 188 K HA -0.076 4.244 4.320 0.001 0.000 0.196 188 K C 1.130 177.912 176.600 0.303 0.000 1.041 188 K CA 1.249 57.653 56.287 0.195 0.000 0.954 188 K CB 0.057 32.623 32.500 0.109 0.000 0.774 188 K HN 0.456 nan 8.250 nan 0.000 0.480 189 D N -1.464 119.069 120.400 0.222 0.000 2.249 189 D HA -0.003 4.637 4.640 0.001 0.000 0.205 189 D C 1.291 177.923 176.300 0.553 0.000 0.962 189 D CA 0.811 54.973 54.000 0.271 0.000 0.860 189 D CB 0.321 41.129 40.800 0.014 0.000 0.955 189 D HN 0.066 nan 8.370 nan 0.000 0.505 190 S N 0.033 115.963 115.700 0.383 0.000 2.427 190 S HA 0.168 4.639 4.470 0.001 0.000 0.224 190 S C 1.034 175.659 174.600 0.043 0.000 1.047 190 S CA -0.143 58.232 58.200 0.292 0.000 0.953 190 S CB 1.222 64.556 63.200 0.224 0.000 0.824 190 S HN 0.160 nan 8.310 nan 0.000 0.502 191 I N 1.129 121.685 120.570 -0.024 0.000 2.619 191 I HA 0.559 4.729 4.170 0.001 0.000 0.292 191 I C -2.256 173.758 176.117 -0.171 0.000 1.100 191 I CA -1.147 59.890 61.300 -0.438 0.000 1.043 191 I CB 1.818 39.538 38.000 -0.467 0.000 1.239 191 I HN 0.447 nan 8.210 nan 0.000 0.420 192 W N 4.156 125.359 121.300 -0.161 0.000 3.137 192 W HA 0.568 5.228 4.660 0.001 0.000 0.324 192 W C -2.082 174.414 176.519 -0.037 0.000 1.253 192 W CA -1.275 56.001 57.345 -0.115 0.000 1.183 192 W CB -0.056 29.406 29.460 0.002 0.000 1.424 192 W HN 0.351 nan 8.180 nan 0.000 0.566 193 W N 1.672 123.173 121.300 0.334 0.000 2.170 193 W HA 0.347 5.007 4.660 0.001 0.000 0.336 193 W C 1.180 177.882 176.519 0.305 0.000 1.283 193 W CA -0.356 57.147 57.345 0.263 0.000 1.224 193 W CB 1.259 30.832 29.460 0.189 0.000 1.132 193 W HN 0.404 nan 8.180 nan 0.000 0.571 194 V N -1.343 118.897 119.914 0.543 0.000 3.432 194 V HA 0.296 4.417 4.120 0.001 0.000 0.298 194 V C -0.355 175.892 176.094 0.255 0.000 1.464 194 V CA 0.121 62.639 62.300 0.363 0.000 1.046 194 V CB 0.404 32.389 31.823 0.271 0.000 0.887 194 V HN 0.646 nan 8.190 nan 0.000 0.441 195 D N 0.924 121.490 120.400 0.276 0.000 2.732 195 D HA 0.049 4.689 4.640 0.001 0.000 0.203 195 D C 0.724 177.003 176.300 -0.034 0.000 1.342 195 D CA 0.059 54.122 54.000 0.106 0.000 1.190 195 D CB 1.015 41.870 40.800 0.090 0.000 1.406 195 D HN 0.209 nan 8.370 nan 0.000 0.597 196 K N 0.943 121.167 120.400 -0.294 0.000 2.113 196 K HA -0.181 4.140 4.320 0.001 0.000 0.208 196 K C 0.986 177.219 176.600 -0.613 0.000 1.047 196 K CA 1.546 57.248 56.287 -0.973 0.000 0.928 196 K CB 0.304 32.282 32.500 -0.869 0.000 0.716 196 K HN 0.272 nan 8.250 nan 0.000 0.446 197 D N 0.333 120.555 120.400 -0.298 0.000 2.144 197 D HA -0.129 4.512 4.640 0.001 0.000 0.200 197 D C 1.601 177.836 176.300 -0.109 0.000 0.978 197 D CA 1.194 55.087 54.000 -0.177 0.000 0.833 197 D CB 0.073 40.809 40.800 -0.107 0.000 0.961 197 D HN 0.293 nan 8.370 nan 0.000 0.470 198 K N -0.455 119.910 120.400 -0.060 0.000 2.314 198 K HA 0.126 4.446 4.320 0.001 0.000 0.198 198 K C 1.032 177.681 176.600 0.082 0.000 1.045 198 K CA 0.574 56.869 56.287 0.013 0.000 0.988 198 K CB 0.756 33.278 32.500 0.037 0.000 0.783 198 K HN 0.142 nan 8.250 nan 0.000 0.484 199 G N 2.615 111.463 108.800 0.081 0.000 2.149 199 G HA2 -0.222 3.739 3.960 0.001 0.000 0.235 199 G HA3 -0.222 3.739 3.960 0.001 0.000 0.235 199 G C -0.013 175.330 174.900 0.738 0.000 1.018 199 G CA 0.363 45.701 45.100 0.398 0.000 0.728 199 G HN 0.309 nan 8.290 nan 0.000 0.508 200 T N -0.218 114.646 114.554 0.516 0.000 2.744 200 T HA 0.675 5.025 4.350 0.001 0.000 0.291 200 T C -0.097 174.888 174.700 0.475 0.000 0.957 200 T CA -0.352 61.945 62.100 0.327 0.000 1.002 200 T CB 1.421 70.375 68.868 0.144 0.000 0.919 200 T HN 1.196 nan 8.240 nan 0.000 0.468 201 F N 0.220 120.237 119.950 0.111 0.000 2.561 201 F HA 0.788 5.316 4.527 0.001 0.000 0.321 201 F C -0.438 175.198 175.800 -0.275 0.000 1.065 201 F CA -1.430 56.480 58.000 -0.150 0.000 0.934 201 F CB 1.874 40.586 39.000 -0.481 0.000 1.215 201 F HN 0.608 nan 8.300 nan 0.000 0.471 202 Q N 2.060 121.648 119.800 -0.354 0.000 2.347 202 Q HA 0.497 4.838 4.340 0.001 0.000 0.271 202 Q C -1.997 173.480 176.000 -0.872 0.000 1.064 202 Q CA -0.781 54.732 55.803 -0.483 0.000 0.800 202 Q CB 2.079 30.630 28.738 -0.313 0.000 1.304 202 Q HN 0.736 nan 8.270 nan 0.000 0.438 203 F N 0.674 120.386 119.950 -0.397 0.000 2.377 203 F HA 0.312 4.840 4.527 0.001 0.000 0.328 203 F C 0.771 176.264 175.800 -0.512 0.000 1.094 203 F CA -0.196 57.537 58.000 -0.444 0.000 1.093 203 F CB 1.824 40.679 39.000 -0.241 0.000 1.214 203 F HN 0.370 nan 8.300 nan 0.000 0.518 204 S N 1.017 116.582 115.700 -0.224 0.000 2.499 204 S HA 0.090 4.561 4.470 0.001 0.000 0.275 204 S C 1.194 175.783 174.600 -0.018 0.000 1.257 204 S CA -0.273 57.933 58.200 0.009 0.000 1.050 204 S CB 0.973 64.341 63.200 0.281 0.000 0.937 204 S HN 0.756 nan 8.310 nan 0.000 0.490 205 S N 3.956 119.653 115.700 -0.005 0.000 2.382 205 S HA -0.051 4.420 4.470 0.001 0.000 0.228 205 S C 1.396 175.931 174.600 -0.109 0.000 1.027 205 S CA 1.375 59.533 58.200 -0.070 0.000 0.991 205 S CB -0.214 62.971 63.200 -0.025 0.000 0.823 205 S HN 0.756 nan 8.310 nan 0.000 0.469 206 K N -0.080 120.223 120.400 -0.161 0.000 2.393 206 K HA 0.224 4.545 4.320 0.001 0.000 0.193 206 K C 0.792 177.100 176.600 -0.486 0.000 1.026 206 K CA 0.532 56.609 56.287 -0.351 0.000 1.064 206 K CB 0.144 32.332 32.500 -0.520 0.000 0.833 206 K HN 0.423 nan 8.250 nan 0.000 0.521 207 H N -0.775 118.336 119.070 0.068 0.000 3.230 207 H HA 0.133 4.690 4.556 0.001 0.000 0.259 207 H C 0.695 176.065 175.328 0.069 0.000 1.195 207 H CA 0.056 56.155 56.048 0.085 0.000 1.112 207 H CB 0.551 30.395 29.762 0.136 0.000 1.638 207 H HN 0.161 nan 8.280 nan 0.000 0.624 208 K N 0.884 121.321 120.400 0.062 0.000 2.360 208 K HA -0.090 4.230 4.320 0.001 0.000 0.201 208 K C 0.896 177.530 176.600 0.056 0.000 1.046 208 K CA 1.073 57.350 56.287 -0.016 0.000 0.945 208 K CB 0.345 32.579 32.500 -0.444 0.000 0.750 208 K HN 0.057 nan 8.250 nan 0.000 0.464 209 E N 1.275 121.530 120.200 0.092 0.000 2.158 209 E HA -0.049 4.302 4.350 0.001 0.000 0.191 209 E C 2.126 178.853 176.600 0.211 0.000 0.982 209 E CA 1.089 57.575 56.400 0.142 0.000 0.823 209 E CB -0.104 29.659 29.700 0.105 0.000 0.766 209 E HN 0.487 nan 8.360 nan 0.000 0.468 210 A N 1.583 124.536 122.820 0.223 0.000 2.015 210 A HA -0.113 4.207 4.320 0.001 0.000 0.219 210 A C 2.111 179.845 177.584 0.251 0.000 1.163 210 A CA 0.745 52.939 52.037 0.262 0.000 0.646 210 A CB -0.313 18.808 19.000 0.203 0.000 0.806 210 A HN 0.178 nan 8.150 nan 0.000 0.448 211 L N -0.280 121.093 121.223 0.250 0.000 2.023 211 L HA 0.012 4.352 4.340 0.001 0.000 0.205 211 L C 2.655 179.726 176.870 0.335 0.000 1.073 211 L CA 2.363 57.385 54.840 0.304 0.000 0.745 211 L CB -1.553 40.699 42.059 0.320 0.000 0.900 211 L HN 0.364 nan 8.230 nan 0.000 0.435 212 A N -0.719 122.263 122.820 0.269 0.000 1.865 212 A HA -0.309 4.011 4.320 0.001 0.000 0.217 212 A C 2.371 180.105 177.584 0.250 0.000 1.191 212 A CA 1.844 54.027 52.037 0.244 0.000 0.623 212 A CB -1.277 17.843 19.000 0.200 0.000 0.826 212 A HN 0.744 nan 8.150 nan 0.000 0.444 213 H N -0.531 118.622 119.070 0.138 0.000 2.352 213 H HA -0.164 4.392 4.556 0.001 0.000 0.299 213 H C 2.337 177.720 175.328 0.093 0.000 1.097 213 H CA 1.774 57.876 56.048 0.090 0.000 1.311 213 H CB -0.132 29.679 29.762 0.080 0.000 1.377 213 H HN 0.491 nan 8.280 nan 0.000 0.504 214 R N 0.249 120.713 120.500 -0.059 0.000 2.092 214 R HA -0.155 4.186 4.340 0.001 0.000 0.231 214 R C 2.564 178.900 176.300 0.061 0.000 1.119 214 R CA 1.324 57.400 56.100 -0.041 0.000 0.970 214 R CB -0.644 29.759 30.300 0.172 0.000 0.864 214 R HN 0.603 nan 8.270 nan 0.000 0.440 215 W N 0.885 122.073 121.300 -0.186 0.000 2.335 215 W HA -0.160 4.501 4.660 0.000 0.000 0.311 215 W C 1.515 177.805 176.519 -0.381 0.000 1.213 215 W CA 1.458 58.413 57.345 -0.649 0.000 1.274 215 W CB -0.369 28.688 29.460 -0.673 0.000 1.148 215 W HN 0.239 nan 8.180 nan 0.000 0.498 216 G N 1.081 109.617 108.800 -0.440 0.000 2.408 216 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 216 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 216 G C 1.321 176.006 174.900 -0.359 0.000 1.150 216 G CA 1.055 45.860 45.100 -0.492 0.000 0.776 216 G HN 0.155 nan 8.290 nan 0.000 0.542 217 I N 1.043 121.462 120.570 -0.251 0.000 2.208 217 I HA -0.217 3.953 4.170 0.001 0.000 0.245 217 I C 2.665 178.664 176.117 -0.196 0.000 1.097 217 I CA 1.539 62.725 61.300 -0.189 0.000 1.363 217 I CB -1.157 36.726 38.000 -0.195 0.000 1.051 217 I HN 0.338 nan 8.210 nan 0.000 0.413 218 Q N 1.140 120.801 119.800 -0.232 0.000 2.050 218 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 218 Q C 2.071 177.886 176.000 -0.308 0.000 0.980 218 Q CA 1.636 57.319 55.803 -0.200 0.000 0.840 218 Q CB 0.126 28.802 28.738 -0.102 0.000 0.898 218 Q HN 0.229 nan 8.270 nan 0.000 0.424 219 K N -0.676 119.393 120.400 -0.553 0.000 2.366 219 K HA 0.054 4.374 4.320 0.001 0.000 0.198 219 K C 0.801 177.212 176.600 -0.315 0.000 1.044 219 K CA 0.878 56.852 56.287 -0.522 0.000 0.973 219 K CB 0.073 32.090 32.500 -0.805 0.000 0.767 219 K HN 0.459 nan 8.250 nan 0.000 0.475 220 G N 2.545 111.183 108.800 -0.269 0.000 2.256 220 G HA2 -0.267 3.693 3.960 0.001 0.000 0.272 220 G HA3 -0.267 3.693 3.960 0.001 0.000 0.272 220 G C -0.364 174.440 174.900 -0.161 0.000 1.076 220 G CA 0.188 45.185 45.100 -0.173 0.000 0.882 220 G HN 0.410 nan 8.290 nan 0.000 0.497 221 N N -1.225 117.359 118.700 -0.193 0.000 2.354 221 N HA 0.487 5.227 4.740 0.001 0.000 0.246 221 N C 1.549 177.000 175.510 -0.098 0.000 1.285 221 N CA -0.235 52.723 53.050 -0.154 0.000 0.925 221 N CB 0.371 38.749 38.487 -0.181 0.000 1.174 221 N HN 0.237 nan 8.380 nan 0.000 0.478 222 R N 0.414 120.869 120.500 -0.076 0.000 2.062 222 R HA 0.120 4.460 4.340 0.001 0.000 0.226 222 R C 0.149 176.424 176.300 -0.042 0.000 1.125 222 R CA 1.088 57.156 56.100 -0.052 0.000 0.966 222 R CB -0.044 30.230 30.300 -0.043 0.000 0.861 222 R HN 0.387 nan 8.270 nan 0.000 0.433 223 K N 1.432 121.806 120.400 -0.044 0.000 2.148 223 K HA 0.171 4.491 4.320 0.001 0.000 0.239 223 K C -0.243 176.344 176.600 -0.021 0.000 1.018 223 K CA -0.672 55.597 56.287 -0.029 0.000 0.923 223 K CB 0.625 33.108 32.500 -0.028 0.000 1.117 223 K HN -0.062 nan 8.250 nan 0.000 0.477 224 K N 1.406 121.804 120.400 -0.003 0.000 2.297 224 K HA 0.101 4.421 4.320 0.001 0.000 0.286 224 K C -0.076 176.540 176.600 0.026 0.000 1.053 224 K CA -0.412 55.891 56.287 0.027 0.000 0.940 224 K CB 0.562 33.071 32.500 0.016 0.000 1.019 224 K HN 0.361 nan 8.250 nan 0.000 0.475 225 M N 3.993 123.622 119.600 0.047 0.000 2.233 225 M HA 0.106 4.587 4.480 0.001 0.000 0.350 225 M C -0.623 175.730 176.300 0.089 0.000 1.176 225 M CA 0.525 55.854 55.300 0.048 0.000 1.150 225 M CB 0.951 33.572 32.600 0.034 0.000 1.530 225 M HN 0.761 nan 8.290 nan 0.000 0.459 226 T N 2.089 116.684 114.554 0.067 0.000 2.907 226 T HA 0.344 4.695 4.350 0.001 0.000 0.290 226 T C 0.358 175.102 174.700 0.073 0.000 1.066 226 T CA -0.608 61.539 62.100 0.079 0.000 1.012 226 T CB 0.543 69.439 68.868 0.046 0.000 1.184 226 T HN 0.657 nan 8.240 nan 0.000 0.522 227 Y N 0.382 120.661 120.300 -0.035 0.000 2.293 227 Y HA 0.027 4.577 4.550 0.001 0.000 0.291 227 Y C 2.389 178.230 175.900 -0.099 0.000 1.137 227 Y CA 1.931 59.964 58.100 -0.112 0.000 1.202 227 Y CB -0.094 38.283 38.460 -0.137 0.000 0.990 227 Y HN 0.905 nan 8.280 nan 0.000 0.537 228 E N -0.034 120.086 120.200 -0.134 0.000 2.106 228 E HA -0.186 4.165 4.350 0.001 0.000 0.192 228 E C 1.916 178.408 176.600 -0.181 0.000 0.984 228 E CA 1.047 57.341 56.400 -0.177 0.000 0.806 228 E CB 0.038 29.713 29.700 -0.041 0.000 0.750 228 E HN 0.473 nan 8.360 nan 0.000 0.458 229 K N -0.092 120.238 120.400 -0.117 0.000 2.186 229 K HA -0.014 4.306 4.320 0.001 0.000 0.202 229 K C 2.138 178.676 176.600 -0.103 0.000 1.052 229 K CA 0.706 56.943 56.287 -0.083 0.000 0.965 229 K CB -0.012 32.468 32.500 -0.032 0.000 0.746 229 K HN 0.183 nan 8.250 nan 0.000 0.457 230 M N 0.476 119.989 119.600 -0.145 0.000 2.156 230 M HA -0.095 4.385 4.480 0.001 0.000 0.264 230 M C 2.085 178.202 176.300 -0.305 0.000 1.067 230 M CA 1.438 56.637 55.300 -0.169 0.000 1.131 230 M CB -0.019 32.475 32.600 -0.177 0.000 1.368 230 M HN 0.122 nan 8.290 nan 0.000 0.416 231 A N 0.481 123.002 122.820 -0.498 0.000 1.972 231 A HA -0.217 4.103 4.320 0.001 0.000 0.219 231 A C 2.027 179.490 177.584 -0.202 0.000 1.169 231 A CA 1.960 53.732 52.037 -0.442 0.000 0.635 231 A CB -0.679 17.922 19.000 -0.663 0.000 0.810 231 A HN 0.605 nan 8.150 nan 0.000 0.446 232 R N 0.157 120.551 120.500 -0.176 0.000 2.115 232 R HA 0.033 4.373 4.340 0.001 0.000 0.230 232 R C 1.971 178.208 176.300 -0.105 0.000 1.111 232 R CA 1.819 57.855 56.100 -0.107 0.000 0.976 232 R CB -0.627 29.621 30.300 -0.087 0.000 0.870 232 R HN 0.352 nan 8.270 nan 0.000 0.445 233 A N 0.282 123.026 122.820 -0.126 0.000 1.929 233 A HA 0.008 4.328 4.320 0.001 0.000 0.216 233 A C 1.877 179.309 177.584 -0.253 0.000 1.176 233 A CA 0.832 52.773 52.037 -0.160 0.000 0.628 233 A CB -0.418 18.519 19.000 -0.104 0.000 0.816 233 A HN 0.293 nan 8.150 nan 0.000 0.444 234 L N 0.095 121.216 121.223 -0.171 0.000 2.046 234 L HA -0.097 4.244 4.340 0.001 0.000 0.208 234 L C 2.481 179.376 176.870 0.041 0.000 1.077 234 L CA 1.653 56.464 54.840 -0.047 0.000 0.747 234 L CB -1.025 41.004 42.059 -0.050 0.000 0.896 234 L HN 0.364 nan 8.230 nan 0.000 0.432 235 R N -0.588 119.924 120.500 0.020 0.000 2.159 235 R HA -0.164 4.176 4.340 0.001 0.000 0.237 235 R C 1.788 178.093 176.300 0.009 0.000 1.131 235 R CA 1.377 57.502 56.100 0.041 0.000 0.982 235 R CB -0.447 29.858 30.300 0.008 0.000 0.868 235 R HN 0.593 nan 8.270 nan 0.000 0.453 236 N N -0.605 118.045 118.700 -0.084 0.000 2.512 236 N HA -0.131 4.610 4.740 0.001 0.000 0.183 236 N C 0.640 176.147 175.510 -0.005 0.000 1.073 236 N CA 0.390 53.388 53.050 -0.086 0.000 0.911 236 N CB 0.082 38.475 38.487 -0.155 0.000 0.964 236 N HN 0.193 nan 8.380 nan 0.000 0.447 237 Y N 0.441 120.777 120.300 0.059 0.000 2.519 237 Y HA 0.130 4.681 4.550 0.001 0.000 0.287 237 Y C 2.378 178.304 175.900 0.043 0.000 1.128 237 Y CA -0.130 58.005 58.100 0.059 0.000 1.282 237 Y CB -0.677 37.828 38.460 0.075 0.000 1.027 237 Y HN 0.012 nan 8.280 nan 0.000 0.551 238 G N 0.017 108.935 108.800 0.196 0.000 2.462 238 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 238 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 238 G C 1.704 176.656 174.900 0.086 0.000 1.121 238 G CA 0.958 46.127 45.100 0.115 0.000 0.758 238 G HN 0.245 nan 8.290 nan 0.000 0.559 239 K N 0.483 120.938 120.400 0.092 0.000 2.005 239 K HA 0.009 4.329 4.320 0.001 0.000 0.206 239 K C 2.801 179.446 176.600 0.075 0.000 1.044 239 K CA 1.661 57.990 56.287 0.069 0.000 0.942 239 K CB -0.957 31.580 32.500 0.062 0.000 0.727 239 K HN 0.364 nan 8.250 nan 0.000 0.439 240 T N -2.715 111.905 114.554 0.110 0.000 3.085 240 T HA 0.175 4.526 4.350 0.001 0.000 0.263 240 T C 1.545 176.272 174.700 0.046 0.000 1.127 240 T CA 0.730 62.884 62.100 0.091 0.000 1.103 240 T CB -0.019 68.927 68.868 0.131 0.000 0.921 240 T HN 0.359 nan 8.240 nan 0.000 0.510 241 G N 1.306 110.137 108.800 0.050 0.000 2.234 241 G HA2 -0.310 3.651 3.960 0.001 0.000 0.235 241 G HA3 -0.310 3.651 3.960 0.001 0.000 0.235 241 G C 0.732 175.593 174.900 -0.065 0.000 0.997 241 G CA 0.360 45.462 45.100 0.004 0.000 0.623 241 G HN 0.513 nan 8.290 nan 0.000 0.514 242 E N -0.189 119.889 120.200 -0.202 0.000 2.114 242 E HA 0.145 4.496 4.350 0.001 0.000 0.199 242 E C 1.109 177.567 176.600 -0.236 0.000 1.008 242 E CA 1.684 57.818 56.400 -0.444 0.000 0.810 242 E CB -0.002 29.037 29.700 -1.101 0.000 0.739 242 E HN 0.667 nan 8.360 nan 0.000 0.456 243 V N 0.632 120.475 119.914 -0.118 0.000 2.760 243 V HA 0.312 4.432 4.120 0.001 0.000 0.309 243 V C -0.774 175.397 176.094 0.128 0.000 1.077 243 V CA -1.172 61.155 62.300 0.046 0.000 0.910 243 V CB 2.193 34.096 31.823 0.134 0.000 1.008 243 V HN 0.091 nan 8.190 nan 0.000 0.424 244 K N 1.734 122.188 120.400 0.090 0.000 2.371 244 K HA 0.775 5.095 4.320 0.001 0.000 0.251 244 K C -1.085 175.503 176.600 -0.020 0.000 0.934 244 K CA -1.128 55.191 56.287 0.053 0.000 0.798 244 K CB 2.725 35.233 32.500 0.014 0.000 1.204 244 K HN 0.390 nan 8.250 nan 0.000 0.427 245 K N 2.108 122.447 120.400 -0.102 0.000 2.297 245 K HA 0.119 4.439 4.320 0.001 0.000 0.286 245 K C -0.545 175.882 176.600 -0.288 0.000 1.053 245 K CA -0.589 55.462 56.287 -0.392 0.000 0.940 245 K CB 0.843 33.130 32.500 -0.355 0.000 1.019 245 K HN 0.611 nan 8.250 nan 0.000 0.475 246 V N 2.000 121.715 119.914 -0.332 0.000 2.532 246 V HA 0.468 4.588 4.120 0.001 0.000 0.295 246 V C 0.015 175.997 176.094 -0.187 0.000 1.041 246 V CA -0.754 61.426 62.300 -0.200 0.000 0.926 246 V CB 1.512 33.242 31.823 -0.156 0.000 0.992 246 V HN 0.657 nan 8.190 nan 0.000 0.457 247 K N 4.019 124.346 120.400 -0.121 0.000 2.620 247 K HA 0.126 4.447 4.320 0.001 0.000 0.234 247 K C -0.151 176.404 176.600 -0.075 0.000 1.194 247 K CA 0.616 56.847 56.287 -0.093 0.000 1.186 247 K CB -0.758 31.705 32.500 -0.063 0.000 1.270 247 K HN 0.821 nan 8.250 nan 0.000 0.235 248 K N 1.020 121.364 120.400 -0.093 0.000 2.561 248 K HA 0.118 4.438 4.320 0.001 0.000 0.254 248 K C 0.100 176.657 176.600 -0.071 0.000 0.942 248 K CA -0.643 55.608 56.287 -0.060 0.000 0.818 248 K CB 1.482 33.951 32.500 -0.050 0.000 1.306 248 K HN -0.064 nan 8.250 nan 0.000 0.435 249 K N 1.069 121.449 120.400 -0.034 0.000 2.609 249 K HA -0.206 4.115 4.320 0.001 0.000 0.107 249 K C 0.689 177.287 176.600 -0.002 0.000 0.672 249 K CA 1.274 57.553 56.287 -0.013 0.000 0.841 249 K CB -0.251 32.257 32.500 0.013 0.000 0.258 249 K HN 0.399 nan 8.250 nan 0.000 1.066 250 L N 1.933 123.188 121.223 0.053 0.000 3.168 250 L HA -0.008 4.333 4.340 0.001 0.000 0.253 250 L C 0.776 177.763 176.870 0.195 0.000 1.384 250 L CA 1.086 56.036 54.840 0.184 0.000 1.131 250 L CB -2.290 39.850 42.059 0.135 0.000 1.552 250 L HN 0.503 nan 8.230 nan 0.000 0.431 251 T N -2.072 112.465 114.554 -0.028 0.000 2.824 251 T HA 0.590 4.941 4.350 0.001 0.000 0.282 251 T C -0.517 173.912 174.700 -0.453 0.000 0.993 251 T CA -0.308 61.693 62.100 -0.166 0.000 0.967 251 T CB 1.681 70.465 68.868 -0.140 0.000 0.960 251 T HN 0.052 nan 8.240 nan 0.000 0.441 252 Y N 1.528 121.419 120.300 -0.681 0.000 2.805 252 Y HA 0.733 5.283 4.550 0.001 0.000 0.321 252 Y C 0.218 175.616 175.900 -0.837 0.000 1.203 252 Y CA -1.099 56.546 58.100 -0.758 0.000 1.165 252 Y CB 1.644 39.538 38.460 -0.943 0.000 1.371 252 Y HN 0.723 nan 8.280 nan 0.000 0.564 253 Q N 0.592 120.167 119.800 -0.374 0.000 2.364 253 Q HA 0.352 4.693 4.340 0.001 0.000 0.251 253 Q C -2.047 173.985 176.000 0.055 0.000 0.927 253 Q CA -0.414 55.318 55.803 -0.118 0.000 0.924 253 Q CB 1.182 29.904 28.738 -0.028 0.000 1.419 253 Q HN 0.537 nan 8.270 nan 0.000 0.427 254 F N 1.233 121.387 119.950 0.340 0.000 2.490 254 F HA 0.209 4.737 4.527 0.001 0.000 0.336 254 F C 1.275 177.133 175.800 0.096 0.000 1.178 254 F CA 0.310 58.445 58.000 0.225 0.000 1.301 254 F CB 0.874 40.030 39.000 0.260 0.000 1.175 254 F HN 0.514 nan 8.300 nan 0.000 0.593 255 S N 0.478 116.310 115.700 0.221 0.000 2.617 255 S HA 0.382 4.853 4.470 0.001 0.000 0.269 255 S C 1.165 175.821 174.600 0.093 0.000 1.292 255 S CA -0.406 57.852 58.200 0.098 0.000 1.010 255 S CB 1.288 64.494 63.200 0.010 0.000 0.944 255 S HN 0.852 nan 8.310 nan 0.000 0.536 256 G N 0.252 109.085 108.800 0.055 0.000 2.448 256 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 256 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 256 G C 1.147 176.052 174.900 0.009 0.000 1.127 256 G CA 0.804 45.924 45.100 0.033 0.000 0.766 256 G HN 0.919 nan 8.290 nan 0.000 0.552 257 E N 0.468 120.667 120.200 -0.002 0.000 2.072 257 E HA -0.128 4.222 4.350 0.001 0.000 0.191 257 E C 2.610 179.192 176.600 -0.029 0.000 0.985 257 E CA 1.631 58.020 56.400 -0.018 0.000 0.801 257 E CB -0.162 29.521 29.700 -0.027 0.000 0.750 257 E HN 0.356 nan 8.360 nan 0.000 0.452 258 V N -0.309 119.577 119.914 -0.047 0.000 2.871 258 V HA 0.099 4.219 4.120 0.001 0.000 0.256 258 V C 1.361 177.413 176.094 -0.071 0.000 1.082 258 V CA 0.389 62.648 62.300 -0.069 0.000 1.105 258 V CB -0.462 31.256 31.823 -0.175 0.000 0.713 258 V HN 0.089 nan 8.190 nan 0.000 0.473 259 L N 0.000 121.198 121.223 -0.042 0.000 2.949 259 L HA 0.000 4.340 4.340 0.001 0.000 0.249 259 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 259 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502