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 1yph_1_E DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.586 177.584 0.003 0.000 1.274 149 A CA 0.000 52.038 52.037 0.002 0.000 0.836 149 A CB 0.000 19.001 19.000 0.002 0.000 0.831 150 N N 1.034 119.736 118.700 0.003 0.000 2.273 150 N HA 0.132 4.872 4.740 0.000 0.000 0.231 150 N C -0.164 175.347 175.510 0.003 0.000 1.134 150 N CA 0.778 53.830 53.050 0.003 0.000 0.856 150 N CB 0.756 39.246 38.487 0.005 0.000 1.068 150 N HN 0.812 nan 8.380 nan 0.000 0.510 151 T N 0.429 114.984 114.554 0.002 0.000 2.749 151 T HA 0.391 4.741 4.350 0.000 0.000 0.295 151 T C -2.300 172.400 174.700 -0.000 0.000 0.936 151 T CA -1.353 60.747 62.100 0.001 0.000 1.060 151 T CB 1.509 70.377 68.868 0.001 0.000 0.904 151 T HN -0.008 nan 8.240 nan 0.000 0.500 152 P HA 0.431 nan 4.420 nan 0.000 0.290 152 P C -0.228 177.070 177.300 -0.004 0.000 1.276 152 P CA -0.467 62.632 63.100 -0.003 0.000 0.808 152 P CB 1.392 33.090 31.700 -0.004 0.000 0.966 153 D N 1.364 121.762 120.400 -0.004 0.000 2.162 153 D HA -0.012 4.628 4.640 0.000 0.000 0.203 153 D C 0.632 176.928 176.300 -0.007 0.000 0.967 153 D CA 1.136 55.133 54.000 -0.004 0.000 0.840 153 D CB 0.158 40.956 40.800 -0.004 0.000 0.972 153 D HN 0.366 nan 8.370 nan 0.000 0.482 154 R N 0.568 121.064 120.500 -0.007 0.000 2.349 154 R HA 0.310 4.650 4.340 0.000 0.000 0.299 154 R C -0.355 175.937 176.300 -0.013 0.000 1.027 154 R CA -1.008 55.086 56.100 -0.010 0.000 0.958 154 R CB 1.347 31.641 30.300 -0.010 0.000 1.047 154 R HN -0.013 nan 8.270 nan 0.000 0.468 155 L N 3.183 124.395 121.223 -0.017 0.000 2.601 155 L HA -0.090 4.251 4.340 0.000 0.000 0.277 155 L C -0.326 176.529 176.870 -0.024 0.000 1.219 155 L CA 1.131 55.958 54.840 -0.022 0.000 0.915 155 L CB 0.314 42.355 42.059 -0.030 0.000 1.160 155 L HN 0.465 nan 8.230 nan 0.000 0.494 156 Q N 4.782 124.569 119.800 -0.023 0.000 2.241 156 Q HA 0.478 4.818 4.340 0.000 0.000 0.262 156 Q C -0.976 175.005 176.000 -0.032 0.000 1.014 156 Q CA -0.587 55.203 55.803 -0.022 0.000 0.885 156 Q CB 1.932 30.662 28.738 -0.013 0.000 1.311 156 Q HN 0.772 nan 8.270 nan 0.000 0.461 157 Q N -1.027 118.753 119.800 -0.033 0.000 2.456 157 Q HA 0.895 5.235 4.340 0.000 0.000 0.283 157 Q C -1.728 174.256 176.000 -0.026 0.000 1.084 157 Q CA -1.216 54.560 55.803 -0.044 0.000 0.801 157 Q CB 2.299 30.995 28.738 -0.070 0.000 1.434 157 Q HN 0.553 nan 8.270 nan 0.000 0.419 158 A N 1.001 123.807 122.820 -0.024 0.000 2.540 158 A HA 0.638 4.958 4.320 0.000 0.000 0.297 158 A C -1.117 176.463 177.584 -0.007 0.000 1.056 158 A CA -0.690 51.342 52.037 -0.009 0.000 0.700 158 A CB 2.180 21.182 19.000 0.002 0.000 1.280 158 A HN 0.590 nan 8.150 nan 0.000 0.398 159 S N 0.893 116.596 115.700 0.005 0.000 2.562 159 S HA 0.769 5.239 4.470 0.000 0.000 0.275 159 S C -0.208 174.397 174.600 0.008 0.000 1.281 159 S CA -0.267 57.944 58.200 0.017 0.000 1.045 159 S CB 0.513 63.733 63.200 0.032 0.000 0.962 159 S HN 1.297 nan 8.310 nan 0.000 0.503 160 L N 0.477 121.700 121.223 0.001 0.000 2.653 160 L HA 0.763 5.103 4.340 0.000 0.000 0.257 160 L C -3.067 173.790 176.870 -0.020 0.000 0.969 160 L CA -1.932 52.902 54.840 -0.010 0.000 0.869 160 L CB 1.802 43.853 42.059 -0.013 0.000 1.439 160 L HN 0.362 nan 8.230 nan 0.000 0.414 161 P HA 0.432 nan 4.420 nan 0.000 0.288 161 P C -0.803 176.477 177.300 -0.033 0.000 1.267 161 P CA -0.495 62.594 63.100 -0.018 0.000 0.815 161 P CB 1.781 33.478 31.700 -0.004 0.000 0.989 162 L N 2.079 123.280 121.223 -0.036 0.000 2.439 162 L HA 0.208 4.548 4.340 0.000 0.000 0.269 162 L C 0.541 177.407 176.870 -0.006 0.000 1.179 162 L CA -0.503 54.313 54.840 -0.039 0.000 0.828 162 L CB -0.068 41.969 42.059 -0.037 0.000 1.106 162 L HN 0.259 nan 8.230 nan 0.000 0.467 163 L N 1.131 122.359 121.223 0.008 0.000 2.334 163 L HA 0.401 4.741 4.340 0.000 0.000 0.270 163 L C 0.315 177.211 176.870 0.043 0.000 1.018 163 L CA -0.083 54.781 54.840 0.039 0.000 0.811 163 L CB 1.915 44.016 42.059 0.070 0.000 1.271 163 L HN 0.687 nan 8.230 nan 0.000 0.443 164 S N -0.245 115.486 115.700 0.053 0.000 2.592 164 S HA 0.204 4.674 4.470 0.000 0.000 0.271 164 S C 0.732 175.375 174.600 0.071 0.000 1.326 164 S CA -0.549 57.681 58.200 0.051 0.000 1.024 164 S CB 0.603 63.831 63.200 0.046 0.000 0.921 164 S HN 0.567 nan 8.310 nan 0.000 0.527 165 N N 1.576 120.316 118.700 0.066 0.000 2.166 165 N HA -0.065 4.675 4.740 0.000 0.000 0.186 165 N C 1.660 177.229 175.510 0.097 0.000 1.019 165 N CA 1.719 54.819 53.050 0.084 0.000 0.856 165 N CB -0.967 37.563 38.487 0.071 0.000 0.993 165 N HN 0.779 nan 8.380 nan 0.000 0.426 166 T N 0.281 114.880 114.554 0.075 0.000 2.746 166 T HA -0.061 4.289 4.350 0.000 0.000 0.267 166 T C 1.586 176.334 174.700 0.080 0.000 1.039 166 T CA 1.184 63.326 62.100 0.070 0.000 1.142 166 T CB -0.397 68.500 68.868 0.049 0.000 0.866 166 T HN 0.377 nan 8.240 nan 0.000 0.444 167 N N -0.068 118.684 118.700 0.088 0.000 2.223 167 N HA -0.074 4.666 4.740 0.000 0.000 0.185 167 N C 2.014 177.645 175.510 0.201 0.000 1.016 167 N CA 0.788 53.903 53.050 0.108 0.000 0.863 167 N CB -0.243 38.312 38.487 0.113 0.000 0.983 167 N HN 0.327 nan 8.380 nan 0.000 0.429 168 c N 1.487 120.221 118.600 0.224 0.000 2.432 168 c HA 0.001 4.571 4.570 0.000 0.000 0.280 168 c C 2.031 176.338 174.090 0.362 0.000 1.353 168 c CA 0.781 57.310 56.329 0.333 0.000 1.766 168 c CB -0.782 41.871 42.510 0.238 0.000 1.924 168 c HN 0.370 nan 8.230 nan 0.000 0.509 169 K N 0.382 120.919 120.400 0.229 0.000 2.362 169 K HA -0.092 4.228 4.320 0.000 0.000 0.200 169 K C 1.997 178.658 176.600 0.102 0.000 1.046 169 K CA 0.968 57.371 56.287 0.193 0.000 0.952 169 K CB -0.065 32.513 32.500 0.130 0.000 0.753 169 K HN 0.564 nan 8.250 nan 0.000 0.466 170 K N -0.087 120.314 120.400 0.003 0.000 2.103 170 K HA -0.179 4.142 4.320 0.000 0.000 0.207 170 K C 1.594 177.999 176.600 -0.325 0.000 1.048 170 K CA 1.637 57.793 56.287 -0.218 0.000 0.930 170 K CB -0.102 32.136 32.500 -0.437 0.000 0.716 170 K HN 0.242 nan 8.250 nan 0.000 0.444 171 Y N -2.326 117.924 120.300 -0.085 0.000 2.389 171 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 171 Y C 1.380 177.063 175.900 -0.362 0.000 1.117 171 Y CA 0.399 58.314 58.100 -0.308 0.000 1.195 171 Y CB 0.114 38.290 38.460 -0.473 0.000 1.076 171 Y HN 0.087 nan 8.280 nan 0.000 0.548 172 W N -0.521 120.923 121.300 0.240 0.000 2.870 172 W HA 0.441 5.101 4.660 -0.001 0.000 0.358 172 W C 1.431 178.053 176.519 0.172 0.000 1.043 172 W CA 0.343 57.825 57.345 0.228 0.000 1.692 172 W CB 0.370 30.002 29.460 0.286 0.000 1.100 172 W HN 0.180 nan 8.180 nan 0.000 0.557 173 G N 1.623 110.603 108.800 0.300 0.000 2.596 173 G HA2 -0.492 3.469 3.960 0.000 0.000 0.295 173 G HA3 -0.492 3.469 3.960 0.000 0.000 0.295 173 G C 1.045 176.064 174.900 0.199 0.000 1.240 173 G CA 1.691 46.910 45.100 0.198 0.000 0.985 173 G HN 0.321 nan 8.290 nan 0.000 0.555 174 T N -1.065 113.577 114.554 0.147 0.000 3.163 174 T HA 0.151 4.502 4.350 0.000 0.000 0.260 174 T C 1.832 176.605 174.700 0.120 0.000 1.156 174 T CA 1.753 63.920 62.100 0.113 0.000 1.072 174 T CB -0.087 68.823 68.868 0.070 0.000 0.937 174 T HN 0.674 nan 8.240 nan 0.000 0.528 175 K N 0.397 120.904 120.400 0.178 0.000 2.288 175 K HA 0.117 4.437 4.320 0.000 0.000 0.201 175 K C 0.270 177.009 176.600 0.231 0.000 1.048 175 K CA 0.319 56.698 56.287 0.153 0.000 0.956 175 K CB -0.007 32.602 32.500 0.181 0.000 0.746 175 K HN 0.383 nan 8.250 nan 0.000 0.461 176 I N 2.808 123.526 120.570 0.247 0.000 2.379 176 I HA 0.059 4.229 4.170 0.000 0.000 0.290 176 I C 0.336 176.534 176.117 0.136 0.000 1.063 176 I CA 0.050 61.474 61.300 0.206 0.000 1.351 176 I CB 0.437 38.556 38.000 0.198 0.000 1.410 176 I HN -0.053 nan 8.210 nan 0.000 0.505 177 K N 4.654 125.124 120.400 0.117 0.000 2.280 177 K HA 0.255 4.576 4.320 0.000 0.000 0.234 177 K C 0.885 177.522 176.600 0.062 0.000 1.028 177 K CA -0.591 55.741 56.287 0.076 0.000 0.882 177 K CB 0.927 33.462 32.500 0.058 0.000 1.194 177 K HN 0.439 nan 8.250 nan 0.000 0.458 178 D N 0.057 120.483 120.400 0.044 0.000 2.182 178 D HA -0.141 4.499 4.640 0.000 0.000 0.201 178 D C 0.838 177.159 176.300 0.035 0.000 0.986 178 D CA 1.230 55.252 54.000 0.037 0.000 0.847 178 D CB -0.164 40.652 40.800 0.027 0.000 0.942 178 D HN 0.400 nan 8.370 nan 0.000 0.467 179 A N -0.477 122.363 122.820 0.032 0.000 2.532 179 A HA 0.417 4.737 4.320 0.000 0.000 0.273 179 A C 0.520 178.129 177.584 0.041 0.000 1.342 179 A CA -0.430 51.624 52.037 0.028 0.000 0.929 179 A CB -0.541 18.463 19.000 0.007 0.000 1.051 179 A HN 0.186 nan 8.150 nan 0.000 0.521 180 M N -0.312 119.318 119.600 0.050 0.000 2.602 180 M HA 0.620 5.100 4.480 0.000 0.000 0.312 180 M C -0.835 175.489 176.300 0.039 0.000 1.181 180 M CA -0.407 54.920 55.300 0.046 0.000 0.910 180 M CB 2.446 35.079 32.600 0.054 0.000 1.723 180 M HN 0.245 nan 8.290 nan 0.000 0.459 181 I N 0.796 121.390 120.570 0.040 0.000 2.619 181 I HA 0.524 4.694 4.170 0.000 0.000 0.292 181 I C -1.453 174.706 176.117 0.070 0.000 1.100 181 I CA -0.466 60.859 61.300 0.042 0.000 1.043 181 I CB 1.490 39.505 38.000 0.025 0.000 1.239 181 I HN 0.769 nan 8.210 nan 0.000 0.420 182 c N 5.844 124.476 118.600 0.052 0.000 2.397 182 c HA 0.991 5.561 4.570 0.000 0.000 0.343 182 c C 0.220 174.336 174.090 0.044 0.000 1.188 182 c CA -0.254 56.120 56.329 0.076 0.000 1.992 182 c CB 0.784 43.330 42.510 0.059 0.000 2.358 182 c HN 0.840 nan 8.230 nan 0.000 0.518 183 A N 1.413 124.285 122.820 0.086 0.000 2.574 183 A HA 0.943 5.263 4.320 0.000 0.000 0.297 183 A C -0.120 177.484 177.584 0.034 0.000 1.062 183 A CA 0.436 52.463 52.037 -0.017 0.000 0.686 183 A CB 1.021 19.890 19.000 -0.217 0.000 1.285 183 A HN 2.463 nan 8.150 nan 0.000 0.403 184 G N 0.006 108.798 108.800 -0.013 0.000 2.408 184 G HA2 0.519 4.479 3.960 0.000 0.000 0.204 184 G HA3 0.519 4.479 3.960 0.000 0.000 0.204 184 G C 0.768 175.627 174.900 -0.068 0.000 1.186 184 G CA 1.439 46.528 45.100 -0.018 0.000 1.139 184 G HN 2.649 nan 8.290 nan 0.000 0.563 185 A N -2.026 120.731 122.820 -0.104 0.000 2.860 185 A HA 0.142 4.462 4.320 0.000 0.000 0.267 185 A C 1.505 179.051 177.584 -0.063 0.000 1.421 185 A CA 2.634 54.577 52.037 -0.158 0.000 0.831 185 A CB -2.156 16.634 19.000 -0.351 0.000 1.041 185 A HN 2.631 nan 8.150 nan 0.000 0.623 186 S N -2.634 113.047 115.700 -0.032 0.000 2.749 186 S HA 0.526 4.996 4.470 0.000 0.000 0.246 186 S C 1.640 176.238 174.600 -0.003 0.000 1.023 186 S CA 1.045 59.239 58.200 -0.009 0.000 1.012 186 S CB 0.414 63.610 63.200 -0.007 0.000 0.942 186 S HN 2.450 nan 8.310 nan 0.000 0.531 187 G N 0.550 109.346 108.800 -0.006 0.000 2.184 187 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 187 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 187 G C -0.004 174.897 174.900 0.002 0.000 0.995 187 G CA 0.023 45.123 45.100 -0.000 0.000 0.651 187 G HN 1.648 nan 8.290 nan 0.000 0.511 188 V N -2.415 117.500 119.914 0.002 0.000 3.040 188 V HA 0.977 5.097 4.120 0.000 0.000 0.312 188 V C -0.344 175.757 176.094 0.012 0.000 1.115 188 V CA -0.096 62.208 62.300 0.008 0.000 0.998 188 V CB 1.960 33.789 31.823 0.010 0.000 1.042 188 V HN 1.422 nan 8.190 nan 0.000 0.433 189 S N 1.411 117.122 115.700 0.018 0.000 2.533 189 S HA 0.631 5.101 4.470 0.000 0.000 0.271 189 S C -0.414 174.202 174.600 0.027 0.000 1.143 189 S CA -0.324 57.891 58.200 0.024 0.000 0.891 189 S CB 2.019 65.229 63.200 0.017 0.000 1.105 189 S HN 1.240 nan 8.310 nan 0.000 0.468 190 S N 2.019 117.737 115.700 0.030 0.000 2.579 190 S HA 0.535 5.005 4.470 0.000 0.000 0.275 190 S C -0.144 174.451 174.600 -0.008 0.000 1.345 190 S CA -0.285 57.920 58.200 0.009 0.000 1.031 190 S CB 0.645 63.827 63.200 -0.029 0.000 0.892 190 S HN 0.819 nan 8.310 nan 0.000 0.529 191 c N 2.511 121.108 118.600 -0.005 0.000 3.318 191 c HA 0.543 5.114 4.570 0.000 0.000 0.322 191 c C -0.901 173.189 174.090 -0.001 0.000 1.398 191 c CA -1.027 55.303 56.329 0.001 0.000 1.339 191 c CB 0.813 43.328 42.510 0.009 0.000 1.668 191 c HN 0.890 nan 8.230 nan 0.000 0.462 192 M N 2.798 122.401 119.600 0.005 0.000 2.323 192 M HA 0.305 4.785 4.480 0.000 0.000 0.386 192 M C 1.299 177.600 176.300 0.001 0.000 1.525 192 M CA 2.180 57.482 55.300 0.004 0.000 0.914 192 M CB -0.509 32.096 32.600 0.009 0.000 2.042 192 M HN 1.155 nan 8.290 nan 0.000 0.483 193 G N 1.637 110.436 108.800 -0.001 0.000 2.218 193 G HA2 -0.195 3.766 3.960 0.000 0.000 0.216 193 G HA3 -0.195 3.766 3.960 0.000 0.000 0.216 193 G C 0.690 175.589 174.900 -0.002 0.000 0.994 193 G CA 0.038 45.138 45.100 -0.001 0.000 0.637 193 G HN 0.633 nan 8.290 nan 0.000 0.505 194 D N 1.075 121.472 120.400 -0.006 0.000 2.323 194 D HA 0.162 4.803 4.640 0.000 0.000 0.209 194 D C 1.372 177.667 176.300 -0.009 0.000 0.973 194 D CA 0.736 54.733 54.000 -0.004 0.000 0.874 194 D CB 0.038 40.836 40.800 -0.004 0.000 0.930 194 D HN 0.335 nan 8.370 nan 0.000 0.521 195 S N -0.379 115.310 115.700 -0.018 0.000 2.642 195 S HA 0.212 4.682 4.470 0.000 0.000 0.308 195 S C 1.552 176.150 174.600 -0.003 0.000 1.255 195 S CA 0.939 59.127 58.200 -0.020 0.000 1.057 195 S CB 0.623 63.817 63.200 -0.010 0.000 0.785 195 S HN 0.507 nan 8.310 nan 0.000 0.500 196 G N 2.519 111.321 108.800 0.004 0.000 2.268 196 G HA2 -0.195 3.765 3.960 0.000 0.000 0.240 196 G HA3 -0.195 3.765 3.960 0.000 0.000 0.240 196 G C 0.463 175.384 174.900 0.034 0.000 1.010 196 G CA 0.049 45.162 45.100 0.022 0.000 0.618 196 G HN 1.130 nan 8.290 nan 0.000 0.516 197 G N 0.899 109.719 108.800 0.033 0.000 2.621 197 G HA2 0.617 4.577 3.960 0.000 0.000 0.271 197 G HA3 0.617 4.577 3.960 0.000 0.000 0.271 197 G C -2.065 172.876 174.900 0.068 0.000 1.236 197 G CA -0.202 44.921 45.100 0.039 0.000 0.958 197 G HN 0.394 nan 8.290 nan 0.000 0.512 198 P HA 0.349 nan 4.420 nan 0.000 0.284 198 P C -1.160 176.170 177.300 0.049 0.000 1.258 198 P CA -0.583 62.546 63.100 0.048 0.000 0.824 198 P CB 2.018 33.721 31.700 0.005 0.000 1.038 199 L N 4.115 125.351 121.223 0.022 0.000 2.342 199 L HA 0.417 4.758 4.340 0.000 0.000 0.276 199 L C -0.724 176.127 176.870 -0.033 0.000 0.997 199 L CA -0.790 53.995 54.840 -0.091 0.000 0.838 199 L CB 1.107 42.953 42.059 -0.356 0.000 1.224 199 L HN 0.205 nan 8.230 nan 0.000 0.416 200 V N 1.645 121.570 119.914 0.017 0.000 2.715 200 V HA 0.791 4.911 4.120 0.000 0.000 0.310 200 V C -0.320 175.955 176.094 0.302 0.000 1.054 200 V CA -0.629 61.764 62.300 0.155 0.000 0.928 200 V CB 1.275 33.204 31.823 0.178 0.000 1.007 200 V HN 0.826 nan 8.190 nan 0.000 0.437 201 C N 3.216 122.683 119.300 0.278 0.000 2.634 201 C HA 0.655 5.115 4.460 0.000 0.000 0.313 201 C C -0.034 174.931 174.990 -0.041 0.000 1.198 201 C CA -0.844 58.266 59.018 0.153 0.000 1.605 201 C CB 1.516 29.273 27.740 0.028 0.000 2.196 201 C HN 1.086 nan 8.230 nan 0.000 0.486 202 K N 1.788 121.935 120.400 -0.421 0.000 2.234 202 K HA 0.523 4.843 4.320 0.000 0.000 0.282 202 K C -0.669 175.706 176.600 -0.375 0.000 1.039 202 K CA -0.084 55.744 56.287 -0.766 0.000 0.928 202 K CB 0.502 32.241 32.500 -1.269 0.000 1.039 202 K HN 0.628 nan 8.250 nan 0.000 0.470 203 K N 3.690 123.912 120.400 -0.297 0.000 2.581 203 K HA 0.245 4.565 4.320 0.000 0.000 0.249 203 K C -1.195 175.314 176.600 -0.151 0.000 0.966 203 K CA -0.365 55.819 56.287 -0.171 0.000 0.811 203 K CB 0.741 33.179 32.500 -0.104 0.000 1.223 203 K HN 0.709 nan 8.250 nan 0.000 0.438 204 N N 3.253 121.878 118.700 -0.125 0.000 2.747 204 N HA -0.198 4.542 4.740 0.000 0.000 0.249 204 N C 0.476 175.923 175.510 -0.104 0.000 1.107 204 N CA 1.734 54.728 53.050 -0.094 0.000 0.707 204 N CB -1.283 37.166 38.487 -0.064 0.000 1.054 204 N HN 1.202 nan 8.380 nan 0.000 0.555 205 G N -2.537 106.172 108.800 -0.152 0.000 2.176 205 G HA2 -0.032 3.928 3.960 0.000 0.000 0.253 205 G HA3 -0.032 3.928 3.960 0.000 0.000 0.253 205 G C 0.143 174.941 174.900 -0.171 0.000 0.979 205 G CA 0.865 45.879 45.100 -0.144 0.000 0.641 205 G HN 1.281 nan 8.290 nan 0.000 0.530 206 A N -1.255 121.439 122.820 -0.211 0.000 2.485 206 A HA 0.798 5.118 4.320 0.000 0.000 0.292 206 A C -1.105 176.318 177.584 -0.268 0.000 1.147 206 A CA -0.720 51.232 52.037 -0.142 0.000 0.750 206 A CB 0.964 19.946 19.000 -0.029 0.000 1.331 206 A HN 0.702 nan 8.150 nan 0.000 0.419 207 W N 0.361 121.656 121.300 -0.008 0.000 2.433 207 W HA 0.585 5.246 4.660 0.001 0.000 0.315 207 W C -0.167 176.347 176.519 -0.008 0.000 1.087 207 W CA 0.102 57.441 57.345 -0.010 0.000 1.205 207 W CB 2.141 31.595 29.460 -0.010 0.000 1.288 207 W HN 0.552 nan 8.180 nan 0.000 0.504 208 T N 4.103 118.772 114.554 0.193 0.000 2.823 208 T HA 0.314 4.664 4.350 0.000 0.000 0.279 208 T C -0.890 173.882 174.700 0.119 0.000 0.998 208 T CA -0.733 61.436 62.100 0.115 0.000 0.994 208 T CB 1.061 69.958 68.868 0.049 0.000 0.960 208 T HN 0.191 nan 8.240 nan 0.000 0.448 209 L N 5.142 126.418 121.223 0.090 0.000 2.407 209 L HA 0.246 4.586 4.340 0.000 0.000 0.282 209 L C 0.780 177.682 176.870 0.053 0.000 1.110 209 L CA 0.515 55.397 54.840 0.070 0.000 0.863 209 L CB 0.086 42.184 42.059 0.064 0.000 1.207 209 L HN 0.581 nan 8.230 nan 0.000 0.454 210 V N 4.167 124.101 119.914 0.035 0.000 2.949 210 V HA 0.415 4.535 4.120 0.000 0.000 0.245 210 V C 1.052 177.151 176.094 0.009 0.000 1.086 210 V CA 0.818 63.126 62.300 0.013 0.000 1.097 210 V CB 0.083 31.899 31.823 -0.011 0.000 0.762 210 V HN 0.833 nan 8.190 nan 0.000 0.470 211 G N -0.637 108.164 108.800 0.003 0.000 2.672 211 G HA2 0.715 4.675 3.960 0.000 0.000 0.292 211 G HA3 0.715 4.675 3.960 0.000 0.000 0.292 211 G C -1.619 173.359 174.900 0.131 0.000 1.375 211 G CA -0.569 44.567 45.100 0.060 0.000 0.890 211 G HN 0.049 nan 8.290 nan 0.000 0.476 212 I N 0.835 121.519 120.570 0.189 0.000 2.436 212 I HA 0.243 4.414 4.170 0.000 0.000 0.289 212 I C 0.108 176.323 176.117 0.164 0.000 1.010 212 I CA -1.025 60.370 61.300 0.159 0.000 1.098 212 I CB 2.278 40.335 38.000 0.094 0.000 1.266 212 I HN 0.132 nan 8.210 nan 0.000 0.434 213 V N 5.290 125.279 119.914 0.124 0.000 2.509 213 V HA -0.064 4.056 4.120 0.000 0.000 0.297 213 V C 0.911 176.901 176.094 -0.173 0.000 1.014 213 V CA 0.815 63.023 62.300 -0.153 0.000 1.127 213 V CB 0.691 32.464 31.823 -0.085 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.121 120.632 115.700 -0.315 0.000 2.979 214 S HA 0.325 4.796 4.470 0.000 0.000 0.243 214 S C -0.074 174.525 174.600 -0.001 0.000 1.036 214 S CA 0.028 58.163 58.200 -0.108 0.000 0.846 214 S CB 0.544 63.712 63.200 -0.054 0.000 0.806 214 S HN 0.889 nan 8.310 nan 0.000 0.568 215 W N -0.439 120.678 121.300 -0.304 0.000 3.059 215 W HA 0.602 5.262 4.660 0.000 0.000 0.329 215 W C -0.423 175.905 176.519 -0.318 0.000 1.246 215 W CA -0.514 56.664 57.345 -0.277 0.000 1.190 215 W CB 0.215 29.509 29.460 -0.277 0.000 1.423 215 W HN 0.466 nan 8.180 nan 0.000 0.571 216 G N 0.263 109.060 108.800 -0.006 0.000 2.494 216 G HA2 0.373 4.333 3.960 0.000 0.000 0.308 216 G HA3 0.373 4.333 3.960 0.000 0.000 0.308 216 G C -1.097 173.987 174.900 0.306 0.000 1.263 216 G CA -0.281 44.788 45.100 -0.052 0.000 0.840 216 G HN 0.794 nan 8.290 nan 0.000 0.479 217 S N -0.225 115.722 115.700 0.411 0.000 2.561 217 S HA 0.212 4.682 4.470 0.000 0.000 0.294 217 S C 2.107 176.857 174.600 0.251 0.000 1.294 217 S CA 0.901 59.341 58.200 0.399 0.000 1.055 217 S CB 0.483 63.805 63.200 0.204 0.000 0.819 217 S HN 1.752 nan 8.310 nan 0.000 0.503 218 S N 3.083 118.931 115.700 0.248 0.000 2.380 218 S HA -0.175 4.295 4.470 0.000 0.000 0.229 218 S C 1.417 176.076 174.600 0.099 0.000 1.043 218 S CA 1.724 60.016 58.200 0.153 0.000 1.038 218 S CB -1.140 62.138 63.200 0.130 0.000 0.872 218 S HN 1.063 nan 8.310 nan 0.000 0.456 219 T N -3.455 111.152 114.554 0.087 0.000 3.228 219 T HA 0.414 4.764 4.350 0.000 0.000 0.278 219 T C 0.520 175.250 174.700 0.050 0.000 1.014 219 T CA 0.081 62.215 62.100 0.057 0.000 0.904 219 T CB -1.094 67.800 68.868 0.044 0.000 1.110 219 T HN 0.583 nan 8.240 nan 0.000 0.541 220 c N 1.242 119.880 118.600 0.064 0.000 4.356 220 c HA -0.161 4.409 4.570 0.000 0.000 0.296 220 c C 1.037 175.149 174.090 0.036 0.000 1.424 220 c CA 0.249 56.606 56.329 0.047 0.000 2.000 220 c CB -3.371 39.157 42.510 0.030 0.000 1.262 220 c HN 0.889 nan 8.230 nan 0.000 0.789 221 S N 0.996 116.720 115.700 0.040 0.000 2.537 221 S HA 0.311 4.781 4.470 0.000 0.000 0.286 221 S C 1.471 176.074 174.600 0.004 0.000 1.299 221 S CA 0.705 58.916 58.200 0.018 0.000 1.067 221 S CB 0.758 63.964 63.200 0.010 0.000 0.864 221 S HN 0.911 nan 8.310 nan 0.000 0.494 222 T N 1.102 115.655 114.554 -0.001 0.000 3.148 222 T HA 0.028 4.378 4.350 0.000 0.000 0.253 222 T C 1.345 176.029 174.700 -0.027 0.000 1.134 222 T CA 0.570 62.664 62.100 -0.010 0.000 1.051 222 T CB -0.299 68.568 68.868 -0.002 0.000 0.959 222 T HN 0.618 nan 8.240 nan 0.000 0.525 223 S N -0.039 115.643 115.700 -0.030 0.000 2.556 223 S HA 0.226 4.696 4.470 0.000 0.000 0.216 223 S C 0.415 174.950 174.600 -0.109 0.000 0.970 223 S CA -0.603 57.576 58.200 -0.034 0.000 0.912 223 S CB -0.107 63.098 63.200 0.009 0.000 0.790 223 S HN 0.358 nan 8.310 nan 0.000 0.504 224 T N 5.230 119.683 114.554 -0.168 0.000 2.807 224 T HA 0.527 4.877 4.350 0.000 0.000 0.279 224 T C -2.979 171.561 174.700 -0.267 0.000 0.993 224 T CA -1.592 60.319 62.100 -0.315 0.000 0.970 224 T CB 1.912 70.678 68.868 -0.171 0.000 0.950 224 T HN 0.113 nan 8.240 nan 0.000 0.441 225 P HA 0.270 nan 4.420 nan 0.000 0.275 225 P C 0.228 177.559 177.300 0.052 0.000 1.228 225 P CA -0.239 62.771 63.100 -0.150 0.000 0.786 225 P CB 0.557 32.142 31.700 -0.192 0.000 0.927 226 G N 1.387 110.200 108.800 0.021 0.000 2.539 226 G HA2 0.449 4.409 3.960 0.000 0.000 0.258 226 G HA3 0.449 4.409 3.960 0.000 0.000 0.258 226 G C -0.714 174.023 174.900 -0.272 0.000 1.202 226 G CA -0.449 44.567 45.100 -0.139 0.000 0.851 226 G HN 0.363 nan 8.290 nan 0.000 0.556 227 V N 1.226 120.679 119.914 -0.769 0.000 2.459 227 V HA 0.461 4.581 4.120 0.000 0.000 0.295 227 V C -1.039 174.561 176.094 -0.823 0.000 1.029 227 V CA -0.690 61.089 62.300 -0.868 0.000 0.874 227 V CB 0.850 31.592 31.823 -1.802 0.000 0.985 227 V HN 0.613 nan 8.190 nan 0.000 0.438 228 Y N 1.575 121.692 120.300 -0.305 0.000 2.485 228 Y HA 0.726 5.277 4.550 0.001 0.000 0.345 228 Y C 0.532 176.376 175.900 -0.092 0.000 0.998 228 Y CA -0.899 57.107 58.100 -0.157 0.000 1.059 228 Y CB 1.817 40.217 38.460 -0.100 0.000 1.234 228 Y HN 0.741 nan 8.280 nan 0.000 0.461 229 A N 2.826 125.696 122.820 0.083 0.000 2.488 229 A HA 0.273 4.593 4.320 0.000 0.000 0.249 229 A C 0.278 177.912 177.584 0.082 0.000 1.083 229 A CA -0.457 51.620 52.037 0.067 0.000 0.768 229 A CB -0.022 19.009 19.000 0.051 0.000 1.017 229 A HN 0.808 nan 8.150 nan 0.000 0.496 230 R N 3.531 124.067 120.500 0.061 0.000 2.248 230 R HA 0.286 4.626 4.340 0.000 0.000 0.337 230 R C 0.350 176.683 176.300 0.054 0.000 1.085 230 R CA -0.356 55.776 56.100 0.053 0.000 0.934 230 R CB 0.231 30.557 30.300 0.042 0.000 1.034 230 R HN 0.547 nan 8.270 nan 0.000 0.465 231 V N 3.280 123.229 119.914 0.059 0.000 2.407 231 V HA -0.262 3.858 4.120 0.000 0.000 0.248 231 V C 2.380 178.515 176.094 0.068 0.000 1.055 231 V CA 2.359 64.701 62.300 0.071 0.000 1.049 231 V CB -0.614 31.251 31.823 0.071 0.000 0.662 231 V HN 0.943 nan 8.190 nan 0.000 0.455 232 T N -0.814 113.771 114.554 0.052 0.000 2.803 232 T HA -0.162 4.188 4.350 0.000 0.000 0.269 232 T C 1.766 176.498 174.700 0.054 0.000 1.052 232 T CA 1.472 63.601 62.100 0.049 0.000 1.136 232 T CB -0.436 68.453 68.868 0.035 0.000 0.864 232 T HN 0.495 nan 8.240 nan 0.000 0.467 233 A N 0.580 123.431 122.820 0.052 0.000 2.167 233 A HA 0.471 4.791 4.320 0.000 0.000 0.214 233 A C 2.039 179.660 177.584 0.062 0.000 1.151 233 A CA 0.464 52.529 52.037 0.048 0.000 0.735 233 A CB -0.406 18.614 19.000 0.034 0.000 0.802 233 A HN 0.585 nan 8.150 nan 0.000 0.467 234 L N -1.951 119.325 121.223 0.089 0.000 2.966 234 L HA 0.184 4.524 4.340 0.000 0.000 0.262 234 L C 1.763 178.781 176.870 0.246 0.000 1.165 234 L CA 0.019 54.944 54.840 0.143 0.000 0.978 234 L CB 0.693 42.811 42.059 0.098 0.000 1.337 234 L HN 0.148 nan 8.230 nan 0.000 0.563 235 V N 0.522 120.534 119.914 0.163 0.000 2.871 235 V HA -0.097 4.023 4.120 0.000 0.000 0.256 235 V C 2.003 178.168 176.094 0.119 0.000 1.082 235 V CA 1.446 63.830 62.300 0.140 0.000 1.105 235 V CB -0.153 31.722 31.823 0.086 0.000 0.713 235 V HN 0.479 nan 8.190 nan 0.000 0.473 236 N N -0.429 118.347 118.700 0.126 0.000 2.188 236 N HA -0.201 4.539 4.740 0.000 0.000 0.184 236 N C 1.385 176.967 175.510 0.121 0.000 1.018 236 N CA 1.847 54.956 53.050 0.098 0.000 0.858 236 N CB -0.491 38.051 38.487 0.090 0.000 0.989 236 N HN 0.797 nan 8.380 nan 0.000 0.426 237 W N 1.972 123.279 121.300 0.011 0.000 2.358 237 W HA -0.129 4.532 4.660 0.000 0.000 0.303 237 W C 1.877 178.402 176.519 0.010 0.000 1.208 237 W CA 1.002 58.353 57.345 0.010 0.000 1.274 237 W CB -0.445 29.022 29.460 0.011 0.000 1.138 237 W HN -0.234 nan 8.180 nan 0.000 0.515 238 V N 1.384 121.282 119.914 -0.027 0.000 2.255 238 V HA -0.382 3.738 4.120 0.000 0.000 0.247 238 V C 2.658 178.592 176.094 -0.266 0.000 1.051 238 V CA 2.357 64.495 62.300 -0.270 0.000 1.018 238 V CB -1.153 30.673 31.823 0.005 0.000 0.641 238 V HN 0.233 nan 8.190 nan 0.000 0.445 239 Q N -0.337 119.392 119.800 -0.119 0.000 2.096 239 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 239 Q C 2.265 178.189 176.000 -0.127 0.000 0.982 239 Q CA 1.865 57.611 55.803 -0.094 0.000 0.850 239 Q CB -0.425 28.290 28.738 -0.038 0.000 0.901 239 Q HN 0.733 nan 8.270 nan 0.000 0.422 240 Q N -0.327 119.387 119.800 -0.143 0.000 2.020 240 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 240 Q C 2.203 178.073 176.000 -0.216 0.000 0.982 240 Q CA 1.907 57.625 55.803 -0.143 0.000 0.838 240 Q CB -0.236 28.442 28.738 -0.101 0.000 0.899 240 Q HN 0.343 nan 8.270 nan 0.000 0.423 241 T N 1.235 115.548 114.554 -0.401 0.000 2.720 241 T HA -0.157 4.193 4.350 0.000 0.000 0.268 241 T C 1.719 176.254 174.700 -0.276 0.000 1.037 241 T CA 1.055 62.890 62.100 -0.441 0.000 1.144 241 T CB -0.222 68.137 68.868 -0.848 0.000 0.864 241 T HN 0.037 nan 8.240 nan 0.000 0.444 242 L N 1.002 122.076 121.223 -0.250 0.000 2.083 242 L HA 0.045 4.386 4.340 0.000 0.000 0.209 242 L C 2.762 179.567 176.870 -0.110 0.000 1.083 242 L CA 1.523 56.270 54.840 -0.154 0.000 0.752 242 L CB -1.083 40.901 42.059 -0.126 0.000 0.899 242 L HN 0.247 nan 8.230 nan 0.000 0.433 243 A N -0.903 121.852 122.820 -0.109 0.000 1.933 243 A HA -0.074 4.246 4.320 0.000 0.000 0.218 243 A C 2.298 179.844 177.584 -0.064 0.000 1.175 243 A CA 1.529 53.522 52.037 -0.074 0.000 0.628 243 A CB -0.739 18.222 19.000 -0.065 0.000 0.814 243 A HN 0.364 nan 8.150 nan 0.000 0.444 244 A N -0.970 121.803 122.820 -0.079 0.000 2.238 244 A HA 0.202 4.522 4.320 0.000 0.000 0.208 244 A C 0.727 178.280 177.584 -0.052 0.000 1.177 244 A CA 0.125 52.127 52.037 -0.058 0.000 0.804 244 A CB -0.167 18.797 19.000 -0.059 0.000 0.823 244 A HN 0.578 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.663 118.700 -0.062 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 245 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667