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 1fao_1_A DATA FIRST_RESID 162 DATA SEQUENCE PSLGTKEGYL TKQGGLVKTW KTRWFTLHRN ELKYFKDQMS PEPIRILDLT DATA SEQUENCE ECSAVQFDYS QERVNcFCLV FPFRTFYLcA KTGVEADEWI KILRWKLSQI 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 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P C 0.000 177.293 177.300 -0.012 0.000 1.155 162 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 162 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 163 S N 0.618 116.302 115.700 -0.027 0.000 2.572 163 S HA 0.361 4.831 4.470 -0.001 0.000 0.274 163 S C -0.429 174.132 174.600 -0.065 0.000 1.150 163 S CA -0.755 57.436 58.200 -0.015 0.000 0.944 163 S CB 1.623 64.848 63.200 0.041 0.000 1.071 163 S HN 0.610 nan 8.310 nan 0.000 0.479 164 L N 3.312 124.491 121.223 -0.073 0.000 2.559 164 L HA 0.415 4.754 4.340 -0.001 0.000 0.274 164 L C 1.193 177.986 176.870 -0.128 0.000 1.205 164 L CA 1.630 56.382 54.840 -0.148 0.000 0.907 164 L CB 0.019 42.008 42.059 -0.116 0.000 1.153 164 L HN 1.101 nan 8.230 nan 0.000 0.490 165 G N 1.840 110.473 108.800 -0.279 0.000 2.194 165 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.236 165 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.236 165 G C 0.189 175.049 174.900 -0.068 0.000 0.987 165 G CA 0.192 45.223 45.100 -0.116 0.000 0.635 165 G HN 0.936 nan 8.290 nan 0.000 0.520 166 T N -2.154 112.301 114.554 -0.165 0.000 2.912 166 T HA 0.761 5.110 4.350 -0.001 0.000 0.288 166 T C -0.693 173.809 174.700 -0.331 0.000 1.030 166 T CA -0.047 61.884 62.100 -0.281 0.000 1.020 166 T CB 3.031 71.733 68.868 -0.276 0.000 1.056 166 T HN 0.656 nan 8.240 nan 0.000 0.480 167 K N 1.039 121.201 120.400 -0.396 0.000 2.557 167 K HA 0.429 4.748 4.320 -0.001 0.000 0.261 167 K C -1.708 174.710 176.600 -0.304 0.000 0.932 167 K CA -0.535 55.489 56.287 -0.439 0.000 0.829 167 K CB 1.996 34.035 32.500 -0.768 0.000 1.358 167 K HN 0.881 nan 8.250 nan 0.000 0.430 168 E N 1.065 121.106 120.200 -0.265 0.000 2.356 168 E HA 0.680 5.029 4.350 -0.001 0.000 0.275 168 E C -0.888 175.453 176.600 -0.432 0.000 0.904 168 E CA -1.338 54.873 56.400 -0.314 0.000 0.757 168 E CB 2.305 31.866 29.700 -0.232 0.000 1.232 168 E HN 0.797 nan 8.360 nan 0.000 0.442 169 G N 0.858 109.186 108.800 -0.786 0.000 2.325 169 G HA2 0.215 4.174 3.960 -0.001 0.000 0.297 169 G HA3 0.215 4.174 3.960 -0.001 0.000 0.297 169 G C -1.954 172.826 174.900 -0.199 0.000 1.448 169 G CA -0.949 43.905 45.100 -0.410 0.000 0.838 169 G HN 0.326 nan 8.290 nan 0.000 0.579 170 Y N -0.468 120.002 120.300 0.282 0.000 2.309 170 Y HA 0.719 5.268 4.550 -0.002 0.000 0.327 170 Y C 0.948 176.977 175.900 0.214 0.000 1.172 170 Y CA -0.065 58.251 58.100 0.361 0.000 1.280 170 Y CB 1.359 40.056 38.460 0.396 0.000 1.234 170 Y HN 0.380 nan 8.280 nan 0.000 0.512 171 L N 1.733 123.174 121.223 0.363 0.000 2.465 171 L HA 0.458 4.797 4.340 -0.001 0.000 0.257 171 L C -0.659 176.330 176.870 0.199 0.000 0.988 171 L CA -1.093 53.783 54.840 0.061 0.000 0.827 171 L CB 2.789 44.505 42.059 -0.572 0.000 1.397 171 L HN 0.600 nan 8.230 nan 0.000 0.410 172 T N -0.825 113.822 114.554 0.154 0.000 2.875 172 T HA 0.621 4.971 4.350 -0.001 0.000 0.284 172 T C -0.625 174.250 174.700 0.291 0.000 0.995 172 T CA -0.783 61.481 62.100 0.273 0.000 1.060 172 T CB 1.510 70.561 68.868 0.304 0.000 0.967 172 T HN 0.654 nan 8.240 nan 0.000 0.476 173 K N 1.743 122.261 120.400 0.196 0.000 2.435 173 K HA 0.517 4.836 4.320 -0.001 0.000 0.251 173 K C -0.810 175.451 176.600 -0.565 0.000 0.954 173 K CA -1.091 55.118 56.287 -0.130 0.000 0.820 173 K CB 2.186 34.626 32.500 -0.100 0.000 1.292 173 K HN 0.647 nan 8.250 nan 0.000 0.436 174 Q N 1.050 120.173 119.800 -1.128 0.000 2.259 174 Q HA 0.346 4.686 4.340 -0.001 0.000 0.246 174 Q C -0.059 175.613 176.000 -0.546 0.000 0.920 174 Q CA -0.532 54.491 55.803 -1.300 0.000 0.895 174 Q CB 1.252 29.147 28.738 -1.405 0.000 1.220 174 Q HN 0.840 nan 8.270 nan 0.000 0.439 175 G N 0.955 109.514 108.800 -0.402 0.000 2.621 175 G HA2 0.339 4.299 3.960 -0.001 0.000 0.271 175 G HA3 0.339 4.299 3.960 -0.001 0.000 0.271 175 G C 0.432 175.221 174.900 -0.183 0.000 1.236 175 G CA -0.050 44.925 45.100 -0.208 0.000 0.958 175 G HN 0.801 nan 8.290 nan 0.000 0.512 176 G N -1.108 107.617 108.800 -0.126 0.000 2.658 176 G HA2 0.027 3.987 3.960 -0.001 0.000 0.217 176 G HA3 0.027 3.987 3.960 -0.001 0.000 0.217 176 G C 1.615 176.466 174.900 -0.083 0.000 1.319 176 G CA 0.342 45.370 45.100 -0.120 0.000 0.885 176 G HN 0.409 nan 8.290 nan 0.000 0.553 177 L N 0.187 121.376 121.223 -0.057 0.000 2.023 177 L HA 0.092 4.431 4.340 -0.001 0.000 0.205 177 L C 0.790 177.635 176.870 -0.041 0.000 1.073 177 L CA 0.295 55.111 54.840 -0.040 0.000 0.745 177 L CB -0.344 41.698 42.059 -0.027 0.000 0.900 177 L HN -0.039 nan 8.230 nan 0.000 0.435 178 V N 1.376 121.265 119.914 -0.042 0.000 2.353 178 V HA 0.066 4.185 4.120 -0.001 0.000 0.264 178 V C 0.520 176.574 176.094 -0.066 0.000 1.049 178 V CA -0.290 61.988 62.300 -0.037 0.000 0.896 178 V CB 0.759 32.568 31.823 -0.023 0.000 1.025 178 V HN 0.246 nan 8.190 nan 0.000 0.475 179 K N 3.057 123.414 120.400 -0.071 0.000 3.165 179 K HA 0.101 4.421 4.320 -0.001 0.000 0.270 179 K C 0.805 177.324 176.600 -0.135 0.000 1.111 179 K CA -0.149 56.058 56.287 -0.133 0.000 1.216 179 K CB -0.342 32.097 32.500 -0.101 0.000 1.229 179 K HN 0.837 nan 8.250 nan 0.000 0.435 180 T N -2.133 112.364 114.554 -0.095 0.000 2.899 180 T HA 0.185 4.534 4.350 -0.001 0.000 0.295 180 T C -0.211 174.424 174.700 -0.108 0.000 1.033 180 T CA -0.700 61.396 62.100 -0.007 0.000 1.084 180 T CB 0.689 69.573 68.868 0.025 0.000 0.979 180 T HN 0.180 nan 8.240 nan 0.000 0.532 181 W N 1.913 123.217 121.300 0.007 0.000 2.361 181 W HA 0.531 5.191 4.660 -0.001 0.000 0.309 181 W C 0.319 176.852 176.519 0.023 0.000 1.122 181 W CA -0.752 56.599 57.345 0.011 0.000 1.208 181 W CB 1.167 30.628 29.460 0.002 0.000 1.246 181 W HN 0.364 nan 8.180 nan 0.000 0.490 182 K N 2.202 122.706 120.400 0.173 0.000 2.375 182 K HA 0.479 4.798 4.320 -0.001 0.000 0.249 182 K C -0.597 176.115 176.600 0.187 0.000 0.942 182 K CA -0.933 55.444 56.287 0.149 0.000 0.806 182 K CB 1.828 34.382 32.500 0.089 0.000 1.227 182 K HN 0.200 nan 8.250 nan 0.000 0.430 183 T N 3.514 118.182 114.554 0.189 0.000 2.749 183 T HA 0.383 4.733 4.350 -0.001 0.000 0.295 183 T C 0.089 174.985 174.700 0.327 0.000 0.936 183 T CA -0.613 61.632 62.100 0.241 0.000 1.060 183 T CB 0.507 69.466 68.868 0.152 0.000 0.904 183 T HN 0.110 nan 8.240 nan 0.000 0.500 184 R N 1.371 122.136 120.500 0.442 0.000 2.854 184 R HA 0.342 4.681 4.340 -0.001 0.000 0.271 184 R C -1.034 175.632 176.300 0.611 0.000 0.994 184 R CA -0.830 55.536 56.100 0.444 0.000 0.945 184 R CB 1.951 32.325 30.300 0.123 0.000 1.194 184 R HN 0.708 nan 8.270 nan 0.000 0.476 185 W N 3.613 125.043 121.300 0.216 0.000 2.331 185 W HA 0.358 5.019 4.660 0.000 0.000 0.306 185 W C -1.468 175.122 176.519 0.118 0.000 1.162 185 W CA -0.383 56.944 57.345 -0.031 0.000 1.232 185 W CB 0.507 29.824 29.460 -0.238 0.000 1.235 185 W HN 0.334 nan 8.180 nan 0.000 0.479 186 F N 3.317 123.059 119.950 -0.346 0.000 2.450 186 F HA 0.397 4.925 4.527 0.002 0.000 0.332 186 F C 0.714 176.355 175.800 -0.266 0.000 1.093 186 F CA -0.371 57.516 58.000 -0.188 0.000 1.003 186 F CB 2.072 40.863 39.000 -0.348 0.000 1.151 186 F HN 0.125 nan 8.300 nan 0.000 0.474 187 T N 1.383 116.061 114.554 0.206 0.000 2.893 187 T HA 0.713 5.062 4.350 -0.001 0.000 0.293 187 T C -1.576 173.290 174.700 0.277 0.000 1.027 187 T CA -0.780 61.445 62.100 0.208 0.000 0.988 187 T CB 1.706 70.788 68.868 0.357 0.000 1.043 187 T HN 0.501 nan 8.240 nan 0.000 0.461 188 L N 3.122 124.406 121.223 0.102 0.000 2.372 188 L HA 0.612 4.951 4.340 -0.001 0.000 0.274 188 L C -1.397 175.324 176.870 -0.249 0.000 0.988 188 L CA -0.317 54.569 54.840 0.076 0.000 0.833 188 L CB 1.025 43.187 42.059 0.171 0.000 1.236 188 L HN 0.868 nan 8.230 nan 0.000 0.410 189 H N 5.211 124.364 119.070 0.139 0.000 2.856 189 H HA 0.583 5.140 4.556 0.001 0.000 0.355 189 H C 0.019 175.414 175.328 0.112 0.000 1.079 189 H CA -0.453 55.662 56.048 0.112 0.000 1.240 189 H CB 2.008 31.830 29.762 0.100 0.000 1.701 189 H HN 0.647 nan 8.280 nan 0.000 0.527 190 R N 0.967 121.589 120.500 0.203 0.000 3.923 190 R HA -0.252 4.087 4.340 -0.001 0.000 0.400 190 R C 0.085 176.467 176.300 0.136 0.000 0.241 190 R CA 1.321 57.513 56.100 0.152 0.000 1.284 190 R CB -0.849 29.529 30.300 0.129 0.000 1.006 190 R HN 0.520 nan 8.270 nan 0.000 0.559 191 N N 2.071 120.838 118.700 0.112 0.000 2.238 191 N HA 0.103 4.842 4.740 -0.001 0.000 0.222 191 N C -0.924 174.661 175.510 0.126 0.000 1.133 191 N CA 0.287 53.401 53.050 0.106 0.000 0.854 191 N CB 0.599 39.130 38.487 0.072 0.000 1.041 191 N HN 0.283 nan 8.380 nan 0.000 0.510 192 E N 1.039 121.323 120.200 0.139 0.000 2.109 192 E HA 0.205 4.555 4.350 -0.001 0.000 0.278 192 E C -0.792 175.905 176.600 0.162 0.000 0.954 192 E CA -0.653 55.826 56.400 0.132 0.000 0.779 192 E CB 1.993 31.762 29.700 0.115 0.000 1.093 192 E HN -0.039 nan 8.360 nan 0.000 0.401 193 L N 4.243 125.554 121.223 0.146 0.000 2.277 193 L HA 0.309 4.648 4.340 -0.001 0.000 0.284 193 L C -0.878 176.043 176.870 0.085 0.000 1.028 193 L CA -0.180 54.769 54.840 0.183 0.000 0.835 193 L CB 0.440 42.631 42.059 0.220 0.000 1.215 193 L HN 0.301 nan 8.230 nan 0.000 0.425 194 K N 4.639 125.092 120.400 0.088 0.000 2.208 194 K HA 0.619 4.938 4.320 -0.001 0.000 0.247 194 K C -1.613 174.889 176.600 -0.164 0.000 0.953 194 K CA -0.695 55.513 56.287 -0.132 0.000 0.837 194 K CB 2.046 34.476 32.500 -0.116 0.000 1.131 194 K HN 0.530 nan 8.250 nan 0.000 0.431 195 Y N -0.886 119.084 120.300 -0.550 0.000 2.457 195 Y HA 0.654 5.205 4.550 0.001 0.000 0.343 195 Y C -1.335 174.291 175.900 -0.457 0.000 0.994 195 Y CA -1.432 56.263 58.100 -0.675 0.000 1.031 195 Y CB 0.796 38.370 38.460 -1.476 0.000 1.246 195 Y HN 0.303 nan 8.280 nan 0.000 0.449 196 F N 1.777 121.746 119.950 0.032 0.000 2.598 196 F HA 0.560 5.082 4.527 -0.008 0.000 0.327 196 F C 1.208 177.110 175.800 0.171 0.000 1.057 196 F CA -1.355 56.703 58.000 0.097 0.000 0.957 196 F CB 1.438 40.535 39.000 0.162 0.000 1.278 196 F HN 0.374 nan 8.300 nan 0.000 0.484 197 K N 0.433 121.032 120.400 0.332 0.000 2.032 197 K HA -0.102 4.218 4.320 -0.001 0.000 0.209 197 K C -0.162 176.634 176.600 0.327 0.000 1.048 197 K CA 1.739 58.182 56.287 0.260 0.000 0.927 197 K CB -0.647 31.958 32.500 0.176 0.000 0.712 197 K HN 0.908 nan 8.250 nan 0.000 0.441 198 D N -3.618 116.969 120.400 0.311 0.000 2.677 198 D HA 0.035 4.674 4.640 -0.001 0.000 0.298 198 D C 0.581 176.851 176.300 -0.049 0.000 1.250 198 D CA -0.694 53.496 54.000 0.316 0.000 0.888 198 D CB 0.570 41.508 40.800 0.230 0.000 1.397 198 D HN -0.139 nan 8.370 nan 0.000 0.461 199 Q N -0.987 118.560 119.800 -0.422 0.000 2.197 199 Q HA -0.133 4.207 4.340 -0.001 0.000 0.207 199 Q C 0.876 176.376 176.000 -0.835 0.000 0.984 199 Q CA 1.426 56.368 55.803 -1.435 0.000 0.869 199 Q CB -0.033 27.796 28.738 -1.514 0.000 0.906 199 Q HN 0.477 nan 8.270 nan 0.000 0.426 200 M N 0.347 119.707 119.600 -0.400 0.000 2.453 200 M HA 0.176 4.655 4.480 -0.001 0.000 0.239 200 M C -0.008 176.202 176.300 -0.150 0.000 1.151 200 M CA 0.100 55.246 55.300 -0.256 0.000 0.989 200 M CB 0.307 32.812 32.600 -0.157 0.000 1.548 200 M HN -0.128 nan 8.290 nan 0.000 0.479 201 S N 2.555 118.186 115.700 -0.115 0.000 2.516 201 S HA 0.119 4.588 4.470 -0.001 0.000 0.282 201 S C -1.295 173.351 174.600 0.076 0.000 1.286 201 S CA -0.770 57.465 58.200 0.057 0.000 1.066 201 S CB 0.719 64.069 63.200 0.250 0.000 0.884 201 S HN 0.185 nan 8.310 nan 0.000 0.491 202 P HA -0.008 nan 4.420 nan 0.000 0.216 202 P C 0.063 177.494 177.300 0.218 0.000 1.153 202 P CA 1.096 64.252 63.100 0.094 0.000 0.848 202 P CB 0.277 32.010 31.700 0.055 0.000 0.787 203 E N -0.712 119.633 120.200 0.241 0.000 2.256 203 E HA 0.333 4.683 4.350 -0.001 0.000 0.267 203 E C -2.476 174.157 176.600 0.056 0.000 0.892 203 E CA -2.582 53.927 56.400 0.181 0.000 0.775 203 E CB 1.120 30.844 29.700 0.039 0.000 1.207 203 E HN 0.081 nan 8.360 nan 0.000 0.420 204 P HA 0.283 nan 4.420 nan 0.000 0.276 204 P C 0.680 177.628 177.300 -0.585 0.000 1.244 204 P CA -0.261 62.161 63.100 -1.130 0.000 0.801 204 P CB 1.255 32.133 31.700 -1.369 0.000 1.006 205 I N -0.085 120.117 120.570 -0.612 0.000 2.406 205 I HA 0.002 4.172 4.170 -0.001 0.000 0.249 205 I C 1.566 177.341 176.117 -0.569 0.000 1.122 205 I CA 1.152 62.189 61.300 -0.440 0.000 1.431 205 I CB 0.032 37.846 38.000 -0.310 0.000 1.087 205 I HN 0.383 nan 8.210 nan 0.000 0.424 206 R N 0.245 120.201 120.500 -0.907 0.000 2.643 206 R HA 0.553 4.893 4.340 -0.001 0.000 0.269 206 R C -1.725 174.176 176.300 -0.664 0.000 1.037 206 R CA -0.579 55.077 56.100 -0.740 0.000 0.894 206 R CB 1.923 31.754 30.300 -0.781 0.000 1.238 206 R HN -0.058 nan 8.270 nan 0.000 0.459 207 I N 5.370 125.696 120.570 -0.408 0.000 2.382 207 I HA 0.321 4.490 4.170 -0.001 0.000 0.286 207 I C -0.606 175.388 176.117 -0.206 0.000 1.002 207 I CA -0.676 60.458 61.300 -0.277 0.000 1.135 207 I CB 1.550 39.436 38.000 -0.190 0.000 1.288 207 I HN 0.355 nan 8.210 nan 0.000 0.448 208 L N 5.380 126.507 121.223 -0.160 0.000 2.309 208 L HA 0.454 4.794 4.340 -0.001 0.000 0.282 208 L C -0.233 176.675 176.870 0.064 0.000 1.036 208 L CA -0.521 54.253 54.840 -0.110 0.000 0.806 208 L CB 1.490 43.419 42.059 -0.218 0.000 1.220 208 L HN 0.515 nan 8.230 nan 0.000 0.429 209 D N 3.058 123.552 120.400 0.156 0.000 2.349 209 D HA 0.218 4.857 4.640 -0.001 0.000 0.232 209 D C 0.819 177.311 176.300 0.320 0.000 1.071 209 D CA -0.337 53.778 54.000 0.192 0.000 0.832 209 D CB 1.725 42.608 40.800 0.137 0.000 1.086 209 D HN 0.432 nan 8.370 nan 0.000 0.504 210 L N 2.787 124.150 121.223 0.232 0.000 2.450 210 L HA -0.130 4.210 4.340 -0.001 0.000 0.224 210 L C 2.338 179.255 176.870 0.078 0.000 1.149 210 L CA 1.109 56.046 54.840 0.162 0.000 0.816 210 L CB -0.518 41.604 42.059 0.104 0.000 0.932 210 L HN 0.496 nan 8.230 nan 0.000 0.449 211 T N -3.817 110.797 114.554 0.099 0.000 3.007 211 T HA -0.136 4.213 4.350 -0.001 0.000 0.270 211 T C 1.376 176.120 174.700 0.072 0.000 1.107 211 T CA 0.860 62.994 62.100 0.057 0.000 1.118 211 T CB -0.111 68.790 68.868 0.055 0.000 0.889 211 T HN 0.455 nan 8.240 nan 0.000 0.506 212 E N -0.339 119.959 120.200 0.164 0.000 2.472 212 E HA 0.176 4.526 4.350 -0.001 0.000 0.196 212 E C 0.460 177.062 176.600 0.004 0.000 1.033 212 E CA -0.371 56.162 56.400 0.222 0.000 0.886 212 E CB 0.228 30.232 29.700 0.505 0.000 0.944 212 E HN 0.467 nan 8.360 nan 0.000 0.492 213 C N 2.144 121.269 119.300 -0.293 0.000 2.482 213 C HA 0.161 4.621 4.460 -0.001 0.000 0.378 213 C C 2.059 176.812 174.990 -0.395 0.000 1.284 213 C CA -0.022 58.507 59.018 -0.815 0.000 1.826 213 C CB -0.232 26.985 27.740 -0.872 0.000 2.473 213 C HN 0.411 nan 8.230 nan 0.000 0.562 214 S N 4.229 119.715 115.700 -0.357 0.000 2.503 214 S HA 0.478 4.947 4.470 -0.001 0.000 0.217 214 S C 0.388 174.885 174.600 -0.171 0.000 0.999 214 S CA 0.440 58.521 58.200 -0.197 0.000 0.914 214 S CB 0.037 63.151 63.200 -0.143 0.000 0.782 214 S HN 1.715 nan 8.310 nan 0.000 0.520 215 A N 0.407 123.098 122.820 -0.215 0.000 2.583 215 A HA 0.576 4.895 4.320 -0.001 0.000 0.292 215 A C -1.234 176.257 177.584 -0.155 0.000 1.045 215 A CA -0.374 51.572 52.037 -0.150 0.000 0.672 215 A CB 0.861 19.800 19.000 -0.103 0.000 1.283 215 A HN 1.172 nan 8.150 nan 0.000 0.419 216 V N -0.584 119.257 119.914 -0.121 0.000 2.525 216 V HA 0.880 4.999 4.120 -0.001 0.000 0.299 216 V C -0.732 175.266 176.094 -0.160 0.000 1.034 216 V CA -0.464 61.773 62.300 -0.106 0.000 0.863 216 V CB 0.923 32.690 31.823 -0.094 0.000 0.999 216 V HN 1.284 nan 8.190 nan 0.000 0.423 217 Q N 3.486 123.203 119.800 -0.138 0.000 2.456 217 Q HA 0.694 5.033 4.340 -0.001 0.000 0.284 217 Q C -1.367 174.516 176.000 -0.194 0.000 1.061 217 Q CA -0.886 54.803 55.803 -0.190 0.000 0.799 217 Q CB 2.307 31.030 28.738 -0.025 0.000 1.445 217 Q HN 0.596 nan 8.270 nan 0.000 0.411 218 F N 0.812 120.760 119.950 -0.003 0.000 2.450 218 F HA 0.256 4.782 4.527 -0.001 0.000 0.339 218 F C 0.557 176.182 175.800 -0.292 0.000 1.146 218 F CA 0.188 58.094 58.000 -0.158 0.000 1.267 218 F CB 0.546 39.371 39.000 -0.293 0.000 1.178 218 F HN 0.501 nan 8.300 nan 0.000 0.585 219 D N 1.256 121.532 120.400 -0.206 0.000 2.549 219 D HA 0.194 4.834 4.640 -0.001 0.000 0.251 219 D C -0.842 175.281 176.300 -0.296 0.000 1.153 219 D CA -0.466 53.448 54.000 -0.144 0.000 0.861 219 D CB 0.658 41.513 40.800 0.091 0.000 1.207 219 D HN 0.462 nan 8.370 nan 0.000 0.543 220 Y N 1.192 121.578 120.300 0.143 0.000 2.555 220 Y HA 0.093 4.642 4.550 -0.000 0.000 0.259 220 Y C 1.891 177.821 175.900 0.050 0.000 1.179 220 Y CA -0.208 57.944 58.100 0.086 0.000 1.230 220 Y CB 0.692 39.192 38.460 0.067 0.000 1.146 220 Y HN 0.334 nan 8.280 nan 0.000 0.526 221 S N -1.747 114.031 115.700 0.129 0.000 2.554 221 S HA 0.164 4.633 4.470 -0.001 0.000 0.226 221 S C 0.450 175.061 174.600 0.019 0.000 0.980 221 S CA -0.458 57.785 58.200 0.071 0.000 0.939 221 S CB 0.117 63.348 63.200 0.051 0.000 0.832 221 S HN 0.071 nan 8.310 nan 0.000 0.486 222 Q N 1.559 121.363 119.800 0.007 0.000 2.185 222 Q HA 0.405 4.744 4.340 -0.001 0.000 0.225 222 Q C 0.744 176.679 176.000 -0.107 0.000 0.983 222 Q CA -0.321 55.450 55.803 -0.054 0.000 0.950 222 Q CB 0.534 29.218 28.738 -0.090 0.000 1.176 222 Q HN 0.423 nan 8.270 nan 0.000 0.510 223 E N 0.284 120.359 120.200 -0.208 0.000 2.216 223 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 223 E C -0.060 176.406 176.600 -0.223 0.000 0.988 223 E CA 0.495 56.774 56.400 -0.201 0.000 0.834 223 E CB 0.303 29.858 29.700 -0.242 0.000 0.772 223 E HN 0.222 nan 8.360 nan 0.000 0.479 224 R N 0.666 120.967 120.500 -0.332 0.000 2.459 224 R HA 0.067 4.406 4.340 -0.001 0.000 0.281 224 R C 1.559 177.786 176.300 -0.121 0.000 1.050 224 R CA -0.260 55.687 56.100 -0.255 0.000 1.055 224 R CB 1.235 31.311 30.300 -0.372 0.000 1.045 224 R HN -0.012 nan 8.270 nan 0.000 0.495 225 V N -0.433 119.450 119.914 -0.052 0.000 2.407 225 V HA -0.069 4.051 4.120 -0.001 0.000 0.245 225 V C 0.348 176.483 176.094 0.069 0.000 1.041 225 V CA 1.027 63.340 62.300 0.020 0.000 1.040 225 V CB -0.401 31.439 31.823 0.029 0.000 0.671 225 V HN 0.654 nan 8.190 nan 0.000 0.455 226 N N 0.659 119.398 118.700 0.066 0.000 2.801 226 N HA 0.545 5.284 4.740 -0.001 0.000 0.235 226 N C -0.888 174.714 175.510 0.153 0.000 1.069 226 N CA -0.161 52.967 53.050 0.130 0.000 0.946 226 N CB 0.836 39.409 38.487 0.143 0.000 1.212 226 N HN 0.442 nan 8.380 nan 0.000 0.509 227 c N 1.254 119.937 118.600 0.140 0.000 2.848 227 c HA 0.774 5.344 4.570 -0.001 0.000 0.317 227 c C -0.493 173.737 174.090 0.233 0.000 1.260 227 c CA -1.124 55.282 56.329 0.129 0.000 1.656 227 c CB 0.134 42.675 42.510 0.052 0.000 2.174 227 c HN 0.696 nan 8.230 nan 0.000 0.479 228 F N -0.474 119.486 119.950 0.016 0.000 2.711 228 F HA 0.801 5.327 4.527 -0.002 0.000 0.313 228 F C -0.471 175.314 175.800 -0.025 0.000 1.141 228 F CA -1.015 56.951 58.000 -0.056 0.000 0.941 228 F CB 0.513 39.425 39.000 -0.146 0.000 1.349 228 F HN 0.796 nan 8.300 nan 0.000 0.464 229 C N 0.585 119.916 119.300 0.052 0.000 2.994 229 C HA 0.889 5.348 4.460 -0.001 0.000 0.304 229 C C -1.206 173.766 174.990 -0.031 0.000 1.273 229 C CA -1.191 57.757 59.018 -0.117 0.000 1.537 229 C CB 1.273 28.884 27.740 -0.214 0.000 2.001 229 C HN 1.010 nan 8.230 nan 0.000 0.471 230 L N 2.346 123.546 121.223 -0.037 0.000 2.325 230 L HA 0.649 4.988 4.340 -0.001 0.000 0.281 230 L C -0.485 176.369 176.870 -0.026 0.000 1.004 230 L CA -0.572 54.270 54.840 0.004 0.000 0.823 230 L CB 1.599 43.766 42.059 0.180 0.000 1.236 230 L HN 0.625 nan 8.230 nan 0.000 0.415 231 V N 3.536 123.323 119.914 -0.211 0.000 2.407 231 V HA 0.445 4.564 4.120 -0.001 0.000 0.278 231 V C -0.359 175.488 176.094 -0.411 0.000 1.037 231 V CA -0.160 62.014 62.300 -0.209 0.000 0.900 231 V CB 1.031 32.751 31.823 -0.171 0.000 0.983 231 V HN 0.386 nan 8.190 nan 0.000 0.459 232 F N 4.674 124.452 119.950 -0.286 0.000 2.577 232 F HA 0.499 5.026 4.527 0.000 0.000 0.318 232 F C -1.625 173.900 175.800 -0.458 0.000 1.065 232 F CA -2.130 55.589 58.000 -0.468 0.000 0.929 232 F CB 1.881 40.239 39.000 -1.070 0.000 1.237 232 F HN 0.290 nan 8.300 nan 0.000 0.468 233 P HA -0.173 nan 4.420 nan 0.000 0.218 233 P C 1.231 178.545 177.300 0.022 0.000 1.148 233 P CA 1.584 64.685 63.100 0.002 0.000 0.822 233 P CB -0.087 31.689 31.700 0.126 0.000 0.784 234 F N -1.946 118.078 119.950 0.122 0.000 2.664 234 F HA 0.341 4.868 4.527 -0.000 0.000 0.296 234 F C 0.952 176.754 175.800 0.003 0.000 1.125 234 F CA -0.288 57.743 58.000 0.052 0.000 1.444 234 F CB -0.178 38.845 39.000 0.039 0.000 1.114 234 F HN -0.272 nan 8.300 nan 0.000 0.576 235 R N -0.691 119.601 120.500 -0.347 0.000 2.824 235 R HA 0.276 4.615 4.340 -0.001 0.000 0.267 235 R C -1.892 174.206 176.300 -0.336 0.000 1.035 235 R CA -0.463 55.450 56.100 -0.312 0.000 0.887 235 R CB 1.073 31.156 30.300 -0.361 0.000 1.262 235 R HN -0.026 nan 8.270 nan 0.000 0.487 236 T N 3.457 117.793 114.554 -0.363 0.000 2.779 236 T HA 0.506 4.855 4.350 -0.001 0.000 0.280 236 T C -0.973 173.312 174.700 -0.691 0.000 0.987 236 T CA -0.172 61.702 62.100 -0.378 0.000 0.966 236 T CB 0.246 68.876 68.868 -0.397 0.000 0.933 236 T HN 0.225 nan 8.240 nan 0.000 0.442 237 F N 2.613 122.312 119.950 -0.418 0.000 2.394 237 F HA 0.458 4.984 4.527 -0.001 0.000 0.340 237 F C -0.108 175.304 175.800 -0.645 0.000 1.105 237 F CA -0.890 56.864 58.000 -0.410 0.000 1.124 237 F CB 0.740 39.643 39.000 -0.161 0.000 1.145 237 F HN 0.510 nan 8.300 nan 0.000 0.505 238 Y N 4.066 124.302 120.300 -0.107 0.000 2.334 238 Y HA 0.614 5.164 4.550 -0.001 0.000 0.336 238 Y C -0.386 175.382 175.900 -0.219 0.000 0.960 238 Y CA -0.778 57.235 58.100 -0.145 0.000 1.164 238 Y CB 0.948 39.357 38.460 -0.085 0.000 1.155 238 Y HN 0.288 nan 8.280 nan 0.000 0.478 239 L N 3.184 124.238 121.223 -0.282 0.000 2.354 239 L HA 0.777 5.116 4.340 -0.001 0.000 0.269 239 L C -0.963 175.672 176.870 -0.393 0.000 1.005 239 L CA -0.794 53.766 54.840 -0.465 0.000 0.819 239 L CB 2.058 43.447 42.059 -1.118 0.000 1.311 239 L HN 0.584 nan 8.230 nan 0.000 0.423 240 c N 1.225 119.761 118.600 -0.107 0.000 2.626 240 c HA 0.867 5.437 4.570 -0.001 0.000 0.310 240 c C 0.536 174.648 174.090 0.037 0.000 1.191 240 c CA -0.667 55.648 56.329 -0.024 0.000 1.517 240 c CB 1.324 43.803 42.510 -0.052 0.000 2.102 240 c HN 0.945 nan 8.230 nan 0.000 0.479 241 A N 2.271 125.182 122.820 0.151 0.000 2.263 241 A HA 0.630 4.949 4.320 -0.001 0.000 0.318 241 A C 0.903 178.570 177.584 0.138 0.000 1.111 241 A CA -0.436 51.715 52.037 0.192 0.000 0.901 241 A CB 0.577 19.761 19.000 0.306 0.000 1.280 241 A HN 0.914 nan 8.150 nan 0.000 0.503 242 K N -0.793 119.695 120.400 0.146 0.000 2.103 242 K HA 0.030 4.350 4.320 -0.001 0.000 0.204 242 K C 0.488 177.143 176.600 0.092 0.000 1.052 242 K CA 1.730 58.081 56.287 0.106 0.000 0.945 242 K CB -0.136 32.432 32.500 0.114 0.000 0.722 242 K HN 0.877 nan 8.250 nan 0.000 0.443 243 T N -4.791 109.829 114.554 0.110 0.000 2.838 243 T HA 0.388 4.737 4.350 -0.001 0.000 0.292 243 T C 1.123 175.891 174.700 0.112 0.000 1.113 243 T CA -0.549 61.607 62.100 0.093 0.000 1.008 243 T CB 1.630 70.543 68.868 0.075 0.000 1.259 243 T HN 0.036 nan 8.240 nan 0.000 0.520 244 G N 0.014 108.872 108.800 0.095 0.000 2.422 244 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.218 244 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.218 244 G C 1.322 176.281 174.900 0.097 0.000 1.140 244 G CA 0.897 46.061 45.100 0.108 0.000 0.775 244 G HN 0.613 nan 8.290 nan 0.000 0.545 245 V N 0.612 120.569 119.914 0.071 0.000 2.295 245 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 245 V C 2.600 178.726 176.094 0.052 0.000 1.049 245 V CA 2.351 64.680 62.300 0.048 0.000 1.024 245 V CB -0.368 31.475 31.823 0.033 0.000 0.648 245 V HN 0.582 nan 8.190 nan 0.000 0.447 246 E N -0.046 120.207 120.200 0.089 0.000 2.106 246 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 246 E C 2.219 178.935 176.600 0.193 0.000 0.984 246 E CA 1.220 57.698 56.400 0.130 0.000 0.806 246 E CB -0.202 29.612 29.700 0.191 0.000 0.750 246 E HN 0.564 nan 8.360 nan 0.000 0.458 247 A N 1.333 124.267 122.820 0.191 0.000 1.877 247 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 247 A C 1.864 179.426 177.584 -0.037 0.000 1.186 247 A CA 1.863 53.991 52.037 0.153 0.000 0.620 247 A CB -0.585 18.564 19.000 0.249 0.000 0.822 247 A HN 0.262 nan 8.150 nan 0.000 0.443 248 D N -0.338 120.093 120.400 0.051 0.000 2.149 248 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 248 D C 1.945 178.205 176.300 -0.067 0.000 0.990 248 D CA 1.442 55.465 54.000 0.037 0.000 0.839 248 D CB -0.349 40.495 40.800 0.073 0.000 0.948 248 D HN 0.657 nan 8.370 nan 0.000 0.460 249 E N -0.604 119.540 120.200 -0.093 0.000 2.058 249 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 249 E C 2.155 178.583 176.600 -0.287 0.000 0.997 249 E CA 0.872 57.148 56.400 -0.206 0.000 0.801 249 E CB -0.165 29.376 29.700 -0.265 0.000 0.746 249 E HN 0.407 nan 8.360 nan 0.000 0.450 250 W N 0.760 121.901 121.300 -0.265 0.000 2.379 250 W HA -0.091 4.568 4.660 -0.003 0.000 0.307 250 W C 2.144 178.396 176.519 -0.446 0.000 1.200 250 W CA 0.535 57.674 57.345 -0.344 0.000 1.297 250 W CB -0.202 29.010 29.460 -0.414 0.000 1.140 250 W HN 0.028 nan 8.180 nan 0.000 0.507 251 I N 0.347 120.680 120.570 -0.394 0.000 2.226 251 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 251 I C 2.231 178.234 176.117 -0.189 0.000 1.100 251 I CA 1.482 62.530 61.300 -0.420 0.000 1.374 251 I CB -0.513 37.147 38.000 -0.566 0.000 1.057 251 I HN -0.056 nan 8.210 nan 0.000 0.413 252 K N 0.474 120.795 120.400 -0.131 0.000 2.057 252 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 252 K C 2.202 178.788 176.600 -0.023 0.000 1.049 252 K CA 1.485 57.735 56.287 -0.062 0.000 0.931 252 K CB -0.190 32.266 32.500 -0.073 0.000 0.714 252 K HN 0.306 nan 8.250 nan 0.000 0.440 253 I N 1.082 121.601 120.570 -0.084 0.000 2.315 253 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 253 I C 1.845 178.047 176.117 0.142 0.000 1.117 253 I CA 1.019 62.297 61.300 -0.037 0.000 1.404 253 I CB 0.131 38.009 38.000 -0.202 0.000 1.071 253 I HN 0.139 nan 8.210 nan 0.000 0.419 254 L N 0.268 121.545 121.223 0.090 0.000 2.046 254 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 254 L C 2.722 179.639 176.870 0.078 0.000 1.077 254 L CA 1.263 56.171 54.840 0.112 0.000 0.747 254 L CB -0.638 41.474 42.059 0.090 0.000 0.896 254 L HN 0.162 nan 8.230 nan 0.000 0.432 255 R N -1.074 119.451 120.500 0.042 0.000 2.120 255 R HA -0.219 4.120 4.340 -0.001 0.000 0.234 255 R C 2.083 178.435 176.300 0.087 0.000 1.123 255 R CA 1.762 57.878 56.100 0.027 0.000 0.975 255 R CB -0.471 29.830 30.300 0.002 0.000 0.866 255 R HN 0.433 nan 8.270 nan 0.000 0.446 256 W N 2.392 123.660 121.300 -0.053 0.000 2.358 256 W HA -0.158 4.501 4.660 -0.002 0.000 0.303 256 W C 1.756 178.256 176.519 -0.032 0.000 1.208 256 W CA 1.192 58.512 57.345 -0.042 0.000 1.274 256 W CB 0.096 29.526 29.460 -0.050 0.000 1.138 256 W HN -0.197 nan 8.180 nan 0.000 0.515 257 K N 0.402 120.886 120.400 0.140 0.000 2.026 257 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 257 K C 2.032 178.551 176.600 -0.136 0.000 1.048 257 K CA 1.813 58.072 56.287 -0.046 0.000 0.929 257 K CB -1.272 31.293 32.500 0.109 0.000 0.713 257 K HN 0.344 nan 8.250 nan 0.000 0.439 258 L N 1.011 122.191 121.223 -0.070 0.000 2.131 258 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 258 L C 2.318 179.116 176.870 -0.119 0.000 1.092 258 L CA 0.998 55.785 54.840 -0.087 0.000 0.759 258 L CB -0.492 41.523 42.059 -0.073 0.000 0.903 258 L HN 0.081 nan 8.230 nan 0.000 0.435 259 S N -0.632 114.981 115.700 -0.145 0.000 2.423 259 S HA -0.176 4.294 4.470 -0.001 0.000 0.231 259 S C 1.798 176.272 174.600 -0.211 0.000 1.014 259 S CA 1.056 59.162 58.200 -0.157 0.000 0.965 259 S CB -0.106 63.007 63.200 -0.145 0.000 0.785 259 S HN 0.500 nan 8.310 nan 0.000 0.495 260 Q N -0.178 119.436 119.800 -0.310 0.000 2.425 260 Q HA 0.266 4.606 4.340 -0.001 0.000 0.204 260 Q C 0.305 176.191 176.000 -0.190 0.000 0.933 260 Q CA 0.251 55.871 55.803 -0.305 0.000 0.939 260 Q CB 0.210 28.659 28.738 -0.482 0.000 1.044 260 Q HN 0.505 nan 8.270 nan 0.000 0.513 261 I N 0.000 120.480 120.570 -0.150 0.000 2.984 261 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 261 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 261 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494