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 1iqa_1_C DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNXTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLXVY VVKTSIKIPS SHNLXKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDID 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.650 177.584 0.109 0.000 1.274 161 A CA 0.000 52.089 52.037 0.086 0.000 0.836 161 A CB 0.000 19.059 19.000 0.099 0.000 0.831 162 Q N 0.606 120.477 119.800 0.119 0.000 2.310 162 Q HA 0.155 4.495 4.340 -0.001 0.000 0.315 162 Q C -2.054 174.082 176.000 0.227 0.000 1.081 162 Q CA -0.440 55.443 55.803 0.133 0.000 0.981 162 Q CB -0.064 28.744 28.738 0.117 0.000 1.184 162 Q HN 0.376 nan 8.270 nan 0.000 0.389 163 P HA 0.107 nan 4.420 nan 0.000 0.270 163 P C -0.789 176.780 177.300 0.449 0.000 1.223 163 P CA 0.195 63.437 63.100 0.237 0.000 0.785 163 P CB 0.356 32.222 31.700 0.276 0.000 0.923 164 F N -1.977 118.103 119.950 0.215 0.000 2.878 164 F HA 0.746 5.273 4.527 -0.001 0.000 0.322 164 F C -2.268 173.616 175.800 0.141 0.000 1.154 164 F CA -1.342 56.804 58.000 0.244 0.000 0.896 164 F CB 0.357 39.499 39.000 0.237 0.000 1.313 164 F HN 0.572 nan 8.300 nan 0.000 0.451 165 A N 1.248 124.356 122.820 0.480 0.000 2.582 165 A HA 0.646 4.965 4.320 -0.001 0.000 0.297 165 A C -2.503 175.242 177.584 0.269 0.000 1.059 165 A CA -0.428 51.732 52.037 0.204 0.000 0.705 165 A CB 1.099 20.048 19.000 -0.086 0.000 1.279 165 A HN 1.728 nan 8.150 nan 0.000 0.404 166 H N 1.265 120.412 119.070 0.128 0.000 3.108 166 H HA 0.683 5.239 4.556 -0.001 0.000 0.329 166 H C -1.841 173.504 175.328 0.028 0.000 0.978 166 H CA -0.371 55.738 56.048 0.102 0.000 1.413 166 H CB 0.782 30.689 29.762 0.242 0.000 1.670 166 H HN 0.592 nan 8.280 nan 0.000 0.512 167 L N 4.615 125.510 121.223 -0.546 0.000 2.341 167 L HA 0.510 4.849 4.340 -0.001 0.000 0.278 167 L C 0.021 176.906 176.870 0.025 0.000 1.005 167 L CA -0.994 53.669 54.840 -0.296 0.000 0.818 167 L CB 2.131 43.851 42.059 -0.565 0.000 1.259 167 L HN 0.727 nan 8.230 nan 0.000 0.418 168 T N -0.120 114.635 114.554 0.335 0.000 2.867 168 T HA 0.522 4.872 4.350 -0.001 0.000 0.282 168 T C -0.186 174.878 174.700 0.607 0.000 1.000 168 T CA -0.695 61.719 62.100 0.522 0.000 1.042 168 T CB 1.863 70.987 68.868 0.427 0.000 0.973 168 T HN 0.365 nan 8.240 nan 0.000 0.465 169 I N 2.859 123.689 120.570 0.434 0.000 2.775 169 I HA 0.105 4.274 4.170 -0.001 0.000 0.290 169 I C 0.513 176.480 176.117 -0.250 0.000 1.203 169 I CA 0.303 61.487 61.300 -0.192 0.000 1.433 169 I CB 0.172 37.996 38.000 -0.293 0.000 1.354 169 I HN 0.856 nan 8.210 nan 0.000 0.579 170 N N 5.716 124.056 118.700 -0.601 0.000 2.485 170 N HA 0.323 5.062 4.740 -0.001 0.000 0.243 170 N C 0.822 176.095 175.510 -0.395 0.000 0.987 170 N CA -0.077 52.512 53.050 -0.768 0.000 0.940 170 N CB 1.140 39.001 38.487 -1.044 0.000 1.122 170 N HN 0.864 nan 8.380 nan 0.000 0.509 171 A N 3.214 125.917 122.820 -0.194 0.000 2.310 171 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 171 A C 1.867 179.379 177.584 -0.120 0.000 1.197 171 A CA 1.745 53.711 52.037 -0.118 0.000 0.690 171 A CB -0.508 18.478 19.000 -0.025 0.000 0.779 171 A HN 0.795 nan 8.150 nan 0.000 0.496 172 A N -0.547 122.175 122.820 -0.162 0.000 1.874 172 A HA 0.077 4.397 4.320 -0.001 0.000 0.214 172 A C 1.891 179.393 177.584 -0.136 0.000 1.189 172 A CA 1.177 53.139 52.037 -0.124 0.000 0.615 172 A CB -0.756 18.169 19.000 -0.126 0.000 0.830 172 A HN 0.780 nan 8.150 nan 0.000 0.443 173 S N 1.054 116.630 115.700 -0.206 0.000 3.902 173 S HA 0.324 4.794 4.470 -0.001 0.000 0.176 173 S C -0.185 174.311 174.600 -0.173 0.000 1.153 173 S CA 0.044 58.119 58.200 -0.209 0.000 0.954 173 S CB -1.652 61.346 63.200 -0.337 0.000 1.530 173 S HN 0.441 nan 8.310 nan 0.000 0.445 174 I N 1.151 121.658 120.570 -0.105 0.000 2.630 174 I HA 0.330 4.500 4.170 -0.001 0.000 0.279 174 I C -2.444 173.657 176.117 -0.026 0.000 1.235 174 I CA -1.550 59.712 61.300 -0.063 0.000 1.096 174 I CB 1.081 39.045 38.000 -0.060 0.000 1.318 174 I HN 0.191 nan 8.210 nan 0.000 0.457 175 P HA 0.225 nan 4.420 nan 0.000 0.323 175 P C 0.324 177.637 177.300 0.022 0.000 1.319 175 P CA -0.229 62.872 63.100 0.001 0.000 0.741 175 P CB 0.907 32.607 31.700 0.000 0.000 1.545 176 S N -1.936 113.780 115.700 0.028 0.000 2.651 176 S HA 0.434 4.904 4.470 -0.001 0.000 0.246 176 S C 0.396 175.023 174.600 0.046 0.000 1.039 176 S CA -0.382 57.843 58.200 0.042 0.000 1.013 176 S CB -0.977 62.247 63.200 0.039 0.000 0.861 176 S HN 0.686 nan 8.310 nan 0.000 0.485 177 G N 0.180 109.010 108.800 0.049 0.000 2.601 177 G HA2 0.479 4.438 3.960 -0.001 0.000 0.317 177 G HA3 0.479 4.438 3.960 -0.001 0.000 0.317 177 G C 0.471 175.409 174.900 0.063 0.000 1.246 177 G CA -0.331 44.805 45.100 0.060 0.000 1.012 177 G HN 0.350 nan 8.290 nan 0.000 0.494 178 S N -1.512 114.224 115.700 0.059 0.000 2.505 178 S HA 0.185 4.655 4.470 -0.001 0.000 0.216 178 S C 0.778 175.395 174.600 0.028 0.000 1.018 178 S CA -0.298 57.912 58.200 0.016 0.000 0.911 178 S CB -0.160 63.021 63.200 -0.032 0.000 0.818 178 S HN 0.590 nan 8.310 nan 0.000 0.497 179 H N 3.176 122.242 119.070 -0.008 0.000 2.948 179 H HA 0.128 4.684 4.556 -0.001 0.000 0.351 179 H C 0.499 175.832 175.328 0.008 0.000 1.079 179 H CA 0.813 56.857 56.048 -0.007 0.000 1.407 179 H CB 0.552 30.308 29.762 -0.010 0.000 1.373 179 H HN 0.260 nan 8.280 nan 0.000 0.605 180 K N 3.054 123.558 120.400 0.173 0.000 2.368 180 K HA 0.254 4.573 4.320 -0.001 0.000 0.282 180 K C -0.773 175.899 176.600 0.120 0.000 1.035 180 K CA -0.337 56.032 56.287 0.137 0.000 0.973 180 K CB 0.250 32.805 32.500 0.092 0.000 0.957 180 K HN 0.383 nan 8.250 nan 0.000 0.474 181 V N -0.009 119.962 119.914 0.094 0.000 3.147 181 V HA 0.405 4.524 4.120 -0.001 0.000 0.306 181 V C -0.602 175.520 176.094 0.047 0.000 1.209 181 V CA -0.956 61.373 62.300 0.048 0.000 1.023 181 V CB 1.722 33.564 31.823 0.032 0.000 1.059 181 V HN 0.739 nan 8.190 nan 0.000 0.435 182 T N 4.086 118.653 114.554 0.021 0.000 2.832 182 T HA 0.535 4.884 4.350 -0.001 0.000 0.296 182 T C -0.014 174.710 174.700 0.039 0.000 0.968 182 T CA -0.065 62.054 62.100 0.032 0.000 1.107 182 T CB 0.490 69.366 68.868 0.014 0.000 0.916 182 T HN 0.610 nan 8.240 nan 0.000 0.517 183 L N 3.358 124.632 121.223 0.085 0.000 2.319 183 L HA 0.259 4.599 4.340 -0.001 0.000 0.280 183 L C 1.363 178.288 176.870 0.093 0.000 1.099 183 L CA -0.321 54.529 54.840 0.017 0.000 0.828 183 L CB 1.084 43.150 42.059 0.011 0.000 1.150 183 L HN 0.816 nan 8.230 nan 0.000 0.442 184 S N -0.725 114.949 115.700 -0.044 0.000 2.559 184 S HA 0.170 4.639 4.470 -0.001 0.000 0.226 184 S C 0.404 174.993 174.600 -0.018 0.000 1.000 184 S CA -0.459 57.759 58.200 0.029 0.000 0.948 184 S CB 0.438 63.642 63.200 0.006 0.000 0.870 184 S HN 0.481 nan 8.310 nan 0.000 0.497 185 S N 1.432 116.977 115.700 -0.257 0.000 2.596 185 S HA 0.628 5.098 4.470 -0.001 0.000 0.318 185 S C -1.541 172.754 174.600 -0.508 0.000 1.097 185 S CA -0.676 57.361 58.200 -0.272 0.000 1.080 185 S CB 0.355 63.380 63.200 -0.291 0.000 0.991 185 S HN 0.551 nan 8.310 nan 0.000 0.471 186 W N 1.464 122.695 121.300 -0.115 0.000 2.998 186 W HA 0.522 5.182 4.660 -0.001 0.000 0.335 186 W C -0.724 175.718 176.519 -0.127 0.000 1.110 186 W CA -0.942 56.344 57.345 -0.098 0.000 1.230 186 W CB 0.822 30.326 29.460 0.074 0.000 1.405 186 W HN 0.581 nan 8.180 nan 0.000 0.493 187 Y N 1.908 122.336 120.300 0.212 0.000 2.314 187 Y HA 0.140 4.690 4.550 -0.001 0.000 0.334 187 Y C 1.774 177.735 175.900 0.102 0.000 1.266 187 Y CA 0.356 58.488 58.100 0.053 0.000 1.391 187 Y CB 0.819 39.302 38.460 0.038 0.000 1.306 187 Y HN 0.597 nan 8.280 nan 0.000 0.558 188 H N -0.993 118.231 119.070 0.257 0.000 3.566 188 H HA 0.143 4.698 4.556 -0.001 0.000 0.259 188 H C -0.694 174.703 175.328 0.115 0.000 1.184 188 H CA 0.207 56.339 56.048 0.140 0.000 1.107 188 H CB 0.527 30.333 29.762 0.073 0.000 1.726 188 H HN 0.796 nan 8.280 nan 0.000 0.743 189 D N 1.205 121.711 120.400 0.178 0.000 2.594 189 D HA 0.129 4.768 4.640 -0.001 0.000 0.256 189 D C 0.222 176.538 176.300 0.027 0.000 1.393 189 D CA -0.303 53.784 54.000 0.145 0.000 0.797 189 D CB 0.778 41.635 40.800 0.094 0.000 1.110 189 D HN 0.415 nan 8.370 nan 0.000 0.495 190 R N -0.478 120.010 120.500 -0.020 0.000 2.707 190 R HA 0.583 4.922 4.340 -0.001 0.000 0.272 190 R C 0.679 176.897 176.300 -0.136 0.000 1.011 190 R CA -0.499 55.522 56.100 -0.132 0.000 0.893 190 R CB 1.050 31.158 30.300 -0.321 0.000 1.233 190 R HN -0.062 nan 8.270 nan 0.000 0.464 191 G N 1.457 110.118 108.800 -0.232 0.000 2.651 191 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.315 191 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.315 191 G C 0.230 175.037 174.900 -0.155 0.000 1.258 191 G CA 0.766 45.596 45.100 -0.451 0.000 1.002 191 G HN 0.848 nan 8.290 nan 0.000 0.551 192 W N 1.634 122.995 121.300 0.102 0.000 2.905 192 W HA 0.546 5.205 4.660 -0.001 0.000 0.251 192 W C 1.939 178.632 176.519 0.291 0.000 1.305 192 W CA -0.264 57.171 57.345 0.150 0.000 1.465 192 W CB -0.028 29.524 29.460 0.154 0.000 1.122 192 W HN 0.723 nan 8.180 nan 0.000 0.659 193 A N 2.878 125.942 122.820 0.405 0.000 2.524 193 A HA 0.305 4.624 4.320 -0.001 0.000 0.250 193 A C 0.343 178.115 177.584 0.313 0.000 1.078 193 A CA 0.299 52.537 52.037 0.335 0.000 0.761 193 A CB -0.177 18.975 19.000 0.253 0.000 1.012 193 A HN 0.327 nan 8.150 nan 0.000 0.500 194 K N 1.840 122.440 120.400 0.333 0.000 2.555 194 K HA 0.831 5.150 4.320 -0.001 0.000 0.279 194 K C -1.398 175.307 176.600 0.175 0.000 0.986 194 K CA -0.703 55.769 56.287 0.307 0.000 0.880 194 K CB 1.869 34.654 32.500 0.476 0.000 1.474 194 K HN 0.618 nan 8.250 nan 0.000 0.433 195 I N 0.195 120.716 120.570 -0.081 0.000 2.785 195 I HA 0.366 4.536 4.170 -0.001 0.000 0.293 195 I C -2.065 173.674 176.117 -0.630 0.000 1.446 195 I CA -0.168 60.916 61.300 -0.361 0.000 1.028 195 I CB 2.417 40.265 38.000 -0.253 0.000 1.349 195 I HN 0.855 nan 8.210 nan 0.000 0.438 196 S N 7.165 122.352 115.700 -0.854 0.000 2.603 196 S HA 0.531 5.000 4.470 -0.001 0.000 0.274 196 S C -0.742 173.654 174.600 -0.340 0.000 1.168 196 S CA -0.346 57.475 58.200 -0.633 0.000 0.963 196 S CB 0.994 63.683 63.200 -0.852 0.000 1.078 196 S HN 1.005 nan 8.310 nan 0.000 0.477 200 L N 4.051 125.240 121.223 -0.056 0.000 2.257 200 L HA 0.739 5.078 4.340 -0.001 0.000 0.290 200 L C -0.329 176.585 176.870 0.074 0.000 1.044 200 L CA 0.020 54.879 54.840 0.032 0.000 0.810 200 L CB 0.778 42.907 42.059 0.118 0.000 1.193 200 L HN 0.689 nan 8.230 nan 0.000 0.425 201 S N 3.216 118.958 115.700 0.069 0.000 2.653 201 S HA 0.398 4.868 4.470 -0.001 0.000 0.272 201 S C -0.070 174.579 174.600 0.082 0.000 1.221 201 S CA -0.827 57.411 58.200 0.064 0.000 1.149 201 S CB -0.070 63.148 63.200 0.030 0.000 1.029 201 S HN 0.727 nan 8.310 nan 0.000 0.481 202 N N 2.027 120.787 118.700 0.100 0.000 2.650 202 N HA -0.218 4.522 4.740 -0.001 0.000 0.272 202 N C 1.015 176.615 175.510 0.150 0.000 1.058 202 N CA 0.645 53.757 53.050 0.102 0.000 0.765 202 N CB -0.970 37.550 38.487 0.055 0.000 0.902 202 N HN 1.304 nan 8.380 nan 0.000 0.551 203 G N -0.619 108.347 108.800 0.276 0.000 2.184 203 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.264 203 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.264 203 G C 0.098 175.136 174.900 0.231 0.000 0.975 203 G CA 0.819 46.169 45.100 0.416 0.000 0.642 203 G HN 0.438 nan 8.290 nan 0.000 0.536 204 K N 0.003 120.487 120.400 0.141 0.000 2.307 204 K HA 0.680 5.000 4.320 -0.001 0.000 0.263 204 K C -0.509 176.124 176.600 0.055 0.000 0.973 204 K CA -0.905 55.421 56.287 0.065 0.000 0.846 204 K CB 1.069 33.587 32.500 0.028 0.000 1.100 204 K HN 0.113 nan 8.250 nan 0.000 0.438 205 L N 4.620 125.870 121.223 0.045 0.000 2.270 205 L HA 0.400 4.740 4.340 -0.001 0.000 0.286 205 L C -0.414 176.419 176.870 -0.061 0.000 1.059 205 L CA -0.066 54.771 54.840 -0.005 0.000 0.839 205 L CB 0.395 42.466 42.059 0.019 0.000 1.221 205 L HN 0.562 nan 8.230 nan 0.000 0.431 206 R N 3.599 124.060 120.500 -0.066 0.000 2.308 206 R HA 0.487 4.827 4.340 -0.001 0.000 0.305 206 R C -1.010 175.225 176.300 -0.107 0.000 1.053 206 R CA -0.575 55.477 56.100 -0.080 0.000 0.957 206 R CB 0.965 31.232 30.300 -0.055 0.000 1.022 206 R HN 0.477 nan 8.270 nan 0.000 0.461 207 V N 5.072 124.908 119.914 -0.131 0.000 2.583 207 V HA 0.070 4.190 4.120 -0.001 0.000 0.287 207 V C 0.687 176.746 176.094 -0.058 0.000 1.051 207 V CA -0.360 61.855 62.300 -0.142 0.000 1.010 207 V CB 1.405 33.105 31.823 -0.205 0.000 0.988 207 V HN 0.834 nan 8.190 nan 0.000 0.478 208 N N 1.791 120.481 118.700 -0.015 0.000 2.463 208 N HA 0.054 4.793 4.740 -0.001 0.000 0.183 208 N C 0.548 176.077 175.510 0.031 0.000 1.064 208 N CA 0.340 53.390 53.050 0.001 0.000 0.879 208 N CB 0.447 38.931 38.487 -0.005 0.000 1.148 208 N HN 0.645 nan 8.380 nan 0.000 0.451 209 Q N 1.466 121.318 119.800 0.086 0.000 2.307 209 Q HA 0.176 4.516 4.340 -0.001 0.000 0.262 209 Q C -1.269 174.815 176.000 0.142 0.000 0.961 209 Q CA -0.568 55.296 55.803 0.102 0.000 0.882 209 Q CB 1.495 30.302 28.738 0.115 0.000 1.264 209 Q HN 0.067 nan 8.270 nan 0.000 0.446 210 D N 1.195 121.635 120.400 0.067 0.000 2.449 210 D HA 0.430 5.070 4.640 -0.001 0.000 0.236 210 D C 0.138 176.461 176.300 0.038 0.000 1.149 210 D CA 1.111 55.136 54.000 0.041 0.000 0.878 210 D CB 0.955 41.747 40.800 -0.013 0.000 1.198 210 D HN 0.747 nan 8.370 nan 0.000 0.446 211 G N 0.010 108.809 108.800 -0.002 0.000 2.313 211 G HA2 0.298 4.258 3.960 -0.001 0.000 0.296 211 G HA3 0.298 4.258 3.960 -0.001 0.000 0.296 211 G C -1.733 173.008 174.900 -0.265 0.000 1.356 211 G CA -0.989 44.020 45.100 -0.152 0.000 0.833 211 G HN 0.262 nan 8.290 nan 0.000 0.552 212 F N 0.902 120.750 119.950 -0.170 0.000 2.388 212 F HA 0.642 5.168 4.527 -0.001 0.000 0.358 212 F C -0.374 175.175 175.800 -0.419 0.000 1.122 212 F CA -0.405 57.383 58.000 -0.353 0.000 1.056 212 F CB 1.458 40.143 39.000 -0.525 0.000 1.155 212 F HN 0.316 nan 8.300 nan 0.000 0.461 213 Y N 1.968 122.131 120.300 -0.228 0.000 2.487 213 Y HA 0.333 4.883 4.550 -0.001 0.000 0.337 213 Y C -0.744 175.058 175.900 -0.163 0.000 1.076 213 Y CA -1.343 56.671 58.100 -0.144 0.000 1.115 213 Y CB 1.179 39.602 38.460 -0.062 0.000 1.235 213 Y HN 0.405 nan 8.280 nan 0.000 0.468 214 Y N 3.337 123.517 120.300 -0.199 0.000 2.341 214 Y HA 0.555 5.105 4.550 -0.001 0.000 0.340 214 Y C -1.146 174.719 175.900 -0.058 0.000 0.997 214 Y CA -0.895 57.085 58.100 -0.199 0.000 1.149 214 Y CB 0.291 38.354 38.460 -0.662 0.000 1.171 214 Y HN 0.469 nan 8.280 nan 0.000 0.494 215 L N 7.718 128.761 121.223 -0.300 0.000 2.334 215 L HA 0.540 4.879 4.340 -0.001 0.000 0.273 215 L C -1.156 175.638 176.870 -0.127 0.000 1.013 215 L CA -1.183 53.573 54.840 -0.140 0.000 0.816 215 L CB 1.551 43.582 42.059 -0.047 0.000 1.278 215 L HN 0.729 nan 8.230 nan 0.000 0.431 216 Y N 0.761 121.077 120.300 0.026 0.000 2.689 216 Y HA 0.888 5.437 4.550 -0.001 0.000 0.333 216 Y C -1.225 174.788 175.900 0.189 0.000 1.208 216 Y CA -1.237 56.925 58.100 0.104 0.000 1.055 216 Y CB 1.586 40.194 38.460 0.247 0.000 1.304 216 Y HN 0.628 nan 8.280 nan 0.000 0.455 217 A N 1.789 124.818 122.820 0.348 0.000 2.604 217 A HA 0.683 5.002 4.320 -0.001 0.000 0.295 217 A C -2.188 175.406 177.584 0.017 0.000 1.067 217 A CA -0.726 51.412 52.037 0.169 0.000 0.683 217 A CB 1.904 20.908 19.000 0.007 0.000 1.281 217 A HN 0.907 nan 8.150 nan 0.000 0.407 218 N N 0.479 118.996 118.700 -0.305 0.000 2.310 218 N HA 0.689 5.428 4.740 -0.001 0.000 0.292 218 N C -1.578 173.745 175.510 -0.312 0.000 1.049 218 N CA -0.400 52.417 53.050 -0.389 0.000 0.849 218 N CB 1.216 39.246 38.487 -0.760 0.000 1.532 218 N HN 0.452 nan 8.380 nan 0.000 0.479 219 I N 2.857 123.303 120.570 -0.207 0.000 2.468 219 I HA 0.340 4.510 4.170 -0.001 0.000 0.285 219 I C -0.591 175.326 176.117 -0.334 0.000 1.039 219 I CA -0.658 60.488 61.300 -0.255 0.000 1.074 219 I CB 0.805 38.663 38.000 -0.238 0.000 1.228 219 I HN 0.541 nan 8.210 nan 0.000 0.436 220 C N 6.294 125.390 119.300 -0.339 0.000 2.355 220 C HA 0.687 5.147 4.460 -0.001 0.000 0.332 220 C C -0.071 174.635 174.990 -0.475 0.000 1.255 220 C CA -0.513 58.289 59.018 -0.361 0.000 1.792 220 C CB 0.546 28.224 27.740 -0.104 0.000 2.300 220 C HN 0.508 nan 8.230 nan 0.000 0.515 221 F N 2.974 122.776 119.950 -0.247 0.000 2.532 221 F HA 0.757 5.284 4.527 -0.000 0.000 0.321 221 F C 0.449 176.279 175.800 0.050 0.000 1.089 221 F CA -0.579 57.412 58.000 -0.015 0.000 0.926 221 F CB 1.292 40.313 39.000 0.036 0.000 1.168 221 F HN 0.567 nan 8.300 nan 0.000 0.459 222 R N 1.824 122.592 120.500 0.446 0.000 2.764 222 R HA 0.627 4.967 4.340 -0.001 0.000 0.270 222 R C -2.362 174.185 176.300 0.411 0.000 1.014 222 R CA -0.815 55.516 56.100 0.385 0.000 0.904 222 R CB 2.197 32.832 30.300 0.559 0.000 1.236 222 R HN 0.848 nan 8.270 nan 0.000 0.466 223 H N 0.515 119.553 119.070 -0.052 0.000 3.099 223 H HA 0.344 4.900 4.556 -0.001 0.000 0.342 223 H C -2.015 173.371 175.328 0.096 0.000 1.054 223 H CA -0.374 55.726 56.048 0.086 0.000 1.328 223 H CB 1.285 31.140 29.762 0.154 0.000 1.876 223 H HN 0.815 nan 8.280 nan 0.000 0.495 224 H N 3.467 122.262 119.070 -0.457 0.000 2.466 224 H HA 0.184 4.739 4.556 -0.001 0.000 0.338 224 H C 1.253 176.327 175.328 -0.422 0.000 1.091 224 H CA -0.092 55.855 56.048 -0.169 0.000 1.207 224 H CB 1.394 31.195 29.762 0.064 0.000 1.466 224 H HN 0.856 nan 8.280 nan 0.000 0.493 225 E N 2.375 122.466 120.200 -0.180 0.000 2.147 225 E HA -0.273 4.076 4.350 -0.001 0.000 0.199 225 E C 0.959 177.657 176.600 0.164 0.000 1.005 225 E CA 1.994 58.427 56.400 0.055 0.000 0.810 225 E CB -0.181 29.534 29.700 0.026 0.000 0.736 225 E HN 0.656 nan 8.360 nan 0.000 0.460 226 T N 0.633 115.395 114.554 0.347 0.000 2.803 226 T HA -0.142 4.208 4.350 -0.001 0.000 0.269 226 T C 1.864 176.617 174.700 0.088 0.000 1.052 226 T CA 1.724 63.936 62.100 0.186 0.000 1.136 226 T CB -0.340 68.565 68.868 0.061 0.000 0.864 226 T HN 0.455 nan 8.240 nan 0.000 0.467 227 S N -0.283 115.465 115.700 0.080 0.000 2.603 227 S HA 0.428 4.897 4.470 -0.001 0.000 0.220 227 S C 1.011 175.691 174.600 0.132 0.000 0.967 227 S CA 0.551 58.797 58.200 0.077 0.000 0.920 227 S CB -0.191 63.050 63.200 0.068 0.000 0.773 227 S HN 0.788 nan 8.310 nan 0.000 0.529 228 G N 0.657 109.552 108.800 0.159 0.000 2.331 228 G HA2 0.166 4.125 3.960 -0.001 0.000 0.479 228 G HA3 0.166 4.125 3.960 -0.001 0.000 0.479 228 G C -0.381 174.663 174.900 0.239 0.000 1.262 228 G CA -0.390 44.813 45.100 0.171 0.000 1.029 228 G HN 1.235 nan 8.290 nan 0.000 0.487 229 S N -1.558 114.244 115.700 0.171 0.000 2.719 229 S HA 0.914 5.384 4.470 -0.001 0.000 0.285 229 S C 0.197 174.859 174.600 0.103 0.000 1.137 229 S CA 0.275 58.562 58.200 0.144 0.000 1.012 229 S CB 1.525 64.780 63.200 0.091 0.000 1.134 229 S HN 2.319 nan 8.310 nan 0.000 0.544 230 V N -3.098 116.835 119.914 0.031 0.000 3.087 230 V HA 0.508 4.628 4.120 -0.001 0.000 0.306 230 V C -2.343 173.745 176.094 -0.011 0.000 1.187 230 V CA -1.777 60.514 62.300 -0.014 0.000 0.999 230 V CB 0.277 32.034 31.823 -0.109 0.000 1.049 230 V HN 0.684 nan 8.190 nan 0.000 0.431 231 P HA -0.029 nan 4.420 nan 0.000 0.217 231 P C 0.427 177.718 177.300 -0.016 0.000 1.151 231 P CA 2.008 65.103 63.100 -0.009 0.000 0.849 231 P CB -0.052 31.641 31.700 -0.012 0.000 0.787 232 T N -4.459 110.076 114.554 -0.032 0.000 2.853 232 T HA 0.222 4.572 4.350 -0.001 0.000 0.311 232 T C 0.007 174.687 174.700 -0.032 0.000 1.307 232 T CA -0.805 61.281 62.100 -0.024 0.000 1.019 232 T CB 1.655 70.510 68.868 -0.022 0.000 1.264 232 T HN -0.266 nan 8.240 nan 0.000 0.497 233 D N -0.163 120.239 120.400 0.002 0.000 2.097 233 D HA -0.050 4.589 4.640 -0.001 0.000 0.195 233 D C 0.039 176.323 176.300 -0.026 0.000 0.989 233 D CA 1.624 55.630 54.000 0.011 0.000 0.827 233 D CB -0.016 40.820 40.800 0.060 0.000 0.966 233 D HN 0.533 nan 8.370 nan 0.000 0.456 234 Y N 0.806 121.027 120.300 -0.133 0.000 2.404 234 Y HA 0.292 4.841 4.550 -0.001 0.000 0.344 234 Y C 0.006 175.754 175.900 -0.253 0.000 0.970 234 Y CA -0.434 57.552 58.100 -0.191 0.000 1.180 234 Y CB 0.333 38.704 38.460 -0.148 0.000 1.138 234 Y HN -0.226 nan 8.280 nan 0.000 0.510 235 L N 4.529 125.489 121.223 -0.439 0.000 2.344 235 L HA 0.476 4.815 4.340 -0.001 0.000 0.272 235 L C -0.354 176.241 176.870 -0.457 0.000 1.035 235 L CA -0.864 53.692 54.840 -0.473 0.000 0.807 235 L CB 1.399 43.008 42.059 -0.751 0.000 1.237 235 L HN 0.398 nan 8.230 nan 0.000 0.442 236 Q N 2.978 122.563 119.800 -0.360 0.000 2.456 236 Q HA 0.498 4.837 4.340 -0.001 0.000 0.252 236 Q C -0.975 174.776 176.000 -0.414 0.000 1.042 236 Q CA -0.304 55.317 55.803 -0.304 0.000 0.766 236 Q CB 1.533 30.172 28.738 -0.166 0.000 1.196 236 Q HN 0.520 nan 8.270 nan 0.000 0.504 240 Y N 4.451 124.743 120.300 -0.014 0.000 2.406 240 Y HA 0.732 5.281 4.550 -0.001 0.000 0.340 240 Y C -0.092 175.744 175.900 -0.106 0.000 0.975 240 Y CA -1.041 57.031 58.100 -0.046 0.000 1.056 240 Y CB 2.354 40.790 38.460 -0.039 0.000 1.210 240 Y HN 0.432 nan 8.280 nan 0.000 0.448 241 V N 4.750 124.662 119.914 -0.002 0.000 2.347 241 V HA 0.456 4.576 4.120 -0.001 0.000 0.280 241 V C -0.369 175.643 176.094 -0.137 0.000 1.021 241 V CA -0.762 61.452 62.300 -0.144 0.000 0.847 241 V CB 1.117 32.825 31.823 -0.191 0.000 0.990 241 V HN 0.573 nan 8.190 nan 0.000 0.444 242 V N 4.966 124.790 119.914 -0.151 0.000 2.513 242 V HA 0.491 4.611 4.120 -0.001 0.000 0.299 242 V C -0.003 175.996 176.094 -0.158 0.000 1.035 242 V CA -0.898 61.323 62.300 -0.132 0.000 0.889 242 V CB 1.943 33.703 31.823 -0.106 0.000 0.988 242 V HN 0.845 nan 8.190 nan 0.000 0.440 243 K N 2.775 123.094 120.400 -0.134 0.000 2.206 243 K HA 0.685 5.004 4.320 -0.001 0.000 0.264 243 K C -0.461 176.083 176.600 -0.094 0.000 0.967 243 K CA -0.320 55.893 56.287 -0.123 0.000 0.844 243 K CB 1.498 33.930 32.500 -0.113 0.000 1.099 243 K HN 0.926 nan 8.250 nan 0.000 0.441 244 T N -0.347 114.150 114.554 -0.095 0.000 2.876 244 T HA 0.414 4.764 4.350 -0.001 0.000 0.289 244 T C -0.624 174.036 174.700 -0.067 0.000 1.014 244 T CA -0.947 61.098 62.100 -0.091 0.000 0.986 244 T CB 1.580 70.392 68.868 -0.092 0.000 1.021 244 T HN 0.333 nan 8.240 nan 0.000 0.458 245 S N 2.357 118.024 115.700 -0.055 0.000 2.422 245 S HA 0.379 4.848 4.470 -0.001 0.000 0.298 245 S C 1.318 175.896 174.600 -0.038 0.000 1.118 245 S CA -0.895 57.282 58.200 -0.038 0.000 1.083 245 S CB 0.494 63.683 63.200 -0.018 0.000 0.971 245 S HN 0.696 nan 8.310 nan 0.000 0.478 246 I N 2.056 122.604 120.570 -0.037 0.000 2.454 246 I HA -0.225 3.944 4.170 -0.001 0.000 0.254 246 I C 1.988 178.090 176.117 -0.025 0.000 1.156 246 I CA 1.061 62.342 61.300 -0.032 0.000 1.433 246 I CB -0.015 37.967 38.000 -0.030 0.000 1.082 246 I HN 0.565 nan 8.210 nan 0.000 0.432 247 K N 0.962 121.348 120.400 -0.022 0.000 2.019 247 K HA 0.135 4.454 4.320 -0.001 0.000 0.209 247 K C 0.994 177.585 176.600 -0.015 0.000 1.032 247 K CA 1.061 57.338 56.287 -0.016 0.000 0.947 247 K CB -0.318 32.174 32.500 -0.013 0.000 0.757 247 K HN 0.195 nan 8.250 nan 0.000 0.444 248 I N 3.971 124.534 120.570 -0.012 0.000 2.317 248 I HA 0.131 4.301 4.170 -0.001 0.000 0.286 248 I C -2.042 174.063 176.117 -0.020 0.000 1.119 248 I CA -1.967 59.328 61.300 -0.008 0.000 1.228 248 I CB 0.969 38.974 38.000 0.007 0.000 1.476 248 I HN -0.097 nan 8.210 nan 0.000 0.514 249 P HA -0.140 nan 4.420 nan 0.000 0.279 249 P C 0.148 177.394 177.300 -0.089 0.000 1.334 249 P CA 0.567 63.633 63.100 -0.057 0.000 0.744 249 P CB -0.654 31.017 31.700 -0.049 0.000 1.173 250 S N -1.270 114.379 115.700 -0.085 0.000 2.562 250 S HA 0.340 4.810 4.470 -0.001 0.000 0.281 250 S C 0.346 174.741 174.600 -0.341 0.000 1.333 250 S CA -0.575 57.522 58.200 -0.171 0.000 1.052 250 S CB 0.601 63.801 63.200 -0.001 0.000 0.884 250 S HN 0.181 nan 8.310 nan 0.000 0.506 251 S N 2.209 117.568 115.700 -0.569 0.000 2.605 251 S HA 0.548 5.018 4.470 -0.001 0.000 0.308 251 S C -1.079 173.104 174.600 -0.696 0.000 1.113 251 S CA -0.869 57.037 58.200 -0.491 0.000 1.049 251 S CB 0.574 63.617 63.200 -0.262 0.000 1.001 251 S HN 0.863 nan 8.310 nan 0.000 0.480 252 H N 2.015 121.044 119.070 -0.068 0.000 2.895 252 H HA 0.423 4.979 4.556 -0.001 0.000 0.373 252 H C -0.932 174.350 175.328 -0.076 0.000 1.174 252 H CA -1.029 54.981 56.048 -0.062 0.000 1.144 252 H CB 1.071 30.807 29.762 -0.042 0.000 1.793 252 H HN 0.575 nan 8.280 nan 0.000 0.551 253 N N 1.860 120.605 118.700 0.076 0.000 2.468 253 N HA 0.095 4.834 4.740 -0.001 0.000 0.265 253 N C 0.385 175.891 175.510 -0.007 0.000 1.199 253 N CA 0.019 53.087 53.050 0.031 0.000 0.928 253 N CB 0.873 39.410 38.487 0.084 0.000 1.059 253 N HN 0.365 nan 8.380 nan 0.000 0.467 257 G N 0.688 109.398 108.800 -0.150 0.000 2.677 257 G HA2 0.830 4.790 3.960 -0.001 0.000 0.291 257 G HA3 0.830 4.790 3.960 -0.001 0.000 0.291 257 G C -0.610 174.239 174.900 -0.086 0.000 1.435 257 G CA -0.192 44.867 45.100 -0.068 0.000 0.826 257 G HN 1.048 nan 8.290 nan 0.000 0.491 258 G N -1.360 107.449 108.800 0.015 0.000 2.339 258 G HA2 0.602 4.561 3.960 -0.001 0.000 0.275 258 G HA3 0.602 4.561 3.960 -0.001 0.000 0.275 258 G C -0.900 174.039 174.900 0.065 0.000 1.323 258 G CA 0.811 45.949 45.100 0.062 0.000 0.927 258 G HN 2.051 nan 8.290 nan 0.000 0.486 259 S N -1.448 114.196 115.700 -0.094 0.000 2.580 259 S HA 0.678 5.147 4.470 -0.001 0.000 0.281 259 S C -0.376 173.991 174.600 -0.388 0.000 1.129 259 S CA 0.642 58.688 58.200 -0.256 0.000 0.862 259 S CB 1.012 63.920 63.200 -0.486 0.000 1.090 259 S HN 1.992 nan 8.310 nan 0.000 0.451 260 T N 2.303 116.681 114.554 -0.292 0.000 2.889 260 T HA 0.683 5.033 4.350 -0.001 0.000 0.291 260 T C -0.813 173.547 174.700 -0.566 0.000 0.995 260 T CA -0.720 61.202 62.100 -0.296 0.000 1.092 260 T CB 0.847 69.760 68.868 0.076 0.000 0.954 260 T HN 0.487 nan 8.240 nan 0.000 0.506 261 K N 2.351 122.185 120.400 -0.944 0.000 2.464 261 K HA 0.376 4.695 4.320 -0.001 0.000 0.253 261 K C -1.089 174.657 176.600 -1.424 0.000 0.933 261 K CA -0.866 54.778 56.287 -1.071 0.000 0.801 261 K CB 2.224 33.996 32.500 -1.213 0.000 1.271 261 K HN 0.648 nan 8.250 nan 0.000 0.430 262 N N 2.221 120.361 118.700 -0.934 0.000 2.546 262 N HA 0.125 4.865 4.740 -0.001 0.000 0.238 262 N C -0.703 174.724 175.510 -0.139 0.000 0.984 262 N CA -0.373 52.348 53.050 -0.548 0.000 0.935 262 N CB 0.337 38.762 38.487 -0.104 0.000 1.122 262 N HN 0.509 nan 8.380 nan 0.000 0.510 263 W N 2.231 123.217 121.300 -0.522 0.000 3.269 263 W HA 0.343 5.002 4.660 -0.001 0.000 0.413 263 W C 0.710 176.937 176.519 -0.487 0.000 1.057 263 W CA -0.904 55.937 57.345 -0.839 0.000 1.953 263 W CB -1.006 27.948 29.460 -0.842 0.000 1.053 263 W HN 0.319 nan 8.180 nan 0.000 0.753 264 S N 0.233 115.920 115.700 -0.022 0.000 2.550 264 S HA 0.243 4.713 4.470 -0.001 0.000 0.285 264 S C 1.190 175.853 174.600 0.104 0.000 1.326 264 S CA 0.486 58.717 58.200 0.051 0.000 1.037 264 S CB 0.332 63.573 63.200 0.069 0.000 0.838 264 S HN 0.353 nan 8.310 nan 0.000 0.519 265 G N 1.444 110.301 108.800 0.097 0.000 2.460 265 G HA2 0.085 4.045 3.960 -0.001 0.000 0.230 265 G HA3 0.085 4.045 3.960 -0.001 0.000 0.230 265 G C 0.248 175.204 174.900 0.093 0.000 1.248 265 G CA 0.117 45.278 45.100 0.101 0.000 0.863 265 G HN 0.976 nan 8.290 nan 0.000 0.549 266 N N -1.534 117.213 118.700 0.079 0.000 3.006 266 N HA -0.171 4.568 4.740 -0.001 0.000 0.246 266 N C -0.670 174.856 175.510 0.028 0.000 1.128 266 N CA 1.088 54.166 53.050 0.047 0.000 0.697 266 N CB -1.140 37.372 38.487 0.041 0.000 1.057 266 N HN 0.766 nan 8.380 nan 0.000 0.557 267 S N -1.066 114.643 115.700 0.016 0.000 2.614 267 S HA 0.307 4.777 4.470 -0.001 0.000 0.275 267 S C 0.681 175.167 174.600 -0.190 0.000 1.161 267 S CA -0.969 57.162 58.200 -0.116 0.000 0.969 267 S CB 1.965 65.052 63.200 -0.189 0.000 1.059 267 S HN 0.216 nan 8.310 nan 0.000 0.482 268 E N 0.803 120.871 120.200 -0.220 0.000 2.106 268 E HA 0.057 4.406 4.350 -0.001 0.000 0.192 268 E C -0.247 176.077 176.600 -0.460 0.000 0.984 268 E CA 1.130 57.359 56.400 -0.285 0.000 0.806 268 E CB 0.244 29.807 29.700 -0.229 0.000 0.750 268 E HN 0.560 nan 8.360 nan 0.000 0.458 269 F N -0.157 119.408 119.950 -0.641 0.000 2.599 269 F HA 0.374 4.900 4.527 -0.001 0.000 0.311 269 F C -1.077 174.243 175.800 -0.800 0.000 1.076 269 F CA -0.878 56.758 58.000 -0.606 0.000 0.937 269 F CB 1.722 40.483 39.000 -0.398 0.000 1.282 269 F HN -0.182 nan 8.300 nan 0.000 0.460 270 H N 4.613 122.866 119.070 -1.363 0.000 2.894 270 H HA 0.477 5.032 4.556 -0.001 0.000 0.367 270 H C -1.811 172.628 175.328 -1.481 0.000 1.144 270 H CA -0.531 54.602 56.048 -1.525 0.000 1.180 270 H CB 2.424 30.692 29.762 -2.491 0.000 1.758 270 H HN 0.696 nan 8.280 nan 0.000 0.541 271 F N 2.809 122.366 119.950 -0.656 0.000 2.631 271 F HA 0.489 5.016 4.527 -0.001 0.000 0.308 271 F C -2.081 173.975 175.800 0.427 0.000 1.097 271 F CA -0.647 57.300 58.000 -0.088 0.000 0.952 271 F CB 2.098 41.055 39.000 -0.072 0.000 1.307 271 F HN 0.495 nan 8.300 nan 0.000 0.450 272 Y N 3.344 123.417 120.300 -0.379 0.000 2.337 272 Y HA 0.470 5.020 4.550 -0.000 0.000 0.318 272 Y C -1.690 174.058 175.900 -0.253 0.000 1.258 272 Y CA -0.576 57.469 58.100 -0.091 0.000 1.132 272 Y CB 1.124 39.671 38.460 0.145 0.000 1.307 272 Y HN 0.760 nan 8.280 nan 0.000 0.428 273 S N 6.133 121.387 115.700 -0.743 0.000 2.578 273 S HA 0.920 5.389 4.470 -0.001 0.000 0.301 273 S C -1.092 173.053 174.600 -0.759 0.000 1.091 273 S CA -0.642 57.210 58.200 -0.580 0.000 1.032 273 S CB 1.796 64.890 63.200 -0.176 0.000 1.064 273 S HN 0.614 nan 8.310 nan 0.000 0.508 274 I N 2.037 122.376 120.570 -0.385 0.000 2.608 274 I HA 0.508 4.677 4.170 -0.001 0.000 0.295 274 I C -0.471 175.585 176.117 -0.102 0.000 1.049 274 I CA -0.726 60.441 61.300 -0.223 0.000 1.063 274 I CB 2.161 40.123 38.000 -0.063 0.000 1.248 274 I HN 0.709 nan 8.210 nan 0.000 0.424 275 N N 4.451 123.130 118.700 -0.034 0.000 2.235 275 N HA 0.713 5.452 4.740 -0.001 0.000 0.293 275 N C -1.634 173.912 175.510 0.060 0.000 1.083 275 N CA -0.288 52.775 53.050 0.022 0.000 0.801 275 N CB 2.924 41.445 38.487 0.057 0.000 1.559 275 N HN 0.432 nan 8.380 nan 0.000 0.472 276 V N -0.940 119.030 119.914 0.094 0.000 3.007 276 V HA 1.010 5.129 4.120 -0.001 0.000 0.311 276 V C 0.089 176.281 176.094 0.162 0.000 1.120 276 V CA -0.812 61.552 62.300 0.106 0.000 0.980 276 V CB 1.420 33.281 31.823 0.064 0.000 1.033 276 V HN 0.760 nan 8.190 nan 0.000 0.429 277 G N -0.523 108.370 108.800 0.156 0.000 2.720 277 G HA2 0.901 4.861 3.960 -0.001 0.000 0.295 277 G HA3 0.901 4.861 3.960 -0.001 0.000 0.295 277 G C -0.607 174.316 174.900 0.039 0.000 1.437 277 G CA -0.095 45.066 45.100 0.100 0.000 0.886 277 G HN 1.730 nan 8.290 nan 0.000 0.509 278 G N -1.061 107.568 108.800 -0.285 0.000 2.489 278 G HA2 0.560 4.519 3.960 -0.001 0.000 0.291 278 G HA3 0.560 4.519 3.960 -0.001 0.000 0.291 278 G C -2.039 172.735 174.900 -0.211 0.000 1.487 278 G CA -0.752 44.294 45.100 -0.089 0.000 0.795 278 G HN 1.034 nan 8.290 nan 0.000 0.513 279 F N 1.067 120.755 119.950 -0.438 0.000 2.411 279 F HA 0.828 5.354 4.527 -0.001 0.000 0.352 279 F C -1.210 174.258 175.800 -0.554 0.000 1.123 279 F CA -1.041 56.833 58.000 -0.210 0.000 1.044 279 F CB 0.826 39.796 39.000 -0.050 0.000 1.135 279 F HN 0.284 nan 8.300 nan 0.000 0.461 280 F N 4.198 124.111 119.950 -0.062 0.000 2.576 280 F HA 0.398 4.925 4.527 -0.001 0.000 0.313 280 F C -0.439 175.347 175.800 -0.025 0.000 1.078 280 F CA -1.179 56.827 58.000 0.010 0.000 0.921 280 F CB 1.877 40.874 39.000 -0.006 0.000 1.232 280 F HN 0.248 nan 8.300 nan 0.000 0.459 281 K N 3.307 123.837 120.400 0.218 0.000 2.285 281 K HA 0.596 4.916 4.320 -0.001 0.000 0.286 281 K C -1.449 175.114 176.600 -0.062 0.000 1.072 281 K CA -0.128 56.086 56.287 -0.121 0.000 0.913 281 K CB 0.382 32.785 32.500 -0.162 0.000 1.067 281 K HN 0.617 nan 8.250 nan 0.000 0.479 282 L N 4.108 125.287 121.223 -0.074 0.000 2.362 282 L HA 0.553 4.893 4.340 -0.001 0.000 0.271 282 L C -0.246 176.592 176.870 -0.054 0.000 1.002 282 L CA -1.163 53.641 54.840 -0.059 0.000 0.818 282 L CB 2.072 44.043 42.059 -0.146 0.000 1.298 282 L HN 0.522 nan 8.230 nan 0.000 0.420 283 R N 1.142 121.605 120.500 -0.062 0.000 2.532 283 R HA 0.645 4.985 4.340 -0.001 0.000 0.295 283 R C -0.322 175.953 176.300 -0.041 0.000 0.968 283 R CA -0.416 55.657 56.100 -0.044 0.000 0.916 283 R CB 1.904 32.178 30.300 -0.042 0.000 1.124 283 R HN 0.748 nan 8.270 nan 0.000 0.463 284 A N 1.479 124.286 122.820 -0.020 0.000 2.565 284 A HA 0.376 4.695 4.320 -0.001 0.000 0.237 284 A C 1.265 178.829 177.584 -0.033 0.000 1.053 284 A CA 1.170 53.194 52.037 -0.022 0.000 0.755 284 A CB -0.482 18.514 19.000 -0.007 0.000 0.980 284 A HN 0.949 nan 8.150 nan 0.000 0.506 285 G N 1.355 110.129 108.800 -0.042 0.000 2.279 285 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.223 285 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.223 285 G C 0.156 175.025 174.900 -0.052 0.000 1.015 285 G CA 0.310 45.386 45.100 -0.040 0.000 0.621 285 G HN 0.859 nan 8.290 nan 0.000 0.506 286 E N 1.511 121.671 120.200 -0.066 0.000 2.366 286 E HA 0.465 4.814 4.350 -0.001 0.000 0.266 286 E C -0.107 176.435 176.600 -0.097 0.000 1.051 286 E CA 0.113 56.467 56.400 -0.078 0.000 0.884 286 E CB 0.519 30.167 29.700 -0.087 0.000 1.006 286 E HN 0.610 nan 8.360 nan 0.000 0.417 287 E N 2.419 122.564 120.200 -0.092 0.000 2.222 287 E HA 0.411 4.760 4.350 -0.001 0.000 0.267 287 E C -0.650 175.885 176.600 -0.109 0.000 0.884 287 E CA -0.824 55.522 56.400 -0.091 0.000 0.764 287 E CB 1.737 31.399 29.700 -0.064 0.000 1.169 287 E HN 0.239 nan 8.360 nan 0.000 0.413 288 I N 2.212 122.718 120.570 -0.107 0.000 2.354 288 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 288 I C 0.234 176.268 176.117 -0.138 0.000 0.989 288 I CA -0.545 60.674 61.300 -0.134 0.000 1.188 288 I CB 0.908 38.834 38.000 -0.122 0.000 1.342 288 I HN 0.579 nan 8.210 nan 0.000 0.457 289 S N 6.795 122.371 115.700 -0.207 0.000 2.632 289 S HA 0.770 5.240 4.470 -0.001 0.000 0.289 289 S C -0.879 173.515 174.600 -0.342 0.000 1.115 289 S CA -0.838 57.215 58.200 -0.245 0.000 0.889 289 S CB 2.662 65.800 63.200 -0.103 0.000 1.116 289 S HN 0.298 nan 8.310 nan 0.000 0.486 290 I N 1.795 122.162 120.570 -0.338 0.000 2.362 290 I HA 0.407 4.577 4.170 -0.001 0.000 0.289 290 I C -0.154 175.962 176.117 -0.002 0.000 0.994 290 I CA -0.360 60.799 61.300 -0.235 0.000 1.158 290 I CB 1.237 39.052 38.000 -0.308 0.000 1.315 290 I HN 0.787 nan 8.210 nan 0.000 0.451 291 Q N 5.223 125.062 119.800 0.064 0.000 2.309 291 Q HA 0.775 5.114 4.340 -0.001 0.000 0.264 291 Q C -0.638 175.514 176.000 0.252 0.000 1.008 291 Q CA -0.807 55.083 55.803 0.145 0.000 0.853 291 Q CB 3.317 32.125 28.738 0.118 0.000 1.314 291 Q HN 0.565 nan 8.270 nan 0.000 0.448 292 V N -1.814 118.234 119.914 0.223 0.000 3.130 292 V HA 0.787 4.907 4.120 -0.001 0.000 0.310 292 V C -0.270 175.965 176.094 0.235 0.000 1.158 292 V CA -0.948 61.504 62.300 0.254 0.000 1.029 292 V CB 1.740 33.722 31.823 0.264 0.000 1.057 292 V HN 0.891 nan 8.190 nan 0.000 0.436 293 S N 0.298 116.116 115.700 0.196 0.000 2.730 293 S HA 0.491 4.961 4.470 -0.001 0.000 0.284 293 S C 0.171 174.831 174.600 0.100 0.000 1.153 293 S CA 0.049 58.304 58.200 0.091 0.000 0.995 293 S CB 0.279 63.459 63.200 -0.033 0.000 1.058 293 S HN 1.346 nan 8.310 nan 0.000 0.552 294 N N 1.232 119.952 118.700 0.034 0.000 2.700 294 N HA -0.109 4.631 4.740 -0.001 0.000 0.265 294 N C -2.081 173.553 175.510 0.207 0.000 0.975 294 N CA 0.731 53.814 53.050 0.054 0.000 0.800 294 N CB -0.783 37.649 38.487 -0.093 0.000 0.908 294 N HN 0.584 nan 8.380 nan 0.000 0.551 295 P HA -0.132 nan 4.420 nan 0.000 0.230 295 P C 0.895 178.264 177.300 0.115 0.000 1.158 295 P CA 1.125 64.315 63.100 0.151 0.000 0.769 295 P CB 0.138 31.883 31.700 0.075 0.000 0.807 296 S N -0.996 114.776 115.700 0.120 0.000 2.561 296 S HA 0.050 4.520 4.470 -0.001 0.000 0.225 296 S C 1.607 176.309 174.600 0.170 0.000 0.977 296 S CA 0.202 58.469 58.200 0.112 0.000 0.926 296 S CB -1.147 62.111 63.200 0.097 0.000 0.769 296 S HN 0.132 nan 8.310 nan 0.000 0.533 297 L N 0.730 122.098 121.223 0.241 0.000 2.607 297 L HA 0.409 4.749 4.340 -0.001 0.000 0.228 297 L C 0.224 177.276 176.870 0.304 0.000 1.123 297 L CA -0.241 54.800 54.840 0.336 0.000 0.890 297 L CB -0.226 42.076 42.059 0.405 0.000 1.103 297 L HN 0.226 nan 8.230 nan 0.000 0.468 298 L N 0.637 121.943 121.223 0.138 0.000 2.485 298 L HA -0.000 4.339 4.340 -0.001 0.000 0.275 298 L C 0.567 177.447 176.870 0.016 0.000 1.207 298 L CA 0.241 55.033 54.840 -0.079 0.000 0.855 298 L CB 0.237 42.197 42.059 -0.166 0.000 1.114 298 L HN 0.032 nan 8.230 nan 0.000 0.485 299 D N 4.538 124.935 120.400 -0.005 0.000 2.295 299 D HA 0.121 4.761 4.640 -0.001 0.000 0.248 299 D C -1.621 174.726 176.300 0.078 0.000 1.154 299 D CA -1.685 52.385 54.000 0.117 0.000 0.857 299 D CB 1.782 42.707 40.800 0.208 0.000 1.117 299 D HN 0.260 nan 8.370 nan 0.000 0.468 300 P HA 0.004 nan 4.420 nan 0.000 0.231 300 P C -0.163 177.213 177.300 0.126 0.000 1.168 300 P CA 0.045 63.192 63.100 0.078 0.000 0.779 300 P CB 0.457 32.197 31.700 0.067 0.000 0.844 301 D N 0.783 121.275 120.400 0.154 0.000 2.419 301 D HA -0.063 4.576 4.640 -0.001 0.000 0.236 301 D C 1.655 178.097 176.300 0.237 0.000 1.165 301 D CA 0.340 54.446 54.000 0.176 0.000 0.882 301 D CB 0.474 41.387 40.800 0.188 0.000 1.201 301 D HN 0.289 nan 8.370 nan 0.000 0.443 302 Q N 0.780 120.722 119.800 0.236 0.000 2.297 302 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 302 Q C 0.503 176.797 176.000 0.489 0.000 0.962 302 Q CA 0.938 56.937 55.803 0.326 0.000 0.879 302 Q CB 0.047 28.893 28.738 0.181 0.000 0.947 302 Q HN 0.448 nan 8.270 nan 0.000 0.462 303 D N 0.450 121.118 120.400 0.446 0.000 2.348 303 D HA 0.032 4.672 4.640 -0.001 0.000 0.211 303 D C 1.404 178.019 176.300 0.524 0.000 0.998 303 D CA 0.808 55.098 54.000 0.485 0.000 0.873 303 D CB 0.223 41.252 40.800 0.381 0.000 0.925 303 D HN 0.368 nan 8.370 nan 0.000 0.524 304 A N 0.428 123.516 122.820 0.448 0.000 1.887 304 A HA 0.164 4.484 4.320 -0.001 0.000 0.210 304 A C 1.126 178.853 177.584 0.239 0.000 1.221 304 A CA 0.553 52.797 52.037 0.344 0.000 0.635 304 A CB 0.002 19.171 19.000 0.282 0.000 0.881 304 A HN 0.165 nan 8.150 nan 0.000 0.456 305 T N 0.551 115.274 114.554 0.281 0.000 2.833 305 T HA 0.593 4.942 4.350 -0.001 0.000 0.297 305 T C -1.075 173.902 174.700 0.461 0.000 1.015 305 T CA -0.229 61.984 62.100 0.188 0.000 0.963 305 T CB 0.524 69.447 68.868 0.090 0.000 0.955 305 T HN 0.495 nan 8.240 nan 0.000 0.449 306 Y N 1.429 121.975 120.300 0.411 0.000 2.750 306 Y HA 0.833 5.383 4.550 -0.001 0.000 0.335 306 Y C -1.785 174.281 175.900 0.276 0.000 1.252 306 Y CA -2.639 55.682 58.100 0.368 0.000 1.064 306 Y CB 1.032 39.619 38.460 0.212 0.000 1.321 306 Y HN 0.601 nan 8.280 nan 0.000 0.451 307 F N -0.562 119.400 119.950 0.020 0.000 2.719 307 F HA 0.975 5.501 4.527 -0.001 0.000 0.309 307 F C -0.699 174.860 175.800 -0.401 0.000 1.138 307 F CA -0.578 57.287 58.000 -0.226 0.000 0.943 307 F CB 1.657 40.377 39.000 -0.466 0.000 1.304 307 F HN 1.115 nan 8.300 nan 0.000 0.445 308 G N 0.414 108.718 108.800 -0.827 0.000 2.548 308 G HA2 0.912 4.872 3.960 -0.001 0.000 0.301 308 G HA3 0.912 4.872 3.960 -0.001 0.000 0.301 308 G C -2.283 172.258 174.900 -0.598 0.000 1.349 308 G CA -0.443 44.176 45.100 -0.801 0.000 0.792 308 G HN 1.807 nan 8.290 nan 0.000 0.481 309 A N -1.125 121.663 122.820 -0.053 0.000 2.608 309 A HA 0.924 5.243 4.320 -0.001 0.000 0.292 309 A C -1.654 176.268 177.584 0.564 0.000 1.066 309 A CA -0.417 51.725 52.037 0.174 0.000 0.676 309 A CB 1.236 20.255 19.000 0.032 0.000 1.277 309 A HN 2.245 nan 8.150 nan 0.000 0.413 310 F N -0.675 119.582 119.950 0.513 0.000 2.623 310 F HA 0.662 5.188 4.527 -0.001 0.000 0.323 310 F C -0.702 175.267 175.800 0.280 0.000 1.158 310 F CA -0.836 57.429 58.000 0.443 0.000 1.030 310 F CB 1.170 40.366 39.000 0.326 0.000 1.280 310 F HN 0.620 nan 8.300 nan 0.000 0.474 311 K N 2.433 122.888 120.400 0.091 0.000 2.451 311 K HA 0.382 4.702 4.320 -0.001 0.000 0.280 311 K C -0.078 176.506 176.600 -0.027 0.000 1.020 311 K CA -0.106 55.859 56.287 -0.536 0.000 1.008 311 K CB 1.277 33.351 32.500 -0.710 0.000 0.917 311 K HN 0.751 nan 8.250 nan 0.000 0.478 312 V N 3.700 123.596 119.914 -0.031 0.000 2.922 312 V HA -0.015 4.105 4.120 -0.001 0.000 0.242 312 V C 0.181 176.358 176.094 0.139 0.000 1.094 312 V CA 0.963 63.365 62.300 0.170 0.000 1.106 312 V CB 0.046 32.062 31.823 0.321 0.000 0.799 312 V HN 0.969 nan 8.190 nan 0.000 0.474 313 Q N -0.577 119.294 119.800 0.118 0.000 2.687 313 Q HA 0.298 4.637 4.340 -0.001 0.000 0.295 313 Q C -2.099 173.992 176.000 0.151 0.000 0.920 313 Q CA -0.801 55.091 55.803 0.149 0.000 0.766 313 Q CB 1.460 30.324 28.738 0.210 0.000 1.467 313 Q HN 0.276 nan 8.270 nan 0.000 0.415 314 D N 0.896 121.374 120.400 0.130 0.000 2.329 314 D HA 0.294 4.934 4.640 -0.001 0.000 0.246 314 D C 0.216 176.588 176.300 0.120 0.000 1.111 314 D CA -0.477 53.568 54.000 0.074 0.000 0.941 314 D CB 0.612 41.443 40.800 0.052 0.000 1.169 314 D HN 0.343 nan 8.370 nan 0.000 0.441 315 I N 2.354 122.901 120.570 -0.038 0.000 2.828 315 I HA 0.012 4.182 4.170 -0.001 0.000 0.292 315 I C 0.348 176.537 176.117 0.121 0.000 1.206 315 I CA 0.943 62.186 61.300 -0.096 0.000 1.420 315 I CB -1.526 36.396 38.000 -0.129 0.000 1.368 315 I HN 0.644 nan 8.210 nan 0.000 0.556 316 D N 0.000 120.598 120.400 0.331 0.000 6.856 316 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 316 D CA 0.000 54.178 54.000 0.296 0.000 0.868 316 D CB 0.000 40.945 40.800 0.241 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683