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 1jiw_1_I DATA FIRST_RESID 1 DATA SEQUENCE SSLILLSASD LAGQWTLQQD EAPAIcHLEL RDSEVAEASG YDLGGDTAcL DATA SEQUENCE TRWLPSEPRA WRPTPAGIAL LERGGLTLML LGRQGEGDYR VQKGDGGQLV DATA SEQUENCE LRRAT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 S N 1.480 117.185 115.700 0.008 0.000 2.542 2 S HA 0.653 5.123 4.470 0.000 0.000 0.293 2 S C -0.302 174.305 174.600 0.013 0.000 1.089 2 S CA -0.927 57.279 58.200 0.010 0.000 0.961 2 S CB 1.017 64.224 63.200 0.010 0.000 1.062 2 S HN 0.710 nan 8.310 nan 0.000 0.483 3 L N 2.298 123.530 121.223 0.015 0.000 2.439 3 L HA 0.283 4.623 4.340 0.000 0.000 0.269 3 L C -0.003 176.882 176.870 0.024 0.000 1.179 3 L CA -0.482 54.369 54.840 0.019 0.000 0.828 3 L CB 0.188 42.260 42.059 0.022 0.000 1.106 3 L HN 0.461 nan 8.230 nan 0.000 0.467 4 I N 3.377 123.964 120.570 0.029 0.000 2.471 4 I HA 0.015 4.185 4.170 0.000 0.000 0.286 4 I C 0.098 176.240 176.117 0.043 0.000 1.079 4 I CA -0.159 61.161 61.300 0.033 0.000 1.398 4 I CB 1.019 39.040 38.000 0.036 0.000 1.403 4 I HN 0.330 nan 8.210 nan 0.000 0.530 5 L N 8.737 129.983 121.223 0.038 0.000 2.268 5 L HA 0.336 4.676 4.340 0.000 0.000 0.289 5 L C -0.154 176.742 176.870 0.043 0.000 1.064 5 L CA 0.025 54.890 54.840 0.042 0.000 0.824 5 L CB 0.100 42.177 42.059 0.031 0.000 1.202 5 L HN 0.358 nan 8.230 nan 0.000 0.433 6 L N 3.697 124.958 121.223 0.063 0.000 2.483 6 L HA 0.231 4.571 4.340 0.000 0.000 0.275 6 L C 1.018 177.904 176.870 0.027 0.000 1.220 6 L CA -0.023 54.855 54.840 0.064 0.000 0.833 6 L CB 0.608 42.734 42.059 0.112 0.000 1.102 6 L HN 0.842 nan 8.230 nan 0.000 0.490 7 S N 1.183 116.888 115.700 0.009 0.000 2.669 7 S HA 0.439 4.909 4.470 0.000 0.000 0.270 7 S C 0.922 175.454 174.600 -0.113 0.000 1.225 7 S CA -0.260 57.905 58.200 -0.059 0.000 0.991 7 S CB 1.655 64.833 63.200 -0.036 0.000 0.987 7 S HN 0.676 nan 8.310 nan 0.000 0.552 8 A N 1.540 124.140 122.820 -0.367 0.000 1.933 8 A HA -0.009 4.312 4.320 0.000 0.000 0.218 8 A C 2.283 179.839 177.584 -0.046 0.000 1.175 8 A CA 1.880 53.640 52.037 -0.462 0.000 0.628 8 A CB -1.536 16.602 19.000 -1.436 0.000 0.814 8 A HN 0.827 nan 8.150 nan 0.000 0.444 9 S N 0.184 115.846 115.700 -0.063 0.000 2.399 9 S HA -0.128 4.342 4.470 0.000 0.000 0.231 9 S C 1.452 176.095 174.600 0.071 0.000 1.022 9 S CA 1.235 59.451 58.200 0.027 0.000 0.983 9 S CB -0.358 62.851 63.200 0.015 0.000 0.803 9 S HN 0.598 nan 8.310 nan 0.000 0.480 10 D N 1.144 121.586 120.400 0.071 0.000 2.219 10 D HA 0.011 4.652 4.640 0.000 0.000 0.205 10 D C 1.429 177.826 176.300 0.162 0.000 0.970 10 D CA 0.854 54.914 54.000 0.100 0.000 0.851 10 D CB -0.019 40.836 40.800 0.092 0.000 0.943 10 D HN 0.361 nan 8.370 nan 0.000 0.488 11 L N 0.029 121.374 121.223 0.203 0.000 2.664 11 L HA 0.278 4.618 4.340 0.000 0.000 0.233 11 L C 0.912 177.950 176.870 0.280 0.000 1.113 11 L CA -0.297 54.703 54.840 0.267 0.000 0.896 11 L CB 0.256 42.390 42.059 0.125 0.000 1.163 11 L HN -0.191 nan 8.230 nan 0.000 0.497 12 A N 0.618 123.573 122.820 0.225 0.000 2.561 12 A HA 0.467 4.787 4.320 0.000 0.000 0.234 12 A C 0.778 178.495 177.584 0.221 0.000 1.055 12 A CA 1.060 53.217 52.037 0.199 0.000 0.756 12 A CB -0.234 18.870 19.000 0.172 0.000 0.986 12 A HN 0.393 nan 8.150 nan 0.000 0.505 13 G N 0.675 109.602 108.800 0.211 0.000 2.340 13 G HA2 0.321 4.281 3.960 0.000 0.000 0.282 13 G HA3 0.321 4.281 3.960 0.000 0.000 0.282 13 G C -1.413 173.602 174.900 0.192 0.000 1.312 13 G CA -0.862 44.324 45.100 0.143 0.000 0.942 13 G HN 0.797 nan 8.290 nan 0.000 0.495 14 Q N -0.402 119.414 119.800 0.028 0.000 2.279 14 Q HA 0.526 4.866 4.340 0.000 0.000 0.256 14 Q C -1.167 174.805 176.000 -0.047 0.000 0.937 14 Q CA 0.208 56.041 55.803 0.051 0.000 0.933 14 Q CB 1.593 30.327 28.738 -0.008 0.000 1.189 14 Q HN 0.461 nan 8.270 nan 0.000 0.417 15 W N 0.440 121.712 121.300 -0.048 0.000 2.975 15 W HA 0.454 5.114 4.660 0.000 0.000 0.342 15 W C -0.173 176.341 176.519 -0.009 0.000 1.168 15 W CA -0.581 56.733 57.345 -0.052 0.000 1.141 15 W CB 1.418 30.798 29.460 -0.134 0.000 1.445 15 W HN 0.446 nan 8.180 nan 0.000 0.560 16 T N -0.052 114.639 114.554 0.228 0.000 2.876 16 T HA 0.744 5.095 4.350 0.000 0.000 0.289 16 T C -1.716 173.047 174.700 0.104 0.000 1.014 16 T CA -0.769 61.388 62.100 0.095 0.000 0.986 16 T CB 1.651 70.522 68.868 0.005 0.000 1.021 16 T HN 0.383 nan 8.240 nan 0.000 0.458 17 L N 3.254 124.527 121.223 0.083 0.000 2.325 17 L HA 0.611 4.952 4.340 0.000 0.000 0.281 17 L C -0.469 176.473 176.870 0.120 0.000 1.004 17 L CA -0.208 54.680 54.840 0.079 0.000 0.823 17 L CB 1.430 43.557 42.059 0.113 0.000 1.236 17 L HN 0.991 nan 8.230 nan 0.000 0.415 18 Q N 2.977 122.786 119.800 0.016 0.000 2.421 18 Q HA 0.434 4.774 4.340 0.000 0.000 0.280 18 Q C -1.328 174.631 176.000 -0.068 0.000 1.085 18 Q CA -0.899 54.947 55.803 0.073 0.000 0.807 18 Q CB 1.698 30.477 28.738 0.068 0.000 1.405 18 Q HN 0.636 nan 8.270 nan 0.000 0.419 19 Q N 2.205 122.016 119.800 0.019 0.000 2.307 19 Q HA 0.060 4.400 4.340 0.000 0.000 0.259 19 Q C -0.543 175.449 176.000 -0.014 0.000 0.998 19 Q CA 0.228 56.000 55.803 -0.052 0.000 0.923 19 Q CB 0.359 29.147 28.738 0.083 0.000 1.196 19 Q HN 0.740 nan 8.270 nan 0.000 0.416 20 D N 2.990 123.362 120.400 -0.047 0.000 3.750 20 D HA -0.352 4.288 4.640 0.000 0.000 0.149 20 D C 0.260 176.558 176.300 -0.003 0.000 0.867 20 D CA 1.825 55.811 54.000 -0.023 0.000 1.010 20 D CB -0.194 40.598 40.800 -0.013 0.000 0.462 20 D HN 0.844 nan 8.370 nan 0.000 0.436 21 E N 1.211 121.415 120.200 0.007 0.000 2.498 21 E HA 0.386 4.736 4.350 0.000 0.000 0.203 21 E C 0.309 176.923 176.600 0.023 0.000 1.013 21 E CA 0.234 56.642 56.400 0.013 0.000 0.927 21 E CB 0.260 29.965 29.700 0.009 0.000 1.012 21 E HN 0.424 nan 8.360 nan 0.000 0.482 22 A N 1.879 124.718 122.820 0.032 0.000 2.366 22 A HA 0.153 4.473 4.320 0.000 0.000 0.250 22 A C -1.263 176.355 177.584 0.057 0.000 1.099 22 A CA -0.748 51.317 52.037 0.046 0.000 0.794 22 A CB -0.139 18.898 19.000 0.062 0.000 1.056 22 A HN 0.183 nan 8.150 nan 0.000 0.499 23 P HA -0.003 nan 4.420 nan 0.000 0.222 23 P C 0.590 177.932 177.300 0.071 0.000 1.153 23 P CA 1.232 64.363 63.100 0.052 0.000 0.798 23 P CB -0.240 31.482 31.700 0.038 0.000 0.796 24 A N 1.251 124.138 122.820 0.111 0.000 2.540 24 A HA 0.257 4.577 4.320 0.000 0.000 0.264 24 A C 0.281 178.016 177.584 0.252 0.000 1.080 24 A CA 0.409 52.545 52.037 0.166 0.000 0.776 24 A CB -1.288 17.889 19.000 0.295 0.000 1.011 24 A HN 0.347 nan 8.150 nan 0.000 0.514 25 I N 1.932 122.579 120.570 0.128 0.000 2.913 25 I HA 0.564 4.734 4.170 0.000 0.000 0.302 25 I C -1.269 174.844 176.117 -0.007 0.000 1.246 25 I CA -0.673 60.703 61.300 0.127 0.000 1.010 25 I CB 2.104 40.095 38.000 -0.014 0.000 1.259 25 I HN 0.568 nan 8.210 nan 0.000 0.434 26 c N 4.496 123.107 118.600 0.018 0.000 2.535 26 c HA 0.549 5.119 4.570 0.000 0.000 0.319 26 c C -0.688 173.345 174.090 -0.094 0.000 1.171 26 c CA -0.576 55.731 56.329 -0.036 0.000 1.394 26 c CB 1.285 43.831 42.510 0.059 0.000 1.990 26 c HN 0.605 nan 8.230 nan 0.000 0.466 27 H N 3.065 122.176 119.070 0.067 0.000 2.562 27 H HA 0.568 5.124 4.556 0.000 0.000 0.314 27 H C -0.474 174.888 175.328 0.058 0.000 1.079 27 H CA 0.335 56.421 56.048 0.063 0.000 1.349 27 H CB 0.937 30.723 29.762 0.040 0.000 1.432 27 H HN 0.494 nan 8.280 nan 0.000 0.479 28 L N 1.923 123.249 121.223 0.171 0.000 2.323 28 L HA 0.400 4.740 4.340 0.000 0.000 0.265 28 L C 0.163 177.090 176.870 0.096 0.000 1.012 28 L CA -0.769 54.129 54.840 0.096 0.000 0.820 28 L CB 2.389 44.462 42.059 0.024 0.000 1.334 28 L HN 0.511 nan 8.230 nan 0.000 0.427 29 E N 1.697 121.920 120.200 0.039 0.000 2.235 29 E HA 0.396 4.746 4.350 0.000 0.000 0.252 29 E C -1.668 174.907 176.600 -0.042 0.000 0.886 29 E CA -0.706 55.720 56.400 0.043 0.000 0.767 29 E CB 1.288 31.023 29.700 0.059 0.000 1.205 29 E HN 0.322 nan 8.360 nan 0.000 0.421 30 L N 4.853 125.987 121.223 -0.148 0.000 2.283 30 L HA 0.381 4.721 4.340 0.000 0.000 0.287 30 L C 0.330 177.229 176.870 0.048 0.000 1.073 30 L CA 0.263 54.847 54.840 -0.426 0.000 0.822 30 L CB 0.645 42.005 42.059 -1.166 0.000 1.186 30 L HN 0.465 nan 8.230 nan 0.000 0.436 31 R N 1.526 122.220 120.500 0.325 0.000 2.674 31 R HA 0.377 4.717 4.340 0.000 0.000 0.266 31 R C -0.028 176.523 176.300 0.418 0.000 1.016 31 R CA -0.717 55.572 56.100 0.314 0.000 1.062 31 R CB 0.981 31.425 30.300 0.241 0.000 1.142 31 R HN 0.580 nan 8.270 nan 0.000 0.517 32 D N -1.160 119.385 120.400 0.243 0.000 2.424 32 D HA -0.021 4.619 4.640 0.000 0.000 0.220 32 D C -0.400 176.048 176.300 0.246 0.000 1.150 32 D CA -0.384 53.700 54.000 0.140 0.000 0.831 32 D CB 0.162 40.989 40.800 0.046 0.000 0.981 32 D HN 0.334 nan 8.370 nan 0.000 0.500 33 S N -0.349 115.499 115.700 0.247 0.000 2.523 33 S HA 0.258 4.728 4.470 0.000 0.000 0.275 33 S C 0.210 174.914 174.600 0.174 0.000 1.281 33 S CA -0.863 57.448 58.200 0.184 0.000 1.050 33 S CB 1.454 64.727 63.200 0.121 0.000 0.937 33 S HN 0.117 nan 8.310 nan 0.000 0.492 34 E N 1.260 121.496 120.200 0.059 0.000 2.373 34 E HA 0.312 4.662 4.350 0.000 0.000 0.267 34 E C -0.957 175.554 176.600 -0.150 0.000 1.032 34 E CA -0.349 55.950 56.400 -0.168 0.000 0.889 34 E CB 0.862 30.454 29.700 -0.180 0.000 0.984 34 E HN 0.472 nan 8.360 nan 0.000 0.425 35 V N 3.257 123.026 119.914 -0.242 0.000 2.340 35 V HA 0.151 4.271 4.120 0.000 0.000 0.277 35 V C 0.800 176.790 176.094 -0.174 0.000 1.017 35 V CA -0.181 62.029 62.300 -0.151 0.000 0.820 35 V CB 0.903 32.659 31.823 -0.112 0.000 1.028 35 V HN 0.892 nan 8.190 nan 0.000 0.436 36 A N 3.184 125.927 122.820 -0.128 0.000 1.873 36 A HA -0.209 4.111 4.320 0.000 0.000 0.218 36 A C 2.038 179.563 177.584 -0.098 0.000 1.193 36 A CA 2.284 54.252 52.037 -0.115 0.000 0.629 36 A CB -0.295 18.657 19.000 -0.079 0.000 0.826 36 A HN 0.857 nan 8.150 nan 0.000 0.447 37 E N -0.469 119.687 120.200 -0.073 0.000 2.160 37 E HA -0.126 4.224 4.350 0.000 0.000 0.195 37 E C 1.667 178.229 176.600 -0.064 0.000 0.991 37 E CA 1.061 57.427 56.400 -0.057 0.000 0.810 37 E CB -0.197 29.479 29.700 -0.040 0.000 0.742 37 E HN 0.559 nan 8.360 nan 0.000 0.466 38 A N -0.177 122.594 122.820 -0.081 0.000 2.308 38 A HA 0.186 4.506 4.320 0.000 0.000 0.217 38 A C 0.737 178.249 177.584 -0.120 0.000 1.216 38 A CA 0.449 52.437 52.037 -0.082 0.000 0.864 38 A CB 0.238 19.198 19.000 -0.067 0.000 0.902 38 A HN 0.121 nan 8.150 nan 0.000 0.499 39 S N -1.069 114.540 115.700 -0.152 0.000 3.631 39 S HA -0.100 4.370 4.470 0.000 0.000 0.366 39 S C 0.663 175.096 174.600 -0.278 0.000 0.993 39 S CA 0.807 58.894 58.200 -0.189 0.000 1.167 39 S CB -1.558 61.568 63.200 -0.124 0.000 0.909 39 S HN 1.654 nan 8.310 nan 0.000 0.478 40 G N -0.837 107.722 108.800 -0.403 0.000 2.793 40 G HA2 0.676 4.636 3.960 0.000 0.000 0.248 40 G HA3 0.676 4.636 3.960 0.000 0.000 0.248 40 G C -1.563 172.772 174.900 -0.942 0.000 1.198 40 G CA -0.613 44.136 45.100 -0.585 0.000 0.865 40 G HN 0.243 nan 8.290 nan 0.000 0.534 41 Y N 0.085 120.124 120.300 -0.435 0.000 2.576 41 Y HA 0.443 4.993 4.550 0.000 0.000 0.346 41 Y C -0.315 175.522 175.900 -0.105 0.000 1.018 41 Y CA -1.070 56.824 58.100 -0.344 0.000 1.050 41 Y CB 1.509 39.628 38.460 -0.568 0.000 1.280 41 Y HN 0.257 nan 8.280 nan 0.000 0.474 42 D N 1.859 122.388 120.400 0.214 0.000 2.458 42 D HA 0.120 4.760 4.640 0.000 0.000 0.243 42 D C -0.961 175.588 176.300 0.414 0.000 1.146 42 D CA 0.407 54.552 54.000 0.242 0.000 0.877 42 D CB 1.358 42.264 40.800 0.176 0.000 1.176 42 D HN 0.280 nan 8.370 nan 0.000 0.461 43 L N 2.741 124.152 121.223 0.314 0.000 2.316 43 L HA 0.508 4.849 4.340 0.000 0.000 0.280 43 L C 0.187 177.130 176.870 0.122 0.000 1.006 43 L CA -0.135 54.847 54.840 0.236 0.000 0.836 43 L CB 1.492 43.681 42.059 0.217 0.000 1.221 43 L HN 0.368 nan 8.230 nan 0.000 0.418 44 G N 2.064 110.915 108.800 0.086 0.000 2.971 44 G HA2 0.739 4.699 3.960 0.000 0.000 0.235 44 G HA3 0.739 4.699 3.960 0.000 0.000 0.235 44 G C 0.020 174.953 174.900 0.054 0.000 1.351 44 G CA -0.315 44.826 45.100 0.068 0.000 1.039 44 G HN 1.254 nan 8.290 nan 0.000 0.563 45 G N -0.533 108.299 108.800 0.053 0.000 2.542 45 G HA2 -0.162 3.798 3.960 0.000 0.000 0.235 45 G HA3 -0.162 3.798 3.960 0.000 0.000 0.235 45 G C -0.251 174.683 174.900 0.056 0.000 1.286 45 G CA 0.392 45.527 45.100 0.058 0.000 0.904 45 G HN 0.920 nan 8.290 nan 0.000 0.577 46 D N 1.327 121.770 120.400 0.073 0.000 2.688 46 D HA 0.391 5.031 4.640 0.000 0.000 0.228 46 D C 2.156 178.481 176.300 0.042 0.000 1.116 46 D CA 0.932 54.965 54.000 0.056 0.000 1.023 46 D CB -0.457 40.389 40.800 0.076 0.000 1.100 46 D HN 0.652 nan 8.370 nan 0.000 0.487 47 T N -1.569 113.007 114.554 0.038 0.000 2.951 47 T HA -0.064 4.286 4.350 0.000 0.000 0.268 47 T C 1.954 176.664 174.700 0.017 0.000 1.073 47 T CA 0.705 62.827 62.100 0.036 0.000 1.134 47 T CB -0.029 68.864 68.868 0.043 0.000 0.884 47 T HN 0.180 nan 8.240 nan 0.000 0.479 48 A N 0.592 123.415 122.820 0.006 0.000 2.019 48 A HA -0.055 4.265 4.320 0.000 0.000 0.219 48 A C 2.705 180.262 177.584 -0.045 0.000 1.164 48 A CA 1.307 53.337 52.037 -0.013 0.000 0.644 48 A CB -1.577 17.416 19.000 -0.012 0.000 0.805 48 A HN 0.709 nan 8.150 nan 0.000 0.449 49 c N -0.366 118.201 118.600 -0.055 0.000 2.422 49 c HA -0.038 4.532 4.570 0.000 0.000 0.279 49 c C 2.474 176.443 174.090 -0.201 0.000 1.305 49 c CA 1.067 57.320 56.329 -0.126 0.000 1.757 49 c CB -1.605 40.845 42.510 -0.100 0.000 1.962 49 c HN 0.593 nan 8.230 nan 0.000 0.499 50 L N 1.267 122.440 121.223 -0.085 0.000 2.353 50 L HA -0.081 4.260 4.340 0.000 0.000 0.220 50 L C 2.616 179.468 176.870 -0.030 0.000 1.133 50 L CA 1.836 56.670 54.840 -0.010 0.000 0.798 50 L CB -0.882 41.239 42.059 0.103 0.000 0.922 50 L HN 0.592 nan 8.230 nan 0.000 0.445 51 T N -2.395 112.118 114.554 -0.068 0.000 3.098 51 T HA -0.159 4.191 4.350 0.000 0.000 0.266 51 T C 1.790 176.430 174.700 -0.101 0.000 1.145 51 T CA 0.610 62.681 62.100 -0.048 0.000 1.092 51 T CB -0.391 68.452 68.868 -0.042 0.000 0.908 51 T HN 0.536 nan 8.240 nan 0.000 0.526 52 R N -0.601 119.744 120.500 -0.258 0.000 2.189 52 R HA 0.045 4.385 4.340 0.000 0.000 0.218 52 R C 1.343 177.470 176.300 -0.289 0.000 1.074 52 R CA 0.634 56.502 56.100 -0.385 0.000 0.991 52 R CB -0.247 29.621 30.300 -0.721 0.000 0.883 52 R HN 0.468 nan 8.270 nan 0.000 0.457 53 W N 0.705 122.005 121.300 0.000 0.000 2.773 53 W HA 0.431 5.091 4.660 0.000 0.000 0.297 53 W C 0.137 176.658 176.519 0.002 0.000 1.050 53 W CA -0.471 56.874 57.345 0.001 0.000 1.467 53 W CB 0.350 29.809 29.460 -0.001 0.000 0.977 53 W HN -0.102 nan 8.180 nan 0.000 0.573 54 L N 1.975 123.315 121.223 0.196 0.000 2.341 54 L HA 0.344 4.684 4.340 0.000 0.000 0.267 54 L C -0.740 176.171 176.870 0.069 0.000 1.009 54 L CA -1.775 53.139 54.840 0.123 0.000 0.819 54 L CB 2.306 44.435 42.059 0.116 0.000 1.323 54 L HN -0.455 nan 8.230 nan 0.000 0.425 55 P HA -0.053 nan 4.420 nan 0.000 0.226 55 P C 0.051 177.366 177.300 0.026 0.000 1.153 55 P CA 0.710 63.831 63.100 0.035 0.000 0.777 55 P CB 0.381 32.100 31.700 0.032 0.000 0.794 56 S N -1.912 113.807 115.700 0.031 0.000 2.607 56 S HA 0.339 4.809 4.470 0.000 0.000 0.273 56 S C -0.967 173.651 174.600 0.030 0.000 1.148 56 S CA -0.998 57.217 58.200 0.024 0.000 0.833 56 S CB 1.923 65.136 63.200 0.022 0.000 1.130 56 S HN -0.048 nan 8.310 nan 0.000 0.470 57 E N 2.282 122.496 120.200 0.024 0.000 2.180 57 E HA 0.352 4.702 4.350 0.000 0.000 0.283 57 E C -2.246 174.376 176.600 0.037 0.000 1.061 57 E CA -2.029 54.388 56.400 0.028 0.000 0.861 57 E CB 0.568 30.279 29.700 0.019 0.000 1.056 57 E HN 0.443 nan 8.360 nan 0.000 0.407 58 P HA 0.206 nan 4.420 nan 0.000 0.284 58 P C -0.673 176.665 177.300 0.065 0.000 1.253 58 P CA -0.339 62.796 63.100 0.058 0.000 0.800 58 P CB 1.087 32.829 31.700 0.069 0.000 0.961 59 R N 1.095 121.636 120.500 0.068 0.000 2.600 59 R HA 0.566 4.906 4.340 0.000 0.000 0.392 59 R C 0.009 176.374 176.300 0.109 0.000 1.032 59 R CA -0.153 55.993 56.100 0.078 0.000 1.139 59 R CB 1.098 31.431 30.300 0.054 0.000 1.400 59 R HN 0.562 nan 8.270 nan 0.000 0.566 60 A N 1.011 123.909 122.820 0.130 0.000 2.594 60 A HA 0.764 5.084 4.320 0.000 0.000 0.291 60 A C -1.861 175.870 177.584 0.245 0.000 1.105 60 A CA -0.751 51.380 52.037 0.156 0.000 0.694 60 A CB 1.690 20.713 19.000 0.038 0.000 1.291 60 A HN 0.303 nan 8.150 nan 0.000 0.410 61 W N 0.423 121.741 121.300 0.030 0.000 3.005 61 W HA 0.811 5.471 4.660 0.000 0.000 0.343 61 W C -1.280 175.298 176.519 0.099 0.000 1.243 61 W CA -0.600 56.753 57.345 0.013 0.000 1.186 61 W CB 0.829 30.257 29.460 -0.054 0.000 1.453 61 W HN 1.377 nan 8.180 nan 0.000 0.575 62 R N 0.643 121.076 120.500 -0.112 0.000 2.634 62 R HA 0.583 4.923 4.340 0.000 0.000 0.263 62 R C -3.265 172.986 176.300 -0.082 0.000 1.060 62 R CA -1.448 54.436 56.100 -0.360 0.000 0.898 62 R CB 2.141 32.359 30.300 -0.135 0.000 1.253 62 R HN 0.015 nan 8.270 nan 0.000 0.461 63 P HA 0.201 nan 4.420 nan 0.000 0.277 63 P C -0.835 176.489 177.300 0.041 0.000 1.240 63 P CA -0.197 62.936 63.100 0.054 0.000 0.798 63 P CB 1.323 33.037 31.700 0.024 0.000 0.979 64 T N -1.625 112.976 114.554 0.078 0.000 2.916 64 T HA 0.466 4.816 4.350 0.000 0.000 0.292 64 T C -2.224 172.525 174.700 0.081 0.000 1.064 64 T CA -2.354 59.785 62.100 0.065 0.000 1.011 64 T CB 1.111 70.017 68.868 0.065 0.000 1.152 64 T HN 0.007 nan 8.240 nan 0.000 0.510 65 P HA 0.039 nan 4.420 nan 0.000 0.217 65 P C 0.654 177.997 177.300 0.072 0.000 1.151 65 P CA 1.351 64.486 63.100 0.058 0.000 0.849 65 P CB -0.011 31.712 31.700 0.038 0.000 0.787 66 A N -1.803 121.064 122.820 0.078 0.000 2.610 66 A HA 0.638 4.958 4.320 0.000 0.000 0.290 66 A C 0.543 178.203 177.584 0.127 0.000 1.001 66 A CA 0.286 52.367 52.037 0.073 0.000 1.004 66 A CB 0.095 19.115 19.000 0.032 0.000 1.220 66 A HN 0.280 nan 8.150 nan 0.000 0.507 67 G N -0.630 108.312 108.800 0.237 0.000 2.348 67 G HA2 0.479 4.439 3.960 0.000 0.000 0.296 67 G HA3 0.479 4.439 3.960 0.000 0.000 0.296 67 G C -1.824 173.215 174.900 0.233 0.000 1.258 67 G CA -0.485 44.836 45.100 0.368 0.000 0.868 67 G HN 0.302 nan 8.290 nan 0.000 0.488 68 I N 0.678 121.294 120.570 0.077 0.000 2.569 68 I HA 0.627 4.798 4.170 0.000 0.000 0.290 68 I C -0.020 176.109 176.117 0.020 0.000 1.088 68 I CA -0.930 60.337 61.300 -0.055 0.000 1.047 68 I CB 2.246 39.979 38.000 -0.445 0.000 1.237 68 I HN 0.801 nan 8.210 nan 0.000 0.421 69 A N 7.452 130.325 122.820 0.088 0.000 2.318 69 A HA 0.815 5.135 4.320 0.000 0.000 0.324 69 A C -0.890 176.765 177.584 0.118 0.000 1.170 69 A CA -0.504 51.579 52.037 0.076 0.000 0.810 69 A CB 0.881 19.915 19.000 0.057 0.000 1.198 69 A HN 0.663 nan 8.150 nan 0.000 0.484 70 L N 3.153 124.425 121.223 0.082 0.000 2.289 70 L HA 0.518 4.858 4.340 0.000 0.000 0.285 70 L C -0.688 176.229 176.870 0.079 0.000 1.049 70 L CA -0.298 54.603 54.840 0.101 0.000 0.804 70 L CB 1.021 43.118 42.059 0.064 0.000 1.195 70 L HN 0.601 nan 8.230 nan 0.000 0.428 71 L N 2.077 123.350 121.223 0.085 0.000 2.333 71 L HA 0.502 4.842 4.340 0.000 0.000 0.269 71 L C -0.157 176.737 176.870 0.041 0.000 1.010 71 L CA -1.013 53.856 54.840 0.049 0.000 0.818 71 L CB 1.879 43.954 42.059 0.027 0.000 1.306 71 L HN 0.544 nan 8.230 nan 0.000 0.430 72 E N 0.538 120.753 120.200 0.026 0.000 2.312 72 E HA 0.235 4.585 4.350 0.000 0.000 0.259 72 E C 0.798 177.404 176.600 0.010 0.000 1.122 72 E CA -0.785 55.627 56.400 0.020 0.000 0.922 72 E CB 0.543 30.253 29.700 0.016 0.000 1.109 72 E HN 0.570 nan 8.360 nan 0.000 0.442 73 R N 0.679 121.184 120.500 0.007 0.000 2.154 73 R HA -0.154 4.186 4.340 0.000 0.000 0.248 73 R C 1.569 177.862 176.300 -0.013 0.000 1.155 73 R CA 1.778 57.877 56.100 -0.002 0.000 0.979 73 R CB -0.958 29.342 30.300 -0.001 0.000 0.869 73 R HN 0.601 nan 8.270 nan 0.000 0.452 74 G N -0.926 107.867 108.800 -0.011 0.000 2.813 74 G HA2 0.243 4.203 3.960 0.000 0.000 0.209 74 G HA3 0.243 4.203 3.960 0.000 0.000 0.209 74 G C 1.012 175.898 174.900 -0.023 0.000 1.150 74 G CA 0.293 45.383 45.100 -0.017 0.000 0.785 74 G HN 0.675 nan 8.290 nan 0.000 0.535 75 G N -0.773 108.014 108.800 -0.023 0.000 2.195 75 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 75 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 75 G C 0.404 175.294 174.900 -0.018 0.000 0.990 75 G CA -0.001 45.081 45.100 -0.031 0.000 0.639 75 G HN 0.409 nan 8.290 nan 0.000 0.514 76 L N 1.800 123.018 121.223 -0.007 0.000 2.439 76 L HA 0.416 4.756 4.340 0.000 0.000 0.269 76 L C 0.894 177.769 176.870 0.009 0.000 1.179 76 L CA -0.118 54.722 54.840 -0.000 0.000 0.828 76 L CB 0.798 42.858 42.059 0.002 0.000 1.106 76 L HN 0.098 nan 8.230 nan 0.000 0.467 77 T N 3.565 118.126 114.554 0.012 0.000 2.794 77 T HA 0.225 4.576 4.350 0.000 0.000 0.296 77 T C 1.224 175.938 174.700 0.024 0.000 0.949 77 T CA -0.232 61.880 62.100 0.021 0.000 1.101 77 T CB 0.781 69.661 68.868 0.020 0.000 0.905 77 T HN 0.426 nan 8.240 nan 0.000 0.516 78 L N 2.522 123.765 121.223 0.032 0.000 2.408 78 L HA 0.430 4.771 4.340 0.000 0.000 0.215 78 L C 0.792 177.684 176.870 0.037 0.000 1.081 78 L CA 0.507 55.369 54.840 0.036 0.000 0.840 78 L CB 0.197 42.283 42.059 0.045 0.000 1.002 78 L HN 0.517 nan 8.230 nan 0.000 0.468 79 M N 0.560 120.180 119.600 0.034 0.000 2.322 79 M HA 0.355 4.835 4.480 0.000 0.000 0.285 79 M C -2.318 173.994 176.300 0.020 0.000 1.119 79 M CA -0.673 54.641 55.300 0.024 0.000 0.953 79 M CB 2.658 35.273 32.600 0.024 0.000 1.701 79 M HN -0.131 nan 8.290 nan 0.000 0.479 80 L N 6.123 127.355 121.223 0.015 0.000 2.298 80 L HA 0.623 4.963 4.340 0.000 0.000 0.284 80 L C -1.952 174.933 176.870 0.025 0.000 1.013 80 L CA -0.190 54.664 54.840 0.025 0.000 0.824 80 L CB 1.505 43.581 42.059 0.028 0.000 1.221 80 L HN 0.761 nan 8.230 nan 0.000 0.418 81 L N 5.688 126.935 121.223 0.039 0.000 2.262 81 L HA 0.592 4.932 4.340 0.000 0.000 0.288 81 L C 0.867 177.841 176.870 0.174 0.000 1.035 81 L CA -0.414 54.470 54.840 0.073 0.000 0.820 81 L CB 1.271 43.357 42.059 0.046 0.000 1.204 81 L HN 0.788 nan 8.230 nan 0.000 0.424 82 G N 2.383 111.248 108.800 0.108 0.000 2.403 82 G HA2 0.254 4.215 3.960 0.000 0.000 0.259 82 G HA3 0.254 4.215 3.960 0.000 0.000 0.259 82 G C -0.252 174.644 174.900 -0.007 0.000 1.244 82 G CA -0.547 44.600 45.100 0.078 0.000 0.849 82 G HN 0.634 nan 8.290 nan 0.000 0.532 83 R N 2.020 122.435 120.500 -0.141 0.000 2.351 83 R HA 0.078 4.418 4.340 0.000 0.000 0.318 83 R C 0.780 176.893 176.300 -0.312 0.000 1.055 83 R CA -0.231 55.525 56.100 -0.574 0.000 0.968 83 R CB 0.391 30.372 30.300 -0.532 0.000 0.974 83 R HN 0.510 nan 8.270 nan 0.000 0.439 84 Q N 2.243 121.866 119.800 -0.295 0.000 2.339 84 Q HA 0.205 4.545 4.340 0.000 0.000 0.205 84 Q C 0.521 176.436 176.000 -0.142 0.000 0.925 84 Q CA 0.914 56.624 55.803 -0.155 0.000 0.898 84 Q CB 1.334 30.012 28.738 -0.100 0.000 1.013 84 Q HN 0.871 nan 8.270 nan 0.000 0.504 85 G N -0.203 108.481 108.800 -0.192 0.000 2.441 85 G HA2 0.103 4.063 3.960 0.000 0.000 0.294 85 G HA3 0.103 4.063 3.960 0.000 0.000 0.294 85 G C -1.487 173.341 174.900 -0.121 0.000 1.393 85 G CA -0.782 44.245 45.100 -0.122 0.000 0.796 85 G HN -0.132 nan 8.290 nan 0.000 0.494 86 E N 0.331 120.505 120.200 -0.043 0.000 2.585 86 E HA 0.329 4.679 4.350 0.000 0.000 0.252 86 E C 1.375 178.017 176.600 0.069 0.000 0.981 86 E CA 1.461 57.873 56.400 0.021 0.000 0.943 86 E CB 0.300 30.015 29.700 0.025 0.000 0.923 86 E HN 1.909 nan 8.360 nan 0.000 0.486 87 G N 4.628 113.560 108.800 0.219 0.000 2.225 87 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 87 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 87 G C -0.059 175.040 174.900 0.331 0.000 1.024 87 G CA 0.651 45.950 45.100 0.331 0.000 0.784 87 G HN 0.582 nan 8.290 nan 0.000 0.507 88 D N -0.565 119.957 120.400 0.203 0.000 2.402 88 D HA 0.505 5.145 4.640 0.000 0.000 0.252 88 D C -0.883 175.394 176.300 -0.037 0.000 1.294 88 D CA -0.527 53.548 54.000 0.125 0.000 0.948 88 D CB 0.524 41.328 40.800 0.007 0.000 1.202 88 D HN 0.103 nan 8.370 nan 0.000 0.561 89 Y N 1.887 122.237 120.300 0.083 0.000 2.393 89 Y HA 0.593 5.143 4.550 0.000 0.000 0.341 89 Y C 0.708 176.600 175.900 -0.014 0.000 0.988 89 Y CA -0.680 57.430 58.100 0.016 0.000 1.078 89 Y CB 1.762 40.203 38.460 -0.032 0.000 1.203 89 Y HN 0.049 nan 8.280 nan 0.000 0.453 90 R N 1.173 121.723 120.500 0.084 0.000 2.774 90 R HA 0.853 5.194 4.340 0.000 0.000 0.272 90 R C -1.893 174.403 176.300 -0.008 0.000 1.000 90 R CA -1.294 54.814 56.100 0.014 0.000 0.906 90 R CB 2.946 33.237 30.300 -0.014 0.000 1.227 90 R HN 0.446 nan 8.270 nan 0.000 0.468 91 V N 1.174 121.058 119.914 -0.050 0.000 2.932 91 V HA 0.263 4.383 4.120 0.000 0.000 0.307 91 V C -1.300 174.746 176.094 -0.081 0.000 1.147 91 V CA -0.652 61.614 62.300 -0.056 0.000 0.951 91 V CB 2.460 34.245 31.823 -0.063 0.000 1.031 91 V HN 0.686 nan 8.190 nan 0.000 0.426 92 Q N 4.832 124.596 119.800 -0.059 0.000 2.286 92 Q HA 0.386 4.726 4.340 0.000 0.000 0.257 92 Q C -0.477 175.482 176.000 -0.069 0.000 0.941 92 Q CA -0.511 55.256 55.803 -0.060 0.000 0.912 92 Q CB 1.264 29.980 28.738 -0.038 0.000 1.192 92 Q HN 0.504 nan 8.270 nan 0.000 0.410 93 K N 0.867 121.218 120.400 -0.081 0.000 2.180 93 K HA 0.051 4.371 4.320 0.000 0.000 0.251 93 K C 1.292 177.874 176.600 -0.030 0.000 1.014 93 K CA 0.218 56.461 56.287 -0.073 0.000 0.913 93 K CB 0.596 33.048 32.500 -0.080 0.000 1.008 93 K HN 0.880 nan 8.250 nan 0.000 0.490 94 G N 1.627 110.422 108.800 -0.009 0.000 2.440 94 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 94 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 94 G C 0.947 175.851 174.900 0.006 0.000 1.154 94 G CA 1.558 46.661 45.100 0.006 0.000 0.767 94 G HN 0.765 nan 8.290 nan 0.000 0.552 95 D N -0.437 119.969 120.400 0.011 0.000 2.096 95 D HA 0.288 4.928 4.640 0.000 0.000 0.207 95 D C 1.922 178.224 176.300 0.002 0.000 0.976 95 D CA 1.620 55.627 54.000 0.011 0.000 0.875 95 D CB -0.673 40.139 40.800 0.020 0.000 1.009 95 D HN 0.377 nan 8.370 nan 0.000 0.449 96 G N -1.462 107.337 108.800 -0.003 0.000 3.894 96 G HA2 0.300 4.260 3.960 0.000 0.000 0.179 96 G HA3 0.300 4.260 3.960 0.000 0.000 0.179 96 G C 0.673 175.562 174.900 -0.018 0.000 1.083 96 G CA 0.079 45.174 45.100 -0.009 0.000 0.841 96 G HN 0.596 nan 8.290 nan 0.000 0.598 97 G N -0.376 108.411 108.800 -0.022 0.000 2.583 97 G HA2 0.465 4.425 3.960 0.000 0.000 0.275 97 G HA3 0.465 4.425 3.960 0.000 0.000 0.275 97 G C -0.333 174.527 174.900 -0.067 0.000 1.342 97 G CA 0.015 45.093 45.100 -0.037 0.000 1.030 97 G HN 0.415 nan 8.290 nan 0.000 0.520 98 Q N -1.291 118.455 119.800 -0.091 0.000 2.315 98 Q HA 0.486 4.826 4.340 0.000 0.000 0.273 98 Q C -1.448 174.445 176.000 -0.178 0.000 1.053 98 Q CA -0.637 55.098 55.803 -0.113 0.000 0.817 98 Q CB 1.846 30.541 28.738 -0.072 0.000 1.326 98 Q HN 0.429 nan 8.270 nan 0.000 0.423 99 L N 3.330 124.411 121.223 -0.236 0.000 2.307 99 L HA 0.639 4.979 4.340 0.000 0.000 0.284 99 L C -0.785 175.976 176.870 -0.182 0.000 1.023 99 L CA -1.013 53.625 54.840 -0.336 0.000 0.810 99 L CB 1.772 43.509 42.059 -0.538 0.000 1.231 99 L HN 0.390 nan 8.230 nan 0.000 0.423 100 V N 4.364 124.200 119.914 -0.131 0.000 2.448 100 V HA 0.377 4.497 4.120 0.000 0.000 0.295 100 V C -0.394 175.713 176.094 0.021 0.000 1.025 100 V CA -0.562 61.719 62.300 -0.031 0.000 0.859 100 V CB 2.229 34.046 31.823 -0.009 0.000 0.988 100 V HN 0.455 nan 8.190 nan 0.000 0.431 101 L N 6.598 127.880 121.223 0.097 0.000 2.280 101 L HA 0.698 5.038 4.340 0.000 0.000 0.287 101 L C -0.099 176.999 176.870 0.380 0.000 1.023 101 L CA 0.295 55.246 54.840 0.186 0.000 0.819 101 L CB 0.775 42.880 42.059 0.077 0.000 1.212 101 L HN 0.648 nan 8.230 nan 0.000 0.420 102 R N 3.713 124.431 120.500 0.362 0.000 2.808 102 R HA 0.558 4.898 4.340 0.000 0.000 0.272 102 R C -0.713 175.577 176.300 -0.017 0.000 0.995 102 R CA -1.088 55.150 56.100 0.231 0.000 0.917 102 R CB 1.934 32.280 30.300 0.077 0.000 1.217 102 R HN 0.550 nan 8.270 nan 0.000 0.471 103 R N 0.658 120.822 120.500 -0.560 0.000 2.679 103 R HA 0.202 4.542 4.340 0.000 0.000 0.268 103 R C 0.146 176.236 176.300 -0.349 0.000 1.044 103 R CA 0.035 55.615 56.100 -0.867 0.000 1.105 103 R CB 0.527 30.272 30.300 -0.924 0.000 0.989 103 R HN 0.611 nan 8.270 nan 0.000 0.447 104 A N 2.166 124.824 122.820 -0.269 0.000 2.346 104 A HA 0.359 4.679 4.320 0.000 0.000 0.252 104 A C 0.148 177.674 177.584 -0.097 0.000 1.089 104 A CA 0.153 52.134 52.037 -0.093 0.000 0.797 104 A CB 0.284 19.271 19.000 -0.022 0.000 1.047 104 A HN 0.813 nan 8.150 nan 0.000 0.494 105 T N 0.000 114.530 114.554 -0.040 0.000 3.816 105 T HA 0.000 4.350 4.350 0.000 0.000 0.228 105 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 105 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 105 T HN 0.000 nan 8.240 nan 0.000 0.658