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 1ibw_1_E DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 2 E N 0.135 120.331 120.200 -0.007 0.000 2.301 2 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 2 E C 1.358 177.953 176.600 -0.009 0.000 1.017 2 E CA 1.965 58.361 56.400 -0.007 0.000 0.831 2 E CB -0.328 29.369 29.700 -0.005 0.000 0.742 2 E HN 0.580 nan 8.360 nan 0.000 0.491 3 L N 0.478 121.694 121.223 -0.011 0.000 2.034 3 L HA -0.022 4.318 4.340 -0.000 0.000 0.203 3 L C 1.442 178.302 176.870 -0.016 0.000 1.074 3 L CA 2.376 57.208 54.840 -0.014 0.000 0.748 3 L CB -0.774 41.276 42.059 -0.016 0.000 0.905 3 L HN 0.064 nan 8.230 nan 0.000 0.439 4 D N 0.246 120.634 120.400 -0.019 0.000 2.172 4 D HA -0.272 4.368 4.640 -0.000 0.000 0.196 4 D C 2.182 178.472 176.300 -0.016 0.000 0.999 4 D CA 1.616 55.604 54.000 -0.021 0.000 0.856 4 D CB -0.289 40.499 40.800 -0.020 0.000 0.934 4 D HN 0.529 nan 8.370 nan 0.000 0.453 5 A N 0.318 123.131 122.820 -0.012 0.000 2.032 5 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 5 A C 1.924 179.502 177.584 -0.009 0.000 1.165 5 A CA 1.551 53.583 52.037 -0.010 0.000 0.645 5 A CB -0.310 18.686 19.000 -0.008 0.000 0.807 5 A HN 0.164 nan 8.150 nan 0.000 0.453 6 K N -0.974 119.420 120.400 -0.011 0.000 2.262 6 K HA 0.150 4.469 4.320 -0.000 0.000 0.200 6 K C 1.501 178.094 176.600 -0.012 0.000 1.049 6 K CA 0.297 56.578 56.287 -0.010 0.000 0.979 6 K CB -0.012 32.482 32.500 -0.010 0.000 0.773 6 K HN 0.271 nan 8.250 nan 0.000 0.474 7 L N 1.326 122.540 121.223 -0.016 0.000 2.095 7 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 7 L C 1.430 178.291 176.870 -0.015 0.000 1.080 7 L CA 1.681 56.510 54.840 -0.019 0.000 0.759 7 L CB -1.403 40.639 42.059 -0.028 0.000 0.914 7 L HN 0.240 nan 8.230 nan 0.000 0.439 8 N N 0.132 118.823 118.700 -0.014 0.000 2.430 8 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 8 N C 1.335 176.841 175.510 -0.008 0.000 1.032 8 N CA 0.747 53.790 53.050 -0.011 0.000 0.893 8 N CB 0.016 38.497 38.487 -0.010 0.000 0.957 8 N HN 0.421 nan 8.380 nan 0.000 0.442 9 K N 0.238 120.633 120.400 -0.007 0.000 2.400 9 K HA 0.119 4.438 4.320 -0.000 0.000 0.194 9 K C 1.208 177.805 176.600 -0.005 0.000 1.033 9 K CA 0.369 56.653 56.287 -0.005 0.000 1.021 9 K CB 0.381 32.878 32.500 -0.005 0.000 0.808 9 K HN 0.206 nan 8.250 nan 0.000 0.505 10 L N -0.724 120.495 121.223 -0.006 0.000 2.554 10 L HA 0.206 4.545 4.340 -0.000 0.000 0.225 10 L C 1.037 177.905 176.870 -0.004 0.000 1.104 10 L CA 0.328 55.166 54.840 -0.005 0.000 0.866 10 L CB 0.339 42.394 42.059 -0.006 0.000 1.047 10 L HN 0.383 nan 8.230 nan 0.000 0.468 11 G N 0.406 109.204 108.800 -0.005 0.000 2.163 11 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 11 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 11 G C 0.007 174.904 174.900 -0.005 0.000 0.991 11 G CA -0.167 44.931 45.100 -0.003 0.000 0.653 11 G HN 0.058 nan 8.290 nan 0.000 0.518 12 V N 1.267 121.175 119.914 -0.011 0.000 2.532 12 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 12 V C 0.048 176.127 176.094 -0.024 0.000 1.041 12 V CA 0.175 62.464 62.300 -0.018 0.000 0.926 12 V CB 1.766 33.572 31.823 -0.028 0.000 0.992 12 V HN 0.644 nan 8.190 nan 0.000 0.457 13 D N 2.279 122.662 120.400 -0.028 0.000 2.661 13 D HA 0.573 5.213 4.640 -0.000 0.000 0.228 13 D C -0.475 175.795 176.300 -0.050 0.000 1.183 13 D CA -0.980 53.002 54.000 -0.030 0.000 0.844 13 D CB 1.755 42.546 40.800 -0.014 0.000 1.555 13 D HN 0.331 nan 8.370 nan 0.000 0.453 14 R N 1.296 121.763 120.500 -0.055 0.000 2.816 14 R HA 0.368 4.708 4.340 -0.000 0.000 0.382 14 R C -0.388 175.887 176.300 -0.042 0.000 1.140 14 R CA -0.527 55.523 56.100 -0.084 0.000 1.050 14 R CB 0.167 30.401 30.300 -0.111 0.000 1.396 14 R HN 0.436 nan 8.270 nan 0.000 0.583 15 I N 1.179 121.740 120.570 -0.014 0.000 2.395 15 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 15 I C 0.203 176.337 176.117 0.027 0.000 1.023 15 I CA -0.402 60.901 61.300 0.005 0.000 1.350 15 I CB 1.621 39.624 38.000 0.006 0.000 1.409 15 I HN 0.130 nan 8.210 nan 0.000 0.507 16 A N 8.125 130.968 122.820 0.039 0.000 2.651 16 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 16 A C -0.875 176.740 177.584 0.052 0.000 1.185 16 A CA -0.401 51.678 52.037 0.069 0.000 0.746 16 A CB 0.369 19.433 19.000 0.107 0.000 1.213 16 A HN 0.448 nan 8.150 nan 0.000 0.429 17 I N 0.867 121.459 120.570 0.037 0.000 2.603 17 I HA 0.544 4.713 4.170 -0.000 0.000 0.300 17 I C 0.460 176.583 176.117 0.010 0.000 1.017 17 I CA -0.615 60.701 61.300 0.027 0.000 1.098 17 I CB 1.931 39.944 38.000 0.022 0.000 1.279 17 I HN 0.513 nan 8.210 nan 0.000 0.437 18 S N 6.375 122.083 115.700 0.014 0.000 2.433 18 S HA 0.493 4.963 4.470 -0.000 0.000 0.310 18 S C -1.532 173.080 174.600 0.020 0.000 1.097 18 S CA -1.316 56.870 58.200 -0.022 0.000 1.103 18 S CB 1.228 64.433 63.200 0.008 0.000 0.992 18 S HN 0.502 nan 8.310 nan 0.000 0.469 19 P HA -0.001 nan 4.420 nan 0.000 0.234 19 P C -0.224 177.249 177.300 0.289 0.000 1.167 19 P CA 0.286 63.450 63.100 0.106 0.000 0.763 19 P CB -0.035 31.718 31.700 0.089 0.000 0.835 20 Y N 1.063 121.414 120.300 0.086 0.000 2.300 20 Y HA 0.266 4.816 4.550 -0.000 0.000 0.328 20 Y C 1.300 177.220 175.900 0.033 0.000 1.270 20 Y CA -1.980 56.186 58.100 0.110 0.000 1.352 20 Y CB 0.339 38.947 38.460 0.247 0.000 1.286 20 Y HN -0.204 nan 8.280 nan 0.000 0.536 21 K N 2.056 122.505 120.400 0.083 0.000 2.285 21 K HA 0.097 4.417 4.320 -0.000 0.000 0.286 21 K C 0.510 176.942 176.600 -0.280 0.000 1.072 21 K CA 0.185 56.413 56.287 -0.097 0.000 0.913 21 K CB 0.353 32.750 32.500 -0.171 0.000 1.067 21 K HN 0.826 nan 8.250 nan 0.000 0.479 22 Q N 2.624 122.318 119.800 -0.177 0.000 2.963 22 Q HA -0.199 4.141 4.340 -0.000 0.000 0.171 22 Q C -0.901 175.049 176.000 -0.084 0.000 1.703 22 Q CA 1.328 56.997 55.803 -0.224 0.000 1.023 22 Q CB -0.741 27.736 28.738 -0.435 0.000 0.933 22 Q HN 0.661 nan 8.270 nan 0.000 0.964 23 W N 2.588 123.961 121.300 0.121 0.000 2.251 23 W HA 0.421 5.081 4.660 0.000 0.000 0.329 23 W C 0.744 177.338 176.519 0.124 0.000 1.234 23 W CA 0.496 57.926 57.345 0.140 0.000 1.228 23 W CB 0.383 29.963 29.460 0.199 0.000 1.135 23 W HN 0.204 nan 8.180 nan 0.000 0.576 24 T N 1.252 116.018 114.554 0.353 0.000 2.874 24 T HA 0.756 5.106 4.350 -0.000 0.000 0.281 24 T C -0.048 174.737 174.700 0.142 0.000 0.994 24 T CA -0.816 61.399 62.100 0.190 0.000 1.015 24 T CB 1.854 70.806 68.868 0.140 0.000 1.028 24 T HN 0.312 nan 8.240 nan 0.000 0.523 25 R N -0.689 119.846 120.500 0.058 0.000 2.808 25 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 25 R C 0.156 176.466 176.300 0.015 0.000 0.995 25 R CA -1.117 54.979 56.100 -0.006 0.000 0.917 25 R CB 1.949 32.168 30.300 -0.136 0.000 1.217 25 R HN 0.903 nan 8.270 nan 0.000 0.471 26 G N 0.865 109.668 108.800 0.004 0.000 2.442 26 G HA2 0.057 4.017 3.960 -0.000 0.000 0.249 26 G HA3 0.057 4.017 3.960 -0.000 0.000 0.249 26 G C -0.749 174.197 174.900 0.076 0.000 1.263 26 G CA 0.005 45.128 45.100 0.039 0.000 0.846 26 G HN 0.550 nan 8.290 nan 0.000 0.555 27 Y N 2.422 122.716 120.300 -0.011 0.000 2.597 27 Y HA 0.206 4.755 4.550 -0.000 0.000 0.336 27 Y C 1.524 177.426 175.900 0.002 0.000 1.216 27 Y CA 0.826 58.935 58.100 0.016 0.000 1.463 27 Y CB 0.405 38.885 38.460 0.033 0.000 1.303 27 Y HN 0.727 nan 8.280 nan 0.000 0.576 28 M N 0.471 119.734 119.600 -0.562 0.000 2.970 28 M HA -0.291 4.189 4.480 -0.000 0.000 0.200 28 M C -0.067 176.107 176.300 -0.210 0.000 0.608 28 M CA 1.105 56.131 55.300 -0.456 0.000 0.764 28 M CB -1.019 31.391 32.600 -0.317 0.000 2.736 28 M HN 0.706 nan 8.290 nan 0.000 0.287 29 E N 3.337 123.455 120.200 -0.136 0.000 2.442 29 E HA 0.097 4.447 4.350 -0.000 0.000 0.262 29 E C -1.938 174.598 176.600 -0.107 0.000 1.004 29 E CA -0.938 55.404 56.400 -0.098 0.000 0.928 29 E CB 0.290 29.936 29.700 -0.089 0.000 0.937 29 E HN 0.224 nan 8.360 nan 0.000 0.446 30 P HA -0.030 nan 4.420 nan 0.000 0.272 30 P C 0.625 177.885 177.300 -0.066 0.000 1.230 30 P CA 0.296 63.358 63.100 -0.063 0.000 0.788 30 P CB 0.698 32.378 31.700 -0.034 0.000 0.949 31 G N 0.321 109.093 108.800 -0.047 0.000 2.212 31 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.266 31 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.266 31 G C 0.369 175.232 174.900 -0.061 0.000 0.978 31 G CA -0.101 44.976 45.100 -0.038 0.000 0.632 31 G HN 0.614 nan 8.290 nan 0.000 0.537 32 N N 0.241 118.893 118.700 -0.079 0.000 2.503 32 N HA 0.571 5.311 4.740 -0.000 0.000 0.267 32 N C 0.407 175.896 175.510 -0.033 0.000 1.214 32 N CA -0.022 52.988 53.050 -0.067 0.000 0.959 32 N CB 0.646 39.093 38.487 -0.066 0.000 1.142 32 N HN 0.347 nan 8.380 nan 0.000 0.455 33 I N 0.425 120.987 120.570 -0.013 0.000 2.404 33 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 33 I C 0.774 176.898 176.117 0.011 0.000 0.992 33 I CA -0.484 60.815 61.300 -0.001 0.000 1.149 33 I CB 1.287 39.289 38.000 0.004 0.000 1.315 33 I HN 0.569 nan 8.210 nan 0.000 0.446 34 G N 4.751 113.557 108.800 0.010 0.000 2.629 34 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 34 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 34 G C -0.615 174.306 174.900 0.036 0.000 1.232 34 G CA -0.844 44.268 45.100 0.020 0.000 0.803 34 G HN 0.635 nan 8.290 nan 0.000 0.638 35 N N 0.692 119.416 118.700 0.042 0.000 2.389 35 N HA 0.368 5.108 4.740 -0.000 0.000 0.260 35 N C 0.870 176.452 175.510 0.119 0.000 1.191 35 N CA 0.717 53.813 53.050 0.076 0.000 0.885 35 N CB 1.150 39.664 38.487 0.045 0.000 1.162 35 N HN 0.989 nan 8.380 nan 0.000 0.512 36 G N -0.071 108.792 108.800 0.105 0.000 3.209 36 G HA2 0.634 4.594 3.960 -0.000 0.000 0.236 36 G HA3 0.634 4.594 3.960 -0.000 0.000 0.236 36 G C -1.543 173.418 174.900 0.101 0.000 1.329 36 G CA -0.420 44.663 45.100 -0.029 0.000 1.015 36 G HN 0.141 nan 8.290 nan 0.000 0.571 37 Y N -2.762 117.530 120.300 -0.013 0.000 2.592 37 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 37 Y C -1.171 174.695 175.900 -0.057 0.000 1.136 37 Y CA -1.835 56.228 58.100 -0.061 0.000 1.042 37 Y CB 0.919 39.167 38.460 -0.353 0.000 1.325 37 Y HN 0.450 nan 8.280 nan 0.000 0.457 38 V N 2.205 122.257 119.914 0.229 0.000 2.513 38 V HA 0.775 4.895 4.120 -0.000 0.000 0.299 38 V C -0.168 175.998 176.094 0.119 0.000 1.035 38 V CA -0.347 62.041 62.300 0.147 0.000 0.889 38 V CB 1.479 33.354 31.823 0.087 0.000 0.988 38 V HN 1.016 nan 8.190 nan 0.000 0.440 39 T N 2.403 117.012 114.554 0.092 0.000 2.916 39 T HA 0.876 5.226 4.350 -0.000 0.000 0.292 39 T C -0.146 174.566 174.700 0.020 0.000 1.064 39 T CA 0.173 62.287 62.100 0.023 0.000 1.011 39 T CB 1.878 70.736 68.868 -0.017 0.000 1.152 39 T HN 1.110 nan 8.240 nan 0.000 0.510 40 G N 1.125 109.926 108.800 0.002 0.000 2.727 40 G HA2 0.629 4.589 3.960 -0.000 0.000 0.289 40 G HA3 0.629 4.589 3.960 -0.000 0.000 0.289 40 G C -2.151 172.749 174.900 -0.001 0.000 1.418 40 G CA -0.721 44.383 45.100 0.007 0.000 0.818 40 G HN 0.656 nan 8.290 nan 0.000 0.486 41 L N 0.890 122.115 121.223 0.004 0.000 2.316 41 L HA 0.569 4.909 4.340 -0.000 0.000 0.280 41 L C 0.105 176.976 176.870 0.003 0.000 1.006 41 L CA -0.588 54.253 54.840 0.001 0.000 0.836 41 L CB 1.593 43.654 42.059 0.004 0.000 1.221 41 L HN 0.556 nan 8.230 nan 0.000 0.418 42 K N 3.548 123.947 120.400 -0.000 0.000 2.463 42 K HA 0.794 5.114 4.320 -0.000 0.000 0.255 42 K C -1.420 175.181 176.600 0.002 0.000 0.942 42 K CA -0.604 55.684 56.287 0.001 0.000 0.814 42 K CB 1.739 34.236 32.500 -0.006 0.000 1.122 42 K HN 0.377 nan 8.250 nan 0.000 0.425 43 V N 0.400 120.318 119.914 0.006 0.000 2.577 43 V HA 0.674 4.793 4.120 -0.000 0.000 0.303 43 V C -0.911 175.189 176.094 0.010 0.000 1.042 43 V CA -0.716 61.590 62.300 0.009 0.000 0.872 43 V CB 1.704 33.533 31.823 0.009 0.000 0.998 43 V HN 0.825 nan 8.190 nan 0.000 0.423 44 D N 1.724 122.132 120.400 0.012 0.000 2.692 44 D HA 0.848 5.488 4.640 -0.000 0.000 0.290 44 D C -1.019 175.292 176.300 0.018 0.000 1.281 44 D CA -0.017 53.990 54.000 0.013 0.000 0.804 44 D CB 2.599 43.403 40.800 0.007 0.000 1.331 44 D HN 1.121 nan 8.370 nan 0.000 0.432 45 A N -0.320 122.512 122.820 0.019 0.000 2.574 45 A HA 0.801 5.121 4.320 -0.000 0.000 0.297 45 A C -0.723 176.875 177.584 0.023 0.000 1.062 45 A CA -0.110 51.942 52.037 0.025 0.000 0.686 45 A CB 2.125 21.139 19.000 0.022 0.000 1.285 45 A HN 0.522 nan 8.150 nan 0.000 0.403 46 G N -0.603 108.214 108.800 0.029 0.000 2.672 46 G HA2 0.821 4.781 3.960 -0.000 0.000 0.292 46 G HA3 0.821 4.781 3.960 -0.000 0.000 0.292 46 G C -0.832 174.086 174.900 0.029 0.000 1.375 46 G CA 0.032 45.148 45.100 0.026 0.000 0.890 46 G HN 2.052 nan 8.290 nan 0.000 0.476 47 V N -1.526 118.402 119.914 0.024 0.000 2.914 47 V HA 1.010 5.130 4.120 -0.000 0.000 0.314 47 V C -0.626 175.481 176.094 0.021 0.000 1.084 47 V CA -1.320 60.993 62.300 0.022 0.000 0.963 47 V CB 1.838 33.671 31.823 0.017 0.000 1.025 47 V HN 1.266 nan 8.190 nan 0.000 0.432 48 R N 0.693 121.206 120.500 0.020 0.000 2.651 48 R HA 0.570 4.910 4.340 -0.000 0.000 0.278 48 R C -1.556 174.752 176.300 0.014 0.000 1.010 48 R CA -0.379 55.732 56.100 0.018 0.000 0.896 48 R CB 1.757 32.070 30.300 0.022 0.000 1.211 48 R HN 0.720 nan 8.270 nan 0.000 0.456 49 D N 2.548 122.956 120.400 0.012 0.000 2.363 49 D HA 0.059 4.699 4.640 -0.000 0.000 0.263 49 D C -0.516 175.789 176.300 0.009 0.000 1.258 49 D CA 0.276 54.282 54.000 0.010 0.000 0.907 49 D CB 0.904 41.709 40.800 0.009 0.000 1.107 49 D HN 0.353 nan 8.370 nan 0.000 0.495 50 K N 2.030 122.434 120.400 0.008 0.000 2.366 50 K HA -0.019 4.301 4.320 -0.000 0.000 0.272 50 K C 0.109 176.712 176.600 0.005 0.000 1.151 50 K CA 0.044 56.334 56.287 0.006 0.000 1.173 50 K CB -0.074 32.429 32.500 0.005 0.000 0.853 50 K HN 0.400 nan 8.250 nan 0.000 0.473 51 S N 2.207 117.910 115.700 0.005 0.000 2.647 51 S HA 0.217 4.687 4.470 -0.000 0.000 0.284 51 S C 0.794 175.395 174.600 0.003 0.000 1.134 51 S CA 0.074 58.277 58.200 0.004 0.000 1.027 51 S CB 0.718 63.921 63.200 0.005 0.000 1.180 51 S HN 0.691 nan 8.310 nan 0.000 0.521 52 D N 0.188 120.589 120.400 0.002 0.000 2.240 52 D HA -0.114 4.526 4.640 -0.000 0.000 0.206 52 D C -0.259 176.041 176.300 -0.000 0.000 0.963 52 D CA 0.215 54.215 54.000 0.001 0.000 0.863 52 D CB -0.898 39.902 40.800 0.000 0.000 0.973 52 D HN 0.609 nan 8.370 nan 0.000 0.501 53 N N 2.677 121.377 118.700 0.001 0.000 2.605 53 N HA -0.020 4.720 4.740 -0.000 0.000 0.282 53 N C 0.517 176.027 175.510 -0.001 0.000 1.206 53 N CA -0.077 52.973 53.050 -0.000 0.000 1.074 53 N CB 0.477 38.965 38.487 0.001 0.000 1.434 53 N HN 0.131 nan 8.380 nan 0.000 0.506 54 N N 1.425 120.123 118.700 -0.003 0.000 2.021 54 N HA -0.160 4.579 4.740 -0.000 0.000 0.198 54 N C 1.758 177.264 175.510 -0.008 0.000 1.041 54 N CA 1.125 54.172 53.050 -0.006 0.000 0.862 54 N CB -0.270 38.211 38.487 -0.009 0.000 1.048 54 N HN 0.221 nan 8.380 nan 0.000 0.427 55 V N 2.599 122.507 119.914 -0.011 0.000 2.220 55 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 55 V C 2.567 178.657 176.094 -0.006 0.000 1.056 55 V CA 1.698 63.989 62.300 -0.015 0.000 1.016 55 V CB -0.868 30.946 31.823 -0.015 0.000 0.639 55 V HN 0.290 nan 8.190 nan 0.000 0.446 56 L N 0.012 121.236 121.223 0.001 0.000 2.081 56 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 56 L C 2.402 179.282 176.870 0.017 0.000 1.080 56 L CA 1.829 56.676 54.840 0.011 0.000 0.754 56 L CB -1.089 40.975 42.059 0.009 0.000 0.893 56 L HN 0.426 nan 8.230 nan 0.000 0.433 57 D N 0.347 120.753 120.400 0.011 0.000 2.117 57 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 57 D C 2.156 178.470 176.300 0.023 0.000 0.987 57 D CA 1.646 55.655 54.000 0.015 0.000 0.829 57 D CB -0.294 40.511 40.800 0.009 0.000 0.961 57 D HN 0.395 nan 8.370 nan 0.000 0.460 58 G N 1.425 110.233 108.800 0.013 0.000 2.404 58 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 58 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 58 G C 1.693 176.625 174.900 0.052 0.000 1.174 58 G CA 0.155 45.263 45.100 0.013 0.000 0.780 58 G HN 0.143 nan 8.290 nan 0.000 0.537 59 I N 1.061 121.659 120.570 0.047 0.000 2.151 59 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 59 I C 2.926 179.130 176.117 0.144 0.000 1.080 59 I CA 1.067 62.430 61.300 0.105 0.000 1.339 59 I CB -1.176 36.863 38.000 0.065 0.000 1.039 59 I HN 0.043 nan 8.210 nan 0.000 0.409 60 V N 1.410 121.374 119.914 0.083 0.000 2.307 60 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 60 V C 2.710 178.846 176.094 0.070 0.000 1.045 60 V CA 1.949 64.287 62.300 0.064 0.000 1.024 60 V CB -0.919 30.928 31.823 0.040 0.000 0.651 60 V HN 0.547 nan 8.190 nan 0.000 0.449 61 S N -0.051 115.695 115.700 0.078 0.000 2.370 61 S HA -0.327 4.143 4.470 -0.000 0.000 0.226 61 S C 2.020 176.688 174.600 0.112 0.000 1.033 61 S CA 1.966 60.211 58.200 0.075 0.000 1.011 61 S CB -0.895 62.343 63.200 0.064 0.000 0.852 61 S HN 0.603 nan 8.310 nan 0.000 0.457 62 Y N 2.720 123.014 120.300 -0.009 0.000 2.128 62 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 62 Y C 2.094 177.983 175.900 -0.019 0.000 1.154 62 Y CA 1.666 59.757 58.100 -0.015 0.000 1.149 62 Y CB -1.112 37.337 38.460 -0.019 0.000 0.976 62 Y HN 0.331 nan 8.280 nan 0.000 0.505 63 D N -0.778 119.608 120.400 -0.022 0.000 2.104 63 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 63 D C 2.186 178.431 176.300 -0.092 0.000 0.994 63 D CA 1.606 55.532 54.000 -0.123 0.000 0.830 63 D CB -0.033 40.751 40.800 -0.026 0.000 0.959 63 D HN 0.285 nan 8.370 nan 0.000 0.452 64 R N -0.034 120.451 120.500 -0.025 0.000 2.148 64 R HA -0.004 4.336 4.340 -0.000 0.000 0.227 64 R C 2.164 178.454 176.300 -0.017 0.000 1.103 64 R CA 0.968 57.065 56.100 -0.006 0.000 0.983 64 R CB -0.186 30.122 30.300 0.014 0.000 0.874 64 R HN 0.171 nan 8.270 nan 0.000 0.451 65 A N 1.552 124.352 122.820 -0.034 0.000 1.872 65 A HA -0.135 4.184 4.320 -0.000 0.000 0.214 65 A C 1.919 179.451 177.584 -0.086 0.000 1.187 65 A CA 0.945 52.962 52.037 -0.034 0.000 0.614 65 A CB -0.218 18.782 19.000 0.000 0.000 0.826 65 A HN 0.261 nan 8.150 nan 0.000 0.442 66 E N -0.161 119.922 120.200 -0.195 0.000 2.058 66 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 66 E C 2.153 178.652 176.600 -0.168 0.000 0.997 66 E CA 1.915 58.163 56.400 -0.253 0.000 0.801 66 E CB -0.473 28.975 29.700 -0.420 0.000 0.746 66 E HN 0.808 nan 8.360 nan 0.000 0.450 67 T N 0.118 114.613 114.554 -0.098 0.000 2.881 67 T HA -0.137 4.212 4.350 -0.000 0.000 0.270 67 T C 1.044 175.823 174.700 0.132 0.000 1.068 67 T CA 0.578 62.726 62.100 0.080 0.000 1.131 67 T CB -0.106 68.828 68.868 0.109 0.000 0.871 67 T HN -0.028 nan 8.240 nan 0.000 0.479 68 K N 1.471 121.900 120.400 0.049 0.000 2.382 68 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 68 K C 0.491 177.124 176.600 0.056 0.000 1.009 68 K CA -0.305 56.011 56.287 0.047 0.000 0.970 68 K CB 0.252 32.765 32.500 0.023 0.000 0.934 68 K HN 0.118 nan 8.250 nan 0.000 0.479 69 N N 0.665 119.398 118.700 0.055 0.000 1.276 69 N HA -0.331 4.409 4.740 -0.000 0.000 0.137 69 N C -0.666 174.892 175.510 0.079 0.000 0.642 69 N CA 1.944 55.026 53.050 0.052 0.000 0.986 69 N CB -1.551 36.956 38.487 0.034 0.000 1.277 69 N HN 0.786 nan 8.380 nan 0.000 0.495 70 A N 1.073 123.930 122.820 0.062 0.000 2.496 70 A HA 0.153 4.473 4.320 -0.000 0.000 0.278 70 A C -0.259 177.387 177.584 0.102 0.000 1.137 70 A CA 0.143 52.225 52.037 0.075 0.000 0.805 70 A CB -1.121 17.904 19.000 0.041 0.000 1.077 70 A HN 0.441 nan 8.150 nan 0.000 0.513 71 Y N 4.261 124.561 120.300 0.000 0.000 2.537 71 Y HA 0.359 4.909 4.550 -0.000 0.000 0.339 71 Y C 0.707 176.601 175.900 -0.011 0.000 1.066 71 Y CA -0.143 57.953 58.100 -0.007 0.000 1.357 71 Y CB 0.362 38.826 38.460 0.007 0.000 1.175 71 Y HN 0.664 nan 8.280 nan 0.000 0.525 72 I N 4.479 124.763 120.570 -0.477 0.000 3.158 72 I HA 0.489 4.659 4.170 -0.000 0.000 0.344 72 I C 1.114 176.815 176.117 -0.693 0.000 1.459 72 I CA -0.520 60.512 61.300 -0.446 0.000 0.956 72 I CB -0.170 37.688 38.000 -0.237 0.000 1.793 72 I HN 0.764 nan 8.210 nan 0.000 0.522 73 G N 2.508 110.422 108.800 -1.477 0.000 3.552 73 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.233 73 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.233 73 G C 0.460 175.097 174.900 -0.438 0.000 0.923 73 G CA 0.515 44.942 45.100 -1.121 0.000 0.826 73 G HN 0.744 nan 8.290 nan 0.000 1.237 74 Q N 0.123 119.775 119.800 -0.246 0.000 3.159 74 Q HA 0.351 4.691 4.340 -0.000 0.000 0.280 74 Q C -0.832 175.075 176.000 -0.156 0.000 1.403 74 Q CA -0.238 55.473 55.803 -0.153 0.000 0.957 74 Q CB 0.020 28.705 28.738 -0.090 0.000 1.729 74 Q HN 0.220 nan 8.270 nan 0.000 0.551 75 I N 1.078 121.545 120.570 -0.170 0.000 2.412 75 I HA 0.123 4.293 4.170 -0.000 0.000 0.296 75 I C -0.051 176.020 176.117 -0.077 0.000 0.987 75 I CA -0.720 60.503 61.300 -0.129 0.000 1.180 75 I CB 1.597 39.506 38.000 -0.151 0.000 1.340 75 I HN 0.248 nan 8.210 nan 0.000 0.455 76 N N 7.159 125.830 118.700 -0.048 0.000 2.406 76 N HA 0.247 4.987 4.740 -0.000 0.000 0.251 76 N C -0.627 174.881 175.510 -0.003 0.000 1.069 76 N CA -0.145 52.896 53.050 -0.014 0.000 0.947 76 N CB 1.094 39.572 38.487 -0.014 0.000 1.111 76 N HN 0.547 nan 8.380 nan 0.000 0.497 77 M N 2.439 122.056 119.600 0.028 0.000 2.113 77 M HA 0.193 4.673 4.480 -0.000 0.000 0.352 77 M C -0.458 175.864 176.300 0.036 0.000 1.170 77 M CA -0.176 55.147 55.300 0.038 0.000 1.053 77 M CB 0.474 33.126 32.600 0.087 0.000 1.601 77 M HN 0.292 nan 8.290 nan 0.000 0.459 78 T N 2.733 117.297 114.554 0.017 0.000 2.902 78 T HA 0.511 4.860 4.350 -0.000 0.000 0.280 78 T C -0.324 174.380 174.700 0.007 0.000 0.992 78 T CA -0.569 61.537 62.100 0.010 0.000 1.015 78 T CB 1.259 70.132 68.868 0.007 0.000 1.044 78 T HN 0.664 nan 8.240 nan 0.000 0.520 79 T N 1.147 115.701 114.554 -0.001 0.000 2.812 79 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 79 T C -0.547 174.145 174.700 -0.013 0.000 0.990 79 T CA -0.784 61.312 62.100 -0.007 0.000 0.960 79 T CB 1.499 70.359 68.868 -0.012 0.000 0.948 79 T HN 0.820 nan 8.240 nan 0.000 0.438 80 A N 2.469 125.276 122.820 -0.021 0.000 2.413 80 A HA 0.983 5.303 4.320 -0.000 0.000 0.307 80 A C -0.069 177.499 177.584 -0.026 0.000 1.087 80 A CA -0.759 51.263 52.037 -0.025 0.000 0.750 80 A CB 1.450 20.427 19.000 -0.039 0.000 1.296 80 A HN 1.105 nan 8.150 nan 0.000 0.423 81 S N 0.000 115.687 115.700 -0.022 0.000 0.000 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 81 S CA 0.000 58.188 58.200 -0.020 0.000 0.000 81 S CB 0.000 63.190 63.200 -0.016 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000