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 3hxa_1_B DATA FIRST_RESID 5 DATA SEQUENCE AHRLSAEERD QLLPNLRAVG WNELEGRDAI FKQFHFKDFN RAFGFMSRVA DATA SEQUENCE LQAEKLDHHP EWFNVYNKVH ITLSTHECAG LSERDINLAS FIEQVAVSM 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.567 177.584 -0.029 0.000 1.274 5 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 5 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 6 H N 1.454 120.504 119.070 -0.033 0.000 2.667 6 H HA 0.817 5.373 4.556 -0.000 0.000 0.353 6 H C -0.044 175.271 175.328 -0.022 0.000 1.072 6 H CA -0.461 55.574 56.048 -0.023 0.000 1.214 6 H CB 1.008 30.757 29.762 -0.022 0.000 1.600 6 H HN 0.954 nan 8.280 nan 0.000 0.527 7 R N 1.574 122.067 120.500 -0.012 0.000 2.640 7 R HA 0.136 4.475 4.340 -0.000 0.000 0.270 7 R C -0.059 176.234 176.300 -0.011 0.000 1.024 7 R CA -0.219 55.876 56.100 -0.008 0.000 1.085 7 R CB 0.371 30.672 30.300 0.001 0.000 0.963 7 R HN 0.581 nan 8.270 nan 0.000 0.426 8 L N 2.530 123.746 121.223 -0.012 0.000 2.490 8 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 8 L C 0.971 177.837 176.870 -0.007 0.000 1.201 8 L CA 0.056 54.888 54.840 -0.014 0.000 0.869 8 L CB 0.445 42.495 42.059 -0.015 0.000 1.123 8 L HN 0.757 nan 8.230 nan 0.000 0.484 9 S N 2.008 117.703 115.700 -0.008 0.000 2.603 9 S HA 0.328 4.798 4.470 -0.000 0.000 0.268 9 S C 1.174 175.773 174.600 -0.002 0.000 1.317 9 S CA -0.298 57.900 58.200 -0.004 0.000 1.012 9 S CB 1.613 64.810 63.200 -0.006 0.000 0.926 9 S HN 0.697 nan 8.310 nan 0.000 0.539 10 A N 1.340 124.161 122.820 0.001 0.000 1.948 10 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 10 A C 2.356 179.941 177.584 0.001 0.000 1.177 10 A CA 2.252 54.290 52.037 0.003 0.000 0.636 10 A CB -1.966 17.036 19.000 0.004 0.000 0.815 10 A HN 1.199 nan 8.150 nan 0.000 0.449 11 E N 0.078 120.277 120.200 -0.001 0.000 2.106 11 E HA -0.200 4.149 4.350 -0.000 0.000 0.192 11 E C 1.752 178.350 176.600 -0.004 0.000 0.984 11 E CA 1.421 57.820 56.400 -0.002 0.000 0.806 11 E CB -0.721 28.977 29.700 -0.003 0.000 0.750 11 E HN 0.869 nan 8.360 nan 0.000 0.458 12 E N -0.256 119.940 120.200 -0.007 0.000 2.107 12 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 12 E C 2.487 179.081 176.600 -0.009 0.000 0.982 12 E CA 0.806 57.200 56.400 -0.011 0.000 0.809 12 E CB -0.075 29.616 29.700 -0.015 0.000 0.756 12 E HN 0.407 nan 8.360 nan 0.000 0.459 13 R N 0.945 121.442 120.500 -0.005 0.000 2.092 13 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 13 R C 1.619 177.921 176.300 0.003 0.000 1.119 13 R CA 1.190 57.290 56.100 -0.000 0.000 0.970 13 R CB -0.166 30.138 30.300 0.006 0.000 0.864 13 R HN 0.180 nan 8.270 nan 0.000 0.440 14 D N 0.407 120.809 120.400 0.004 0.000 2.269 14 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 14 D C 2.201 178.503 176.300 0.004 0.000 0.963 14 D CA 1.419 55.423 54.000 0.006 0.000 0.864 14 D CB 0.214 41.018 40.800 0.005 0.000 0.936 14 D HN 0.446 nan 8.370 nan 0.000 0.505 15 Q N 0.129 119.928 119.800 -0.001 0.000 2.297 15 Q HA 0.164 4.504 4.340 -0.000 0.000 0.203 15 Q C 2.218 178.215 176.000 -0.006 0.000 0.931 15 Q CA 0.224 56.025 55.803 -0.003 0.000 0.885 15 Q CB -0.296 28.439 28.738 -0.005 0.000 0.991 15 Q HN 0.284 nan 8.270 nan 0.000 0.498 16 L N -0.741 120.476 121.223 -0.011 0.000 2.470 16 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 16 L C 2.397 179.255 176.870 -0.021 0.000 1.071 16 L CA 0.223 55.051 54.840 -0.020 0.000 0.850 16 L CB 0.167 42.207 42.059 -0.031 0.000 1.040 16 L HN 0.250 nan 8.230 nan 0.000 0.475 17 L N 0.506 121.724 121.223 -0.008 0.000 2.095 17 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 17 L C -0.183 176.701 176.870 0.024 0.000 1.080 17 L CA 0.796 55.638 54.840 0.003 0.000 0.759 17 L CB -1.597 40.473 42.059 0.019 0.000 0.914 17 L HN 0.159 nan 8.230 nan 0.000 0.439 18 P HA -0.213 nan 4.420 nan 0.000 0.216 18 P C 0.794 178.117 177.300 0.038 0.000 1.154 18 P CA 1.667 64.785 63.100 0.031 0.000 0.865 18 P CB -0.173 31.539 31.700 0.021 0.000 0.789 19 N N -0.530 118.188 118.700 0.029 0.000 2.244 19 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 19 N C 1.950 177.499 175.510 0.065 0.000 1.016 19 N CA 0.811 53.883 53.050 0.037 0.000 0.866 19 N CB -0.847 37.654 38.487 0.023 0.000 0.980 19 N HN 0.234 nan 8.380 nan 0.000 0.430 20 L N 0.293 121.551 121.223 0.059 0.000 2.095 20 L HA 0.013 4.353 4.340 -0.000 0.000 0.204 20 L C 2.277 179.295 176.870 0.246 0.000 1.080 20 L CA 0.738 55.648 54.840 0.116 0.000 0.759 20 L CB -0.179 41.840 42.059 -0.067 0.000 0.914 20 L HN 0.069 nan 8.230 nan 0.000 0.439 21 R N 0.130 120.728 120.500 0.164 0.000 2.120 21 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 21 R C 2.287 178.646 176.300 0.100 0.000 1.123 21 R CA 1.168 57.358 56.100 0.149 0.000 0.975 21 R CB -0.395 29.965 30.300 0.100 0.000 0.866 21 R HN 0.320 nan 8.270 nan 0.000 0.446 22 A N 0.836 123.706 122.820 0.083 0.000 2.121 22 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 22 A C 1.872 179.482 177.584 0.044 0.000 1.154 22 A CA 1.335 53.403 52.037 0.051 0.000 0.679 22 A CB -0.052 18.973 19.000 0.042 0.000 0.795 22 A HN 0.248 nan 8.150 nan 0.000 0.458 23 V N -5.305 114.658 119.914 0.082 0.000 3.319 23 V HA 0.644 4.764 4.120 -0.000 0.000 0.317 23 V C 0.997 177.062 176.094 -0.048 0.000 1.411 23 V CA 0.542 62.869 62.300 0.045 0.000 1.112 23 V CB -0.521 31.367 31.823 0.108 0.000 1.031 23 V HN 1.163 nan 8.190 nan 0.000 0.448 24 G N -0.887 107.882 108.800 -0.052 0.000 2.255 24 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.196 24 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.196 24 G C -0.331 174.423 174.900 -0.243 0.000 0.998 24 G CA -0.310 44.659 45.100 -0.218 0.000 0.656 24 G HN 0.491 nan 8.290 nan 0.000 0.490 25 W N 1.459 122.718 121.300 -0.068 0.000 2.272 25 W HA 0.668 5.328 4.660 0.000 0.000 0.318 25 W C 0.322 176.855 176.519 0.024 0.000 1.255 25 W CA -0.072 57.263 57.345 -0.018 0.000 1.200 25 W CB 0.618 30.094 29.460 0.026 0.000 1.170 25 W HN 0.179 nan 8.180 nan 0.000 0.549 26 N N 1.293 120.169 118.700 0.293 0.000 2.264 26 N HA 0.202 4.942 4.740 -0.000 0.000 0.288 26 N C -1.280 174.374 175.510 0.242 0.000 1.094 26 N CA -1.098 52.082 53.050 0.216 0.000 0.817 26 N CB 1.835 40.409 38.487 0.146 0.000 1.604 26 N HN 0.369 nan 8.380 nan 0.000 0.473 27 E N 0.972 121.275 120.200 0.171 0.000 2.383 27 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 27 E C -0.355 176.316 176.600 0.119 0.000 1.050 27 E CA -0.142 56.346 56.400 0.147 0.000 0.896 27 E CB 1.057 30.817 29.700 0.099 0.000 0.982 27 E HN 0.276 nan 8.360 nan 0.000 0.424 28 L N 1.974 123.261 121.223 0.107 0.000 2.399 28 L HA 0.138 4.478 4.340 -0.000 0.000 0.266 28 L C 1.793 178.684 176.870 0.035 0.000 1.114 28 L CA -0.072 54.801 54.840 0.055 0.000 0.804 28 L CB 0.746 42.834 42.059 0.048 0.000 1.146 28 L HN 0.833 nan 8.230 nan 0.000 0.451 29 E N 2.122 122.328 120.200 0.011 0.000 1.999 29 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 29 E C 1.624 178.231 176.600 0.012 0.000 0.995 29 E CA 1.085 57.491 56.400 0.009 0.000 0.825 29 E CB -1.025 28.673 29.700 -0.003 0.000 0.777 29 E HN 0.923 nan 8.360 nan 0.000 0.459 30 G N 0.050 108.853 108.800 0.005 0.000 3.332 30 G HA2 0.338 4.298 3.960 -0.000 0.000 0.242 30 G HA3 0.338 4.298 3.960 -0.000 0.000 0.242 30 G C 0.456 175.366 174.900 0.017 0.000 1.276 30 G CA 0.453 45.558 45.100 0.009 0.000 0.988 30 G HN 0.349 nan 8.290 nan 0.000 0.517 31 R N -0.270 120.245 120.500 0.025 0.000 2.604 31 R HA 0.126 4.466 4.340 -0.000 0.000 0.261 31 R C -2.089 174.240 176.300 0.048 0.000 1.080 31 R CA -0.728 55.394 56.100 0.036 0.000 0.917 31 R CB 1.197 31.521 30.300 0.040 0.000 1.252 31 R HN 0.021 nan 8.270 nan 0.000 0.456 32 D N 2.557 122.986 120.400 0.049 0.000 2.508 32 D HA 0.449 5.089 4.640 -0.000 0.000 0.224 32 D C -1.330 175.013 176.300 0.072 0.000 1.171 32 D CA 0.466 54.498 54.000 0.053 0.000 1.006 32 D CB 0.478 41.303 40.800 0.041 0.000 1.073 32 D HN 0.652 nan 8.370 nan 0.000 0.513 33 A N 2.486 125.363 122.820 0.094 0.000 2.612 33 A HA 0.640 4.959 4.320 -0.000 0.000 0.293 33 A C -0.777 176.917 177.584 0.183 0.000 1.075 33 A CA -0.896 51.219 52.037 0.131 0.000 0.680 33 A CB 0.892 19.977 19.000 0.141 0.000 1.279 33 A HN 0.399 nan 8.150 nan 0.000 0.411 34 I N -1.643 119.074 120.570 0.244 0.000 2.562 34 I HA 0.935 5.105 4.170 -0.000 0.000 0.301 34 I C -0.842 175.635 176.117 0.600 0.000 1.003 34 I CA -0.768 60.757 61.300 0.375 0.000 1.127 34 I CB 1.839 40.031 38.000 0.319 0.000 1.304 34 I HN 0.657 nan 8.210 nan 0.000 0.446 35 F N 4.267 124.463 119.950 0.411 0.000 2.588 35 F HA 0.720 5.247 4.527 -0.000 0.000 0.310 35 F C -1.119 174.639 175.800 -0.070 0.000 1.082 35 F CA -0.553 57.593 58.000 0.243 0.000 0.929 35 F CB 1.892 40.961 39.000 0.115 0.000 1.254 35 F HN 0.706 nan 8.300 nan 0.000 0.455 36 K N 4.110 123.679 120.400 -1.384 0.000 2.557 36 K HA 0.347 4.667 4.320 -0.000 0.000 0.261 36 K C -1.913 173.836 176.600 -1.418 0.000 0.932 36 K CA -0.653 54.725 56.287 -1.515 0.000 0.829 36 K CB 2.045 33.258 32.500 -2.146 0.000 1.358 36 K HN 0.821 nan 8.250 nan 0.000 0.430 37 Q N 2.749 121.873 119.800 -1.127 0.000 2.256 37 Q HA 0.410 4.750 4.340 -0.000 0.000 0.257 37 Q C -1.147 174.454 176.000 -0.665 0.000 0.936 37 Q CA -0.652 54.736 55.803 -0.692 0.000 0.903 37 Q CB 1.357 29.732 28.738 -0.604 0.000 1.263 37 Q HN 0.316 nan 8.270 nan 0.000 0.440 38 F N 0.921 120.754 119.950 -0.196 0.000 2.495 38 F HA 0.299 4.826 4.527 -0.000 0.000 0.327 38 F C 0.101 175.682 175.800 -0.365 0.000 1.103 38 F CA -0.748 57.014 58.000 -0.396 0.000 0.949 38 F CB 1.507 40.204 39.000 -0.505 0.000 1.142 38 F HN 0.495 nan 8.300 nan 0.000 0.457 39 H N 4.509 123.268 119.070 -0.519 0.000 2.860 39 H HA 0.406 4.962 4.556 -0.000 0.000 0.312 39 H C -1.558 173.454 175.328 -0.526 0.000 0.995 39 H CA -0.817 55.021 56.048 -0.350 0.000 1.311 39 H CB 0.558 30.215 29.762 -0.176 0.000 1.478 39 H HN 0.473 nan 8.280 nan 0.000 0.508 40 F N 2.488 122.382 119.950 -0.094 0.000 2.461 40 F HA 0.284 4.811 4.527 -0.000 0.000 0.332 40 F C 1.979 177.745 175.800 -0.055 0.000 1.073 40 F CA -0.822 57.142 58.000 -0.059 0.000 1.017 40 F CB 1.066 39.973 39.000 -0.155 0.000 1.301 40 F HN 0.374 nan 8.300 nan 0.000 0.492 41 K N -0.633 119.882 120.400 0.192 0.000 2.103 41 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 41 K C -0.553 176.079 176.600 0.052 0.000 1.052 41 K CA 1.499 57.866 56.287 0.132 0.000 0.945 41 K CB -0.025 32.545 32.500 0.116 0.000 0.722 41 K HN 0.816 nan 8.250 nan 0.000 0.443 42 D N -3.007 117.355 120.400 -0.063 0.000 2.759 42 D HA -0.025 4.615 4.640 -0.000 0.000 0.321 42 D C 0.239 176.271 176.300 -0.447 0.000 1.267 42 D CA -0.749 53.066 54.000 -0.309 0.000 0.933 42 D CB -0.295 40.477 40.800 -0.048 0.000 1.431 42 D HN -0.109 nan 8.370 nan 0.000 0.504 43 F N 0.644 120.124 119.950 -0.783 0.000 2.206 43 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 43 F C 1.832 177.512 175.800 -0.200 0.000 1.090 43 F CA 1.509 59.229 58.000 -0.466 0.000 1.323 43 F CB -0.233 38.586 39.000 -0.301 0.000 1.028 43 F HN 0.446 nan 8.300 nan 0.000 0.492 44 N N 0.989 119.607 118.700 -0.136 0.000 2.061 44 N HA -0.243 4.497 4.740 -0.000 0.000 0.193 44 N C 2.008 177.365 175.510 -0.255 0.000 1.030 44 N CA 1.800 54.753 53.050 -0.163 0.000 0.856 44 N CB -0.172 38.291 38.487 -0.040 0.000 1.023 44 N HN 0.368 nan 8.380 nan 0.000 0.424 45 R N 0.297 120.645 120.500 -0.253 0.000 2.062 45 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 45 R C 2.448 178.355 176.300 -0.654 0.000 1.128 45 R CA 1.203 57.099 56.100 -0.340 0.000 0.960 45 R CB -0.390 29.785 30.300 -0.209 0.000 0.855 45 R HN 0.235 nan 8.270 nan 0.000 0.432 46 A N 0.783 123.195 122.820 -0.680 0.000 1.908 46 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 46 A C 1.945 179.204 177.584 -0.542 0.000 1.181 46 A CA 1.258 52.840 52.037 -0.757 0.000 0.627 46 A CB -0.592 18.243 19.000 -0.276 0.000 0.818 46 A HN 0.326 nan 8.150 nan 0.000 0.445 47 F N 0.805 120.277 119.950 -0.797 0.000 2.259 47 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 47 F C 2.323 177.859 175.800 -0.440 0.000 1.088 47 F CA 0.923 58.489 58.000 -0.724 0.000 1.358 47 F CB -0.518 37.822 39.000 -1.100 0.000 1.040 47 F HN 0.217 nan 8.300 nan 0.000 0.505 48 G N -0.372 108.205 108.800 -0.371 0.000 2.422 48 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 48 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 48 G C 1.713 176.441 174.900 -0.288 0.000 1.146 48 G CA 0.828 45.761 45.100 -0.278 0.000 0.769 48 G HN 0.473 nan 8.290 nan 0.000 0.547 49 F N 1.006 120.648 119.950 -0.514 0.000 2.102 49 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 49 F C 2.735 178.346 175.800 -0.315 0.000 1.105 49 F CA 1.722 59.459 58.000 -0.439 0.000 1.239 49 F CB -0.063 38.506 39.000 -0.719 0.000 0.991 49 F HN 0.072 nan 8.300 nan 0.000 0.474 50 M N -0.090 119.176 119.600 -0.555 0.000 2.117 50 M HA -0.222 4.257 4.480 -0.000 0.000 0.262 50 M C 2.308 178.333 176.300 -0.459 0.000 1.065 50 M CA 1.826 56.751 55.300 -0.625 0.000 1.114 50 M CB -0.573 31.432 32.600 -0.993 0.000 1.361 50 M HN 0.132 nan 8.290 nan 0.000 0.408 51 S N 0.210 115.530 115.700 -0.633 0.000 2.359 51 S HA -0.138 4.331 4.470 -0.000 0.000 0.224 51 S C 1.850 176.335 174.600 -0.192 0.000 1.035 51 S CA 1.298 59.258 58.200 -0.401 0.000 1.018 51 S CB -0.358 62.629 63.200 -0.355 0.000 0.876 51 S HN 0.436 nan 8.310 nan 0.000 0.448 52 R N 0.350 120.746 120.500 -0.173 0.000 2.096 52 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 52 R C 2.201 178.519 176.300 0.029 0.000 1.127 52 R CA 1.152 57.227 56.100 -0.042 0.000 0.968 52 R CB -0.528 29.759 30.300 -0.021 0.000 0.861 52 R HN 0.255 nan 8.270 nan 0.000 0.440 53 V N 0.913 120.777 119.914 -0.083 0.000 2.427 53 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 53 V C 2.408 178.425 176.094 -0.129 0.000 1.051 53 V CA 1.819 64.077 62.300 -0.070 0.000 1.048 53 V CB -0.584 31.095 31.823 -0.240 0.000 0.666 53 V HN 0.384 nan 8.190 nan 0.000 0.456 54 A N -0.055 122.745 122.820 -0.032 0.000 1.902 54 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 54 A C 2.221 179.756 177.584 -0.083 0.000 1.181 54 A CA 1.779 53.808 52.037 -0.012 0.000 0.623 54 A CB -0.530 18.511 19.000 0.068 0.000 0.818 54 A HN 0.494 nan 8.150 nan 0.000 0.443 55 L N -1.249 119.922 121.223 -0.087 0.000 2.017 55 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 55 L C 2.886 179.643 176.870 -0.189 0.000 1.073 55 L CA 1.849 56.629 54.840 -0.100 0.000 0.745 55 L CB -0.450 41.569 42.059 -0.067 0.000 0.894 55 L HN 0.471 nan 8.230 nan 0.000 0.432 56 Q N -0.032 119.587 119.800 -0.302 0.000 2.119 56 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 56 Q C 2.170 177.915 176.000 -0.425 0.000 0.972 56 Q CA 1.701 57.190 55.803 -0.523 0.000 0.847 56 Q CB -0.172 27.889 28.738 -1.128 0.000 0.903 56 Q HN 0.438 nan 8.270 nan 0.000 0.433 57 A N 0.413 123.000 122.820 -0.388 0.000 1.908 57 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 57 A C 1.966 179.245 177.584 -0.507 0.000 1.181 57 A CA 1.705 53.440 52.037 -0.504 0.000 0.627 57 A CB -0.529 18.157 19.000 -0.523 0.000 0.818 57 A HN 0.359 nan 8.150 nan 0.000 0.445 58 E N -0.404 119.635 120.200 -0.268 0.000 2.152 58 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 58 E C 1.990 178.514 176.600 -0.127 0.000 0.983 58 E CA 1.125 57.453 56.400 -0.120 0.000 0.818 58 E CB -0.220 29.464 29.700 -0.028 0.000 0.758 58 E HN 0.746 nan 8.360 nan 0.000 0.467 59 K N 0.713 121.012 120.400 -0.169 0.000 2.057 59 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 59 K C 1.998 178.508 176.600 -0.150 0.000 1.050 59 K CA 0.814 57.011 56.287 -0.149 0.000 0.935 59 K CB 0.038 32.429 32.500 -0.182 0.000 0.715 59 K HN 0.070 nan 8.250 nan 0.000 0.439 60 L N 0.312 121.416 121.223 -0.198 0.000 2.529 60 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 60 L C 0.154 176.949 176.870 -0.125 0.000 1.113 60 L CA 0.149 54.889 54.840 -0.165 0.000 0.861 60 L CB -0.158 41.785 42.059 -0.192 0.000 1.012 60 L HN 0.306 nan 8.230 nan 0.000 0.461 61 D N 0.529 120.836 120.400 -0.156 0.000 2.689 61 D HA -0.290 4.349 4.640 -0.000 0.000 0.237 61 D C -0.220 176.056 176.300 -0.038 0.000 1.148 61 D CA 0.771 54.726 54.000 -0.075 0.000 0.656 61 D CB -1.065 39.746 40.800 0.018 0.000 1.050 61 D HN 0.470 nan 8.370 nan 0.000 0.426 62 H N -0.017 118.811 119.070 -0.404 0.000 3.018 62 H HA 0.523 5.079 4.556 -0.000 0.000 0.334 62 H C -1.055 173.982 175.328 -0.485 0.000 0.983 62 H CA -0.626 55.262 56.048 -0.266 0.000 1.363 62 H CB 0.689 30.332 29.762 -0.199 0.000 1.668 62 H HN 0.187 nan 8.280 nan 0.000 0.513 63 H N 4.550 123.372 119.070 -0.414 0.000 2.529 63 H HA 0.406 4.962 4.556 -0.000 0.000 0.348 63 H C -2.123 172.905 175.328 -0.500 0.000 1.152 63 H CA -1.829 53.974 56.048 -0.410 0.000 1.202 63 H CB 1.168 30.773 29.762 -0.261 0.000 1.562 63 H HN 0.515 nan 8.280 nan 0.000 0.515 64 P HA 0.167 nan 4.420 nan 0.000 0.279 64 P C -0.850 176.249 177.300 -0.335 0.000 1.252 64 P CA -0.690 62.122 63.100 -0.481 0.000 0.811 64 P CB 1.464 32.680 31.700 -0.807 0.000 1.035 65 E N 1.476 121.644 120.200 -0.053 0.000 2.073 65 E HA 0.301 4.651 4.350 -0.000 0.000 0.269 65 E C -0.837 175.979 176.600 0.360 0.000 0.917 65 E CA -0.446 56.041 56.400 0.145 0.000 0.757 65 E CB 0.531 30.332 29.700 0.170 0.000 1.111 65 E HN 0.410 nan 8.360 nan 0.000 0.410 66 W N 3.302 124.736 121.300 0.223 0.000 3.033 66 W HA 0.620 5.280 4.660 0.000 0.000 0.336 66 W C -1.870 174.839 176.519 0.317 0.000 1.173 66 W CA -2.193 55.322 57.345 0.282 0.000 1.185 66 W CB -0.126 29.468 29.460 0.223 0.000 1.425 66 W HN 0.291 nan 8.180 nan 0.000 0.536 67 F N 3.417 123.585 119.950 0.362 0.000 2.532 67 F HA 0.571 5.098 4.527 -0.000 0.000 0.321 67 F C -0.694 175.131 175.800 0.042 0.000 1.089 67 F CA -0.632 57.462 58.000 0.155 0.000 0.926 67 F CB 1.520 40.613 39.000 0.156 0.000 1.168 67 F HN 0.540 nan 8.300 nan 0.000 0.459 68 N N 4.598 122.753 118.700 -0.909 0.000 2.235 68 N HA 0.584 5.324 4.740 -0.000 0.000 0.293 68 N C -2.429 172.612 175.510 -0.783 0.000 1.083 68 N CA -0.426 52.259 53.050 -0.609 0.000 0.801 68 N CB 2.562 40.878 38.487 -0.285 0.000 1.559 68 N HN 0.664 nan 8.380 nan 0.000 0.472 69 V N 5.624 125.323 119.914 -0.357 0.000 2.559 69 V HA 0.338 4.458 4.120 -0.000 0.000 0.289 69 V C -0.209 175.933 176.094 0.081 0.000 1.036 69 V CA -0.130 62.078 62.300 -0.153 0.000 0.887 69 V CB -0.021 31.785 31.823 -0.030 0.000 1.022 69 V HN 0.956 nan 8.190 nan 0.000 0.442 70 Y N 5.624 125.897 120.300 -0.044 0.000 2.817 70 Y HA -0.412 4.138 4.550 -0.000 0.000 0.471 70 Y C 1.492 177.525 175.900 0.222 0.000 1.142 70 Y CA 2.786 60.920 58.100 0.056 0.000 2.725 70 Y CB -0.780 37.670 38.460 -0.017 0.000 1.169 70 Y HN 0.872 nan 8.280 nan 0.000 0.619 71 N N 2.036 120.602 118.700 -0.224 0.000 2.398 71 N HA 0.084 4.824 4.740 -0.000 0.000 0.188 71 N C -0.679 174.809 175.510 -0.036 0.000 1.122 71 N CA 0.819 53.732 53.050 -0.227 0.000 0.866 71 N CB -0.098 38.201 38.487 -0.314 0.000 0.970 71 N HN 0.545 nan 8.380 nan 0.000 0.462 72 K N 0.265 120.680 120.400 0.025 0.000 2.182 72 K HA 0.564 4.884 4.320 -0.000 0.000 0.262 72 K C -1.109 175.574 176.600 0.137 0.000 0.957 72 K CA -0.781 55.552 56.287 0.077 0.000 0.842 72 K CB 2.817 35.361 32.500 0.074 0.000 1.099 72 K HN -0.198 nan 8.250 nan 0.000 0.438 73 V N 3.035 123.130 119.914 0.302 0.000 2.569 73 V HA 0.234 4.354 4.120 -0.000 0.000 0.301 73 V C -0.930 175.537 176.094 0.621 0.000 1.044 73 V CA -0.891 61.634 62.300 0.376 0.000 0.874 73 V CB 1.331 33.438 31.823 0.472 0.000 1.002 73 V HN 0.797 nan 8.190 nan 0.000 0.424 74 H N 5.031 124.352 119.070 0.417 0.000 2.466 74 H HA 0.687 5.243 4.556 -0.000 0.000 0.338 74 H C -0.892 174.689 175.328 0.423 0.000 1.091 74 H CA -0.758 55.496 56.048 0.343 0.000 1.207 74 H CB 2.262 32.319 29.762 0.493 0.000 1.466 74 H HN 0.474 nan 8.280 nan 0.000 0.493 75 I N 2.607 123.371 120.570 0.325 0.000 2.498 75 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 75 I C -0.343 176.019 176.117 0.410 0.000 1.032 75 I CA -0.470 61.088 61.300 0.430 0.000 1.073 75 I CB 2.239 40.546 38.000 0.511 0.000 1.251 75 I HN 0.510 nan 8.210 nan 0.000 0.426 76 T N 6.907 121.754 114.554 0.488 0.000 2.807 76 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 76 T C -0.460 174.434 174.700 0.323 0.000 0.993 76 T CA -0.500 61.894 62.100 0.489 0.000 0.970 76 T CB 1.381 70.507 68.868 0.429 0.000 0.950 76 T HN 0.273 nan 8.240 nan 0.000 0.441 77 L N 2.258 123.668 121.223 0.311 0.000 2.386 77 L HA 0.850 5.190 4.340 -0.000 0.000 0.271 77 L C -0.121 176.833 176.870 0.141 0.000 0.993 77 L CA -0.684 54.252 54.840 0.161 0.000 0.819 77 L CB 2.089 44.216 42.059 0.112 0.000 1.294 77 L HN 0.647 nan 8.230 nan 0.000 0.414 78 S N 0.497 116.264 115.700 0.110 0.000 2.565 78 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 78 S C -1.178 173.525 174.600 0.171 0.000 1.144 78 S CA -0.458 57.818 58.200 0.126 0.000 0.849 78 S CB 2.061 65.321 63.200 0.100 0.000 1.103 78 S HN 0.528 nan 8.310 nan 0.000 0.455 79 T N 3.129 117.786 114.554 0.172 0.000 2.753 79 T HA 0.465 4.815 4.350 -0.000 0.000 0.297 79 T C 1.493 176.259 174.700 0.110 0.000 0.981 79 T CA 0.397 62.618 62.100 0.203 0.000 0.956 79 T CB 0.656 69.580 68.868 0.094 0.000 0.936 79 T HN 0.850 nan 8.240 nan 0.000 0.463 80 H N 2.011 121.144 119.070 0.105 0.000 2.321 80 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 80 H C 2.006 177.363 175.328 0.049 0.000 1.087 80 H CA 2.196 58.282 56.048 0.064 0.000 1.319 80 H CB -0.540 29.255 29.762 0.055 0.000 1.379 80 H HN 0.803 nan 8.280 nan 0.000 0.501 81 E N 0.007 120.238 120.200 0.051 0.000 2.065 81 E HA -0.192 4.158 4.350 -0.000 0.000 0.201 81 E C 2.085 178.698 176.600 0.021 0.000 1.016 81 E CA 2.212 58.630 56.400 0.030 0.000 0.818 81 E CB -0.370 29.343 29.700 0.022 0.000 0.749 81 E HN 0.882 nan 8.360 nan 0.000 0.453 82 C N -1.234 118.078 119.300 0.020 0.000 2.884 82 C HA 0.776 5.236 4.460 -0.000 0.000 0.287 82 C C 0.874 175.876 174.990 0.020 0.000 1.310 82 C CA -0.356 58.670 59.018 0.013 0.000 1.725 82 C CB -0.687 27.055 27.740 0.003 0.000 2.060 82 C HN 0.419 nan 8.230 nan 0.000 0.618 83 A N -0.059 122.778 122.820 0.029 0.000 2.362 83 A HA 0.336 4.656 4.320 -0.000 0.000 0.290 83 A C 0.899 178.503 177.584 0.033 0.000 1.441 83 A CA 1.513 53.570 52.037 0.032 0.000 0.743 83 A CB -1.571 17.444 19.000 0.025 0.000 1.125 83 A HN 2.689 nan 8.150 nan 0.000 0.378 84 G N -1.475 107.350 108.800 0.041 0.000 2.343 84 G HA2 0.493 4.452 3.960 -0.000 0.000 0.289 84 G HA3 0.493 4.452 3.960 -0.000 0.000 0.289 84 G C -0.646 174.279 174.900 0.043 0.000 1.295 84 G CA -0.602 44.522 45.100 0.041 0.000 0.869 84 G HN 1.053 nan 8.290 nan 0.000 0.522 85 L N 1.348 122.593 121.223 0.036 0.000 2.453 85 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 85 L C 1.083 177.951 176.870 -0.003 0.000 1.182 85 L CA 0.306 55.161 54.840 0.025 0.000 0.858 85 L CB 1.045 43.117 42.059 0.021 0.000 1.120 85 L HN 0.903 nan 8.230 nan 0.000 0.474 86 S N 0.299 115.982 115.700 -0.029 0.000 2.720 86 S HA 0.500 4.970 4.470 -0.000 0.000 0.287 86 S C 0.637 175.180 174.600 -0.095 0.000 1.168 86 S CA -0.111 58.051 58.200 -0.064 0.000 0.832 86 S CB 1.510 64.658 63.200 -0.087 0.000 1.166 86 S HN 0.567 nan 8.310 nan 0.000 0.493 87 E N 0.501 120.638 120.200 -0.105 0.000 2.204 87 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 87 E C 1.902 178.406 176.600 -0.160 0.000 0.990 87 E CA 1.619 57.953 56.400 -0.110 0.000 0.821 87 E CB -0.865 28.779 29.700 -0.093 0.000 0.750 87 E HN 0.683 nan 8.360 nan 0.000 0.477 88 R N 0.329 120.677 120.500 -0.253 0.000 2.081 88 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 88 R C 2.118 178.236 176.300 -0.304 0.000 1.131 88 R CA 1.565 57.406 56.100 -0.432 0.000 0.960 88 R CB -0.160 29.587 30.300 -0.920 0.000 0.856 88 R HN 0.470 nan 8.270 nan 0.000 0.436 89 D N 0.618 120.917 120.400 -0.168 0.000 2.117 89 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 89 D C 1.981 178.208 176.300 -0.121 0.000 0.982 89 D CA 0.956 54.953 54.000 -0.005 0.000 0.828 89 D CB -0.011 40.809 40.800 0.033 0.000 0.967 89 D HN 0.107 nan 8.370 nan 0.000 0.464 90 I N 1.942 122.433 120.570 -0.131 0.000 2.226 90 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 90 I C 1.979 178.022 176.117 -0.125 0.000 1.100 90 I CA 0.968 62.179 61.300 -0.147 0.000 1.374 90 I CB -1.078 36.860 38.000 -0.104 0.000 1.057 90 I HN -0.006 nan 8.210 nan 0.000 0.413 91 N N 0.943 119.584 118.700 -0.098 0.000 2.084 91 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 91 N C 1.932 177.430 175.510 -0.020 0.000 1.030 91 N CA 1.008 54.022 53.050 -0.060 0.000 0.849 91 N CB -0.550 37.889 38.487 -0.081 0.000 1.012 91 N HN 0.219 nan 8.380 nan 0.000 0.423 92 L N 1.317 122.519 121.223 -0.034 0.000 2.093 92 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 92 L C 2.129 179.014 176.870 0.025 0.000 1.085 92 L CA 1.324 56.171 54.840 0.012 0.000 0.755 92 L CB -0.906 41.167 42.059 0.024 0.000 0.904 92 L HN 0.118 nan 8.230 nan 0.000 0.435 93 A N -1.618 121.115 122.820 -0.146 0.000 1.877 93 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 93 A C 2.536 180.073 177.584 -0.078 0.000 1.186 93 A CA 1.975 53.806 52.037 -0.343 0.000 0.620 93 A CB -1.173 17.291 19.000 -0.893 0.000 0.822 93 A HN 0.511 nan 8.150 nan 0.000 0.443 94 S N -1.652 114.017 115.700 -0.052 0.000 2.368 94 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 94 S C 1.756 176.414 174.600 0.096 0.000 1.030 94 S CA 1.626 59.843 58.200 0.028 0.000 0.999 94 S CB -0.522 62.686 63.200 0.013 0.000 0.844 94 S HN 0.574 nan 8.310 nan 0.000 0.459 95 F N 1.858 121.808 119.950 -0.002 0.000 2.102 95 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 95 F C 1.861 177.697 175.800 0.060 0.000 1.105 95 F CA 1.482 59.488 58.000 0.009 0.000 1.239 95 F CB -0.402 38.576 39.000 -0.037 0.000 0.991 95 F HN 0.204 nan 8.300 nan 0.000 0.474 96 I N 0.297 120.991 120.570 0.207 0.000 2.194 96 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 96 I C 2.316 178.598 176.117 0.275 0.000 1.093 96 I CA 1.346 62.778 61.300 0.219 0.000 1.355 96 I CB -0.510 37.721 38.000 0.386 0.000 1.046 96 I HN 0.160 nan 8.210 nan 0.000 0.413 97 E N 0.553 120.937 120.200 0.307 0.000 2.110 97 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 97 E C 2.161 178.845 176.600 0.139 0.000 0.988 97 E CA 1.186 57.775 56.400 0.315 0.000 0.804 97 E CB -0.264 29.609 29.700 0.289 0.000 0.745 97 E HN 0.608 nan 8.360 nan 0.000 0.458 98 Q N 0.109 119.901 119.800 -0.013 0.000 2.084 98 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 98 Q C 2.339 178.272 176.000 -0.112 0.000 0.978 98 Q CA 1.401 57.142 55.803 -0.104 0.000 0.844 98 Q CB -0.013 28.579 28.738 -0.242 0.000 0.898 98 Q HN 0.113 nan 8.270 nan 0.000 0.426 99 V N 0.761 120.572 119.914 -0.171 0.000 2.379 99 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 99 V C 2.256 178.467 176.094 0.194 0.000 1.044 99 V CA 1.655 63.929 62.300 -0.043 0.000 1.036 99 V CB -1.007 30.768 31.823 -0.081 0.000 0.664 99 V HN 0.384 nan 8.190 nan 0.000 0.453 100 A N 0.955 123.963 122.820 0.313 0.000 1.908 100 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 100 A C 2.374 180.073 177.584 0.191 0.000 1.181 100 A CA 2.303 54.501 52.037 0.267 0.000 0.627 100 A CB -0.896 18.285 19.000 0.302 0.000 0.818 100 A HN 0.710 nan 8.150 nan 0.000 0.445 101 V N -1.045 118.952 119.914 0.138 0.000 2.867 101 V HA -0.151 3.968 4.120 -0.000 0.000 0.260 101 V C 2.163 178.300 176.094 0.071 0.000 1.099 101 V CA 2.370 64.722 62.300 0.087 0.000 1.122 101 V CB -1.232 30.629 31.823 0.063 0.000 0.708 101 V HN 0.721 nan 8.190 nan 0.000 0.490 102 S N -0.865 114.879 115.700 0.073 0.000 2.501 102 S HA 0.243 4.713 4.470 -0.000 0.000 0.220 102 S C 1.048 175.688 174.600 0.066 0.000 0.997 102 S CA 0.003 58.233 58.200 0.051 0.000 0.919 102 S CB -0.267 62.949 63.200 0.027 0.000 0.778 102 S HN 0.470 nan 8.310 nan 0.000 0.523 103 M N 0.000 119.670 119.600 0.117 0.000 2.572 103 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 103 M CA 0.000 55.386 55.300 0.144 0.000 0.988 103 M CB 0.000 32.707 32.600 0.179 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411