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 3g7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE APLTITNRcH FTVWPAVALV LAQGGGGTEL HPGASWSLDT PVIGSQYIWG DATA SEQUENCE RTGcSFDRAG KGRcQTGDcG GSSLTcGGNP AVPTTMAEVS VLQGNYTYGV DATA SEQUENCE TSTLKGFNVP MNLKcSSGDA LPcRKAGcDV VQPYAKScSA AGSRLQIVFc DATA SEQUENCE P 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 2 P HA 0.188 nan 4.420 nan 0.000 0.226 2 P C 0.248 177.415 177.300 -0.221 0.000 1.161 2 P CA 0.428 63.470 63.100 -0.097 0.000 0.804 2 P CB 0.264 31.960 31.700 -0.006 0.000 0.829 3 L N 0.322 121.404 121.223 -0.234 0.000 2.322 3 L HA 0.549 4.888 4.340 -0.003 0.000 0.281 3 L C -1.059 175.662 176.870 -0.249 0.000 1.014 3 L CA -0.105 54.562 54.840 -0.288 0.000 0.815 3 L CB 2.035 43.909 42.059 -0.308 0.000 1.247 3 L HN -0.272 nan 8.230 nan 0.000 0.421 4 T N 6.062 120.485 114.554 -0.219 0.000 2.879 4 T HA 0.579 4.927 4.350 -0.003 0.000 0.290 4 T C -0.466 174.159 174.700 -0.126 0.000 0.993 4 T CA -0.135 61.872 62.100 -0.154 0.000 0.975 4 T CB 1.003 69.803 68.868 -0.114 0.000 0.981 4 T HN 0.407 nan 8.240 nan 0.000 0.439 5 I N 2.985 123.527 120.570 -0.046 0.000 2.355 5 I HA 0.368 4.536 4.170 -0.003 0.000 0.288 5 I C 0.141 176.320 176.117 0.103 0.000 0.999 5 I CA -0.415 60.901 61.300 0.027 0.000 1.163 5 I CB 1.502 39.596 38.000 0.155 0.000 1.316 5 I HN 0.524 nan 8.210 nan 0.000 0.454 6 T N 4.294 118.871 114.554 0.038 0.000 2.823 6 T HA 0.271 4.619 4.350 -0.003 0.000 0.279 6 T C -0.249 174.537 174.700 0.143 0.000 0.998 6 T CA -0.651 61.485 62.100 0.059 0.000 0.994 6 T CB 1.210 70.073 68.868 -0.009 0.000 0.960 6 T HN 0.398 nan 8.240 nan 0.000 0.448 7 N N 1.633 120.407 118.700 0.124 0.000 2.485 7 N HA 0.232 4.970 4.740 -0.003 0.000 0.243 7 N C 0.484 175.982 175.510 -0.020 0.000 0.987 7 N CA -0.568 52.545 53.050 0.105 0.000 0.940 7 N CB 0.559 39.042 38.487 -0.006 0.000 1.122 7 N HN 0.421 nan 8.380 nan 0.000 0.509 8 R N 1.698 122.176 120.500 -0.037 0.000 2.427 8 R HA 0.268 4.607 4.340 -0.003 0.000 0.262 8 R C -0.107 176.023 176.300 -0.283 0.000 0.943 8 R CA -0.295 55.730 56.100 -0.127 0.000 1.081 8 R CB -0.134 30.113 30.300 -0.087 0.000 1.166 8 R HN 0.519 nan 8.270 nan 0.000 0.534 9 c N 0.307 118.683 118.600 -0.373 0.000 2.580 9 c HA 0.150 4.718 4.570 -0.003 0.000 0.371 9 c C 1.659 175.336 174.090 -0.687 0.000 1.308 9 c CA -0.722 55.181 56.329 -0.710 0.000 2.428 9 c CB 0.488 42.302 42.510 -1.160 0.000 2.529 9 c HN 0.486 nan 8.230 nan 0.000 0.657 10 H N 0.127 118.896 119.070 -0.501 0.000 2.543 10 H HA 0.159 4.713 4.556 -0.003 0.000 0.269 10 H C 0.095 175.352 175.328 -0.117 0.000 1.005 10 H CA 0.581 56.501 56.048 -0.213 0.000 1.146 10 H CB -0.282 29.451 29.762 -0.049 0.000 1.353 10 H HN 0.670 nan 8.280 nan 0.000 0.595 11 F N -1.599 118.398 119.950 0.078 0.000 2.593 11 F HA 0.499 5.024 4.527 -0.003 0.000 0.320 11 F C 0.210 175.979 175.800 -0.051 0.000 1.060 11 F CA -1.588 56.434 58.000 0.037 0.000 0.940 11 F CB 0.526 39.557 39.000 0.051 0.000 1.268 11 F HN -0.380 nan 8.300 nan 0.000 0.475 12 T N 2.515 117.161 114.554 0.154 0.000 2.853 12 T HA 0.438 4.786 4.350 -0.003 0.000 0.298 12 T C 0.006 174.624 174.700 -0.137 0.000 0.978 12 T CA -0.405 61.572 62.100 -0.205 0.000 1.152 12 T CB 0.654 69.225 68.868 -0.496 0.000 0.914 12 T HN 0.783 nan 8.240 nan 0.000 0.539 13 V N 0.925 120.649 119.914 -0.316 0.000 2.815 13 V HA 0.651 4.769 4.120 -0.003 0.000 0.314 13 V C -1.003 174.840 176.094 -0.419 0.000 1.064 13 V CA -1.264 60.906 62.300 -0.218 0.000 0.952 13 V CB 1.991 33.627 31.823 -0.311 0.000 1.020 13 V HN 0.918 nan 8.190 nan 0.000 0.439 14 W N 2.995 124.175 121.300 -0.201 0.000 2.351 14 W HA 0.439 5.097 4.660 -0.003 0.000 0.320 14 W C -2.654 173.737 176.519 -0.214 0.000 0.947 14 W CA -1.870 55.368 57.345 -0.178 0.000 1.565 14 W CB 1.546 30.959 29.460 -0.078 0.000 1.409 14 W HN 0.502 nan 8.180 nan 0.000 0.399 15 P HA 0.152 nan 4.420 nan 0.000 0.269 15 P C -0.461 176.778 177.300 -0.101 0.000 1.209 15 P CA 0.393 63.480 63.100 -0.022 0.000 0.776 15 P CB 1.143 32.983 31.700 0.233 0.000 0.876 16 A N 2.540 125.138 122.820 -0.371 0.000 2.359 16 A HA 0.598 4.917 4.320 -0.003 0.000 0.303 16 A C -1.161 176.057 177.584 -0.609 0.000 1.066 16 A CA -0.574 51.101 52.037 -0.603 0.000 0.730 16 A CB 1.113 19.401 19.000 -1.187 0.000 1.211 16 A HN 0.289 nan 8.150 nan 0.000 0.439 17 V N 1.413 121.209 119.914 -0.198 0.000 2.448 17 V HA 0.798 4.916 4.120 -0.003 0.000 0.295 17 V C 0.241 176.344 176.094 0.015 0.000 1.025 17 V CA -0.111 62.148 62.300 -0.069 0.000 0.859 17 V CB 1.343 33.159 31.823 -0.012 0.000 0.988 17 V HN 1.385 nan 8.190 nan 0.000 0.431 18 A N 4.941 127.862 122.820 0.167 0.000 2.398 18 A HA 0.855 5.173 4.320 -0.003 0.000 0.301 18 A C -0.986 176.733 177.584 0.225 0.000 1.041 18 A CA -0.614 51.574 52.037 0.253 0.000 0.711 18 A CB 1.130 20.381 19.000 0.420 0.000 1.240 18 A HN 0.693 nan 8.150 nan 0.000 0.420 19 L N 1.990 123.284 121.223 0.118 0.000 2.483 19 L HA 0.106 4.444 4.340 -0.003 0.000 0.276 19 L C 2.063 178.950 176.870 0.027 0.000 1.213 19 L CA 0.609 55.471 54.840 0.037 0.000 0.843 19 L CB 0.560 42.635 42.059 0.026 0.000 1.107 19 L HN 0.796 nan 8.230 nan 0.000 0.487 20 V N 0.512 120.358 119.914 -0.112 0.000 2.594 20 V HA -0.151 3.967 4.120 -0.003 0.000 0.253 20 V C 1.304 177.417 176.094 0.033 0.000 1.069 20 V CA 1.486 63.692 62.300 -0.156 0.000 1.082 20 V CB -0.667 30.970 31.823 -0.310 0.000 0.680 20 V HN 0.687 nan 8.190 nan 0.000 0.469 21 L N 0.360 121.599 121.223 0.025 0.000 2.808 21 L HA 0.642 4.981 4.340 -0.003 0.000 0.246 21 L C 0.953 177.856 176.870 0.055 0.000 1.153 21 L CA 0.276 55.142 54.840 0.044 0.000 0.956 21 L CB -0.007 42.066 42.059 0.023 0.000 1.270 21 L HN 0.349 nan 8.230 nan 0.000 0.528 22 A N -0.388 122.475 122.820 0.070 0.000 2.312 22 A HA 0.403 4.721 4.320 -0.003 0.000 0.328 22 A C 0.778 178.415 177.584 0.088 0.000 1.158 22 A CA -0.390 51.689 52.037 0.070 0.000 0.821 22 A CB 1.117 20.158 19.000 0.067 0.000 1.170 22 A HN 0.254 nan 8.150 nan 0.000 0.490 23 Q N 0.664 120.507 119.800 0.072 0.000 2.124 23 Q HA 0.013 4.351 4.340 -0.003 0.000 0.202 23 Q C 1.041 177.098 176.000 0.094 0.000 0.977 23 Q CA 1.667 57.514 55.803 0.074 0.000 0.850 23 Q CB -0.002 28.768 28.738 0.054 0.000 0.901 23 Q HN 0.889 nan 8.270 nan 0.000 0.429 24 G N -1.688 107.171 108.800 0.097 0.000 3.086 24 G HA2 0.667 4.625 3.960 -0.003 0.000 0.282 24 G HA3 0.667 4.625 3.960 -0.003 0.000 0.282 24 G C -0.927 174.050 174.900 0.129 0.000 1.343 24 G CA -0.194 44.973 45.100 0.112 0.000 0.895 24 G HN 0.262 nan 8.290 nan 0.000 0.557 25 G N -2.374 106.498 108.800 0.120 0.000 2.682 25 G HA2 0.742 4.701 3.960 -0.003 0.000 0.303 25 G HA3 0.742 4.701 3.960 -0.003 0.000 0.303 25 G C -0.747 174.203 174.900 0.084 0.000 1.341 25 G CA 0.252 45.419 45.100 0.112 0.000 0.784 25 G HN 1.417 nan 8.290 nan 0.000 0.497 26 G N -2.197 106.661 108.800 0.096 0.000 2.658 26 G HA2 0.929 4.887 3.960 -0.003 0.000 0.292 26 G HA3 0.929 4.887 3.960 -0.003 0.000 0.292 26 G C -0.288 174.707 174.900 0.158 0.000 1.320 26 G CA 0.111 45.286 45.100 0.125 0.000 0.933 26 G HN 1.734 nan 8.290 nan 0.000 0.476 27 G N -1.970 106.869 108.800 0.064 0.000 2.490 27 G HA2 0.681 4.639 3.960 -0.003 0.000 0.308 27 G HA3 0.681 4.639 3.960 -0.003 0.000 0.308 27 G C -1.238 173.267 174.900 -0.659 0.000 1.286 27 G CA 0.539 45.520 45.100 -0.199 0.000 0.825 27 G HN 1.058 nan 8.290 nan 0.000 0.479 28 T N -1.244 112.818 114.554 -0.821 0.000 2.754 28 T HA 0.588 4.936 4.350 -0.003 0.000 0.296 28 T C -1.598 172.848 174.700 -0.424 0.000 1.205 28 T CA -0.390 61.274 62.100 -0.727 0.000 1.009 28 T CB 1.832 69.930 68.868 -1.284 0.000 1.368 28 T HN 0.662 nan 8.240 nan 0.000 0.509 29 E N 1.743 121.673 120.200 -0.450 0.000 2.134 29 E HA 0.508 4.856 4.350 -0.003 0.000 0.278 29 E C -1.188 174.992 176.600 -0.700 0.000 0.959 29 E CA -0.499 55.441 56.400 -0.767 0.000 0.783 29 E CB 0.600 29.985 29.700 -0.525 0.000 1.095 29 E HN 0.442 nan 8.360 nan 0.000 0.399 30 L N 5.547 126.309 121.223 -0.769 0.000 2.318 30 L HA 0.338 4.676 4.340 -0.003 0.000 0.277 30 L C -0.384 176.178 176.870 -0.514 0.000 1.008 30 L CA -0.800 53.751 54.840 -0.482 0.000 0.846 30 L CB 0.865 42.766 42.059 -0.265 0.000 1.220 30 L HN 0.694 nan 8.230 nan 0.000 0.423 31 H N 3.221 122.122 119.070 -0.281 0.000 2.757 31 H HA 0.087 4.642 4.556 -0.003 0.000 0.370 31 H C -2.116 173.119 175.328 -0.155 0.000 1.172 31 H CA -0.965 54.959 56.048 -0.208 0.000 1.426 31 H CB 0.050 29.727 29.762 -0.142 0.000 1.438 31 H HN 0.335 nan 8.280 nan 0.000 0.612 32 P HA -0.079 nan 4.420 nan 0.000 0.258 32 P C 0.792 178.081 177.300 -0.018 0.000 1.172 32 P CA 1.804 64.876 63.100 -0.047 0.000 0.762 32 P CB 0.272 31.963 31.700 -0.015 0.000 0.764 33 G N 2.121 110.898 108.800 -0.039 0.000 2.213 33 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.226 33 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.226 33 G C 0.356 175.251 174.900 -0.008 0.000 0.992 33 G CA -0.043 45.044 45.100 -0.022 0.000 0.632 33 G HN 0.837 nan 8.290 nan 0.000 0.511 34 A N 0.010 122.827 122.820 -0.004 0.000 2.302 34 A HA 0.861 5.179 4.320 -0.003 0.000 0.285 34 A C 0.460 178.059 177.584 0.025 0.000 1.105 34 A CA 0.796 52.838 52.037 0.009 0.000 0.816 34 A CB 1.015 20.020 19.000 0.009 0.000 1.067 34 A HN 1.071 nan 8.150 nan 0.000 0.489 35 S N -0.427 115.303 115.700 0.050 0.000 2.600 35 S HA 0.611 5.079 4.470 -0.003 0.000 0.300 35 S C -1.470 173.241 174.600 0.185 0.000 1.087 35 S CA -0.305 57.951 58.200 0.093 0.000 0.965 35 S CB 1.220 64.453 63.200 0.054 0.000 1.089 35 S HN 0.739 nan 8.310 nan 0.000 0.496 36 W N 2.523 123.805 121.300 -0.029 0.000 2.424 36 W HA 0.572 5.231 4.660 -0.002 0.000 0.318 36 W C -0.932 175.564 176.519 -0.038 0.000 1.016 36 W CA -1.145 56.181 57.345 -0.032 0.000 1.268 36 W CB 0.765 30.207 29.460 -0.030 0.000 1.297 36 W HN 0.505 nan 8.180 nan 0.000 0.428 37 S N 6.061 121.779 115.700 0.030 0.000 2.499 37 S HA 0.601 5.069 4.470 -0.003 0.000 0.275 37 S C -0.295 174.098 174.600 -0.346 0.000 1.257 37 S CA -0.343 57.772 58.200 -0.141 0.000 1.050 37 S CB 0.624 63.798 63.200 -0.044 0.000 0.937 37 S HN 0.419 nan 8.310 nan 0.000 0.490 38 L N 2.320 123.306 121.223 -0.395 0.000 2.341 38 L HA 0.534 4.873 4.340 -0.003 0.000 0.267 38 L C -0.344 176.375 176.870 -0.252 0.000 1.009 38 L CA -0.885 53.685 54.840 -0.449 0.000 0.819 38 L CB 1.810 43.478 42.059 -0.651 0.000 1.323 38 L HN 0.458 nan 8.230 nan 0.000 0.425 39 D N 0.755 121.039 120.400 -0.192 0.000 2.175 39 D HA 0.340 4.978 4.640 -0.003 0.000 0.248 39 D C -0.696 175.549 176.300 -0.092 0.000 1.047 39 D CA -0.067 53.868 54.000 -0.109 0.000 0.883 39 D CB 1.763 42.522 40.800 -0.069 0.000 1.180 39 D HN 0.533 nan 8.370 nan 0.000 0.438 40 T N 0.850 115.383 114.554 -0.035 0.000 2.859 40 T HA 0.664 5.013 4.350 -0.003 0.000 0.281 40 T C -2.135 172.586 174.700 0.035 0.000 1.005 40 T CA -1.433 60.675 62.100 0.013 0.000 1.025 40 T CB 1.547 70.492 68.868 0.127 0.000 0.977 40 T HN 0.204 nan 8.240 nan 0.000 0.458 41 P HA 0.191 nan 4.420 nan 0.000 0.274 41 P C 1.452 178.765 177.300 0.021 0.000 1.246 41 P CA -0.701 62.409 63.100 0.018 0.000 0.795 41 P CB 0.716 32.422 31.700 0.010 0.000 1.006 42 V N -1.002 118.913 119.914 0.002 0.000 2.626 42 V HA 0.074 4.193 4.120 -0.003 0.000 0.252 42 V C 1.218 177.301 176.094 -0.019 0.000 1.067 42 V CA 1.026 63.317 62.300 -0.014 0.000 1.081 42 V CB -0.891 30.921 31.823 -0.018 0.000 0.686 42 V HN 0.492 nan 8.190 nan 0.000 0.468 43 I N -0.908 119.658 120.570 -0.006 0.000 3.004 43 I HA 0.712 4.880 4.170 -0.003 0.000 0.305 43 I C -0.149 175.968 176.117 0.000 0.000 1.312 43 I CA 0.214 61.510 61.300 -0.007 0.000 0.992 43 I CB 1.899 39.892 38.000 -0.011 0.000 1.282 43 I HN 0.537 nan 8.210 nan 0.000 0.449 44 G N 2.985 111.783 108.800 -0.002 0.000 2.479 44 G HA2 0.157 4.115 3.960 -0.003 0.000 0.686 44 G HA3 0.157 4.115 3.960 -0.003 0.000 0.686 44 G C -1.281 173.613 174.900 -0.008 0.000 1.295 44 G CA -0.277 44.819 45.100 -0.007 0.000 0.922 44 G HN 1.113 nan 8.290 nan 0.000 0.582 45 S N -0.809 114.870 115.700 -0.035 0.000 2.568 45 S HA 0.868 5.336 4.470 -0.003 0.000 0.293 45 S C -0.654 173.887 174.600 -0.098 0.000 1.089 45 S CA -0.752 57.413 58.200 -0.058 0.000 0.945 45 S CB 2.506 65.653 63.200 -0.087 0.000 1.077 45 S HN 0.922 nan 8.310 nan 0.000 0.485 46 Q N 0.353 120.103 119.800 -0.084 0.000 2.372 46 Q HA 0.493 4.831 4.340 -0.003 0.000 0.273 46 Q C -1.818 174.178 176.000 -0.006 0.000 1.078 46 Q CA -0.713 55.063 55.803 -0.045 0.000 0.806 46 Q CB 1.877 30.622 28.738 0.011 0.000 1.332 46 Q HN 0.693 nan 8.270 nan 0.000 0.435 47 Y N 1.144 121.565 120.300 0.203 0.000 2.310 47 Y HA 0.515 5.063 4.550 -0.002 0.000 0.326 47 Y C -0.104 175.999 175.900 0.338 0.000 1.151 47 Y CA -0.644 57.642 58.100 0.310 0.000 1.195 47 Y CB 0.866 39.584 38.460 0.429 0.000 1.210 47 Y HN 0.425 nan 8.280 nan 0.000 0.483 48 I N 3.564 124.456 120.570 0.538 0.000 2.499 48 I HA 0.341 4.509 4.170 -0.003 0.000 0.288 48 I C -1.361 175.060 176.117 0.506 0.000 1.048 48 I CA -0.626 60.875 61.300 0.336 0.000 1.062 48 I CB 1.421 39.526 38.000 0.174 0.000 1.238 48 I HN 0.741 nan 8.210 nan 0.000 0.426 49 W N 4.750 126.211 121.300 0.270 0.000 3.118 49 W HA 0.861 5.519 4.660 -0.003 0.000 0.328 49 W C -0.875 175.824 176.519 0.301 0.000 1.239 49 W CA -1.187 56.328 57.345 0.283 0.000 1.176 49 W CB 0.756 30.309 29.460 0.155 0.000 1.433 49 W HN 0.531 nan 8.180 nan 0.000 0.562 50 G N 1.618 110.639 108.800 0.367 0.000 2.389 50 G HA2 0.745 4.704 3.960 -0.003 0.000 0.317 50 G HA3 0.745 4.704 3.960 -0.003 0.000 0.317 50 G C -1.170 173.787 174.900 0.095 0.000 1.137 50 G CA -1.305 43.708 45.100 -0.146 0.000 0.870 50 G HN 0.557 nan 8.290 nan 0.000 0.496 51 R N 0.152 120.697 120.500 0.075 0.000 2.599 51 R HA 0.635 4.973 4.340 -0.003 0.000 0.295 51 R C -0.348 176.079 176.300 0.213 0.000 0.963 51 R CA -0.729 55.476 56.100 0.175 0.000 0.883 51 R CB 2.122 32.547 30.300 0.209 0.000 1.171 51 R HN 0.670 nan 8.270 nan 0.000 0.450 52 T N -2.066 112.557 114.554 0.115 0.000 2.908 52 T HA 0.570 4.918 4.350 -0.003 0.000 0.290 52 T C 0.729 175.414 174.700 -0.025 0.000 1.034 52 T CA -0.253 61.927 62.100 0.132 0.000 1.010 52 T CB 1.878 70.723 68.868 -0.038 0.000 1.068 52 T HN 0.792 nan 8.240 nan 0.000 0.481 53 G N 0.582 109.376 108.800 -0.010 0.000 2.272 53 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.280 53 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.280 53 G C 0.151 174.766 174.900 -0.475 0.000 1.067 53 G CA -0.239 44.750 45.100 -0.185 0.000 0.902 53 G HN 1.092 nan 8.290 nan 0.000 0.500 54 c N 0.614 118.610 118.600 -1.006 0.000 2.325 54 c HA 0.736 5.305 4.570 -0.003 0.000 0.347 54 c C 1.020 174.317 174.090 -1.321 0.000 1.263 54 c CA -0.107 55.346 56.329 -1.459 0.000 1.806 54 c CB 0.958 42.159 42.510 -2.182 0.000 2.405 54 c HN 0.694 nan 8.230 nan 0.000 0.537 55 S N 3.058 118.075 115.700 -1.137 0.000 2.640 55 S HA 0.772 5.241 4.470 -0.003 0.000 0.320 55 S C -1.055 173.055 174.600 -0.818 0.000 1.097 55 S CA -0.385 57.371 58.200 -0.740 0.000 1.092 55 S CB -0.063 62.903 63.200 -0.390 0.000 0.988 55 S HN 0.482 nan 8.310 nan 0.000 0.470 56 F N 2.672 122.536 119.950 -0.144 0.000 2.546 56 F HA 0.437 4.962 4.527 -0.003 0.000 0.320 56 F C 0.581 176.354 175.800 -0.045 0.000 1.076 56 F CA -1.371 56.572 58.000 -0.096 0.000 0.928 56 F CB 1.353 40.293 39.000 -0.099 0.000 1.189 56 F HN 0.608 nan 8.300 nan 0.000 0.465 57 D N 0.384 120.884 120.400 0.167 0.000 2.469 57 D HA 0.283 4.922 4.640 -0.003 0.000 0.278 57 D C 1.236 177.585 176.300 0.081 0.000 1.231 57 D CA -0.622 53.432 54.000 0.091 0.000 1.075 57 D CB 0.611 41.443 40.800 0.054 0.000 1.121 57 D HN 0.610 nan 8.370 nan 0.000 0.571 58 R N -0.763 119.766 120.500 0.049 0.000 2.148 58 R HA -0.018 4.320 4.340 -0.003 0.000 0.227 58 R C 1.841 178.152 176.300 0.019 0.000 1.103 58 R CA 1.039 57.160 56.100 0.035 0.000 0.983 58 R CB -0.658 29.657 30.300 0.026 0.000 0.874 58 R HN 0.385 nan 8.270 nan 0.000 0.451 59 A N 1.420 124.250 122.820 0.016 0.000 1.841 59 A HA 0.132 4.450 4.320 -0.003 0.000 0.214 59 A C 1.269 178.836 177.584 -0.027 0.000 1.195 59 A CA 1.222 53.258 52.037 -0.001 0.000 0.611 59 A CB -0.608 18.393 19.000 0.002 0.000 0.835 59 A HN 0.513 nan 8.150 nan 0.000 0.443 60 G N -0.558 108.217 108.800 -0.043 0.000 2.732 60 G HA2 0.514 4.472 3.960 -0.003 0.000 0.295 60 G HA3 0.514 4.472 3.960 -0.003 0.000 0.295 60 G C -1.056 173.871 174.900 0.044 0.000 1.456 60 G CA -0.537 44.574 45.100 0.019 0.000 1.050 60 G HN 0.153 nan 8.290 nan 0.000 0.525 61 K N 0.307 120.750 120.400 0.072 0.000 2.168 61 K HA 0.787 5.105 4.320 -0.003 0.000 0.258 61 K C 0.704 177.436 176.600 0.220 0.000 1.010 61 K CA 1.055 57.406 56.287 0.106 0.000 0.929 61 K CB 1.430 33.962 32.500 0.054 0.000 0.998 61 K HN 1.124 nan 8.250 nan 0.000 0.479 62 G N 0.209 109.159 108.800 0.250 0.000 2.337 62 G HA2 0.259 4.218 3.960 -0.003 0.000 0.298 62 G HA3 0.259 4.218 3.960 -0.003 0.000 0.298 62 G C -1.783 173.189 174.900 0.121 0.000 1.335 62 G CA -0.920 44.257 45.100 0.129 0.000 0.875 62 G HN 0.505 nan 8.290 nan 0.000 0.579 63 R N -1.169 119.236 120.500 -0.159 0.000 2.795 63 R HA 0.701 5.039 4.340 -0.003 0.000 0.275 63 R C -0.772 175.331 176.300 -0.328 0.000 0.981 63 R CA -0.552 55.474 56.100 -0.123 0.000 0.917 63 R CB 1.768 32.017 30.300 -0.086 0.000 1.202 63 R HN 0.747 nan 8.270 nan 0.000 0.469 64 c N 1.825 120.294 118.600 -0.218 0.000 2.364 64 c HA 0.247 4.815 4.570 -0.003 0.000 0.356 64 c C 1.768 175.759 174.090 -0.166 0.000 1.201 64 c CA -0.502 55.664 56.329 -0.271 0.000 2.227 64 c CB 1.551 43.959 42.510 -0.169 0.000 2.387 64 c HN 0.915 nan 8.230 nan 0.000 0.546 65 Q N 0.499 120.195 119.800 -0.173 0.000 2.079 65 Q HA -0.066 4.272 4.340 -0.003 0.000 0.200 65 Q C 0.690 176.641 176.000 -0.082 0.000 0.974 65 Q CA 1.416 57.145 55.803 -0.124 0.000 0.840 65 Q CB 0.245 28.904 28.738 -0.133 0.000 0.898 65 Q HN 0.957 nan 8.270 nan 0.000 0.430 66 T N -4.737 109.780 114.554 -0.062 0.000 2.893 66 T HA 0.573 4.921 4.350 -0.003 0.000 0.293 66 T C 0.407 175.122 174.700 0.026 0.000 1.027 66 T CA -0.279 61.803 62.100 -0.030 0.000 0.988 66 T CB 1.808 70.654 68.868 -0.037 0.000 1.043 66 T HN 0.371 nan 8.240 nan 0.000 0.461 67 G N 1.748 110.563 108.800 0.025 0.000 2.160 67 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.251 67 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.251 67 G C -0.253 174.765 174.900 0.196 0.000 1.008 67 G CA 0.179 45.332 45.100 0.088 0.000 0.724 67 G HN 1.206 nan 8.290 nan 0.000 0.514 68 D N -0.493 119.962 120.400 0.092 0.000 2.401 68 D HA 0.382 5.020 4.640 -0.003 0.000 0.254 68 D C 0.484 176.856 176.300 0.119 0.000 1.192 68 D CA 0.125 54.193 54.000 0.112 0.000 0.885 68 D CB 0.440 41.261 40.800 0.034 0.000 1.147 68 D HN 0.276 nan 8.370 nan 0.000 0.478 69 c N 4.953 123.679 118.600 0.211 0.000 2.317 69 c HA 0.660 5.229 4.570 -0.003 0.000 0.306 69 c C 1.306 175.480 174.090 0.140 0.000 1.087 69 c CA 0.294 56.738 56.329 0.192 0.000 1.529 69 c CB -1.110 41.644 42.510 0.406 0.000 1.880 69 c HN 0.876 nan 8.230 nan 0.000 0.417 70 G N 4.485 113.336 108.800 0.084 0.000 2.233 70 G HA2 0.116 4.074 3.960 -0.003 0.000 0.270 70 G HA3 0.116 4.074 3.960 -0.003 0.000 0.270 70 G C 1.141 176.079 174.900 0.062 0.000 1.011 70 G CA 1.042 46.178 45.100 0.062 0.000 0.762 70 G HN 2.390 nan 8.290 nan 0.000 0.511 71 G N -1.116 107.741 108.800 0.094 0.000 2.512 71 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.254 71 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.254 71 G C 1.289 176.205 174.900 0.027 0.000 1.199 71 G CA 0.965 46.148 45.100 0.139 0.000 0.941 71 G HN 1.368 nan 8.290 nan 0.000 0.569 72 S N 0.519 116.117 115.700 -0.171 0.000 2.365 72 S HA -0.015 4.453 4.470 -0.003 0.000 0.225 72 S C 1.841 176.324 174.600 -0.195 0.000 1.039 72 S CA 2.098 60.038 58.200 -0.433 0.000 1.033 72 S CB -0.524 62.429 63.200 -0.411 0.000 0.887 72 S HN 1.964 nan 8.310 nan 0.000 0.447 73 S N 1.778 117.424 115.700 -0.090 0.000 2.416 73 S HA 0.340 4.808 4.470 -0.003 0.000 0.302 73 S C 0.032 174.641 174.600 0.015 0.000 1.120 73 S CA -0.430 57.750 58.200 -0.033 0.000 1.067 73 S CB 0.033 63.224 63.200 -0.014 0.000 1.057 73 S HN 0.267 nan 8.310 nan 0.000 0.518 74 L N 4.027 125.271 121.223 0.034 0.000 2.930 74 L HA 0.134 4.472 4.340 -0.003 0.000 0.250 74 L C 0.914 177.863 176.870 0.131 0.000 1.320 74 L CA -0.180 54.722 54.840 0.102 0.000 1.163 74 L CB -1.163 40.957 42.059 0.102 0.000 1.542 74 L HN 0.796 nan 8.230 nan 0.000 0.428 75 T N -4.939 109.671 114.554 0.093 0.000 2.767 75 T HA 0.339 4.688 4.350 -0.003 0.000 0.288 75 T C 0.565 175.314 174.700 0.083 0.000 0.963 75 T CA -0.827 61.326 62.100 0.088 0.000 1.019 75 T CB 1.854 70.757 68.868 0.058 0.000 0.923 75 T HN 0.168 nan 8.240 nan 0.000 0.468 76 c N 2.530 121.182 118.600 0.086 0.000 2.726 76 c HA 0.655 5.224 4.570 -0.003 0.000 0.380 76 c C 1.466 175.578 174.090 0.037 0.000 1.691 76 c CA 0.090 56.450 56.329 0.051 0.000 2.388 76 c CB 0.121 42.652 42.510 0.035 0.000 2.227 76 c HN 1.095 nan 8.230 nan 0.000 0.647 77 G N -0.985 107.847 108.800 0.052 0.000 2.461 77 G HA2 0.479 4.437 3.960 -0.003 0.000 0.323 77 G HA3 0.479 4.437 3.960 -0.003 0.000 0.323 77 G C 0.699 175.654 174.900 0.092 0.000 1.229 77 G CA 0.555 45.711 45.100 0.092 0.000 0.941 77 G HN 1.314 nan 8.290 nan 0.000 0.477 78 G N 1.546 110.411 108.800 0.109 0.000 2.179 78 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.260 78 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.260 78 G C 0.328 175.081 174.900 -0.245 0.000 0.977 78 G CA 0.194 45.322 45.100 0.047 0.000 0.641 78 G HN 0.733 nan 8.290 nan 0.000 0.533 79 N N 1.944 120.538 118.700 -0.178 0.000 3.112 79 N HA 0.349 5.088 4.740 -0.003 0.000 0.270 79 N C -2.488 172.873 175.510 -0.247 0.000 1.385 79 N CA -0.832 52.080 53.050 -0.230 0.000 0.986 79 N CB 1.563 39.976 38.487 -0.124 0.000 1.261 79 N HN 0.337 nan 8.380 nan 0.000 0.495 80 P HA 0.139 nan 4.420 nan 0.000 0.274 80 P C -0.240 176.917 177.300 -0.238 0.000 1.256 80 P CA -0.431 62.463 63.100 -0.343 0.000 0.795 80 P CB 0.837 32.131 31.700 -0.677 0.000 1.038 81 A N 1.312 124.048 122.820 -0.139 0.000 2.477 81 A HA 0.241 4.559 4.320 -0.003 0.000 0.246 81 A C 0.336 177.855 177.584 -0.108 0.000 1.078 81 A CA -0.394 51.583 52.037 -0.100 0.000 0.770 81 A CB -0.394 18.571 19.000 -0.059 0.000 1.011 81 A HN 0.361 nan 8.150 nan 0.000 0.494 82 V N 5.034 124.896 119.914 -0.088 0.000 2.655 82 V HA 0.221 4.339 4.120 -0.003 0.000 0.300 82 V C -1.431 174.637 176.094 -0.043 0.000 1.044 82 V CA -0.529 61.732 62.300 -0.065 0.000 1.095 82 V CB 0.296 32.089 31.823 -0.049 0.000 0.952 82 V HN 0.940 nan 8.190 nan 0.000 0.485 83 P HA 0.572 nan 4.420 nan 0.000 0.285 83 P C -0.745 176.528 177.300 -0.046 0.000 1.269 83 P CA -0.438 62.649 63.100 -0.022 0.000 0.844 83 P CB 1.854 33.566 31.700 0.019 0.000 1.094 84 T N -0.781 113.741 114.554 -0.052 0.000 3.047 84 T HA 0.334 4.683 4.350 -0.003 0.000 0.340 84 T C -1.111 173.576 174.700 -0.022 0.000 1.421 84 T CA -0.338 61.726 62.100 -0.059 0.000 1.090 84 T CB 0.660 69.448 68.868 -0.133 0.000 1.292 84 T HN 0.297 nan 8.240 nan 0.000 0.480 85 T N 5.817 120.381 114.554 0.018 0.000 2.794 85 T HA 0.454 4.802 4.350 -0.003 0.000 0.296 85 T C -0.070 174.730 174.700 0.166 0.000 0.949 85 T CA -0.519 61.638 62.100 0.095 0.000 1.101 85 T CB 0.366 69.280 68.868 0.077 0.000 0.905 85 T HN 0.447 nan 8.240 nan 0.000 0.516 86 M N 3.354 123.040 119.600 0.143 0.000 2.072 86 M HA 0.502 4.981 4.480 -0.003 0.000 0.331 86 M C -0.130 176.311 176.300 0.234 0.000 1.004 86 M CA -0.835 54.563 55.300 0.162 0.000 0.952 86 M CB 0.999 33.605 32.600 0.009 0.000 1.511 86 M HN 0.688 nan 8.290 nan 0.000 0.422 87 A N 3.548 126.547 122.820 0.299 0.000 2.305 87 A HA 0.650 4.968 4.320 -0.003 0.000 0.322 87 A C -0.286 177.495 177.584 0.328 0.000 1.187 87 A CA -0.479 51.718 52.037 0.266 0.000 0.825 87 A CB 1.077 20.196 19.000 0.199 0.000 1.164 87 A HN 0.731 nan 8.150 nan 0.000 0.498 88 E N 1.740 122.099 120.200 0.265 0.000 2.210 88 E HA 0.542 4.890 4.350 -0.003 0.000 0.266 88 E C -1.761 174.922 176.600 0.138 0.000 0.883 88 E CA -0.386 56.143 56.400 0.215 0.000 0.761 88 E CB 1.973 31.792 29.700 0.199 0.000 1.156 88 E HN 0.363 nan 8.360 nan 0.000 0.412 89 V N 3.030 122.999 119.914 0.091 0.000 2.443 89 V HA 0.296 4.414 4.120 -0.003 0.000 0.293 89 V C -0.368 175.765 176.094 0.065 0.000 1.021 89 V CA -0.656 61.700 62.300 0.093 0.000 0.848 89 V CB 1.880 33.735 31.823 0.054 0.000 0.998 89 V HN 0.572 nan 8.190 nan 0.000 0.424 90 S N 3.742 119.493 115.700 0.084 0.000 2.525 90 S HA 0.751 5.219 4.470 -0.003 0.000 0.290 90 S C -0.377 174.292 174.600 0.116 0.000 1.152 90 S CA -0.619 57.619 58.200 0.063 0.000 1.072 90 S CB 1.927 65.145 63.200 0.030 0.000 1.027 90 S HN 0.460 nan 8.310 nan 0.000 0.500 91 V N 3.632 123.598 119.914 0.086 0.000 2.540 91 V HA 0.476 4.594 4.120 -0.003 0.000 0.302 91 V C -0.424 175.665 176.094 -0.009 0.000 1.035 91 V CA -0.792 61.554 62.300 0.077 0.000 0.873 91 V CB 1.508 33.407 31.823 0.128 0.000 0.992 91 V HN 0.737 nan 8.190 nan 0.000 0.428 92 L N 3.385 124.568 121.223 -0.065 0.000 2.375 92 L HA 0.482 4.820 4.340 -0.003 0.000 0.268 92 L C 0.582 177.373 176.870 -0.131 0.000 1.058 92 L CA 0.091 54.882 54.840 -0.082 0.000 0.803 92 L CB 1.371 43.385 42.059 -0.075 0.000 1.212 92 L HN 0.689 nan 8.230 nan 0.000 0.451 93 Q N 3.074 122.816 119.800 -0.097 0.000 2.586 93 Q HA 0.123 4.461 4.340 -0.003 0.000 0.312 93 Q C 0.910 176.816 176.000 -0.157 0.000 1.165 93 Q CA 1.189 56.929 55.803 -0.104 0.000 1.065 93 Q CB -0.357 28.340 28.738 -0.067 0.000 1.054 93 Q HN 1.054 nan 8.270 nan 0.000 0.408 94 G N 3.547 112.201 108.800 -0.243 0.000 2.579 94 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.222 94 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.222 94 G C 0.205 174.774 174.900 -0.552 0.000 1.201 94 G CA -0.150 44.758 45.100 -0.320 0.000 0.710 94 G HN 0.614 nan 8.290 nan 0.000 0.516 95 N N 0.547 119.003 118.700 -0.408 0.000 2.529 95 N HA 0.540 5.278 4.740 -0.003 0.000 0.278 95 N C -1.170 174.119 175.510 -0.369 0.000 1.146 95 N CA 0.223 53.071 53.050 -0.337 0.000 0.980 95 N CB 0.696 39.096 38.487 -0.146 0.000 1.124 95 N HN 0.314 nan 8.380 nan 0.000 0.458 96 Y N -0.287 120.039 120.300 0.044 0.000 2.485 96 Y HA 0.341 4.890 4.550 -0.002 0.000 0.345 96 Y C 0.476 176.439 175.900 0.105 0.000 0.998 96 Y CA -0.909 57.239 58.100 0.080 0.000 1.059 96 Y CB 1.947 40.470 38.460 0.106 0.000 1.234 96 Y HN 0.385 nan 8.280 nan 0.000 0.461 97 T N -0.418 114.286 114.554 0.250 0.000 2.876 97 T HA 0.735 5.083 4.350 -0.003 0.000 0.289 97 T C -1.525 173.262 174.700 0.145 0.000 1.014 97 T CA -0.884 61.262 62.100 0.078 0.000 0.986 97 T CB 1.061 69.923 68.868 -0.010 0.000 1.021 97 T HN 0.501 nan 8.240 nan 0.000 0.458 98 Y N -0.306 119.999 120.300 0.009 0.000 2.386 98 Y HA 0.851 5.398 4.550 -0.004 0.000 0.334 98 Y C -0.174 175.711 175.900 -0.024 0.000 1.002 98 Y CA -1.436 56.660 58.100 -0.008 0.000 1.068 98 Y CB 1.301 39.740 38.460 -0.035 0.000 1.203 98 Y HN 1.074 nan 8.280 nan 0.000 0.443 99 G N 1.159 110.009 108.800 0.084 0.000 2.658 99 G HA2 0.721 4.680 3.960 -0.003 0.000 0.292 99 G HA3 0.721 4.680 3.960 -0.003 0.000 0.292 99 G C -1.986 173.004 174.900 0.149 0.000 1.320 99 G CA -1.333 43.798 45.100 0.051 0.000 0.933 99 G HN 0.965 nan 8.290 nan 0.000 0.476 100 V N -0.989 119.047 119.914 0.204 0.000 3.147 100 V HA 0.852 4.970 4.120 -0.003 0.000 0.299 100 V C -0.996 175.277 176.094 0.298 0.000 1.302 100 V CA -0.166 62.286 62.300 0.253 0.000 1.015 100 V CB 2.295 34.269 31.823 0.251 0.000 1.086 100 V HN 1.176 nan 8.190 nan 0.000 0.437 101 T N 1.860 116.549 114.554 0.226 0.000 2.903 101 T HA 0.618 4.967 4.350 -0.003 0.000 0.299 101 T C -0.134 174.663 174.700 0.162 0.000 1.093 101 T CA 0.259 62.460 62.100 0.169 0.000 1.002 101 T CB 1.713 70.653 68.868 0.121 0.000 1.127 101 T HN 1.475 nan 8.240 nan 0.000 0.488 102 S N 1.575 117.357 115.700 0.136 0.000 2.902 102 S HA 0.286 4.754 4.470 -0.003 0.000 0.250 102 S C 0.562 175.227 174.600 0.109 0.000 1.046 102 S CA -0.309 58.006 58.200 0.193 0.000 1.069 102 S CB 0.118 63.518 63.200 0.333 0.000 0.967 102 S HN 0.680 nan 8.310 nan 0.000 0.530 103 T N 0.879 115.469 114.554 0.060 0.000 3.010 103 T HA 0.214 4.562 4.350 -0.003 0.000 0.252 103 T C 1.292 176.005 174.700 0.021 0.000 0.963 103 T CA 0.241 62.358 62.100 0.028 0.000 0.952 103 T CB -0.117 68.750 68.868 -0.000 0.000 1.182 103 T HN 0.264 nan 8.240 nan 0.000 0.495 104 L N 1.011 122.246 121.223 0.020 0.000 2.072 104 L HA 0.248 4.586 4.340 -0.003 0.000 0.205 104 L C 1.351 178.208 176.870 -0.021 0.000 1.079 104 L CA 1.849 56.688 54.840 -0.001 0.000 0.752 104 L CB -0.134 41.924 42.059 -0.001 0.000 0.906 104 L HN -0.108 nan 8.230 nan 0.000 0.436 105 K N -0.220 120.165 120.400 -0.025 0.000 2.469 105 K HA 0.441 4.759 4.320 -0.003 0.000 0.204 105 K C 0.461 177.050 176.600 -0.018 0.000 1.047 105 K CA 0.518 56.773 56.287 -0.054 0.000 1.072 105 K CB 0.743 33.168 32.500 -0.125 0.000 0.863 105 K HN 0.481 nan 8.250 nan 0.000 0.530 106 G N 1.609 110.427 108.800 0.031 0.000 2.512 106 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.210 106 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.210 106 G C -1.286 173.723 174.900 0.182 0.000 1.295 106 G CA -0.588 44.563 45.100 0.084 0.000 0.934 106 G HN 0.138 nan 8.290 nan 0.000 0.554 107 F N 1.845 121.807 119.950 0.020 0.000 2.588 107 F HA 0.619 5.144 4.527 -0.003 0.000 0.318 107 F C 0.552 176.386 175.800 0.057 0.000 1.155 107 F CA 0.034 58.063 58.000 0.048 0.000 0.967 107 F CB 1.636 40.664 39.000 0.046 0.000 1.236 107 F HN 0.741 nan 8.300 nan 0.000 0.455 108 N N 3.228 121.567 118.700 -0.601 0.000 2.559 108 N HA 0.170 4.909 4.740 -0.003 0.000 0.247 108 N C -1.181 174.003 175.510 -0.543 0.000 1.063 108 N CA 0.357 53.163 53.050 -0.407 0.000 0.876 108 N CB 0.989 39.383 38.487 -0.154 0.000 1.608 108 N HN 0.232 nan 8.380 nan 0.000 0.467 109 V N 3.120 122.674 119.914 -0.600 0.000 2.588 109 V HA 0.506 4.625 4.120 -0.003 0.000 0.304 109 V C -2.554 173.392 176.094 -0.247 0.000 1.042 109 V CA -1.713 60.450 62.300 -0.227 0.000 0.877 109 V CB 2.437 34.311 31.823 0.085 0.000 0.996 109 V HN 0.092 nan 8.190 nan 0.000 0.425 110 P HA 0.262 nan 4.420 nan 0.000 0.268 110 P C -0.836 176.605 177.300 0.235 0.000 1.204 110 P CA 0.045 63.358 63.100 0.355 0.000 0.768 110 P CB 0.756 32.687 31.700 0.384 0.000 0.842 111 M N 2.586 122.312 119.600 0.210 0.000 2.602 111 M HA 0.349 4.827 4.480 -0.003 0.000 0.312 111 M C 0.007 176.340 176.300 0.054 0.000 1.181 111 M CA -0.430 54.912 55.300 0.070 0.000 0.910 111 M CB 2.478 35.111 32.600 0.055 0.000 1.723 111 M HN 0.254 nan 8.290 nan 0.000 0.459 112 N N 2.060 120.738 118.700 -0.037 0.000 2.461 112 N HA 0.447 5.185 4.740 -0.003 0.000 0.284 112 N C -1.991 173.476 175.510 -0.073 0.000 1.049 112 N CA -0.495 52.544 53.050 -0.018 0.000 0.889 112 N CB 1.841 40.316 38.487 -0.020 0.000 1.365 112 N HN 0.321 nan 8.380 nan 0.000 0.499 113 L N 3.718 124.927 121.223 -0.024 0.000 2.275 113 L HA 0.433 4.771 4.340 -0.003 0.000 0.288 113 L C 0.044 176.847 176.870 -0.112 0.000 1.046 113 L CA -0.159 54.635 54.840 -0.076 0.000 0.805 113 L CB 0.880 42.981 42.059 0.070 0.000 1.193 113 L HN 0.449 nan 8.230 nan 0.000 0.426 114 K N 2.018 122.242 120.400 -0.293 0.000 2.508 114 K HA 0.770 5.088 4.320 -0.003 0.000 0.260 114 K C -1.563 174.760 176.600 -0.462 0.000 0.949 114 K CA -0.712 55.403 56.287 -0.288 0.000 0.834 114 K CB 1.940 34.366 32.500 -0.122 0.000 1.365 114 K HN 0.445 nan 8.250 nan 0.000 0.437 115 c N 1.647 120.047 118.600 -0.333 0.000 2.561 115 c HA 0.370 4.938 4.570 -0.003 0.000 0.319 115 c C 1.766 175.810 174.090 -0.077 0.000 1.198 115 c CA -0.138 56.049 56.329 -0.236 0.000 1.665 115 c CB 1.417 43.853 42.510 -0.123 0.000 2.258 115 c HN 1.039 nan 8.230 nan 0.000 0.493 116 S N 2.047 117.709 115.700 -0.063 0.000 2.474 116 S HA -0.072 4.396 4.470 -0.003 0.000 0.235 116 S C 1.107 175.711 174.600 0.007 0.000 0.997 116 S CA 1.457 59.641 58.200 -0.027 0.000 0.949 116 S CB -0.109 63.074 63.200 -0.028 0.000 0.766 116 S HN 0.753 nan 8.310 nan 0.000 0.517 117 S N 0.196 115.916 115.700 0.034 0.000 2.526 117 S HA 0.461 4.929 4.470 -0.003 0.000 0.220 117 S C 0.935 175.578 174.600 0.072 0.000 1.017 117 S CA -0.055 58.176 58.200 0.052 0.000 0.930 117 S CB 0.658 63.898 63.200 0.067 0.000 0.856 117 S HN 0.726 nan 8.310 nan 0.000 0.497 118 G N 0.776 109.639 108.800 0.104 0.000 2.820 118 G HA2 0.545 4.503 3.960 -0.003 0.000 0.291 118 G HA3 0.545 4.503 3.960 -0.003 0.000 0.291 118 G C -1.465 173.508 174.900 0.122 0.000 1.323 118 G CA -0.494 44.697 45.100 0.152 0.000 1.055 118 G HN 0.040 nan 8.290 nan 0.000 0.520 119 D N -0.112 120.361 120.400 0.123 0.000 2.294 119 D HA 0.505 5.143 4.640 -0.003 0.000 0.250 119 D C 0.527 176.899 176.300 0.120 0.000 1.058 119 D CA 0.030 54.078 54.000 0.080 0.000 0.950 119 D CB 1.752 42.572 40.800 0.034 0.000 1.158 119 D HN 0.491 nan 8.370 nan 0.000 0.453 120 A N 1.109 123.971 122.820 0.071 0.000 2.477 120 A HA 0.294 4.612 4.320 -0.003 0.000 0.246 120 A C -0.382 177.240 177.584 0.063 0.000 1.078 120 A CA -0.111 51.967 52.037 0.069 0.000 0.770 120 A CB 0.120 19.141 19.000 0.034 0.000 1.011 120 A HN 0.397 nan 8.150 nan 0.000 0.494 121 L N 5.512 126.784 121.223 0.082 0.000 2.337 121 L HA 0.472 4.810 4.340 -0.003 0.000 0.269 121 L C -2.288 174.623 176.870 0.069 0.000 1.018 121 L CA -1.734 53.107 54.840 0.001 0.000 0.876 121 L CB 1.715 43.741 42.059 -0.055 0.000 1.236 121 L HN 0.459 nan 8.230 nan 0.000 0.436 122 P HA 0.241 nan 4.420 nan 0.000 0.281 122 P C -1.149 176.308 177.300 0.261 0.000 1.249 122 P CA -0.535 62.662 63.100 0.161 0.000 0.810 122 P CB 1.696 33.475 31.700 0.133 0.000 1.008 123 c N 4.115 122.845 118.600 0.217 0.000 3.384 123 c HA 0.363 4.931 4.570 -0.003 0.000 0.294 123 c C 1.256 175.497 174.090 0.252 0.000 1.062 123 c CA -0.322 56.150 56.329 0.238 0.000 1.325 123 c CB -0.825 41.858 42.510 0.289 0.000 1.793 123 c HN 0.634 nan 8.230 nan 0.000 0.563 124 R N 1.462 122.062 120.500 0.168 0.000 2.282 124 R HA 0.270 4.608 4.340 -0.003 0.000 0.195 124 R C 0.715 177.061 176.300 0.076 0.000 0.909 124 R CA 0.279 56.486 56.100 0.178 0.000 1.039 124 R CB 0.561 30.927 30.300 0.110 0.000 1.015 124 R HN 0.500 nan 8.270 nan 0.000 0.513 125 K N -0.077 120.193 120.400 -0.216 0.000 2.399 125 K HA 0.535 4.854 4.320 -0.003 0.000 0.260 125 K C -1.419 174.630 176.600 -0.918 0.000 1.049 125 K CA -0.793 55.009 56.287 -0.809 0.000 0.890 125 K CB 2.013 34.262 32.500 -0.418 0.000 1.430 125 K HN -0.003 nan 8.250 nan 0.000 0.459 126 A N -0.174 122.036 122.820 -1.016 0.000 2.477 126 A HA 0.452 4.770 4.320 -0.003 0.000 0.246 126 A C 0.702 178.159 177.584 -0.212 0.000 1.078 126 A CA 1.027 52.811 52.037 -0.421 0.000 0.770 126 A CB -0.553 18.315 19.000 -0.220 0.000 1.011 126 A HN 0.955 nan 8.150 nan 0.000 0.494 127 G N 0.295 109.029 108.800 -0.110 0.000 2.165 127 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.226 127 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.226 127 G C 0.887 175.697 174.900 -0.149 0.000 1.035 127 G CA 0.609 45.645 45.100 -0.107 0.000 0.744 127 G HN 2.108 nan 8.290 nan 0.000 0.501 128 c N -0.421 118.086 118.600 -0.155 0.000 2.467 128 c HA 0.297 4.865 4.570 -0.003 0.000 0.279 128 c C 0.984 174.725 174.090 -0.582 0.000 1.347 128 c CA 0.513 56.704 56.329 -0.230 0.000 1.748 128 c CB -0.472 41.998 42.510 -0.067 0.000 1.977 128 c HN 0.683 nan 8.230 nan 0.000 0.501 129 D N 2.006 122.089 120.400 -0.528 0.000 2.365 129 D HA 0.219 4.857 4.640 -0.003 0.000 0.237 129 D C 1.080 177.194 176.300 -0.310 0.000 1.190 129 D CA -0.205 53.408 54.000 -0.645 0.000 0.867 129 D CB 1.519 42.172 40.800 -0.245 0.000 1.050 129 D HN 0.243 nan 8.370 nan 0.000 0.491 130 V N 2.613 122.354 119.914 -0.289 0.000 2.358 130 V HA -0.096 4.022 4.120 -0.003 0.000 0.246 130 V C 1.123 177.176 176.094 -0.067 0.000 1.047 130 V CA 0.946 63.167 62.300 -0.132 0.000 1.035 130 V CB -0.059 31.710 31.823 -0.089 0.000 0.658 130 V HN 0.593 nan 8.190 nan 0.000 0.452 131 V N -0.683 119.209 119.914 -0.036 0.000 3.077 131 V HA 0.381 4.499 4.120 -0.003 0.000 0.299 131 V C -1.474 174.655 176.094 0.059 0.000 1.276 131 V CA -0.888 61.419 62.300 0.010 0.000 0.993 131 V CB 2.440 34.274 31.823 0.018 0.000 1.076 131 V HN 0.255 nan 8.190 nan 0.000 0.434 132 Q N 4.623 124.462 119.800 0.065 0.000 2.299 132 Q HA 0.480 4.818 4.340 -0.003 0.000 0.246 132 Q C -2.349 173.693 176.000 0.071 0.000 0.935 132 Q CA -1.487 54.372 55.803 0.094 0.000 0.887 132 Q CB 1.029 29.817 28.738 0.084 0.000 1.223 132 Q HN 0.636 nan 8.270 nan 0.000 0.439 133 P HA 0.140 nan 4.420 nan 0.000 0.292 133 P C -1.211 176.161 177.300 0.121 0.000 1.326 133 P CA -0.418 62.730 63.100 0.081 0.000 0.787 133 P CB 0.110 31.832 31.700 0.036 0.000 0.903 134 Y N 3.814 124.120 120.300 0.010 0.000 2.691 134 Y HA 0.519 5.067 4.550 -0.002 0.000 0.338 134 Y C -0.518 175.377 175.900 -0.007 0.000 1.148 134 Y CA -0.590 57.514 58.100 0.006 0.000 1.430 134 Y CB -0.292 38.183 38.460 0.025 0.000 1.303 134 Y HN 0.592 nan 8.280 nan 0.000 0.499 135 A N 4.954 127.637 122.820 -0.229 0.000 2.587 135 A HA 0.817 5.135 4.320 -0.003 0.000 0.293 135 A C -1.397 175.960 177.584 -0.379 0.000 1.087 135 A CA -1.048 50.810 52.037 -0.298 0.000 0.692 135 A CB 1.659 20.558 19.000 -0.168 0.000 1.291 135 A HN 0.312 nan 8.150 nan 0.000 0.407 136 K N 0.420 120.463 120.400 -0.594 0.000 2.350 136 K HA 0.736 5.054 4.320 -0.003 0.000 0.241 136 K C -0.498 175.685 176.600 -0.695 0.000 0.994 136 K CA -0.385 55.548 56.287 -0.591 0.000 0.839 136 K CB 2.087 34.252 32.500 -0.558 0.000 1.244 136 K HN 0.937 nan 8.250 nan 0.000 0.443 137 S N -0.920 114.573 115.700 -0.344 0.000 2.537 137 S HA 0.551 5.019 4.470 -0.003 0.000 0.301 137 S C -0.464 174.150 174.600 0.023 0.000 1.092 137 S CA -0.806 57.299 58.200 -0.158 0.000 1.048 137 S CB 1.405 64.558 63.200 -0.079 0.000 1.053 137 S HN 0.600 nan 8.310 nan 0.000 0.501 138 c N 1.926 120.631 118.600 0.176 0.000 2.482 138 c HA 0.828 5.396 4.570 -0.003 0.000 0.317 138 c C -0.260 173.918 174.090 0.148 0.000 1.197 138 c CA -0.205 56.270 56.329 0.244 0.000 1.432 138 c CB 0.956 43.728 42.510 0.437 0.000 2.062 138 c HN 0.977 nan 8.230 nan 0.000 0.471 139 S N 3.742 119.491 115.700 0.083 0.000 2.312 139 S HA 0.751 5.220 4.470 -0.003 0.000 0.173 139 S C -0.550 174.057 174.600 0.011 0.000 1.488 139 S CA 0.228 58.437 58.200 0.015 0.000 1.239 139 S CB 0.095 63.294 63.200 -0.003 0.000 1.215 139 S HN 1.360 nan 8.310 nan 0.000 0.438 140 A N 1.922 124.750 122.820 0.012 0.000 2.527 140 A HA 0.917 5.235 4.320 -0.003 0.000 0.293 140 A C 0.976 178.552 177.584 -0.013 0.000 1.117 140 A CA -0.149 51.892 52.037 0.006 0.000 0.723 140 A CB 0.574 19.591 19.000 0.029 0.000 1.313 140 A HN 1.041 nan 8.150 nan 0.000 0.411 141 A N 0.114 122.926 122.820 -0.012 0.000 1.902 141 A HA 0.279 4.597 4.320 -0.003 0.000 0.217 141 A C 1.461 179.044 177.584 -0.001 0.000 1.181 141 A CA 2.138 54.165 52.037 -0.018 0.000 0.623 141 A CB -0.518 18.474 19.000 -0.014 0.000 0.818 141 A HN 1.906 nan 8.150 nan 0.000 0.443 142 G N -0.040 108.770 108.800 0.017 0.000 4.432 142 G HA2 0.419 4.377 3.960 -0.003 0.000 0.294 142 G HA3 0.419 4.377 3.960 -0.003 0.000 0.294 142 G C 0.257 175.187 174.900 0.050 0.000 1.141 142 G CA 0.583 45.701 45.100 0.029 0.000 0.895 142 G HN 0.603 nan 8.290 nan 0.000 0.548 143 S N -0.079 115.678 115.700 0.094 0.000 2.624 143 S HA 0.657 5.125 4.470 -0.003 0.000 0.263 143 S C 0.008 174.663 174.600 0.092 0.000 1.287 143 S CA -0.448 57.819 58.200 0.111 0.000 0.990 143 S CB 1.847 65.147 63.200 0.168 0.000 0.950 143 S HN 0.288 nan 8.310 nan 0.000 0.561 144 R N 0.269 120.766 120.500 -0.005 0.000 2.502 144 R HA 0.447 4.785 4.340 -0.003 0.000 0.298 144 R C -1.251 174.919 176.300 -0.215 0.000 1.018 144 R CA -0.295 55.743 56.100 -0.104 0.000 0.899 144 R CB 1.334 31.588 30.300 -0.077 0.000 1.181 144 R HN 0.589 nan 8.270 nan 0.000 0.444 145 L N 2.598 123.603 121.223 -0.363 0.000 2.326 145 L HA 0.392 4.730 4.340 -0.003 0.000 0.278 145 L C -0.087 176.581 176.870 -0.336 0.000 1.092 145 L CA -0.170 54.401 54.840 -0.449 0.000 0.810 145 L CB 1.425 43.112 42.059 -0.620 0.000 1.153 145 L HN 0.505 nan 8.230 nan 0.000 0.439 146 Q N 3.524 123.127 119.800 -0.327 0.000 2.304 146 Q HA 0.457 4.796 4.340 -0.003 0.000 0.270 146 Q C -1.415 174.434 176.000 -0.252 0.000 1.035 146 Q CA -0.683 54.973 55.803 -0.244 0.000 0.781 146 Q CB 2.014 30.641 28.738 -0.184 0.000 1.261 146 Q HN 0.426 nan 8.270 nan 0.000 0.444 147 I N 4.311 124.740 120.570 -0.235 0.000 2.339 147 I HA 0.384 4.552 4.170 -0.003 0.000 0.290 147 I C -0.324 175.599 176.117 -0.324 0.000 0.994 147 I CA -0.741 60.391 61.300 -0.281 0.000 1.191 147 I CB 1.192 39.015 38.000 -0.296 0.000 1.343 147 I HN 0.352 nan 8.210 nan 0.000 0.458 148 V N 6.615 126.337 119.914 -0.321 0.000 2.459 148 V HA 0.443 4.561 4.120 -0.003 0.000 0.295 148 V C -0.326 175.541 176.094 -0.378 0.000 1.029 148 V CA -0.642 61.501 62.300 -0.262 0.000 0.874 148 V CB 1.659 33.409 31.823 -0.122 0.000 0.985 148 V HN 0.336 nan 8.190 nan 0.000 0.438 149 F N 1.767 121.707 119.950 -0.017 0.000 2.408 149 F HA 0.481 5.007 4.527 -0.003 0.000 0.344 149 F C 0.962 176.725 175.800 -0.061 0.000 1.112 149 F CA -0.724 57.264 58.000 -0.019 0.000 1.096 149 F CB 0.833 39.819 39.000 -0.023 0.000 1.129 149 F HN 0.618 nan 8.300 nan 0.000 0.486 150 c N 3.413 122.092 118.600 0.132 0.000 3.442 150 c HA -0.126 4.442 4.570 -0.003 0.000 0.288 150 c C -1.708 172.380 174.090 -0.002 0.000 1.238 150 c CA -1.601 54.751 56.329 0.038 0.000 2.320 150 c CB -2.849 39.614 42.510 -0.079 0.000 1.459 150 c HN 0.533 nan 8.230 nan 0.000 0.544 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 151 P CB 0.000 31.705 31.700 0.009 0.000 0.726