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 3k6a_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKAKIGIVTV SDRASAGIYE DISGKAIIDT LNDYLTSEWE PIYQVIPDEQ DATA SEQUENCE DVIETTLIKX ADEQDCCLIV TTGGTGPAKR DVTPEATEAV CDRXXPGFGE DATA SEQUENCE LXRAESLKFV PTAILSRQTA GLRGDSLIVN LPGKPKSIRE CLDAVFPAIP DATA SEQUENCE YCIDLXEGPY LECNEAVIKP FRP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.647 174.600 0.078 0.000 1.055 2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2 S CB 0.000 63.233 63.200 0.054 0.000 0.593 3 K N 1.920 122.365 120.400 0.074 0.000 2.349 3 K HA 0.688 5.008 4.320 0.000 0.000 0.288 3 K C 0.317 176.985 176.600 0.112 0.000 1.058 3 K CA 0.182 56.525 56.287 0.094 0.000 0.953 3 K CB 0.810 33.356 32.500 0.076 0.000 0.997 3 K HN 1.122 nan 8.250 nan 0.000 0.477 4 A N 4.934 127.846 122.820 0.152 0.000 2.450 4 A HA 0.219 4.539 4.320 0.000 0.000 0.255 4 A C -0.729 176.985 177.584 0.216 0.000 1.096 4 A CA -0.192 51.947 52.037 0.170 0.000 0.778 4 A CB 0.145 19.255 19.000 0.182 0.000 1.031 4 A HN 0.798 nan 8.150 nan 0.000 0.494 5 K N 1.830 122.334 120.400 0.174 0.000 2.244 5 K HA 0.662 4.982 4.320 0.000 0.000 0.260 5 K C -1.142 175.582 176.600 0.207 0.000 0.951 5 K CA 0.039 56.443 56.287 0.194 0.000 0.826 5 K CB 1.968 34.541 32.500 0.122 0.000 1.108 5 K HN 0.633 nan 8.250 nan 0.000 0.433 6 I N 1.971 122.724 120.570 0.305 0.000 2.447 6 I HA 0.301 4.471 4.170 0.000 0.000 0.287 6 I C 0.281 176.550 176.117 0.253 0.000 1.023 6 I CA -0.891 60.562 61.300 0.255 0.000 1.083 6 I CB 2.088 40.217 38.000 0.216 0.000 1.245 6 I HN 0.673 nan 8.210 nan 0.000 0.434 7 G N 7.011 115.907 108.800 0.160 0.000 2.390 7 G HA2 0.669 4.629 3.960 0.000 0.000 0.270 7 G HA3 0.669 4.629 3.960 0.000 0.000 0.270 7 G C -0.617 174.376 174.900 0.154 0.000 1.211 7 G CA -0.256 44.928 45.100 0.141 0.000 0.842 7 G HN 0.527 nan 8.290 nan 0.000 0.519 8 I N 1.805 122.487 120.570 0.187 0.000 2.468 8 I HA 0.252 4.422 4.170 0.000 0.000 0.285 8 I C -0.702 175.526 176.117 0.185 0.000 1.039 8 I CA -0.812 60.617 61.300 0.215 0.000 1.074 8 I CB 2.457 40.639 38.000 0.303 0.000 1.228 8 I HN 0.095 nan 8.210 nan 0.000 0.436 9 V N 4.575 124.554 119.914 0.108 0.000 2.376 9 V HA 0.351 4.471 4.120 0.000 0.000 0.287 9 V C 0.073 176.192 176.094 0.041 0.000 1.015 9 V CA -0.475 61.840 62.300 0.025 0.000 0.834 9 V CB 1.639 33.464 31.823 0.004 0.000 1.001 9 V HN 0.682 nan 8.190 nan 0.000 0.428 10 T N 4.900 119.458 114.554 0.007 0.000 2.733 10 T HA 0.453 4.803 4.350 0.000 0.000 0.294 10 T C -0.088 174.606 174.700 -0.011 0.000 0.956 10 T CA -0.182 61.941 62.100 0.039 0.000 0.987 10 T CB 1.113 70.045 68.868 0.106 0.000 0.920 10 T HN 0.371 nan 8.240 nan 0.000 0.470 11 V N 3.668 123.587 119.914 0.008 0.000 2.347 11 V HA 0.748 4.868 4.120 0.000 0.000 0.280 11 V C 0.118 176.216 176.094 0.007 0.000 1.021 11 V CA -0.494 61.804 62.300 -0.002 0.000 0.847 11 V CB 1.243 33.067 31.823 0.002 0.000 0.990 11 V HN 0.912 nan 8.190 nan 0.000 0.444 12 S N 2.748 118.448 115.700 0.001 0.000 2.561 12 S HA 0.210 4.681 4.470 0.000 0.000 0.292 12 S C 0.236 174.838 174.600 0.004 0.000 1.107 12 S CA -0.628 57.577 58.200 0.008 0.000 0.969 12 S CB 1.381 64.592 63.200 0.019 0.000 1.150 12 S HN 0.726 nan 8.310 nan 0.000 0.451 13 D N 3.528 123.931 120.400 0.005 0.000 2.116 13 D HA -0.127 4.513 4.640 0.000 0.000 0.193 13 D C 2.032 178.336 176.300 0.007 0.000 0.998 13 D CA 1.366 55.368 54.000 0.004 0.000 0.836 13 D CB 0.056 40.859 40.800 0.005 0.000 0.951 13 D HN 0.585 nan 8.370 nan 0.000 0.449 14 R N 0.895 121.403 120.500 0.013 0.000 2.073 14 R HA 0.003 4.343 4.340 0.000 0.000 0.234 14 R C 2.309 178.622 176.300 0.021 0.000 1.134 14 R CA 1.185 57.296 56.100 0.018 0.000 0.952 14 R CB -0.775 29.539 30.300 0.024 0.000 0.850 14 R HN 0.137 nan 8.270 nan 0.000 0.433 15 A N 1.119 123.952 122.820 0.022 0.000 1.902 15 A HA -0.155 4.165 4.320 0.000 0.000 0.217 15 A C 2.396 179.987 177.584 0.011 0.000 1.181 15 A CA 1.805 53.858 52.037 0.026 0.000 0.623 15 A CB -0.576 18.444 19.000 0.033 0.000 0.818 15 A HN 0.345 nan 8.150 nan 0.000 0.443 16 S N -0.422 115.277 115.700 -0.001 0.000 2.399 16 S HA -0.022 4.448 4.470 0.000 0.000 0.231 16 S C 2.010 176.607 174.600 -0.005 0.000 1.022 16 S CA 1.423 59.616 58.200 -0.012 0.000 0.983 16 S CB -0.385 62.805 63.200 -0.018 0.000 0.803 16 S HN 0.793 nan 8.310 nan 0.000 0.480 17 A N -0.029 122.793 122.820 0.003 0.000 2.119 17 A HA 0.493 4.813 4.320 0.000 0.000 0.216 17 A C 1.186 178.776 177.584 0.010 0.000 1.152 17 A CA 0.834 52.875 52.037 0.006 0.000 0.708 17 A CB -0.774 18.231 19.000 0.009 0.000 0.805 17 A HN 1.360 nan 8.150 nan 0.000 0.460 18 G N -0.470 108.339 108.800 0.015 0.000 3.400 18 G HA2 0.253 4.213 3.960 0.000 0.000 0.679 18 G HA3 0.253 4.213 3.960 0.000 0.000 0.679 18 G C -0.627 174.294 174.900 0.034 0.000 1.239 18 G CA -0.333 44.779 45.100 0.020 0.000 1.049 18 G HN 1.221 nan 8.290 nan 0.000 0.539 19 I N 0.159 120.753 120.570 0.040 0.000 3.145 19 I HA 0.714 4.884 4.170 0.000 0.000 0.313 19 I C 1.292 177.457 176.117 0.080 0.000 1.122 19 I CA -1.696 59.646 61.300 0.069 0.000 0.987 19 I CB 1.584 39.627 38.000 0.072 0.000 1.236 19 I HN 0.437 nan 8.210 nan 0.000 0.453 20 Y N 1.907 122.216 120.300 0.015 0.000 2.145 20 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 20 Y C 0.541 176.450 175.900 0.014 0.000 1.145 20 Y CA 1.886 59.994 58.100 0.012 0.000 1.148 20 Y CB 0.315 38.779 38.460 0.008 0.000 0.981 20 Y HN 0.742 nan 8.280 nan 0.000 0.507 21 E N -0.517 119.711 120.200 0.046 0.000 2.363 21 E HA 0.148 4.498 4.350 0.000 0.000 0.281 21 E C -1.723 174.907 176.600 0.050 0.000 0.953 21 E CA -0.802 55.580 56.400 -0.030 0.000 0.778 21 E CB 1.132 30.835 29.700 0.005 0.000 1.220 21 E HN 0.031 nan 8.360 nan 0.000 0.431 22 D N 3.546 123.967 120.400 0.035 0.000 2.483 22 D HA 0.117 4.757 4.640 0.000 0.000 0.220 22 D C 1.062 177.387 176.300 0.043 0.000 1.173 22 D CA -0.573 53.469 54.000 0.069 0.000 0.964 22 D CB 0.160 41.043 40.800 0.139 0.000 1.046 22 D HN 0.626 nan 8.370 nan 0.000 0.517 23 I N -0.182 120.417 120.570 0.047 0.000 2.614 23 I HA -0.118 4.052 4.170 0.000 0.000 0.258 23 I C 1.444 177.576 176.117 0.024 0.000 1.189 23 I CA 0.345 61.663 61.300 0.031 0.000 1.462 23 I CB -0.057 37.966 38.000 0.038 0.000 1.092 23 I HN 0.034 nan 8.210 nan 0.000 0.442 24 S N 1.925 117.649 115.700 0.041 0.000 2.345 24 S HA 0.027 4.497 4.470 0.000 0.000 0.219 24 S C 2.148 176.775 174.600 0.045 0.000 1.031 24 S CA 1.194 59.420 58.200 0.042 0.000 0.984 24 S CB -0.913 62.320 63.200 0.055 0.000 0.874 24 S HN 0.683 nan 8.310 nan 0.000 0.451 25 G N 1.913 110.759 108.800 0.077 0.000 2.469 25 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 25 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 25 G C 1.321 176.195 174.900 -0.043 0.000 1.150 25 G CA 1.297 46.440 45.100 0.071 0.000 0.763 25 G HN 0.485 nan 8.290 nan 0.000 0.561 26 K N 0.551 120.915 120.400 -0.060 0.000 2.057 26 K HA 0.026 4.346 4.320 0.000 0.000 0.207 26 K C 2.807 179.376 176.600 -0.052 0.000 1.049 26 K CA 1.292 57.533 56.287 -0.077 0.000 0.931 26 K CB -0.335 32.129 32.500 -0.060 0.000 0.714 26 K HN 0.217 nan 8.250 nan 0.000 0.440 27 A N 1.260 124.060 122.820 -0.033 0.000 1.940 27 A HA -0.148 4.172 4.320 0.000 0.000 0.219 27 A C 2.058 179.604 177.584 -0.064 0.000 1.176 27 A CA 1.523 53.535 52.037 -0.043 0.000 0.631 27 A CB -0.553 18.432 19.000 -0.024 0.000 0.814 27 A HN 0.352 nan 8.150 nan 0.000 0.446 28 I N -0.752 119.796 120.570 -0.037 0.000 2.142 28 I HA -0.233 3.937 4.170 0.000 0.000 0.240 28 I C 2.438 178.525 176.117 -0.050 0.000 1.078 28 I CA 1.635 62.910 61.300 -0.042 0.000 1.343 28 I CB -0.281 37.732 38.000 0.021 0.000 1.046 28 I HN 0.401 nan 8.210 nan 0.000 0.405 29 I N 0.886 121.459 120.570 0.005 0.000 2.286 29 I HA -0.322 3.848 4.170 0.000 0.000 0.248 29 I C 1.940 178.083 176.117 0.043 0.000 1.115 29 I CA 1.726 63.083 61.300 0.094 0.000 1.392 29 I CB -0.201 37.823 38.000 0.040 0.000 1.065 29 I HN 0.243 nan 8.210 nan 0.000 0.418 30 D N 0.238 120.614 120.400 -0.040 0.000 2.117 30 D HA -0.162 4.478 4.640 0.000 0.000 0.197 30 D C 2.155 178.366 176.300 -0.149 0.000 0.987 30 D CA 1.775 55.735 54.000 -0.066 0.000 0.829 30 D CB -0.449 40.309 40.800 -0.069 0.000 0.961 30 D HN 0.325 nan 8.370 nan 0.000 0.460 31 T N 1.181 115.584 114.554 -0.252 0.000 2.674 31 T HA -0.065 4.285 4.350 0.000 0.000 0.265 31 T C 2.242 176.474 174.700 -0.780 0.000 1.039 31 T CA 0.602 62.380 62.100 -0.537 0.000 1.150 31 T CB -0.365 68.148 68.868 -0.592 0.000 0.864 31 T HN 0.107 nan 8.240 nan 0.000 0.427 32 L N 1.205 122.089 121.223 -0.564 0.000 2.042 32 L HA -0.157 4.183 4.340 0.000 0.000 0.210 32 L C 2.622 179.341 176.870 -0.251 0.000 1.076 32 L CA 1.042 55.541 54.840 -0.567 0.000 0.749 32 L CB -0.762 40.905 42.059 -0.655 0.000 0.893 32 L HN 0.216 nan 8.230 nan 0.000 0.432 33 N N 0.198 118.936 118.700 0.063 0.000 2.061 33 N HA -0.202 4.538 4.740 0.000 0.000 0.193 33 N C 1.470 177.010 175.510 0.050 0.000 1.030 33 N CA 1.597 54.757 53.050 0.184 0.000 0.856 33 N CB -0.435 38.143 38.487 0.152 0.000 1.023 33 N HN 0.336 nan 8.380 nan 0.000 0.424 34 D N -0.312 120.050 120.400 -0.063 0.000 2.144 34 D HA -0.118 4.522 4.640 0.000 0.000 0.200 34 D C 1.809 178.158 176.300 0.082 0.000 0.978 34 D CA 0.778 54.765 54.000 -0.021 0.000 0.833 34 D CB -0.284 40.473 40.800 -0.072 0.000 0.961 34 D HN 0.297 nan 8.370 nan 0.000 0.470 35 Y N 0.584 120.790 120.300 -0.158 0.000 2.163 35 Y HA 0.081 4.631 4.550 -0.000 0.000 0.288 35 Y C 1.327 177.167 175.900 -0.101 0.000 1.136 35 Y CA 0.207 58.185 58.100 -0.204 0.000 1.147 35 Y CB -0.731 37.409 38.460 -0.534 0.000 0.987 35 Y HN -0.089 nan 8.280 nan 0.000 0.509 36 L N 0.736 122.005 121.223 0.077 0.000 2.292 36 L HA 0.200 4.540 4.340 0.000 0.000 0.284 36 L C 1.338 178.290 176.870 0.138 0.000 1.065 36 L CA 0.014 54.901 54.840 0.079 0.000 0.806 36 L CB 1.522 43.545 42.059 -0.059 0.000 1.175 36 L HN 0.077 nan 8.230 nan 0.000 0.431 37 T N -3.159 111.476 114.554 0.134 0.000 3.023 37 T HA 0.050 4.400 4.350 0.000 0.000 0.249 37 T C 0.851 175.643 174.700 0.154 0.000 1.050 37 T CA 0.022 62.201 62.100 0.133 0.000 1.088 37 T CB 0.091 69.023 68.868 0.106 0.000 0.946 37 T HN 0.556 nan 8.240 nan 0.000 0.480 38 S N 2.275 118.077 115.700 0.170 0.000 2.585 38 S HA 0.254 4.724 4.470 0.000 0.000 0.273 38 S C -0.072 174.680 174.600 0.253 0.000 1.339 38 S CA -1.009 57.302 58.200 0.184 0.000 1.028 38 S CB 0.462 63.770 63.200 0.180 0.000 0.906 38 S HN 0.639 nan 8.310 nan 0.000 0.528 39 E N 2.201 122.527 120.200 0.210 0.000 2.383 39 E HA 0.312 4.662 4.350 0.000 0.000 0.264 39 E C -0.274 176.524 176.600 0.330 0.000 1.050 39 E CA -0.608 55.922 56.400 0.218 0.000 0.896 39 E CB 0.393 30.156 29.700 0.104 0.000 0.982 39 E HN 0.817 nan 8.360 nan 0.000 0.424 40 W N 0.484 121.810 121.300 0.044 0.000 3.137 40 W HA 0.456 5.116 4.660 -0.000 0.000 0.324 40 W C -1.507 175.032 176.519 0.034 0.000 1.253 40 W CA -0.936 56.437 57.345 0.046 0.000 1.183 40 W CB 0.683 30.180 29.460 0.061 0.000 1.424 40 W HN 0.445 nan 8.180 nan 0.000 0.566 41 E N 3.389 123.648 120.200 0.099 0.000 2.145 41 E HA 0.304 4.654 4.350 0.000 0.000 0.262 41 E C -2.295 174.311 176.600 0.011 0.000 0.883 41 E CA -1.966 54.375 56.400 -0.097 0.000 0.748 41 E CB 2.548 32.250 29.700 0.002 0.000 1.140 41 E HN -0.059 nan 8.360 nan 0.000 0.417 42 P HA 0.183 nan 4.420 nan 0.000 0.276 42 P C -0.472 176.869 177.300 0.069 0.000 1.230 42 P CA 0.004 63.121 63.100 0.029 0.000 0.776 42 P CB 0.963 32.551 31.700 -0.188 0.000 0.888 43 I N 4.169 124.833 120.570 0.157 0.000 2.411 43 I HA 0.279 4.449 4.170 0.000 0.000 0.284 43 I C -0.538 175.692 176.117 0.188 0.000 1.012 43 I CA -0.924 60.455 61.300 0.131 0.000 1.119 43 I CB 1.087 39.145 38.000 0.096 0.000 1.261 43 I HN 0.323 nan 8.210 nan 0.000 0.448 44 Y N 6.628 126.945 120.300 0.028 0.000 2.393 44 Y HA 0.555 5.105 4.550 0.000 0.000 0.341 44 Y C -0.883 175.026 175.900 0.015 0.000 0.988 44 Y CA -0.433 57.684 58.100 0.027 0.000 1.078 44 Y CB 1.370 39.840 38.460 0.017 0.000 1.203 44 Y HN 0.447 nan 8.280 nan 0.000 0.453 45 Q N 4.740 124.230 119.800 -0.518 0.000 2.315 45 Q HA 0.486 4.826 4.340 0.000 0.000 0.273 45 Q C -1.665 173.959 176.000 -0.628 0.000 1.053 45 Q CA -0.928 54.576 55.803 -0.497 0.000 0.817 45 Q CB 2.875 31.491 28.738 -0.204 0.000 1.326 45 Q HN 0.605 nan 8.270 nan 0.000 0.423 46 V N 4.446 124.050 119.914 -0.516 0.000 2.398 46 V HA 0.595 4.715 4.120 0.000 0.000 0.286 46 V C 0.167 176.166 176.094 -0.159 0.000 1.026 46 V CA -0.517 61.606 62.300 -0.295 0.000 0.868 46 V CB 1.209 32.908 31.823 -0.206 0.000 0.982 46 V HN 0.655 nan 8.190 nan 0.000 0.443 47 I N 3.318 123.826 120.570 -0.103 0.000 2.969 47 I HA 0.787 4.957 4.170 0.000 0.000 0.307 47 I C -2.799 173.294 176.117 -0.039 0.000 1.149 47 I CA -2.666 58.594 61.300 -0.066 0.000 1.008 47 I CB 2.822 40.787 38.000 -0.060 0.000 1.232 47 I HN 0.345 nan 8.210 nan 0.000 0.435 48 P HA 0.115 nan 4.420 nan 0.000 0.276 48 P C -0.880 176.413 177.300 -0.011 0.000 1.261 48 P CA -0.137 62.954 63.100 -0.016 0.000 0.800 48 P CB 0.577 32.269 31.700 -0.013 0.000 1.066 49 D N 1.425 121.822 120.400 -0.005 0.000 2.662 49 D HA 0.058 4.698 4.640 0.000 0.000 0.228 49 D C -0.092 176.206 176.300 -0.003 0.000 1.093 49 D CA 0.793 54.792 54.000 -0.002 0.000 1.075 49 D CB -0.011 40.790 40.800 0.002 0.000 1.122 49 D HN 0.218 nan 8.370 nan 0.000 0.475 50 E N 1.041 121.238 120.200 -0.006 0.000 2.216 50 E HA 0.046 4.396 4.350 0.000 0.000 0.260 50 E C 0.748 177.344 176.600 -0.006 0.000 0.880 50 E CA -0.390 56.007 56.400 -0.006 0.000 0.765 50 E CB 2.145 31.840 29.700 -0.007 0.000 1.174 50 E HN 0.229 nan 8.360 nan 0.000 0.417 51 Q N 2.713 122.510 119.800 -0.004 0.000 2.077 51 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 51 Q C 1.213 177.209 176.000 -0.006 0.000 0.989 51 Q CA 2.410 58.211 55.803 -0.004 0.000 0.853 51 Q CB 0.245 28.982 28.738 -0.002 0.000 0.907 51 Q HN 0.570 nan 8.270 nan 0.000 0.418 52 D N -0.720 119.676 120.400 -0.006 0.000 2.149 52 D HA -0.154 4.486 4.640 0.000 0.000 0.198 52 D C 1.852 178.147 176.300 -0.009 0.000 0.990 52 D CA 1.338 55.334 54.000 -0.007 0.000 0.839 52 D CB -0.374 40.423 40.800 -0.006 0.000 0.948 52 D HN 0.244 nan 8.370 nan 0.000 0.460 53 V N 1.271 121.178 119.914 -0.011 0.000 2.453 53 V HA -0.169 3.951 4.120 0.000 0.000 0.247 53 V C 2.725 178.809 176.094 -0.016 0.000 1.048 53 V CA 0.893 63.184 62.300 -0.015 0.000 1.049 53 V CB -0.381 31.432 31.823 -0.017 0.000 0.672 53 V HN 0.171 nan 8.190 nan 0.000 0.457 54 I N -0.046 120.515 120.570 -0.014 0.000 2.179 54 I HA -0.241 3.929 4.170 0.000 0.000 0.242 54 I C 2.531 178.641 176.117 -0.012 0.000 1.088 54 I CA 1.641 62.932 61.300 -0.014 0.000 1.357 54 I CB -0.469 37.526 38.000 -0.009 0.000 1.051 54 I HN 0.359 nan 8.210 nan 0.000 0.409 55 E N 0.531 120.725 120.200 -0.010 0.000 2.038 55 E HA -0.214 4.136 4.350 0.000 0.000 0.195 55 E C 2.171 178.765 176.600 -0.010 0.000 1.000 55 E CA 2.106 58.500 56.400 -0.009 0.000 0.803 55 E CB -0.222 29.474 29.700 -0.008 0.000 0.750 55 E HN 0.462 nan 8.360 nan 0.000 0.448 56 T N 0.521 115.069 114.554 -0.010 0.000 2.746 56 T HA -0.150 4.200 4.350 0.000 0.000 0.267 56 T C 2.020 176.714 174.700 -0.011 0.000 1.039 56 T CA 1.746 63.840 62.100 -0.010 0.000 1.142 56 T CB -0.470 68.391 68.868 -0.011 0.000 0.866 56 T HN 0.208 nan 8.240 nan 0.000 0.444 57 T N 2.715 117.260 114.554 -0.015 0.000 2.652 57 T HA -0.004 4.346 4.350 0.000 0.000 0.267 57 T C 2.029 176.723 174.700 -0.009 0.000 1.039 57 T CA 1.021 63.111 62.100 -0.017 0.000 1.153 57 T CB -0.587 68.266 68.868 -0.026 0.000 0.863 57 T HN 0.250 nan 8.240 nan 0.000 0.428 58 L N 0.253 121.470 121.223 -0.008 0.000 2.012 58 L HA -0.081 4.259 4.340 0.000 0.000 0.210 58 L C 2.568 179.435 176.870 -0.005 0.000 1.073 58 L CA 1.323 56.160 54.840 -0.005 0.000 0.748 58 L CB -0.700 41.354 42.059 -0.009 0.000 0.891 58 L HN 0.255 nan 8.230 nan 0.000 0.431 59 I N -0.405 120.161 120.570 -0.006 0.000 2.163 59 I HA -0.261 3.909 4.170 0.000 0.000 0.243 59 I C 1.852 177.967 176.117 -0.002 0.000 1.085 59 I CA 0.927 62.223 61.300 -0.005 0.000 1.347 59 I CB -0.302 37.694 38.000 -0.006 0.000 1.044 59 I HN 0.233 nan 8.210 nan 0.000 0.408 63 D N 0.397 120.798 120.400 0.003 0.000 2.216 63 D HA 0.112 4.752 4.640 0.000 0.000 0.208 63 D C 1.682 177.985 176.300 0.005 0.000 0.960 63 D CA 1.453 55.454 54.000 0.002 0.000 0.861 63 D CB 0.114 40.914 40.800 -0.000 0.000 0.985 63 D HN 0.680 nan 8.370 nan 0.000 0.493 64 E N -0.121 120.083 120.200 0.007 0.000 2.201 64 E HA 0.093 4.443 4.350 0.000 0.000 0.193 64 E C 1.320 177.928 176.600 0.013 0.000 0.957 64 E CA 0.296 56.701 56.400 0.008 0.000 0.858 64 E CB 0.266 29.970 29.700 0.006 0.000 0.816 64 E HN 0.190 nan 8.360 nan 0.000 0.475 65 Q N 0.559 120.370 119.800 0.018 0.000 2.247 65 Q HA 0.034 4.374 4.340 0.000 0.000 0.211 65 Q C -0.601 175.418 176.000 0.032 0.000 0.861 65 Q CA 0.023 55.842 55.803 0.025 0.000 0.949 65 Q CB 0.635 29.391 28.738 0.030 0.000 1.115 65 Q HN 0.097 nan 8.270 nan 0.000 0.507 66 D N 0.024 120.440 120.400 0.026 0.000 2.708 66 D HA -0.173 4.467 4.640 0.000 0.000 0.236 66 D C -1.228 175.096 176.300 0.039 0.000 1.146 66 D CA 0.160 54.177 54.000 0.028 0.000 0.662 66 D CB -1.273 39.544 40.800 0.029 0.000 1.059 66 D HN 0.333 nan 8.370 nan 0.000 0.428 67 C N 1.089 120.413 119.300 0.041 0.000 2.624 67 C HA 0.261 4.721 4.460 0.000 0.000 0.397 67 C C 2.640 177.651 174.990 0.036 0.000 1.331 67 C CA -0.281 58.770 59.018 0.055 0.000 1.716 67 C CB -1.237 26.540 27.740 0.061 0.000 2.452 67 C HN 0.740 nan 8.230 nan 0.000 0.586 68 C N 2.625 121.949 119.300 0.040 0.000 2.435 68 C HA 0.172 4.632 4.460 0.000 0.000 0.279 68 C C 0.551 175.538 174.990 -0.005 0.000 1.321 68 C CA 0.278 59.303 59.018 0.012 0.000 1.752 68 C CB -1.316 26.432 27.740 0.014 0.000 1.959 68 C HN 0.772 nan 8.230 nan 0.000 0.500 69 L N 0.398 121.631 121.223 0.016 0.000 2.410 69 L HA 0.779 5.119 4.340 0.000 0.000 0.270 69 L C -1.082 175.807 176.870 0.033 0.000 0.983 69 L CA -0.942 53.903 54.840 0.008 0.000 0.822 69 L CB 1.372 43.444 42.059 0.023 0.000 1.285 69 L HN 0.251 nan 8.230 nan 0.000 0.409 70 I N 5.664 126.242 120.570 0.014 0.000 2.436 70 I HA 0.584 4.754 4.170 0.000 0.000 0.289 70 I C -0.675 175.458 176.117 0.027 0.000 1.010 70 I CA -0.967 60.352 61.300 0.032 0.000 1.098 70 I CB 2.087 40.097 38.000 0.018 0.000 1.266 70 I HN 0.490 nan 8.210 nan 0.000 0.434 71 V N 1.982 121.929 119.914 0.056 0.000 2.628 71 V HA 0.846 4.966 4.120 0.000 0.000 0.306 71 V C -0.042 176.088 176.094 0.061 0.000 1.045 71 V CA -0.367 61.966 62.300 0.056 0.000 0.905 71 V CB 1.505 33.373 31.823 0.075 0.000 0.997 71 V HN 0.808 nan 8.190 nan 0.000 0.436 72 T N 0.061 114.644 114.554 0.049 0.000 2.932 72 T HA 0.769 5.119 4.350 0.000 0.000 0.289 72 T C -0.236 174.496 174.700 0.053 0.000 1.039 72 T CA -0.368 61.760 62.100 0.047 0.000 1.024 72 T CB 1.814 70.698 68.868 0.028 0.000 1.090 72 T HN 1.248 nan 8.240 nan 0.000 0.496 73 T N 0.058 114.645 114.554 0.055 0.000 2.921 73 T HA 0.682 5.032 4.350 0.000 0.000 0.297 73 T C -0.063 174.663 174.700 0.044 0.000 1.013 73 T CA 0.765 62.897 62.100 0.053 0.000 0.990 73 T CB 0.426 69.332 68.868 0.063 0.000 1.023 73 T HN 2.081 nan 8.240 nan 0.000 0.447 74 G N 1.789 110.612 108.800 0.038 0.000 2.650 74 G HA2 0.419 4.379 3.960 0.000 0.000 0.686 74 G HA3 0.419 4.379 3.960 0.000 0.000 0.686 74 G C 0.555 175.470 174.900 0.025 0.000 1.205 74 G CA 0.310 45.428 45.100 0.031 0.000 0.781 74 G HN 2.193 nan 8.290 nan 0.000 0.648 75 G N -0.597 108.216 108.800 0.022 0.000 2.256 75 G HA2 0.183 4.143 3.960 0.000 0.000 0.272 75 G HA3 0.183 4.143 3.960 0.000 0.000 0.272 75 G C 0.876 175.787 174.900 0.018 0.000 1.076 75 G CA 1.480 46.590 45.100 0.018 0.000 0.882 75 G HN 2.621 nan 8.290 nan 0.000 0.497 76 T N -3.070 111.498 114.554 0.022 0.000 3.145 76 T HA 0.594 4.944 4.350 0.000 0.000 0.281 76 T C 1.270 175.984 174.700 0.024 0.000 1.003 76 T CA 0.920 63.035 62.100 0.024 0.000 0.901 76 T CB 1.183 70.068 68.868 0.030 0.000 1.112 76 T HN 1.298 nan 8.240 nan 0.000 0.535 77 G N 2.258 111.071 108.800 0.021 0.000 2.531 77 G HA2 0.550 4.510 3.960 0.000 0.000 0.281 77 G HA3 0.550 4.510 3.960 0.000 0.000 0.281 77 G C -1.635 173.275 174.900 0.017 0.000 1.382 77 G CA -1.485 43.627 45.100 0.020 0.000 1.045 77 G HN 0.058 nan 8.290 nan 0.000 0.533 78 P HA 0.159 nan 4.420 nan 0.000 0.245 78 P C 0.728 178.035 177.300 0.011 0.000 1.206 78 P CA 0.412 63.520 63.100 0.013 0.000 0.781 78 P CB 0.140 31.848 31.700 0.013 0.000 0.994 79 A N 1.117 123.944 122.820 0.012 0.000 2.483 79 A HA 0.031 4.351 4.320 0.000 0.000 0.238 79 A C 1.797 179.386 177.584 0.009 0.000 1.070 79 A CA -0.111 51.932 52.037 0.010 0.000 0.770 79 A CB 0.034 19.041 19.000 0.011 0.000 1.008 79 A HN 0.006 nan 8.150 nan 0.000 0.497 80 K N 0.802 121.207 120.400 0.008 0.000 2.059 80 K HA -0.194 4.126 4.320 0.000 0.000 0.212 80 K C 1.718 178.322 176.600 0.006 0.000 1.050 80 K CA 2.089 58.380 56.287 0.007 0.000 0.927 80 K CB -0.133 32.371 32.500 0.006 0.000 0.714 80 K HN 0.734 nan 8.250 nan 0.000 0.447 81 R N 0.502 121.006 120.500 0.007 0.000 2.313 81 R HA 0.000 4.340 4.340 0.000 0.000 0.199 81 R C -0.410 175.894 176.300 0.007 0.000 0.958 81 R CA 0.160 56.264 56.100 0.006 0.000 1.047 81 R CB 0.134 30.438 30.300 0.006 0.000 0.955 81 R HN 0.185 nan 8.270 nan 0.000 0.481 82 D N 0.981 121.387 120.400 0.009 0.000 2.383 82 D HA -0.004 4.636 4.640 0.000 0.000 0.245 82 D C 0.772 177.078 176.300 0.009 0.000 1.263 82 D CA 0.248 54.254 54.000 0.010 0.000 0.936 82 D CB 1.248 42.056 40.800 0.013 0.000 1.053 82 D HN 0.001 nan 8.370 nan 0.000 0.507 83 V N -0.133 119.786 119.914 0.007 0.000 3.252 83 V HA 0.107 4.227 4.120 0.000 0.000 0.320 83 V C 1.461 177.558 176.094 0.005 0.000 1.459 83 V CA -0.269 62.035 62.300 0.005 0.000 1.095 83 V CB 0.324 32.148 31.823 0.003 0.000 0.997 83 V HN 0.206 nan 8.190 nan 0.000 0.469 84 T N 2.131 116.689 114.554 0.007 0.000 2.746 84 T HA -0.021 4.329 4.350 0.000 0.000 0.267 84 T C -0.278 174.425 174.700 0.006 0.000 1.039 84 T CA 2.519 64.623 62.100 0.006 0.000 1.142 84 T CB -0.970 67.904 68.868 0.011 0.000 0.866 84 T HN 0.519 nan 8.240 nan 0.000 0.444 85 P HA 0.004 nan 4.420 nan 0.000 0.217 85 P C 1.242 178.544 177.300 0.004 0.000 1.150 85 P CA 1.008 64.113 63.100 0.008 0.000 0.832 85 P CB -0.021 31.687 31.700 0.012 0.000 0.787 86 E N -0.114 120.088 120.200 0.004 0.000 2.077 86 E HA -0.142 4.208 4.350 0.000 0.000 0.193 86 E C 2.149 178.748 176.600 -0.001 0.000 0.989 86 E CA 1.559 57.960 56.400 0.002 0.000 0.800 86 E CB -1.053 28.648 29.700 0.002 0.000 0.746 86 E HN 0.140 nan 8.360 nan 0.000 0.452 87 A N 0.243 123.062 122.820 -0.002 0.000 1.902 87 A HA -0.184 4.136 4.320 0.000 0.000 0.217 87 A C 2.341 179.921 177.584 -0.007 0.000 1.181 87 A CA 1.965 54.000 52.037 -0.004 0.000 0.623 87 A CB -0.925 18.072 19.000 -0.004 0.000 0.818 87 A HN 0.255 nan 8.150 nan 0.000 0.443 88 T N 0.003 114.552 114.554 -0.007 0.000 2.737 88 T HA -0.128 4.222 4.350 0.000 0.000 0.265 88 T C 1.764 176.455 174.700 -0.015 0.000 1.038 88 T CA 1.705 63.797 62.100 -0.013 0.000 1.144 88 T CB -0.267 68.593 68.868 -0.014 0.000 0.866 88 T HN 0.658 nan 8.240 nan 0.000 0.434 89 E N 1.134 121.328 120.200 -0.009 0.000 2.085 89 E HA -0.065 4.285 4.350 0.000 0.000 0.194 89 E C 2.488 179.083 176.600 -0.008 0.000 0.994 89 E CA 1.058 57.453 56.400 -0.008 0.000 0.801 89 E CB -0.247 29.451 29.700 -0.002 0.000 0.743 89 E HN 0.480 nan 8.360 nan 0.000 0.453 90 A N 0.803 123.619 122.820 -0.007 0.000 1.933 90 A HA -0.147 4.173 4.320 0.000 0.000 0.218 90 A C 2.462 180.041 177.584 -0.009 0.000 1.175 90 A CA 1.685 53.718 52.037 -0.007 0.000 0.628 90 A CB -0.633 18.364 19.000 -0.005 0.000 0.814 90 A HN 0.258 nan 8.150 nan 0.000 0.444 91 V N -3.591 116.317 119.914 -0.011 0.000 3.052 91 V HA 0.098 4.218 4.120 0.000 0.000 0.254 91 V C 1.055 177.139 176.094 -0.016 0.000 1.100 91 V CA -0.062 62.231 62.300 -0.013 0.000 1.112 91 V CB -1.531 30.285 31.823 -0.013 0.000 0.738 91 V HN 0.418 nan 8.190 nan 0.000 0.469 92 C N 3.086 122.374 119.300 -0.019 0.000 2.536 92 C HA 0.397 4.857 4.460 0.000 0.000 0.396 92 C C 1.660 176.639 174.990 -0.019 0.000 1.279 92 C CA 0.507 59.510 59.018 -0.024 0.000 2.148 92 C CB 0.680 28.401 27.740 -0.033 0.000 2.584 92 C HN 0.817 nan 8.230 nan 0.000 0.579 93 D N 0.590 120.978 120.400 -0.020 0.000 2.346 93 D HA 0.056 4.696 4.640 0.000 0.000 0.206 93 D C 0.775 177.067 176.300 -0.013 0.000 1.001 93 D CA 0.336 54.328 54.000 -0.015 0.000 0.871 93 D CB 0.260 41.052 40.800 -0.014 0.000 0.943 93 D HN 0.701 nan 8.370 nan 0.000 0.518 98 G N 0.201 109.080 108.800 0.131 0.000 2.448 98 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 98 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 98 G C 1.278 176.185 174.900 0.011 0.000 1.127 98 G CA 0.896 46.023 45.100 0.045 0.000 0.766 98 G HN 0.255 nan 8.290 nan 0.000 0.552 99 F N 1.196 121.151 119.950 0.008 0.000 2.098 99 F HA 0.093 4.620 4.527 0.000 0.000 0.294 99 F C 2.968 178.778 175.800 0.017 0.000 1.107 99 F CA 1.053 59.061 58.000 0.014 0.000 1.234 99 F CB -0.541 38.468 39.000 0.016 0.000 1.002 99 F HN 0.176 nan 8.300 nan 0.000 0.472 100 G N -0.277 108.649 108.800 0.209 0.000 2.469 100 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 100 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 100 G C 1.446 176.388 174.900 0.069 0.000 1.150 100 G CA 1.171 46.340 45.100 0.116 0.000 0.763 100 G HN 0.354 nan 8.290 nan 0.000 0.561 101 E N -0.469 119.761 120.200 0.050 0.000 2.038 101 E HA -0.064 4.286 4.350 0.000 0.000 0.195 101 E C 1.356 177.955 176.600 -0.001 0.000 1.000 101 E CA 0.340 56.750 56.400 0.016 0.000 0.803 101 E CB -0.154 29.546 29.700 0.001 0.000 0.750 101 E HN 0.340 nan 8.360 nan 0.000 0.448 105 A N 1.356 124.172 122.820 -0.006 0.000 1.902 105 A HA -0.202 4.118 4.320 0.000 0.000 0.217 105 A C 1.849 179.409 177.584 -0.041 0.000 1.181 105 A CA 2.066 54.084 52.037 -0.031 0.000 0.623 105 A CB -0.321 18.656 19.000 -0.038 0.000 0.818 105 A HN 0.271 nan 8.150 nan 0.000 0.443 106 E N -0.121 120.072 120.200 -0.012 0.000 2.072 106 E HA -0.130 4.220 4.350 0.000 0.000 0.191 106 E C 2.244 178.862 176.600 0.031 0.000 0.985 106 E CA 1.471 57.875 56.400 0.006 0.000 0.801 106 E CB -0.360 29.369 29.700 0.049 0.000 0.750 106 E HN 0.478 nan 8.360 nan 0.000 0.452 107 S N -0.812 114.922 115.700 0.057 0.000 2.383 107 S HA -0.100 4.370 4.470 0.000 0.000 0.227 107 S C 1.816 176.445 174.600 0.048 0.000 1.026 107 S CA 0.950 59.208 58.200 0.096 0.000 0.981 107 S CB -0.345 62.904 63.200 0.081 0.000 0.818 107 S HN 0.340 nan 8.310 nan 0.000 0.472 108 L N 1.799 123.012 121.223 -0.016 0.000 2.265 108 L HA 0.056 4.397 4.340 0.000 0.000 0.215 108 L C 2.044 178.825 176.870 -0.148 0.000 1.117 108 L CA 1.536 56.346 54.840 -0.051 0.000 0.782 108 L CB -0.491 41.541 42.059 -0.046 0.000 0.914 108 L HN 0.215 nan 8.230 nan 0.000 0.441 109 K N -1.138 119.085 120.400 -0.294 0.000 2.127 109 K HA -0.210 4.110 4.320 0.000 0.000 0.208 109 K C 1.438 177.588 176.600 -0.750 0.000 1.047 109 K CA 2.039 57.928 56.287 -0.663 0.000 0.927 109 K CB -0.237 31.581 32.500 -1.137 0.000 0.716 109 K HN 0.338 nan 8.250 nan 0.000 0.450 110 F N -0.885 119.069 119.950 0.006 0.000 2.711 110 F HA 0.108 4.635 4.527 0.000 0.000 0.296 110 F C 0.342 176.146 175.800 0.007 0.000 1.096 110 F CA -0.641 57.363 58.000 0.007 0.000 1.280 110 F CB 0.719 39.723 39.000 0.008 0.000 1.060 110 F HN -0.283 nan 8.300 nan 0.000 0.608 111 V N -2.565 117.432 119.914 0.139 0.000 2.569 111 V HA 0.458 4.578 4.120 0.000 0.000 0.301 111 V C -2.375 173.744 176.094 0.043 0.000 1.044 111 V CA -2.039 60.313 62.300 0.087 0.000 0.874 111 V CB 1.833 33.710 31.823 0.090 0.000 1.002 111 V HN -0.219 nan 8.190 nan 0.000 0.424 112 P HA -0.111 nan 4.420 nan 0.000 0.218 112 P C 1.508 178.819 177.300 0.017 0.000 1.146 112 P CA 2.133 65.242 63.100 0.015 0.000 0.813 112 P CB 0.019 31.728 31.700 0.015 0.000 0.778 113 T N -3.992 110.577 114.554 0.025 0.000 3.160 113 T HA 0.220 4.570 4.350 0.000 0.000 0.257 113 T C 1.728 176.445 174.700 0.027 0.000 1.147 113 T CA 0.524 62.639 62.100 0.024 0.000 1.064 113 T CB -0.774 68.110 68.868 0.026 0.000 0.949 113 T HN -0.004 nan 8.240 nan 0.000 0.526 114 A N 2.858 125.696 122.820 0.030 0.000 1.986 114 A HA -0.042 4.278 4.320 0.000 0.000 0.220 114 A C 2.273 179.871 177.584 0.024 0.000 1.171 114 A CA 1.656 53.711 52.037 0.031 0.000 0.640 114 A CB -0.965 18.051 19.000 0.026 0.000 0.811 114 A HN 0.890 nan 8.150 nan 0.000 0.451 115 I N -3.031 117.550 120.570 0.017 0.000 3.083 115 I HA -0.048 4.122 4.170 0.000 0.000 0.273 115 I C 1.414 177.541 176.117 0.017 0.000 1.297 115 I CA 0.902 62.210 61.300 0.014 0.000 1.452 115 I CB -0.267 37.738 38.000 0.009 0.000 1.078 115 I HN 0.203 nan 8.210 nan 0.000 0.484 116 L N 0.582 121.816 121.223 0.019 0.000 2.509 116 L HA 0.129 4.469 4.340 0.000 0.000 0.222 116 L C 1.457 178.340 176.870 0.022 0.000 1.123 116 L CA -0.013 54.839 54.840 0.019 0.000 0.856 116 L CB -0.360 41.710 42.059 0.019 0.000 0.985 116 L HN 0.228 nan 8.230 nan 0.000 0.456 117 S N 0.687 116.403 115.700 0.026 0.000 2.510 117 S HA 0.135 4.605 4.470 0.000 0.000 0.279 117 S C 1.015 175.633 174.600 0.029 0.000 1.284 117 S CA -0.310 57.908 58.200 0.030 0.000 1.059 117 S CB 0.462 63.685 63.200 0.038 0.000 0.901 117 S HN 0.280 nan 8.310 nan 0.000 0.491 118 R N 2.729 123.246 120.500 0.028 0.000 2.466 118 R HA 0.152 4.492 4.340 0.000 0.000 0.279 118 R C 0.159 176.478 176.300 0.031 0.000 0.976 118 R CA -0.148 55.968 56.100 0.027 0.000 1.081 118 R CB 0.240 30.552 30.300 0.021 0.000 1.215 118 R HN 0.693 nan 8.270 nan 0.000 0.546 119 Q N 0.710 120.534 119.800 0.039 0.000 2.304 119 Q HA -0.025 4.315 4.340 0.000 0.000 0.301 119 Q C 0.190 176.221 176.000 0.052 0.000 1.063 119 Q CA 0.955 56.785 55.803 0.046 0.000 0.947 119 Q CB 0.964 29.737 28.738 0.059 0.000 1.201 119 Q HN -0.028 nan 8.270 nan 0.000 0.389 120 T N -0.110 114.469 114.554 0.043 0.000 2.669 120 T HA 0.854 5.204 4.350 0.000 0.000 0.283 120 T C -1.902 172.806 174.700 0.012 0.000 1.019 120 T CA -0.103 62.022 62.100 0.042 0.000 1.039 120 T CB 1.617 70.500 68.868 0.026 0.000 1.374 120 T HN 0.677 nan 8.240 nan 0.000 0.523 121 A N -0.505 122.300 122.820 -0.025 0.000 2.604 121 A HA 0.891 5.211 4.320 0.000 0.000 0.295 121 A C -0.314 177.185 177.584 -0.142 0.000 1.067 121 A CA -0.004 51.940 52.037 -0.155 0.000 0.683 121 A CB 1.352 20.121 19.000 -0.386 0.000 1.281 121 A HN 1.435 nan 8.150 nan 0.000 0.407 122 G N -0.627 108.068 108.800 -0.176 0.000 2.548 122 G HA2 0.606 4.566 3.960 0.000 0.000 0.301 122 G HA3 0.606 4.566 3.960 0.000 0.000 0.301 122 G C -1.856 172.968 174.900 -0.127 0.000 1.349 122 G CA -0.666 44.363 45.100 -0.120 0.000 0.792 122 G HN 0.928 nan 8.290 nan 0.000 0.481 123 L N 0.197 121.370 121.223 -0.084 0.000 2.346 123 L HA 0.701 5.041 4.340 0.000 0.000 0.276 123 L C 0.162 177.002 176.870 -0.049 0.000 1.006 123 L CA -0.855 53.942 54.840 -0.072 0.000 0.817 123 L CB 2.236 44.259 42.059 -0.060 0.000 1.272 123 L HN 0.511 nan 8.230 nan 0.000 0.421 124 R N 2.025 122.499 120.500 -0.044 0.000 2.320 124 R HA 0.538 4.878 4.340 0.000 0.000 0.319 124 R C 0.595 176.879 176.300 -0.027 0.000 0.969 124 R CA 0.494 56.575 56.100 -0.031 0.000 0.857 124 R CB 1.125 31.409 30.300 -0.026 0.000 1.160 124 R HN 0.876 nan 8.270 nan 0.000 0.491 125 G N 4.106 112.892 108.800 -0.024 0.000 2.634 125 G HA2 -0.442 3.518 3.960 0.000 0.000 0.318 125 G HA3 -0.442 3.518 3.960 0.000 0.000 0.318 125 G C 0.154 175.037 174.900 -0.027 0.000 1.207 125 G CA 0.761 45.848 45.100 -0.021 0.000 0.987 125 G HN 0.794 nan 8.290 nan 0.000 0.547 126 D N 0.506 120.892 120.400 -0.025 0.000 2.388 126 D HA 0.426 5.066 4.640 0.000 0.000 0.221 126 D C 0.593 176.873 176.300 -0.034 0.000 1.133 126 D CA 0.577 54.559 54.000 -0.030 0.000 0.831 126 D CB 0.221 41.006 40.800 -0.024 0.000 0.962 126 D HN 0.379 nan 8.370 nan 0.000 0.502 127 S N 0.487 116.166 115.700 -0.035 0.000 2.451 127 S HA 0.441 4.911 4.470 0.000 0.000 0.301 127 S C -0.593 173.969 174.600 -0.063 0.000 1.116 127 S CA -0.853 57.324 58.200 -0.038 0.000 1.093 127 S CB 1.546 64.732 63.200 -0.023 0.000 1.017 127 S HN 0.283 nan 8.310 nan 0.000 0.482 128 L N 4.879 126.053 121.223 -0.082 0.000 2.292 128 L HA 0.602 4.942 4.340 0.000 0.000 0.284 128 L C -1.104 175.690 176.870 -0.128 0.000 1.065 128 L CA -0.009 54.748 54.840 -0.138 0.000 0.806 128 L CB 0.252 42.204 42.059 -0.178 0.000 1.175 128 L HN 0.603 nan 8.230 nan 0.000 0.431 129 I N 5.853 126.332 120.570 -0.152 0.000 2.389 129 I HA 0.455 4.625 4.170 0.000 0.000 0.288 129 I C -0.980 175.044 176.117 -0.155 0.000 0.999 129 I CA -0.781 60.454 61.300 -0.109 0.000 1.129 129 I CB 1.874 39.832 38.000 -0.070 0.000 1.288 129 I HN 0.259 nan 8.210 nan 0.000 0.444 130 V N 5.320 125.172 119.914 -0.105 0.000 2.531 130 V HA 0.303 4.423 4.120 0.000 0.000 0.301 130 V C -0.289 175.804 176.094 -0.003 0.000 1.034 130 V CA -0.842 61.405 62.300 -0.089 0.000 0.865 130 V CB 1.907 33.694 31.823 -0.060 0.000 0.995 130 V HN 0.692 nan 8.190 nan 0.000 0.424 131 N N 4.978 123.687 118.700 0.014 0.000 2.408 131 N HA 0.566 5.306 4.740 0.000 0.000 0.257 131 N C -0.794 174.755 175.510 0.064 0.000 1.064 131 N CA -0.458 52.613 53.050 0.036 0.000 0.952 131 N CB 1.059 39.565 38.487 0.032 0.000 1.093 131 N HN 0.522 nan 8.380 nan 0.000 0.490 132 L N 3.138 124.400 121.223 0.066 0.000 2.365 132 L HA 0.603 4.943 4.340 0.000 0.000 0.267 132 L C -1.790 175.118 176.870 0.063 0.000 1.033 132 L CA -2.008 52.877 54.840 0.076 0.000 0.802 132 L CB 0.925 43.030 42.059 0.076 0.000 1.267 132 L HN 0.336 nan 8.230 nan 0.000 0.457 133 P HA 0.116 nan 4.420 nan 0.000 0.307 133 P C 0.065 177.393 177.300 0.047 0.000 1.306 133 P CA -0.253 62.879 63.100 0.054 0.000 0.742 133 P CB 0.750 32.485 31.700 0.057 0.000 1.349 134 G N -0.984 107.841 108.800 0.041 0.000 2.556 134 G HA2 -0.008 3.952 3.960 0.000 0.000 0.209 134 G HA3 -0.008 3.952 3.960 0.000 0.000 0.209 134 G C 0.576 175.495 174.900 0.032 0.000 1.159 134 G CA 0.197 45.320 45.100 0.037 0.000 0.828 134 G HN 0.402 nan 8.290 nan 0.000 0.553 135 K N 1.105 121.522 120.400 0.028 0.000 2.350 135 K HA 0.204 4.524 4.320 0.000 0.000 0.279 135 K C -1.535 175.073 176.600 0.013 0.000 1.027 135 K CA -1.503 54.795 56.287 0.019 0.000 0.969 135 K CB 1.706 34.214 32.500 0.014 0.000 0.954 135 K HN -0.122 nan 8.250 nan 0.000 0.474 136 P HA -0.250 nan 4.420 nan 0.000 0.216 136 P C 0.648 177.941 177.300 -0.011 0.000 1.153 136 P CA 1.438 64.536 63.100 -0.004 0.000 0.858 136 P CB 0.186 31.881 31.700 -0.008 0.000 0.789 137 K N -0.397 119.994 120.400 -0.016 0.000 2.026 137 K HA -0.111 4.209 4.320 0.000 0.000 0.208 137 K C 2.017 178.610 176.600 -0.011 0.000 1.048 137 K CA 1.919 58.188 56.287 -0.029 0.000 0.929 137 K CB -0.394 32.074 32.500 -0.054 0.000 0.713 137 K HN 0.007 nan 8.250 nan 0.000 0.439 138 S N 1.076 116.780 115.700 0.006 0.000 2.383 138 S HA -0.094 4.377 4.470 0.000 0.000 0.227 138 S C 1.921 176.549 174.600 0.048 0.000 1.026 138 S CA 1.254 59.476 58.200 0.038 0.000 0.981 138 S CB -0.237 62.991 63.200 0.047 0.000 0.818 138 S HN 0.275 nan 8.310 nan 0.000 0.472 139 I N 1.224 121.813 120.570 0.033 0.000 2.226 139 I HA -0.198 3.972 4.170 0.000 0.000 0.245 139 I C 2.724 178.859 176.117 0.031 0.000 1.100 139 I CA 1.173 62.493 61.300 0.034 0.000 1.374 139 I CB -0.191 37.820 38.000 0.017 0.000 1.057 139 I HN 0.149 nan 8.210 nan 0.000 0.413 140 R N 1.415 121.921 120.500 0.010 0.000 2.075 140 R HA -0.167 4.173 4.340 0.000 0.000 0.232 140 R C 1.981 178.322 176.300 0.067 0.000 1.126 140 R CA 1.696 57.801 56.100 0.010 0.000 0.963 140 R CB -0.422 29.870 30.300 -0.015 0.000 0.858 140 R HN 0.355 nan 8.270 nan 0.000 0.435 141 E N -0.772 119.468 120.200 0.067 0.000 2.110 141 E HA -0.191 4.159 4.350 0.000 0.000 0.193 141 E C 2.146 178.815 176.600 0.116 0.000 0.988 141 E CA 1.284 57.743 56.400 0.099 0.000 0.804 141 E CB -0.299 29.468 29.700 0.113 0.000 0.745 141 E HN 0.416 nan 8.360 nan 0.000 0.458 142 C N 0.495 119.861 119.300 0.111 0.000 2.462 142 C HA -0.068 4.392 4.460 0.000 0.000 0.278 142 C C 2.467 177.550 174.990 0.155 0.000 1.253 142 C CA 0.529 59.619 59.018 0.120 0.000 1.713 142 C CB -0.946 26.861 27.740 0.111 0.000 2.049 142 C HN 0.382 nan 8.230 nan 0.000 0.477 143 L N 0.761 122.089 121.223 0.176 0.000 2.079 143 L HA -0.133 4.207 4.340 0.000 0.000 0.210 143 L C 2.362 179.424 176.870 0.321 0.000 1.081 143 L CA 1.852 56.858 54.840 0.277 0.000 0.752 143 L CB -0.793 41.400 42.059 0.224 0.000 0.896 143 L HN 0.356 nan 8.230 nan 0.000 0.433 144 D N 0.062 120.614 120.400 0.252 0.000 2.149 144 D HA -0.165 4.475 4.640 0.000 0.000 0.198 144 D C 2.183 178.546 176.300 0.104 0.000 0.990 144 D CA 1.505 55.612 54.000 0.178 0.000 0.839 144 D CB 0.031 40.915 40.800 0.139 0.000 0.948 144 D HN 0.345 nan 8.370 nan 0.000 0.460 145 A N 0.329 123.208 122.820 0.099 0.000 1.897 145 A HA -0.074 4.246 4.320 0.000 0.000 0.215 145 A C 2.361 179.953 177.584 0.013 0.000 1.181 145 A CA 1.851 53.914 52.037 0.044 0.000 0.620 145 A CB -0.446 18.577 19.000 0.038 0.000 0.821 145 A HN 0.230 nan 8.150 nan 0.000 0.443 146 V N -4.757 115.197 119.914 0.067 0.000 3.125 146 V HA 0.142 4.262 4.120 0.000 0.000 0.249 146 V C 2.127 178.272 176.094 0.085 0.000 1.113 146 V CA 1.108 63.409 62.300 0.002 0.000 1.106 146 V CB -0.922 30.942 31.823 0.068 0.000 0.768 146 V HN 0.311 nan 8.190 nan 0.000 0.468 147 F N 2.636 122.611 119.950 0.043 0.000 2.216 147 F HA 0.083 4.610 4.527 0.000 0.000 0.300 147 F C -0.225 175.536 175.800 -0.065 0.000 1.085 147 F CA 1.707 59.718 58.000 0.019 0.000 1.326 147 F CB -1.201 37.807 39.000 0.014 0.000 1.027 147 F HN 0.271 nan 8.300 nan 0.000 0.497 148 P HA -0.195 nan 4.420 nan 0.000 0.222 148 P C 0.882 178.146 177.300 -0.059 0.000 1.142 148 P CA 1.948 65.029 63.100 -0.032 0.000 0.788 148 P CB -0.234 31.454 31.700 -0.020 0.000 0.767 149 A N -2.036 120.732 122.820 -0.085 0.000 2.220 149 A HA 0.119 4.439 4.320 0.000 0.000 0.211 149 A C 1.933 179.495 177.584 -0.037 0.000 1.176 149 A CA 0.148 52.168 52.037 -0.027 0.000 0.834 149 A CB -0.899 18.055 19.000 -0.075 0.000 0.868 149 A HN 0.093 nan 8.150 nan 0.000 0.488 150 I N 0.180 120.612 120.570 -0.230 0.000 2.277 150 I HA -0.084 4.086 4.170 0.000 0.000 0.243 150 I C -0.705 175.222 176.117 -0.316 0.000 1.094 150 I CA 0.875 61.996 61.300 -0.298 0.000 1.393 150 I CB -0.860 36.816 38.000 -0.541 0.000 1.078 150 I HN 0.143 nan 8.210 nan 0.000 0.417 151 P HA -0.226 nan 4.420 nan 0.000 0.215 151 P C 1.515 178.717 177.300 -0.163 0.000 1.153 151 P CA 1.472 64.398 63.100 -0.289 0.000 0.853 151 P CB -0.123 31.398 31.700 -0.298 0.000 0.788 152 Y N -0.419 119.757 120.300 -0.207 0.000 2.242 152 Y HA -0.216 4.334 4.550 0.000 0.000 0.291 152 Y C 2.475 178.325 175.900 -0.084 0.000 1.137 152 Y CA 0.734 58.753 58.100 -0.135 0.000 1.181 152 Y CB -1.197 37.210 38.460 -0.089 0.000 0.989 152 Y HN -0.004 nan 8.280 nan 0.000 0.527 153 C N 0.246 119.481 119.300 -0.108 0.000 2.413 153 C HA -0.217 4.243 4.460 0.000 0.000 0.276 153 C C 2.726 177.609 174.990 -0.179 0.000 1.236 153 C CA 1.644 60.577 59.018 -0.143 0.000 1.735 153 C CB -1.496 26.233 27.740 -0.018 0.000 2.031 153 C HN 0.624 nan 8.230 nan 0.000 0.474 154 I N 0.813 121.290 120.570 -0.154 0.000 2.315 154 I HA -0.144 4.026 4.170 0.000 0.000 0.248 154 I C 2.147 178.188 176.117 -0.126 0.000 1.117 154 I CA 1.704 62.929 61.300 -0.126 0.000 1.404 154 I CB -0.622 37.312 38.000 -0.108 0.000 1.071 154 I HN 0.337 nan 8.210 nan 0.000 0.419 155 D N 1.211 121.515 120.400 -0.161 0.000 2.116 155 D HA -0.092 4.548 4.640 0.000 0.000 0.193 155 D C 1.306 177.501 176.300 -0.175 0.000 0.998 155 D CA 1.012 54.937 54.000 -0.125 0.000 0.836 155 D CB -0.362 40.379 40.800 -0.099 0.000 0.951 155 D HN 0.194 nan 8.370 nan 0.000 0.449 159 G N 2.024 110.818 108.800 -0.010 0.000 2.525 159 G HA2 0.475 4.435 3.960 0.000 0.000 0.287 159 G HA3 0.475 4.435 3.960 0.000 0.000 0.287 159 G C -2.224 172.697 174.900 0.035 0.000 1.350 159 G CA -0.989 44.114 45.100 0.006 0.000 1.039 159 G HN -0.132 nan 8.290 nan 0.000 0.513 160 P HA -0.010 nan 4.420 nan 0.000 0.267 160 P C -1.274 176.088 177.300 0.104 0.000 1.200 160 P CA 0.037 63.190 63.100 0.089 0.000 0.772 160 P CB 0.451 32.204 31.700 0.088 0.000 0.855 161 Y N 2.724 123.040 120.300 0.026 0.000 2.539 161 Y HA 0.209 4.759 4.550 0.000 0.000 0.352 161 Y C 0.288 176.214 175.900 0.042 0.000 1.004 161 Y CA -0.117 57.999 58.100 0.027 0.000 1.278 161 Y CB -0.100 38.376 38.460 0.026 0.000 1.136 161 Y HN 0.162 nan 8.280 nan 0.000 0.528 162 L N 6.589 127.726 121.223 -0.142 0.000 2.331 162 L HA 0.249 4.589 4.340 0.000 0.000 0.278 162 L C -0.183 176.657 176.870 -0.051 0.000 1.106 162 L CA -0.071 54.744 54.840 -0.042 0.000 0.824 162 L CB 0.679 42.712 42.059 -0.044 0.000 1.142 162 L HN 0.575 nan 8.230 nan 0.000 0.443 163 E N 2.500 122.761 120.200 0.102 0.000 2.171 163 E HA 0.403 4.753 4.350 0.000 0.000 0.271 163 E C -1.244 175.425 176.600 0.114 0.000 0.916 163 E CA -0.653 55.827 56.400 0.133 0.000 0.774 163 E CB 2.047 31.863 29.700 0.194 0.000 1.128 163 E HN 0.527 nan 8.360 nan 0.000 0.403 164 C N 2.118 121.477 119.300 0.097 0.000 2.529 164 C HA 0.336 4.796 4.460 0.000 0.000 0.329 164 C C 0.311 175.347 174.990 0.077 0.000 1.194 164 C CA -1.003 58.071 59.018 0.093 0.000 1.779 164 C CB 0.980 28.771 27.740 0.085 0.000 2.322 164 C HN 0.718 nan 8.230 nan 0.000 0.500 165 N N 1.432 120.178 118.700 0.076 0.000 2.399 165 N HA 0.046 4.786 4.740 0.000 0.000 0.259 165 N C 0.895 176.433 175.510 0.046 0.000 1.160 165 N CA 0.336 53.424 53.050 0.064 0.000 0.946 165 N CB 0.297 38.827 38.487 0.072 0.000 1.156 165 N HN 0.658 nan 8.380 nan 0.000 0.489 166 E N 2.207 122.430 120.200 0.040 0.000 2.418 166 E HA -0.064 4.286 4.350 0.000 0.000 0.197 166 E C 1.001 177.616 176.600 0.025 0.000 1.026 166 E CA 0.413 56.829 56.400 0.028 0.000 0.862 166 E CB 0.156 29.874 29.700 0.030 0.000 0.799 166 E HN 0.710 nan 8.360 nan 0.000 0.518 167 A N 0.693 123.531 122.820 0.030 0.000 2.119 167 A HA -0.020 4.300 4.320 0.000 0.000 0.216 167 A C 2.213 179.816 177.584 0.032 0.000 1.152 167 A CA 0.636 52.690 52.037 0.029 0.000 0.708 167 A CB 0.163 19.181 19.000 0.030 0.000 0.805 167 A HN 0.089 nan 8.150 nan 0.000 0.460 168 V N -1.548 118.390 119.914 0.039 0.000 2.788 168 V HA 0.381 4.501 4.120 0.000 0.000 0.241 168 V C 0.632 176.738 176.094 0.020 0.000 1.083 168 V CA 1.011 63.346 62.300 0.058 0.000 1.103 168 V CB 0.229 32.117 31.823 0.107 0.000 0.800 168 V HN 0.481 nan 8.190 nan 0.000 0.476 169 I N 0.860 121.409 120.570 -0.036 0.000 2.722 169 I HA 0.357 4.527 4.170 0.000 0.000 0.292 169 I C -1.399 174.681 176.117 -0.061 0.000 1.267 169 I CA -0.624 60.600 61.300 -0.128 0.000 1.036 169 I CB 2.060 39.783 38.000 -0.462 0.000 1.281 169 I HN 0.148 nan 8.210 nan 0.000 0.423 170 K N 7.393 127.772 120.400 -0.036 0.000 2.473 170 K HA 0.542 4.862 4.320 0.000 0.000 0.246 170 K C -2.823 173.787 176.600 0.017 0.000 1.011 170 K CA -1.575 54.714 56.287 0.003 0.000 0.984 170 K CB 0.928 33.441 32.500 0.022 0.000 1.250 170 K HN 0.195 nan 8.250 nan 0.000 0.454 171 P HA 0.019 nan 4.420 nan 0.000 0.271 171 P C -1.007 176.317 177.300 0.040 0.000 1.216 171 P CA -0.231 62.869 63.100 0.000 0.000 0.776 171 P CB 0.380 32.047 31.700 -0.055 0.000 0.881 172 F N 3.866 123.752 119.950 -0.107 0.000 2.408 172 F HA 0.402 4.929 4.527 -0.000 0.000 0.344 172 F C 0.426 176.098 175.800 -0.214 0.000 1.112 172 F CA -0.545 57.372 58.000 -0.138 0.000 1.096 172 F CB 1.059 39.976 39.000 -0.138 0.000 1.129 172 F HN 0.177 nan 8.300 nan 0.000 0.486 173 R N 6.903 126.860 120.500 -0.905 0.000 2.412 173 R HA 0.356 4.696 4.340 0.000 0.000 0.304 173 R C -2.362 173.240 176.300 -1.163 0.000 1.066 173 R CA -1.655 53.897 56.100 -0.914 0.000 0.923 173 R CB 1.048 31.132 30.300 -0.359 0.000 1.156 173 R HN 0.483 nan 8.270 nan 0.000 0.513 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.658 63.100 -0.736 0.000 0.800 174 P CB 0.000 31.480 31.700 -0.366 0.000 0.726