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 2j91_1_B DATA FIRST_RESID 5 DATA SEQUENCE GDHGSPDSYR SPLASRYASP EMCFVFSDRY KFRTWRQLWL WLAEAEQTLG DATA SEQUENCE LPITDEQIRE MKSNLENIDF KMAAEEEKRL RHDVMAHVHT FGHCCXXAAG DATA SEQUENCE IIHLGATSCY VGDNTDLIIL RNALDLLLPK LARVISRLAD FAKERASLPT DATA SEQUENCE LGFTHFQPAQ LTTVGKRCCL WIQDLCMDLQ NLKRVRDDLR FRGVKGTTGT DATA SEQUENCE QASFLQLFEG DDHKVEQLDK MVTEKAGFKR AFIITGQTYT RKVDIEVLSV DATA SEQUENCE LASLGASVHK ICTDIRLLAN LKEMEEPFXX XXXXXXXMPY KRNPMRSERC DATA SEQUENCE CSLARHLMTL VMDPLQTASV QWFERTLDDS ANRRICLAEA FLTADTILNT DATA SEQUENCE LQNISEGLVV YPKVIERRIR QELPFMATEN IIMAMVKAGG SRQDCHEKIR DATA SEQUENCE VLSQQAASVV KQEGGDNDLI ERIQVDAYFS PIHSQLDHLL DPSSFTGRAS DATA SEQUENCE QQVQRFLEEE VYPLLKPYES XXXVKAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 5 G C 0.000 174.859 174.900 -0.068 0.000 0.946 5 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 6 D N 0.556 120.892 120.400 -0.106 0.000 2.324 6 D HA -0.018 4.627 4.640 0.008 0.000 0.212 6 D C 0.925 177.032 176.300 -0.322 0.000 0.984 6 D CA 0.713 54.592 54.000 -0.201 0.000 0.885 6 D CB 0.248 40.910 40.800 -0.231 0.000 0.996 6 D HN 0.559 nan 8.370 nan 0.000 0.505 7 H N -0.146 118.896 119.070 -0.046 0.000 2.551 7 H HA 0.459 5.020 4.556 0.008 0.000 0.271 7 H C 0.918 176.207 175.328 -0.065 0.000 0.984 7 H CA 0.300 56.312 56.048 -0.059 0.000 1.164 7 H CB 0.952 30.671 29.762 -0.072 0.000 1.437 7 H HN 0.393 nan 8.280 nan 0.000 0.550 8 G N 0.034 108.843 108.800 0.016 0.000 2.525 8 G HA2 -0.207 3.758 3.960 0.008 0.000 0.685 8 G HA3 -0.207 3.758 3.960 0.008 0.000 0.685 8 G C -0.489 174.408 174.900 -0.005 0.000 1.290 8 G CA -0.438 44.660 45.100 -0.002 0.000 0.915 8 G HN 0.257 nan 8.290 nan 0.000 0.548 9 S N 0.417 116.113 115.700 -0.007 0.000 2.562 9 S HA 0.514 4.989 4.470 0.008 0.000 0.281 9 S C -0.433 174.162 174.600 -0.010 0.000 1.333 9 S CA -0.134 58.063 58.200 -0.006 0.000 1.052 9 S CB 0.977 64.177 63.200 -0.000 0.000 0.884 9 S HN 0.538 nan 8.310 nan 0.000 0.506 10 P HA 0.128 nan 4.420 nan 0.000 0.242 10 P C -0.069 177.229 177.300 -0.003 0.000 1.197 10 P CA 0.401 63.492 63.100 -0.015 0.000 0.765 10 P CB 0.003 31.694 31.700 -0.015 0.000 0.936 11 D N -1.282 119.121 120.400 0.004 0.000 2.349 11 D HA 0.065 4.710 4.640 0.008 0.000 0.224 11 D C 0.569 176.885 176.300 0.026 0.000 1.029 11 D CA 0.693 54.701 54.000 0.013 0.000 0.879 11 D CB 0.142 40.950 40.800 0.012 0.000 0.906 11 D HN 0.076 nan 8.370 nan 0.000 0.528 12 S N -1.134 114.583 115.700 0.028 0.000 2.632 12 S HA 0.297 4.772 4.470 0.008 0.000 0.289 12 S C -1.207 173.437 174.600 0.073 0.000 1.115 12 S CA -0.819 57.417 58.200 0.060 0.000 0.889 12 S CB 0.795 64.031 63.200 0.060 0.000 1.116 12 S HN 0.088 nan 8.310 nan 0.000 0.486 13 Y N 2.870 123.168 120.300 -0.003 0.000 2.810 13 Y HA 0.246 4.801 4.550 0.008 0.000 0.332 13 Y C 0.112 176.008 175.900 -0.007 0.000 1.243 13 Y CA 0.838 58.934 58.100 -0.008 0.000 1.537 13 Y CB 0.319 38.775 38.460 -0.006 0.000 1.265 13 Y HN 0.504 nan 8.280 nan 0.000 0.572 14 R N 4.346 124.372 120.500 -0.790 0.000 2.532 14 R HA 0.287 4.632 4.340 0.008 0.000 0.297 14 R C -0.735 175.022 176.300 -0.905 0.000 0.984 14 R CA -0.978 54.722 56.100 -0.667 0.000 0.884 14 R CB 1.815 31.930 30.300 -0.307 0.000 1.182 14 R HN 0.694 nan 8.270 nan 0.000 0.442 15 S N 3.456 118.749 115.700 -0.678 0.000 2.525 15 S HA 0.079 4.554 4.470 0.008 0.000 0.285 15 S C -1.194 173.244 174.600 -0.271 0.000 1.283 15 S CA -1.235 56.734 58.200 -0.386 0.000 1.072 15 S CB 0.593 63.724 63.200 -0.114 0.000 0.867 15 S HN 0.445 nan 8.310 nan 0.000 0.492 16 P HA -0.068 nan 4.420 nan 0.000 0.222 16 P C 1.420 178.644 177.300 -0.128 0.000 1.147 16 P CA 0.834 63.814 63.100 -0.200 0.000 0.790 16 P CB 0.028 31.673 31.700 -0.092 0.000 0.780 17 L N -0.782 120.457 121.223 0.027 0.000 2.131 17 L HA -0.133 4.212 4.340 0.008 0.000 0.210 17 L C 2.611 179.467 176.870 -0.024 0.000 1.092 17 L CA 1.562 56.460 54.840 0.098 0.000 0.759 17 L CB -0.856 41.239 42.059 0.059 0.000 0.903 17 L HN -0.023 nan 8.230 nan 0.000 0.435 18 A N -0.580 122.163 122.820 -0.127 0.000 1.878 18 A HA -0.120 4.205 4.320 0.008 0.000 0.213 18 A C 2.434 179.676 177.584 -0.571 0.000 1.192 18 A CA 1.329 53.235 52.037 -0.217 0.000 0.619 18 A CB -0.459 18.457 19.000 -0.140 0.000 0.837 18 A HN 0.439 nan 8.150 nan 0.000 0.446 19 S N -1.585 113.777 115.700 -0.564 0.000 2.501 19 S HA 0.091 4.566 4.470 0.008 0.000 0.220 19 S C 1.738 176.053 174.600 -0.475 0.000 0.997 19 S CA 0.934 58.722 58.200 -0.686 0.000 0.919 19 S CB 0.028 62.981 63.200 -0.411 0.000 0.778 19 S HN 0.571 nan 8.310 nan 0.000 0.523 20 R N -1.814 118.405 120.500 -0.468 0.000 2.444 20 R HA 0.329 4.674 4.340 0.008 0.000 0.201 20 R C 1.000 177.015 176.300 -0.475 0.000 0.861 20 R CA 0.183 55.947 56.100 -0.560 0.000 1.034 20 R CB 0.250 30.000 30.300 -0.917 0.000 1.347 20 R HN 0.371 nan 8.270 nan 0.000 0.659 21 Y N 0.003 120.242 120.300 -0.102 0.000 2.439 21 Y HA 0.481 5.036 4.550 0.008 0.000 0.281 21 Y C 0.936 176.811 175.900 -0.041 0.000 1.145 21 Y CA -0.006 58.054 58.100 -0.065 0.000 1.252 21 Y CB -0.497 37.924 38.460 -0.064 0.000 1.271 21 Y HN 0.013 nan 8.280 nan 0.000 0.516 22 A N 0.843 123.747 122.820 0.140 0.000 2.366 22 A HA 0.423 4.748 4.320 0.008 0.000 0.249 22 A C 0.543 178.177 177.584 0.082 0.000 1.084 22 A CA -0.003 52.094 52.037 0.099 0.000 0.794 22 A CB -0.305 18.750 19.000 0.091 0.000 1.034 22 A HN 0.368 nan 8.150 nan 0.000 0.491 23 S N 1.522 117.271 115.700 0.083 0.000 2.579 23 S HA 0.255 4.730 4.470 0.008 0.000 0.275 23 S C -1.598 173.060 174.600 0.096 0.000 1.345 23 S CA -0.455 57.791 58.200 0.077 0.000 1.031 23 S CB 0.425 63.667 63.200 0.070 0.000 0.892 23 S HN 0.530 nan 8.310 nan 0.000 0.529 24 P HA -0.097 nan 4.420 nan 0.000 0.218 24 P C 0.883 178.257 177.300 0.123 0.000 1.148 24 P CA 1.202 64.365 63.100 0.106 0.000 0.822 24 P CB 0.006 31.745 31.700 0.064 0.000 0.784 25 E N -0.661 119.597 120.200 0.097 0.000 2.077 25 E HA -0.161 4.194 4.350 0.008 0.000 0.193 25 E C 2.042 178.725 176.600 0.139 0.000 0.989 25 E CA 1.276 57.742 56.400 0.111 0.000 0.800 25 E CB -0.868 28.878 29.700 0.076 0.000 0.746 25 E HN 0.149 nan 8.360 nan 0.000 0.452 26 M N -0.411 119.266 119.600 0.129 0.000 2.288 26 M HA -0.023 4.462 4.480 0.008 0.000 0.266 26 M C 1.749 178.164 176.300 0.193 0.000 1.072 26 M CA 1.094 56.485 55.300 0.153 0.000 1.132 26 M CB -0.176 32.530 32.600 0.177 0.000 1.386 26 M HN 0.168 nan 8.290 nan 0.000 0.432 27 C N -0.208 119.198 119.300 0.176 0.000 2.413 27 C HA -0.160 4.305 4.460 0.008 0.000 0.277 27 C C 2.546 177.631 174.990 0.159 0.000 1.265 27 C CA 0.973 60.097 59.018 0.177 0.000 1.752 27 C CB -1.475 26.375 27.740 0.182 0.000 1.998 27 C HN 0.682 nan 8.230 nan 0.000 0.489 28 F N 1.199 121.157 119.950 0.012 0.000 2.146 28 F HA -0.079 4.453 4.527 0.008 0.000 0.298 28 F C 2.192 177.877 175.800 -0.191 0.000 1.096 28 F CA 1.406 59.390 58.000 -0.026 0.000 1.275 28 F CB -0.492 38.515 39.000 0.011 0.000 1.008 28 F HN 0.013 nan 8.300 nan 0.000 0.480 29 V N -0.332 119.346 119.914 -0.394 0.000 2.469 29 V HA -0.306 3.819 4.120 0.008 0.000 0.251 29 V C 1.541 176.929 176.094 -1.176 0.000 1.064 29 V CA 1.767 63.408 62.300 -1.098 0.000 1.066 29 V CB -0.886 30.447 31.823 -0.817 0.000 0.667 29 V HN 0.260 nan 8.190 nan 0.000 0.461 30 F N 0.354 120.060 119.950 -0.407 0.000 2.668 30 F HA 0.265 4.798 4.527 0.009 0.000 0.297 30 F C 1.207 176.866 175.800 -0.235 0.000 1.124 30 F CA -0.186 57.647 58.000 -0.278 0.000 1.353 30 F CB -0.082 38.830 39.000 -0.148 0.000 0.992 30 F HN 0.105 nan 8.300 nan 0.000 0.524 31 S N -1.604 113.953 115.700 -0.238 0.000 2.616 31 S HA 0.211 4.686 4.470 0.008 0.000 0.277 31 S C 0.923 175.374 174.600 -0.248 0.000 1.234 31 S CA -0.781 57.305 58.200 -0.190 0.000 1.028 31 S CB 1.446 64.526 63.200 -0.201 0.000 0.988 31 S HN 0.082 nan 8.310 nan 0.000 0.522 32 D N 0.935 121.227 120.400 -0.180 0.000 2.182 32 D HA -0.111 4.534 4.640 0.008 0.000 0.201 32 D C 1.916 178.180 176.300 -0.059 0.000 0.986 32 D CA 1.103 54.976 54.000 -0.213 0.000 0.847 32 D CB -0.236 40.602 40.800 0.064 0.000 0.942 32 D HN 0.721 nan 8.370 nan 0.000 0.467 33 R N -0.549 119.971 120.500 0.033 0.000 2.073 33 R HA -0.192 4.153 4.340 0.008 0.000 0.234 33 R C 2.351 178.620 176.300 -0.053 0.000 1.134 33 R CA 1.078 57.301 56.100 0.206 0.000 0.952 33 R CB -0.555 29.898 30.300 0.254 0.000 0.850 33 R HN 0.231 nan 8.270 nan 0.000 0.433 34 Y N 1.443 121.444 120.300 -0.498 0.000 2.165 34 Y HA -0.292 4.264 4.550 0.009 0.000 0.286 34 Y C 2.438 178.062 175.900 -0.461 0.000 1.155 34 Y CA 2.292 60.042 58.100 -0.583 0.000 1.164 34 Y CB -0.054 37.850 38.460 -0.926 0.000 0.978 34 Y HN 0.070 nan 8.280 nan 0.000 0.513 35 K N -0.476 119.718 120.400 -0.342 0.000 2.002 35 K HA -0.199 4.126 4.320 0.008 0.000 0.209 35 K C 1.701 177.751 176.600 -0.917 0.000 1.048 35 K CA 2.091 57.993 56.287 -0.642 0.000 0.930 35 K CB -0.490 31.408 32.500 -1.004 0.000 0.714 35 K HN 0.296 nan 8.250 nan 0.000 0.438 36 F N 1.071 120.619 119.950 -0.670 0.000 2.325 36 F HA 0.061 4.593 4.527 0.008 0.000 0.299 36 F C 2.522 178.060 175.800 -0.437 0.000 1.090 36 F CA 0.825 58.372 58.000 -0.755 0.000 1.392 36 F CB -0.488 38.134 39.000 -0.630 0.000 1.053 36 F HN 0.094 nan 8.300 nan 0.000 0.521 37 R N 0.128 120.511 120.500 -0.195 0.000 2.096 37 R HA -0.129 4.216 4.340 0.008 0.000 0.235 37 R C 1.845 177.969 176.300 -0.294 0.000 1.127 37 R CA 1.927 57.896 56.100 -0.219 0.000 0.968 37 R CB -0.482 29.701 30.300 -0.195 0.000 0.861 37 R HN 0.174 nan 8.270 nan 0.000 0.440 38 T N -0.028 114.317 114.554 -0.348 0.000 2.821 38 T HA -0.126 4.229 4.350 0.008 0.000 0.267 38 T C 1.120 175.696 174.700 -0.207 0.000 1.046 38 T CA 1.210 63.125 62.100 -0.308 0.000 1.139 38 T CB -0.236 68.468 68.868 -0.273 0.000 0.871 38 T HN 0.366 nan 8.240 nan 0.000 0.454 39 W N 2.251 123.260 121.300 -0.485 0.000 2.338 39 W HA 0.005 4.670 4.660 0.008 0.000 0.304 39 W C 2.467 178.493 176.519 -0.823 0.000 1.212 39 W CA 0.284 57.181 57.345 -0.747 0.000 1.264 39 W CB -0.891 28.137 29.460 -0.720 0.000 1.142 39 W HN 0.238 nan 8.180 nan 0.000 0.512 40 R N -0.305 120.038 120.500 -0.262 0.000 2.075 40 R HA -0.191 4.154 4.340 0.008 0.000 0.232 40 R C 2.059 178.262 176.300 -0.161 0.000 1.126 40 R CA 1.672 57.642 56.100 -0.216 0.000 0.963 40 R CB -0.765 29.181 30.300 -0.590 0.000 0.858 40 R HN 0.116 nan 8.270 nan 0.000 0.435 41 Q N 1.218 120.799 119.800 -0.365 0.000 2.096 41 Q HA -0.139 4.207 4.340 0.008 0.000 0.204 41 Q C 1.933 177.416 176.000 -0.862 0.000 0.982 41 Q CA 1.590 56.981 55.803 -0.687 0.000 0.850 41 Q CB -0.229 28.007 28.738 -0.836 0.000 0.901 41 Q HN 0.325 nan 8.270 nan 0.000 0.422 42 L N -1.303 119.610 121.223 -0.516 0.000 2.093 42 L HA -0.158 4.187 4.340 0.008 0.000 0.208 42 L C 2.125 179.168 176.870 0.289 0.000 1.085 42 L CA 0.788 55.550 54.840 -0.130 0.000 0.755 42 L CB -0.508 41.343 42.059 -0.347 0.000 0.904 42 L HN 0.403 nan 8.230 nan 0.000 0.435 43 W N -0.455 121.000 121.300 0.258 0.000 2.388 43 W HA -0.139 4.525 4.660 0.007 0.000 0.294 43 W C 2.317 179.005 176.519 0.282 0.000 1.212 43 W CA 0.546 58.108 57.345 0.361 0.000 1.271 43 W CB -0.672 29.028 29.460 0.401 0.000 1.126 43 W HN 0.188 nan 8.180 nan 0.000 0.535 44 L N -0.207 121.246 121.223 0.385 0.000 2.017 44 L HA -0.161 4.184 4.340 0.008 0.000 0.208 44 L C 2.086 179.149 176.870 0.321 0.000 1.073 44 L CA 1.931 56.926 54.840 0.259 0.000 0.745 44 L CB -1.335 40.776 42.059 0.085 0.000 0.894 44 L HN -0.100 nan 8.230 nan 0.000 0.432 45 W N -0.804 120.657 121.300 0.269 0.000 2.388 45 W HA -0.120 4.544 4.660 0.007 0.000 0.294 45 W C 2.457 179.114 176.519 0.230 0.000 1.212 45 W CA 0.955 58.432 57.345 0.220 0.000 1.271 45 W CB -1.160 28.426 29.460 0.209 0.000 1.126 45 W HN 0.257 nan 8.180 nan 0.000 0.535 46 L N 1.352 122.882 121.223 0.512 0.000 2.017 46 L HA -0.083 4.262 4.340 0.008 0.000 0.208 46 L C 2.461 179.484 176.870 0.256 0.000 1.073 46 L CA 2.732 57.765 54.840 0.323 0.000 0.745 46 L CB -1.304 40.905 42.059 0.250 0.000 0.894 46 L HN -0.107 nan 8.230 nan 0.000 0.432 47 A N -0.593 122.392 122.820 0.275 0.000 1.873 47 A HA -0.285 4.040 4.320 0.008 0.000 0.218 47 A C 2.160 179.853 177.584 0.182 0.000 1.193 47 A CA 2.111 54.268 52.037 0.200 0.000 0.629 47 A CB -0.822 18.291 19.000 0.188 0.000 0.826 47 A HN 0.628 nan 8.150 nan 0.000 0.447 48 E N -0.506 119.824 120.200 0.217 0.000 2.038 48 E HA -0.172 4.183 4.350 0.008 0.000 0.195 48 E C 2.370 179.063 176.600 0.156 0.000 1.000 48 E CA 1.188 57.700 56.400 0.187 0.000 0.803 48 E CB -0.332 29.506 29.700 0.230 0.000 0.750 48 E HN 0.625 nan 8.360 nan 0.000 0.448 49 A N 1.243 124.164 122.820 0.170 0.000 1.902 49 A HA -0.234 4.091 4.320 0.008 0.000 0.217 49 A C 1.933 179.608 177.584 0.153 0.000 1.181 49 A CA 1.481 53.597 52.037 0.133 0.000 0.623 49 A CB -0.435 18.638 19.000 0.123 0.000 0.818 49 A HN 0.176 nan 8.150 nan 0.000 0.443 50 E N -0.768 119.539 120.200 0.178 0.000 2.110 50 E HA -0.251 4.104 4.350 0.008 0.000 0.193 50 E C 2.256 178.960 176.600 0.174 0.000 0.988 50 E CA 1.281 57.806 56.400 0.209 0.000 0.804 50 E CB -0.130 29.661 29.700 0.153 0.000 0.745 50 E HN 0.783 nan 8.360 nan 0.000 0.458 51 Q N 0.272 120.151 119.800 0.132 0.000 2.020 51 Q HA -0.163 4.182 4.340 0.008 0.000 0.202 51 Q C 2.097 178.157 176.000 0.100 0.000 0.982 51 Q CA 1.922 57.787 55.803 0.104 0.000 0.838 51 Q CB -0.029 28.762 28.738 0.089 0.000 0.899 51 Q HN 0.183 nan 8.270 nan 0.000 0.423 52 T N 1.596 116.206 114.554 0.094 0.000 2.685 52 T HA -0.168 4.187 4.350 0.008 0.000 0.268 52 T C 1.518 176.261 174.700 0.072 0.000 1.034 52 T CA 1.291 63.433 62.100 0.071 0.000 1.149 52 T CB -0.154 68.748 68.868 0.057 0.000 0.860 52 T HN 0.273 nan 8.240 nan 0.000 0.449 53 L N 0.193 121.481 121.223 0.108 0.000 2.612 53 L HA 0.289 4.634 4.340 0.008 0.000 0.230 53 L C 1.762 178.747 176.870 0.193 0.000 1.140 53 L CA 0.281 55.188 54.840 0.112 0.000 0.896 53 L CB -0.218 41.891 42.059 0.084 0.000 1.065 53 L HN 0.500 nan 8.230 nan 0.000 0.447 54 G N -0.225 108.668 108.800 0.155 0.000 2.159 54 G HA2 -0.223 3.742 3.960 0.008 0.000 0.227 54 G HA3 -0.223 3.742 3.960 0.008 0.000 0.227 54 G C 0.171 175.145 174.900 0.124 0.000 0.986 54 G CA -0.451 44.725 45.100 0.126 0.000 0.651 54 G HN 0.177 nan 8.290 nan 0.000 0.523 55 L N 1.341 122.646 121.223 0.136 0.000 2.466 55 L HA 0.405 4.750 4.340 0.008 0.000 0.257 55 L C -1.268 175.628 176.870 0.044 0.000 1.189 55 L CA -1.758 53.120 54.840 0.065 0.000 0.813 55 L CB 0.535 42.609 42.059 0.025 0.000 1.118 55 L HN -0.028 nan 8.230 nan 0.000 0.471 56 P HA 0.277 nan 4.420 nan 0.000 0.247 56 P C -0.834 176.473 177.300 0.011 0.000 1.756 56 P CA 0.237 63.345 63.100 0.013 0.000 1.117 56 P CB -0.151 31.548 31.700 -0.001 0.000 1.869 57 I N 2.264 122.849 120.570 0.025 0.000 2.468 57 I HA 0.193 4.368 4.170 0.008 0.000 0.284 57 I C 0.928 177.063 176.117 0.030 0.000 1.038 57 I CA -0.576 60.740 61.300 0.027 0.000 1.083 57 I CB 2.197 40.225 38.000 0.046 0.000 1.223 57 I HN 0.111 nan 8.210 nan 0.000 0.443 58 T N -0.002 114.563 114.554 0.019 0.000 2.899 58 T HA 0.130 4.485 4.350 0.008 0.000 0.295 58 T C 0.807 175.524 174.700 0.028 0.000 1.033 58 T CA -0.418 61.694 62.100 0.020 0.000 1.084 58 T CB 1.198 70.072 68.868 0.010 0.000 0.979 58 T HN 0.456 nan 8.240 nan 0.000 0.532 59 D N 0.518 120.936 120.400 0.030 0.000 2.190 59 D HA -0.103 4.542 4.640 0.008 0.000 0.200 59 D C 1.835 178.153 176.300 0.031 0.000 0.992 59 D CA 1.339 55.360 54.000 0.035 0.000 0.854 59 D CB -0.062 40.757 40.800 0.032 0.000 0.936 59 D HN 0.874 nan 8.370 nan 0.000 0.462 60 E N 0.003 120.215 120.200 0.021 0.000 2.072 60 E HA -0.164 4.191 4.350 0.008 0.000 0.191 60 E C 1.977 178.582 176.600 0.009 0.000 0.985 60 E CA 0.657 57.065 56.400 0.014 0.000 0.801 60 E CB 0.128 29.832 29.700 0.007 0.000 0.750 60 E HN 0.309 nan 8.360 nan 0.000 0.452 61 Q N 0.171 119.972 119.800 0.003 0.000 2.096 61 Q HA -0.165 4.180 4.340 0.008 0.000 0.204 61 Q C 2.227 178.229 176.000 0.002 0.000 0.982 61 Q CA 1.416 57.211 55.803 -0.013 0.000 0.850 61 Q CB -0.049 28.679 28.738 -0.017 0.000 0.901 61 Q HN 0.402 nan 8.270 nan 0.000 0.422 62 I N -0.090 120.500 120.570 0.033 0.000 2.394 62 I HA -0.230 3.945 4.170 0.008 0.000 0.251 62 I C 2.488 178.647 176.117 0.070 0.000 1.136 62 I CA 0.848 62.188 61.300 0.066 0.000 1.425 62 I CB -0.201 37.849 38.000 0.083 0.000 1.079 62 I HN 0.169 nan 8.210 nan 0.000 0.425 63 R N 1.184 121.715 120.500 0.052 0.000 2.075 63 R HA -0.180 4.165 4.340 0.008 0.000 0.226 63 R C 2.296 178.626 176.300 0.049 0.000 1.114 63 R CA 1.606 57.737 56.100 0.053 0.000 0.972 63 R CB -0.023 30.302 30.300 0.041 0.000 0.869 63 R HN 0.493 nan 8.270 nan 0.000 0.437 64 E N 0.070 120.286 120.200 0.027 0.000 2.110 64 E HA -0.217 4.138 4.350 0.008 0.000 0.193 64 E C 1.895 178.513 176.600 0.030 0.000 0.988 64 E CA 1.300 57.709 56.400 0.016 0.000 0.804 64 E CB -0.227 29.463 29.700 -0.017 0.000 0.745 64 E HN 0.292 nan 8.360 nan 0.000 0.458 65 M N 0.831 120.443 119.600 0.020 0.000 2.067 65 M HA -0.128 4.357 4.480 0.008 0.000 0.260 65 M C 2.585 179.028 176.300 0.238 0.000 1.069 65 M CA 1.871 57.237 55.300 0.110 0.000 1.117 65 M CB -0.234 32.425 32.600 0.098 0.000 1.334 65 M HN 0.032 nan 8.290 nan 0.000 0.407 66 K N 0.008 120.502 120.400 0.156 0.000 2.103 66 K HA -0.132 4.193 4.320 0.008 0.000 0.207 66 K C 1.755 178.423 176.600 0.113 0.000 1.048 66 K CA 1.661 58.026 56.287 0.130 0.000 0.930 66 K CB 0.018 32.582 32.500 0.107 0.000 0.716 66 K HN 0.174 nan 8.250 nan 0.000 0.444 67 S N 0.327 116.089 115.700 0.103 0.000 2.481 67 S HA -0.000 4.475 4.470 0.008 0.000 0.231 67 S C 0.661 175.322 174.600 0.103 0.000 0.996 67 S CA 0.766 59.017 58.200 0.085 0.000 0.942 67 S CB -0.122 63.117 63.200 0.065 0.000 0.768 67 S HN 0.417 nan 8.310 nan 0.000 0.520 68 N N 0.367 119.166 118.700 0.165 0.000 2.282 68 N HA 0.324 5.069 4.740 0.008 0.000 0.240 68 N C 0.706 176.336 175.510 0.199 0.000 1.182 68 N CA -0.045 53.126 53.050 0.200 0.000 0.874 68 N CB 0.357 39.003 38.487 0.265 0.000 1.126 68 N HN 0.201 nan 8.380 nan 0.000 0.516 69 L N 0.568 121.861 121.223 0.117 0.000 2.131 69 L HA -0.122 4.223 4.340 0.008 0.000 0.210 69 L C 1.818 178.654 176.870 -0.057 0.000 1.092 69 L CA 1.231 56.060 54.840 -0.018 0.000 0.759 69 L CB -0.090 41.948 42.059 -0.034 0.000 0.903 69 L HN 0.273 nan 8.230 nan 0.000 0.435 70 E N -0.734 119.466 120.200 0.000 0.000 2.415 70 E HA -0.027 4.328 4.350 0.008 0.000 0.197 70 E C 0.423 177.032 176.600 0.015 0.000 1.007 70 E CA 0.012 56.419 56.400 0.011 0.000 0.890 70 E CB -0.102 29.620 29.700 0.037 0.000 0.891 70 E HN 0.253 nan 8.360 nan 0.000 0.496 71 N N 1.768 120.478 118.700 0.017 0.000 3.050 71 N HA 0.054 4.799 4.740 0.008 0.000 0.289 71 N C -0.923 174.556 175.510 -0.051 0.000 1.209 71 N CA 0.088 53.143 53.050 0.008 0.000 1.154 71 N CB -0.572 37.933 38.487 0.031 0.000 1.444 71 N HN -0.011 nan 8.380 nan 0.000 0.529 72 I N 0.822 121.311 120.570 -0.135 0.000 2.315 72 I HA 0.111 4.286 4.170 0.008 0.000 0.291 72 I C 0.212 176.061 176.117 -0.446 0.000 1.006 72 I CA -0.736 60.342 61.300 -0.369 0.000 1.265 72 I CB 0.992 38.589 38.000 -0.671 0.000 1.387 72 I HN 0.211 nan 8.210 nan 0.000 0.475 73 D N 6.740 126.932 120.400 -0.347 0.000 2.453 73 D HA 0.119 4.765 4.640 0.008 0.000 0.223 73 D C 0.705 176.847 176.300 -0.263 0.000 1.183 73 D CA -0.068 53.798 54.000 -0.223 0.000 0.933 73 D CB 0.374 41.070 40.800 -0.173 0.000 1.038 73 D HN 0.300 nan 8.370 nan 0.000 0.513 74 F N 2.111 122.025 119.950 -0.061 0.000 2.234 74 F HA -0.025 4.507 4.527 0.009 0.000 0.299 74 F C 2.487 178.244 175.800 -0.071 0.000 1.087 74 F CA 0.615 58.574 58.000 -0.068 0.000 1.340 74 F CB -0.049 38.945 39.000 -0.010 0.000 1.031 74 F HN 0.298 nan 8.300 nan 0.000 0.500 75 K N 0.531 121.002 120.400 0.119 0.000 2.026 75 K HA -0.226 4.099 4.320 0.008 0.000 0.208 75 K C 2.238 178.836 176.600 -0.003 0.000 1.048 75 K CA 1.520 57.839 56.287 0.053 0.000 0.929 75 K CB -0.275 32.248 32.500 0.039 0.000 0.713 75 K HN 0.242 nan 8.250 nan 0.000 0.439 76 M N 0.348 119.921 119.600 -0.045 0.000 2.065 76 M HA -0.213 4.273 4.480 0.008 0.000 0.259 76 M C 2.057 178.290 176.300 -0.111 0.000 1.069 76 M CA 2.087 57.344 55.300 -0.071 0.000 1.110 76 M CB -0.191 32.351 32.600 -0.096 0.000 1.328 76 M HN 0.244 nan 8.290 nan 0.000 0.405 77 A N 0.137 122.828 122.820 -0.215 0.000 1.902 77 A HA -0.083 4.242 4.320 0.008 0.000 0.217 77 A C 2.304 179.782 177.584 -0.176 0.000 1.181 77 A CA 2.020 53.837 52.037 -0.366 0.000 0.623 77 A CB -1.262 17.264 19.000 -0.790 0.000 0.818 77 A HN 0.693 nan 8.150 nan 0.000 0.443 78 A N -0.230 122.548 122.820 -0.070 0.000 1.902 78 A HA -0.191 4.134 4.320 0.008 0.000 0.217 78 A C 1.925 179.516 177.584 0.010 0.000 1.181 78 A CA 1.748 53.790 52.037 0.008 0.000 0.623 78 A CB -0.543 18.485 19.000 0.047 0.000 0.818 78 A HN 0.649 nan 8.150 nan 0.000 0.443 79 E N -0.572 119.627 120.200 -0.003 0.000 2.051 79 E HA -0.170 4.185 4.350 0.008 0.000 0.192 79 E C 2.081 178.687 176.600 0.010 0.000 0.991 79 E CA 1.095 57.499 56.400 0.006 0.000 0.799 79 E CB -0.121 29.579 29.700 0.001 0.000 0.748 79 E HN 0.491 nan 8.360 nan 0.000 0.449 80 E N 0.756 120.955 120.200 -0.003 0.000 2.077 80 E HA -0.225 4.130 4.350 0.008 0.000 0.193 80 E C 1.972 178.605 176.600 0.055 0.000 0.989 80 E CA 0.931 57.346 56.400 0.026 0.000 0.800 80 E CB -0.127 29.592 29.700 0.031 0.000 0.746 80 E HN 0.348 nan 8.360 nan 0.000 0.452 81 E N 1.024 121.249 120.200 0.041 0.000 2.077 81 E HA -0.213 4.142 4.350 0.008 0.000 0.193 81 E C 2.095 178.747 176.600 0.085 0.000 0.989 81 E CA 1.298 57.747 56.400 0.081 0.000 0.800 81 E CB 0.030 29.786 29.700 0.092 0.000 0.746 81 E HN 0.029 nan 8.360 nan 0.000 0.452 82 K N 0.428 120.866 120.400 0.063 0.000 2.097 82 K HA -0.188 4.137 4.320 0.008 0.000 0.206 82 K C 2.394 179.029 176.600 0.058 0.000 1.049 82 K CA 1.347 57.669 56.287 0.059 0.000 0.933 82 K CB -0.049 32.478 32.500 0.045 0.000 0.717 82 K HN -0.008 nan 8.250 nan 0.000 0.442 83 R N 0.309 120.841 120.500 0.053 0.000 2.057 83 R HA -0.014 4.331 4.340 0.008 0.000 0.229 83 R C 2.058 178.399 176.300 0.069 0.000 1.136 83 R CA 1.240 57.370 56.100 0.050 0.000 0.952 83 R CB -0.065 30.257 30.300 0.036 0.000 0.848 83 R HN 0.189 nan 8.270 nan 0.000 0.430 84 L N 0.073 121.354 121.223 0.096 0.000 2.509 84 L HA 0.162 4.507 4.340 0.008 0.000 0.222 84 L C 0.723 177.679 176.870 0.144 0.000 1.123 84 L CA 0.166 55.083 54.840 0.128 0.000 0.856 84 L CB -0.047 42.119 42.059 0.178 0.000 0.985 84 L HN 0.244 nan 8.230 nan 0.000 0.456 85 R N -0.026 120.552 120.500 0.131 0.000 3.722 85 R HA -0.242 4.103 4.340 0.008 0.000 0.284 85 R C 0.106 176.537 176.300 0.217 0.000 1.165 85 R CA 0.747 56.931 56.100 0.141 0.000 0.779 85 R CB -2.253 28.108 30.300 0.102 0.000 1.179 85 R HN 0.530 nan 8.270 nan 0.000 0.491 86 H N -0.151 118.982 119.070 0.106 0.000 3.078 86 H HA 0.042 4.603 4.556 0.008 0.000 0.319 86 H C 0.731 176.161 175.328 0.171 0.000 0.995 86 H CA -0.321 55.800 56.048 0.121 0.000 1.417 86 H CB 0.974 30.792 29.762 0.094 0.000 1.598 86 H HN 0.155 nan 8.280 nan 0.000 0.515 87 D N 3.516 123.986 120.400 0.117 0.000 2.149 87 D HA -0.168 4.477 4.640 0.008 0.000 0.198 87 D C 1.583 178.024 176.300 0.235 0.000 0.990 87 D CA 0.985 55.117 54.000 0.220 0.000 0.839 87 D CB -0.119 40.926 40.800 0.408 0.000 0.948 87 D HN 0.313 nan 8.370 nan 0.000 0.460 88 V N 0.165 119.961 119.914 -0.196 0.000 2.407 88 V HA -0.124 4.001 4.120 0.008 0.000 0.245 88 V C 2.549 178.554 176.094 -0.148 0.000 1.041 88 V CA 1.259 63.486 62.300 -0.122 0.000 1.040 88 V CB -0.347 31.262 31.823 -0.357 0.000 0.671 88 V HN 0.163 nan 8.190 nan 0.000 0.455 89 M N -0.059 119.263 119.600 -0.464 0.000 2.175 89 M HA -0.065 4.420 4.480 0.008 0.000 0.264 89 M C 2.474 178.610 176.300 -0.274 0.000 1.063 89 M CA 1.943 57.061 55.300 -0.303 0.000 1.119 89 M CB -1.433 31.118 32.600 -0.081 0.000 1.377 89 M HN 0.390 nan 8.290 nan 0.000 0.415 90 A N -0.407 122.377 122.820 -0.060 0.000 1.927 90 A HA -0.232 4.093 4.320 0.008 0.000 0.220 90 A C 2.026 179.570 177.584 -0.067 0.000 1.185 90 A CA 1.814 53.863 52.037 0.020 0.000 0.639 90 A CB -1.083 17.925 19.000 0.012 0.000 0.820 90 A HN 0.543 nan 8.150 nan 0.000 0.451 91 H N -1.566 117.533 119.070 0.049 0.000 2.482 91 H HA 0.052 4.612 4.556 0.008 0.000 0.286 91 H C 2.266 177.663 175.328 0.114 0.000 1.017 91 H CA 1.286 57.419 56.048 0.140 0.000 1.322 91 H CB 0.067 30.068 29.762 0.398 0.000 1.426 91 H HN 0.322 nan 8.280 nan 0.000 0.546 92 V N 1.042 120.949 119.914 -0.012 0.000 2.295 92 V HA -0.257 3.868 4.120 0.008 0.000 0.246 92 V C 2.396 178.396 176.094 -0.156 0.000 1.049 92 V CA 1.662 63.756 62.300 -0.344 0.000 1.024 92 V CB -0.487 31.048 31.823 -0.479 0.000 0.648 92 V HN 0.485 nan 8.190 nan 0.000 0.447 93 H N 0.347 119.385 119.070 -0.054 0.000 2.290 93 H HA -0.130 4.431 4.556 0.008 0.000 0.298 93 H C 2.530 177.860 175.328 0.005 0.000 1.087 93 H CA 2.147 58.172 56.048 -0.038 0.000 1.291 93 H CB -0.851 28.891 29.762 -0.033 0.000 1.369 93 H HN 0.387 nan 8.280 nan 0.000 0.492 94 T N 1.432 116.060 114.554 0.124 0.000 2.821 94 T HA -0.128 4.227 4.350 0.008 0.000 0.267 94 T C 1.837 176.637 174.700 0.166 0.000 1.046 94 T CA 0.871 63.014 62.100 0.072 0.000 1.139 94 T CB -0.363 68.426 68.868 -0.132 0.000 0.871 94 T HN 0.124 nan 8.240 nan 0.000 0.454 95 F N 2.186 122.129 119.950 -0.011 0.000 2.163 95 F HA 0.176 4.708 4.527 0.008 0.000 0.297 95 F C 2.393 178.189 175.800 -0.006 0.000 1.094 95 F CA 0.560 58.563 58.000 0.005 0.000 1.290 95 F CB -1.100 37.912 39.000 0.019 0.000 1.017 95 F HN 0.167 nan 8.300 nan 0.000 0.483 96 G N -0.685 108.108 108.800 -0.012 0.000 2.440 96 G HA2 -0.339 3.626 3.960 0.008 0.000 0.218 96 G HA3 -0.339 3.626 3.960 0.008 0.000 0.218 96 G C 1.800 176.702 174.900 0.004 0.000 1.154 96 G CA 1.120 46.163 45.100 -0.094 0.000 0.767 96 G HN 0.442 nan 8.290 nan 0.000 0.552 97 H N 1.287 120.341 119.070 -0.027 0.000 2.265 97 H HA -0.180 4.381 4.556 0.008 0.000 0.295 97 H C 2.683 177.996 175.328 -0.024 0.000 1.084 97 H CA 1.837 57.871 56.048 -0.024 0.000 1.261 97 H CB -0.889 28.864 29.762 -0.015 0.000 1.360 97 H HN 0.426 nan 8.280 nan 0.000 0.487 98 C N -0.550 118.858 119.300 0.179 0.000 2.500 98 C HA 0.328 4.793 4.460 0.008 0.000 0.273 98 C C 1.605 176.615 174.990 0.035 0.000 1.428 98 C CA -0.818 58.254 59.018 0.090 0.000 1.766 98 C CB -1.328 26.449 27.740 0.061 0.000 1.817 98 C HN 0.371 nan 8.230 nan 0.000 0.543 103 A N 0.518 123.241 122.820 -0.162 0.000 1.903 103 A HA 0.086 4.411 4.320 0.008 0.000 0.219 103 A C 2.321 179.828 177.584 -0.129 0.000 1.191 103 A CA 2.699 54.641 52.037 -0.159 0.000 0.638 103 A CB -1.340 17.593 19.000 -0.111 0.000 0.823 103 A HN 1.441 nan 8.150 nan 0.000 0.451 104 G N -0.037 108.706 108.800 -0.095 0.000 2.471 104 G HA2 -0.015 3.950 3.960 0.008 0.000 0.219 104 G HA3 -0.015 3.950 3.960 0.008 0.000 0.219 104 G C 1.284 176.136 174.900 -0.079 0.000 1.125 104 G CA 1.101 46.155 45.100 -0.075 0.000 0.775 104 G HN 0.968 nan 8.290 nan 0.000 0.548 105 I N -2.071 118.447 120.570 -0.086 0.000 3.976 105 I HA 0.459 4.634 4.170 0.008 0.000 0.337 105 I C 0.169 176.239 176.117 -0.078 0.000 1.359 105 I CA -0.685 60.574 61.300 -0.070 0.000 1.098 105 I CB 0.238 38.212 38.000 -0.043 0.000 1.027 105 I HN -0.181 nan 8.210 nan 0.000 0.394 106 I N 2.865 123.348 120.570 -0.146 0.000 2.648 106 I HA 0.010 4.185 4.170 0.008 0.000 0.284 106 I C 1.223 177.225 176.117 -0.191 0.000 1.153 106 I CA 0.486 61.649 61.300 -0.229 0.000 1.426 106 I CB -0.105 37.645 38.000 -0.416 0.000 1.381 106 I HN 0.447 nan 8.210 nan 0.000 0.571 107 H N 3.363 122.254 119.070 -0.298 0.000 3.080 107 H HA -0.174 4.387 4.556 0.008 0.000 0.254 107 H C -0.092 175.222 175.328 -0.024 0.000 1.179 107 H CA -0.257 55.751 56.048 -0.066 0.000 1.144 107 H CB -0.345 29.318 29.762 -0.165 0.000 1.261 107 H HN 0.414 nan 8.280 nan 0.000 0.333 108 L N 1.311 122.507 121.223 -0.045 0.000 2.597 108 L HA 0.221 4.566 4.340 0.008 0.000 0.271 108 L C 1.427 178.169 176.870 -0.213 0.000 1.157 108 L CA 2.022 56.791 54.840 -0.119 0.000 0.928 108 L CB 0.019 42.037 42.059 -0.067 0.000 1.216 108 L HN 0.484 nan 8.230 nan 0.000 0.481 109 G N 2.856 111.408 108.800 -0.413 0.000 2.217 109 G HA2 -0.187 3.778 3.960 0.008 0.000 0.246 109 G HA3 -0.187 3.778 3.960 0.008 0.000 0.246 109 G C 0.412 174.610 174.900 -1.168 0.000 0.990 109 G CA 0.221 44.843 45.100 -0.797 0.000 0.627 109 G HN 1.203 nan 8.290 nan 0.000 0.522 110 A N -0.504 121.857 122.820 -0.765 0.000 2.271 110 A HA 0.873 5.198 4.320 0.008 0.000 0.288 110 A C 0.513 177.799 177.584 -0.495 0.000 1.094 110 A CA 1.043 52.758 52.037 -0.537 0.000 0.828 110 A CB 1.115 19.907 19.000 -0.347 0.000 1.091 110 A HN 1.239 nan 8.150 nan 0.000 0.493 111 T N -1.202 113.301 114.554 -0.084 0.000 2.938 111 T HA 0.395 4.750 4.350 0.008 0.000 0.285 111 T C 1.372 176.275 174.700 0.339 0.000 1.028 111 T CA 0.228 62.388 62.100 0.100 0.000 1.005 111 T CB 1.128 70.035 68.868 0.065 0.000 1.157 111 T HN 0.510 nan 8.240 nan 0.000 0.550 112 S N 0.510 116.379 115.700 0.282 0.000 2.382 112 S HA -0.105 4.370 4.470 0.008 0.000 0.228 112 S C 2.171 176.792 174.600 0.035 0.000 1.027 112 S CA 1.250 59.566 58.200 0.194 0.000 0.991 112 S CB -0.562 62.757 63.200 0.198 0.000 0.823 112 S HN 0.799 nan 8.310 nan 0.000 0.469 113 C N 0.767 120.097 119.300 0.050 0.000 2.449 113 C HA 0.017 4.482 4.460 0.008 0.000 0.283 113 C C 2.205 177.168 174.990 -0.045 0.000 1.453 113 C CA -0.194 58.807 59.018 -0.027 0.000 1.779 113 C CB -1.769 25.964 27.740 -0.012 0.000 1.779 113 C HN 0.692 nan 8.230 nan 0.000 0.546 114 Y N 2.449 122.733 120.300 -0.028 0.000 2.165 114 Y HA -0.204 4.351 4.550 0.009 0.000 0.286 114 Y C 2.334 178.125 175.900 -0.180 0.000 1.155 114 Y CA 2.383 60.467 58.100 -0.027 0.000 1.164 114 Y CB -0.380 38.161 38.460 0.134 0.000 0.978 114 Y HN 0.278 nan 8.280 nan 0.000 0.513 115 V N -1.940 117.658 119.914 -0.527 0.000 2.379 115 V HA 0.151 4.276 4.120 0.008 0.000 0.243 115 V C 2.389 177.990 176.094 -0.821 0.000 1.035 115 V CA 1.515 63.227 62.300 -0.981 0.000 1.035 115 V CB -1.595 29.279 31.823 -1.582 0.000 0.673 115 V HN 0.359 nan 8.190 nan 0.000 0.457 116 G N 0.088 108.495 108.800 -0.655 0.000 2.433 116 G HA2 -0.300 3.665 3.960 0.008 0.000 0.216 116 G HA3 -0.300 3.665 3.960 0.008 0.000 0.216 116 G C 1.280 176.137 174.900 -0.071 0.000 1.186 116 G CA 1.363 46.318 45.100 -0.241 0.000 0.779 116 G HN 0.548 nan 8.290 nan 0.000 0.543 117 D N 0.071 120.404 120.400 -0.111 0.000 2.137 117 D HA -0.017 4.628 4.640 0.008 0.000 0.202 117 D C 2.402 178.687 176.300 -0.025 0.000 0.970 117 D CA 0.704 54.697 54.000 -0.011 0.000 0.837 117 D CB -0.275 40.504 40.800 -0.036 0.000 0.981 117 D HN 0.346 nan 8.370 nan 0.000 0.475 118 N N -1.097 117.458 118.700 -0.241 0.000 2.223 118 N HA -0.106 4.639 4.740 0.008 0.000 0.185 118 N C 1.491 176.944 175.510 -0.096 0.000 1.016 118 N CA 1.343 54.167 53.050 -0.378 0.000 0.863 118 N CB 0.071 38.148 38.487 -0.682 0.000 0.983 118 N HN 0.068 nan 8.380 nan 0.000 0.429 119 T N 0.568 115.088 114.554 -0.056 0.000 2.746 119 T HA -0.109 4.246 4.350 0.008 0.000 0.267 119 T C 1.036 175.790 174.700 0.091 0.000 1.039 119 T CA 1.052 63.194 62.100 0.069 0.000 1.142 119 T CB -0.252 68.715 68.868 0.166 0.000 0.866 119 T HN 0.208 nan 8.240 nan 0.000 0.444 120 D N 1.089 121.549 120.400 0.100 0.000 2.123 120 D HA -0.025 4.620 4.640 0.008 0.000 0.196 120 D C 2.110 178.475 176.300 0.109 0.000 0.992 120 D CA 0.790 54.868 54.000 0.130 0.000 0.833 120 D CB -0.344 40.592 40.800 0.227 0.000 0.954 120 D HN 0.318 nan 8.370 nan 0.000 0.455 121 L N 0.290 121.565 121.223 0.085 0.000 2.056 121 L HA -0.113 4.232 4.340 0.008 0.000 0.207 121 L C 2.530 179.556 176.870 0.259 0.000 1.078 121 L CA 0.604 55.484 54.840 0.068 0.000 0.749 121 L CB -0.264 41.744 42.059 -0.085 0.000 0.901 121 L HN 0.009 nan 8.230 nan 0.000 0.433 122 I N -0.139 120.614 120.570 0.304 0.000 2.163 122 I HA -0.351 3.824 4.170 0.008 0.000 0.243 122 I C 2.427 178.634 176.117 0.151 0.000 1.085 122 I CA 1.639 63.147 61.300 0.347 0.000 1.347 122 I CB -0.241 37.965 38.000 0.343 0.000 1.044 122 I HN 0.171 nan 8.210 nan 0.000 0.408 123 I N 0.337 120.931 120.570 0.041 0.000 2.163 123 I HA -0.324 3.851 4.170 0.008 0.000 0.243 123 I C 2.462 178.376 176.117 -0.339 0.000 1.085 123 I CA 1.567 62.714 61.300 -0.255 0.000 1.347 123 I CB -0.312 37.458 38.000 -0.384 0.000 1.044 123 I HN 0.191 nan 8.210 nan 0.000 0.408 124 L N 0.021 121.144 121.223 -0.167 0.000 2.042 124 L HA -0.243 4.102 4.340 0.008 0.000 0.210 124 L C 2.761 179.531 176.870 -0.168 0.000 1.076 124 L CA 1.432 56.157 54.840 -0.192 0.000 0.749 124 L CB -0.567 41.509 42.059 0.029 0.000 0.893 124 L HN 0.213 nan 8.230 nan 0.000 0.432 125 R N 0.005 120.484 120.500 -0.035 0.000 2.090 125 R HA -0.117 4.228 4.340 0.008 0.000 0.228 125 R C 2.098 178.353 176.300 -0.075 0.000 1.110 125 R CA 1.281 57.363 56.100 -0.030 0.000 0.973 125 R CB -0.008 30.270 30.300 -0.037 0.000 0.869 125 R HN 0.368 nan 8.270 nan 0.000 0.440 126 N N 0.513 119.157 118.700 -0.092 0.000 2.244 126 N HA -0.106 4.639 4.740 0.008 0.000 0.183 126 N C 1.441 176.860 175.510 -0.152 0.000 1.016 126 N CA 1.294 54.289 53.050 -0.091 0.000 0.866 126 N CB -0.211 38.253 38.487 -0.038 0.000 0.980 126 N HN 0.270 nan 8.380 nan 0.000 0.430 127 A N 1.095 123.729 122.820 -0.309 0.000 1.873 127 A HA -0.022 4.303 4.320 0.008 0.000 0.215 127 A C 2.333 179.868 177.584 -0.082 0.000 1.186 127 A CA 0.812 52.639 52.037 -0.350 0.000 0.616 127 A CB -0.725 17.694 19.000 -0.967 0.000 0.823 127 A HN 0.194 nan 8.150 nan 0.000 0.442 128 L N -0.382 120.823 121.223 -0.030 0.000 2.042 128 L HA -0.217 4.128 4.340 0.008 0.000 0.210 128 L C 2.003 178.939 176.870 0.110 0.000 1.076 128 L CA 1.496 56.443 54.840 0.179 0.000 0.749 128 L CB -0.657 41.502 42.059 0.165 0.000 0.893 128 L HN 0.285 nan 8.230 nan 0.000 0.432 129 D N -0.102 120.326 120.400 0.047 0.000 2.218 129 D HA -0.134 4.511 4.640 0.008 0.000 0.204 129 D C 2.356 178.698 176.300 0.069 0.000 0.976 129 D CA 1.020 55.051 54.000 0.051 0.000 0.853 129 D CB -0.014 40.796 40.800 0.016 0.000 0.939 129 D HN 0.291 nan 8.370 nan 0.000 0.481 130 L N -0.076 121.184 121.223 0.062 0.000 2.109 130 L HA -0.060 4.285 4.340 0.008 0.000 0.207 130 L C 2.406 179.330 176.870 0.089 0.000 1.086 130 L CA 0.506 55.390 54.840 0.073 0.000 0.760 130 L CB -0.184 41.916 42.059 0.068 0.000 0.910 130 L HN 0.050 nan 8.230 nan 0.000 0.437 131 L N -0.698 120.597 121.223 0.120 0.000 2.109 131 L HA -0.201 4.144 4.340 0.008 0.000 0.207 131 L C 2.497 179.401 176.870 0.056 0.000 1.086 131 L CA 0.928 55.831 54.840 0.105 0.000 0.760 131 L CB -0.386 41.765 42.059 0.154 0.000 0.910 131 L HN 0.252 nan 8.230 nan 0.000 0.437 132 L N 0.043 121.310 121.223 0.074 0.000 1.989 132 L HA -0.170 4.175 4.340 0.008 0.000 0.211 132 L C -0.160 176.653 176.870 -0.094 0.000 1.071 132 L CA 1.679 56.544 54.840 0.043 0.000 0.749 132 L CB -1.687 40.469 42.059 0.161 0.000 0.890 132 L HN 0.242 nan 8.230 nan 0.000 0.431 133 P HA -0.143 nan 4.420 nan 0.000 0.221 133 P C 1.173 178.412 177.300 -0.103 0.000 1.150 133 P CA 1.333 64.393 63.100 -0.066 0.000 0.800 133 P CB -0.012 31.759 31.700 0.118 0.000 0.787 134 K N -0.647 119.725 120.400 -0.046 0.000 2.025 134 K HA -0.107 4.218 4.320 0.008 0.000 0.207 134 K C 2.033 178.591 176.600 -0.070 0.000 1.049 134 K CA 0.948 57.213 56.287 -0.036 0.000 0.933 134 K CB -0.879 31.620 32.500 -0.002 0.000 0.714 134 K HN 0.054 nan 8.250 nan 0.000 0.438 135 L N 1.301 122.471 121.223 -0.088 0.000 2.046 135 L HA -0.108 4.237 4.340 0.008 0.000 0.208 135 L C 2.202 178.982 176.870 -0.150 0.000 1.077 135 L CA 1.760 56.543 54.840 -0.095 0.000 0.747 135 L CB -0.733 41.281 42.059 -0.075 0.000 0.896 135 L HN 0.132 nan 8.230 nan 0.000 0.432 136 A N -0.517 122.123 122.820 -0.301 0.000 1.933 136 A HA -0.251 4.074 4.320 0.008 0.000 0.218 136 A C 2.541 180.021 177.584 -0.174 0.000 1.175 136 A CA 1.800 53.608 52.037 -0.381 0.000 0.628 136 A CB -0.625 17.767 19.000 -1.013 0.000 0.814 136 A HN 0.504 nan 8.150 nan 0.000 0.444 137 R N -0.498 119.926 120.500 -0.127 0.000 2.073 137 R HA -0.087 4.258 4.340 0.008 0.000 0.234 137 R C 1.969 178.256 176.300 -0.023 0.000 1.134 137 R CA 1.678 57.750 56.100 -0.046 0.000 0.952 137 R CB -0.414 29.869 30.300 -0.027 0.000 0.850 137 R HN 0.298 nan 8.270 nan 0.000 0.433 138 V N 1.246 121.140 119.914 -0.033 0.000 2.287 138 V HA -0.288 3.837 4.120 0.008 0.000 0.248 138 V C 2.311 178.413 176.094 0.013 0.000 1.053 138 V CA 2.015 64.306 62.300 -0.015 0.000 1.027 138 V CB -0.378 31.429 31.823 -0.027 0.000 0.646 138 V HN 0.346 nan 8.190 nan 0.000 0.447 139 I N -0.097 120.475 120.570 0.003 0.000 2.163 139 I HA -0.266 3.909 4.170 0.008 0.000 0.243 139 I C 2.730 178.883 176.117 0.060 0.000 1.085 139 I CA 1.945 63.266 61.300 0.036 0.000 1.347 139 I CB -0.493 37.511 38.000 0.007 0.000 1.044 139 I HN 0.328 nan 8.210 nan 0.000 0.408 140 S N 0.554 116.281 115.700 0.044 0.000 2.368 140 S HA -0.179 4.296 4.470 0.008 0.000 0.225 140 S C 2.178 176.834 174.600 0.093 0.000 1.030 140 S CA 1.392 59.639 58.200 0.079 0.000 0.999 140 S CB -0.158 63.077 63.200 0.059 0.000 0.844 140 S HN 0.311 nan 8.310 nan 0.000 0.459 141 R N 0.255 120.798 120.500 0.071 0.000 2.075 141 R HA 0.095 4.440 4.340 0.008 0.000 0.232 141 R C 2.363 178.739 176.300 0.127 0.000 1.126 141 R CA 1.466 57.615 56.100 0.081 0.000 0.963 141 R CB -0.422 29.903 30.300 0.042 0.000 0.858 141 R HN 0.402 nan 8.270 nan 0.000 0.435 142 L N 0.023 121.325 121.223 0.131 0.000 2.093 142 L HA -0.124 4.221 4.340 0.008 0.000 0.208 142 L C 2.614 179.634 176.870 0.251 0.000 1.085 142 L CA 1.078 56.042 54.840 0.207 0.000 0.755 142 L CB -0.559 41.623 42.059 0.204 0.000 0.904 142 L HN 0.264 nan 8.230 nan 0.000 0.435 143 A N -0.101 122.830 122.820 0.185 0.000 1.933 143 A HA -0.224 4.101 4.320 0.008 0.000 0.218 143 A C 1.905 179.598 177.584 0.181 0.000 1.175 143 A CA 1.860 53.996 52.037 0.166 0.000 0.628 143 A CB -0.445 18.639 19.000 0.140 0.000 0.814 143 A HN 0.346 nan 8.150 nan 0.000 0.444 144 D N -0.993 119.518 120.400 0.184 0.000 2.104 144 D HA -0.151 4.494 4.640 0.008 0.000 0.194 144 D C 1.611 178.009 176.300 0.164 0.000 0.994 144 D CA 1.328 55.422 54.000 0.156 0.000 0.830 144 D CB -0.470 40.412 40.800 0.137 0.000 0.959 144 D HN 0.476 nan 8.370 nan 0.000 0.452 145 F N 1.632 121.621 119.950 0.065 0.000 2.134 145 F HA -0.120 4.412 4.527 0.008 0.000 0.299 145 F C 2.221 178.048 175.800 0.045 0.000 1.097 145 F CA 1.469 59.502 58.000 0.055 0.000 1.264 145 F CB -0.274 38.770 39.000 0.073 0.000 1.001 145 F HN -0.068 nan 8.300 nan 0.000 0.479 146 A N 0.124 123.004 122.820 0.100 0.000 1.902 146 A HA -0.231 4.094 4.320 0.008 0.000 0.217 146 A C 2.317 179.858 177.584 -0.070 0.000 1.181 146 A CA 1.876 53.904 52.037 -0.016 0.000 0.623 146 A CB -0.847 18.209 19.000 0.093 0.000 0.818 146 A HN 0.469 nan 8.150 nan 0.000 0.443 147 K N -0.202 120.196 120.400 -0.003 0.000 2.026 147 K HA -0.214 4.111 4.320 0.008 0.000 0.208 147 K C 2.094 178.663 176.600 -0.053 0.000 1.048 147 K CA 1.713 58.002 56.287 0.003 0.000 0.929 147 K CB -0.202 32.340 32.500 0.071 0.000 0.713 147 K HN 0.616 nan 8.250 nan 0.000 0.439 148 E N -0.015 120.133 120.200 -0.087 0.000 2.118 148 E HA -0.178 4.177 4.350 0.008 0.000 0.195 148 E C 1.092 177.580 176.600 -0.187 0.000 0.992 148 E CA 1.018 57.347 56.400 -0.119 0.000 0.804 148 E CB 0.249 29.879 29.700 -0.117 0.000 0.741 148 E HN 0.114 nan 8.360 nan 0.000 0.458 149 R N -0.385 119.927 120.500 -0.314 0.000 2.507 149 R HA 0.272 4.617 4.340 0.008 0.000 0.298 149 R C 1.363 177.539 176.300 -0.206 0.000 0.999 149 R CA 0.581 56.485 56.100 -0.326 0.000 1.082 149 R CB 0.337 30.266 30.300 -0.618 0.000 1.246 149 R HN 0.188 nan 8.270 nan 0.000 0.553 150 A N 0.488 123.222 122.820 -0.143 0.000 1.978 150 A HA -0.111 4.214 4.320 0.008 0.000 0.220 150 A C 1.711 179.250 177.584 -0.075 0.000 1.170 150 A CA 1.710 53.691 52.037 -0.093 0.000 0.636 150 A CB -0.008 18.960 19.000 -0.054 0.000 0.810 150 A HN 0.181 nan 8.150 nan 0.000 0.448 151 S N -1.340 114.319 115.700 -0.068 0.000 2.554 151 S HA 0.260 4.735 4.470 0.008 0.000 0.226 151 S C 0.077 174.649 174.600 -0.047 0.000 0.980 151 S CA -0.511 57.660 58.200 -0.048 0.000 0.939 151 S CB -0.047 63.133 63.200 -0.034 0.000 0.832 151 S HN 0.372 nan 8.310 nan 0.000 0.486 152 L N 4.336 125.519 121.223 -0.066 0.000 2.407 152 L HA 0.381 4.726 4.340 0.008 0.000 0.282 152 L C -2.818 174.027 176.870 -0.040 0.000 1.110 152 L CA -2.180 52.629 54.840 -0.052 0.000 0.863 152 L CB -0.066 41.951 42.059 -0.069 0.000 1.207 152 L HN -0.131 nan 8.230 nan 0.000 0.454 153 P HA 0.222 nan 4.420 nan 0.000 0.269 153 P C -0.872 176.413 177.300 -0.025 0.000 1.215 153 P CA -0.125 62.961 63.100 -0.022 0.000 0.780 153 P CB 0.820 32.515 31.700 -0.007 0.000 0.898 154 T N 1.647 116.177 114.554 -0.040 0.000 2.885 154 T HA 0.328 4.683 4.350 0.008 0.000 0.322 154 T C -1.348 173.284 174.700 -0.113 0.000 1.387 154 T CA -0.655 61.419 62.100 -0.044 0.000 1.041 154 T CB 0.368 69.233 68.868 -0.006 0.000 1.287 154 T HN 0.150 nan 8.240 nan 0.000 0.491 155 L N 3.913 125.030 121.223 -0.178 0.000 2.559 155 L HA 0.535 4.880 4.340 0.008 0.000 0.274 155 L C 1.003 177.551 176.870 -0.537 0.000 1.205 155 L CA 0.691 55.313 54.840 -0.364 0.000 0.907 155 L CB -0.058 41.723 42.059 -0.463 0.000 1.153 155 L HN 0.764 nan 8.230 nan 0.000 0.490 156 G N 4.167 112.732 108.800 -0.391 0.000 2.527 156 G HA2 0.380 4.345 3.960 0.008 0.000 0.248 156 G HA3 0.380 4.345 3.960 0.008 0.000 0.248 156 G C -1.139 173.495 174.900 -0.444 0.000 1.231 156 G CA -0.350 44.576 45.100 -0.290 0.000 0.838 156 G HN 0.461 nan 8.290 nan 0.000 0.570 157 F N 0.140 120.153 119.950 0.105 0.000 2.562 157 F HA 0.474 5.006 4.527 0.008 0.000 0.319 157 F C 0.455 176.338 175.800 0.138 0.000 1.154 157 F CA -0.830 57.267 58.000 0.163 0.000 0.931 157 F CB 2.505 41.681 39.000 0.294 0.000 1.198 157 F HN 0.578 nan 8.300 nan 0.000 0.444 158 T N -1.418 113.346 114.554 0.349 0.000 2.848 158 T HA 0.473 4.828 4.350 0.008 0.000 0.285 158 T C -0.473 174.442 174.700 0.358 0.000 0.995 158 T CA -0.620 61.625 62.100 0.241 0.000 0.970 158 T CB 1.053 70.028 68.868 0.178 0.000 0.976 158 T HN 0.752 nan 8.240 nan 0.000 0.441 159 H N 0.709 119.873 119.070 0.156 0.000 2.958 159 H HA -0.170 4.391 4.556 0.008 0.000 0.274 159 H C 0.303 175.761 175.328 0.217 0.000 1.184 159 H CA 0.903 57.035 56.048 0.140 0.000 1.143 159 H CB -2.310 27.509 29.762 0.095 0.000 1.297 159 H HN 0.813 nan 8.280 nan 0.000 0.356 160 F N -0.111 119.919 119.950 0.133 0.000 3.048 160 F HA -0.293 4.239 4.527 0.009 0.000 0.269 160 F C -0.284 175.584 175.800 0.113 0.000 0.960 160 F CA 1.034 59.038 58.000 0.006 0.000 0.909 160 F CB -0.815 38.103 39.000 -0.137 0.000 0.837 160 F HN 0.435 nan 8.300 nan 0.000 0.768 161 Q N 1.153 121.163 119.800 0.350 0.000 2.433 161 Q HA 0.481 4.826 4.340 0.008 0.000 0.279 161 Q C -2.398 173.794 176.000 0.320 0.000 1.105 161 Q CA -1.849 54.087 55.803 0.223 0.000 0.815 161 Q CB 1.968 30.769 28.738 0.104 0.000 1.403 161 Q HN 0.006 nan 8.270 nan 0.000 0.435 162 P HA 0.143 nan 4.420 nan 0.000 0.264 162 P C -1.226 176.076 177.300 0.004 0.000 1.193 162 P CA 0.379 63.493 63.100 0.024 0.000 0.763 162 P CB 0.586 32.286 31.700 0.000 0.000 0.810 163 A N 3.165 125.946 122.820 -0.066 0.000 2.564 163 A HA 0.387 4.712 4.320 0.008 0.000 0.288 163 A C -0.474 177.074 177.584 -0.059 0.000 1.164 163 A CA -0.714 51.312 52.037 -0.019 0.000 0.712 163 A CB 0.893 19.918 19.000 0.042 0.000 1.303 163 A HN 0.443 nan 8.150 nan 0.000 0.418 164 Q N 1.000 120.794 119.800 -0.011 0.000 2.308 164 Q HA 0.060 4.405 4.340 0.008 0.000 0.313 164 Q C -0.268 175.717 176.000 -0.025 0.000 1.075 164 Q CA 0.520 56.326 55.803 0.006 0.000 0.995 164 Q CB 0.049 28.809 28.738 0.037 0.000 1.107 164 Q HN 0.548 nan 8.270 nan 0.000 0.380 165 L N 1.860 123.070 121.223 -0.021 0.000 2.543 165 L HA -0.027 4.318 4.340 0.008 0.000 0.285 165 L C 1.082 177.932 176.870 -0.034 0.000 1.236 165 L CA 0.575 55.386 54.840 -0.047 0.000 0.871 165 L CB -0.103 41.949 42.059 -0.012 0.000 1.121 165 L HN 0.627 nan 8.230 nan 0.000 0.501 166 T N 0.620 115.137 114.554 -0.061 0.000 2.768 166 T HA 0.595 4.950 4.350 0.008 0.000 0.268 166 T C -0.258 174.407 174.700 -0.058 0.000 0.969 166 T CA -0.096 61.969 62.100 -0.059 0.000 1.008 166 T CB 1.714 70.540 68.868 -0.071 0.000 1.371 166 T HN 0.816 nan 8.240 nan 0.000 0.587 167 T N -0.903 113.608 114.554 -0.072 0.000 2.924 167 T HA 0.528 4.883 4.350 0.008 0.000 0.291 167 T C 1.275 175.919 174.700 -0.094 0.000 1.045 167 T CA -0.631 61.425 62.100 -0.074 0.000 1.015 167 T CB 1.149 69.972 68.868 -0.075 0.000 1.103 167 T HN 0.226 nan 8.240 nan 0.000 0.496 168 V N 1.983 121.845 119.914 -0.086 0.000 2.332 168 V HA -0.044 4.081 4.120 0.008 0.000 0.248 168 V C 2.816 178.819 176.094 -0.153 0.000 1.055 168 V CA 2.622 64.871 62.300 -0.084 0.000 1.038 168 V CB -1.342 30.444 31.823 -0.061 0.000 0.651 168 V HN 1.113 nan 8.190 nan 0.000 0.450 169 G N -0.213 108.472 108.800 -0.192 0.000 2.402 169 G HA2 -0.305 3.660 3.960 0.008 0.000 0.216 169 G HA3 -0.305 3.660 3.960 0.008 0.000 0.216 169 G C 1.561 176.371 174.900 -0.150 0.000 1.162 169 G CA 1.082 46.072 45.100 -0.184 0.000 0.777 169 G HN 0.491 nan 8.290 nan 0.000 0.539 170 K N 0.948 121.260 120.400 -0.146 0.000 2.032 170 K HA -0.076 4.249 4.320 0.008 0.000 0.209 170 K C 2.393 178.842 176.600 -0.251 0.000 1.048 170 K CA 1.581 57.769 56.287 -0.164 0.000 0.927 170 K CB -0.423 31.999 32.500 -0.130 0.000 0.712 170 K HN 0.274 nan 8.250 nan 0.000 0.441 171 R N -0.258 120.066 120.500 -0.294 0.000 2.091 171 R HA -0.158 4.187 4.340 0.008 0.000 0.238 171 R C 2.385 178.167 176.300 -0.862 0.000 1.136 171 R CA 1.805 57.624 56.100 -0.468 0.000 0.959 171 R CB -0.926 29.139 30.300 -0.392 0.000 0.856 171 R HN 0.466 nan 8.270 nan 0.000 0.437 172 C N 0.239 119.087 119.300 -0.753 0.000 2.411 172 C HA -0.115 4.350 4.460 0.008 0.000 0.279 172 C C 2.795 177.628 174.990 -0.261 0.000 1.288 172 C CA 0.866 59.487 59.018 -0.663 0.000 1.764 172 C CB -1.289 26.434 27.740 -0.028 0.000 1.974 172 C HN 0.774 nan 8.230 nan 0.000 0.498 173 C N 0.474 119.648 119.300 -0.210 0.000 2.422 173 C HA -0.074 4.391 4.460 0.008 0.000 0.279 173 C C 2.534 177.365 174.990 -0.266 0.000 1.305 173 C CA 0.965 59.885 59.018 -0.162 0.000 1.757 173 C CB -1.558 25.998 27.740 -0.307 0.000 1.962 173 C HN 0.649 nan 8.230 nan 0.000 0.499 174 L N -0.536 120.506 121.223 -0.303 0.000 2.042 174 L HA -0.170 4.175 4.340 0.008 0.000 0.210 174 L C 2.709 179.609 176.870 0.051 0.000 1.076 174 L CA 1.596 56.331 54.840 -0.173 0.000 0.749 174 L CB -0.635 41.331 42.059 -0.155 0.000 0.893 174 L HN 0.480 nan 8.230 nan 0.000 0.432 175 W N 0.457 121.754 121.300 -0.007 0.000 2.378 175 W HA -0.111 4.554 4.660 0.008 0.000 0.313 175 W C 2.435 178.979 176.519 0.043 0.000 1.197 175 W CA 0.472 57.825 57.345 0.014 0.000 1.304 175 W CB -1.124 28.348 29.460 0.019 0.000 1.148 175 W HN 0.083 nan 8.180 nan 0.000 0.494 176 I N 0.321 121.077 120.570 0.311 0.000 2.226 176 I HA -0.351 3.824 4.170 0.008 0.000 0.245 176 I C 2.659 178.950 176.117 0.289 0.000 1.100 176 I CA 1.931 63.403 61.300 0.286 0.000 1.374 176 I CB -0.770 37.445 38.000 0.358 0.000 1.057 176 I HN 0.044 nan 8.210 nan 0.000 0.413 177 Q N 0.991 120.954 119.800 0.272 0.000 2.096 177 Q HA -0.271 4.074 4.340 0.008 0.000 0.204 177 Q C 1.675 177.764 176.000 0.150 0.000 0.982 177 Q CA 2.132 58.084 55.803 0.250 0.000 0.850 177 Q CB 0.013 28.748 28.738 -0.005 0.000 0.901 177 Q HN 0.413 nan 8.270 nan 0.000 0.422 178 D N 0.368 120.836 120.400 0.114 0.000 2.097 178 D HA -0.132 4.513 4.640 0.008 0.000 0.195 178 D C 1.925 178.271 176.300 0.077 0.000 0.989 178 D CA 1.101 55.151 54.000 0.083 0.000 0.827 178 D CB -0.160 40.687 40.800 0.078 0.000 0.966 178 D HN 0.303 nan 8.370 nan 0.000 0.456 179 L N -0.017 121.261 121.223 0.092 0.000 2.131 179 L HA -0.156 4.189 4.340 0.008 0.000 0.210 179 L C 2.437 179.340 176.870 0.056 0.000 1.092 179 L CA 0.557 55.434 54.840 0.061 0.000 0.759 179 L CB -0.306 41.791 42.059 0.063 0.000 0.903 179 L HN 0.163 nan 8.230 nan 0.000 0.435 180 C N -0.449 118.903 119.300 0.087 0.000 2.440 180 C HA -0.140 4.325 4.460 0.008 0.000 0.278 180 C C 2.865 177.892 174.990 0.062 0.000 1.295 180 C CA 0.623 59.684 59.018 0.071 0.000 1.738 180 C CB -0.584 27.211 27.740 0.092 0.000 1.987 180 C HN 0.495 nan 8.230 nan 0.000 0.492 181 M N 0.698 120.339 119.600 0.068 0.000 2.159 181 M HA -0.163 4.322 4.480 0.008 0.000 0.263 181 M C 1.763 178.085 176.300 0.037 0.000 1.063 181 M CA 1.668 56.999 55.300 0.051 0.000 1.110 181 M CB -0.566 32.063 32.600 0.047 0.000 1.374 181 M HN 0.382 nan 8.290 nan 0.000 0.411 182 D N 0.485 120.903 120.400 0.031 0.000 2.117 182 D HA -0.146 4.499 4.640 0.008 0.000 0.197 182 D C 1.940 178.253 176.300 0.022 0.000 0.987 182 D CA 1.225 55.236 54.000 0.018 0.000 0.829 182 D CB -0.333 40.471 40.800 0.006 0.000 0.961 182 D HN 0.244 nan 8.370 nan 0.000 0.460 183 L N 1.098 122.335 121.223 0.023 0.000 2.046 183 L HA -0.193 4.152 4.340 0.008 0.000 0.208 183 L C 2.260 179.160 176.870 0.051 0.000 1.077 183 L CA 1.662 56.517 54.840 0.025 0.000 0.747 183 L CB -0.392 41.672 42.059 0.008 0.000 0.896 183 L HN -0.036 nan 8.230 nan 0.000 0.432 184 Q N -0.712 119.118 119.800 0.050 0.000 2.124 184 Q HA -0.194 4.151 4.340 0.008 0.000 0.202 184 Q C 2.029 178.057 176.000 0.045 0.000 0.977 184 Q CA 1.968 57.802 55.803 0.052 0.000 0.850 184 Q CB -0.309 28.456 28.738 0.046 0.000 0.901 184 Q HN 0.687 nan 8.270 nan 0.000 0.429 185 N N 0.039 118.762 118.700 0.039 0.000 2.106 185 N HA -0.150 4.595 4.740 0.008 0.000 0.188 185 N C 1.562 177.098 175.510 0.043 0.000 1.029 185 N CA 0.699 53.770 53.050 0.035 0.000 0.848 185 N CB 0.013 38.514 38.487 0.024 0.000 1.007 185 N HN 0.044 nan 8.380 nan 0.000 0.423 186 L N 1.329 122.580 121.223 0.047 0.000 2.046 186 L HA -0.149 4.196 4.340 0.008 0.000 0.208 186 L C 2.264 179.178 176.870 0.074 0.000 1.077 186 L CA 1.506 56.385 54.840 0.065 0.000 0.747 186 L CB -0.515 41.585 42.059 0.068 0.000 0.896 186 L HN 0.074 nan 8.230 nan 0.000 0.432 187 K N -0.045 120.398 120.400 0.071 0.000 2.057 187 K HA -0.162 4.163 4.320 0.008 0.000 0.206 187 K C 2.315 178.943 176.600 0.046 0.000 1.050 187 K CA 1.302 57.630 56.287 0.069 0.000 0.935 187 K CB -0.206 32.344 32.500 0.083 0.000 0.715 187 K HN 0.113 nan 8.250 nan 0.000 0.439 188 R N -0.018 120.507 120.500 0.043 0.000 2.080 188 R HA -0.112 4.233 4.340 0.008 0.000 0.236 188 R C 1.925 178.246 176.300 0.035 0.000 1.137 188 R CA 1.903 58.023 56.100 0.033 0.000 0.943 188 R CB -0.468 29.852 30.300 0.032 0.000 0.846 188 R HN 0.108 nan 8.270 nan 0.000 0.431 189 V N 1.906 121.849 119.914 0.049 0.000 2.343 189 V HA -0.247 3.878 4.120 0.008 0.000 0.247 189 V C 2.737 178.867 176.094 0.059 0.000 1.051 189 V CA 2.003 64.339 62.300 0.060 0.000 1.036 189 V CB -0.783 31.087 31.823 0.077 0.000 0.654 189 V HN 0.411 nan 8.190 nan 0.000 0.451 190 R N 0.404 120.937 120.500 0.055 0.000 2.073 190 R HA -0.181 4.164 4.340 0.008 0.000 0.234 190 R C 1.898 178.189 176.300 -0.016 0.000 1.134 190 R CA 2.169 58.287 56.100 0.030 0.000 0.952 190 R CB -0.728 29.591 30.300 0.031 0.000 0.850 190 R HN 0.476 nan 8.270 nan 0.000 0.433 191 D N 0.573 120.965 120.400 -0.014 0.000 2.219 191 D HA -0.102 4.543 4.640 0.008 0.000 0.205 191 D C 0.841 177.124 176.300 -0.027 0.000 0.970 191 D CA 1.053 55.031 54.000 -0.037 0.000 0.851 191 D CB -0.157 40.629 40.800 -0.024 0.000 0.943 191 D HN 0.255 nan 8.370 nan 0.000 0.488 192 D N -0.319 120.081 120.400 -0.001 0.000 2.349 192 D HA 0.030 4.675 4.640 0.008 0.000 0.214 192 D C 0.297 176.603 176.300 0.010 0.000 1.063 192 D CA -0.261 53.740 54.000 0.002 0.000 0.847 192 D CB 0.178 40.986 40.800 0.014 0.000 0.933 192 D HN 0.070 nan 8.370 nan 0.000 0.513 193 L N 1.517 122.767 121.223 0.045 0.000 2.462 193 L HA 0.118 4.463 4.340 0.008 0.000 0.272 193 L C 0.424 177.396 176.870 0.170 0.000 1.166 193 L CA 0.512 55.416 54.840 0.107 0.000 0.880 193 L CB 0.114 42.281 42.059 0.180 0.000 1.142 193 L HN -0.230 nan 8.230 nan 0.000 0.473 194 R N 3.014 123.491 120.500 -0.039 0.000 2.598 194 R HA 0.419 4.764 4.340 0.008 0.000 0.279 194 R C -0.894 175.290 176.300 -0.193 0.000 0.984 194 R CA -0.675 55.294 56.100 -0.220 0.000 0.999 194 R CB 1.091 30.832 30.300 -0.932 0.000 1.114 194 R HN 0.368 nan 8.270 nan 0.000 0.493 195 F N 2.016 121.710 119.950 -0.426 0.000 2.399 195 F HA 0.219 4.751 4.527 0.008 0.000 0.342 195 F C 1.669 177.438 175.800 -0.052 0.000 1.106 195 F CA -0.493 57.190 58.000 -0.527 0.000 1.196 195 F CB 0.998 39.649 39.000 -0.582 0.000 1.163 195 F HN 0.441 nan 8.300 nan 0.000 0.547 196 R N 3.244 123.550 120.500 -0.324 0.000 2.075 196 R HA 0.131 4.476 4.340 0.008 0.000 0.232 196 R C 1.173 177.405 176.300 -0.112 0.000 1.126 196 R CA 1.213 57.276 56.100 -0.062 0.000 0.963 196 R CB -0.714 29.520 30.300 -0.111 0.000 0.858 196 R HN 1.021 nan 8.270 nan 0.000 0.435 197 G N -0.170 108.371 108.800 -0.431 0.000 2.539 197 G HA2 -0.316 3.649 3.960 0.008 0.000 0.256 197 G HA3 -0.316 3.649 3.960 0.008 0.000 0.256 197 G C -0.288 174.694 174.900 0.136 0.000 1.233 197 G CA 0.108 45.218 45.100 0.015 0.000 0.936 197 G HN 0.700 nan 8.290 nan 0.000 0.571 198 V N -2.060 117.931 119.914 0.127 0.000 2.370 198 V HA 0.897 5.022 4.120 0.008 0.000 0.279 198 V C 0.497 176.659 176.094 0.114 0.000 1.029 198 V CA 0.093 62.439 62.300 0.076 0.000 0.870 198 V CB 1.479 33.055 31.823 -0.411 0.000 0.984 198 V HN 0.797 nan 8.190 nan 0.000 0.451 199 K N 3.196 123.722 120.400 0.209 0.000 2.567 199 K HA 0.421 4.746 4.320 0.008 0.000 0.218 199 K C 0.806 177.511 176.600 0.175 0.000 1.440 199 K CA 0.548 56.934 56.287 0.165 0.000 0.995 199 K CB 1.090 33.652 32.500 0.105 0.000 1.186 199 K HN 1.457 nan 8.250 nan 0.000 0.593 200 G N 0.986 109.909 108.800 0.204 0.000 2.760 200 G HA2 -0.300 3.665 3.960 0.008 0.000 0.246 200 G HA3 -0.300 3.665 3.960 0.008 0.000 0.246 200 G C 0.726 175.665 174.900 0.064 0.000 1.359 200 G CA 0.087 45.252 45.100 0.109 0.000 0.861 200 G HN -0.049 nan 8.290 nan 0.000 0.541 201 T N 0.165 114.735 114.554 0.027 0.000 2.708 201 T HA -0.023 4.332 4.350 0.008 0.000 0.266 201 T C 2.399 177.114 174.700 0.024 0.000 1.037 201 T CA 3.164 65.276 62.100 0.020 0.000 1.146 201 T CB -0.425 68.444 68.868 0.002 0.000 0.865 201 T HN 1.720 nan 8.240 nan 0.000 0.435 202 T N -2.254 112.315 114.554 0.026 0.000 3.132 202 T HA 0.546 4.901 4.350 0.008 0.000 0.274 202 T C 1.422 176.142 174.700 0.033 0.000 1.011 202 T CA 0.468 62.584 62.100 0.027 0.000 0.899 202 T CB 0.567 69.447 68.868 0.021 0.000 1.089 202 T HN 0.513 nan 8.240 nan 0.000 0.543 203 G N 1.619 110.444 108.800 0.043 0.000 2.176 203 G HA2 -0.302 3.663 3.960 0.008 0.000 0.232 203 G HA3 -0.302 3.663 3.960 0.008 0.000 0.232 203 G C 0.891 175.827 174.900 0.061 0.000 0.986 203 G CA 0.656 45.785 45.100 0.048 0.000 0.643 203 G HN 1.041 nan 8.290 nan 0.000 0.522 204 T N -2.380 112.211 114.554 0.061 0.000 3.086 204 T HA 0.379 4.734 4.350 0.008 0.000 0.250 204 T C 1.150 175.903 174.700 0.088 0.000 1.074 204 T CA 1.200 63.338 62.100 0.063 0.000 0.988 204 T CB -0.034 68.861 68.868 0.045 0.000 0.988 204 T HN 0.898 nan 8.240 nan 0.000 0.530 205 Q N -0.319 119.554 119.800 0.122 0.000 2.494 205 Q HA -0.275 4.070 4.340 0.008 0.000 0.266 205 Q C 1.443 177.541 176.000 0.164 0.000 1.053 205 Q CA 0.341 56.263 55.803 0.198 0.000 1.029 205 Q CB -2.008 26.849 28.738 0.198 0.000 1.423 205 Q HN 0.756 nan 8.270 nan 0.000 0.516 206 A N 0.395 123.265 122.820 0.083 0.000 1.883 206 A HA -0.252 4.073 4.320 0.008 0.000 0.217 206 A C 2.154 179.741 177.584 0.005 0.000 1.186 206 A CA 2.079 54.141 52.037 0.042 0.000 0.624 206 A CB -0.661 18.346 19.000 0.012 0.000 0.822 206 A HN 0.744 nan 8.150 nan 0.000 0.444 207 S N -1.029 114.624 115.700 -0.078 0.000 2.368 207 S HA -0.130 4.345 4.470 0.008 0.000 0.224 207 S C 1.738 176.197 174.600 -0.234 0.000 1.029 207 S CA 1.474 59.548 58.200 -0.210 0.000 0.988 207 S CB -0.793 62.186 63.200 -0.369 0.000 0.838 207 S HN 0.325 nan 8.310 nan 0.000 0.462 208 F N 1.506 121.442 119.950 -0.023 0.000 2.171 208 F HA 0.132 4.664 4.527 0.008 0.000 0.300 208 F C 2.154 178.015 175.800 0.102 0.000 1.090 208 F CA 0.493 58.497 58.000 0.007 0.000 1.293 208 F CB -0.789 38.269 39.000 0.097 0.000 1.013 208 F HN 0.246 nan 8.300 nan 0.000 0.486 209 L N 0.111 121.496 121.223 0.270 0.000 2.093 209 L HA -0.187 4.158 4.340 0.008 0.000 0.208 209 L C 2.378 179.334 176.870 0.142 0.000 1.085 209 L CA 1.697 56.672 54.840 0.224 0.000 0.755 209 L CB -0.987 41.163 42.059 0.152 0.000 0.904 209 L HN 0.166 nan 8.230 nan 0.000 0.435 210 Q N -0.577 119.256 119.800 0.056 0.000 2.084 210 Q HA -0.197 4.148 4.340 0.008 0.000 0.202 210 Q C 2.239 178.221 176.000 -0.029 0.000 0.978 210 Q CA 1.973 57.779 55.803 0.005 0.000 0.844 210 Q CB -0.439 28.276 28.738 -0.039 0.000 0.898 210 Q HN 0.603 nan 8.270 nan 0.000 0.426 211 L N -0.820 120.345 121.223 -0.097 0.000 2.046 211 L HA -0.113 4.232 4.340 0.008 0.000 0.208 211 L C 0.933 177.651 176.870 -0.254 0.000 1.077 211 L CA 0.936 55.633 54.840 -0.239 0.000 0.747 211 L CB -0.077 41.744 42.059 -0.397 0.000 0.896 211 L HN 0.287 nan 8.230 nan 0.000 0.432 212 F N 0.293 120.288 119.950 0.076 0.000 2.663 212 F HA 0.092 4.622 4.527 0.006 0.000 0.299 212 F C 0.827 176.654 175.800 0.045 0.000 1.143 212 F CA -0.385 57.654 58.000 0.065 0.000 1.387 212 F CB -0.635 38.413 39.000 0.080 0.000 1.019 212 F HN 0.070 nan 8.300 nan 0.000 0.523 213 E N -0.047 120.240 120.200 0.146 0.000 2.297 213 E HA -0.265 4.090 4.350 0.008 0.000 0.228 213 E C 1.444 178.104 176.600 0.100 0.000 1.213 213 E CA 0.379 56.836 56.400 0.094 0.000 0.712 213 E CB -1.530 28.215 29.700 0.076 0.000 1.202 213 E HN 0.702 nan 8.360 nan 0.000 0.376 214 G N 0.610 109.479 108.800 0.115 0.000 2.179 214 G HA2 -0.332 3.633 3.960 0.008 0.000 0.260 214 G HA3 -0.332 3.633 3.960 0.008 0.000 0.260 214 G C -0.051 174.914 174.900 0.109 0.000 0.977 214 G CA 0.186 45.346 45.100 0.099 0.000 0.641 214 G HN 0.444 nan 8.290 nan 0.000 0.533 215 D N 1.144 121.628 120.400 0.140 0.000 2.402 215 D HA 0.267 4.913 4.640 0.008 0.000 0.235 215 D C 1.300 177.661 176.300 0.102 0.000 1.226 215 D CA -0.249 53.810 54.000 0.099 0.000 0.918 215 D CB 0.042 40.884 40.800 0.071 0.000 1.043 215 D HN 0.336 nan 8.370 nan 0.000 0.506 216 D N 2.002 122.480 120.400 0.130 0.000 2.178 216 D HA -0.165 4.480 4.640 0.008 0.000 0.201 216 D C 1.397 177.746 176.300 0.083 0.000 0.980 216 D CA 0.905 54.978 54.000 0.121 0.000 0.842 216 D CB 0.201 41.084 40.800 0.138 0.000 0.948 216 D HN 0.690 nan 8.370 nan 0.000 0.472 217 H N 0.938 119.968 119.070 -0.066 0.000 2.389 217 H HA -0.006 4.555 4.556 0.007 0.000 0.299 217 H C 2.090 177.306 175.328 -0.187 0.000 1.081 217 H CA 0.710 56.701 56.048 -0.096 0.000 1.345 217 H CB 0.337 30.055 29.762 -0.075 0.000 1.393 217 H HN 0.095 nan 8.280 nan 0.000 0.520 218 K N 0.566 120.861 120.400 -0.175 0.000 2.097 218 K HA -0.087 4.238 4.320 0.008 0.000 0.206 218 K C 2.265 178.462 176.600 -0.672 0.000 1.049 218 K CA 0.986 56.925 56.287 -0.580 0.000 0.933 218 K CB 0.032 31.924 32.500 -1.013 0.000 0.717 218 K HN 0.032 nan 8.250 nan 0.000 0.442 219 V N 1.949 121.658 119.914 -0.342 0.000 2.295 219 V HA -0.219 3.906 4.120 0.008 0.000 0.246 219 V C 2.196 178.218 176.094 -0.119 0.000 1.049 219 V CA 1.706 63.947 62.300 -0.099 0.000 1.024 219 V CB -0.363 31.518 31.823 0.097 0.000 0.648 219 V HN 0.295 nan 8.190 nan 0.000 0.447 220 E N -0.098 120.033 120.200 -0.115 0.000 2.106 220 E HA -0.230 4.125 4.350 0.008 0.000 0.192 220 E C 2.298 178.832 176.600 -0.109 0.000 0.984 220 E CA 1.187 57.524 56.400 -0.105 0.000 0.806 220 E CB -0.175 29.440 29.700 -0.141 0.000 0.750 220 E HN 0.695 nan 8.360 nan 0.000 0.458 221 Q N 0.255 119.972 119.800 -0.138 0.000 2.079 221 Q HA -0.144 4.201 4.340 0.008 0.000 0.200 221 Q C 2.329 178.265 176.000 -0.106 0.000 0.974 221 Q CA 0.825 56.556 55.803 -0.119 0.000 0.840 221 Q CB -0.179 28.478 28.738 -0.135 0.000 0.898 221 Q HN 0.121 nan 8.270 nan 0.000 0.430 222 L N 1.436 122.573 121.223 -0.143 0.000 2.012 222 L HA -0.234 4.111 4.340 0.008 0.000 0.210 222 L C 1.799 178.627 176.870 -0.070 0.000 1.073 222 L CA 2.075 56.858 54.840 -0.097 0.000 0.748 222 L CB -0.623 41.366 42.059 -0.117 0.000 0.891 222 L HN 0.152 nan 8.230 nan 0.000 0.431 223 D N -0.517 119.836 120.400 -0.078 0.000 2.104 223 D HA -0.217 4.428 4.640 0.008 0.000 0.194 223 D C 2.206 178.525 176.300 0.032 0.000 0.994 223 D CA 1.459 55.454 54.000 -0.009 0.000 0.830 223 D CB 0.049 40.844 40.800 -0.008 0.000 0.959 223 D HN 0.318 nan 8.370 nan 0.000 0.452 224 K N -0.712 119.682 120.400 -0.010 0.000 2.097 224 K HA -0.075 4.250 4.320 0.008 0.000 0.206 224 K C 2.335 178.915 176.600 -0.034 0.000 1.049 224 K CA 1.014 57.290 56.287 -0.020 0.000 0.933 224 K CB -0.066 32.412 32.500 -0.038 0.000 0.717 224 K HN 0.208 nan 8.250 nan 0.000 0.442 225 M N 0.270 119.851 119.600 -0.032 0.000 2.099 225 M HA -0.161 4.324 4.480 0.008 0.000 0.262 225 M C 2.263 178.534 176.300 -0.048 0.000 1.067 225 M CA 1.490 56.766 55.300 -0.040 0.000 1.124 225 M CB -0.262 32.329 32.600 -0.015 0.000 1.353 225 M HN 0.098 nan 8.290 nan 0.000 0.410 226 V N -3.178 116.758 119.914 0.037 0.000 2.515 226 V HA -0.147 3.978 4.120 0.008 0.000 0.250 226 V C 1.967 178.016 176.094 -0.075 0.000 1.058 226 V CA 2.064 64.431 62.300 0.112 0.000 1.064 226 V CB -1.519 30.532 31.823 0.381 0.000 0.675 226 V HN 0.377 nan 8.190 nan 0.000 0.461 227 T N 0.553 115.069 114.554 -0.064 0.000 2.708 227 T HA -0.136 4.219 4.350 0.008 0.000 0.266 227 T C 1.866 176.339 174.700 -0.379 0.000 1.037 227 T CA 2.093 64.006 62.100 -0.312 0.000 1.146 227 T CB -0.332 68.519 68.868 -0.028 0.000 0.865 227 T HN 0.522 nan 8.240 nan 0.000 0.435 228 E N 1.247 121.301 120.200 -0.243 0.000 2.110 228 E HA -0.021 4.334 4.350 0.008 0.000 0.193 228 E C 2.199 178.574 176.600 -0.374 0.000 0.988 228 E CA 1.046 57.300 56.400 -0.243 0.000 0.804 228 E CB -0.204 29.398 29.700 -0.163 0.000 0.745 228 E HN 0.443 nan 8.360 nan 0.000 0.458 229 K N 0.111 120.207 120.400 -0.507 0.000 2.097 229 K HA 0.006 4.331 4.320 0.008 0.000 0.206 229 K C 1.838 177.671 176.600 -1.278 0.000 1.049 229 K CA 1.142 56.898 56.287 -0.886 0.000 0.933 229 K CB -0.068 31.734 32.500 -1.164 0.000 0.717 229 K HN 0.075 nan 8.250 nan 0.000 0.442 230 A N 0.415 122.591 122.820 -1.074 0.000 2.235 230 A HA 0.146 4.471 4.320 0.008 0.000 0.208 230 A C 1.356 178.758 177.584 -0.303 0.000 1.172 230 A CA 0.828 52.414 52.037 -0.752 0.000 0.786 230 A CB -0.471 18.083 19.000 -0.743 0.000 0.804 230 A HN 0.419 nan 8.150 nan 0.000 0.479 231 G N -2.051 106.549 108.800 -0.334 0.000 2.147 231 G HA2 -0.258 3.707 3.960 0.008 0.000 0.244 231 G HA3 -0.258 3.707 3.960 0.008 0.000 0.244 231 G C -0.123 174.609 174.900 -0.279 0.000 1.005 231 G CA 0.255 45.206 45.100 -0.248 0.000 0.713 231 G HN 0.313 nan 8.290 nan 0.000 0.515 232 F N -0.151 119.587 119.950 -0.353 0.000 2.399 232 F HA 0.563 5.094 4.527 0.007 0.000 0.334 232 F C 1.544 177.223 175.800 -0.201 0.000 1.097 232 F CA -0.694 57.152 58.000 -0.256 0.000 1.076 232 F CB 1.486 40.306 39.000 -0.299 0.000 1.162 232 F HN -0.100 nan 8.300 nan 0.000 0.495 233 K N 0.900 121.297 120.400 -0.004 0.000 2.305 233 K HA 0.086 4.411 4.320 0.008 0.000 0.199 233 K C 0.453 177.051 176.600 -0.005 0.000 1.047 233 K CA 0.658 56.927 56.287 -0.030 0.000 0.976 233 K CB 0.397 32.866 32.500 -0.053 0.000 0.765 233 K HN 0.447 nan 8.250 nan 0.000 0.474 234 R N -0.212 120.311 120.500 0.038 0.000 2.604 234 R HA 0.460 4.805 4.340 0.008 0.000 0.281 234 R C -1.903 174.396 176.300 -0.000 0.000 1.020 234 R CA -0.424 55.675 56.100 -0.002 0.000 0.899 234 R CB 1.943 32.216 30.300 -0.045 0.000 1.205 234 R HN 0.027 nan 8.270 nan 0.000 0.450 235 A N 3.318 126.132 122.820 -0.010 0.000 2.337 235 A HA 0.605 4.930 4.320 0.008 0.000 0.331 235 A C -0.943 176.611 177.584 -0.050 0.000 1.137 235 A CA -0.602 51.444 52.037 0.015 0.000 0.807 235 A CB 0.470 19.540 19.000 0.118 0.000 1.250 235 A HN 0.589 nan 8.150 nan 0.000 0.468 236 F N 1.062 121.045 119.950 0.055 0.000 2.602 236 F HA 0.081 4.612 4.527 0.008 0.000 0.367 236 F C 1.542 177.366 175.800 0.039 0.000 1.126 236 F CA 0.485 58.513 58.000 0.046 0.000 1.321 236 F CB 0.285 39.313 39.000 0.046 0.000 1.094 236 F HN 0.473 nan 8.300 nan 0.000 0.594 237 I N 2.363 123.070 120.570 0.229 0.000 2.400 237 I HA -0.095 4.080 4.170 0.008 0.000 0.248 237 I C 0.507 176.710 176.117 0.143 0.000 1.109 237 I CA 0.833 62.219 61.300 0.143 0.000 1.425 237 I CB 0.021 38.078 38.000 0.096 0.000 1.094 237 I HN 0.269 nan 8.210 nan 0.000 0.425 238 I N 1.933 122.604 120.570 0.169 0.000 2.339 238 I HA 0.246 4.422 4.170 0.008 0.000 0.290 238 I C 0.161 176.292 176.117 0.024 0.000 0.994 238 I CA 0.106 61.462 61.300 0.094 0.000 1.191 238 I CB 0.730 38.779 38.000 0.082 0.000 1.343 238 I HN 0.147 nan 8.210 nan 0.000 0.458 239 T N 1.620 116.169 114.554 -0.007 0.000 2.864 239 T HA 0.767 5.122 4.350 0.008 0.000 0.299 239 T C 0.224 174.904 174.700 -0.033 0.000 1.166 239 T CA -0.555 61.494 62.100 -0.085 0.000 1.007 239 T CB 2.028 70.842 68.868 -0.090 0.000 1.219 239 T HN 0.570 nan 8.240 nan 0.000 0.506 240 G N -0.282 108.490 108.800 -0.047 0.000 3.086 240 G HA2 0.223 4.188 3.960 0.008 0.000 0.159 240 G HA3 0.223 4.188 3.960 0.008 0.000 0.159 240 G C 0.758 175.650 174.900 -0.013 0.000 1.654 240 G CA 0.309 45.404 45.100 -0.009 0.000 1.078 240 G HN 0.880 nan 8.290 nan 0.000 0.558 241 Q N -0.681 119.111 119.800 -0.014 0.000 2.167 241 Q HA 0.027 4.372 4.340 0.008 0.000 0.202 241 Q C 1.126 177.099 176.000 -0.045 0.000 0.970 241 Q CA 1.541 57.335 55.803 -0.014 0.000 0.855 241 Q CB -0.105 28.626 28.738 -0.013 0.000 0.911 241 Q HN 0.598 nan 8.270 nan 0.000 0.438 242 T N -2.852 111.642 114.554 -0.101 0.000 2.887 242 T HA 0.369 4.724 4.350 0.008 0.000 0.292 242 T C -0.404 174.170 174.700 -0.211 0.000 1.087 242 T CA -0.963 61.033 62.100 -0.173 0.000 1.009 242 T CB 0.530 69.228 68.868 -0.284 0.000 1.203 242 T HN 0.229 nan 8.240 nan 0.000 0.518 243 Y N 0.010 120.192 120.300 -0.195 0.000 2.578 243 Y HA 0.440 4.995 4.550 0.008 0.000 0.339 243 Y C 0.965 176.696 175.900 -0.281 0.000 1.231 243 Y CA -0.855 57.028 58.100 -0.362 0.000 1.461 243 Y CB -0.472 37.875 38.460 -0.189 0.000 1.323 243 Y HN 0.850 nan 8.280 nan 0.000 0.590 244 T N 3.904 118.339 114.554 -0.200 0.000 2.908 244 T HA 0.027 4.382 4.350 0.008 0.000 0.301 244 T C 1.070 175.808 174.700 0.063 0.000 1.019 244 T CA -0.549 61.499 62.100 -0.086 0.000 1.152 244 T CB 0.202 69.027 68.868 -0.072 0.000 0.966 244 T HN 0.750 nan 8.240 nan 0.000 0.540 245 R N 3.629 124.108 120.500 -0.036 0.000 2.316 245 R HA 0.052 4.397 4.340 0.008 0.000 0.202 245 R C 2.145 178.499 176.300 0.091 0.000 1.029 245 R CA 0.449 56.556 56.100 0.011 0.000 1.018 245 R CB -0.458 29.804 30.300 -0.064 0.000 0.888 245 R HN 0.718 nan 8.270 nan 0.000 0.471 246 K N 0.825 121.275 120.400 0.083 0.000 2.218 246 K HA -0.118 4.207 4.320 0.008 0.000 0.205 246 K C 1.642 178.327 176.600 0.143 0.000 1.046 246 K CA 1.073 57.417 56.287 0.095 0.000 0.933 246 K CB 0.108 32.657 32.500 0.082 0.000 0.728 246 K HN -0.063 nan 8.250 nan 0.000 0.454 247 V N 1.725 121.773 119.914 0.222 0.000 2.343 247 V HA -0.259 3.866 4.120 0.008 0.000 0.247 247 V C 1.611 177.828 176.094 0.204 0.000 1.051 247 V CA 2.121 64.558 62.300 0.228 0.000 1.036 247 V CB -0.452 31.517 31.823 0.243 0.000 0.654 247 V HN 0.388 nan 8.190 nan 0.000 0.451 248 D N -0.024 120.528 120.400 0.255 0.000 2.144 248 D HA -0.125 4.520 4.640 0.008 0.000 0.199 248 D C 2.026 178.396 176.300 0.117 0.000 0.984 248 D CA 1.260 55.379 54.000 0.199 0.000 0.834 248 D CB -0.238 40.675 40.800 0.188 0.000 0.955 248 D HN 0.419 nan 8.370 nan 0.000 0.465 249 I N 1.301 121.925 120.570 0.090 0.000 2.179 249 I HA -0.234 3.941 4.170 0.008 0.000 0.242 249 I C 2.280 178.428 176.117 0.051 0.000 1.088 249 I CA 1.025 62.356 61.300 0.052 0.000 1.357 249 I CB -0.203 37.822 38.000 0.042 0.000 1.051 249 I HN -0.075 nan 8.210 nan 0.000 0.409 250 E N 0.645 120.889 120.200 0.073 0.000 2.058 250 E HA -0.173 4.182 4.350 0.008 0.000 0.194 250 E C 2.442 179.079 176.600 0.061 0.000 0.997 250 E CA 1.289 57.728 56.400 0.066 0.000 0.801 250 E CB -0.638 29.112 29.700 0.083 0.000 0.746 250 E HN 0.367 nan 8.360 nan 0.000 0.450 251 V N 1.101 121.068 119.914 0.088 0.000 2.270 251 V HA -0.208 3.917 4.120 0.008 0.000 0.245 251 V C 2.407 178.507 176.094 0.010 0.000 1.043 251 V CA 1.243 63.601 62.300 0.097 0.000 1.014 251 V CB -0.430 31.513 31.823 0.200 0.000 0.645 251 V HN 0.118 nan 8.190 nan 0.000 0.447 252 L N -0.055 121.168 121.223 0.001 0.000 2.291 252 L HA -0.046 4.299 4.340 0.008 0.000 0.214 252 L C 2.532 179.357 176.870 -0.075 0.000 1.120 252 L CA 1.492 56.287 54.840 -0.075 0.000 0.799 252 L CB -0.851 41.172 42.059 -0.060 0.000 0.925 252 L HN 0.227 nan 8.230 nan 0.000 0.446 253 S N -0.777 114.902 115.700 -0.036 0.000 2.368 253 S HA -0.146 4.329 4.470 0.008 0.000 0.224 253 S C 2.057 176.632 174.600 -0.042 0.000 1.029 253 S CA 1.455 59.634 58.200 -0.035 0.000 0.988 253 S CB -0.342 62.852 63.200 -0.011 0.000 0.838 253 S HN 0.434 nan 8.310 nan 0.000 0.462 254 V N 0.645 120.539 119.914 -0.033 0.000 2.427 254 V HA -0.058 4.067 4.120 0.008 0.000 0.248 254 V C 1.928 177.981 176.094 -0.069 0.000 1.051 254 V CA 1.403 63.683 62.300 -0.033 0.000 1.048 254 V CB -1.101 30.718 31.823 -0.006 0.000 0.666 254 V HN 0.414 nan 8.190 nan 0.000 0.456 255 L N 0.763 121.913 121.223 -0.122 0.000 2.093 255 L HA -0.032 4.313 4.340 0.008 0.000 0.208 255 L C 3.065 179.856 176.870 -0.132 0.000 1.085 255 L CA 1.558 56.295 54.840 -0.172 0.000 0.755 255 L CB -0.963 40.912 42.059 -0.306 0.000 0.904 255 L HN 0.427 nan 8.230 nan 0.000 0.435 256 A N -0.790 121.960 122.820 -0.116 0.000 1.933 256 A HA -0.228 4.097 4.320 0.008 0.000 0.218 256 A C 2.560 180.098 177.584 -0.077 0.000 1.175 256 A CA 2.124 54.101 52.037 -0.100 0.000 0.628 256 A CB -0.604 18.341 19.000 -0.092 0.000 0.814 256 A HN 0.349 nan 8.150 nan 0.000 0.444 257 S N -0.944 114.719 115.700 -0.061 0.000 2.406 257 S HA -0.087 4.388 4.470 0.008 0.000 0.228 257 S C 1.895 176.472 174.600 -0.038 0.000 1.020 257 S CA 1.199 59.373 58.200 -0.042 0.000 0.965 257 S CB -0.447 62.736 63.200 -0.028 0.000 0.798 257 S HN 0.504 nan 8.310 nan 0.000 0.488 258 L N 1.996 123.191 121.223 -0.047 0.000 2.042 258 L HA 0.091 4.436 4.340 0.008 0.000 0.210 258 L C 2.275 179.117 176.870 -0.047 0.000 1.076 258 L CA 2.354 57.168 54.840 -0.044 0.000 0.749 258 L CB -1.391 40.635 42.059 -0.056 0.000 0.893 258 L HN 0.334 nan 8.230 nan 0.000 0.432 259 G N -0.888 107.876 108.800 -0.059 0.000 2.476 259 G HA2 -0.324 3.641 3.960 0.008 0.000 0.218 259 G HA3 -0.324 3.641 3.960 0.008 0.000 0.218 259 G C 1.610 176.498 174.900 -0.021 0.000 1.164 259 G CA 1.057 46.129 45.100 -0.048 0.000 0.768 259 G HN 0.685 nan 8.290 nan 0.000 0.560 260 A N 0.593 123.391 122.820 -0.037 0.000 1.902 260 A HA 0.006 4.331 4.320 0.008 0.000 0.217 260 A C 2.726 180.310 177.584 -0.000 0.000 1.181 260 A CA 2.299 54.317 52.037 -0.032 0.000 0.623 260 A CB -0.683 18.287 19.000 -0.049 0.000 0.818 260 A HN 0.327 nan 8.150 nan 0.000 0.443 261 S N -0.410 115.285 115.700 -0.007 0.000 2.359 261 S HA -0.151 4.324 4.470 0.008 0.000 0.224 261 S C 1.904 176.490 174.600 -0.024 0.000 1.035 261 S CA 1.578 59.777 58.200 -0.000 0.000 1.018 261 S CB -0.540 62.663 63.200 0.005 0.000 0.876 261 S HN 0.354 nan 8.310 nan 0.000 0.448 262 V N 1.647 121.539 119.914 -0.038 0.000 2.407 262 V HA -0.184 3.941 4.120 0.008 0.000 0.248 262 V C 2.332 178.371 176.094 -0.093 0.000 1.055 262 V CA 1.748 63.997 62.300 -0.085 0.000 1.049 262 V CB -0.793 30.980 31.823 -0.082 0.000 0.662 262 V HN 0.592 nan 8.190 nan 0.000 0.455 263 H N 0.522 119.519 119.070 -0.122 0.000 2.353 263 H HA -0.144 4.417 4.556 0.008 0.000 0.300 263 H C 2.438 177.685 175.328 -0.136 0.000 1.090 263 H CA 1.878 57.853 56.048 -0.122 0.000 1.327 263 H CB 0.113 29.818 29.762 -0.095 0.000 1.383 263 H HN 0.264 nan 8.280 nan 0.000 0.508 264 K N 1.149 121.574 120.400 0.042 0.000 2.002 264 K HA -0.094 4.231 4.320 0.008 0.000 0.209 264 K C 2.486 179.000 176.600 -0.143 0.000 1.048 264 K CA 1.222 57.505 56.287 -0.007 0.000 0.930 264 K CB -0.485 32.031 32.500 0.026 0.000 0.714 264 K HN 0.330 nan 8.250 nan 0.000 0.438 265 I N 0.800 121.219 120.570 -0.251 0.000 2.163 265 I HA -0.368 3.807 4.170 0.008 0.000 0.243 265 I C 2.617 178.345 176.117 -0.648 0.000 1.085 265 I CA 1.271 62.188 61.300 -0.639 0.000 1.347 265 I CB -0.323 37.299 38.000 -0.630 0.000 1.044 265 I HN 0.184 nan 8.210 nan 0.000 0.408 266 C N -0.028 119.008 119.300 -0.440 0.000 2.446 266 C HA -0.088 4.377 4.460 0.008 0.000 0.279 266 C C 2.972 177.756 174.990 -0.344 0.000 1.366 266 C CA 1.082 59.863 59.018 -0.395 0.000 1.763 266 C CB -1.080 26.461 27.740 -0.332 0.000 1.929 266 C HN 0.512 nan 8.230 nan 0.000 0.509 267 T N 0.898 115.260 114.554 -0.321 0.000 2.746 267 T HA -0.147 4.208 4.350 0.008 0.000 0.267 267 T C 1.337 175.904 174.700 -0.222 0.000 1.039 267 T CA 1.675 63.621 62.100 -0.256 0.000 1.142 267 T CB -0.362 68.394 68.868 -0.187 0.000 0.866 267 T HN 0.488 nan 8.240 nan 0.000 0.444 268 D N 0.993 121.274 120.400 -0.197 0.000 2.104 268 D HA -0.036 4.609 4.640 0.008 0.000 0.194 268 D C 2.055 178.301 176.300 -0.090 0.000 0.994 268 D CA 0.831 54.780 54.000 -0.085 0.000 0.830 268 D CB -0.388 40.507 40.800 0.160 0.000 0.959 268 D HN 0.366 nan 8.370 nan 0.000 0.452 269 I N 0.557 120.987 120.570 -0.234 0.000 2.226 269 I HA -0.251 3.924 4.170 0.008 0.000 0.245 269 I C 2.427 178.470 176.117 -0.122 0.000 1.100 269 I CA 1.004 62.195 61.300 -0.181 0.000 1.374 269 I CB -0.154 37.655 38.000 -0.318 0.000 1.057 269 I HN -0.078 nan 8.210 nan 0.000 0.413 270 R N 0.579 120.982 120.500 -0.160 0.000 2.105 270 R HA -0.153 4.192 4.340 0.008 0.000 0.239 270 R C 2.266 178.509 176.300 -0.096 0.000 1.135 270 R CA 1.302 57.326 56.100 -0.128 0.000 0.967 270 R CB -0.359 29.849 30.300 -0.152 0.000 0.861 270 R HN 0.364 nan 8.270 nan 0.000 0.442 271 L N 0.177 121.324 121.223 -0.126 0.000 2.072 271 L HA -0.113 4.232 4.340 0.008 0.000 0.205 271 L C 2.239 179.113 176.870 0.007 0.000 1.079 271 L CA 0.897 55.660 54.840 -0.128 0.000 0.752 271 L CB -0.320 41.497 42.059 -0.405 0.000 0.906 271 L HN 0.178 nan 8.230 nan 0.000 0.436 272 L N -0.257 120.991 121.223 0.041 0.000 2.131 272 L HA -0.194 4.151 4.340 0.008 0.000 0.210 272 L C 2.837 179.766 176.870 0.097 0.000 1.092 272 L CA 1.081 55.999 54.840 0.130 0.000 0.759 272 L CB -0.701 41.466 42.059 0.181 0.000 0.903 272 L HN 0.244 nan 8.230 nan 0.000 0.435 273 A N 0.175 123.017 122.820 0.038 0.000 1.930 273 A HA -0.234 4.091 4.320 0.008 0.000 0.217 273 A C 2.194 179.782 177.584 0.006 0.000 1.175 273 A CA 1.777 53.823 52.037 0.015 0.000 0.627 273 A CB -0.740 18.244 19.000 -0.028 0.000 0.815 273 A HN 0.530 nan 8.150 nan 0.000 0.443 274 N N 0.602 119.310 118.700 0.013 0.000 2.104 274 N HA -0.137 4.608 4.740 0.008 0.000 0.190 274 N C 1.539 177.075 175.510 0.042 0.000 1.024 274 N CA 1.590 54.653 53.050 0.022 0.000 0.853 274 N CB -0.268 38.245 38.487 0.044 0.000 1.008 274 N HN 0.503 nan 8.380 nan 0.000 0.424 275 L N 0.625 121.900 121.223 0.087 0.000 2.551 275 L HA 0.047 4.392 4.340 0.008 0.000 0.228 275 L C 0.722 177.642 176.870 0.083 0.000 1.153 275 L CA 0.410 55.316 54.840 0.110 0.000 0.851 275 L CB -0.223 41.951 42.059 0.191 0.000 0.959 275 L HN 0.164 nan 8.230 nan 0.000 0.451 276 K N -0.687 119.740 120.400 0.045 0.000 3.209 276 K HA -0.259 4.066 4.320 0.008 0.000 0.289 276 K C 0.836 177.508 176.600 0.118 0.000 1.191 276 K CA 1.063 57.348 56.287 -0.004 0.000 0.851 276 K CB -1.370 31.066 32.500 -0.107 0.000 1.242 276 K HN 0.498 nan 8.250 nan 0.000 0.480 277 E N -0.094 120.219 120.200 0.189 0.000 2.170 277 E HA 0.089 4.444 4.350 0.008 0.000 0.191 277 E C 0.836 177.610 176.600 0.289 0.000 0.981 277 E CA 0.653 57.203 56.400 0.250 0.000 0.830 277 E CB 0.270 30.104 29.700 0.223 0.000 0.775 277 E HN 0.349 nan 8.360 nan 0.000 0.470 278 M N 0.631 120.375 119.600 0.240 0.000 2.484 278 M HA 0.277 4.762 4.480 0.008 0.000 0.289 278 M C -1.903 174.467 176.300 0.117 0.000 1.206 278 M CA -0.336 55.069 55.300 0.175 0.000 0.892 278 M CB 2.501 35.203 32.600 0.169 0.000 1.712 278 M HN -0.222 nan 8.290 nan 0.000 0.462 279 E N 1.342 121.564 120.200 0.036 0.000 2.416 279 E HA 0.376 4.731 4.350 0.008 0.000 0.273 279 E C -1.431 175.074 176.600 -0.159 0.000 0.935 279 E CA -0.972 55.405 56.400 -0.038 0.000 0.784 279 E CB 2.281 31.986 29.700 0.008 0.000 1.301 279 E HN 0.619 nan 8.360 nan 0.000 0.454 280 E N 1.362 121.465 120.200 -0.163 0.000 2.408 280 E HA 0.122 4.478 4.350 0.008 0.000 0.259 280 E C -2.256 174.177 176.600 -0.277 0.000 1.110 280 E CA -1.565 54.720 56.400 -0.191 0.000 0.929 280 E CB 0.090 29.707 29.700 -0.138 0.000 0.971 280 E HN 0.123 nan 8.360 nan 0.000 0.438 281 P HA -0.089 nan 4.420 nan 0.000 0.267 281 P C -0.581 176.594 177.300 -0.208 0.000 1.200 281 P CA 0.383 63.325 63.100 -0.262 0.000 0.772 281 P CB 0.297 31.923 31.700 -0.124 0.000 0.855 293 P HA 0.140 nan 4.420 nan 0.000 0.269 293 P C 0.067 177.440 177.300 0.121 0.000 1.209 293 P CA 0.008 63.165 63.100 0.096 0.000 0.776 293 P CB 0.220 31.968 31.700 0.079 0.000 0.876 294 Y N 2.044 122.363 120.300 0.033 0.000 2.114 294 Y HA -0.111 4.444 4.550 0.008 0.000 0.284 294 Y C 0.981 176.892 175.900 0.019 0.000 1.143 294 Y CA 1.524 59.635 58.100 0.018 0.000 1.135 294 Y CB 0.132 38.593 38.460 0.002 0.000 0.980 294 Y HN 0.272 nan 8.280 nan 0.000 0.499 295 K N 1.944 122.250 120.400 -0.157 0.000 2.234 295 K HA 0.367 4.692 4.320 0.008 0.000 0.277 295 K C -1.176 175.369 176.600 -0.092 0.000 1.038 295 K CA -0.497 55.654 56.287 -0.226 0.000 0.888 295 K CB 0.632 33.108 32.500 -0.040 0.000 1.091 295 K HN 0.249 nan 8.250 nan 0.000 0.467 296 R N 3.019 123.457 120.500 -0.104 0.000 2.621 296 R HA 0.348 4.693 4.340 0.008 0.000 0.292 296 R C -0.850 175.422 176.300 -0.046 0.000 0.969 296 R CA -1.034 55.044 56.100 -0.036 0.000 0.887 296 R CB 1.529 31.832 30.300 0.004 0.000 1.180 296 R HN 0.602 nan 8.270 nan 0.000 0.450 297 N N 3.142 121.824 118.700 -0.030 0.000 2.430 297 N HA 0.244 4.989 4.740 0.008 0.000 0.292 297 N C -2.216 173.266 175.510 -0.046 0.000 1.051 297 N CA -1.610 51.417 53.050 -0.038 0.000 0.917 297 N CB 1.552 40.022 38.487 -0.029 0.000 1.164 297 N HN 0.342 nan 8.380 nan 0.000 0.484 298 P HA 0.194 nan 4.420 nan 0.000 0.226 298 P C 0.484 177.734 177.300 -0.084 0.000 1.783 298 P CA 0.054 63.107 63.100 -0.079 0.000 0.980 298 P CB 0.003 31.647 31.700 -0.093 0.000 1.967 299 M N -0.029 119.533 119.600 -0.065 0.000 2.229 299 M HA -0.092 4.393 4.480 0.008 0.000 0.264 299 M C 2.153 178.413 176.300 -0.068 0.000 1.063 299 M CA 1.745 57.011 55.300 -0.056 0.000 1.114 299 M CB -0.252 32.328 32.600 -0.033 0.000 1.387 299 M HN 0.090 nan 8.290 nan 0.000 0.420 300 R N -0.540 119.915 120.500 -0.075 0.000 2.092 300 R HA -0.040 4.305 4.340 0.008 0.000 0.231 300 R C 2.338 178.567 176.300 -0.118 0.000 1.119 300 R CA 1.506 57.556 56.100 -0.083 0.000 0.970 300 R CB -0.297 29.955 30.300 -0.081 0.000 0.864 300 R HN 0.252 nan 8.270 nan 0.000 0.440 301 S N 0.737 116.352 115.700 -0.142 0.000 2.387 301 S HA -0.110 4.365 4.470 0.008 0.000 0.226 301 S C 1.630 176.116 174.600 -0.191 0.000 1.026 301 S CA 1.051 59.139 58.200 -0.185 0.000 0.972 301 S CB -0.033 63.043 63.200 -0.206 0.000 0.814 301 S HN 0.354 nan 8.310 nan 0.000 0.477 302 E N 1.018 121.126 120.200 -0.154 0.000 2.051 302 E HA -0.171 4.184 4.350 0.008 0.000 0.192 302 E C 2.302 178.820 176.600 -0.137 0.000 0.991 302 E CA 0.846 57.159 56.400 -0.144 0.000 0.799 302 E CB -0.126 29.513 29.700 -0.102 0.000 0.748 302 E HN 0.325 nan 8.360 nan 0.000 0.449 303 R N 0.497 120.927 120.500 -0.116 0.000 2.083 303 R HA -0.164 4.181 4.340 0.008 0.000 0.237 303 R C 2.320 178.525 176.300 -0.159 0.000 1.137 303 R CA 1.711 57.738 56.100 -0.122 0.000 0.951 303 R CB -0.401 29.845 30.300 -0.090 0.000 0.851 303 R HN 0.240 nan 8.270 nan 0.000 0.434 304 C N -0.168 119.036 119.300 -0.160 0.000 2.413 304 C HA -0.144 4.321 4.460 0.008 0.000 0.276 304 C C 2.964 177.857 174.990 -0.161 0.000 1.248 304 C CA 0.585 59.506 59.018 -0.162 0.000 1.742 304 C CB -0.998 26.642 27.740 -0.167 0.000 2.017 304 C HN 0.700 nan 8.230 nan 0.000 0.481 305 C N -0.397 118.770 119.300 -0.221 0.000 2.413 305 C HA -0.126 4.339 4.460 0.008 0.000 0.276 305 C C 3.164 178.118 174.990 -0.059 0.000 1.236 305 C CA 1.782 60.631 59.018 -0.283 0.000 1.735 305 C CB -1.516 25.897 27.740 -0.545 0.000 2.031 305 C HN 0.732 nan 8.230 nan 0.000 0.474 306 S N 0.210 115.857 115.700 -0.089 0.000 2.359 306 S HA -0.114 4.361 4.470 0.008 0.000 0.224 306 S C 1.690 176.259 174.600 -0.052 0.000 1.035 306 S CA 1.517 59.686 58.200 -0.053 0.000 1.018 306 S CB -0.248 62.900 63.200 -0.085 0.000 0.876 306 S HN 0.589 nan 8.310 nan 0.000 0.448 307 L N 0.864 122.021 121.223 -0.110 0.000 2.072 307 L HA 0.040 4.385 4.340 0.008 0.000 0.205 307 L C 2.889 179.739 176.870 -0.032 0.000 1.079 307 L CA 1.010 55.783 54.840 -0.112 0.000 0.752 307 L CB -0.691 41.238 42.059 -0.216 0.000 0.906 307 L HN 0.355 nan 8.230 nan 0.000 0.436 308 A N 0.322 123.126 122.820 -0.026 0.000 1.948 308 A HA -0.282 4.043 4.320 0.008 0.000 0.220 308 A C 2.447 180.040 177.584 0.015 0.000 1.177 308 A CA 2.022 54.059 52.037 0.001 0.000 0.636 308 A CB -0.669 18.354 19.000 0.039 0.000 0.815 308 A HN 0.376 nan 8.150 nan 0.000 0.449 309 R N -1.553 118.984 120.500 0.063 0.000 2.081 309 R HA -0.233 4.112 4.340 0.008 0.000 0.235 309 R C 2.159 178.465 176.300 0.010 0.000 1.131 309 R CA 2.001 58.110 56.100 0.016 0.000 0.960 309 R CB -0.447 29.884 30.300 0.051 0.000 0.856 309 R HN 0.706 nan 8.270 nan 0.000 0.436 310 H N 0.267 119.300 119.070 -0.060 0.000 2.389 310 H HA -0.012 4.549 4.556 0.008 0.000 0.299 310 H C 1.910 177.191 175.328 -0.077 0.000 1.081 310 H CA 1.598 57.606 56.048 -0.067 0.000 1.345 310 H CB -0.100 29.619 29.762 -0.071 0.000 1.393 310 H HN 0.155 nan 8.280 nan 0.000 0.520 311 L N -0.617 120.535 121.223 -0.118 0.000 2.046 311 L HA -0.205 4.140 4.340 0.008 0.000 0.208 311 L C 2.407 179.171 176.870 -0.176 0.000 1.077 311 L CA 1.399 56.135 54.840 -0.174 0.000 0.747 311 L CB -0.308 41.675 42.059 -0.126 0.000 0.896 311 L HN 0.418 nan 8.230 nan 0.000 0.432 312 M N -1.211 118.308 119.600 -0.136 0.000 2.086 312 M HA -0.193 4.292 4.480 0.008 0.000 0.261 312 M C 2.288 178.506 176.300 -0.137 0.000 1.067 312 M CA 1.959 57.184 55.300 -0.124 0.000 1.116 312 M CB -0.700 31.831 32.600 -0.115 0.000 1.348 312 M HN 0.196 nan 8.290 nan 0.000 0.407 313 T N 1.490 115.952 114.554 -0.152 0.000 2.665 313 T HA -0.170 4.185 4.350 0.008 0.000 0.268 313 T C 1.767 176.357 174.700 -0.185 0.000 1.035 313 T CA 1.286 63.295 62.100 -0.151 0.000 1.151 313 T CB -0.418 68.372 68.868 -0.130 0.000 0.862 313 T HN 0.330 nan 8.240 nan 0.000 0.438 314 L N 0.753 121.809 121.223 -0.278 0.000 2.362 314 L HA -0.025 4.320 4.340 0.008 0.000 0.219 314 L C 2.571 179.354 176.870 -0.146 0.000 1.134 314 L CA 0.368 55.059 54.840 -0.248 0.000 0.807 314 L CB -0.493 41.376 42.059 -0.316 0.000 0.927 314 L HN 0.151 nan 8.230 nan 0.000 0.447 315 V N 0.190 120.028 119.914 -0.126 0.000 2.568 315 V HA -0.302 3.823 4.120 0.008 0.000 0.253 315 V C 2.404 178.461 176.094 -0.063 0.000 1.072 315 V CA 1.499 63.749 62.300 -0.085 0.000 1.084 315 V CB -0.123 31.655 31.823 -0.075 0.000 0.676 315 V HN 0.389 nan 8.190 nan 0.000 0.469 316 M N -1.050 118.510 119.600 -0.067 0.000 2.476 316 M HA -0.056 4.429 4.480 0.008 0.000 0.262 316 M C 1.735 178.009 176.300 -0.044 0.000 1.079 316 M CA 1.122 56.392 55.300 -0.049 0.000 1.104 316 M CB -1.365 31.206 32.600 -0.048 0.000 1.409 316 M HN 0.373 nan 8.290 nan 0.000 0.467 317 D N 0.923 121.292 120.400 -0.051 0.000 2.077 317 D HA -0.086 4.559 4.640 0.008 0.000 0.193 317 D C -0.673 175.610 176.300 -0.029 0.000 0.989 317 D CA 1.537 55.513 54.000 -0.040 0.000 0.831 317 D CB -1.360 39.414 40.800 -0.043 0.000 0.979 317 D HN 0.203 nan 8.370 nan 0.000 0.449 318 P HA -0.063 nan 4.420 nan 0.000 0.220 318 P C 1.985 179.281 177.300 -0.007 0.000 1.148 318 P CA 0.754 63.851 63.100 -0.004 0.000 0.803 318 P CB 0.031 31.741 31.700 0.017 0.000 0.782 319 L N -0.397 120.818 121.223 -0.013 0.000 1.989 319 L HA -0.218 4.127 4.340 0.008 0.000 0.211 319 L C 3.016 179.877 176.870 -0.016 0.000 1.071 319 L CA 1.817 56.650 54.840 -0.011 0.000 0.749 319 L CB -1.179 40.870 42.059 -0.015 0.000 0.890 319 L HN -0.023 nan 8.230 nan 0.000 0.431 320 Q N -0.851 118.936 119.800 -0.022 0.000 2.050 320 Q HA -0.194 4.151 4.340 0.008 0.000 0.202 320 Q C 2.204 178.182 176.000 -0.036 0.000 0.980 320 Q CA 2.107 57.895 55.803 -0.026 0.000 0.840 320 Q CB -0.343 28.378 28.738 -0.029 0.000 0.898 320 Q HN 0.494 nan 8.270 nan 0.000 0.424 321 T N 1.038 115.568 114.554 -0.040 0.000 2.652 321 T HA -0.208 4.147 4.350 0.008 0.000 0.267 321 T C 1.921 176.585 174.700 -0.060 0.000 1.039 321 T CA 1.427 63.492 62.100 -0.059 0.000 1.153 321 T CB -0.376 68.461 68.868 -0.052 0.000 0.863 321 T HN 0.429 nan 8.240 nan 0.000 0.428 322 A N 1.180 123.978 122.820 -0.036 0.000 1.933 322 A HA -0.091 4.234 4.320 0.008 0.000 0.218 322 A C 2.582 180.152 177.584 -0.025 0.000 1.175 322 A CA 1.909 53.928 52.037 -0.029 0.000 0.628 322 A CB -0.807 18.191 19.000 -0.005 0.000 0.814 322 A HN 0.445 nan 8.150 nan 0.000 0.444 323 S N -0.897 114.792 115.700 -0.017 0.000 2.419 323 S HA -0.069 4.406 4.470 0.008 0.000 0.233 323 S C 1.392 175.999 174.600 0.011 0.000 1.016 323 S CA 1.458 59.657 58.200 -0.003 0.000 0.974 323 S CB -0.225 62.974 63.200 -0.001 0.000 0.786 323 S HN 1.005 nan 8.310 nan 0.000 0.492 324 V N -1.235 118.669 119.914 -0.017 0.000 3.085 324 V HA 0.372 4.497 4.120 0.008 0.000 0.345 324 V C -0.133 175.860 176.094 -0.169 0.000 1.397 324 V CA -0.566 61.725 62.300 -0.016 0.000 1.165 324 V CB -0.096 31.702 31.823 -0.042 0.000 1.153 324 V HN 0.083 nan 8.190 nan 0.000 0.495 325 Q N 1.666 121.404 119.800 -0.105 0.000 2.313 325 Q HA 0.213 4.558 4.340 0.008 0.000 0.266 325 Q C -1.164 174.852 176.000 0.026 0.000 0.989 325 Q CA 0.383 56.109 55.803 -0.129 0.000 0.890 325 Q CB 1.099 29.788 28.738 -0.081 0.000 1.200 325 Q HN 0.694 nan 8.270 nan 0.000 0.396 326 W N 3.539 124.775 121.300 -0.105 0.000 2.478 326 W HA 0.241 4.906 4.660 0.008 0.000 0.318 326 W C 0.424 176.886 176.519 -0.094 0.000 1.062 326 W CA -1.273 55.947 57.345 -0.209 0.000 1.210 326 W CB -0.220 29.169 29.460 -0.117 0.000 1.325 326 W HN 0.613 nan 8.180 nan 0.000 0.496 327 F N 0.119 120.189 119.950 0.199 0.000 2.512 327 F HA -0.427 4.105 4.527 0.008 0.000 0.290 327 F C 1.666 177.503 175.800 0.061 0.000 1.459 327 F CA 1.586 59.646 58.000 0.100 0.000 1.366 327 F CB -1.089 37.966 39.000 0.091 0.000 3.242 327 F HN 0.261 nan 8.300 nan 0.000 0.190 328 E N 1.118 121.487 120.200 0.281 0.000 2.489 328 E HA 0.226 4.581 4.350 0.008 0.000 0.193 328 E C 0.032 176.674 176.600 0.070 0.000 1.057 328 E CA 0.834 57.310 56.400 0.127 0.000 0.866 328 E CB 0.303 30.059 29.700 0.094 0.000 0.916 328 E HN 0.369 nan 8.360 nan 0.000 0.500 329 R N -0.544 120.010 120.500 0.091 0.000 6.057 329 R HA -0.027 4.318 4.340 0.008 0.000 0.243 329 R C -1.661 174.655 176.300 0.026 0.000 0.908 329 R CA 0.126 56.238 56.100 0.019 0.000 1.470 329 R CB -0.679 29.605 30.300 -0.027 0.000 1.228 329 R HN 0.205 nan 8.270 nan 0.000 0.761 330 T N 1.379 115.901 114.554 -0.053 0.000 2.885 330 T HA 0.420 4.775 4.350 0.008 0.000 0.285 330 T C 0.916 175.538 174.700 -0.129 0.000 1.019 330 T CA -1.085 60.947 62.100 -0.114 0.000 1.010 330 T CB 1.495 70.179 68.868 -0.308 0.000 1.022 330 T HN 0.395 nan 8.240 nan 0.000 0.466 331 L N 2.003 123.165 121.223 -0.102 0.000 2.599 331 L HA 0.070 4.415 4.340 0.008 0.000 0.230 331 L C 1.762 178.579 176.870 -0.090 0.000 1.141 331 L CA 0.911 55.706 54.840 -0.074 0.000 0.877 331 L CB -0.814 41.224 42.059 -0.036 0.000 1.009 331 L HN 0.858 nan 8.230 nan 0.000 0.447 332 D N -0.501 119.813 120.400 -0.144 0.000 2.378 332 D HA -0.186 4.459 4.640 0.008 0.000 0.227 332 D C 1.087 177.317 176.300 -0.116 0.000 1.012 332 D CA 0.478 54.394 54.000 -0.141 0.000 0.905 332 D CB -0.033 40.640 40.800 -0.211 0.000 0.895 332 D HN 0.399 nan 8.370 nan 0.000 0.532 333 D N 0.299 120.634 120.400 -0.108 0.000 2.249 333 D HA -0.112 4.533 4.640 0.008 0.000 0.205 333 D C 1.766 178.037 176.300 -0.049 0.000 0.962 333 D CA 0.414 54.364 54.000 -0.084 0.000 0.860 333 D CB -0.204 40.534 40.800 -0.103 0.000 0.955 333 D HN 0.131 nan 8.370 nan 0.000 0.505 334 S N 0.184 115.863 115.700 -0.036 0.000 2.345 334 S HA -0.009 4.466 4.470 0.008 0.000 0.220 334 S C 2.164 176.772 174.600 0.014 0.000 1.031 334 S CA 1.493 59.691 58.200 -0.004 0.000 0.996 334 S CB -0.506 62.702 63.200 0.012 0.000 0.882 334 S HN 0.393 nan 8.310 nan 0.000 0.445 335 A N 2.269 125.094 122.820 0.009 0.000 1.902 335 A HA -0.146 4.179 4.320 0.008 0.000 0.217 335 A C 2.120 179.712 177.584 0.014 0.000 1.181 335 A CA 1.814 53.861 52.037 0.018 0.000 0.623 335 A CB -1.139 17.867 19.000 0.010 0.000 0.818 335 A HN 0.691 nan 8.150 nan 0.000 0.443 336 N N -0.114 118.586 118.700 -0.001 0.000 2.069 336 N HA -0.181 4.564 4.740 0.008 0.000 0.191 336 N C 1.956 177.473 175.510 0.011 0.000 1.031 336 N CA 1.626 54.675 53.050 -0.002 0.000 0.852 336 N CB -0.237 38.238 38.487 -0.019 0.000 1.018 336 N HN 0.534 nan 8.380 nan 0.000 0.423 337 R N 0.435 120.945 120.500 0.017 0.000 2.096 337 R HA 0.032 4.377 4.340 0.008 0.000 0.235 337 R C 2.416 178.751 176.300 0.059 0.000 1.127 337 R CA 0.897 57.022 56.100 0.042 0.000 0.968 337 R CB -0.138 30.191 30.300 0.047 0.000 0.861 337 R HN 0.267 nan 8.270 nan 0.000 0.440 338 R N 0.239 120.771 120.500 0.053 0.000 2.127 338 R HA -0.121 4.224 4.340 0.008 0.000 0.238 338 R C 2.018 178.344 176.300 0.043 0.000 1.134 338 R CA 1.333 57.469 56.100 0.060 0.000 0.975 338 R CB -0.217 30.117 30.300 0.056 0.000 0.865 338 R HN 0.283 nan 8.270 nan 0.000 0.447 339 I N -0.422 120.168 120.570 0.032 0.000 2.364 339 I HA -0.212 3.963 4.170 0.008 0.000 0.241 339 I C 2.768 178.889 176.117 0.007 0.000 1.082 339 I CA 0.602 61.917 61.300 0.025 0.000 1.401 339 I CB -0.390 37.629 38.000 0.032 0.000 1.126 339 I HN 0.281 nan 8.210 nan 0.000 0.429 340 C N 1.027 120.332 119.300 0.008 0.000 2.450 340 C HA 0.038 4.503 4.460 0.008 0.000 0.279 340 C C 2.569 177.551 174.990 -0.014 0.000 1.335 340 C CA -0.030 58.980 59.018 -0.012 0.000 1.749 340 C CB -1.349 26.379 27.740 -0.021 0.000 1.963 340 C HN 0.403 nan 8.230 nan 0.000 0.501 341 L N 1.885 123.128 121.223 0.033 0.000 2.007 341 L HA 0.031 4.376 4.340 0.008 0.000 0.205 341 L C 3.321 180.161 176.870 -0.049 0.000 1.073 341 L CA 1.592 56.500 54.840 0.114 0.000 0.744 341 L CB -1.136 41.059 42.059 0.227 0.000 0.898 341 L HN 0.366 nan 8.230 nan 0.000 0.435 342 A N 0.248 122.890 122.820 -0.298 0.000 1.873 342 A HA -0.258 4.067 4.320 0.008 0.000 0.218 342 A C 2.170 179.432 177.584 -0.537 0.000 1.193 342 A CA 2.073 53.535 52.037 -0.959 0.000 0.629 342 A CB -0.605 18.114 19.000 -0.469 0.000 0.826 342 A HN 0.500 nan 8.150 nan 0.000 0.447 343 E N -0.513 119.558 120.200 -0.215 0.000 2.150 343 E HA -0.034 4.321 4.350 0.008 0.000 0.193 343 E C 2.324 178.879 176.600 -0.076 0.000 0.985 343 E CA 0.698 57.044 56.400 -0.091 0.000 0.814 343 E CB -0.280 29.434 29.700 0.024 0.000 0.752 343 E HN 0.631 nan 8.360 nan 0.000 0.466 344 A N 0.969 123.719 122.820 -0.116 0.000 1.883 344 A HA -0.181 4.145 4.320 0.008 0.000 0.217 344 A C 1.868 179.304 177.584 -0.247 0.000 1.186 344 A CA 1.265 53.187 52.037 -0.191 0.000 0.624 344 A CB -0.714 18.138 19.000 -0.246 0.000 0.822 344 A HN 0.162 nan 8.150 nan 0.000 0.444 345 F N -0.269 119.578 119.950 -0.171 0.000 2.206 345 F HA 0.001 4.533 4.527 0.009 0.000 0.298 345 F C 2.087 177.835 175.800 -0.086 0.000 1.090 345 F CA 1.079 59.019 58.000 -0.101 0.000 1.323 345 F CB -0.351 38.633 39.000 -0.026 0.000 1.028 345 F HN 0.077 nan 8.300 nan 0.000 0.492 346 L N -0.847 120.376 121.223 0.001 0.000 2.083 346 L HA -0.219 4.126 4.340 0.008 0.000 0.209 346 L C 2.336 179.214 176.870 0.014 0.000 1.083 346 L CA 1.491 56.342 54.840 0.018 0.000 0.752 346 L CB -1.064 40.980 42.059 -0.025 0.000 0.899 346 L HN 0.116 nan 8.230 nan 0.000 0.433 347 T N -0.223 114.318 114.554 -0.021 0.000 2.701 347 T HA -0.149 4.206 4.350 0.008 0.000 0.263 347 T C 2.047 176.710 174.700 -0.062 0.000 1.040 347 T CA 1.323 63.396 62.100 -0.046 0.000 1.147 347 T CB -0.270 68.590 68.868 -0.013 0.000 0.865 347 T HN 0.432 nan 8.240 nan 0.000 0.426 348 A N 1.529 124.305 122.820 -0.073 0.000 1.908 348 A HA -0.197 4.128 4.320 0.008 0.000 0.218 348 A C 2.067 179.643 177.584 -0.014 0.000 1.181 348 A CA 2.296 54.291 52.037 -0.071 0.000 0.627 348 A CB -1.022 17.903 19.000 -0.124 0.000 0.818 348 A HN 0.550 nan 8.150 nan 0.000 0.445 349 D N -1.141 119.283 120.400 0.039 0.000 2.116 349 D HA -0.135 4.510 4.640 0.008 0.000 0.193 349 D C 1.976 178.292 176.300 0.027 0.000 0.998 349 D CA 2.113 56.150 54.000 0.061 0.000 0.836 349 D CB -0.132 40.730 40.800 0.104 0.000 0.951 349 D HN 0.382 nan 8.370 nan 0.000 0.449 350 T N -0.145 114.416 114.554 0.011 0.000 2.746 350 T HA -0.123 4.232 4.350 0.008 0.000 0.267 350 T C 2.065 176.740 174.700 -0.042 0.000 1.039 350 T CA 1.054 63.152 62.100 -0.004 0.000 1.142 350 T CB -0.286 68.560 68.868 -0.037 0.000 0.866 350 T HN 0.199 nan 8.240 nan 0.000 0.444 351 I N 0.631 121.161 120.570 -0.066 0.000 2.226 351 I HA -0.127 4.048 4.170 0.008 0.000 0.245 351 I C 2.240 178.320 176.117 -0.062 0.000 1.100 351 I CA 1.173 62.424 61.300 -0.081 0.000 1.374 351 I CB -0.357 37.591 38.000 -0.087 0.000 1.057 351 I HN 0.198 nan 8.210 nan 0.000 0.413 352 L N 0.289 121.488 121.223 -0.040 0.000 2.056 352 L HA -0.189 4.156 4.340 0.008 0.000 0.207 352 L C 2.313 179.168 176.870 -0.026 0.000 1.078 352 L CA 1.080 55.901 54.840 -0.032 0.000 0.749 352 L CB -0.836 41.214 42.059 -0.016 0.000 0.901 352 L HN 0.322 nan 8.230 nan 0.000 0.433 353 N N -0.253 118.440 118.700 -0.012 0.000 2.069 353 N HA -0.155 4.590 4.740 0.008 0.000 0.191 353 N C 1.838 177.337 175.510 -0.018 0.000 1.031 353 N CA 2.013 55.060 53.050 -0.005 0.000 0.852 353 N CB -0.706 37.789 38.487 0.014 0.000 1.018 353 N HN 0.288 nan 8.380 nan 0.000 0.423 354 T N 1.633 116.169 114.554 -0.030 0.000 2.777 354 T HA -0.057 4.299 4.350 0.008 0.000 0.266 354 T C 2.000 176.661 174.700 -0.066 0.000 1.040 354 T CA 0.440 62.513 62.100 -0.045 0.000 1.141 354 T CB -0.351 68.483 68.868 -0.057 0.000 0.868 354 T HN 0.045 nan 8.240 nan 0.000 0.444 355 L N 1.186 122.364 121.223 -0.075 0.000 2.083 355 L HA -0.067 4.278 4.340 0.008 0.000 0.209 355 L C 2.497 179.322 176.870 -0.074 0.000 1.083 355 L CA 1.656 56.441 54.840 -0.092 0.000 0.752 355 L CB -0.664 41.338 42.059 -0.096 0.000 0.899 355 L HN 0.261 nan 8.230 nan 0.000 0.433 356 Q N -0.875 118.895 119.800 -0.051 0.000 2.096 356 Q HA -0.256 4.089 4.340 0.008 0.000 0.204 356 Q C 2.125 178.101 176.000 -0.041 0.000 0.982 356 Q CA 1.861 57.642 55.803 -0.037 0.000 0.850 356 Q CB -0.412 28.313 28.738 -0.022 0.000 0.901 356 Q HN 0.642 nan 8.270 nan 0.000 0.422 357 N N 0.676 119.351 118.700 -0.042 0.000 2.106 357 N HA -0.152 4.593 4.740 0.008 0.000 0.188 357 N C 1.838 177.308 175.510 -0.066 0.000 1.029 357 N CA 0.939 53.965 53.050 -0.041 0.000 0.848 357 N CB -0.003 38.464 38.487 -0.032 0.000 1.007 357 N HN 0.204 nan 8.380 nan 0.000 0.423 358 I N 1.040 121.556 120.570 -0.090 0.000 2.208 358 I HA -0.278 3.897 4.170 0.008 0.000 0.245 358 I C 2.482 178.512 176.117 -0.145 0.000 1.097 358 I CA 1.454 62.677 61.300 -0.129 0.000 1.363 358 I CB -0.392 37.513 38.000 -0.159 0.000 1.051 358 I HN 0.249 nan 8.210 nan 0.000 0.413 359 S N -0.009 115.620 115.700 -0.119 0.000 2.481 359 S HA -0.083 4.392 4.470 0.008 0.000 0.231 359 S C 0.938 175.485 174.600 -0.087 0.000 0.996 359 S CA 0.335 58.465 58.200 -0.116 0.000 0.942 359 S CB -0.515 62.648 63.200 -0.063 0.000 0.768 359 S HN 0.448 nan 8.310 nan 0.000 0.520 360 E N 1.698 121.859 120.200 -0.064 0.000 1.852 360 E HA 0.442 4.797 4.350 0.008 0.000 0.276 360 E C 0.289 176.863 176.600 -0.043 0.000 1.163 360 E CA -0.007 56.373 56.400 -0.032 0.000 1.117 360 E CB -0.306 29.384 29.700 -0.016 0.000 1.124 360 E HN 0.614 nan 8.360 nan 0.000 0.458 361 G N 2.598 111.368 108.800 -0.050 0.000 2.309 361 G HA2 -0.233 3.732 3.960 0.008 0.000 0.183 361 G HA3 -0.233 3.732 3.960 0.008 0.000 0.183 361 G C 0.081 174.903 174.900 -0.129 0.000 1.063 361 G CA -0.790 44.284 45.100 -0.043 0.000 0.768 361 G HN 0.406 nan 8.290 nan 0.000 0.490 362 L N -0.043 121.061 121.223 -0.199 0.000 2.559 362 L HA 0.179 4.524 4.340 0.008 0.000 0.282 362 L C 1.044 177.807 176.870 -0.178 0.000 1.232 362 L CA 0.121 54.792 54.840 -0.282 0.000 0.885 362 L CB 0.649 42.353 42.059 -0.592 0.000 1.131 362 L HN 0.080 nan 8.230 nan 0.000 0.498 363 V N 4.953 124.719 119.914 -0.246 0.000 2.407 363 V HA 0.323 4.448 4.120 0.008 0.000 0.278 363 V C 0.153 176.115 176.094 -0.220 0.000 1.037 363 V CA -0.496 61.621 62.300 -0.305 0.000 0.900 363 V CB 1.708 33.201 31.823 -0.550 0.000 0.983 363 V HN 0.411 nan 8.190 nan 0.000 0.459 364 V N 5.348 125.132 119.914 -0.217 0.000 2.555 364 V HA 0.446 4.571 4.120 0.008 0.000 0.302 364 V C -1.115 174.776 176.094 -0.339 0.000 1.038 364 V CA -0.737 61.498 62.300 -0.108 0.000 0.887 364 V CB 1.815 33.682 31.823 0.072 0.000 0.991 364 V HN 0.765 nan 8.190 nan 0.000 0.434 365 Y N 5.028 125.384 120.300 0.093 0.000 2.854 365 Y HA 0.352 4.907 4.550 0.008 0.000 0.330 365 Y C -1.833 174.110 175.900 0.073 0.000 1.037 365 Y CA -2.288 55.862 58.100 0.085 0.000 1.263 365 Y CB 1.110 39.619 38.460 0.083 0.000 1.120 365 Y HN 0.509 nan 8.280 nan 0.000 0.532 366 P HA -0.173 nan 4.420 nan 0.000 0.218 366 P C 1.337 178.699 177.300 0.104 0.000 1.148 366 P CA 1.358 64.516 63.100 0.098 0.000 0.822 366 P CB 0.481 32.216 31.700 0.058 0.000 0.784 367 K N -0.644 119.833 120.400 0.127 0.000 2.217 367 K HA 0.008 4.333 4.320 0.008 0.000 0.202 367 K C 1.942 178.600 176.600 0.097 0.000 1.051 367 K CA 0.816 57.163 56.287 0.100 0.000 0.952 367 K CB -1.043 31.517 32.500 0.100 0.000 0.736 367 K HN 0.127 nan 8.250 nan 0.000 0.453 368 V N 1.647 121.639 119.914 0.131 0.000 2.379 368 V HA -0.176 3.949 4.120 0.008 0.000 0.245 368 V C 2.330 178.482 176.094 0.098 0.000 1.044 368 V CA 1.253 63.617 62.300 0.105 0.000 1.036 368 V CB -0.366 31.525 31.823 0.114 0.000 0.664 368 V HN 0.152 nan 8.190 nan 0.000 0.453 369 I N -0.001 120.636 120.570 0.113 0.000 2.179 369 I HA -0.265 3.910 4.170 0.008 0.000 0.242 369 I C 2.591 178.737 176.117 0.048 0.000 1.088 369 I CA 1.750 63.102 61.300 0.087 0.000 1.357 369 I CB -0.397 37.655 38.000 0.087 0.000 1.051 369 I HN 0.381 nan 8.210 nan 0.000 0.409 370 E N 0.404 120.630 120.200 0.044 0.000 2.058 370 E HA -0.293 4.062 4.350 0.008 0.000 0.194 370 E C 2.292 178.899 176.600 0.011 0.000 0.997 370 E CA 1.219 57.631 56.400 0.020 0.000 0.801 370 E CB -0.231 29.483 29.700 0.024 0.000 0.746 370 E HN 0.352 nan 8.360 nan 0.000 0.450 371 R N 1.216 121.731 120.500 0.025 0.000 2.083 371 R HA -0.208 4.137 4.340 0.008 0.000 0.237 371 R C 2.401 178.708 176.300 0.012 0.000 1.137 371 R CA 1.856 57.967 56.100 0.018 0.000 0.951 371 R CB -0.146 30.172 30.300 0.030 0.000 0.851 371 R HN 0.011 nan 8.270 nan 0.000 0.434 372 R N 0.379 120.894 120.500 0.025 0.000 2.075 372 R HA -0.071 4.274 4.340 0.008 0.000 0.232 372 R C 2.332 178.627 176.300 -0.008 0.000 1.126 372 R CA 1.617 57.733 56.100 0.026 0.000 0.963 372 R CB -0.277 30.058 30.300 0.059 0.000 0.858 372 R HN 0.297 nan 8.270 nan 0.000 0.435 373 I N 0.583 121.136 120.570 -0.029 0.000 2.163 373 I HA -0.310 3.865 4.170 0.008 0.000 0.243 373 I C 2.448 178.513 176.117 -0.086 0.000 1.085 373 I CA 1.499 62.755 61.300 -0.073 0.000 1.347 373 I CB -0.266 37.689 38.000 -0.075 0.000 1.044 373 I HN 0.231 nan 8.210 nan 0.000 0.408 374 R N 0.185 120.648 120.500 -0.063 0.000 2.120 374 R HA -0.172 4.173 4.340 0.008 0.000 0.234 374 R C 2.241 178.492 176.300 -0.081 0.000 1.123 374 R CA 1.001 57.055 56.100 -0.076 0.000 0.975 374 R CB -0.212 30.058 30.300 -0.050 0.000 0.866 374 R HN 0.430 nan 8.270 nan 0.000 0.446 375 Q N -0.006 119.769 119.800 -0.042 0.000 2.245 375 Q HA -0.073 4.272 4.340 0.008 0.000 0.201 375 Q C 1.470 177.486 176.000 0.027 0.000 0.955 375 Q CA 1.129 56.925 55.803 -0.011 0.000 0.870 375 Q CB 0.338 29.091 28.738 0.026 0.000 0.945 375 Q HN 0.365 nan 8.270 nan 0.000 0.461 376 E N -0.280 119.926 120.200 0.010 0.000 2.330 376 E HA 0.004 4.359 4.350 0.008 0.000 0.200 376 E C 1.907 178.503 176.600 -0.007 0.000 0.922 376 E CA -0.101 56.353 56.400 0.090 0.000 0.935 376 E CB -0.046 29.675 29.700 0.035 0.000 0.917 376 E HN 0.112 nan 8.360 nan 0.000 0.491 377 L N 2.259 123.390 121.223 -0.154 0.000 2.079 377 L HA -0.074 4.271 4.340 0.008 0.000 0.210 377 L C -1.037 175.643 176.870 -0.316 0.000 1.081 377 L CA 1.955 56.619 54.840 -0.293 0.000 0.752 377 L CB -1.218 40.604 42.059 -0.395 0.000 0.896 377 L HN -0.007 nan 8.230 nan 0.000 0.433 378 P HA -0.150 nan 4.420 nan 0.000 0.218 378 P C 1.410 178.500 177.300 -0.349 0.000 1.148 378 P CA 1.444 64.314 63.100 -0.383 0.000 0.822 378 P CB -0.155 31.252 31.700 -0.489 0.000 0.784 379 F N -1.522 118.363 119.950 -0.109 0.000 2.293 379 F HA -0.009 4.523 4.527 0.008 0.000 0.300 379 F C 2.137 177.897 175.800 -0.067 0.000 1.086 379 F CA 1.179 59.132 58.000 -0.078 0.000 1.375 379 F CB -1.044 37.915 39.000 -0.068 0.000 1.045 379 F HN -0.117 nan 8.300 nan 0.000 0.516 380 M N -1.067 118.557 119.600 0.039 0.000 2.428 380 M HA 0.222 4.707 4.480 0.008 0.000 0.239 380 M C 1.691 178.006 176.300 0.026 0.000 1.121 380 M CA 0.301 55.609 55.300 0.014 0.000 1.019 380 M CB 0.056 32.627 32.600 -0.048 0.000 1.485 380 M HN 0.087 nan 8.290 nan 0.000 0.484 381 A N 0.192 122.996 122.820 -0.027 0.000 2.267 381 A HA 0.048 4.373 4.320 0.008 0.000 0.213 381 A C 2.067 179.720 177.584 0.115 0.000 1.192 381 A CA 0.826 52.925 52.037 0.103 0.000 0.851 381 A CB -0.639 18.351 19.000 -0.016 0.000 0.881 381 A HN 0.482 nan 8.150 nan 0.000 0.494 382 T N -1.835 112.759 114.554 0.067 0.000 2.867 382 T HA -0.165 4.190 4.350 0.008 0.000 0.268 382 T C 1.631 176.395 174.700 0.107 0.000 1.057 382 T CA 1.600 63.735 62.100 0.058 0.000 1.136 382 T CB -0.194 68.696 68.868 0.037 0.000 0.874 382 T HN 0.374 nan 8.240 nan 0.000 0.466 383 E N 2.272 122.548 120.200 0.127 0.000 2.077 383 E HA -0.144 4.211 4.350 0.008 0.000 0.193 383 E C 2.008 178.675 176.600 0.111 0.000 0.989 383 E CA 1.487 57.964 56.400 0.128 0.000 0.800 383 E CB -0.682 29.088 29.700 0.117 0.000 0.746 383 E HN 0.490 nan 8.360 nan 0.000 0.452 384 N N 0.116 118.884 118.700 0.114 0.000 2.223 384 N HA -0.101 4.644 4.740 0.008 0.000 0.185 384 N C 1.524 177.087 175.510 0.089 0.000 1.016 384 N CA 1.074 54.172 53.050 0.081 0.000 0.863 384 N CB -0.138 38.391 38.487 0.070 0.000 0.983 384 N HN 0.256 nan 8.380 nan 0.000 0.429 385 I N 0.916 121.548 120.570 0.103 0.000 2.233 385 I HA -0.130 4.046 4.170 0.008 0.000 0.243 385 I C 2.113 178.319 176.117 0.150 0.000 1.093 385 I CA 0.687 62.049 61.300 0.103 0.000 1.380 385 I CB -0.961 37.070 38.000 0.051 0.000 1.067 385 I HN 0.068 nan 8.210 nan 0.000 0.413 386 I N 0.455 121.123 120.570 0.164 0.000 2.151 386 I HA -0.369 3.806 4.170 0.008 0.000 0.243 386 I C 2.694 178.888 176.117 0.128 0.000 1.080 386 I CA 1.700 63.108 61.300 0.180 0.000 1.339 386 I CB -0.270 37.840 38.000 0.185 0.000 1.039 386 I HN 0.182 nan 8.210 nan 0.000 0.409 387 M N -0.045 119.613 119.600 0.097 0.000 2.117 387 M HA -0.179 4.306 4.480 0.008 0.000 0.262 387 M C 2.468 178.803 176.300 0.059 0.000 1.065 387 M CA 2.014 57.354 55.300 0.066 0.000 1.114 387 M CB -0.434 32.194 32.600 0.047 0.000 1.361 387 M HN 0.319 nan 8.290 nan 0.000 0.408 388 A N -0.100 122.761 122.820 0.068 0.000 1.929 388 A HA -0.108 4.217 4.320 0.008 0.000 0.216 388 A C 2.177 179.790 177.584 0.047 0.000 1.176 388 A CA 1.150 53.221 52.037 0.057 0.000 0.628 388 A CB -0.433 18.609 19.000 0.069 0.000 0.816 388 A HN 0.352 nan 8.150 nan 0.000 0.444 389 M N -0.355 119.289 119.600 0.072 0.000 2.086 389 M HA -0.119 4.366 4.480 0.008 0.000 0.261 389 M C 2.220 178.527 176.300 0.012 0.000 1.067 389 M CA 1.421 56.742 55.300 0.036 0.000 1.116 389 M CB -1.094 31.556 32.600 0.084 0.000 1.348 389 M HN 0.264 nan 8.290 nan 0.000 0.407 390 V N 0.306 120.244 119.914 0.040 0.000 2.358 390 V HA -0.264 3.861 4.120 0.008 0.000 0.246 390 V C 2.383 178.485 176.094 0.013 0.000 1.047 390 V CA 1.854 64.171 62.300 0.028 0.000 1.035 390 V CB -0.869 30.980 31.823 0.043 0.000 0.658 390 V HN 0.490 nan 8.190 nan 0.000 0.452 391 K N 1.156 121.565 120.400 0.015 0.000 2.113 391 K HA -0.168 4.157 4.320 0.008 0.000 0.208 391 K C 1.705 178.301 176.600 -0.006 0.000 1.047 391 K CA 1.764 58.054 56.287 0.006 0.000 0.928 391 K CB -0.321 32.185 32.500 0.010 0.000 0.716 391 K HN 0.452 nan 8.250 nan 0.000 0.446 392 A N 0.094 122.906 122.820 -0.013 0.000 2.276 392 A HA 0.264 4.589 4.320 0.008 0.000 0.212 392 A C 1.043 178.603 177.584 -0.040 0.000 1.230 392 A CA 0.499 52.517 52.037 -0.032 0.000 0.844 392 A CB -0.572 18.399 19.000 -0.047 0.000 0.860 392 A HN 0.583 nan 8.150 nan 0.000 0.486 393 G N -1.543 107.241 108.800 -0.026 0.000 2.160 393 G HA2 -0.020 3.945 3.960 0.008 0.000 0.244 393 G HA3 -0.020 3.945 3.960 0.008 0.000 0.244 393 G C 0.607 175.487 174.900 -0.032 0.000 1.022 393 G CA 0.312 45.397 45.100 -0.025 0.000 0.741 393 G HN 1.319 nan 8.290 nan 0.000 0.508 394 G N -0.789 107.991 108.800 -0.033 0.000 2.522 394 G HA2 0.614 4.579 3.960 0.008 0.000 0.304 394 G HA3 0.614 4.579 3.960 0.008 0.000 0.304 394 G C 0.293 175.204 174.900 0.019 0.000 1.210 394 G CA 0.575 45.654 45.100 -0.034 0.000 0.960 394 G HN 1.223 nan 8.290 nan 0.000 0.497 395 S N -1.118 114.616 115.700 0.056 0.000 2.430 395 S HA 0.152 4.627 4.470 0.008 0.000 0.289 395 S C 1.556 176.218 174.600 0.103 0.000 1.143 395 S CA -0.466 57.778 58.200 0.073 0.000 1.067 395 S CB 0.901 64.148 63.200 0.079 0.000 0.964 395 S HN 0.666 nan 8.310 nan 0.000 0.485 396 R N 3.286 123.835 120.500 0.081 0.000 2.083 396 R HA -0.174 4.171 4.340 0.008 0.000 0.237 396 R C 2.125 178.497 176.300 0.119 0.000 1.137 396 R CA 2.215 58.374 56.100 0.099 0.000 0.951 396 R CB -0.463 29.875 30.300 0.063 0.000 0.851 396 R HN 0.728 nan 8.270 nan 0.000 0.434 397 Q N 1.010 120.858 119.800 0.080 0.000 2.014 397 Q HA -0.198 4.147 4.340 0.008 0.000 0.207 397 Q C 1.374 177.434 176.000 0.099 0.000 0.993 397 Q CA 2.578 58.426 55.803 0.076 0.000 0.850 397 Q CB -0.445 28.316 28.738 0.039 0.000 0.916 397 Q HN 0.422 nan 8.270 nan 0.000 0.417 398 D N -0.684 119.759 120.400 0.072 0.000 2.104 398 D HA -0.168 4.477 4.640 0.008 0.000 0.194 398 D C 2.028 178.315 176.300 -0.023 0.000 0.994 398 D CA 1.394 55.400 54.000 0.009 0.000 0.830 398 D CB -0.919 39.896 40.800 0.026 0.000 0.959 398 D HN 0.398 nan 8.370 nan 0.000 0.452 399 C N 0.279 119.661 119.300 0.136 0.000 2.429 399 C HA -0.177 4.288 4.460 0.008 0.000 0.277 399 C C 2.639 177.751 174.990 0.202 0.000 1.262 399 C CA 1.280 60.434 59.018 0.226 0.000 1.733 399 C CB -1.168 26.770 27.740 0.330 0.000 2.010 399 C HN 0.450 nan 8.230 nan 0.000 0.483 400 H N 0.625 119.760 119.070 0.107 0.000 2.290 400 H HA -0.117 4.444 4.556 0.008 0.000 0.298 400 H C 2.157 177.523 175.328 0.064 0.000 1.087 400 H CA 2.465 58.568 56.048 0.092 0.000 1.291 400 H CB -0.308 29.494 29.762 0.066 0.000 1.369 400 H HN 0.600 nan 8.280 nan 0.000 0.492 401 E N 0.315 120.567 120.200 0.086 0.000 2.049 401 E HA -0.203 4.152 4.350 0.008 0.000 0.198 401 E C 2.272 178.838 176.600 -0.057 0.000 1.007 401 E CA 1.010 57.413 56.400 0.006 0.000 0.809 401 E CB 0.007 29.720 29.700 0.021 0.000 0.749 401 E HN 0.376 nan 8.360 nan 0.000 0.450 402 K N 0.761 121.112 120.400 -0.081 0.000 2.026 402 K HA -0.127 4.198 4.320 0.008 0.000 0.208 402 K C 2.225 178.881 176.600 0.095 0.000 1.048 402 K CA 0.799 57.044 56.287 -0.072 0.000 0.929 402 K CB -0.380 31.922 32.500 -0.331 0.000 0.713 402 K HN 0.160 nan 8.250 nan 0.000 0.439 403 I N 0.742 121.417 120.570 0.175 0.000 2.394 403 I HA -0.268 3.907 4.170 0.008 0.000 0.251 403 I C 2.521 178.631 176.117 -0.010 0.000 1.136 403 I CA 0.888 62.270 61.300 0.136 0.000 1.425 403 I CB -0.002 38.086 38.000 0.148 0.000 1.079 403 I HN 0.062 nan 8.210 nan 0.000 0.425 404 R N 0.359 120.797 120.500 -0.105 0.000 2.083 404 R HA -0.191 4.154 4.340 0.008 0.000 0.237 404 R C 2.272 178.551 176.300 -0.035 0.000 1.137 404 R CA 2.218 58.244 56.100 -0.123 0.000 0.951 404 R CB -0.922 29.248 30.300 -0.217 0.000 0.851 404 R HN 0.401 nan 8.270 nan 0.000 0.434 405 V N 0.206 120.109 119.914 -0.018 0.000 2.358 405 V HA -0.151 3.974 4.120 0.008 0.000 0.246 405 V C 1.963 178.070 176.094 0.022 0.000 1.047 405 V CA 1.897 64.199 62.300 0.004 0.000 1.035 405 V CB -0.345 31.478 31.823 0.001 0.000 0.658 405 V HN 0.410 nan 8.190 nan 0.000 0.452 406 L N 0.516 121.759 121.223 0.033 0.000 2.042 406 L HA -0.161 4.184 4.340 0.008 0.000 0.210 406 L C 2.903 179.791 176.870 0.029 0.000 1.076 406 L CA 2.146 57.002 54.840 0.027 0.000 0.749 406 L CB -0.945 41.121 42.059 0.012 0.000 0.893 406 L HN 0.519 nan 8.230 nan 0.000 0.432 407 S N -0.852 114.875 115.700 0.044 0.000 2.368 407 S HA -0.169 4.306 4.470 0.008 0.000 0.224 407 S C 2.003 176.712 174.600 0.182 0.000 1.029 407 S CA 0.989 59.274 58.200 0.141 0.000 0.988 407 S CB -0.018 63.271 63.200 0.148 0.000 0.838 407 S HN 0.411 nan 8.310 nan 0.000 0.462 408 Q N 0.757 120.606 119.800 0.082 0.000 2.084 408 Q HA -0.151 4.194 4.340 0.008 0.000 0.202 408 Q C 2.279 178.309 176.000 0.051 0.000 0.978 408 Q CA 1.419 57.249 55.803 0.045 0.000 0.844 408 Q CB -0.582 28.165 28.738 0.016 0.000 0.898 408 Q HN 0.705 nan 8.270 nan 0.000 0.426 409 Q N 0.422 120.253 119.800 0.052 0.000 2.079 409 Q HA -0.067 4.279 4.340 0.008 0.000 0.200 409 Q C 2.186 178.223 176.000 0.062 0.000 0.974 409 Q CA 1.343 57.172 55.803 0.043 0.000 0.840 409 Q CB -0.238 28.518 28.738 0.031 0.000 0.898 409 Q HN 0.416 nan 8.270 nan 0.000 0.430 410 A N 1.243 124.119 122.820 0.094 0.000 1.877 410 A HA -0.165 4.160 4.320 0.008 0.000 0.216 410 A C 2.321 180.034 177.584 0.214 0.000 1.186 410 A CA 1.694 53.806 52.037 0.126 0.000 0.620 410 A CB -0.904 18.146 19.000 0.083 0.000 0.822 410 A HN 0.405 nan 8.150 nan 0.000 0.443 411 A N -0.782 122.189 122.820 0.251 0.000 1.933 411 A HA -0.122 4.203 4.320 0.008 0.000 0.218 411 A C 2.497 180.094 177.584 0.022 0.000 1.175 411 A CA 2.271 54.354 52.037 0.077 0.000 0.628 411 A CB -0.912 18.017 19.000 -0.119 0.000 0.814 411 A HN 0.637 nan 8.150 nan 0.000 0.444 412 S N -0.696 115.020 115.700 0.026 0.000 2.383 412 S HA -0.100 4.375 4.470 0.008 0.000 0.227 412 S C 1.878 176.488 174.600 0.017 0.000 1.026 412 S CA 1.427 59.632 58.200 0.010 0.000 0.981 412 S CB -0.487 62.718 63.200 0.008 0.000 0.818 412 S HN 0.285 nan 8.310 nan 0.000 0.472 413 V N 1.570 121.504 119.914 0.033 0.000 2.332 413 V HA -0.133 3.992 4.120 0.008 0.000 0.248 413 V C 2.491 178.601 176.094 0.027 0.000 1.055 413 V CA 1.809 64.125 62.300 0.027 0.000 1.038 413 V CB -0.709 31.132 31.823 0.030 0.000 0.651 413 V HN 0.432 nan 8.190 nan 0.000 0.450 414 V N -0.453 119.487 119.914 0.043 0.000 2.295 414 V HA -0.261 3.864 4.120 0.008 0.000 0.246 414 V C 2.373 178.473 176.094 0.010 0.000 1.049 414 V CA 2.202 64.524 62.300 0.038 0.000 1.024 414 V CB -0.567 31.295 31.823 0.066 0.000 0.648 414 V HN 0.516 nan 8.190 nan 0.000 0.447 415 K N -0.915 119.482 120.400 -0.004 0.000 2.128 415 K HA -0.030 4.295 4.320 0.008 0.000 0.202 415 K C 2.269 178.862 176.600 -0.011 0.000 1.050 415 K CA 0.675 56.952 56.287 -0.016 0.000 0.966 415 K CB -0.082 32.398 32.500 -0.033 0.000 0.759 415 K HN 0.339 nan 8.250 nan 0.000 0.454 416 Q N 0.547 120.343 119.800 -0.007 0.000 2.269 416 Q HA -0.065 4.280 4.340 0.008 0.000 0.201 416 Q C 0.924 176.923 176.000 -0.002 0.000 0.946 416 Q CA 1.215 57.015 55.803 -0.005 0.000 0.877 416 Q CB 0.420 29.156 28.738 -0.004 0.000 0.963 416 Q HN 0.422 nan 8.270 nan 0.000 0.472 417 E N -0.792 119.409 120.200 0.002 0.000 2.511 417 E HA 0.206 4.561 4.350 0.008 0.000 0.209 417 E C 0.502 177.103 176.600 0.003 0.000 0.986 417 E CA 0.241 56.642 56.400 0.003 0.000 0.974 417 E CB 0.730 30.433 29.700 0.005 0.000 1.030 417 E HN 0.339 nan 8.360 nan 0.000 0.490 418 G N 1.969 110.770 108.800 0.003 0.000 2.321 418 G HA2 -0.282 3.683 3.960 0.008 0.000 0.287 418 G HA3 -0.282 3.683 3.960 0.008 0.000 0.287 418 G C 0.438 175.342 174.900 0.007 0.000 1.018 418 G CA 0.209 45.311 45.100 0.004 0.000 0.855 418 G HN 0.408 nan 8.290 nan 0.000 0.507 419 G N -1.124 107.682 108.800 0.010 0.000 2.522 419 G HA2 0.542 4.507 3.960 0.008 0.000 0.304 419 G HA3 0.542 4.507 3.960 0.008 0.000 0.304 419 G C -0.190 174.719 174.900 0.016 0.000 1.210 419 G CA -0.346 44.760 45.100 0.010 0.000 0.960 419 G HN 0.195 nan 8.290 nan 0.000 0.497 420 D N -0.329 120.077 120.400 0.010 0.000 2.368 420 D HA 0.047 4.692 4.640 0.008 0.000 0.240 420 D C 0.621 176.927 176.300 0.010 0.000 1.169 420 D CA -0.084 53.922 54.000 0.009 0.000 0.906 420 D CB 0.629 41.427 40.800 -0.004 0.000 1.187 420 D HN 0.294 nan 8.370 nan 0.000 0.435 421 N N 1.201 119.907 118.700 0.010 0.000 2.468 421 N HA -0.051 4.694 4.740 0.008 0.000 0.265 421 N C -0.285 175.184 175.510 -0.067 0.000 1.199 421 N CA -0.136 52.908 53.050 -0.010 0.000 0.928 421 N CB 0.486 38.944 38.487 -0.048 0.000 1.059 421 N HN 0.260 nan 8.380 nan 0.000 0.467 422 D N 2.918 123.279 120.400 -0.065 0.000 2.538 422 D HA -0.019 4.626 4.640 0.008 0.000 0.231 422 D C 1.417 177.651 176.300 -0.111 0.000 1.229 422 D CA -0.413 53.542 54.000 -0.075 0.000 0.828 422 D CB -0.273 40.503 40.800 -0.040 0.000 1.035 422 D HN 0.357 nan 8.370 nan 0.000 0.495 423 L N 0.454 121.567 121.223 -0.183 0.000 2.042 423 L HA -0.109 4.236 4.340 0.008 0.000 0.210 423 L C 1.688 178.440 176.870 -0.196 0.000 1.076 423 L CA 1.618 56.328 54.840 -0.216 0.000 0.749 423 L CB -0.390 41.438 42.059 -0.384 0.000 0.893 423 L HN 0.039 nan 8.230 nan 0.000 0.432 424 I N -0.303 120.151 120.570 -0.194 0.000 2.252 424 I HA -0.236 3.939 4.170 0.008 0.000 0.245 424 I C 2.510 178.547 176.117 -0.133 0.000 1.102 424 I CA 1.314 62.515 61.300 -0.165 0.000 1.385 424 I CB -1.341 36.572 38.000 -0.144 0.000 1.064 424 I HN 0.499 nan 8.210 nan 0.000 0.414 425 E N 1.423 121.557 120.200 -0.111 0.000 2.070 425 E HA -0.263 4.092 4.350 0.008 0.000 0.197 425 E C 2.369 178.921 176.600 -0.080 0.000 1.004 425 E CA 1.528 57.874 56.400 -0.089 0.000 0.805 425 E CB 0.005 29.664 29.700 -0.067 0.000 0.744 425 E HN 0.394 nan 8.360 nan 0.000 0.451 426 R N -0.030 120.426 120.500 -0.073 0.000 2.091 426 R HA -0.139 4.206 4.340 0.008 0.000 0.238 426 R C 2.529 178.811 176.300 -0.030 0.000 1.136 426 R CA 1.656 57.731 56.100 -0.041 0.000 0.959 426 R CB -0.316 29.961 30.300 -0.037 0.000 0.856 426 R HN 0.331 nan 8.270 nan 0.000 0.437 427 I N 0.552 121.056 120.570 -0.110 0.000 2.353 427 I HA -0.260 3.915 4.170 0.008 0.000 0.248 427 I C 2.363 178.485 176.117 0.007 0.000 1.119 427 I CA 1.257 62.464 61.300 -0.154 0.000 1.417 427 I CB -0.199 37.570 38.000 -0.386 0.000 1.078 427 I HN 0.208 nan 8.210 nan 0.000 0.421 428 Q N 0.141 119.850 119.800 -0.151 0.000 2.096 428 Q HA -0.183 4.162 4.340 0.008 0.000 0.204 428 Q C 2.080 177.853 176.000 -0.378 0.000 0.982 428 Q CA 2.023 57.572 55.803 -0.422 0.000 0.850 428 Q CB -0.149 28.427 28.738 -0.270 0.000 0.901 428 Q HN 0.586 nan 8.270 nan 0.000 0.422 429 V N -1.831 118.018 119.914 -0.109 0.000 3.646 429 V HA 0.102 4.227 4.120 0.008 0.000 0.277 429 V C 0.065 176.218 176.094 0.099 0.000 1.274 429 V CA 0.061 62.351 62.300 -0.017 0.000 1.164 429 V CB 0.033 31.851 31.823 -0.008 0.000 0.926 429 V HN 0.050 nan 8.190 nan 0.000 0.442 430 D N 0.780 121.309 120.400 0.215 0.000 2.329 430 D HA 0.585 5.230 4.640 0.008 0.000 0.232 430 D C 1.118 177.665 176.300 0.413 0.000 1.088 430 D CA 0.443 54.639 54.000 0.327 0.000 0.835 430 D CB 2.077 43.158 40.800 0.469 0.000 1.078 430 D HN 0.205 nan 8.370 nan 0.000 0.495 431 A N 4.198 127.174 122.820 0.260 0.000 1.972 431 A HA -0.234 4.091 4.320 0.008 0.000 0.219 431 A C 1.861 179.496 177.584 0.086 0.000 1.169 431 A CA 1.008 53.159 52.037 0.191 0.000 0.635 431 A CB -0.826 18.240 19.000 0.110 0.000 0.810 431 A HN 0.774 nan 8.150 nan 0.000 0.446 432 Y N -0.174 120.091 120.300 -0.058 0.000 2.139 432 Y HA -0.271 4.284 4.550 0.008 0.000 0.282 432 Y C 1.234 176.908 175.900 -0.377 0.000 1.179 432 Y CA 2.034 59.968 58.100 -0.275 0.000 1.161 432 Y CB -0.431 37.748 38.460 -0.468 0.000 0.970 432 Y HN 0.292 nan 8.280 nan 0.000 0.511 433 F N -0.549 119.370 119.950 -0.052 0.000 2.693 433 F HA 0.115 4.647 4.527 0.008 0.000 0.303 433 F C 2.100 177.443 175.800 -0.761 0.000 1.143 433 F CA 0.409 58.270 58.000 -0.232 0.000 1.389 433 F CB -0.432 38.629 39.000 0.102 0.000 1.060 433 F HN -0.091 nan 8.300 nan 0.000 0.535 434 S N 1.060 116.390 115.700 -0.616 0.000 2.383 434 S HA -0.131 4.344 4.470 0.008 0.000 0.229 434 S C -0.442 173.911 174.600 -0.412 0.000 1.030 434 S CA 1.279 59.057 58.200 -0.703 0.000 1.002 434 S CB -0.902 62.157 63.200 -0.235 0.000 0.829 434 S HN 0.270 nan 8.310 nan 0.000 0.467 435 P HA 0.068 nan 4.420 nan 0.000 0.228 435 P C 0.767 178.005 177.300 -0.105 0.000 1.151 435 P CA 0.724 63.725 63.100 -0.166 0.000 0.770 435 P CB 0.078 31.681 31.700 -0.162 0.000 0.786 436 I N -2.910 117.592 120.570 -0.114 0.000 4.187 436 I HA 0.055 4.230 4.170 0.008 0.000 0.326 436 I C 1.933 178.102 176.117 0.086 0.000 1.302 436 I CA 0.200 61.506 61.300 0.011 0.000 1.196 436 I CB -0.512 37.541 38.000 0.088 0.000 1.095 436 I HN -0.043 nan 8.210 nan 0.000 0.411 437 H N -0.483 118.622 119.070 0.058 0.000 2.390 437 H HA -0.172 4.389 4.556 0.008 0.000 0.298 437 H C 2.346 177.691 175.328 0.029 0.000 1.106 437 H CA 1.512 57.585 56.048 0.043 0.000 1.297 437 H CB 0.039 29.828 29.762 0.044 0.000 1.375 437 H HN 0.367 nan 8.280 nan 0.000 0.509 438 S N 0.517 116.299 115.700 0.137 0.000 2.453 438 S HA -0.134 4.341 4.470 0.008 0.000 0.231 438 S C 1.796 176.437 174.600 0.068 0.000 1.005 438 S CA 0.785 59.033 58.200 0.080 0.000 0.949 438 S CB 0.058 63.286 63.200 0.046 0.000 0.774 438 S HN 0.478 nan 8.310 nan 0.000 0.510 439 Q N 0.370 120.216 119.800 0.077 0.000 2.424 439 Q HA 0.312 4.657 4.340 0.008 0.000 0.204 439 Q C 1.888 177.962 176.000 0.123 0.000 0.933 439 Q CA 0.196 56.056 55.803 0.094 0.000 0.929 439 Q CB -0.295 28.498 28.738 0.090 0.000 1.037 439 Q HN 0.509 nan 8.270 nan 0.000 0.511 440 L N 0.859 122.142 121.223 0.100 0.000 2.043 440 L HA -0.280 4.065 4.340 0.008 0.000 0.212 440 L C 1.669 178.578 176.870 0.066 0.000 1.075 440 L CA 1.187 56.071 54.840 0.075 0.000 0.752 440 L CB -0.288 41.802 42.059 0.051 0.000 0.891 440 L HN 0.250 nan 8.230 nan 0.000 0.432 441 D N -1.356 119.088 120.400 0.073 0.000 2.097 441 D HA -0.229 4.416 4.640 0.008 0.000 0.195 441 D C 1.982 178.338 176.300 0.094 0.000 0.989 441 D CA 1.423 55.462 54.000 0.065 0.000 0.827 441 D CB -0.165 40.671 40.800 0.060 0.000 0.966 441 D HN 0.396 nan 8.370 nan 0.000 0.456 442 H N 0.429 119.517 119.070 0.030 0.000 2.352 442 H HA -0.002 4.559 4.556 0.008 0.000 0.299 442 H C 2.122 177.480 175.328 0.049 0.000 1.097 442 H CA 1.251 57.317 56.048 0.031 0.000 1.311 442 H CB -0.361 29.411 29.762 0.017 0.000 1.377 442 H HN 0.050 nan 8.280 nan 0.000 0.504 443 L N -0.463 120.795 121.223 0.059 0.000 2.265 443 L HA -0.107 4.238 4.340 0.008 0.000 0.215 443 L C 1.213 178.161 176.870 0.129 0.000 1.117 443 L CA 0.537 55.401 54.840 0.040 0.000 0.782 443 L CB -0.017 42.097 42.059 0.092 0.000 0.914 443 L HN 0.258 nan 8.230 nan 0.000 0.441 444 L N -0.863 120.418 121.223 0.096 0.000 2.872 444 L HA 0.144 4.489 4.340 0.008 0.000 0.245 444 L C 0.290 177.219 176.870 0.099 0.000 1.211 444 L CA 0.080 54.982 54.840 0.103 0.000 1.013 444 L CB -0.045 42.007 42.059 -0.012 0.000 1.326 444 L HN -0.024 nan 8.230 nan 0.000 0.525 445 D N 0.411 120.872 120.400 0.101 0.000 2.346 445 D HA 0.060 4.705 4.640 0.008 0.000 0.260 445 D C -1.559 174.841 176.300 0.167 0.000 1.252 445 D CA -1.824 52.211 54.000 0.058 0.000 0.895 445 D CB 1.603 42.373 40.800 -0.050 0.000 1.097 445 D HN -0.018 nan 8.370 nan 0.000 0.489 446 P HA -0.096 nan 4.420 nan 0.000 0.216 446 P C 1.300 178.695 177.300 0.159 0.000 1.150 446 P CA 0.795 63.971 63.100 0.126 0.000 0.837 446 P CB 0.286 31.996 31.700 0.017 0.000 0.786 447 S N -0.389 115.356 115.700 0.075 0.000 2.440 447 S HA -0.126 4.349 4.470 0.008 0.000 0.238 447 S C 1.867 176.473 174.600 0.011 0.000 1.010 447 S CA 1.586 59.807 58.200 0.035 0.000 0.972 447 S CB -0.960 62.245 63.200 0.008 0.000 0.774 447 S HN 0.341 nan 8.310 nan 0.000 0.501 448 S N -0.042 115.650 115.700 -0.012 0.000 2.561 448 S HA 0.149 4.624 4.470 0.008 0.000 0.225 448 S C 0.983 175.397 174.600 -0.310 0.000 0.977 448 S CA 0.166 58.257 58.200 -0.182 0.000 0.926 448 S CB -0.456 62.545 63.200 -0.333 0.000 0.769 448 S HN 0.475 nan 8.310 nan 0.000 0.533 449 F N 2.204 122.116 119.950 -0.063 0.000 2.678 449 F HA 0.222 4.754 4.527 0.008 0.000 0.305 449 F C 2.073 177.844 175.800 -0.048 0.000 1.090 449 F CA 0.235 58.204 58.000 -0.052 0.000 1.272 449 F CB 0.222 39.190 39.000 -0.053 0.000 1.060 449 F HN 0.303 nan 8.300 nan 0.000 0.576 450 T N -2.431 112.175 114.554 0.087 0.000 3.219 450 T HA 0.448 4.803 4.350 0.008 0.000 0.249 450 T C 1.576 176.277 174.700 0.002 0.000 1.099 450 T CA 0.339 62.461 62.100 0.036 0.000 0.988 450 T CB -0.576 68.299 68.868 0.012 0.000 0.999 450 T HN 0.377 nan 8.240 nan 0.000 0.550 451 G N 2.892 111.687 108.800 -0.009 0.000 2.634 451 G HA2 -0.373 3.592 3.960 0.008 0.000 0.309 451 G HA3 -0.373 3.592 3.960 0.008 0.000 0.309 451 G C 0.581 175.465 174.900 -0.026 0.000 1.265 451 G CA 0.266 45.352 45.100 -0.023 0.000 0.998 451 G HN 0.559 nan 8.290 nan 0.000 0.551 452 R N 1.195 121.680 120.500 -0.025 0.000 2.426 452 R HA 0.469 4.814 4.340 0.008 0.000 0.263 452 R C 2.533 178.815 176.300 -0.029 0.000 0.961 452 R CA 0.726 56.812 56.100 -0.025 0.000 1.086 452 R CB -0.031 30.256 30.300 -0.022 0.000 1.186 452 R HN 0.595 nan 8.270 nan 0.000 0.537 453 A N 1.527 124.326 122.820 -0.034 0.000 1.892 453 A HA -0.266 4.059 4.320 0.008 0.000 0.218 453 A C 2.266 179.824 177.584 -0.042 0.000 1.188 453 A CA 2.366 54.376 52.037 -0.046 0.000 0.631 453 A CB -0.477 18.492 19.000 -0.052 0.000 0.822 453 A HN 0.435 nan 8.150 nan 0.000 0.447 454 S N -0.790 114.890 115.700 -0.033 0.000 2.383 454 S HA -0.211 4.264 4.470 0.008 0.000 0.227 454 S C 1.971 176.563 174.600 -0.014 0.000 1.026 454 S CA 1.304 59.487 58.200 -0.028 0.000 0.981 454 S CB -0.558 62.627 63.200 -0.026 0.000 0.818 454 S HN 0.669 nan 8.310 nan 0.000 0.472 455 Q N 0.907 120.700 119.800 -0.012 0.000 2.119 455 Q HA -0.113 4.232 4.340 0.008 0.000 0.201 455 Q C 2.531 178.534 176.000 0.005 0.000 0.972 455 Q CA 1.490 57.291 55.803 -0.003 0.000 0.847 455 Q CB -0.259 28.476 28.738 -0.005 0.000 0.903 455 Q HN 0.724 nan 8.270 nan 0.000 0.433 456 Q N -0.199 119.598 119.800 -0.005 0.000 2.084 456 Q HA -0.136 4.209 4.340 0.008 0.000 0.202 456 Q C 2.254 178.275 176.000 0.035 0.000 0.978 456 Q CA 1.402 57.204 55.803 -0.002 0.000 0.844 456 Q CB -0.033 28.680 28.738 -0.041 0.000 0.898 456 Q HN 0.186 nan 8.270 nan 0.000 0.426 457 V N 1.090 121.016 119.914 0.021 0.000 2.282 457 V HA -0.347 3.778 4.120 0.008 0.000 0.249 457 V C 2.340 178.480 176.094 0.076 0.000 1.057 457 V CA 2.310 64.649 62.300 0.066 0.000 1.032 457 V CB -0.699 31.133 31.823 0.015 0.000 0.645 457 V HN 0.448 nan 8.190 nan 0.000 0.447 458 Q N -0.131 119.691 119.800 0.036 0.000 2.050 458 Q HA -0.254 4.091 4.340 0.008 0.000 0.202 458 Q C 2.515 178.523 176.000 0.013 0.000 0.980 458 Q CA 1.967 57.783 55.803 0.023 0.000 0.840 458 Q CB -0.119 28.633 28.738 0.024 0.000 0.898 458 Q HN 0.572 nan 8.270 nan 0.000 0.424 459 R N -0.558 119.963 120.500 0.036 0.000 2.081 459 R HA -0.168 4.177 4.340 0.008 0.000 0.235 459 R C 2.205 178.530 176.300 0.043 0.000 1.131 459 R CA 1.482 57.604 56.100 0.036 0.000 0.960 459 R CB -0.439 29.887 30.300 0.043 0.000 0.856 459 R HN 0.329 nan 8.270 nan 0.000 0.436 460 F N 1.348 121.247 119.950 -0.085 0.000 2.095 460 F HA -0.172 4.360 4.527 0.009 0.000 0.298 460 F C 1.716 177.407 175.800 -0.182 0.000 1.104 460 F CA 1.543 59.480 58.000 -0.106 0.000 1.232 460 F CB -0.391 38.553 39.000 -0.093 0.000 0.987 460 F HN -0.010 nan 8.300 nan 0.000 0.475 461 L N -0.037 120.940 121.223 -0.409 0.000 2.056 461 L HA -0.179 4.166 4.340 0.008 0.000 0.207 461 L C 2.480 178.827 176.870 -0.872 0.000 1.078 461 L CA 1.667 55.995 54.840 -0.853 0.000 0.749 461 L CB -0.826 40.787 42.059 -0.742 0.000 0.901 461 L HN 0.166 nan 8.230 nan 0.000 0.433 462 E N 0.028 120.010 120.200 -0.364 0.000 2.047 462 E HA -0.217 4.138 4.350 0.008 0.000 0.191 462 E C 2.096 178.646 176.600 -0.084 0.000 0.987 462 E CA 1.282 57.633 56.400 -0.083 0.000 0.799 462 E CB -0.008 29.701 29.700 0.016 0.000 0.752 462 E HN 0.531 nan 8.360 nan 0.000 0.449 463 E N 0.066 120.201 120.200 -0.108 0.000 2.122 463 E HA -0.101 4.254 4.350 0.008 0.000 0.190 463 E C 1.726 178.270 176.600 -0.093 0.000 0.977 463 E CA 0.759 57.123 56.400 -0.061 0.000 0.820 463 E CB 0.239 29.930 29.700 -0.016 0.000 0.770 463 E HN 0.272 nan 8.360 nan 0.000 0.462 464 E N -0.365 119.707 120.200 -0.213 0.000 2.357 464 E HA 0.019 4.374 4.350 0.008 0.000 0.202 464 E C 2.082 178.493 176.600 -0.314 0.000 0.855 464 E CA 0.199 56.466 56.400 -0.221 0.000 1.048 464 E CB 0.565 30.175 29.700 -0.150 0.000 1.037 464 E HN -0.039 nan 8.360 nan 0.000 0.499 465 V N 1.079 120.647 119.914 -0.578 0.000 2.302 465 V HA -0.189 3.936 4.120 0.008 0.000 0.243 465 V C 2.025 178.010 176.094 -0.183 0.000 1.036 465 V CA 1.505 63.516 62.300 -0.483 0.000 1.020 465 V CB -0.579 30.806 31.823 -0.730 0.000 0.657 465 V HN 0.185 nan 8.190 nan 0.000 0.453 466 Y N 0.376 120.593 120.300 -0.140 0.000 2.224 466 Y HA -0.058 4.497 4.550 0.008 0.000 0.289 466 Y C 0.187 176.066 175.900 -0.035 0.000 1.146 466 Y CA 0.464 58.524 58.100 -0.066 0.000 1.182 466 Y CB -2.521 35.906 38.460 -0.055 0.000 0.983 466 Y HN 0.380 nan 8.280 nan 0.000 0.524 467 P HA -0.152 nan 4.420 nan 0.000 0.216 467 P C 1.690 179.027 177.300 0.061 0.000 1.150 467 P CA 1.456 64.593 63.100 0.061 0.000 0.837 467 P CB -0.094 31.621 31.700 0.026 0.000 0.786 468 L N -1.579 119.677 121.223 0.055 0.000 2.141 468 L HA -0.103 4.242 4.340 0.008 0.000 0.209 468 L C 2.199 179.175 176.870 0.178 0.000 1.094 468 L CA 1.071 55.965 54.840 0.091 0.000 0.763 468 L CB -0.627 41.465 42.059 0.056 0.000 0.908 468 L HN -0.017 nan 8.230 nan 0.000 0.437 469 L N -0.837 120.486 121.223 0.168 0.000 2.418 469 L HA -0.088 4.257 4.340 0.008 0.000 0.218 469 L C 2.392 179.393 176.870 0.218 0.000 1.125 469 L CA 0.097 55.078 54.840 0.235 0.000 0.835 469 L CB -0.276 41.888 42.059 0.176 0.000 0.953 469 L HN 0.117 nan 8.230 nan 0.000 0.454 470 K N 1.394 121.868 120.400 0.123 0.000 2.103 470 K HA -0.118 4.207 4.320 0.008 0.000 0.207 470 K C -0.623 175.974 176.600 -0.005 0.000 1.048 470 K CA 1.479 57.797 56.287 0.051 0.000 0.930 470 K CB -1.247 31.269 32.500 0.027 0.000 0.716 470 K HN 0.132 nan 8.250 nan 0.000 0.444 471 P HA -0.085 nan 4.420 nan 0.000 0.228 471 P C 0.293 177.345 177.300 -0.413 0.000 1.151 471 P CA 1.076 64.018 63.100 -0.263 0.000 0.770 471 P CB -0.002 31.462 31.700 -0.393 0.000 0.786 472 Y N -0.821 119.483 120.300 0.005 0.000 2.458 472 Y HA 0.061 4.617 4.550 0.009 0.000 0.254 472 Y C 2.171 178.073 175.900 0.004 0.000 1.120 472 Y CA 0.045 58.149 58.100 0.007 0.000 1.282 472 Y CB -0.346 38.122 38.460 0.014 0.000 1.109 472 Y HN -0.147 nan 8.280 nan 0.000 0.526 473 E N 0.721 120.985 120.200 0.106 0.000 2.136 473 E HA -0.274 4.081 4.350 0.008 0.000 0.208 473 E C 1.093 177.724 176.600 0.052 0.000 1.035 473 E CA 1.565 58.004 56.400 0.065 0.000 0.838 473 E CB -0.736 28.976 29.700 0.020 0.000 0.748 473 E HN 0.301 nan 8.360 nan 0.000 0.459 479 K N 1.485 121.878 120.400 -0.012 0.000 2.316 479 K HA 0.825 5.150 4.320 0.008 0.000 0.234 479 K C 1.110 177.704 176.600 -0.010 0.000 1.054 479 K CA -0.212 56.068 56.287 -0.012 0.000 0.879 479 K CB 1.847 34.341 32.500 -0.011 0.000 1.252 479 K HN 0.753 nan 8.250 nan 0.000 0.471 480 A N 0.625 123.439 122.820 -0.010 0.000 2.067 480 A HA -0.122 4.203 4.320 0.008 0.000 0.219 480 A C 0.413 177.993 177.584 -0.007 0.000 1.158 480 A CA 1.491 53.523 52.037 -0.008 0.000 0.661 480 A CB -0.529 18.466 19.000 -0.008 0.000 0.801 480 A HN 0.766 nan 8.150 nan 0.000 0.452 481 E N 0.000 120.196 120.200 -0.006 0.000 2.725 481 E HA 0.000 4.355 4.350 0.008 0.000 0.291 481 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 481 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 481 E HN 0.000 nan 8.360 nan 0.000 0.440