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 1t48_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHCSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IMGXXXXXXQ WKELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 2.689 122.909 120.200 0.033 0.000 2.831 2 E HA -0.345 4.006 4.350 0.002 0.000 0.227 2 E C 1.234 177.878 176.600 0.073 0.000 0.895 2 E CA 3.920 60.346 56.400 0.043 0.000 1.313 2 E CB -0.398 29.320 29.700 0.029 0.000 1.338 2 E HN 0.836 nan 8.360 nan 0.000 0.485 3 M N -0.526 119.117 119.600 0.073 0.000 2.149 3 M HA -0.140 4.341 4.480 0.002 0.000 0.261 3 M C 2.297 178.729 176.300 0.221 0.000 1.064 3 M CA 2.534 57.914 55.300 0.133 0.000 1.102 3 M CB -0.567 32.068 32.600 0.059 0.000 1.369 3 M HN 0.330 nan 8.290 nan 0.000 0.408 4 E N 1.397 121.681 120.200 0.139 0.000 2.070 4 E HA -0.240 4.111 4.350 0.002 0.000 0.197 4 E C 1.931 178.676 176.600 0.242 0.000 1.004 4 E CA 1.920 58.411 56.400 0.151 0.000 0.805 4 E CB -0.036 29.697 29.700 0.054 0.000 0.744 4 E HN 0.649 nan 8.360 nan 0.000 0.451 5 K N 0.252 120.748 120.400 0.159 0.000 2.063 5 K HA -0.216 4.105 4.320 0.002 0.000 0.208 5 K C 2.327 179.009 176.600 0.137 0.000 1.048 5 K CA 1.536 57.902 56.287 0.132 0.000 0.928 5 K CB -0.219 32.329 32.500 0.080 0.000 0.713 5 K HN 0.284 nan 8.250 nan 0.000 0.442 6 E N 0.655 120.948 120.200 0.155 0.000 2.051 6 E HA -0.224 4.127 4.350 0.002 0.000 0.192 6 E C 1.928 178.599 176.600 0.119 0.000 0.991 6 E CA 1.005 57.478 56.400 0.122 0.000 0.799 6 E CB -0.181 29.622 29.700 0.172 0.000 0.748 6 E HN 0.246 nan 8.360 nan 0.000 0.449 7 F N 1.967 121.996 119.950 0.132 0.000 2.063 7 F HA -0.263 4.265 4.527 0.002 0.000 0.298 7 F C 2.031 177.872 175.800 0.068 0.000 1.109 7 F CA 2.320 60.414 58.000 0.157 0.000 1.212 7 F CB -0.116 39.075 39.000 0.318 0.000 0.973 7 F HN 0.055 nan 8.300 nan 0.000 0.480 8 E N -0.524 119.810 120.200 0.223 0.000 2.204 8 E HA -0.278 4.073 4.350 0.002 0.000 0.194 8 E C 2.139 178.701 176.600 -0.065 0.000 0.989 8 E CA 1.097 57.543 56.400 0.076 0.000 0.824 8 E CB -0.306 29.500 29.700 0.175 0.000 0.756 8 E HN 0.637 nan 8.360 nan 0.000 0.477 9 Q N 0.837 120.592 119.800 -0.074 0.000 2.119 9 Q HA -0.138 4.203 4.340 0.002 0.000 0.201 9 Q C 2.124 177.979 176.000 -0.242 0.000 0.972 9 Q CA 1.009 56.741 55.803 -0.118 0.000 0.847 9 Q CB 0.074 28.762 28.738 -0.083 0.000 0.903 9 Q HN 0.293 nan 8.270 nan 0.000 0.433 10 I N 0.779 121.097 120.570 -0.419 0.000 2.315 10 I HA -0.235 3.936 4.170 0.002 0.000 0.248 10 I C 1.709 177.441 176.117 -0.641 0.000 1.117 10 I CA 0.934 61.803 61.300 -0.718 0.000 1.404 10 I CB -0.340 36.819 38.000 -1.401 0.000 1.071 10 I HN 0.215 nan 8.210 nan 0.000 0.419 11 D N 1.209 121.332 120.400 -0.461 0.000 2.084 11 D HA -0.203 4.438 4.640 0.002 0.000 0.194 11 D C 2.126 178.350 176.300 -0.126 0.000 0.990 11 D CA 1.258 55.146 54.000 -0.187 0.000 0.826 11 D CB -0.148 40.566 40.800 -0.143 0.000 0.971 11 D HN 0.187 nan 8.370 nan 0.000 0.453 12 K N 0.472 120.799 120.400 -0.121 0.000 2.044 12 K HA -0.142 4.179 4.320 0.002 0.000 0.210 12 K C 1.873 178.422 176.600 -0.085 0.000 1.049 12 K CA 1.872 58.114 56.287 -0.075 0.000 0.927 12 K CB -0.077 32.387 32.500 -0.060 0.000 0.713 12 K HN 0.146 nan 8.250 nan 0.000 0.443 13 S N -0.576 115.047 115.700 -0.128 0.000 2.561 13 S HA 0.078 4.549 4.470 0.002 0.000 0.225 13 S C 1.151 175.679 174.600 -0.120 0.000 0.977 13 S CA 0.420 58.548 58.200 -0.120 0.000 0.926 13 S CB -0.142 62.972 63.200 -0.144 0.000 0.769 13 S HN 0.548 nan 8.310 nan 0.000 0.533 14 G N 1.924 110.645 108.800 -0.132 0.000 2.366 14 G HA2 -0.263 3.698 3.960 0.002 0.000 0.299 14 G HA3 -0.263 3.698 3.960 0.002 0.000 0.299 14 G C 0.290 175.132 174.900 -0.096 0.000 1.020 14 G CA 0.425 45.479 45.100 -0.078 0.000 1.026 14 G HN 1.180 nan 8.290 nan 0.000 0.512 15 S N -2.253 113.307 115.700 -0.235 0.000 2.562 15 S HA 0.282 4.753 4.470 0.002 0.000 0.246 15 S C 1.258 175.735 174.600 -0.204 0.000 1.056 15 S CA 0.057 58.141 58.200 -0.193 0.000 1.042 15 S CB -0.145 62.933 63.200 -0.204 0.000 0.822 15 S HN 0.530 nan 8.310 nan 0.000 0.465 16 W N 1.943 123.197 121.300 -0.076 0.000 2.358 16 W HA -0.056 4.605 4.660 0.002 0.000 0.303 16 W C 2.676 179.209 176.519 0.024 0.000 1.208 16 W CA 1.073 58.377 57.345 -0.067 0.000 1.274 16 W CB -0.345 29.052 29.460 -0.105 0.000 1.138 16 W HN 0.520 nan 8.180 nan 0.000 0.515 17 A N 0.343 123.312 122.820 0.249 0.000 1.908 17 A HA -0.125 4.196 4.320 0.002 0.000 0.218 17 A C 2.023 179.716 177.584 0.182 0.000 1.181 17 A CA 2.358 54.526 52.037 0.219 0.000 0.627 17 A CB -1.258 17.830 19.000 0.147 0.000 0.818 17 A HN 0.225 nan 8.150 nan 0.000 0.445 18 A N -0.307 122.570 122.820 0.094 0.000 1.930 18 A HA 0.023 4.344 4.320 0.002 0.000 0.217 18 A C 1.981 179.597 177.584 0.054 0.000 1.175 18 A CA 1.439 53.503 52.037 0.046 0.000 0.627 18 A CB -0.395 18.601 19.000 -0.007 0.000 0.815 18 A HN 0.397 nan 8.150 nan 0.000 0.443 19 I N -1.494 119.115 120.570 0.064 0.000 2.202 19 I HA -0.197 3.974 4.170 0.002 0.000 0.242 19 I C 2.374 178.605 176.117 0.190 0.000 1.091 19 I CA 1.392 62.744 61.300 0.086 0.000 1.368 19 I CB -1.626 36.394 38.000 0.033 0.000 1.058 19 I HN 0.532 nan 8.210 nan 0.000 0.410 20 Y N 2.146 122.532 120.300 0.144 0.000 2.165 20 Y HA -0.267 4.284 4.550 0.002 0.000 0.286 20 Y C 2.705 178.674 175.900 0.115 0.000 1.155 20 Y CA 1.741 59.933 58.100 0.154 0.000 1.164 20 Y CB -0.285 38.273 38.460 0.163 0.000 0.978 20 Y HN 0.185 nan 8.280 nan 0.000 0.513 21 Q N 0.322 120.127 119.800 0.008 0.000 2.119 21 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 21 Q C 1.828 177.800 176.000 -0.048 0.000 0.972 21 Q CA 1.680 57.439 55.803 -0.074 0.000 0.847 21 Q CB -0.503 28.239 28.738 0.008 0.000 0.903 21 Q HN 0.576 nan 8.270 nan 0.000 0.433 22 D N 0.252 120.650 120.400 -0.003 0.000 2.123 22 D HA -0.143 4.498 4.640 0.002 0.000 0.196 22 D C 2.003 178.327 176.300 0.039 0.000 0.992 22 D CA 0.855 54.869 54.000 0.022 0.000 0.833 22 D CB -0.193 40.622 40.800 0.026 0.000 0.954 22 D HN 0.273 nan 8.370 nan 0.000 0.455 23 I N 0.566 121.137 120.570 0.002 0.000 2.202 23 I HA -0.207 3.964 4.170 0.002 0.000 0.242 23 I C 2.557 178.641 176.117 -0.055 0.000 1.091 23 I CA 0.889 62.189 61.300 0.000 0.000 1.368 23 I CB -0.069 37.955 38.000 0.040 0.000 1.058 23 I HN -0.115 nan 8.210 nan 0.000 0.410 24 R N -0.504 119.890 120.500 -0.176 0.000 2.105 24 R HA -0.227 4.114 4.340 0.002 0.000 0.239 24 R C 2.403 178.679 176.300 -0.040 0.000 1.135 24 R CA 1.443 57.452 56.100 -0.152 0.000 0.967 24 R CB -0.610 29.549 30.300 -0.234 0.000 0.861 24 R HN 0.514 nan 8.270 nan 0.000 0.442 25 H N 0.883 119.902 119.070 -0.084 0.000 2.395 25 H HA -0.032 4.525 4.556 0.002 0.000 0.299 25 H C 1.093 176.395 175.328 -0.044 0.000 1.070 25 H CA 1.244 57.260 56.048 -0.054 0.000 1.356 25 H CB 0.410 30.146 29.762 -0.044 0.000 1.401 25 H HN 0.303 nan 8.280 nan 0.000 0.524 26 E N 0.433 120.650 120.200 0.028 0.000 2.435 26 E HA 0.144 4.495 4.350 0.002 0.000 0.195 26 E C 0.743 177.312 176.600 -0.052 0.000 1.029 26 E CA 0.002 56.397 56.400 -0.008 0.000 0.865 26 E CB 0.358 30.090 29.700 0.053 0.000 0.833 26 E HN 0.336 nan 8.360 nan 0.000 0.510 27 A N 1.556 124.348 122.820 -0.046 0.000 2.466 27 A HA 0.137 4.458 4.320 0.002 0.000 0.238 27 A C 0.465 178.001 177.584 -0.080 0.000 1.074 27 A CA -0.274 51.751 52.037 -0.019 0.000 0.774 27 A CB 0.365 19.378 19.000 0.023 0.000 1.015 27 A HN 0.064 nan 8.150 nan 0.000 0.498 28 S N 0.558 116.218 115.700 -0.066 0.000 2.573 28 S HA 0.309 4.780 4.470 0.002 0.000 0.277 28 S C -0.230 174.178 174.600 -0.319 0.000 1.346 28 S CA 0.016 58.061 58.200 -0.259 0.000 1.034 28 S CB 0.507 63.634 63.200 -0.123 0.000 0.879 28 S HN 0.735 nan 8.310 nan 0.000 0.528 29 D N 0.215 120.206 120.400 -0.680 0.000 2.686 29 D HA 0.567 5.208 4.640 0.002 0.000 0.249 29 D C -1.539 174.242 176.300 -0.865 0.000 1.260 29 D CA -0.369 53.329 54.000 -0.504 0.000 0.910 29 D CB 0.512 41.151 40.800 -0.268 0.000 1.323 29 D HN 0.230 nan 8.370 nan 0.000 0.561 30 F N 2.710 122.303 119.950 -0.595 0.000 2.620 30 F HA 0.584 5.112 4.527 0.002 0.000 0.320 30 F C -1.736 173.965 175.800 -0.164 0.000 1.069 30 F CA -1.697 56.013 58.000 -0.484 0.000 0.953 30 F CB 1.681 40.218 39.000 -0.771 0.000 1.322 30 F HN 0.092 nan 8.300 nan 0.000 0.479 31 P HA 0.190 nan 4.420 nan 0.000 0.274 31 P C -0.838 176.623 177.300 0.269 0.000 1.237 31 P CA -0.257 62.953 63.100 0.183 0.000 0.793 31 P CB 0.973 32.749 31.700 0.127 0.000 0.977 32 C N 2.007 121.437 119.300 0.215 0.000 3.359 32 C HA 0.299 4.760 4.460 0.002 0.000 0.194 32 C C 2.014 177.063 174.990 0.099 0.000 1.659 32 C CA -0.408 58.727 59.018 0.194 0.000 1.338 32 C CB -1.259 26.599 27.740 0.196 0.000 2.109 32 C HN 0.745 nan 8.230 nan 0.000 0.518 33 R N 0.824 121.373 120.500 0.081 0.000 2.073 33 R HA -0.089 4.252 4.340 0.002 0.000 0.234 33 R C 1.718 178.010 176.300 -0.014 0.000 1.134 33 R CA 1.784 57.904 56.100 0.033 0.000 0.952 33 R CB -0.031 30.292 30.300 0.039 0.000 0.850 33 R HN 0.466 nan 8.270 nan 0.000 0.433 34 V N 1.191 121.100 119.914 -0.009 0.000 2.343 34 V HA -0.216 3.905 4.120 0.002 0.000 0.247 34 V C 2.529 178.443 176.094 -0.300 0.000 1.051 34 V CA 1.853 64.103 62.300 -0.083 0.000 1.036 34 V CB -0.783 31.056 31.823 0.027 0.000 0.654 34 V HN 0.535 nan 8.190 nan 0.000 0.451 35 A N -0.422 122.252 122.820 -0.244 0.000 1.940 35 A HA -0.214 4.107 4.320 0.002 0.000 0.219 35 A C 2.156 179.556 177.584 -0.307 0.000 1.176 35 A CA 1.677 53.463 52.037 -0.418 0.000 0.631 35 A CB -0.328 18.679 19.000 0.011 0.000 0.814 35 A HN 0.425 nan 8.150 nan 0.000 0.446 36 K N -0.367 119.942 120.400 -0.151 0.000 2.426 36 K HA 0.234 4.555 4.320 0.002 0.000 0.193 36 K C 0.257 176.798 176.600 -0.098 0.000 1.028 36 K CA -0.110 56.123 56.287 -0.090 0.000 1.047 36 K CB -0.416 32.067 32.500 -0.029 0.000 0.821 36 K HN 0.493 nan 8.250 nan 0.000 0.513 37 L N 2.949 124.092 121.223 -0.134 0.000 2.640 37 L HA -0.059 4.282 4.340 0.002 0.000 0.280 37 L C -1.162 175.652 176.870 -0.094 0.000 1.229 37 L CA -0.830 53.947 54.840 -0.106 0.000 0.919 37 L CB -0.022 41.964 42.059 -0.123 0.000 1.168 37 L HN -0.089 nan 8.230 nan 0.000 0.496 38 P HA -0.240 nan 4.420 nan 0.000 0.218 38 P C 1.114 178.392 177.300 -0.038 0.000 1.150 38 P CA 1.520 64.597 63.100 -0.038 0.000 0.841 38 P CB 0.043 31.729 31.700 -0.022 0.000 0.784 39 K N -1.856 118.518 120.400 -0.044 0.000 2.432 39 K HA 0.022 4.343 4.320 0.002 0.000 0.196 39 K C 0.977 177.557 176.600 -0.032 0.000 1.038 39 K CA 0.946 57.216 56.287 -0.028 0.000 0.986 39 K CB -0.398 32.090 32.500 -0.020 0.000 0.782 39 K HN 0.051 nan 8.250 nan 0.000 0.485 40 N N 1.373 120.022 118.700 -0.086 0.000 2.230 40 N HA 0.032 4.773 4.740 0.002 0.000 0.202 40 N C 0.729 176.216 175.510 -0.039 0.000 1.119 40 N CA 0.129 53.122 53.050 -0.095 0.000 0.851 40 N CB 0.603 38.851 38.487 -0.397 0.000 0.990 40 N HN 0.276 nan 8.380 nan 0.000 0.497 41 K N 1.792 122.174 120.400 -0.029 0.000 2.077 41 K HA -0.172 4.149 4.320 0.002 0.000 0.213 41 K C 1.231 177.840 176.600 0.015 0.000 1.051 41 K CA 1.722 58.004 56.287 -0.008 0.000 0.929 41 K CB 0.079 32.575 32.500 -0.006 0.000 0.715 41 K HN 0.222 nan 8.250 nan 0.000 0.451 42 N N 0.100 118.818 118.700 0.029 0.000 2.383 42 N HA -0.073 4.668 4.740 0.002 0.000 0.192 42 N C 0.622 176.172 175.510 0.067 0.000 1.141 42 N CA 0.511 53.582 53.050 0.036 0.000 0.851 42 N CB 0.118 38.625 38.487 0.033 0.000 0.976 42 N HN 0.192 nan 8.380 nan 0.000 0.465 43 R N -0.630 119.937 120.500 0.111 0.000 2.362 43 R HA 0.240 4.581 4.340 0.002 0.000 0.227 43 R C -0.454 175.952 176.300 0.177 0.000 0.905 43 R CA -0.105 56.108 56.100 0.189 0.000 1.067 43 R CB 0.210 30.717 30.300 0.344 0.000 1.078 43 R HN 0.167 nan 8.270 nan 0.000 0.516 44 N N 0.562 119.329 118.700 0.111 0.000 2.342 44 N HA 0.129 4.870 4.740 0.002 0.000 0.293 44 N C 0.073 175.568 175.510 -0.024 0.000 1.026 44 N CA -0.256 52.842 53.050 0.080 0.000 0.857 44 N CB 2.244 40.790 38.487 0.099 0.000 1.256 44 N HN -0.010 nan 8.380 nan 0.000 0.484 45 R N 1.752 122.194 120.500 -0.097 0.000 2.062 45 R HA 0.021 4.362 4.340 0.002 0.000 0.229 45 R C -0.277 175.789 176.300 -0.389 0.000 1.128 45 R CA 1.405 57.307 56.100 -0.330 0.000 0.960 45 R CB 0.178 30.177 30.300 -0.501 0.000 0.855 45 R HN 0.524 nan 8.270 nan 0.000 0.432 46 Y N -0.630 119.682 120.300 0.018 0.000 2.446 46 Y HA 0.381 4.933 4.550 0.002 0.000 0.345 46 Y C 0.728 176.642 175.900 0.023 0.000 0.984 46 Y CA -1.249 56.862 58.100 0.018 0.000 1.058 46 Y CB 1.476 39.944 38.460 0.013 0.000 1.220 46 Y HN -0.217 nan 8.280 nan 0.000 0.455 47 R N 0.496 121.100 120.500 0.173 0.000 2.081 47 R HA -0.102 4.239 4.340 0.002 0.000 0.235 47 R C 0.311 176.669 176.300 0.096 0.000 1.131 47 R CA 1.338 57.499 56.100 0.103 0.000 0.960 47 R CB -0.230 30.117 30.300 0.079 0.000 0.856 47 R HN 0.778 nan 8.270 nan 0.000 0.436 48 D N 0.241 120.702 120.400 0.102 0.000 2.363 48 D HA 0.013 4.654 4.640 0.002 0.000 0.226 48 D C -0.175 176.163 176.300 0.064 0.000 1.020 48 D CA 0.347 54.388 54.000 0.069 0.000 0.892 48 D CB 0.390 41.215 40.800 0.042 0.000 0.900 48 D HN -0.089 nan 8.370 nan 0.000 0.531 49 V N 1.031 121.002 119.914 0.095 0.000 2.357 49 V HA 0.287 4.408 4.120 0.002 0.000 0.281 49 V C -0.282 175.852 176.094 0.066 0.000 1.015 49 V CA -0.471 61.871 62.300 0.071 0.000 0.827 49 V CB 1.492 33.377 31.823 0.103 0.000 1.018 49 V HN -0.106 nan 8.190 nan 0.000 0.432 50 S N 6.147 121.859 115.700 0.020 0.000 2.599 50 S HA 0.729 5.200 4.470 0.002 0.000 0.287 50 S C -2.950 171.603 174.600 -0.079 0.000 1.105 50 S CA -1.369 56.852 58.200 0.035 0.000 0.899 50 S CB 2.657 65.902 63.200 0.075 0.000 1.100 50 S HN 0.525 nan 8.310 nan 0.000 0.482 51 P HA 0.403 nan 4.420 nan 0.000 0.284 51 P C -1.044 176.225 177.300 -0.051 0.000 1.253 51 P CA -0.493 62.531 63.100 -0.128 0.000 0.800 51 P CB 0.212 31.899 31.700 -0.022 0.000 0.961 52 F N 1.214 121.165 119.950 0.003 0.000 2.459 52 F HA 0.055 4.583 4.527 0.002 0.000 0.346 52 F C 1.888 177.652 175.800 -0.060 0.000 1.128 52 F CA 0.096 58.086 58.000 -0.017 0.000 1.268 52 F CB -0.373 38.552 39.000 -0.125 0.000 1.161 52 F HN 0.299 nan 8.300 nan 0.000 0.583 53 D N 0.211 120.749 120.400 0.229 0.000 2.149 53 D HA -0.223 4.418 4.640 0.002 0.000 0.198 53 D C 2.012 178.371 176.300 0.098 0.000 0.990 53 D CA 2.045 56.131 54.000 0.144 0.000 0.839 53 D CB -0.427 40.459 40.800 0.142 0.000 0.948 53 D HN 0.782 nan 8.370 nan 0.000 0.460 54 H N 0.052 119.173 119.070 0.084 0.000 2.428 54 H HA 0.053 4.610 4.556 0.002 0.000 0.296 54 H C 1.426 176.788 175.328 0.056 0.000 1.062 54 H CA 1.726 57.777 56.048 0.004 0.000 1.350 54 H CB -0.245 29.421 29.762 -0.160 0.000 1.403 54 H HN 0.038 nan 8.280 nan 0.000 0.533 55 S N 0.490 115.985 115.700 -0.343 0.000 2.593 55 S HA 0.163 4.634 4.470 0.002 0.000 0.236 55 S C 0.645 175.234 174.600 -0.018 0.000 0.991 55 S CA -0.818 57.337 58.200 -0.074 0.000 0.963 55 S CB -0.117 63.081 63.200 -0.004 0.000 0.865 55 S HN 0.632 nan 8.310 nan 0.000 0.488 56 R N 1.054 121.545 120.500 -0.014 0.000 2.641 56 R HA 0.373 4.714 4.340 0.002 0.000 0.269 56 R C -0.365 175.926 176.300 -0.015 0.000 1.074 56 R CA -0.583 55.512 56.100 -0.009 0.000 1.133 56 R CB 0.197 30.519 30.300 0.037 0.000 1.029 56 R HN 0.095 nan 8.270 nan 0.000 0.488 57 I N 2.205 122.739 120.570 -0.059 0.000 2.428 57 I HA 0.175 4.346 4.170 0.002 0.000 0.289 57 I C 0.349 176.434 176.117 -0.053 0.000 1.019 57 I CA -0.512 60.754 61.300 -0.057 0.000 1.351 57 I CB 1.177 39.114 38.000 -0.104 0.000 1.412 57 I HN 0.656 nan 8.210 nan 0.000 0.513 58 K N 5.297 125.702 120.400 0.007 0.000 2.206 58 K HA 0.443 4.764 4.320 0.002 0.000 0.264 58 K C -0.838 175.803 176.600 0.068 0.000 0.967 58 K CA -1.049 55.261 56.287 0.039 0.000 0.844 58 K CB 1.766 34.314 32.500 0.081 0.000 1.099 58 K HN 0.176 nan 8.250 nan 0.000 0.441 59 L N 3.039 124.271 121.223 0.015 0.000 2.416 59 L HA 0.044 4.386 4.340 0.002 0.000 0.272 59 L C 0.745 177.711 176.870 0.160 0.000 1.161 59 L CA 0.456 55.300 54.840 0.007 0.000 0.845 59 L CB -0.115 41.914 42.059 -0.051 0.000 1.119 59 L HN 0.635 nan 8.230 nan 0.000 0.464 60 H N 2.641 121.720 119.070 0.016 0.000 2.820 60 H HA 0.138 4.695 4.556 0.001 0.000 0.291 60 H C -0.084 175.261 175.328 0.029 0.000 1.412 60 H CA -0.362 55.703 56.048 0.028 0.000 1.176 60 H CB 0.139 29.930 29.762 0.050 0.000 1.467 60 H HN 0.565 nan 8.280 nan 0.000 0.517 61 Q N 0.032 119.909 119.800 0.127 0.000 2.387 61 Q HA 0.386 4.727 4.340 0.002 0.000 0.273 61 Q C -0.866 175.167 176.000 0.055 0.000 1.089 61 Q CA -1.052 54.799 55.803 0.080 0.000 0.824 61 Q CB 2.081 30.855 28.738 0.059 0.000 1.367 61 Q HN 0.266 nan 8.270 nan 0.000 0.443 62 E N 1.528 121.754 120.200 0.045 0.000 2.354 62 E HA 0.114 4.465 4.350 0.002 0.000 0.269 62 E C -1.074 175.544 176.600 0.029 0.000 1.036 62 E CA -0.281 56.139 56.400 0.033 0.000 0.876 62 E CB 0.507 30.224 29.700 0.028 0.000 1.009 62 E HN 0.545 nan 8.360 nan 0.000 0.416 63 D N 2.812 123.227 120.400 0.025 0.000 5.070 63 D HA -0.201 4.440 4.640 0.002 0.000 0.239 63 D C -0.750 175.562 176.300 0.020 0.000 1.194 63 D CA 0.648 54.662 54.000 0.023 0.000 1.284 63 D CB -0.598 40.215 40.800 0.022 0.000 0.729 63 D HN 0.614 nan 8.370 nan 0.000 0.365 64 N N 1.337 120.050 118.700 0.021 0.000 2.590 64 N HA -0.179 4.562 4.740 0.002 0.000 0.273 64 N C -0.201 175.308 175.510 -0.002 0.000 1.210 64 N CA 0.980 54.040 53.050 0.018 0.000 0.676 64 N CB -0.291 38.201 38.487 0.009 0.000 0.881 64 N HN 0.543 nan 8.380 nan 0.000 0.550 65 D N -0.342 120.077 120.400 0.030 0.000 2.336 65 D HA 0.014 4.655 4.640 0.002 0.000 0.228 65 D C 0.369 176.673 176.300 0.006 0.000 1.120 65 D CA -0.065 53.944 54.000 0.016 0.000 0.839 65 D CB -0.347 40.482 40.800 0.048 0.000 0.932 65 D HN 0.528 nan 8.370 nan 0.000 0.509 66 Y N 1.112 121.349 120.300 -0.105 0.000 2.335 66 Y HA 0.452 5.003 4.550 0.001 0.000 0.331 66 Y C -0.495 175.327 175.900 -0.131 0.000 1.094 66 Y CA -0.904 57.141 58.100 -0.093 0.000 1.253 66 Y CB 0.494 38.916 38.460 -0.064 0.000 1.203 66 Y HN 0.039 nan 8.280 nan 0.000 0.508 67 I N 6.004 125.959 120.570 -1.024 0.000 2.827 67 I HA 0.273 4.444 4.170 0.002 0.000 0.298 67 I C -1.295 174.178 176.117 -1.073 0.000 1.235 67 I CA -0.938 59.864 61.300 -0.830 0.000 1.021 67 I CB 1.715 39.493 38.000 -0.370 0.000 1.259 67 I HN 0.634 nan 8.210 nan 0.000 0.427 68 N N 6.103 124.403 118.700 -0.666 0.000 2.549 68 N HA 0.490 5.231 4.740 0.002 0.000 0.267 68 N C -1.175 174.215 175.510 -0.200 0.000 1.182 68 N CA 0.304 53.161 53.050 -0.321 0.000 1.019 68 N CB 0.158 38.611 38.487 -0.057 0.000 1.380 68 N HN 0.692 nan 8.380 nan 0.000 0.505 69 A N 1.526 124.223 122.820 -0.205 0.000 2.589 69 A HA 0.677 4.998 4.320 0.002 0.000 0.296 69 A C -1.078 176.443 177.584 -0.105 0.000 1.062 69 A CA -0.656 51.299 52.037 -0.137 0.000 0.686 69 A CB 1.144 20.049 19.000 -0.159 0.000 1.282 69 A HN 0.355 nan 8.150 nan 0.000 0.404 70 S N 0.151 115.811 115.700 -0.068 0.000 2.548 70 S HA 0.647 5.118 4.470 0.002 0.000 0.286 70 S C -1.161 173.433 174.600 -0.011 0.000 1.098 70 S CA -0.506 57.672 58.200 -0.037 0.000 0.930 70 S CB 1.609 64.789 63.200 -0.033 0.000 1.070 70 S HN 1.126 nan 8.310 nan 0.000 0.480 71 L N 3.290 124.516 121.223 0.005 0.000 2.264 71 L HA 0.585 4.926 4.340 0.002 0.000 0.289 71 L C -1.166 175.673 176.870 -0.052 0.000 1.044 71 L CA -0.120 54.710 54.840 -0.017 0.000 0.807 71 L CB 0.115 42.161 42.059 -0.021 0.000 1.192 71 L HN 0.636 nan 8.230 nan 0.000 0.425 72 I N 5.628 126.136 120.570 -0.104 0.000 2.307 72 I HA 0.303 4.474 4.170 0.002 0.000 0.289 72 I C -0.075 175.761 176.117 -0.468 0.000 1.021 72 I CA -0.506 60.602 61.300 -0.320 0.000 1.224 72 I CB 0.909 38.907 38.000 -0.004 0.000 1.376 72 I HN 0.571 nan 8.210 nan 0.000 0.470 73 K N 7.272 127.072 120.400 -1.001 0.000 2.316 73 K HA 0.440 4.761 4.320 0.002 0.000 0.267 73 K C -0.779 175.571 176.600 -0.417 0.000 1.025 73 K CA -0.748 55.206 56.287 -0.555 0.000 0.896 73 K CB 0.813 33.090 32.500 -0.372 0.000 1.124 73 K HN 0.429 nan 8.250 nan 0.000 0.451 74 M N 3.903 123.385 119.600 -0.196 0.000 2.365 74 M HA 0.099 4.580 4.480 0.002 0.000 0.350 74 M C 0.914 177.185 176.300 -0.047 0.000 1.274 74 M CA 0.033 55.295 55.300 -0.064 0.000 1.252 74 M CB 0.386 32.994 32.600 0.014 0.000 1.297 74 M HN 0.700 nan 8.290 nan 0.000 0.438 75 E N 2.305 122.498 120.200 -0.011 0.000 2.023 75 E HA -0.241 4.110 4.350 0.002 0.000 0.196 75 E C 1.493 178.088 176.600 -0.009 0.000 1.003 75 E CA 1.894 58.291 56.400 -0.005 0.000 0.809 75 E CB 0.270 29.989 29.700 0.031 0.000 0.755 75 E HN 0.756 nan 8.360 nan 0.000 0.449 76 E N -0.410 119.795 120.200 0.009 0.000 2.051 76 E HA -0.204 4.147 4.350 0.002 0.000 0.192 76 E C 1.809 178.401 176.600 -0.014 0.000 0.991 76 E CA 1.075 57.476 56.400 0.002 0.000 0.799 76 E CB -0.147 29.561 29.700 0.014 0.000 0.748 76 E HN 0.319 nan 8.360 nan 0.000 0.449 77 A N 0.056 122.866 122.820 -0.016 0.000 2.119 77 A HA -0.078 4.243 4.320 0.002 0.000 0.216 77 A C 0.754 178.300 177.584 -0.063 0.000 1.152 77 A CA 0.625 52.643 52.037 -0.032 0.000 0.708 77 A CB 0.112 19.102 19.000 -0.017 0.000 0.805 77 A HN 0.344 nan 8.150 nan 0.000 0.460 78 Q N -1.756 118.002 119.800 -0.069 0.000 2.487 78 Q HA -0.186 4.155 4.340 0.002 0.000 0.279 78 Q C -0.062 175.848 176.000 -0.149 0.000 1.228 78 Q CA 1.376 57.122 55.803 -0.095 0.000 0.873 78 Q CB -1.520 27.170 28.738 -0.080 0.000 1.260 78 Q HN 0.841 nan 8.270 nan 0.000 0.471 79 R N -0.660 119.727 120.500 -0.187 0.000 2.686 79 R HA 0.658 4.999 4.340 0.002 0.000 0.286 79 R C -0.891 175.153 176.300 -0.426 0.000 0.969 79 R CA -0.266 55.628 56.100 -0.342 0.000 0.898 79 R CB 1.590 31.660 30.300 -0.383 0.000 1.183 79 R HN 0.021 nan 8.270 nan 0.000 0.456 80 S N 1.878 117.251 115.700 -0.546 0.000 2.526 80 S HA 0.607 5.078 4.470 0.002 0.000 0.293 80 S C -1.757 172.479 174.600 -0.607 0.000 1.092 80 S CA -0.492 57.440 58.200 -0.447 0.000 0.980 80 S CB 0.956 64.001 63.200 -0.259 0.000 1.048 80 S HN 0.429 nan 8.310 nan 0.000 0.483 81 Y N 0.756 120.996 120.300 -0.100 0.000 2.524 81 Y HA 0.581 5.132 4.550 0.001 0.000 0.347 81 Y C -0.293 175.565 175.900 -0.070 0.000 1.005 81 Y CA -0.941 57.123 58.100 -0.060 0.000 1.025 81 Y CB 1.054 39.502 38.460 -0.020 0.000 1.275 81 Y HN 0.439 nan 8.280 nan 0.000 0.460 82 I N 4.177 124.806 120.570 0.098 0.000 2.330 82 I HA 0.261 4.432 4.170 0.002 0.000 0.286 82 I C -0.936 175.202 176.117 0.035 0.000 1.025 82 I CA -0.367 60.946 61.300 0.021 0.000 1.197 82 I CB 0.595 38.566 38.000 -0.048 0.000 1.358 82 I HN 0.352 nan 8.210 nan 0.000 0.467 83 L N 5.877 127.118 121.223 0.030 0.000 2.276 83 L HA 0.494 4.835 4.340 0.002 0.000 0.286 83 L C 0.179 177.048 176.870 -0.002 0.000 1.061 83 L CA 0.036 54.889 54.840 0.021 0.000 0.807 83 L CB 1.455 43.523 42.059 0.015 0.000 1.177 83 L HN 0.534 nan 8.230 nan 0.000 0.429 84 T N 1.860 116.426 114.554 0.021 0.000 2.865 84 T HA 0.357 4.708 4.350 0.002 0.000 0.294 84 T C -0.749 173.962 174.700 0.019 0.000 1.119 84 T CA -0.600 61.499 62.100 -0.002 0.000 1.007 84 T CB 1.987 70.846 68.868 -0.015 0.000 1.225 84 T HN 0.693 nan 8.240 nan 0.000 0.515 85 Q N 1.074 120.857 119.800 -0.027 0.000 2.317 85 Q HA 0.600 4.941 4.340 0.002 0.000 0.229 85 Q C 0.521 176.415 176.000 -0.177 0.000 0.984 85 Q CA -0.888 54.895 55.803 -0.033 0.000 0.911 85 Q CB 0.297 29.018 28.738 -0.029 0.000 1.217 85 Q HN 0.752 nan 8.270 nan 0.000 0.501 86 G N 1.796 110.480 108.800 -0.194 0.000 2.365 86 G HA2 0.306 4.267 3.960 0.002 0.000 0.249 86 G HA3 0.306 4.267 3.960 0.002 0.000 0.249 86 G C -2.353 172.279 174.900 -0.446 0.000 1.288 86 G CA -0.984 43.821 45.100 -0.491 0.000 0.887 86 G HN 0.475 nan 8.290 nan 0.000 0.524 87 P HA 0.059 nan 4.420 nan 0.000 0.267 87 P C 0.029 177.183 177.300 -0.243 0.000 1.201 87 P CA 0.106 62.915 63.100 -0.486 0.000 0.775 87 P CB 0.670 31.912 31.700 -0.764 0.000 0.854 88 L N 4.316 125.444 121.223 -0.159 0.000 2.331 88 L HA 0.368 4.709 4.340 0.002 0.000 0.268 88 L C -1.282 175.552 176.870 -0.061 0.000 1.015 88 L CA -2.200 52.583 54.840 -0.096 0.000 0.807 88 L CB 1.180 43.196 42.059 -0.073 0.000 1.293 88 L HN 0.239 nan 8.230 nan 0.000 0.451 89 P HA -0.137 nan 4.420 nan 0.000 0.217 89 P C 0.567 177.859 177.300 -0.012 0.000 1.148 89 P CA 1.330 64.424 63.100 -0.010 0.000 0.828 89 P CB 0.164 31.857 31.700 -0.011 0.000 0.783 90 N N -2.146 116.536 118.700 -0.029 0.000 2.280 90 N HA 0.017 4.758 4.740 0.002 0.000 0.192 90 N C 0.964 176.386 175.510 -0.147 0.000 1.109 90 N CA 0.996 54.019 53.050 -0.046 0.000 0.855 90 N CB 0.005 38.492 38.487 0.001 0.000 0.974 90 N HN 0.265 nan 8.380 nan 0.000 0.482 91 T N -3.842 110.631 114.554 -0.135 0.000 3.132 91 T HA 0.165 4.516 4.350 0.002 0.000 0.274 91 T C 1.788 176.367 174.700 -0.202 0.000 1.011 91 T CA -0.266 61.718 62.100 -0.192 0.000 0.899 91 T CB -0.731 68.149 68.868 0.019 0.000 1.089 91 T HN 0.001 nan 8.240 nan 0.000 0.543 92 C N 1.526 120.727 119.300 -0.166 0.000 2.425 92 C HA 0.169 4.630 4.460 0.002 0.000 0.277 92 C C 3.051 177.842 174.990 -0.333 0.000 1.280 92 C CA 0.919 59.842 59.018 -0.158 0.000 1.744 92 C CB -1.315 26.488 27.740 0.104 0.000 1.989 92 C HN 0.775 nan 8.230 nan 0.000 0.491 93 G N -0.526 108.090 108.800 -0.306 0.000 2.402 93 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 93 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 93 G C 1.125 175.962 174.900 -0.105 0.000 1.162 93 G CA 0.779 45.722 45.100 -0.261 0.000 0.777 93 G HN 0.736 nan 8.290 nan 0.000 0.539 94 H N -1.168 117.871 119.070 -0.052 0.000 2.353 94 H HA -0.027 4.530 4.556 0.001 0.000 0.300 94 H C 2.202 177.459 175.328 -0.118 0.000 1.090 94 H CA 1.011 57.020 56.048 -0.065 0.000 1.327 94 H CB -0.157 29.567 29.762 -0.063 0.000 1.383 94 H HN 0.368 nan 8.280 nan 0.000 0.508 95 F N 0.358 120.177 119.950 -0.218 0.000 2.126 95 F HA -0.255 4.272 4.527 0.001 0.000 0.299 95 F C 1.478 177.023 175.800 -0.425 0.000 1.096 95 F CA 1.431 59.177 58.000 -0.424 0.000 1.255 95 F CB -0.291 38.297 39.000 -0.687 0.000 0.997 95 F HN 0.119 nan 8.300 nan 0.000 0.479 96 W N 0.649 121.876 121.300 -0.121 0.000 2.576 96 W HA 0.019 4.680 4.660 0.001 0.000 0.270 96 W C 2.504 178.978 176.519 -0.075 0.000 1.255 96 W CA 0.804 58.074 57.345 -0.124 0.000 1.314 96 W CB -0.368 29.012 29.460 -0.135 0.000 1.101 96 W HN 0.098 nan 8.180 nan 0.000 0.595 97 E N 0.918 121.180 120.200 0.105 0.000 2.077 97 E HA -0.286 4.065 4.350 0.002 0.000 0.193 97 E C 2.087 178.713 176.600 0.044 0.000 0.989 97 E CA 1.593 58.050 56.400 0.096 0.000 0.800 97 E CB -0.294 29.444 29.700 0.063 0.000 0.746 97 E HN 0.313 nan 8.360 nan 0.000 0.452 98 M N 0.392 119.933 119.600 -0.099 0.000 2.067 98 M HA -0.160 4.321 4.480 0.002 0.000 0.260 98 M C 2.139 178.325 176.300 -0.189 0.000 1.069 98 M CA 1.502 56.683 55.300 -0.199 0.000 1.117 98 M CB -0.074 32.342 32.600 -0.307 0.000 1.334 98 M HN 0.058 nan 8.290 nan 0.000 0.407 99 V N 0.304 120.064 119.914 -0.258 0.000 2.324 99 V HA -0.337 3.784 4.120 0.002 0.000 0.250 99 V C 2.159 178.282 176.094 0.048 0.000 1.060 99 V CA 2.376 64.592 62.300 -0.141 0.000 1.042 99 V CB -1.183 30.621 31.823 -0.031 0.000 0.650 99 V HN 0.784 nan 8.190 nan 0.000 0.450 100 W N 1.152 122.441 121.300 -0.019 0.000 2.380 100 W HA -0.147 4.515 4.660 0.003 0.000 0.317 100 W C 2.360 178.846 176.519 -0.055 0.000 1.196 100 W CA 1.885 59.232 57.345 0.003 0.000 1.307 100 W CB -0.237 29.241 29.460 0.030 0.000 1.157 100 W HN 0.336 nan 8.180 nan 0.000 0.483 101 E N -0.205 120.049 120.200 0.090 0.000 2.265 101 E HA -0.236 4.115 4.350 0.002 0.000 0.196 101 E C 1.943 178.424 176.600 -0.198 0.000 0.996 101 E CA 0.976 57.298 56.400 -0.130 0.000 0.832 101 E CB -0.110 29.300 29.700 -0.484 0.000 0.756 101 E HN 0.244 nan 8.360 nan 0.000 0.491 102 Q N -0.064 119.632 119.800 -0.173 0.000 2.356 102 Q HA 0.092 4.433 4.340 0.002 0.000 0.205 102 Q C 0.060 175.982 176.000 -0.129 0.000 0.901 102 Q CA 0.176 55.898 55.803 -0.136 0.000 0.938 102 Q CB 0.646 29.303 28.738 -0.136 0.000 1.081 102 Q HN 0.170 nan 8.270 nan 0.000 0.517 103 K N 0.304 120.595 120.400 -0.182 0.000 3.230 103 K HA -0.094 4.227 4.320 0.002 0.000 0.285 103 K C -0.543 175.998 176.600 -0.098 0.000 1.196 103 K CA 0.307 56.483 56.287 -0.185 0.000 0.838 103 K CB -1.768 30.645 32.500 -0.146 0.000 1.262 103 K HN 0.050 nan 8.250 nan 0.000 0.492 104 S N 0.157 115.803 115.700 -0.090 0.000 2.572 104 S HA 0.120 4.591 4.470 0.002 0.000 0.279 104 S C 1.260 175.825 174.600 -0.058 0.000 1.341 104 S CA -0.221 57.943 58.200 -0.059 0.000 1.043 104 S CB 1.558 64.718 63.200 -0.066 0.000 0.887 104 S HN 0.418 nan 8.310 nan 0.000 0.516 105 R N 1.935 122.373 120.500 -0.104 0.000 2.175 105 R HA 0.255 4.596 4.340 0.002 0.000 0.202 105 R C 0.703 176.978 176.300 -0.041 0.000 1.018 105 R CA 0.796 56.772 56.100 -0.207 0.000 1.029 105 R CB -0.113 29.810 30.300 -0.628 0.000 0.959 105 R HN 0.671 nan 8.270 nan 0.000 0.480 106 G N -0.585 108.224 108.800 0.015 0.000 2.563 106 G HA2 0.566 4.527 3.960 0.002 0.000 0.302 106 G HA3 0.566 4.527 3.960 0.002 0.000 0.302 106 G C -1.781 173.198 174.900 0.132 0.000 1.301 106 G CA -0.531 44.643 45.100 0.123 0.000 0.965 106 G HN 0.009 nan 8.290 nan 0.000 0.480 107 V N 0.969 121.015 119.914 0.220 0.000 2.487 107 V HA 0.471 4.592 4.120 0.002 0.000 0.298 107 V C -0.393 175.776 176.094 0.126 0.000 1.028 107 V CA -0.661 61.773 62.300 0.223 0.000 0.860 107 V CB 1.717 33.805 31.823 0.442 0.000 0.991 107 V HN 0.540 nan 8.190 nan 0.000 0.427 108 V N 6.491 126.393 119.914 -0.019 0.000 2.347 108 V HA 0.475 4.596 4.120 0.002 0.000 0.280 108 V C -0.065 175.845 176.094 -0.306 0.000 1.021 108 V CA -0.308 61.887 62.300 -0.176 0.000 0.847 108 V CB 1.467 32.995 31.823 -0.492 0.000 0.990 108 V HN 0.897 nan 8.190 nan 0.000 0.444 109 M N 6.093 125.475 119.600 -0.365 0.000 2.167 109 M HA 0.518 4.999 4.480 0.002 0.000 0.333 109 M C -0.587 175.509 176.300 -0.339 0.000 1.030 109 M CA -0.350 54.566 55.300 -0.640 0.000 0.963 109 M CB 1.163 33.334 32.600 -0.715 0.000 1.589 109 M HN 0.554 nan 8.290 nan 0.000 0.431 110 L N 4.399 125.437 121.223 -0.308 0.000 2.910 110 L HA 0.351 4.692 4.340 0.002 0.000 0.252 110 L C -0.430 176.439 176.870 -0.002 0.000 1.195 110 L CA -0.313 54.484 54.840 -0.071 0.000 1.003 110 L CB -0.562 41.422 42.059 -0.125 0.000 1.328 110 L HN 0.775 nan 8.230 nan 0.000 0.540 111 N N -1.277 117.432 118.700 0.015 0.000 2.902 111 N HA 0.569 5.310 4.740 0.002 0.000 0.268 111 N C -0.726 174.944 175.510 0.266 0.000 1.450 111 N CA -1.061 52.054 53.050 0.108 0.000 0.819 111 N CB 1.244 39.767 38.487 0.059 0.000 1.540 111 N HN -0.129 nan 8.380 nan 0.000 0.545 112 R N -0.311 120.338 120.500 0.248 0.000 2.720 112 R HA 0.426 4.767 4.340 0.002 0.000 0.272 112 R C 0.495 176.943 176.300 0.246 0.000 0.991 112 R CA -0.988 55.298 56.100 0.310 0.000 1.010 112 R CB 1.660 32.077 30.300 0.196 0.000 1.141 112 R HN 0.365 nan 8.270 nan 0.000 0.494 113 V N 1.348 121.424 119.914 0.270 0.000 2.392 113 V HA -0.160 3.961 4.120 0.002 0.000 0.249 113 V C 0.951 177.109 176.094 0.108 0.000 1.059 113 V CA 1.619 64.029 62.300 0.184 0.000 1.051 113 V CB -0.241 31.654 31.823 0.121 0.000 0.658 113 V HN 0.628 nan 8.190 nan 0.000 0.455 114 M N -0.198 119.458 119.600 0.093 0.000 2.393 114 M HA 0.493 4.974 4.480 0.002 0.000 0.316 114 M C -1.203 175.131 176.300 0.057 0.000 1.087 114 M CA -0.202 55.133 55.300 0.059 0.000 0.937 114 M CB 2.066 34.689 32.600 0.038 0.000 1.668 114 M HN 0.104 nan 8.290 nan 0.000 0.438 115 E N 3.009 123.231 120.200 0.036 0.000 2.356 115 E HA 0.339 4.690 4.350 0.002 0.000 0.275 115 E C -1.113 175.480 176.600 -0.012 0.000 0.904 115 E CA -0.860 55.547 56.400 0.011 0.000 0.757 115 E CB 2.008 31.710 29.700 0.004 0.000 1.232 115 E HN 0.721 nan 8.360 nan 0.000 0.442 116 K N 0.737 121.118 120.400 -0.031 0.000 3.035 116 K HA -0.283 4.038 4.320 0.002 0.000 0.262 116 K C 0.639 177.249 176.600 0.017 0.000 1.024 116 K CA 0.667 56.941 56.287 -0.021 0.000 0.748 116 K CB -1.567 30.885 32.500 -0.080 0.000 1.247 116 K HN 1.058 nan 8.250 nan 0.000 0.482 117 G N -0.993 107.820 108.800 0.022 0.000 2.166 117 G HA2 -0.359 3.602 3.960 0.002 0.000 0.260 117 G HA3 -0.359 3.602 3.960 0.002 0.000 0.260 117 G C -0.007 174.907 174.900 0.024 0.000 0.986 117 G CA 0.614 45.729 45.100 0.025 0.000 0.683 117 G HN 0.433 nan 8.290 nan 0.000 0.527 118 S N -0.788 114.926 115.700 0.023 0.000 2.600 118 S HA 0.727 5.198 4.470 0.002 0.000 0.300 118 S C 0.051 174.668 174.600 0.027 0.000 1.087 118 S CA -0.838 57.377 58.200 0.026 0.000 0.965 118 S CB 1.807 65.026 63.200 0.032 0.000 1.089 118 S HN 0.400 nan 8.310 nan 0.000 0.496 119 L N 2.874 124.110 121.223 0.022 0.000 2.315 119 L HA 0.338 4.679 4.340 0.002 0.000 0.283 119 L C 1.091 177.977 176.870 0.027 0.000 1.089 119 L CA -0.368 54.485 54.840 0.022 0.000 0.833 119 L CB 0.359 42.422 42.059 0.007 0.000 1.170 119 L HN 0.556 nan 8.230 nan 0.000 0.442 120 K N 2.161 122.591 120.400 0.049 0.000 2.284 120 K HA 0.145 4.466 4.320 0.002 0.000 0.198 120 K C 0.297 176.929 176.600 0.053 0.000 1.048 120 K CA 0.378 56.703 56.287 0.063 0.000 0.987 120 K CB 0.250 32.801 32.500 0.085 0.000 0.800 120 K HN 0.821 nan 8.250 nan 0.000 0.486 121 C N -2.835 116.503 119.300 0.062 0.000 3.295 121 C HA 0.782 5.243 4.460 0.002 0.000 0.341 121 C C -0.326 174.697 174.990 0.054 0.000 1.418 121 C CA -1.425 57.612 59.018 0.032 0.000 1.240 121 C CB 0.689 28.445 27.740 0.027 0.000 1.562 121 C HN 0.249 nan 8.230 nan 0.000 0.457 122 A N 0.455 123.297 122.820 0.036 0.000 2.346 122 A HA 0.580 4.901 4.320 0.002 0.000 0.252 122 A C 0.129 177.772 177.584 0.099 0.000 1.089 122 A CA 0.111 52.177 52.037 0.049 0.000 0.797 122 A CB 0.173 19.195 19.000 0.036 0.000 1.047 122 A HN 1.204 nan 8.150 nan 0.000 0.494 123 Q N 0.768 120.549 119.800 -0.031 0.000 2.472 123 Q HA 0.308 4.649 4.340 0.002 0.000 0.227 123 Q C -0.432 175.491 176.000 -0.128 0.000 1.156 123 Q CA 0.287 55.933 55.803 -0.262 0.000 0.924 123 Q CB -0.313 28.220 28.738 -0.343 0.000 1.354 123 Q HN 0.688 nan 8.270 nan 0.000 0.525 124 Y N 1.828 122.136 120.300 0.013 0.000 2.457 124 Y HA 0.386 4.937 4.550 0.001 0.000 0.263 124 Y C -0.661 175.581 175.900 0.570 0.000 1.164 124 Y CA -1.242 57.021 58.100 0.271 0.000 1.274 124 Y CB -0.241 38.277 38.460 0.097 0.000 1.097 124 Y HN 0.429 nan 8.280 nan 0.000 0.523 125 W N 0.130 121.365 121.300 -0.109 0.000 2.950 125 W HA 0.804 5.465 4.660 0.002 0.000 0.340 125 W C -3.294 173.174 176.519 -0.085 0.000 1.139 125 W CA -3.343 53.954 57.345 -0.079 0.000 1.188 125 W CB 0.734 30.000 29.460 -0.324 0.000 1.426 125 W HN -0.345 nan 8.180 nan 0.000 0.531 126 P HA 0.118 nan 4.420 nan 0.000 0.276 126 P C -0.061 177.209 177.300 -0.051 0.000 1.235 126 P CA 0.135 63.188 63.100 -0.078 0.000 0.772 126 P CB 1.263 32.950 31.700 -0.023 0.000 0.871 127 Q N 0.919 120.637 119.800 -0.136 0.000 2.408 127 Q HA 0.103 4.444 4.340 0.002 0.000 0.205 127 Q C 0.163 176.161 176.000 -0.003 0.000 0.919 127 Q CA 0.681 56.449 55.803 -0.059 0.000 0.932 127 Q CB 0.355 29.014 28.738 -0.132 0.000 1.058 127 Q HN 0.336 nan 8.270 nan 0.000 0.517 128 K N 0.225 120.612 120.400 -0.023 0.000 2.427 128 K HA 0.178 4.499 4.320 0.002 0.000 0.252 128 K C -0.079 176.513 176.600 -0.012 0.000 0.931 128 K CA -0.302 55.977 56.287 -0.014 0.000 0.793 128 K CB 1.956 34.438 32.500 -0.031 0.000 1.211 128 K HN -0.132 nan 8.250 nan 0.000 0.426 129 E N 1.401 121.599 120.200 -0.003 0.000 2.086 129 E HA -0.247 4.104 4.350 0.002 0.000 0.200 129 E C 0.714 177.302 176.600 -0.020 0.000 1.012 129 E CA 2.014 58.410 56.400 -0.007 0.000 0.812 129 E CB 0.155 29.853 29.700 -0.003 0.000 0.743 129 E HN 0.524 nan 8.360 nan 0.000 0.453 130 E N 0.090 120.275 120.200 -0.024 0.000 2.481 130 E HA 0.019 4.370 4.350 0.002 0.000 0.195 130 E C -0.043 176.532 176.600 -0.042 0.000 1.047 130 E CA 0.505 56.887 56.400 -0.030 0.000 0.867 130 E CB 0.244 29.927 29.700 -0.028 0.000 0.858 130 E HN -0.053 nan 8.360 nan 0.000 0.513 131 K N 2.772 123.143 120.400 -0.049 0.000 2.432 131 K HA 0.090 4.411 4.320 0.002 0.000 0.226 131 K C -0.143 176.409 176.600 -0.081 0.000 1.057 131 K CA -0.227 56.020 56.287 -0.065 0.000 1.034 131 K CB 0.620 33.078 32.500 -0.070 0.000 1.561 131 K HN 0.216 nan 8.250 nan 0.000 0.492 132 E N 2.741 122.890 120.200 -0.085 0.000 2.391 132 E HA 0.176 4.527 4.350 0.002 0.000 0.255 132 E C -0.414 176.090 176.600 -0.159 0.000 1.187 132 E CA -0.185 56.151 56.400 -0.107 0.000 0.941 132 E CB 0.939 30.581 29.700 -0.097 0.000 1.010 132 E HN 0.223 nan 8.360 nan 0.000 0.458 133 M N 1.447 120.916 119.600 -0.219 0.000 2.364 133 M HA 0.460 4.941 4.480 0.002 0.000 0.334 133 M C -0.349 175.652 176.300 -0.497 0.000 1.107 133 M CA -0.637 54.433 55.300 -0.383 0.000 0.988 133 M CB 1.580 33.890 32.600 -0.484 0.000 1.673 133 M HN 0.379 nan 8.290 nan 0.000 0.441 134 I N 2.567 122.820 120.570 -0.528 0.000 2.436 134 I HA 0.371 4.542 4.170 0.002 0.000 0.289 134 I C -1.313 174.483 176.117 -0.536 0.000 1.010 134 I CA -0.550 60.489 61.300 -0.435 0.000 1.098 134 I CB 1.609 39.481 38.000 -0.213 0.000 1.266 134 I HN 0.542 nan 8.210 nan 0.000 0.434 135 F N 4.908 124.847 119.950 -0.017 0.000 2.303 135 F HA 0.317 4.845 4.527 0.001 0.000 0.368 135 F C 1.462 177.259 175.800 -0.005 0.000 1.105 135 F CA -0.524 57.481 58.000 0.009 0.000 1.153 135 F CB 0.493 39.528 39.000 0.058 0.000 1.362 135 F HN 0.502 nan 8.300 nan 0.000 0.511 136 E N 1.069 121.324 120.200 0.093 0.000 2.110 136 E HA -0.212 4.139 4.350 0.002 0.000 0.193 136 E C 1.504 178.147 176.600 0.072 0.000 0.988 136 E CA 1.541 57.972 56.400 0.053 0.000 0.804 136 E CB 0.012 29.723 29.700 0.019 0.000 0.745 136 E HN 0.659 nan 8.360 nan 0.000 0.458 137 D N 0.354 120.811 120.400 0.094 0.000 2.178 137 D HA -0.145 4.496 4.640 0.002 0.000 0.201 137 D C 1.795 178.154 176.300 0.099 0.000 0.980 137 D CA 1.804 55.858 54.000 0.089 0.000 0.842 137 D CB -0.600 40.252 40.800 0.087 0.000 0.948 137 D HN 0.248 nan 8.370 nan 0.000 0.472 138 T N -4.700 109.923 114.554 0.115 0.000 3.044 138 T HA 0.157 4.508 4.350 0.002 0.000 0.260 138 T C 0.430 175.157 174.700 0.045 0.000 1.019 138 T CA -0.035 62.120 62.100 0.091 0.000 0.921 138 T CB -0.387 68.545 68.868 0.105 0.000 1.053 138 T HN 0.059 nan 8.240 nan 0.000 0.533 139 N N 0.531 119.263 118.700 0.052 0.000 2.771 139 N HA -0.112 4.629 4.740 0.002 0.000 0.249 139 N C -1.174 174.311 175.510 -0.042 0.000 1.069 139 N CA 0.343 53.392 53.050 -0.001 0.000 0.688 139 N CB -1.898 36.572 38.487 -0.029 0.000 0.928 139 N HN 0.706 nan 8.380 nan 0.000 0.551 140 L N -0.380 120.862 121.223 0.032 0.000 2.388 140 L HA 0.525 4.866 4.340 0.002 0.000 0.264 140 L C 0.272 177.167 176.870 0.041 0.000 0.998 140 L CA -0.836 54.008 54.840 0.006 0.000 0.817 140 L CB 2.128 44.238 42.059 0.085 0.000 1.338 140 L HN 0.033 nan 8.230 nan 0.000 0.414 141 K N 2.068 122.444 120.400 -0.040 0.000 2.207 141 K HA 0.741 5.062 4.320 0.002 0.000 0.255 141 K C -1.720 174.830 176.600 -0.083 0.000 0.941 141 K CA -0.665 55.580 56.287 -0.070 0.000 0.825 141 K CB 1.966 34.417 32.500 -0.082 0.000 1.119 141 K HN 0.400 nan 8.250 nan 0.000 0.430 142 L N 2.532 123.682 121.223 -0.123 0.000 2.409 142 L HA 0.480 4.821 4.340 0.002 0.000 0.272 142 L C -1.505 175.290 176.870 -0.125 0.000 0.980 142 L CA 0.090 54.830 54.840 -0.167 0.000 0.826 142 L CB 2.331 44.236 42.059 -0.257 0.000 1.268 142 L HN 0.615 nan 8.230 nan 0.000 0.407 143 T N 5.162 119.661 114.554 -0.091 0.000 2.848 143 T HA 0.456 4.807 4.350 0.002 0.000 0.285 143 T C -0.900 173.786 174.700 -0.024 0.000 0.995 143 T CA -0.390 61.678 62.100 -0.053 0.000 0.970 143 T CB 1.498 70.342 68.868 -0.041 0.000 0.976 143 T HN 0.536 nan 8.240 nan 0.000 0.441 144 L N 4.768 125.992 121.223 0.002 0.000 2.418 144 L HA 0.300 4.641 4.340 0.002 0.000 0.274 144 L C 0.513 177.395 176.870 0.019 0.000 1.135 144 L CA 0.194 55.055 54.840 0.035 0.000 0.870 144 L CB -0.111 41.989 42.059 0.068 0.000 1.154 144 L HN 0.603 nan 8.230 nan 0.000 0.462 145 I N 2.475 123.057 120.570 0.020 0.000 2.927 145 I HA 0.189 4.360 4.170 0.002 0.000 0.268 145 I C 0.682 176.810 176.117 0.017 0.000 1.153 145 I CA 0.991 62.300 61.300 0.015 0.000 1.459 145 I CB -0.676 37.332 38.000 0.014 0.000 1.149 145 I HN 0.806 nan 8.210 nan 0.000 0.443 146 S N 0.042 115.755 115.700 0.023 0.000 2.597 146 S HA 0.522 4.993 4.470 0.002 0.000 0.274 146 S C -1.054 173.561 174.600 0.025 0.000 1.132 146 S CA -0.808 57.405 58.200 0.020 0.000 0.835 146 S CB 2.757 65.966 63.200 0.014 0.000 1.092 146 S HN 0.185 nan 8.310 nan 0.000 0.457 147 E N 0.091 120.306 120.200 0.024 0.000 2.308 147 E HA 0.508 4.859 4.350 0.002 0.000 0.275 147 E C -2.255 174.350 176.600 0.009 0.000 0.890 147 E CA -0.422 55.995 56.400 0.029 0.000 0.754 147 E CB 1.886 31.619 29.700 0.054 0.000 1.207 147 E HN 0.583 nan 8.360 nan 0.000 0.426 148 D N 4.849 125.246 120.400 -0.005 0.000 2.400 148 D HA 0.272 4.913 4.640 0.002 0.000 0.272 148 D C -0.822 175.438 176.300 -0.067 0.000 1.220 148 D CA -0.389 53.596 54.000 -0.026 0.000 0.897 148 D CB 0.336 41.129 40.800 -0.013 0.000 1.134 148 D HN 0.432 nan 8.370 nan 0.000 0.507 149 I N 3.400 123.930 120.570 -0.067 0.000 2.581 149 I HA 0.048 4.219 4.170 0.002 0.000 0.285 149 I C 1.114 177.134 176.117 -0.161 0.000 1.129 149 I CA 0.201 61.436 61.300 -0.108 0.000 1.397 149 I CB 0.319 38.273 38.000 -0.076 0.000 1.399 149 I HN -0.010 nan 8.210 nan 0.000 0.537 150 K N 3.820 124.059 120.400 -0.269 0.000 2.354 150 K HA 0.448 4.769 4.320 0.002 0.000 0.238 150 K C 1.005 177.457 176.600 -0.247 0.000 1.068 150 K CA -0.712 55.400 56.287 -0.292 0.000 0.925 150 K CB 1.124 33.312 32.500 -0.519 0.000 1.286 150 K HN 0.388 nan 8.250 nan 0.000 0.500 151 S N 0.229 115.815 115.700 -0.190 0.000 2.348 151 S HA -0.141 4.330 4.470 0.002 0.000 0.221 151 S C 1.683 176.039 174.600 -0.406 0.000 1.033 151 S CA 1.644 59.671 58.200 -0.289 0.000 1.010 151 S CB -0.288 62.743 63.200 -0.282 0.000 0.891 151 S HN 0.481 nan 8.310 nan 0.000 0.442 152 Y N 0.320 120.611 120.300 -0.014 0.000 2.467 152 Y HA 0.358 4.909 4.550 0.002 0.000 0.250 152 Y C 0.179 176.036 175.900 -0.071 0.000 1.155 152 Y CA -0.830 57.254 58.100 -0.026 0.000 1.249 152 Y CB 0.299 38.861 38.460 0.169 0.000 1.146 152 Y HN 0.441 nan 8.280 nan 0.000 0.524 153 Y N -3.722 116.595 120.300 0.028 0.000 2.741 153 Y HA 0.688 5.238 4.550 0.001 0.000 0.339 153 Y C -1.287 174.648 175.900 0.057 0.000 1.226 153 Y CA -1.750 56.356 58.100 0.011 0.000 1.072 153 Y CB 0.928 39.518 38.460 0.217 0.000 1.331 153 Y HN -0.316 nan 8.280 nan 0.000 0.453 154 T N 2.254 116.901 114.554 0.154 0.000 2.848 154 T HA 0.615 4.966 4.350 0.002 0.000 0.285 154 T C -1.411 173.413 174.700 0.207 0.000 0.995 154 T CA -0.677 61.449 62.100 0.044 0.000 0.970 154 T CB 1.613 70.472 68.868 -0.016 0.000 0.976 154 T HN 0.622 nan 8.240 nan 0.000 0.441 155 V N 4.425 124.398 119.914 0.098 0.000 2.435 155 V HA 0.570 4.691 4.120 0.002 0.000 0.290 155 V C 0.039 176.080 176.094 -0.088 0.000 1.030 155 V CA -0.860 61.386 62.300 -0.090 0.000 0.881 155 V CB 1.480 33.194 31.823 -0.183 0.000 0.983 155 V HN 0.711 nan 8.190 nan 0.000 0.445 156 R N 3.377 123.816 120.500 -0.100 0.000 2.599 156 R HA 0.560 4.901 4.340 0.002 0.000 0.295 156 R C -0.939 175.343 176.300 -0.029 0.000 0.963 156 R CA -0.745 55.344 56.100 -0.018 0.000 0.883 156 R CB 2.334 32.659 30.300 0.042 0.000 1.171 156 R HN 0.674 nan 8.270 nan 0.000 0.450 157 Q N 2.936 122.732 119.800 -0.006 0.000 2.278 157 Q HA 0.441 4.782 4.340 0.002 0.000 0.257 157 Q C -0.766 175.247 176.000 0.023 0.000 0.928 157 Q CA -0.345 55.461 55.803 0.006 0.000 0.932 157 Q CB 1.524 30.266 28.738 0.007 0.000 1.221 157 Q HN 0.328 nan 8.270 nan 0.000 0.434 158 L N 1.071 122.312 121.223 0.031 0.000 2.341 158 L HA 0.568 4.909 4.340 0.002 0.000 0.267 158 L C -0.417 176.457 176.870 0.008 0.000 1.009 158 L CA -0.876 53.971 54.840 0.011 0.000 0.819 158 L CB 2.031 44.084 42.059 -0.009 0.000 1.323 158 L HN 0.554 nan 8.230 nan 0.000 0.425 159 E N 2.087 122.280 120.200 -0.013 0.000 2.145 159 E HA 0.452 4.803 4.350 0.002 0.000 0.270 159 E C -1.725 174.864 176.600 -0.019 0.000 0.906 159 E CA -0.820 55.584 56.400 0.007 0.000 0.761 159 E CB 1.906 31.613 29.700 0.012 0.000 1.116 159 E HN 0.406 nan 8.360 nan 0.000 0.408 160 L N 4.365 125.613 121.223 0.042 0.000 2.296 160 L HA 0.422 4.763 4.340 0.002 0.000 0.286 160 L C -0.875 176.077 176.870 0.136 0.000 1.023 160 L CA -0.206 54.666 54.840 0.053 0.000 0.812 160 L CB 1.505 43.666 42.059 0.170 0.000 1.223 160 L HN 0.637 nan 8.230 nan 0.000 0.421 161 E N 3.634 123.829 120.200 -0.009 0.000 2.187 161 E HA 0.241 4.592 4.350 0.002 0.000 0.268 161 E C -0.994 175.423 176.600 -0.306 0.000 0.896 161 E CA -0.718 55.631 56.400 -0.085 0.000 0.766 161 E CB 1.084 30.750 29.700 -0.056 0.000 1.142 161 E HN 0.597 nan 8.360 nan 0.000 0.408 162 N N 5.767 124.118 118.700 -0.582 0.000 2.439 162 N HA 0.068 4.809 4.740 0.002 0.000 0.243 162 N C 0.826 176.145 175.510 -0.319 0.000 1.088 162 N CA 0.059 52.683 53.050 -0.710 0.000 0.940 162 N CB 0.552 38.336 38.487 -1.171 0.000 1.180 162 N HN 0.709 nan 8.380 nan 0.000 0.505 163 L N 2.070 123.165 121.223 -0.213 0.000 2.187 163 L HA -0.189 4.152 4.340 0.002 0.000 0.213 163 L C 1.828 178.643 176.870 -0.092 0.000 1.100 163 L CA 1.123 55.892 54.840 -0.118 0.000 0.765 163 L CB -0.426 41.582 42.059 -0.085 0.000 0.904 163 L HN 0.487 nan 8.230 nan 0.000 0.437 164 T N -1.399 113.090 114.554 -0.108 0.000 2.746 164 T HA -0.155 4.196 4.350 0.002 0.000 0.267 164 T C 1.756 176.433 174.700 -0.039 0.000 1.039 164 T CA 2.011 64.073 62.100 -0.062 0.000 1.142 164 T CB -0.202 68.632 68.868 -0.058 0.000 0.866 164 T HN 0.558 nan 8.240 nan 0.000 0.444 165 T N -1.598 112.927 114.554 -0.048 0.000 3.010 165 T HA 0.227 4.578 4.350 0.002 0.000 0.257 165 T C 0.813 175.519 174.700 0.010 0.000 1.020 165 T CA -0.042 62.059 62.100 0.002 0.000 0.938 165 T CB 0.009 68.907 68.868 0.049 0.000 1.049 165 T HN 0.383 nan 8.240 nan 0.000 0.522 166 Q N 0.171 119.956 119.800 -0.023 0.000 2.460 166 Q HA -0.188 4.153 4.340 0.002 0.000 0.248 166 Q C -0.135 175.889 176.000 0.040 0.000 0.847 166 Q CA 0.903 56.702 55.803 -0.006 0.000 1.214 166 Q CB -1.623 27.117 28.738 0.004 0.000 1.523 166 Q HN 0.797 nan 8.270 nan 0.000 0.602 167 E N 1.100 121.349 120.200 0.082 0.000 2.383 167 E HA 0.260 4.611 4.350 0.002 0.000 0.264 167 E C 0.084 176.850 176.600 0.276 0.000 1.050 167 E CA 0.663 57.195 56.400 0.220 0.000 0.896 167 E CB 0.743 30.682 29.700 0.399 0.000 0.982 167 E HN 0.238 nan 8.360 nan 0.000 0.424 168 T N 1.478 116.204 114.554 0.286 0.000 2.906 168 T HA 0.715 5.066 4.350 0.002 0.000 0.295 168 T C -0.384 174.475 174.700 0.265 0.000 1.075 168 T CA -1.047 61.218 62.100 0.274 0.000 1.005 168 T CB 1.611 70.559 68.868 0.133 0.000 1.136 168 T HN 0.457 nan 8.240 nan 0.000 0.498 169 R N 0.073 120.725 120.500 0.253 0.000 2.707 169 R HA 0.457 4.798 4.340 0.002 0.000 0.272 169 R C -1.225 175.138 176.300 0.105 0.000 1.011 169 R CA -0.894 55.282 56.100 0.125 0.000 0.893 169 R CB 2.414 32.731 30.300 0.029 0.000 1.233 169 R HN 0.858 nan 8.270 nan 0.000 0.464 170 E N 3.009 123.245 120.200 0.060 0.000 2.200 170 E HA 0.241 4.592 4.350 0.002 0.000 0.283 170 E C -0.709 175.923 176.600 0.053 0.000 1.015 170 E CA -0.467 55.963 56.400 0.051 0.000 0.819 170 E CB 0.777 30.498 29.700 0.035 0.000 1.081 170 E HN 0.253 nan 8.360 nan 0.000 0.397 171 I N 5.579 126.199 120.570 0.084 0.000 2.433 171 I HA 0.278 4.449 4.170 0.002 0.000 0.292 171 I C -0.154 176.041 176.117 0.130 0.000 1.001 171 I CA -0.842 60.540 61.300 0.137 0.000 1.119 171 I CB 1.382 39.542 38.000 0.267 0.000 1.289 171 I HN 0.599 nan 8.210 nan 0.000 0.438 172 L N 5.536 126.834 121.223 0.126 0.000 2.289 172 L HA 0.366 4.707 4.340 0.002 0.000 0.285 172 L C 0.267 177.235 176.870 0.163 0.000 1.049 172 L CA -0.420 54.467 54.840 0.080 0.000 0.804 172 L CB 0.796 42.908 42.059 0.089 0.000 1.195 172 L HN 0.506 nan 8.230 nan 0.000 0.428 173 H N 4.150 123.178 119.070 -0.069 0.000 2.623 173 H HA 0.310 4.867 4.556 0.002 0.000 0.299 173 H C -1.434 173.830 175.328 -0.107 0.000 1.052 173 H CA -0.628 55.402 56.048 -0.030 0.000 1.231 173 H CB 0.770 30.455 29.762 -0.128 0.000 1.389 173 H HN 0.383 nan 8.280 nan 0.000 0.469 174 F N 4.251 124.123 119.950 -0.131 0.000 2.361 174 F HA 0.150 4.678 4.527 0.002 0.000 0.364 174 F C 0.373 176.200 175.800 0.045 0.000 1.120 174 F CA -0.423 57.610 58.000 0.054 0.000 1.102 174 F CB 0.662 39.652 39.000 -0.017 0.000 1.183 174 F HN 0.595 nan 8.300 nan 0.000 0.476 175 H N 4.316 123.450 119.070 0.106 0.000 2.673 175 H HA 0.198 4.755 4.556 0.002 0.000 0.293 175 H C -1.161 174.170 175.328 0.006 0.000 1.065 175 H CA -0.881 55.116 56.048 -0.085 0.000 1.236 175 H CB 0.536 30.176 29.762 -0.204 0.000 1.389 175 H HN 0.669 nan 8.280 nan 0.000 0.481 176 Y N 4.961 125.178 120.300 -0.138 0.000 2.480 176 Y HA -0.006 4.545 4.550 0.001 0.000 0.341 176 Y C 1.065 176.992 175.900 0.046 0.000 1.031 176 Y CA 0.452 58.332 58.100 -0.366 0.000 1.295 176 Y CB 0.847 38.868 38.460 -0.731 0.000 1.162 176 Y HN 0.714 nan 8.280 nan 0.000 0.523 177 T N -1.611 112.768 114.554 -0.293 0.000 3.069 177 T HA -0.002 4.349 4.350 0.002 0.000 0.252 177 T C 0.960 175.545 174.700 -0.192 0.000 1.053 177 T CA 0.549 62.513 62.100 -0.227 0.000 0.964 177 T CB -0.165 68.508 68.868 -0.324 0.000 1.005 177 T HN 0.668 nan 8.240 nan 0.000 0.532 178 T N -2.477 111.838 114.554 -0.400 0.000 3.134 178 T HA 0.201 4.552 4.350 0.002 0.000 0.260 178 T C 0.228 174.934 174.700 0.011 0.000 1.027 178 T CA -0.843 61.132 62.100 -0.207 0.000 0.913 178 T CB -0.310 68.461 68.868 -0.162 0.000 1.046 178 T HN 0.451 nan 8.240 nan 0.000 0.553 179 W N 4.418 125.742 121.300 0.040 0.000 2.264 179 W HA 0.245 4.906 4.660 0.002 0.000 0.331 179 W C -2.639 173.893 176.519 0.022 0.000 1.364 179 W CA -1.877 55.559 57.345 0.152 0.000 1.253 179 W CB 0.526 30.091 29.460 0.175 0.000 1.215 179 W HN 0.135 nan 8.180 nan 0.000 0.561 180 P HA 0.026 nan 4.420 nan 0.000 0.275 180 P C 0.466 177.836 177.300 0.117 0.000 1.228 180 P CA 0.060 63.174 63.100 0.023 0.000 0.786 180 P CB 0.893 32.541 31.700 -0.087 0.000 0.927 181 D N 0.330 120.751 120.400 0.036 0.000 2.149 181 D HA -0.077 4.564 4.640 0.002 0.000 0.198 181 D C 0.204 176.276 176.300 -0.380 0.000 0.990 181 D CA 1.560 55.465 54.000 -0.159 0.000 0.839 181 D CB -0.203 40.466 40.800 -0.219 0.000 0.948 181 D HN 0.342 nan 8.370 nan 0.000 0.460 182 F N -1.228 118.759 119.950 0.061 0.000 2.546 182 F HA 0.515 5.043 4.527 0.002 0.000 0.320 182 F C 1.378 177.185 175.800 0.012 0.000 1.076 182 F CA -0.378 57.648 58.000 0.042 0.000 0.928 182 F CB 1.953 40.963 39.000 0.016 0.000 1.189 182 F HN 0.064 nan 8.300 nan 0.000 0.465 183 G N 0.750 109.667 108.800 0.195 0.000 2.575 183 G HA2 -0.008 3.953 3.960 0.002 0.000 0.267 183 G HA3 -0.008 3.953 3.960 0.002 0.000 0.267 183 G C -0.881 173.992 174.900 -0.044 0.000 1.264 183 G CA -0.268 44.866 45.100 0.057 0.000 0.935 183 G HN 1.506 nan 8.290 nan 0.000 0.568 184 V N -3.295 116.463 119.914 -0.260 0.000 3.126 184 V HA 0.886 5.007 4.120 0.002 0.000 0.314 184 V C -2.452 173.173 176.094 -0.782 0.000 1.138 184 V CA -1.673 60.197 62.300 -0.718 0.000 1.034 184 V CB 1.550 32.919 31.823 -0.757 0.000 1.075 184 V HN 0.836 nan 8.190 nan 0.000 0.442 185 P HA 0.237 nan 4.420 nan 0.000 0.269 185 P C 0.507 177.644 177.300 -0.273 0.000 1.209 185 P CA 0.161 62.876 63.100 -0.641 0.000 0.776 185 P CB 0.689 31.997 31.700 -0.654 0.000 0.876 186 E N 0.782 120.914 120.200 -0.113 0.000 2.047 186 E HA -0.076 4.275 4.350 0.002 0.000 0.191 186 E C 0.346 176.971 176.600 0.042 0.000 0.987 186 E CA 0.869 57.257 56.400 -0.020 0.000 0.799 186 E CB 0.127 29.829 29.700 0.002 0.000 0.752 186 E HN 0.550 nan 8.360 nan 0.000 0.449 187 S N -0.881 114.852 115.700 0.054 0.000 2.536 187 S HA 0.349 4.820 4.470 0.002 0.000 0.298 187 S C -2.362 172.295 174.600 0.095 0.000 1.083 187 S CA -1.426 56.810 58.200 0.061 0.000 0.995 187 S CB 1.879 65.103 63.200 0.038 0.000 1.058 187 S HN -0.168 nan 8.310 nan 0.000 0.488 188 P HA 0.202 nan 4.420 nan 0.000 0.236 188 P C 1.524 178.761 177.300 -0.105 0.000 1.177 188 P CA 0.822 63.919 63.100 -0.006 0.000 0.773 188 P CB -0.173 31.381 31.700 -0.244 0.000 0.878 189 A N 1.004 123.671 122.820 -0.255 0.000 1.929 189 A HA -0.330 3.991 4.320 0.002 0.000 0.221 189 A C 2.408 179.587 177.584 -0.675 0.000 1.211 189 A CA 3.059 54.705 52.037 -0.651 0.000 0.657 189 A CB -1.658 16.990 19.000 -0.586 0.000 0.827 189 A HN 0.413 nan 8.150 nan 0.000 0.462 190 S N -2.232 113.311 115.700 -0.262 0.000 2.406 190 S HA -0.030 4.441 4.470 0.002 0.000 0.224 190 S C 1.818 176.568 174.600 0.249 0.000 1.030 190 S CA 1.120 59.271 58.200 -0.081 0.000 0.958 190 S CB -0.631 62.282 63.200 -0.478 0.000 0.811 190 S HN 0.512 nan 8.310 nan 0.000 0.489 191 F N 2.378 122.377 119.950 0.080 0.000 2.146 191 F HA 0.193 4.721 4.527 0.001 0.000 0.298 191 F C 1.903 177.733 175.800 0.051 0.000 1.096 191 F CA 0.997 59.015 58.000 0.031 0.000 1.275 191 F CB -0.369 38.678 39.000 0.078 0.000 1.008 191 F HN 0.137 nan 8.300 nan 0.000 0.480 192 L N 0.084 121.291 121.223 -0.027 0.000 2.046 192 L HA -0.258 4.083 4.340 0.002 0.000 0.208 192 L C 2.526 179.264 176.870 -0.219 0.000 1.077 192 L CA 1.646 56.363 54.840 -0.205 0.000 0.747 192 L CB -0.923 40.904 42.059 -0.386 0.000 0.896 192 L HN 0.283 nan 8.230 nan 0.000 0.432 193 N N 0.294 118.860 118.700 -0.224 0.000 2.069 193 N HA -0.268 4.473 4.740 0.002 0.000 0.191 193 N C 2.081 177.624 175.510 0.055 0.000 1.031 193 N CA 1.649 54.660 53.050 -0.065 0.000 0.852 193 N CB -0.071 38.507 38.487 0.151 0.000 1.018 193 N HN 0.238 nan 8.380 nan 0.000 0.423 194 F N 1.880 121.788 119.950 -0.070 0.000 2.102 194 F HA -0.165 4.363 4.527 0.001 0.000 0.298 194 F C 2.268 177.919 175.800 -0.248 0.000 1.105 194 F CA 0.869 58.738 58.000 -0.217 0.000 1.239 194 F CB -0.712 38.257 39.000 -0.051 0.000 0.991 194 F HN 0.054 nan 8.300 nan 0.000 0.474 195 L N -0.028 120.990 121.223 -0.342 0.000 2.013 195 L HA -0.227 4.114 4.340 0.002 0.000 0.212 195 L C 2.055 178.681 176.870 -0.406 0.000 1.073 195 L CA 2.035 56.598 54.840 -0.462 0.000 0.753 195 L CB -1.438 40.345 42.059 -0.460 0.000 0.890 195 L HN 0.144 nan 8.230 nan 0.000 0.432 196 F N -0.192 119.519 119.950 -0.399 0.000 2.365 196 F HA -0.089 4.440 4.527 0.002 0.000 0.300 196 F C 2.306 177.934 175.800 -0.288 0.000 1.090 196 F CA 0.835 58.650 58.000 -0.308 0.000 1.408 196 F CB -0.566 38.283 39.000 -0.251 0.000 1.060 196 F HN 0.065 nan 8.300 nan 0.000 0.534 197 K N 0.064 120.342 120.400 -0.203 0.000 2.103 197 K HA -0.034 4.287 4.320 0.002 0.000 0.204 197 K C 2.259 178.512 176.600 -0.579 0.000 1.052 197 K CA 0.832 56.977 56.287 -0.237 0.000 0.945 197 K CB -0.775 31.618 32.500 -0.178 0.000 0.722 197 K HN 0.148 nan 8.250 nan 0.000 0.443 198 V N 1.440 120.793 119.914 -0.935 0.000 2.307 198 V HA -0.226 3.895 4.120 0.002 0.000 0.245 198 V C 2.420 178.158 176.094 -0.594 0.000 1.045 198 V CA 1.590 63.214 62.300 -1.127 0.000 1.024 198 V CB -0.431 30.875 31.823 -0.863 0.000 0.651 198 V HN 0.291 nan 8.190 nan 0.000 0.449 199 R N -0.067 120.144 120.500 -0.482 0.000 2.083 199 R HA -0.205 4.136 4.340 0.002 0.000 0.237 199 R C 2.349 178.506 176.300 -0.237 0.000 1.137 199 R CA 1.834 57.710 56.100 -0.374 0.000 0.951 199 R CB -0.451 29.543 30.300 -0.510 0.000 0.851 199 R HN 0.577 nan 8.270 nan 0.000 0.434 200 E N 0.544 120.631 120.200 -0.189 0.000 2.147 200 E HA -0.218 4.133 4.350 0.002 0.000 0.199 200 E C 1.957 178.542 176.600 -0.025 0.000 1.005 200 E CA 1.808 58.168 56.400 -0.066 0.000 0.810 200 E CB -0.061 29.638 29.700 -0.001 0.000 0.736 200 E HN 0.374 nan 8.360 nan 0.000 0.460 201 S N -1.122 114.556 115.700 -0.038 0.000 2.515 201 S HA 0.013 4.484 4.470 0.002 0.000 0.231 201 S C 1.615 176.235 174.600 0.035 0.000 0.987 201 S CA 0.801 59.041 58.200 0.067 0.000 0.936 201 S CB 0.271 63.600 63.200 0.215 0.000 0.766 201 S HN 0.426 nan 8.310 nan 0.000 0.528 202 G N 0.353 109.146 108.800 -0.011 0.000 2.176 202 G HA2 -0.296 3.665 3.960 0.002 0.000 0.253 202 G HA3 -0.296 3.665 3.960 0.002 0.000 0.253 202 G C 0.914 175.833 174.900 0.032 0.000 0.979 202 G CA 0.438 45.560 45.100 0.037 0.000 0.641 202 G HN 0.613 nan 8.290 nan 0.000 0.530 203 S N -0.381 115.289 115.700 -0.050 0.000 2.481 203 S HA 0.169 4.640 4.470 0.002 0.000 0.231 203 S C 1.860 176.425 174.600 -0.057 0.000 0.996 203 S CA 1.065 59.225 58.200 -0.066 0.000 0.942 203 S CB -0.035 63.139 63.200 -0.043 0.000 0.768 203 S HN 0.490 nan 8.310 nan 0.000 0.520 204 L N 0.969 122.140 121.223 -0.086 0.000 2.667 204 L HA 0.251 4.592 4.340 0.002 0.000 0.232 204 L C 0.139 176.938 176.870 -0.119 0.000 1.138 204 L CA -0.117 54.650 54.840 -0.122 0.000 0.921 204 L CB 0.268 42.227 42.059 -0.167 0.000 1.180 204 L HN 0.061 nan 8.230 nan 0.000 0.487 205 S N 0.113 115.788 115.700 -0.042 0.000 2.616 205 S HA 0.253 4.724 4.470 0.002 0.000 0.277 205 S C -1.575 172.986 174.600 -0.065 0.000 1.234 205 S CA -0.992 57.178 58.200 -0.051 0.000 1.028 205 S CB 1.361 64.552 63.200 -0.016 0.000 0.988 205 S HN -0.094 nan 8.310 nan 0.000 0.522 206 P HA -0.157 nan 4.420 nan 0.000 0.219 206 P C 1.268 178.485 177.300 -0.138 0.000 1.146 206 P CA 0.854 63.886 63.100 -0.113 0.000 0.808 206 P CB 0.026 31.663 31.700 -0.106 0.000 0.779 207 E N -1.673 118.406 120.200 -0.202 0.000 2.482 207 E HA -0.111 4.240 4.350 0.002 0.000 0.196 207 E C 0.318 176.641 176.600 -0.463 0.000 1.047 207 E CA 0.836 57.038 56.400 -0.330 0.000 0.869 207 E CB -0.479 28.979 29.700 -0.404 0.000 0.836 207 E HN 0.378 nan 8.360 nan 0.000 0.520 208 H N 0.118 119.142 119.070 -0.078 0.000 2.710 208 H HA 0.470 5.027 4.556 0.002 0.000 0.361 208 H C 0.527 175.799 175.328 -0.094 0.000 1.175 208 H CA -0.293 55.707 56.048 -0.081 0.000 1.206 208 H CB 1.378 31.100 29.762 -0.068 0.000 1.750 208 H HN 0.100 nan 8.280 nan 0.000 0.553 209 G N 0.802 109.628 108.800 0.043 0.000 2.716 209 G HA2 0.155 4.116 3.960 0.002 0.000 0.251 209 G HA3 0.155 4.116 3.960 0.002 0.000 0.251 209 G C -2.367 172.508 174.900 -0.041 0.000 1.224 209 G CA -0.730 44.351 45.100 -0.031 0.000 0.891 209 G HN 0.310 nan 8.290 nan 0.000 0.561 210 P HA 0.159 nan 4.420 nan 0.000 0.271 210 P C 0.217 177.478 177.300 -0.065 0.000 1.218 210 P CA -0.488 62.554 63.100 -0.097 0.000 0.780 210 P CB 0.987 32.627 31.700 -0.099 0.000 0.901 211 V N 3.984 123.868 119.914 -0.051 0.000 2.843 211 V HA 0.041 4.162 4.120 0.002 0.000 0.305 211 V C -0.216 175.889 176.094 0.018 0.000 1.065 211 V CA -0.040 62.259 62.300 -0.000 0.000 1.116 211 V CB 0.823 32.675 31.823 0.048 0.000 0.968 211 V HN 0.163 nan 8.190 nan 0.000 0.487 212 V N 7.427 127.339 119.914 -0.004 0.000 2.348 212 V HA 0.342 4.463 4.120 0.002 0.000 0.270 212 V C -0.071 176.043 176.094 0.035 0.000 1.037 212 V CA -0.321 61.970 62.300 -0.014 0.000 0.872 212 V CB 1.335 33.086 31.823 -0.121 0.000 1.002 212 V HN 0.656 nan 8.190 nan 0.000 0.464 213 V N 5.940 125.876 119.914 0.036 0.000 2.435 213 V HA 0.642 4.763 4.120 0.002 0.000 0.290 213 V C -0.336 175.783 176.094 0.042 0.000 1.030 213 V CA -0.517 61.763 62.300 -0.033 0.000 0.881 213 V CB 1.474 33.274 31.823 -0.038 0.000 0.983 213 V HN 1.154 nan 8.190 nan 0.000 0.445 214 H N 2.399 121.432 119.070 -0.062 0.000 3.016 214 H HA 0.838 5.396 4.556 0.002 0.000 0.362 214 H C -0.294 174.989 175.328 -0.074 0.000 1.233 214 H CA -0.312 55.701 56.048 -0.057 0.000 1.124 214 H CB 1.441 31.169 29.762 -0.056 0.000 1.850 214 H HN 0.783 nan 8.280 nan 0.000 0.549 215 C N -0.194 119.166 119.300 0.100 0.000 4.318 215 C HA 0.645 5.106 4.460 0.002 0.000 0.283 215 C C 1.821 176.922 174.990 0.186 0.000 4.596 215 C CA 0.237 59.273 59.018 0.030 0.000 1.683 215 C CB 0.925 28.593 27.740 -0.120 0.000 5.427 215 C HN 0.828 nan 8.230 nan 0.000 0.521 216 S N 0.200 115.956 115.700 0.093 0.000 2.371 216 S HA 0.203 4.674 4.470 0.002 0.000 0.219 216 S C 1.862 176.580 174.600 0.198 0.000 1.040 216 S CA 1.460 59.746 58.200 0.143 0.000 0.958 216 S CB -0.651 62.647 63.200 0.164 0.000 0.860 216 S HN 1.099 nan 8.310 nan 0.000 0.487 217 A N -0.429 122.513 122.820 0.205 0.000 2.095 217 A HA 0.517 4.838 4.320 0.002 0.000 0.212 217 A C 1.573 179.218 177.584 0.101 0.000 1.162 217 A CA 0.938 53.116 52.037 0.234 0.000 0.753 217 A CB -0.707 18.344 19.000 0.085 0.000 0.840 217 A HN 1.349 nan 8.150 nan 0.000 0.468 218 G N -0.219 108.614 108.800 0.054 0.000 2.149 218 G HA2 -0.257 3.704 3.960 0.002 0.000 0.235 218 G HA3 -0.257 3.704 3.960 0.002 0.000 0.235 218 G C 0.623 175.526 174.900 0.005 0.000 1.018 218 G CA 0.746 45.865 45.100 0.032 0.000 0.728 218 G HN 1.376 nan 8.290 nan 0.000 0.508 219 I N -4.806 115.758 120.570 -0.010 0.000 4.922 219 I HA 0.456 4.627 4.170 0.002 0.000 0.331 219 I C 1.631 177.741 176.117 -0.010 0.000 1.260 219 I CA 0.811 62.108 61.300 -0.005 0.000 1.366 219 I CB -0.191 37.809 38.000 0.000 0.000 1.386 219 I HN 0.094 nan 8.210 nan 0.000 0.483 220 G N 2.141 110.909 108.800 -0.053 0.000 2.583 220 G HA2 0.040 4.001 3.960 0.002 0.000 0.215 220 G HA3 0.040 4.001 3.960 0.002 0.000 0.215 220 G C 1.458 176.275 174.900 -0.138 0.000 1.481 220 G CA 0.430 45.480 45.100 -0.084 0.000 0.948 220 G HN 0.189 nan 8.290 nan 0.000 0.511 221 R N 0.438 120.744 120.500 -0.323 0.000 2.117 221 R HA -0.070 4.271 4.340 0.002 0.000 0.243 221 R C 2.897 179.111 176.300 -0.144 0.000 1.143 221 R CA 1.530 57.329 56.100 -0.502 0.000 0.968 221 R CB -0.575 29.191 30.300 -0.889 0.000 0.863 221 R HN 0.283 nan 8.270 nan 0.000 0.444 222 S N 0.276 115.918 115.700 -0.097 0.000 2.383 222 S HA -0.117 4.354 4.470 0.002 0.000 0.229 222 S C 2.070 176.699 174.600 0.047 0.000 1.030 222 S CA 1.335 59.529 58.200 -0.010 0.000 1.002 222 S CB -0.435 62.749 63.200 -0.027 0.000 0.829 222 S HN 0.653 nan 8.310 nan 0.000 0.467 223 G N 1.090 109.908 108.800 0.029 0.000 2.418 223 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 223 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 223 G C 1.470 176.422 174.900 0.087 0.000 1.158 223 G CA 1.477 46.603 45.100 0.044 0.000 0.771 223 G HN 0.468 nan 8.290 nan 0.000 0.545 224 T N 0.578 115.225 114.554 0.154 0.000 2.652 224 T HA -0.135 4.216 4.350 0.002 0.000 0.267 224 T C 1.892 176.820 174.700 0.379 0.000 1.039 224 T CA 1.206 63.459 62.100 0.255 0.000 1.153 224 T CB -0.350 68.692 68.868 0.291 0.000 0.863 224 T HN 0.245 nan 8.240 nan 0.000 0.428 225 F N 1.799 121.955 119.950 0.344 0.000 2.043 225 F HA -0.306 4.222 4.527 0.002 0.000 0.297 225 F C 2.776 178.514 175.800 -0.102 0.000 1.118 225 F CA 2.039 60.127 58.000 0.148 0.000 1.202 225 F CB -0.555 38.469 39.000 0.040 0.000 0.965 225 F HN 0.406 nan 8.300 nan 0.000 0.482 226 C N -0.480 118.722 119.300 -0.164 0.000 2.446 226 C HA -0.087 4.374 4.460 0.002 0.000 0.277 226 C C 2.468 177.245 174.990 -0.355 0.000 1.275 226 C CA 0.464 59.083 59.018 -0.664 0.000 1.727 226 C CB -1.763 25.408 27.740 -0.949 0.000 2.010 226 C HN 0.635 nan 8.230 nan 0.000 0.486 227 L N 2.746 123.880 121.223 -0.149 0.000 2.017 227 L HA 0.090 4.431 4.340 0.002 0.000 0.208 227 L C 2.762 179.592 176.870 -0.067 0.000 1.073 227 L CA 2.338 57.142 54.840 -0.060 0.000 0.745 227 L CB -1.198 40.870 42.059 0.015 0.000 0.894 227 L HN 0.367 nan 8.230 nan 0.000 0.432 228 A N -0.751 122.032 122.820 -0.061 0.000 1.877 228 A HA -0.267 4.054 4.320 0.002 0.000 0.216 228 A C 2.094 179.599 177.584 -0.131 0.000 1.186 228 A CA 1.828 53.822 52.037 -0.073 0.000 0.620 228 A CB -1.067 17.932 19.000 -0.001 0.000 0.822 228 A HN 0.591 nan 8.150 nan 0.000 0.443 229 D N -1.112 119.147 120.400 -0.236 0.000 2.084 229 D HA -0.124 4.517 4.640 0.002 0.000 0.194 229 D C 1.943 178.175 176.300 -0.113 0.000 0.990 229 D CA 2.101 55.947 54.000 -0.255 0.000 0.826 229 D CB -0.313 40.262 40.800 -0.375 0.000 0.971 229 D HN 0.310 nan 8.370 nan 0.000 0.453 230 T N -0.879 113.653 114.554 -0.038 0.000 2.684 230 T HA -0.181 4.170 4.350 0.002 0.000 0.267 230 T C 2.183 176.872 174.700 -0.020 0.000 1.036 230 T CA 1.363 63.472 62.100 0.016 0.000 1.148 230 T CB -0.674 68.236 68.868 0.070 0.000 0.863 230 T HN 0.307 nan 8.240 nan 0.000 0.436 231 C N 0.758 120.036 119.300 -0.037 0.000 2.429 231 C HA 0.029 4.490 4.460 0.002 0.000 0.277 231 C C 2.703 177.671 174.990 -0.037 0.000 1.262 231 C CA 0.441 59.434 59.018 -0.041 0.000 1.733 231 C CB -1.345 26.357 27.740 -0.064 0.000 2.010 231 C HN 0.521 nan 8.230 nan 0.000 0.483 232 L N -0.277 120.923 121.223 -0.039 0.000 2.046 232 L HA -0.149 4.192 4.340 0.002 0.000 0.208 232 L C 2.520 179.382 176.870 -0.014 0.000 1.077 232 L CA 0.992 55.825 54.840 -0.012 0.000 0.747 232 L CB -0.623 41.453 42.059 0.028 0.000 0.896 232 L HN 0.281 nan 8.230 nan 0.000 0.432 233 L N -0.315 120.883 121.223 -0.041 0.000 2.046 233 L HA -0.217 4.124 4.340 0.002 0.000 0.208 233 L C 2.311 179.163 176.870 -0.029 0.000 1.077 233 L CA 1.737 56.548 54.840 -0.048 0.000 0.747 233 L CB -0.440 41.577 42.059 -0.071 0.000 0.896 233 L HN 0.130 nan 8.230 nan 0.000 0.432 234 L N -1.809 119.400 121.223 -0.022 0.000 2.141 234 L HA -0.220 4.121 4.340 0.002 0.000 0.209 234 L C 2.444 179.307 176.870 -0.012 0.000 1.094 234 L CA 1.140 55.971 54.840 -0.015 0.000 0.763 234 L CB -0.386 41.667 42.059 -0.009 0.000 0.908 234 L HN 0.298 nan 8.230 nan 0.000 0.437 235 M N 0.032 119.625 119.600 -0.012 0.000 2.358 235 M HA -0.164 4.317 4.480 0.002 0.000 0.264 235 M C 0.981 177.280 176.300 -0.002 0.000 1.064 235 M CA 1.451 56.746 55.300 -0.008 0.000 1.093 235 M CB -0.432 32.162 32.600 -0.010 0.000 1.401 235 M HN 0.325 nan 8.290 nan 0.000 0.440 236 D N -1.055 119.345 120.400 0.000 0.000 2.395 236 D HA 0.018 4.659 4.640 0.002 0.000 0.213 236 D C 1.358 177.657 176.300 -0.003 0.000 1.110 236 D CA 0.141 54.144 54.000 0.004 0.000 0.835 236 D CB -0.049 40.761 40.800 0.017 0.000 0.965 236 D HN 0.200 nan 8.370 nan 0.000 0.505 237 K N 0.063 120.458 120.400 -0.008 0.000 2.287 237 K HA 0.169 4.490 4.320 0.002 0.000 0.199 237 K C 0.636 177.231 176.600 -0.008 0.000 1.061 237 K CA -0.117 56.164 56.287 -0.011 0.000 0.976 237 K CB 0.543 33.033 32.500 -0.016 0.000 0.898 237 K HN -0.084 nan 8.250 nan 0.000 0.492 238 R N 0.908 121.404 120.500 -0.006 0.000 2.531 238 R HA 0.124 4.465 4.340 0.002 0.000 0.273 238 R C 0.826 177.124 176.300 -0.003 0.000 1.070 238 R CA -0.113 55.984 56.100 -0.004 0.000 1.112 238 R CB 0.703 31.002 30.300 -0.002 0.000 1.049 238 R HN 0.031 nan 8.270 nan 0.000 0.508 239 K N 0.430 120.829 120.400 -0.002 0.000 2.217 239 K HA -0.104 4.217 4.320 0.002 0.000 0.202 239 K C 0.126 176.725 176.600 -0.001 0.000 1.051 239 K CA 0.976 57.262 56.287 -0.002 0.000 0.952 239 K CB 0.120 32.619 32.500 -0.002 0.000 0.736 239 K HN 0.405 nan 8.250 nan 0.000 0.453 240 D N -0.039 120.361 120.400 -0.001 0.000 2.432 240 D HA 0.153 4.794 4.640 0.002 0.000 0.265 240 D C -2.209 174.091 176.300 -0.000 0.000 1.160 240 D CA -2.541 51.459 54.000 0.000 0.000 0.911 240 D CB 1.456 42.257 40.800 0.002 0.000 1.052 240 D HN -0.221 nan 8.370 nan 0.000 0.508 241 P HA -0.159 nan 4.420 nan 0.000 0.217 241 P C 1.338 178.635 177.300 -0.004 0.000 1.148 241 P CA 1.022 64.120 63.100 -0.004 0.000 0.828 241 P CB 0.147 31.845 31.700 -0.004 0.000 0.783 242 S N -0.769 114.931 115.700 -0.000 0.000 2.474 242 S HA -0.100 4.371 4.470 0.002 0.000 0.235 242 S C 1.909 176.511 174.600 0.005 0.000 0.997 242 S CA 1.152 59.354 58.200 0.003 0.000 0.949 242 S CB -1.449 61.756 63.200 0.008 0.000 0.766 242 S HN 0.271 nan 8.310 nan 0.000 0.517 243 S N 0.703 116.405 115.700 0.004 0.000 2.515 243 S HA 0.130 4.601 4.470 0.002 0.000 0.231 243 S C 0.540 175.142 174.600 0.004 0.000 0.987 243 S CA -0.097 58.106 58.200 0.006 0.000 0.936 243 S CB -0.696 62.508 63.200 0.006 0.000 0.766 243 S HN 0.314 nan 8.310 nan 0.000 0.528 244 V N 3.304 123.216 119.914 -0.004 0.000 2.446 244 V HA 0.247 4.368 4.120 0.002 0.000 0.276 244 V C -0.002 176.081 176.094 -0.018 0.000 1.030 244 V CA -0.263 62.031 62.300 -0.010 0.000 1.033 244 V CB 0.595 32.406 31.823 -0.020 0.000 0.993 244 V HN 0.366 nan 8.190 nan 0.000 0.477 245 D N 4.525 124.920 120.400 -0.009 0.000 2.392 245 D HA 0.253 4.894 4.640 0.002 0.000 0.228 245 D C 1.123 177.408 176.300 -0.025 0.000 1.074 245 D CA -0.523 53.471 54.000 -0.010 0.000 0.838 245 D CB 1.463 42.276 40.800 0.020 0.000 1.067 245 D HN 0.511 nan 8.370 nan 0.000 0.511 246 I N 1.924 122.436 120.570 -0.096 0.000 2.208 246 I HA -0.239 3.932 4.170 0.002 0.000 0.245 246 I C 1.651 177.770 176.117 0.004 0.000 1.097 246 I CA 0.886 62.117 61.300 -0.115 0.000 1.363 246 I CB -0.078 37.709 38.000 -0.354 0.000 1.051 246 I HN 0.117 nan 8.210 nan 0.000 0.413 247 K N 1.203 121.640 120.400 0.063 0.000 2.097 247 K HA -0.165 4.156 4.320 0.002 0.000 0.206 247 K C 2.276 178.939 176.600 0.104 0.000 1.049 247 K CA 1.711 58.080 56.287 0.138 0.000 0.933 247 K CB -0.203 32.399 32.500 0.170 0.000 0.717 247 K HN 0.361 nan 8.250 nan 0.000 0.442 248 K N 0.703 121.149 120.400 0.076 0.000 2.155 248 K HA -0.057 4.264 4.320 0.002 0.000 0.203 248 K C 1.946 178.593 176.600 0.078 0.000 1.052 248 K CA 0.603 56.933 56.287 0.071 0.000 0.948 248 K CB 0.232 32.765 32.500 0.055 0.000 0.728 248 K HN -0.076 nan 8.250 nan 0.000 0.448 249 V N 1.447 121.400 119.914 0.065 0.000 2.307 249 V HA -0.236 3.885 4.120 0.002 0.000 0.245 249 V C 2.147 178.301 176.094 0.100 0.000 1.045 249 V CA 1.306 63.650 62.300 0.073 0.000 1.024 249 V CB -0.381 31.466 31.823 0.040 0.000 0.651 249 V HN 0.316 nan 8.190 nan 0.000 0.449 250 L N -0.163 121.120 121.223 0.100 0.000 2.042 250 L HA -0.150 4.191 4.340 0.002 0.000 0.210 250 L C 2.173 179.129 176.870 0.144 0.000 1.076 250 L CA 1.872 56.789 54.840 0.128 0.000 0.749 250 L CB -0.631 41.517 42.059 0.149 0.000 0.893 250 L HN 0.211 nan 8.230 nan 0.000 0.432 251 L N -0.719 120.581 121.223 0.128 0.000 2.131 251 L HA -0.186 4.155 4.340 0.002 0.000 0.210 251 L C 2.526 179.483 176.870 0.144 0.000 1.092 251 L CA 1.312 56.225 54.840 0.121 0.000 0.759 251 L CB -0.446 41.668 42.059 0.092 0.000 0.903 251 L HN 0.359 nan 8.230 nan 0.000 0.435 252 E N 0.426 120.722 120.200 0.160 0.000 2.072 252 E HA -0.196 4.155 4.350 0.002 0.000 0.190 252 E C 2.251 179.062 176.600 0.352 0.000 0.982 252 E CA 1.315 57.843 56.400 0.214 0.000 0.803 252 E CB -0.088 29.734 29.700 0.203 0.000 0.755 252 E HN 0.304 nan 8.360 nan 0.000 0.453 253 M N -0.164 119.624 119.600 0.315 0.000 2.159 253 M HA -0.106 4.375 4.480 0.002 0.000 0.263 253 M C 2.153 178.703 176.300 0.417 0.000 1.063 253 M CA 1.426 56.954 55.300 0.380 0.000 1.110 253 M CB -0.193 32.529 32.600 0.203 0.000 1.374 253 M HN 0.009 nan 8.290 nan 0.000 0.411 254 R N 0.237 120.912 120.500 0.292 0.000 2.328 254 R HA -0.074 4.267 4.340 0.002 0.000 0.207 254 R C 1.710 178.236 176.300 0.376 0.000 1.056 254 R CA 0.672 56.948 56.100 0.294 0.000 1.016 254 R CB -0.146 30.285 30.300 0.217 0.000 0.872 254 R HN 0.411 nan 8.270 nan 0.000 0.471 255 K N -0.559 119.984 120.400 0.239 0.000 2.288 255 K HA -0.060 4.261 4.320 0.002 0.000 0.201 255 K C 0.940 177.573 176.600 0.054 0.000 1.048 255 K CA 1.067 57.399 56.287 0.074 0.000 0.956 255 K CB 0.179 32.446 32.500 -0.388 0.000 0.746 255 K HN 0.130 nan 8.250 nan 0.000 0.461 256 F N -0.314 119.893 119.950 0.428 0.000 2.622 256 F HA 0.229 4.757 4.527 0.001 0.000 0.288 256 F C 0.802 176.700 175.800 0.165 0.000 1.120 256 F CA -0.309 57.873 58.000 0.303 0.000 1.423 256 F CB 0.551 39.654 39.000 0.172 0.000 1.127 256 F HN -0.240 nan 8.300 nan 0.000 0.588 257 R N 1.130 121.790 120.500 0.266 0.000 2.584 257 R HA 0.435 4.776 4.340 0.002 0.000 0.276 257 R C -0.848 175.391 176.300 -0.101 0.000 1.046 257 R CA -0.764 55.246 56.100 -0.150 0.000 0.906 257 R CB 1.615 31.884 30.300 -0.052 0.000 1.215 257 R HN 0.112 nan 8.270 nan 0.000 0.449 258 M N 2.066 121.442 119.600 -0.372 0.000 2.243 258 M HA 0.423 4.904 4.480 0.002 0.000 0.341 258 M C 0.865 177.168 176.300 0.005 0.000 1.130 258 M CA 1.235 56.503 55.300 -0.053 0.000 1.162 258 M CB 1.049 33.605 32.600 -0.073 0.000 1.497 258 M HN 0.824 nan 8.290 nan 0.000 0.456 259 G N 1.982 110.825 108.800 0.072 0.000 2.205 259 G HA2 -0.228 3.733 3.960 0.002 0.000 0.261 259 G HA3 -0.228 3.733 3.960 0.002 0.000 0.261 259 G C 0.068 175.027 174.900 0.098 0.000 0.980 259 G CA 0.180 45.326 45.100 0.076 0.000 0.632 259 G HN 0.801 nan 8.290 nan 0.000 0.533 260 L N 1.424 122.704 121.223 0.095 0.000 2.737 260 L HA 0.151 4.492 4.340 0.002 0.000 0.279 260 L C 0.889 177.848 176.870 0.149 0.000 1.200 260 L CA 0.313 55.212 54.840 0.099 0.000 0.952 260 L CB -0.213 41.908 42.059 0.104 0.000 1.240 260 L HN 0.356 nan 8.230 nan 0.000 0.486 261 I N 3.118 123.766 120.570 0.130 0.000 7.505 261 I HA -0.199 3.972 4.170 0.002 0.000 0.126 261 I C 0.753 176.996 176.117 0.210 0.000 1.841 261 I CA 0.333 61.727 61.300 0.157 0.000 2.037 261 I CB -0.779 37.358 38.000 0.228 0.000 3.664 261 I HN 0.846 nan 8.210 nan 0.000 0.169 262 Q N 2.374 122.227 119.800 0.088 0.000 2.384 262 Q HA 0.150 4.491 4.340 0.002 0.000 0.207 262 Q C 1.028 177.037 176.000 0.016 0.000 0.904 262 Q CA 1.307 57.179 55.803 0.115 0.000 0.933 262 Q CB 1.061 29.816 28.738 0.029 0.000 1.077 262 Q HN 0.896 nan 8.270 nan 0.000 0.522 263 T N -5.510 108.864 114.554 -0.301 0.000 2.864 263 T HA 0.628 4.979 4.350 0.002 0.000 0.299 263 T C 0.750 174.894 174.700 -0.927 0.000 1.166 263 T CA -0.185 61.584 62.100 -0.552 0.000 1.007 263 T CB 1.549 70.292 68.868 -0.208 0.000 1.219 263 T HN -0.106 nan 8.240 nan 0.000 0.506 264 A N 0.687 123.047 122.820 -0.766 0.000 2.024 264 A HA -0.024 4.297 4.320 0.002 0.000 0.220 264 A C 1.717 179.125 177.584 -0.293 0.000 1.164 264 A CA 2.006 53.803 52.037 -0.401 0.000 0.643 264 A CB -1.136 17.840 19.000 -0.041 0.000 0.806 264 A HN 0.887 nan 8.150 nan 0.000 0.451 265 D N -0.795 119.456 120.400 -0.248 0.000 2.149 265 D HA -0.081 4.560 4.640 0.002 0.000 0.201 265 D C 2.223 178.440 176.300 -0.138 0.000 0.972 265 D CA 1.097 54.971 54.000 -0.211 0.000 0.835 265 D CB -0.206 40.517 40.800 -0.130 0.000 0.966 265 D HN 0.573 nan 8.370 nan 0.000 0.476 266 Q N -0.346 119.395 119.800 -0.099 0.000 2.124 266 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 266 Q C 2.007 178.044 176.000 0.062 0.000 0.977 266 Q CA 0.574 56.401 55.803 0.039 0.000 0.850 266 Q CB -0.051 28.703 28.738 0.027 0.000 0.901 266 Q HN 0.221 nan 8.270 nan 0.000 0.429 267 L N 0.983 122.184 121.223 -0.037 0.000 1.976 267 L HA -0.207 4.134 4.340 0.002 0.000 0.209 267 L C 2.432 179.293 176.870 -0.015 0.000 1.071 267 L CA 1.839 56.739 54.840 0.101 0.000 0.746 267 L CB -0.482 41.700 42.059 0.206 0.000 0.890 267 L HN 0.061 nan 8.230 nan 0.000 0.432 268 R N -1.309 118.878 120.500 -0.523 0.000 2.103 268 R HA -0.282 4.059 4.340 0.002 0.000 0.242 268 R C 2.451 178.634 176.300 -0.195 0.000 1.142 268 R CA 2.256 57.757 56.100 -0.999 0.000 0.960 268 R CB -0.734 28.652 30.300 -1.523 0.000 0.858 268 R HN 0.458 nan 8.270 nan 0.000 0.439 269 F N 1.007 120.829 119.950 -0.213 0.000 2.161 269 F HA -0.197 4.331 4.527 0.002 0.000 0.300 269 F C 2.165 177.945 175.800 -0.033 0.000 1.089 269 F CA 1.827 59.751 58.000 -0.126 0.000 1.282 269 F CB -0.034 38.863 39.000 -0.172 0.000 1.010 269 F HN 0.019 nan 8.300 nan 0.000 0.485 270 S N -0.449 115.240 115.700 -0.018 0.000 2.368 270 S HA -0.184 4.287 4.470 0.002 0.000 0.224 270 S C 1.637 176.226 174.600 -0.019 0.000 1.029 270 S CA 1.199 59.373 58.200 -0.043 0.000 0.988 270 S CB -0.714 62.556 63.200 0.116 0.000 0.838 270 S HN 0.429 nan 8.310 nan 0.000 0.462 271 Y N 1.890 122.171 120.300 -0.031 0.000 2.053 271 Y HA -0.152 4.399 4.550 0.002 0.000 0.277 271 Y C 2.340 178.122 175.900 -0.197 0.000 1.159 271 Y CA 0.916 59.031 58.100 0.026 0.000 1.125 271 Y CB -0.762 37.910 38.460 0.352 0.000 0.969 271 Y HN 0.149 nan 8.280 nan 0.000 0.492 272 L N -0.836 120.316 121.223 -0.118 0.000 2.021 272 L HA -0.349 3.992 4.340 0.002 0.000 0.215 272 L C 2.495 179.155 176.870 -0.350 0.000 1.074 272 L CA 1.806 56.434 54.840 -0.354 0.000 0.760 272 L CB -0.848 41.045 42.059 -0.277 0.000 0.889 272 L HN 0.352 nan 8.230 nan 0.000 0.433 273 A N -1.016 121.542 122.820 -0.437 0.000 1.902 273 A HA -0.163 4.158 4.320 0.002 0.000 0.217 273 A C 2.189 179.637 177.584 -0.227 0.000 1.181 273 A CA 1.826 53.637 52.037 -0.378 0.000 0.623 273 A CB -0.726 18.020 19.000 -0.424 0.000 0.818 273 A HN 0.315 nan 8.150 nan 0.000 0.443 274 V N 0.011 119.811 119.914 -0.189 0.000 2.307 274 V HA -0.245 3.876 4.120 0.002 0.000 0.245 274 V C 2.419 178.433 176.094 -0.134 0.000 1.045 274 V CA 1.990 64.207 62.300 -0.138 0.000 1.024 274 V CB -0.685 31.058 31.823 -0.134 0.000 0.651 274 V HN 0.564 nan 8.190 nan 0.000 0.449 275 I N -0.192 120.281 120.570 -0.162 0.000 2.163 275 I HA -0.208 3.963 4.170 0.002 0.000 0.243 275 I C 2.614 178.647 176.117 -0.141 0.000 1.085 275 I CA 1.508 62.715 61.300 -0.155 0.000 1.347 275 I CB -0.392 37.468 38.000 -0.233 0.000 1.044 275 I HN 0.306 nan 8.210 nan 0.000 0.408 276 E N 0.633 120.729 120.200 -0.173 0.000 2.208 276 E HA -0.094 4.257 4.350 0.002 0.000 0.193 276 E C 2.257 178.784 176.600 -0.121 0.000 0.988 276 E CA 1.161 57.475 56.400 -0.142 0.000 0.828 276 E CB -0.325 29.270 29.700 -0.174 0.000 0.763 276 E HN 0.583 nan 8.360 nan 0.000 0.478 277 G N 1.362 110.072 108.800 -0.151 0.000 2.394 277 G HA2 -0.157 3.804 3.960 0.002 0.000 0.215 277 G HA3 -0.157 3.804 3.960 0.002 0.000 0.215 277 G C 1.751 176.607 174.900 -0.074 0.000 1.165 277 G CA 0.950 45.952 45.100 -0.164 0.000 0.784 277 G HN 0.361 nan 8.290 nan 0.000 0.535 278 A N 0.926 123.714 122.820 -0.054 0.000 1.902 278 A HA 0.016 4.337 4.320 0.002 0.000 0.217 278 A C 2.283 179.861 177.584 -0.010 0.000 1.181 278 A CA 1.818 53.842 52.037 -0.022 0.000 0.623 278 A CB -0.315 18.667 19.000 -0.031 0.000 0.818 278 A HN 0.346 nan 8.150 nan 0.000 0.443 279 K N -1.698 118.689 120.400 -0.022 0.000 2.148 279 K HA -0.093 4.228 4.320 0.002 0.000 0.204 279 K C 1.734 178.326 176.600 -0.013 0.000 1.050 279 K CA 1.375 57.648 56.287 -0.023 0.000 0.942 279 K CB -0.280 32.199 32.500 -0.035 0.000 0.724 279 K HN 0.558 nan 8.250 nan 0.000 0.446 280 F N 1.641 121.507 119.950 -0.140 0.000 2.128 280 F HA -0.091 4.437 4.527 0.002 0.000 0.295 280 F C 1.960 177.688 175.800 -0.120 0.000 1.100 280 F CA 1.071 58.978 58.000 -0.154 0.000 1.260 280 F CB -0.011 38.833 39.000 -0.259 0.000 1.009 280 F HN -0.136 nan 8.300 nan 0.000 0.476 281 I N 0.065 120.722 120.570 0.146 0.000 2.567 281 I HA -0.278 3.893 4.170 0.002 0.000 0.257 281 I C 1.231 177.357 176.117 0.015 0.000 1.184 281 I CA 0.865 62.222 61.300 0.096 0.000 1.451 281 I CB -0.162 37.887 38.000 0.080 0.000 1.089 281 I HN 0.230 nan 8.210 nan 0.000 0.441 282 M N 0.304 119.889 119.600 -0.025 0.000 2.404 282 M HA 0.294 4.775 4.480 0.002 0.000 0.271 282 M C 0.945 177.199 176.300 -0.076 0.000 1.128 282 M CA 0.145 55.422 55.300 -0.039 0.000 0.982 282 M CB -0.704 31.880 32.600 -0.026 0.000 1.445 282 M HN 0.199 nan 8.290 nan 0.000 0.495 291 W N 2.962 124.355 121.300 0.155 0.000 2.324 291 W HA 0.327 4.987 4.660 0.001 0.000 0.316 291 W C 0.380 176.958 176.519 0.098 0.000 0.927 291 W CA -0.059 57.348 57.345 0.104 0.000 1.438 291 W CB 1.007 30.480 29.460 0.022 0.000 1.085 291 W HN 0.422 nan 8.180 nan 0.000 0.532 292 K N 0.731 121.320 120.400 0.315 0.000 2.625 292 K HA 0.255 4.576 4.320 0.002 0.000 0.284 292 K C -1.250 175.432 176.600 0.136 0.000 0.984 292 K CA -0.639 55.777 56.287 0.215 0.000 0.865 292 K CB 1.176 33.820 32.500 0.240 0.000 1.468 292 K HN -0.251 nan 8.250 nan 0.000 0.407 293 E N 2.328 122.575 120.200 0.079 0.000 2.417 293 E HA -0.012 4.339 4.350 0.002 0.000 0.261 293 E C 0.696 177.277 176.600 -0.031 0.000 1.000 293 E CA -0.082 56.333 56.400 0.026 0.000 0.919 293 E CB 0.489 30.198 29.700 0.015 0.000 0.955 293 E HN 0.513 nan 8.360 nan 0.000 0.455 294 L N 2.457 123.658 121.223 -0.037 0.000 2.450 294 L HA -0.132 4.209 4.340 0.002 0.000 0.225 294 L C 0.139 176.882 176.870 -0.211 0.000 1.145 294 L CA 1.151 55.940 54.840 -0.085 0.000 0.801 294 L CB -0.278 41.768 42.059 -0.021 0.000 0.924 294 L HN 0.343 nan 8.230 nan 0.000 0.447 295 S N -0.309 115.290 115.700 -0.168 0.000 2.566 295 S HA 0.015 4.486 4.470 0.002 0.000 0.280 295 S C 0.285 174.642 174.600 -0.405 0.000 1.343 295 S CA -0.023 58.077 58.200 -0.167 0.000 1.036 295 S CB 0.035 63.200 63.200 -0.059 0.000 0.866 295 S HN 0.358 nan 8.310 nan 0.000 0.526 296 H N 0.952 120.040 119.070 0.030 0.000 2.716 296 H HA 0.130 4.687 4.556 0.002 0.000 0.230 296 H C 0.698 176.041 175.328 0.025 0.000 1.401 296 H CA -0.108 55.957 56.048 0.028 0.000 1.168 296 H CB 0.072 29.846 29.762 0.020 0.000 1.935 296 H HN 0.804 nan 8.280 nan 0.000 0.538 297 E N -0.401 119.851 120.200 0.086 0.000 2.204 297 E HA -0.084 4.267 4.350 0.002 0.000 0.194 297 E C -0.111 176.527 176.600 0.063 0.000 0.989 297 E CA 0.537 56.975 56.400 0.064 0.000 0.824 297 E CB 0.341 30.066 29.700 0.041 0.000 0.756 297 E HN 0.281 nan 8.360 nan 0.000 0.477 298 D N 0.000 120.443 120.400 0.071 0.000 6.856 298 D HA 0.000 4.641 4.640 0.002 0.000 0.175 298 D CA 0.000 54.036 54.000 0.059 0.000 0.868 298 D CB 0.000 40.834 40.800 0.057 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683