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 3pvb_1_A DATA FIRST_RESID 6 DATA SEQUENCE AKKGXEQESV KEFLAKAKED FLKKWETPSQ NTAQLDQFDR IKTLGTGSFG DATA SEQUENCE RVMLVKHKES GNHYAMKILD KQKVVKLKQI EHTLNEKRIL QAVNFPFLVK DATA SEQUENCE LEFSFKDNSN LYMVMEYVAG GEMFSHLRRI GRFXEPHARF YAAQIVLTFE DATA SEQUENCE YLHSLDLIYR DLKPENLLID QQGYIQVTDF GFAKRVKGRT WXLCGTPEYL DATA SEQUENCE APEIILSKGY NKAVDWWALG VLIYEMAAGY PPFFADQPIQ IYEKIVSGKV DATA SEQUENCE RFPSHFSSDL KDLLRNLLQV DLTKRFGNLK NGVNDIKNHK WFATTDWIAI DATA SEQUENCE YQRKVEAPFI PKFKGPGDTS NFDDYEEEEI RVXINEKCGK EFTEF 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.590 177.584 0.011 0.000 1.274 6 A CA 0.000 52.042 52.037 0.009 0.000 0.836 6 A CB 0.000 19.005 19.000 0.008 0.000 0.831 7 K N 0.142 120.549 120.400 0.012 0.000 1.492 7 K HA 0.536 4.856 4.320 -0.000 0.000 0.105 7 K C 1.682 178.291 176.600 0.015 0.000 2.196 7 K CA 1.542 57.838 56.287 0.014 0.000 0.954 7 K CB -2.066 30.444 32.500 0.016 0.000 2.370 7 K HN 2.220 nan 8.250 nan 0.000 0.332 8 K N 0.110 120.518 120.400 0.013 0.000 2.184 8 K HA -0.050 4.270 4.320 -0.000 0.000 0.216 8 K C 1.917 178.526 176.600 0.015 0.000 0.756 8 K CA 3.112 59.407 56.287 0.013 0.000 0.992 8 K CB -1.686 30.820 32.500 0.010 0.000 0.669 8 K HN 2.044 nan 8.250 nan 0.000 0.758 12 Q N 0.749 120.548 119.800 -0.001 0.000 1.994 12 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 12 Q C 2.013 178.010 176.000 -0.004 0.000 0.976 12 Q CA 1.726 57.524 55.803 -0.009 0.000 0.828 12 Q CB -0.575 28.157 28.738 -0.010 0.000 0.894 12 Q HN 0.404 nan 8.270 nan 0.000 0.432 13 E N 0.328 120.529 120.200 0.003 0.000 2.204 13 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 13 E C 2.264 178.875 176.600 0.019 0.000 0.989 13 E CA 1.136 57.542 56.400 0.009 0.000 0.824 13 E CB -0.234 29.471 29.700 0.009 0.000 0.756 13 E HN 0.593 nan 8.360 nan 0.000 0.477 14 S N -0.154 115.555 115.700 0.016 0.000 2.374 14 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 14 S C 2.023 176.649 174.600 0.044 0.000 1.037 14 S CA 1.369 59.580 58.200 0.019 0.000 1.024 14 S CB -0.021 63.175 63.200 -0.007 0.000 0.861 14 S HN 0.078 nan 8.310 nan 0.000 0.456 15 V N 1.703 121.637 119.914 0.033 0.000 2.255 15 V HA -0.055 4.065 4.120 -0.000 0.000 0.243 15 V C 2.869 179.027 176.094 0.107 0.000 1.038 15 V CA 2.180 64.530 62.300 0.083 0.000 1.008 15 V CB -1.460 30.381 31.823 0.029 0.000 0.645 15 V HN 0.640 nan 8.190 nan 0.000 0.449 16 K N 0.401 120.827 120.400 0.043 0.000 2.071 16 K HA -0.367 3.953 4.320 -0.000 0.000 0.217 16 K C 1.901 178.515 176.600 0.023 0.000 1.054 16 K CA 2.570 58.868 56.287 0.019 0.000 0.937 16 K CB -1.216 31.286 32.500 0.003 0.000 0.719 16 K HN 0.748 nan 8.250 nan 0.000 0.454 17 E N -1.094 119.131 120.200 0.042 0.000 2.012 17 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 17 E C 2.031 178.665 176.600 0.057 0.000 1.007 17 E CA 1.276 57.701 56.400 0.042 0.000 0.816 17 E CB -0.376 29.357 29.700 0.054 0.000 0.762 17 E HN 0.609 nan 8.360 nan 0.000 0.451 18 F N 1.936 121.877 119.950 -0.016 0.000 2.063 18 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 18 F C 2.099 177.918 175.800 0.032 0.000 1.109 18 F CA 1.493 59.493 58.000 0.002 0.000 1.212 18 F CB -0.287 38.680 39.000 -0.055 0.000 0.973 18 F HN -0.062 nan 8.300 nan 0.000 0.480 19 L N 0.144 121.275 121.223 -0.153 0.000 2.013 19 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 19 L C 2.875 179.565 176.870 -0.300 0.000 1.073 19 L CA 1.434 56.097 54.840 -0.296 0.000 0.753 19 L CB -1.137 40.897 42.059 -0.042 0.000 0.890 19 L HN 0.392 nan 8.230 nan 0.000 0.432 20 A N -0.292 122.429 122.820 -0.166 0.000 1.908 20 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 20 A C 2.375 179.877 177.584 -0.135 0.000 1.181 20 A CA 2.078 54.041 52.037 -0.124 0.000 0.627 20 A CB -0.485 18.475 19.000 -0.065 0.000 0.818 20 A HN 0.357 nan 8.150 nan 0.000 0.445 21 K N -0.360 119.949 120.400 -0.152 0.000 2.057 21 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 21 K C 2.194 178.706 176.600 -0.148 0.000 1.049 21 K CA 1.190 57.410 56.287 -0.111 0.000 0.931 21 K CB -0.359 32.100 32.500 -0.068 0.000 0.714 21 K HN 0.362 nan 8.250 nan 0.000 0.440 22 A N 1.704 124.328 122.820 -0.327 0.000 1.892 22 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 22 A C 2.026 179.531 177.584 -0.131 0.000 1.188 22 A CA 2.221 54.104 52.037 -0.257 0.000 0.631 22 A CB -0.607 18.103 19.000 -0.483 0.000 0.822 22 A HN 0.337 nan 8.150 nan 0.000 0.447 23 K N 0.042 120.335 120.400 -0.178 0.000 2.074 23 K HA -0.182 4.137 4.320 -0.000 0.000 0.209 23 K C 1.926 178.542 176.600 0.026 0.000 1.048 23 K CA 1.981 58.212 56.287 -0.093 0.000 0.926 23 K CB -0.217 32.216 32.500 -0.112 0.000 0.713 23 K HN 0.557 nan 8.250 nan 0.000 0.444 24 E N 0.774 120.972 120.200 -0.003 0.000 2.001 24 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 24 E C 1.849 178.478 176.600 0.048 0.000 1.002 24 E CA 1.605 58.017 56.400 0.020 0.000 0.819 24 E CB -0.616 29.085 29.700 0.003 0.000 0.769 24 E HN 0.387 nan 8.360 nan 0.000 0.454 25 D N 0.566 120.998 120.400 0.054 0.000 2.170 25 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 25 D C 1.713 178.076 176.300 0.104 0.000 1.004 25 D CA 0.924 54.970 54.000 0.077 0.000 0.860 25 D CB -0.625 40.234 40.800 0.099 0.000 0.931 25 D HN 0.126 nan 8.370 nan 0.000 0.448 26 F N 1.214 121.174 119.950 0.017 0.000 2.065 26 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 26 F C 2.059 177.905 175.800 0.076 0.000 1.112 26 F CA 1.132 59.154 58.000 0.036 0.000 1.212 26 F CB -0.356 38.604 39.000 -0.067 0.000 0.975 26 F HN -0.090 nan 8.300 nan 0.000 0.476 27 L N 0.961 122.098 121.223 -0.142 0.000 2.127 27 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 27 L C 2.471 179.267 176.870 -0.124 0.000 1.089 27 L CA 2.066 56.805 54.840 -0.168 0.000 0.757 27 L CB -1.438 40.616 42.059 -0.008 0.000 0.899 27 L HN 0.338 nan 8.230 nan 0.000 0.434 28 K N 0.446 120.803 120.400 -0.071 0.000 2.103 28 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 28 K C 1.789 178.351 176.600 -0.063 0.000 1.048 28 K CA 1.504 57.765 56.287 -0.043 0.000 0.930 28 K CB 0.157 32.652 32.500 -0.009 0.000 0.716 28 K HN 0.327 nan 8.250 nan 0.000 0.444 29 K N -0.965 119.378 120.400 -0.095 0.000 2.354 29 K HA -0.028 4.291 4.320 -0.000 0.000 0.194 29 K C 1.642 178.166 176.600 -0.127 0.000 1.045 29 K CA 0.023 56.259 56.287 -0.085 0.000 1.026 29 K CB -0.058 32.426 32.500 -0.026 0.000 0.866 29 K HN 0.301 nan 8.250 nan 0.000 0.530 30 W N 2.808 123.808 121.300 -0.499 0.000 2.468 30 W HA -0.102 4.558 4.660 -0.000 0.000 0.262 30 W C 0.201 176.572 176.519 -0.248 0.000 1.241 30 W CA 1.352 58.393 57.345 -0.506 0.000 1.232 30 W CB 0.401 29.297 29.460 -0.941 0.000 1.124 30 W HN 0.117 nan 8.180 nan 0.000 0.597 31 E N -0.676 119.393 120.200 -0.218 0.000 2.676 31 E HA 0.004 4.354 4.350 -0.000 0.000 0.222 31 E C 0.118 176.620 176.600 -0.165 0.000 0.968 31 E CA 0.119 56.379 56.400 -0.234 0.000 1.090 31 E CB 0.664 30.294 29.700 -0.118 0.000 1.066 31 E HN -0.051 nan 8.360 nan 0.000 0.496 32 T N 1.145 115.614 114.554 -0.141 0.000 2.832 32 T HA 0.311 4.660 4.350 -0.000 0.000 0.313 32 T C -1.888 172.747 174.700 -0.109 0.000 1.035 32 T CA -1.917 60.124 62.100 -0.098 0.000 0.950 32 T CB 0.865 69.695 68.868 -0.064 0.000 0.984 32 T HN -0.161 nan 8.240 nan 0.000 0.486 33 P HA 0.081 nan 4.420 nan 0.000 0.269 33 P C -0.309 176.946 177.300 -0.075 0.000 1.200 33 P CA -0.100 62.936 63.100 -0.108 0.000 0.779 33 P CB 0.564 32.215 31.700 -0.083 0.000 0.841 34 S N 0.508 116.160 115.700 -0.080 0.000 2.381 34 S HA 0.235 4.705 4.470 -0.000 0.000 0.193 34 S C -0.989 173.591 174.600 -0.034 0.000 1.287 34 S CA -0.584 57.591 58.200 -0.042 0.000 1.199 34 S CB -0.152 63.021 63.200 -0.046 0.000 1.214 34 S HN 0.415 nan 8.310 nan 0.000 0.444 35 Q N 2.399 122.205 119.800 0.011 0.000 2.333 35 Q HA 0.511 4.851 4.340 -0.000 0.000 0.267 35 Q C -0.601 175.468 176.000 0.116 0.000 1.012 35 Q CA -0.825 55.013 55.803 0.059 0.000 0.824 35 Q CB 1.372 30.146 28.738 0.060 0.000 1.290 35 Q HN 0.795 nan 8.270 nan 0.000 0.449 36 N N 1.522 120.340 118.700 0.198 0.000 2.537 36 N HA -0.159 4.581 4.740 -0.000 0.000 0.286 36 N C -0.537 175.072 175.510 0.164 0.000 1.245 36 N CA 0.328 53.515 53.050 0.229 0.000 0.704 36 N CB -0.380 38.207 38.487 0.168 0.000 0.910 36 N HN 0.629 nan 8.380 nan 0.000 0.542 37 T N -0.949 113.740 114.554 0.224 0.000 3.086 37 T HA 0.461 4.810 4.350 -0.000 0.000 0.250 37 T C 0.868 175.588 174.700 0.033 0.000 1.074 37 T CA 0.681 62.873 62.100 0.153 0.000 0.988 37 T CB 0.549 69.580 68.868 0.271 0.000 0.988 37 T HN 0.731 nan 8.240 nan 0.000 0.530 38 A N 1.211 124.065 122.820 0.057 0.000 4.928 38 A HA 0.759 5.079 4.320 -0.000 0.000 0.242 38 A C -1.673 175.638 177.584 -0.455 0.000 0.976 38 A CA -0.822 51.089 52.037 -0.210 0.000 0.612 38 A CB 0.836 19.720 19.000 -0.194 0.000 1.867 38 A HN 0.276 nan 8.150 nan 0.000 0.907 39 Q N -1.721 117.476 119.800 -1.006 0.000 2.900 39 Q HA 0.377 4.717 4.340 -0.000 0.000 0.297 39 Q C -0.737 174.600 176.000 -1.104 0.000 0.889 39 Q CA -0.857 54.242 55.803 -1.173 0.000 0.777 39 Q CB 0.340 28.804 28.738 -0.456 0.000 1.518 39 Q HN 0.809 nan 8.270 nan 0.000 0.430 40 L N 1.535 122.369 121.223 -0.648 0.000 1.989 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 40 L C 1.324 178.111 176.870 -0.138 0.000 1.071 40 L CA 2.672 57.369 54.840 -0.238 0.000 0.749 40 L CB -1.511 40.441 42.059 -0.178 0.000 0.890 40 L HN 0.849 nan 8.230 nan 0.000 0.431 41 D N -0.024 120.253 120.400 -0.205 0.000 2.268 41 D HA -0.292 4.348 4.640 -0.000 0.000 0.189 41 D C 2.050 178.197 176.300 -0.254 0.000 1.010 41 D CA 1.884 55.770 54.000 -0.190 0.000 0.862 41 D CB -0.528 40.157 40.800 -0.192 0.000 0.943 41 D HN 0.581 nan 8.370 nan 0.000 0.451 42 Q N -0.001 119.511 119.800 -0.479 0.000 2.541 42 Q HA -0.077 4.262 4.340 -0.000 0.000 0.215 42 Q C -0.170 175.290 176.000 -0.900 0.000 0.977 42 Q CA 0.566 55.949 55.803 -0.700 0.000 0.934 42 Q CB -0.336 27.869 28.738 -0.887 0.000 0.988 42 Q HN 0.285 nan 8.270 nan 0.000 0.521 43 F N 0.754 120.567 119.950 -0.227 0.000 2.532 43 F HA 0.426 4.953 4.527 -0.000 0.000 0.321 43 F C -0.141 175.624 175.800 -0.057 0.000 1.089 43 F CA -1.411 56.513 58.000 -0.125 0.000 0.926 43 F CB 1.665 40.606 39.000 -0.097 0.000 1.168 43 F HN -0.212 nan 8.300 nan 0.000 0.459 44 D N 2.124 122.625 120.400 0.168 0.000 2.453 44 D HA 0.249 4.889 4.640 -0.000 0.000 0.238 44 D C -0.372 175.984 176.300 0.094 0.000 1.088 44 D CA -0.631 53.425 54.000 0.094 0.000 0.854 44 D CB 1.069 41.899 40.800 0.049 0.000 1.076 44 D HN 0.413 nan 8.370 nan 0.000 0.533 45 R N 2.797 123.352 120.500 0.091 0.000 2.473 45 R HA 0.110 4.450 4.340 -0.000 0.000 0.315 45 R C 1.217 177.555 176.300 0.065 0.000 0.972 45 R CA 0.323 56.471 56.100 0.080 0.000 1.047 45 R CB 0.940 31.287 30.300 0.079 0.000 0.932 45 R HN 0.499 nan 8.270 nan 0.000 0.411 46 I N 1.195 121.801 120.570 0.060 0.000 2.729 46 I HA 0.023 4.193 4.170 -0.000 0.000 0.256 46 I C 1.004 177.157 176.117 0.059 0.000 1.115 46 I CA 0.746 62.079 61.300 0.056 0.000 1.446 46 I CB 0.235 38.270 38.000 0.059 0.000 1.176 46 I HN 0.502 nan 8.210 nan 0.000 0.446 47 K N -0.691 119.746 120.400 0.061 0.000 2.428 47 K HA 0.369 4.689 4.320 -0.000 0.000 0.279 47 K C -1.253 175.402 176.600 0.093 0.000 1.041 47 K CA -0.519 55.814 56.287 0.076 0.000 0.887 47 K CB 2.317 34.863 32.500 0.076 0.000 1.535 47 K HN -0.263 nan 8.250 nan 0.000 0.417 48 T N 1.788 116.423 114.554 0.136 0.000 2.797 48 T HA 0.370 4.720 4.350 -0.000 0.000 0.279 48 T C 0.821 175.678 174.700 0.262 0.000 0.991 48 T CA -0.519 61.686 62.100 0.174 0.000 0.979 48 T CB 0.971 69.960 68.868 0.201 0.000 0.943 48 T HN 0.423 nan 8.240 nan 0.000 0.444 49 L N 1.941 123.288 121.223 0.206 0.000 2.354 49 L HA 0.459 4.799 4.340 -0.000 0.000 0.212 49 L C 1.268 178.457 176.870 0.531 0.000 1.091 49 L CA -0.008 54.992 54.840 0.266 0.000 0.828 49 L CB 0.134 42.153 42.059 -0.067 0.000 0.973 49 L HN 0.792 nan 8.230 nan 0.000 0.461 50 G N -0.604 108.318 108.800 0.204 0.000 2.377 50 G HA2 0.395 4.355 3.960 -0.000 0.000 0.297 50 G HA3 0.395 4.355 3.960 -0.000 0.000 0.297 50 G C -1.168 173.556 174.900 -0.293 0.000 1.547 50 G CA -0.008 45.015 45.100 -0.127 0.000 0.833 50 G HN -0.085 nan 8.290 nan 0.000 0.583 51 T N -1.814 112.459 114.554 -0.468 0.000 2.887 51 T HA 0.947 5.297 4.350 -0.000 0.000 0.292 51 T C 0.415 175.010 174.700 -0.176 0.000 1.087 51 T CA 0.246 62.184 62.100 -0.269 0.000 1.009 51 T CB 2.020 70.701 68.868 -0.312 0.000 1.203 51 T HN 1.998 nan 8.240 nan 0.000 0.518 52 G N -0.272 108.469 108.800 -0.100 0.000 3.135 52 G HA2 0.500 4.460 3.960 -0.000 0.000 0.278 52 G HA3 0.500 4.460 3.960 -0.000 0.000 0.278 52 G C 0.417 175.231 174.900 -0.144 0.000 1.302 52 G CA -0.318 44.739 45.100 -0.072 0.000 0.880 52 G HN 0.693 nan 8.290 nan 0.000 0.574 53 S N -0.593 114.955 115.700 -0.253 0.000 2.555 53 S HA 0.101 4.571 4.470 -0.000 0.000 0.230 53 S C 0.879 174.888 174.600 -0.984 0.000 0.978 53 S CA 1.166 58.971 58.200 -0.660 0.000 0.934 53 S CB -0.255 62.413 63.200 -0.886 0.000 0.766 53 S HN 0.428 nan 8.310 nan 0.000 0.533 54 F N -0.465 119.500 119.950 0.024 0.000 2.675 54 F HA 0.414 4.941 4.527 -0.000 0.000 0.315 54 F C 1.403 177.204 175.800 0.002 0.000 0.888 54 F CA -0.342 57.677 58.000 0.032 0.000 1.100 54 F CB -0.488 38.563 39.000 0.085 0.000 0.908 54 F HN 0.129 nan 8.300 nan 0.000 0.657 55 G N 0.373 109.288 108.800 0.191 0.000 2.828 55 G HA2 0.784 4.744 3.960 -0.000 0.000 0.244 55 G HA3 0.784 4.744 3.960 -0.000 0.000 0.244 55 G C -1.120 173.787 174.900 0.012 0.000 1.365 55 G CA -0.121 45.030 45.100 0.085 0.000 1.041 55 G HN 0.371 nan 8.290 nan 0.000 0.560 56 R N -2.054 118.447 120.500 0.001 0.000 2.594 56 R HA 0.629 4.969 4.340 -0.000 0.000 0.265 56 R C -1.754 174.552 176.300 0.010 0.000 1.070 56 R CA -0.463 55.626 56.100 -0.019 0.000 0.909 56 R CB 1.272 31.560 30.300 -0.019 0.000 1.243 56 R HN 1.105 nan 8.270 nan 0.000 0.455 57 V N 4.293 124.219 119.914 0.020 0.000 2.327 57 V HA 0.418 4.538 4.120 -0.000 0.000 0.272 57 V C 0.427 176.561 176.094 0.068 0.000 1.019 57 V CA -0.553 61.779 62.300 0.054 0.000 0.814 57 V CB 0.708 32.577 31.823 0.077 0.000 1.040 57 V HN 0.932 nan 8.190 nan 0.000 0.440 58 M N 2.836 122.477 119.600 0.068 0.000 2.036 58 M HA 0.358 4.838 4.480 -0.000 0.000 0.276 58 M C 0.379 176.722 176.300 0.071 0.000 1.262 58 M CA 0.093 55.438 55.300 0.075 0.000 1.097 58 M CB 0.784 33.430 32.600 0.076 0.000 1.386 58 M HN 0.401 nan 8.290 nan 0.000 0.482 59 L N 2.302 123.558 121.223 0.055 0.000 3.030 59 L HA 0.263 4.603 4.340 -0.000 0.000 0.252 59 L C -0.376 176.521 176.870 0.045 0.000 1.316 59 L CA -0.816 54.038 54.840 0.022 0.000 0.975 59 L CB 0.361 42.381 42.059 -0.065 0.000 1.357 59 L HN 0.532 nan 8.230 nan 0.000 0.534 60 V N -0.788 119.173 119.914 0.079 0.000 2.788 60 V HA 0.086 4.205 4.120 -0.000 0.000 0.307 60 V C 0.050 176.235 176.094 0.153 0.000 1.069 60 V CA -0.125 62.241 62.300 0.109 0.000 1.173 60 V CB 0.811 32.680 31.823 0.077 0.000 0.925 60 V HN 0.573 nan 8.190 nan 0.000 0.492 61 K N 2.944 123.407 120.400 0.105 0.000 2.259 61 K HA 0.348 4.668 4.320 -0.000 0.000 0.252 61 K C -0.484 176.311 176.600 0.326 0.000 0.936 61 K CA -0.922 55.365 56.287 0.001 0.000 0.810 61 K CB 1.114 33.390 32.500 -0.373 0.000 1.143 61 K HN 1.015 nan 8.250 nan 0.000 0.427 62 H N 3.439 122.730 119.070 0.367 0.000 2.683 62 H HA 0.093 4.649 4.556 -0.000 0.000 0.339 62 H C 0.366 175.695 175.328 0.003 0.000 1.081 62 H CA 0.784 56.956 56.048 0.207 0.000 1.432 62 H CB 1.311 31.291 29.762 0.363 0.000 1.462 62 H HN 0.649 nan 8.280 nan 0.000 0.557 63 K N 3.003 123.538 120.400 0.225 0.000 1.965 63 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 63 K C 1.667 178.307 176.600 0.068 0.000 1.046 63 K CA 1.672 58.015 56.287 0.093 0.000 0.944 63 K CB -0.054 32.440 32.500 -0.010 0.000 0.726 63 K HN 0.752 nan 8.250 nan 0.000 0.441 64 E N 0.795 121.014 120.200 0.032 0.000 2.416 64 E HA -0.005 4.344 4.350 -0.000 0.000 0.189 64 E C 1.279 177.769 176.600 -0.183 0.000 1.091 64 E CA 0.708 57.053 56.400 -0.092 0.000 0.889 64 E CB -0.026 29.606 29.700 -0.114 0.000 1.015 64 E HN 0.252 nan 8.360 nan 0.000 0.479 65 S N -1.886 113.713 115.700 -0.169 0.000 2.727 65 S HA 0.397 4.866 4.470 -0.000 0.000 0.249 65 S C 1.919 176.532 174.600 0.022 0.000 1.079 65 S CA 1.412 59.536 58.200 -0.127 0.000 0.912 65 S CB 0.241 63.297 63.200 -0.240 0.000 0.861 65 S HN 1.454 nan 8.310 nan 0.000 0.484 66 G N 1.847 110.687 108.800 0.067 0.000 2.168 66 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 66 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 66 G C -0.175 174.780 174.900 0.091 0.000 0.997 66 G CA 0.549 45.689 45.100 0.067 0.000 0.708 66 G HN 0.617 nan 8.290 nan 0.000 0.520 67 N N -0.892 117.868 118.700 0.100 0.000 2.443 67 N HA 0.616 5.356 4.740 -0.000 0.000 0.293 67 N C -0.509 174.896 175.510 -0.174 0.000 1.159 67 N CA -0.850 52.220 53.050 0.033 0.000 0.904 67 N CB 0.801 39.273 38.487 -0.026 0.000 1.214 67 N HN 0.261 nan 8.380 nan 0.000 0.513 68 H N -0.177 118.671 119.070 -0.370 0.000 2.595 68 H HA 0.524 5.079 4.556 -0.000 0.000 0.346 68 H C -1.088 173.852 175.328 -0.646 0.000 1.181 68 H CA -0.023 55.812 56.048 -0.354 0.000 1.242 68 H CB 0.759 30.356 29.762 -0.274 0.000 1.652 68 H HN 0.438 nan 8.280 nan 0.000 0.548 69 Y N -1.616 118.818 120.300 0.223 0.000 2.656 69 Y HA 0.544 5.093 4.550 -0.000 0.000 0.334 69 Y C -0.748 175.247 175.900 0.159 0.000 1.179 69 Y CA -1.453 56.756 58.100 0.182 0.000 1.050 69 Y CB 1.234 39.727 38.460 0.056 0.000 1.308 69 Y HN 0.728 nan 8.280 nan 0.000 0.456 70 A N 2.522 125.532 122.820 0.316 0.000 2.280 70 A HA 0.607 4.926 4.320 -0.000 0.000 0.320 70 A C -0.534 177.118 177.584 0.114 0.000 1.366 70 A CA -0.509 51.657 52.037 0.214 0.000 0.938 70 A CB -0.000 19.113 19.000 0.190 0.000 1.157 70 A HN 0.805 nan 8.150 nan 0.000 0.536 71 M N 2.811 122.451 119.600 0.067 0.000 2.211 71 M HA 0.365 4.845 4.480 -0.000 0.000 0.356 71 M C -0.084 176.232 176.300 0.027 0.000 1.216 71 M CA -0.089 55.212 55.300 0.002 0.000 1.134 71 M CB 0.570 33.150 32.600 -0.034 0.000 1.564 71 M HN 0.569 nan 8.290 nan 0.000 0.463 72 K N 4.395 124.797 120.400 0.002 0.000 2.235 72 K HA 0.560 4.879 4.320 -0.000 0.000 0.266 72 K C -1.714 174.849 176.600 -0.062 0.000 0.980 72 K CA -0.457 55.830 56.287 -0.000 0.000 0.849 72 K CB 0.945 33.457 32.500 0.020 0.000 1.098 72 K HN 0.590 nan 8.250 nan 0.000 0.445 73 I N 4.438 124.964 120.570 -0.073 0.000 2.562 73 I HA 0.464 4.633 4.170 -0.000 0.000 0.301 73 I C -0.942 175.056 176.117 -0.199 0.000 1.003 73 I CA -0.530 60.648 61.300 -0.204 0.000 1.127 73 I CB 1.670 39.622 38.000 -0.080 0.000 1.304 73 I HN 0.506 nan 8.210 nan 0.000 0.446 74 L N 4.187 125.216 121.223 -0.324 0.000 2.516 74 L HA 0.301 4.641 4.340 -0.000 0.000 0.267 74 L C -0.951 175.751 176.870 -0.281 0.000 0.957 74 L CA -0.649 54.058 54.840 -0.222 0.000 0.860 74 L CB 1.903 43.855 42.059 -0.178 0.000 1.265 74 L HN 0.489 nan 8.230 nan 0.000 0.403 75 D N 3.235 123.528 120.400 -0.177 0.000 2.363 75 D HA 0.048 4.688 4.640 -0.000 0.000 0.263 75 D C 1.149 177.312 176.300 -0.228 0.000 1.258 75 D CA 0.654 54.548 54.000 -0.176 0.000 0.907 75 D CB 1.586 42.329 40.800 -0.095 0.000 1.107 75 D HN 0.662 nan 8.370 nan 0.000 0.495 76 K N 3.909 124.092 120.400 -0.361 0.000 2.144 76 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 76 K C 1.937 178.352 176.600 -0.309 0.000 1.047 76 K CA 1.930 57.876 56.287 -0.568 0.000 0.927 76 K CB -0.750 31.381 32.500 -0.614 0.000 0.716 76 K HN 0.696 nan 8.250 nan 0.000 0.454 77 Q N -0.816 118.884 119.800 -0.167 0.000 2.083 77 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 77 Q C 2.460 178.452 176.000 -0.014 0.000 0.969 77 Q CA 1.434 57.200 55.803 -0.063 0.000 0.838 77 Q CB -0.070 28.638 28.738 -0.050 0.000 0.900 77 Q HN 0.704 nan 8.270 nan 0.000 0.436 78 K N 0.841 121.228 120.400 -0.022 0.000 2.103 78 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 78 K C 1.943 178.587 176.600 0.073 0.000 1.048 78 K CA 1.164 57.463 56.287 0.020 0.000 0.930 78 K CB 0.009 32.516 32.500 0.011 0.000 0.716 78 K HN 0.001 nan 8.250 nan 0.000 0.444 79 V N 0.681 120.642 119.914 0.079 0.000 2.261 79 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 79 V C 2.355 178.546 176.094 0.161 0.000 1.047 79 V CA 1.765 64.159 62.300 0.157 0.000 1.015 79 V CB -0.255 31.704 31.823 0.227 0.000 0.642 79 V HN 0.191 nan 8.190 nan 0.000 0.446 80 V N 0.315 120.336 119.914 0.178 0.000 2.287 80 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 80 V C 2.937 179.079 176.094 0.080 0.000 1.053 80 V CA 2.684 65.067 62.300 0.138 0.000 1.027 80 V CB -1.448 30.462 31.823 0.145 0.000 0.646 80 V HN 0.684 nan 8.190 nan 0.000 0.447 81 K N 0.331 120.773 120.400 0.070 0.000 2.034 81 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 81 K C 1.817 178.454 176.600 0.061 0.000 1.051 81 K CA 2.354 58.672 56.287 0.053 0.000 0.931 81 K CB -1.235 31.291 32.500 0.042 0.000 0.715 81 K HN 0.592 nan 8.250 nan 0.000 0.446 82 L N 0.426 121.706 121.223 0.096 0.000 2.660 82 L HA 0.067 4.407 4.340 -0.000 0.000 0.238 82 L C -0.131 176.781 176.870 0.070 0.000 1.161 82 L CA -0.191 54.725 54.840 0.127 0.000 0.937 82 L CB -0.209 42.013 42.059 0.271 0.000 1.122 82 L HN 0.332 nan 8.230 nan 0.000 0.435 83 K N 0.760 121.176 120.400 0.027 0.000 3.077 83 K HA -0.209 4.111 4.320 -0.000 0.000 0.264 83 K C 0.381 176.906 176.600 -0.125 0.000 1.008 83 K CA 0.484 56.750 56.287 -0.035 0.000 0.740 83 K CB -1.218 31.256 32.500 -0.044 0.000 1.273 83 K HN 0.441 nan 8.250 nan 0.000 0.477 84 Q N -0.677 119.075 119.800 -0.080 0.000 2.172 84 Q HA 0.263 4.603 4.340 -0.000 0.000 0.217 84 Q C 1.821 177.790 176.000 -0.052 0.000 0.832 84 Q CA -0.123 55.584 55.803 -0.161 0.000 1.010 84 Q CB 0.269 28.942 28.738 -0.110 0.000 1.133 84 Q HN 0.464 nan 8.270 nan 0.000 0.489 85 I N 0.592 121.132 120.570 -0.051 0.000 2.068 85 I HA -0.361 3.809 4.170 -0.000 0.000 0.238 85 I C 2.421 178.469 176.117 -0.114 0.000 1.046 85 I CA 1.699 62.907 61.300 -0.152 0.000 1.306 85 I CB -0.205 37.659 38.000 -0.227 0.000 1.023 85 I HN 0.315 nan 8.210 nan 0.000 0.399 86 E N 0.685 120.856 120.200 -0.047 0.000 2.021 86 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 86 E C 2.239 178.929 176.600 0.151 0.000 1.015 86 E CA 1.830 58.256 56.400 0.043 0.000 0.824 86 E CB -0.221 29.536 29.700 0.096 0.000 0.762 86 E HN 0.577 nan 8.360 nan 0.000 0.454 87 H N -0.661 118.399 119.070 -0.017 0.000 2.321 87 H HA -0.133 4.423 4.556 -0.000 0.000 0.295 87 H C 2.326 177.705 175.328 0.084 0.000 1.102 87 H CA 1.542 57.605 56.048 0.024 0.000 1.266 87 H CB -0.192 29.542 29.762 -0.047 0.000 1.363 87 H HN 0.268 nan 8.280 nan 0.000 0.492 88 T N 1.632 116.313 114.554 0.211 0.000 2.622 88 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 88 T C 2.316 177.161 174.700 0.241 0.000 1.047 88 T CA 1.148 63.385 62.100 0.229 0.000 1.159 88 T CB -0.462 68.559 68.868 0.255 0.000 0.863 88 T HN 0.210 nan 8.240 nan 0.000 0.422 89 L N 1.021 122.344 121.223 0.167 0.000 2.129 89 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 89 L C 2.440 179.342 176.870 0.054 0.000 1.087 89 L CA 1.432 56.332 54.840 0.101 0.000 0.757 89 L CB -0.845 41.209 42.059 -0.008 0.000 0.896 89 L HN 0.397 nan 8.230 nan 0.000 0.434 90 N N -0.348 118.416 118.700 0.107 0.000 2.106 90 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 90 N C 1.787 177.408 175.510 0.185 0.000 1.029 90 N CA 1.042 54.179 53.050 0.145 0.000 0.848 90 N CB 0.024 38.608 38.487 0.162 0.000 1.007 90 N HN 0.374 nan 8.380 nan 0.000 0.423 91 E N 1.920 122.246 120.200 0.210 0.000 2.013 91 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 91 E C 2.003 178.661 176.600 0.097 0.000 1.018 91 E CA 1.364 57.900 56.400 0.228 0.000 0.834 91 E CB 0.024 29.873 29.700 0.248 0.000 0.770 91 E HN 0.036 nan 8.360 nan 0.000 0.459 92 K N 0.829 121.259 120.400 0.051 0.000 2.000 92 K HA -0.292 4.028 4.320 -0.000 0.000 0.218 92 K C 2.407 178.935 176.600 -0.119 0.000 1.053 92 K CA 2.128 58.362 56.287 -0.087 0.000 0.946 92 K CB -0.528 31.780 32.500 -0.319 0.000 0.723 92 K HN 0.138 nan 8.250 nan 0.000 0.446 93 R N 0.518 120.938 120.500 -0.134 0.000 2.143 93 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 93 R C 2.532 178.876 176.300 0.073 0.000 1.126 93 R CA 2.482 58.505 56.100 -0.129 0.000 0.927 93 R CB -0.515 29.636 30.300 -0.249 0.000 0.860 93 R HN 0.309 nan 8.270 nan 0.000 0.433 94 I N 0.737 121.461 120.570 0.257 0.000 2.194 94 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 94 I C 2.550 178.718 176.117 0.086 0.000 1.093 94 I CA 1.283 62.845 61.300 0.437 0.000 1.355 94 I CB -0.409 37.857 38.000 0.443 0.000 1.046 94 I HN 0.347 nan 8.210 nan 0.000 0.413 95 L N 0.641 121.743 121.223 -0.202 0.000 2.012 95 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 95 L C 2.884 179.661 176.870 -0.154 0.000 1.073 95 L CA 2.117 56.704 54.840 -0.420 0.000 0.748 95 L CB -0.369 41.456 42.059 -0.389 0.000 0.891 95 L HN 0.439 nan 8.230 nan 0.000 0.431 96 Q N -0.759 119.004 119.800 -0.063 0.000 2.119 96 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 96 Q C 2.037 178.078 176.000 0.069 0.000 0.972 96 Q CA 1.454 57.249 55.803 -0.012 0.000 0.847 96 Q CB -0.542 28.175 28.738 -0.036 0.000 0.903 96 Q HN 0.388 nan 8.270 nan 0.000 0.433 97 A N 1.940 124.857 122.820 0.162 0.000 1.845 97 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 97 A C 1.325 179.134 177.584 0.376 0.000 1.195 97 A CA 1.348 53.566 52.037 0.302 0.000 0.616 97 A CB -1.277 18.104 19.000 0.634 0.000 0.832 97 A HN 0.536 nan 8.150 nan 0.000 0.443 98 V N -1.095 119.046 119.914 0.377 0.000 2.843 98 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 98 V C -0.257 175.976 176.094 0.231 0.000 1.065 98 V CA -0.307 62.218 62.300 0.374 0.000 1.116 98 V CB 0.877 32.881 31.823 0.300 0.000 0.968 98 V HN 0.544 nan 8.190 nan 0.000 0.487 99 N N 2.826 121.675 118.700 0.248 0.000 2.478 99 N HA 0.504 5.244 4.740 -0.000 0.000 0.291 99 N C -1.931 173.610 175.510 0.052 0.000 1.090 99 N CA -0.283 52.843 53.050 0.126 0.000 0.911 99 N CB 2.006 40.593 38.487 0.166 0.000 1.546 99 N HN 0.795 nan 8.380 nan 0.000 0.500 100 F N 3.929 123.710 119.950 -0.281 0.000 2.713 100 F HA 0.559 5.086 4.527 -0.000 0.000 0.311 100 F C -1.849 173.708 175.800 -0.405 0.000 1.141 100 F CA -1.590 56.152 58.000 -0.430 0.000 0.939 100 F CB 1.433 39.982 39.000 -0.751 0.000 1.325 100 F HN 0.247 nan 8.300 nan 0.000 0.453 101 P HA -0.107 nan 4.420 nan 0.000 0.214 101 P C 0.082 177.014 177.300 -0.615 0.000 1.163 101 P CA 1.635 64.087 63.100 -1.081 0.000 0.883 101 P CB 0.000 30.641 31.700 -1.766 0.000 0.788 102 F N -0.230 119.550 119.950 -0.283 0.000 2.752 102 F HA 0.369 4.896 4.527 -0.000 0.000 0.332 102 F C 0.343 176.201 175.800 0.096 0.000 1.188 102 F CA -0.557 57.423 58.000 -0.034 0.000 1.296 102 F CB -1.139 37.876 39.000 0.026 0.000 1.526 102 F HN -0.165 nan 8.300 nan 0.000 0.576 103 L N 1.081 122.396 121.223 0.153 0.000 2.528 103 L HA 0.361 4.701 4.340 -0.000 0.000 0.267 103 L C -0.423 176.508 176.870 0.102 0.000 0.961 103 L CA -1.310 53.633 54.840 0.172 0.000 0.866 103 L CB 2.310 44.476 42.059 0.178 0.000 1.248 103 L HN 0.063 nan 8.230 nan 0.000 0.404 104 V N 0.041 120.023 119.914 0.115 0.000 2.681 104 V HA 0.161 4.281 4.120 -0.000 0.000 0.306 104 V C 0.530 176.639 176.094 0.024 0.000 1.077 104 V CA -0.165 62.176 62.300 0.068 0.000 1.224 104 V CB -0.102 31.771 31.823 0.082 0.000 0.879 104 V HN 0.846 nan 8.190 nan 0.000 0.494 105 K N 5.948 126.357 120.400 0.014 0.000 2.250 105 K HA 0.605 4.924 4.320 -0.000 0.000 0.285 105 K C -0.387 176.203 176.600 -0.017 0.000 1.097 105 K CA -0.250 56.036 56.287 -0.002 0.000 0.913 105 K CB 0.677 33.180 32.500 0.005 0.000 1.179 105 K HN 1.257 nan 8.250 nan 0.000 0.462 106 L N 2.073 123.270 121.223 -0.044 0.000 2.477 106 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 106 L C 0.958 177.771 176.870 -0.095 0.000 1.157 106 L CA -0.002 54.798 54.840 -0.065 0.000 0.889 106 L CB 0.858 42.872 42.059 -0.076 0.000 1.158 106 L HN 0.763 nan 8.230 nan 0.000 0.473 107 E N 5.244 125.316 120.200 -0.213 0.000 2.045 107 E HA 0.123 4.473 4.350 -0.000 0.000 0.190 107 E C -0.186 176.181 176.600 -0.388 0.000 0.968 107 E CA 1.124 57.246 56.400 -0.462 0.000 0.813 107 E CB -0.031 29.064 29.700 -1.008 0.000 0.780 107 E HN 0.623 nan 8.360 nan 0.000 0.455 108 F N -0.364 119.627 119.950 0.069 0.000 2.664 108 F HA 0.474 5.001 4.527 -0.000 0.000 0.329 108 F C -0.198 175.693 175.800 0.152 0.000 1.090 108 F CA -1.268 56.817 58.000 0.143 0.000 0.978 108 F CB 1.945 41.082 39.000 0.228 0.000 1.378 108 F HN -0.241 nan 8.300 nan 0.000 0.495 109 S N 0.804 116.785 115.700 0.469 0.000 2.563 109 S HA 0.768 5.238 4.470 -0.000 0.000 0.279 109 S C -1.481 173.417 174.600 0.496 0.000 1.155 109 S CA -0.776 57.600 58.200 0.295 0.000 0.928 109 S CB 1.122 64.412 63.200 0.151 0.000 1.107 109 S HN 0.714 nan 8.310 nan 0.000 0.462 110 F N 0.011 120.176 119.950 0.358 0.000 2.824 110 F HA 0.953 5.479 4.527 -0.000 0.000 0.330 110 F C -0.786 175.249 175.800 0.391 0.000 1.175 110 F CA -1.106 57.089 58.000 0.326 0.000 0.974 110 F CB 0.998 40.123 39.000 0.209 0.000 1.430 110 F HN 0.896 nan 8.300 nan 0.000 0.507 111 K N -0.481 120.201 120.400 0.469 0.000 2.568 111 K HA 0.666 4.986 4.320 -0.000 0.000 0.273 111 K C -2.468 174.280 176.600 0.246 0.000 0.951 111 K CA -0.845 55.583 56.287 0.234 0.000 0.854 111 K CB 2.794 35.292 32.500 -0.004 0.000 1.424 111 K HN 0.778 nan 8.250 nan 0.000 0.427 112 D N -0.269 120.234 120.400 0.172 0.000 2.636 112 D HA 0.280 4.919 4.640 -0.000 0.000 0.275 112 D C 0.185 176.497 176.300 0.021 0.000 1.130 112 D CA -0.782 53.297 54.000 0.132 0.000 1.031 112 D CB 0.377 41.301 40.800 0.207 0.000 1.451 112 D HN 0.479 nan 8.370 nan 0.000 0.505 113 N N -0.237 118.476 118.700 0.021 0.000 2.089 113 N HA -0.180 4.560 4.740 -0.000 0.000 0.198 113 N C 1.217 176.689 175.510 -0.062 0.000 1.017 113 N CA 1.915 54.956 53.050 -0.015 0.000 0.880 113 N CB -0.334 38.154 38.487 0.002 0.000 1.042 113 N HN 0.413 nan 8.380 nan 0.000 0.446 114 S N -0.141 115.528 115.700 -0.050 0.000 2.497 114 S HA 0.147 4.616 4.470 -0.000 0.000 0.218 114 S C 0.305 174.794 174.600 -0.186 0.000 1.023 114 S CA -0.152 57.991 58.200 -0.096 0.000 0.913 114 S CB 0.388 63.563 63.200 -0.043 0.000 0.800 114 S HN 0.412 nan 8.310 nan 0.000 0.505 115 N N -0.072 118.504 118.700 -0.206 0.000 3.038 115 N HA 0.646 5.386 4.740 -0.000 0.000 0.307 115 N C -1.502 173.627 175.510 -0.635 0.000 1.441 115 N CA -0.747 52.030 53.050 -0.455 0.000 0.772 115 N CB 0.868 38.995 38.487 -0.600 0.000 1.651 115 N HN -0.070 nan 8.380 nan 0.000 0.593 116 L N 0.563 121.231 121.223 -0.924 0.000 2.408 116 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 116 L C -1.558 174.700 176.870 -1.019 0.000 0.986 116 L CA -0.720 53.567 54.840 -0.920 0.000 0.820 116 L CB 1.331 42.779 42.059 -1.019 0.000 1.303 116 L HN 0.536 nan 8.230 nan 0.000 0.411 117 Y N 2.641 122.673 120.300 -0.447 0.000 2.391 117 Y HA 0.572 5.122 4.550 -0.000 0.000 0.341 117 Y C -0.021 175.603 175.900 -0.460 0.000 0.965 117 Y CA -0.756 56.971 58.100 -0.621 0.000 1.067 117 Y CB 2.263 39.877 38.460 -1.410 0.000 1.199 117 Y HN 0.412 nan 8.280 nan 0.000 0.450 118 M N 4.519 124.027 119.600 -0.153 0.000 1.998 118 M HA 0.262 4.742 4.480 -0.000 0.000 0.289 118 M C -0.947 175.302 176.300 -0.086 0.000 0.886 118 M CA -0.710 54.556 55.300 -0.058 0.000 0.853 118 M CB 1.431 34.047 32.600 0.028 0.000 1.462 118 M HN 0.497 nan 8.290 nan 0.000 0.375 119 V N 5.813 125.651 119.914 -0.127 0.000 2.439 119 V HA 0.459 4.579 4.120 -0.000 0.000 0.271 119 V C -0.146 175.853 176.094 -0.158 0.000 1.040 119 V CA -0.177 62.016 62.300 -0.179 0.000 1.002 119 V CB 0.464 32.064 31.823 -0.372 0.000 1.000 119 V HN 0.900 nan 8.190 nan 0.000 0.477 120 M N 3.644 123.225 119.600 -0.031 0.000 2.664 120 M HA 0.645 5.125 4.480 -0.000 0.000 0.314 120 M C -0.139 176.243 176.300 0.137 0.000 1.200 120 M CA -0.757 54.551 55.300 0.012 0.000 0.916 120 M CB 1.621 34.233 32.600 0.020 0.000 1.717 120 M HN 0.708 nan 8.290 nan 0.000 0.470 121 E N 2.046 122.323 120.200 0.128 0.000 2.406 121 E HA -0.028 4.322 4.350 -0.000 0.000 0.258 121 E C -1.318 175.367 176.600 0.142 0.000 1.043 121 E CA -0.284 56.215 56.400 0.165 0.000 0.929 121 E CB 0.299 30.050 29.700 0.085 0.000 0.969 121 E HN 0.608 nan 8.360 nan 0.000 0.462 122 Y N 4.327 124.660 120.300 0.057 0.000 2.810 122 Y HA 0.077 4.627 4.550 -0.000 0.000 0.332 122 Y C -0.756 175.160 175.900 0.027 0.000 1.243 122 Y CA 0.031 58.150 58.100 0.032 0.000 1.537 122 Y CB 0.581 39.055 38.460 0.024 0.000 1.265 122 Y HN 0.310 nan 8.280 nan 0.000 0.572 123 V N 7.943 127.489 119.914 -0.614 0.000 2.235 123 V HA 0.480 4.600 4.120 -0.000 0.000 0.266 123 V C 0.448 176.237 176.094 -0.508 0.000 1.055 123 V CA -0.598 61.453 62.300 -0.415 0.000 0.844 123 V CB -0.343 31.426 31.823 -0.090 0.000 1.097 123 V HN 1.031 nan 8.190 nan 0.000 0.453 124 A N 2.537 124.941 122.820 -0.693 0.000 2.483 124 A HA 0.619 4.939 4.320 -0.000 0.000 0.238 124 A C 1.444 179.120 177.584 0.153 0.000 1.070 124 A CA 0.878 52.847 52.037 -0.113 0.000 0.770 124 A CB 0.215 19.308 19.000 0.156 0.000 1.008 124 A HN 1.765 nan 8.150 nan 0.000 0.497 125 G N -0.015 108.993 108.800 0.345 0.000 2.421 125 G HA2 0.426 4.386 3.960 -0.000 0.000 0.188 125 G HA3 0.426 4.386 3.960 -0.000 0.000 0.188 125 G C 1.452 176.485 174.900 0.221 0.000 1.001 125 G CA 0.629 45.895 45.100 0.276 0.000 0.693 125 G HN 2.992 nan 8.290 nan 0.000 0.479 126 G N 0.267 108.977 108.800 -0.151 0.000 2.846 126 G HA2 0.272 4.232 3.960 -0.000 0.000 0.660 126 G HA3 0.272 4.232 3.960 -0.000 0.000 0.660 126 G C -0.035 174.655 174.900 -0.351 0.000 1.464 126 G CA 0.559 45.153 45.100 -0.844 0.000 0.891 126 G HN 1.753 nan 8.290 nan 0.000 0.552 127 E N 1.304 121.284 120.200 -0.365 0.000 2.398 127 E HA 0.316 4.665 4.350 -0.000 0.000 0.263 127 E C 1.852 178.426 176.600 -0.043 0.000 1.046 127 E CA -0.034 56.304 56.400 -0.103 0.000 0.908 127 E CB 0.813 30.492 29.700 -0.035 0.000 0.963 127 E HN 0.788 nan 8.360 nan 0.000 0.431 128 M N 2.706 122.332 119.600 0.043 0.000 2.089 128 M HA -0.257 4.223 4.480 -0.000 0.000 0.257 128 M C 1.629 178.011 176.300 0.135 0.000 1.071 128 M CA 1.837 57.203 55.300 0.110 0.000 1.096 128 M CB -0.317 32.354 32.600 0.119 0.000 1.330 128 M HN 0.774 nan 8.290 nan 0.000 0.403 129 F N 0.976 120.906 119.950 -0.035 0.000 2.045 129 F HA -0.358 4.169 4.527 -0.000 0.000 0.297 129 F C 2.367 178.093 175.800 -0.124 0.000 1.114 129 F CA 2.643 60.605 58.000 -0.064 0.000 1.207 129 F CB -0.819 38.149 39.000 -0.053 0.000 0.964 129 F HN 0.260 nan 8.300 nan 0.000 0.486 130 S N -1.001 114.749 115.700 0.083 0.000 2.372 130 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 130 S C 1.512 175.960 174.600 -0.255 0.000 1.044 130 S CA 1.678 59.792 58.200 -0.144 0.000 1.050 130 S CB -0.738 62.227 63.200 -0.390 0.000 0.901 130 S HN 0.486 nan 8.310 nan 0.000 0.447 131 H N -0.115 118.943 119.070 -0.019 0.000 2.547 131 H HA 0.292 4.848 4.556 -0.000 0.000 0.274 131 H C 1.381 176.636 175.328 -0.122 0.000 1.024 131 H CA 0.145 56.154 56.048 -0.064 0.000 1.155 131 H CB -0.061 29.638 29.762 -0.104 0.000 1.344 131 H HN 0.256 nan 8.280 nan 0.000 0.598 132 L N -0.362 120.709 121.223 -0.253 0.000 2.577 132 L HA 0.186 4.526 4.340 -0.000 0.000 0.225 132 L C 2.469 179.055 176.870 -0.474 0.000 1.053 132 L CA 0.640 55.091 54.840 -0.649 0.000 0.866 132 L CB 0.005 41.627 42.059 -0.728 0.000 1.132 132 L HN -0.090 nan 8.230 nan 0.000 0.486 133 R N -0.239 120.010 120.500 -0.418 0.000 2.070 133 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 133 R C 2.313 178.507 176.300 -0.175 0.000 1.138 133 R CA 1.719 57.625 56.100 -0.322 0.000 0.936 133 R CB -0.177 29.958 30.300 -0.274 0.000 0.839 133 R HN 0.240 nan 8.270 nan 0.000 0.429 134 R N 0.379 120.819 120.500 -0.100 0.000 2.096 134 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 134 R C 2.380 178.657 176.300 -0.037 0.000 1.134 134 R CA 1.691 57.779 56.100 -0.019 0.000 0.917 134 R CB -0.740 29.609 30.300 0.082 0.000 0.832 134 R HN 0.307 nan 8.270 nan 0.000 0.430 135 I N 0.090 120.631 120.570 -0.048 0.000 2.502 135 I HA -0.233 3.936 4.170 -0.000 0.000 0.258 135 I C 1.419 177.467 176.117 -0.116 0.000 1.172 135 I CA 2.147 63.417 61.300 -0.051 0.000 1.430 135 I CB -0.919 37.059 38.000 -0.037 0.000 1.086 135 I HN 0.603 nan 8.210 nan 0.000 0.440 136 G N 1.497 110.186 108.800 -0.185 0.000 4.165 136 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.211 136 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.211 136 G C 0.524 175.255 174.900 -0.283 0.000 1.469 136 G CA 0.258 45.246 45.100 -0.186 0.000 0.964 136 G HN 0.686 nan 8.290 nan 0.000 0.613 137 R N -0.833 119.479 120.500 -0.312 0.000 2.664 137 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 137 R C -0.881 175.209 176.300 -0.351 0.000 1.046 137 R CA -0.952 54.898 56.100 -0.416 0.000 0.885 137 R CB 0.369 30.558 30.300 -0.184 0.000 1.254 137 R HN 0.340 nan 8.270 nan 0.000 0.465 141 P HA -0.087 nan 4.420 nan 0.000 0.220 141 P C 1.380 178.641 177.300 -0.065 0.000 1.154 141 P CA 1.093 64.162 63.100 -0.052 0.000 0.837 141 P CB 0.145 31.797 31.700 -0.080 0.000 0.815 142 H N 1.540 120.520 119.070 -0.151 0.000 2.387 142 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 142 H C 1.708 176.841 175.328 -0.325 0.000 1.099 142 H CA 1.989 57.871 56.048 -0.277 0.000 1.315 142 H CB -0.554 29.083 29.762 -0.207 0.000 1.380 142 H HN 0.014 nan 8.280 nan 0.000 0.513 143 A N 1.171 124.043 122.820 0.087 0.000 1.872 143 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 143 A C 2.603 180.216 177.584 0.048 0.000 1.187 143 A CA 1.175 53.284 52.037 0.120 0.000 0.614 143 A CB -0.654 18.473 19.000 0.211 0.000 0.826 143 A HN 0.446 nan 8.150 nan 0.000 0.442 144 R N -1.542 118.918 120.500 -0.066 0.000 2.174 144 R HA -0.246 4.094 4.340 -0.000 0.000 0.253 144 R C 1.820 177.961 176.300 -0.264 0.000 1.165 144 R CA 2.158 57.979 56.100 -0.464 0.000 0.984 144 R CB -0.472 29.369 30.300 -0.764 0.000 0.873 144 R HN 0.556 nan 8.270 nan 0.000 0.456 145 F N -0.118 119.626 119.950 -0.345 0.000 2.098 145 F HA -0.140 4.386 4.527 -0.000 0.000 0.294 145 F C 1.591 177.263 175.800 -0.213 0.000 1.107 145 F CA 1.408 59.184 58.000 -0.373 0.000 1.234 145 F CB -0.665 37.988 39.000 -0.579 0.000 1.002 145 F HN 0.004 nan 8.300 nan 0.000 0.472 146 Y N -0.166 119.968 120.300 -0.276 0.000 2.333 146 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 146 Y C 2.542 178.319 175.900 -0.205 0.000 1.144 146 Y CA 0.266 58.163 58.100 -0.338 0.000 1.228 146 Y CB -0.481 37.911 38.460 -0.113 0.000 0.985 146 Y HN 0.239 nan 8.280 nan 0.000 0.542 147 A N 0.271 123.149 122.820 0.097 0.000 1.874 147 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 147 A C 2.374 180.089 177.584 0.218 0.000 1.189 147 A CA 1.180 53.333 52.037 0.194 0.000 0.615 147 A CB -1.060 18.135 19.000 0.325 0.000 0.830 147 A HN 0.359 nan 8.150 nan 0.000 0.443 148 A N -0.671 122.275 122.820 0.209 0.000 2.032 148 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 148 A C 2.075 179.750 177.584 0.152 0.000 1.165 148 A CA 1.893 54.006 52.037 0.127 0.000 0.645 148 A CB -0.522 18.262 19.000 -0.360 0.000 0.807 148 A HN 0.681 nan 8.150 nan 0.000 0.453 149 Q N -0.689 119.064 119.800 -0.078 0.000 1.990 149 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 149 Q C 2.036 178.145 176.000 0.183 0.000 0.980 149 Q CA 1.414 57.159 55.803 -0.096 0.000 0.832 149 Q CB -0.240 28.120 28.738 -0.629 0.000 0.897 149 Q HN 0.617 nan 8.270 nan 0.000 0.427 150 I N 0.368 120.959 120.570 0.035 0.000 2.113 150 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 150 I C 2.371 178.426 176.117 -0.103 0.000 1.064 150 I CA 1.287 62.508 61.300 -0.132 0.000 1.320 150 I CB -1.393 36.434 38.000 -0.289 0.000 1.028 150 I HN 0.106 nan 8.210 nan 0.000 0.406 151 V N 1.053 121.041 119.914 0.123 0.000 2.278 151 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 151 V C 2.676 178.948 176.094 0.296 0.000 1.062 151 V CA 1.807 64.279 62.300 0.286 0.000 1.038 151 V CB -0.559 31.438 31.823 0.290 0.000 0.646 151 V HN 0.363 nan 8.190 nan 0.000 0.447 152 L N -0.783 120.684 121.223 0.406 0.000 2.046 152 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 152 L C 2.611 179.713 176.870 0.388 0.000 1.077 152 L CA 2.105 57.223 54.840 0.464 0.000 0.747 152 L CB -1.047 41.465 42.059 0.755 0.000 0.896 152 L HN 0.410 nan 8.230 nan 0.000 0.432 153 T N 0.070 114.894 114.554 0.450 0.000 2.595 153 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 153 T C 1.719 176.522 174.700 0.171 0.000 1.058 153 T CA 1.425 63.665 62.100 0.232 0.000 1.166 153 T CB -0.405 68.679 68.868 0.360 0.000 0.863 153 T HN 0.036 nan 8.240 nan 0.000 0.415 154 F N 1.696 121.613 119.950 -0.055 0.000 2.115 154 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 154 F C 2.540 178.180 175.800 -0.268 0.000 1.092 154 F CA 0.821 58.597 58.000 -0.373 0.000 1.245 154 F CB -1.200 37.304 39.000 -0.828 0.000 0.995 154 F HN 0.340 nan 8.300 nan 0.000 0.481 155 E N -0.618 119.713 120.200 0.218 0.000 2.049 155 E HA -0.323 4.027 4.350 -0.000 0.000 0.198 155 E C 2.330 178.985 176.600 0.091 0.000 1.007 155 E CA 1.814 58.339 56.400 0.210 0.000 0.809 155 E CB -0.616 29.187 29.700 0.172 0.000 0.749 155 E HN 0.489 nan 8.360 nan 0.000 0.450 156 Y N 1.174 121.390 120.300 -0.140 0.000 2.070 156 Y HA -0.268 4.282 4.550 -0.000 0.000 0.280 156 Y C 2.181 177.961 175.900 -0.200 0.000 1.148 156 Y CA 2.062 60.005 58.100 -0.260 0.000 1.125 156 Y CB -0.481 37.528 38.460 -0.751 0.000 0.975 156 Y HN 0.023 nan 8.280 nan 0.000 0.492 157 L N -0.314 120.941 121.223 0.053 0.000 1.990 157 L HA -0.342 3.997 4.340 -0.000 0.000 0.213 157 L C 2.559 179.355 176.870 -0.123 0.000 1.072 157 L CA 2.067 56.878 54.840 -0.048 0.000 0.755 157 L CB -1.050 41.063 42.059 0.090 0.000 0.889 157 L HN 0.434 nan 8.230 nan 0.000 0.432 158 H N -0.935 118.030 119.070 -0.176 0.000 2.457 158 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 158 H C 2.380 177.591 175.328 -0.194 0.000 1.092 158 H CA 1.128 57.078 56.048 -0.163 0.000 1.309 158 H CB 0.116 29.856 29.762 -0.036 0.000 1.382 158 H HN 0.425 nan 8.280 nan 0.000 0.535 159 S N 0.491 116.117 115.700 -0.123 0.000 2.607 159 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 159 S C 1.177 175.565 174.600 -0.354 0.000 0.969 159 S CA 0.237 58.311 58.200 -0.210 0.000 0.927 159 S CB -0.079 62.985 63.200 -0.227 0.000 0.772 159 S HN 0.329 nan 8.310 nan 0.000 0.533 160 L N 0.781 121.724 121.223 -0.467 0.000 3.267 160 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 160 L C -0.817 175.723 176.870 -0.549 0.000 1.260 160 L CA -0.331 54.124 54.840 -0.641 0.000 1.034 160 L CB -0.402 40.984 42.059 -1.122 0.000 1.413 160 L HN 0.104 nan 8.230 nan 0.000 0.594 161 D N 1.162 121.348 120.400 -0.357 0.000 2.689 161 D HA -0.184 4.456 4.640 -0.000 0.000 0.237 161 D C -0.546 175.566 176.300 -0.314 0.000 1.148 161 D CA 0.947 54.771 54.000 -0.294 0.000 0.656 161 D CB -1.102 39.548 40.800 -0.249 0.000 1.050 161 D HN 0.239 nan 8.370 nan 0.000 0.426 162 L N 0.597 121.644 121.223 -0.293 0.000 2.362 162 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 162 L C -0.107 176.693 176.870 -0.116 0.000 0.998 162 L CA -0.957 53.759 54.840 -0.208 0.000 0.820 162 L CB 2.007 43.932 42.059 -0.224 0.000 1.270 162 L HN 0.151 nan 8.230 nan 0.000 0.415 163 I N 1.621 122.133 120.570 -0.096 0.000 2.509 163 I HA 0.202 4.372 4.170 -0.000 0.000 0.293 163 I C -0.256 175.850 176.117 -0.018 0.000 1.020 163 I CA -0.399 60.842 61.300 -0.099 0.000 1.088 163 I CB 2.123 40.041 38.000 -0.137 0.000 1.267 163 I HN 0.736 nan 8.210 nan 0.000 0.430 164 Y N 6.837 126.969 120.300 -0.280 0.000 2.314 164 Y HA 0.019 4.569 4.550 -0.000 0.000 0.294 164 Y C 1.458 177.269 175.900 -0.149 0.000 1.119 164 Y CA 0.497 58.419 58.100 -0.296 0.000 1.179 164 Y CB 0.245 38.469 38.460 -0.393 0.000 1.025 164 Y HN 0.688 nan 8.280 nan 0.000 0.541 165 R N -0.558 119.850 120.500 -0.154 0.000 4.021 165 R HA -0.286 4.053 4.340 -0.000 0.000 0.448 165 R C -0.471 175.724 176.300 -0.175 0.000 0.916 165 R CA 1.667 57.708 56.100 -0.097 0.000 1.618 165 R CB -1.958 28.402 30.300 0.100 0.000 2.271 165 R HN 0.431 nan 8.270 nan 0.000 0.507 166 D N 0.460 120.509 120.400 -0.585 0.000 2.772 166 D HA 0.231 4.871 4.640 -0.000 0.000 0.326 166 D C -1.182 174.618 176.300 -0.834 0.000 1.207 166 D CA -0.431 53.216 54.000 -0.588 0.000 0.777 166 D CB 0.277 40.703 40.800 -0.624 0.000 1.169 166 D HN 0.052 nan 8.370 nan 0.000 0.506 167 L N 2.596 123.447 121.223 -0.620 0.000 2.281 167 L HA 0.520 4.860 4.340 -0.000 0.000 0.285 167 L C -0.446 176.111 176.870 -0.522 0.000 1.074 167 L CA 0.339 54.948 54.840 -0.384 0.000 0.817 167 L CB 0.174 42.245 42.059 0.020 0.000 1.168 167 L HN 0.315 nan 8.230 nan 0.000 0.434 168 K N 2.931 123.121 120.400 -0.350 0.000 2.625 168 K HA 0.442 4.762 4.320 -0.000 0.000 0.284 168 K C -2.851 173.716 176.600 -0.055 0.000 0.984 168 K CA -1.448 54.601 56.287 -0.396 0.000 0.865 168 K CB 0.798 32.951 32.500 -0.580 0.000 1.468 168 K HN 0.030 nan 8.250 nan 0.000 0.407 169 P HA -0.198 nan 4.420 nan 0.000 0.217 169 P C 0.249 177.619 177.300 0.116 0.000 1.148 169 P CA 1.473 64.670 63.100 0.162 0.000 0.828 169 P CB 0.141 32.014 31.700 0.288 0.000 0.783 170 E N -1.092 119.129 120.200 0.035 0.000 2.267 170 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 170 E C 1.188 177.786 176.600 -0.003 0.000 0.998 170 E CA 0.906 57.267 56.400 -0.065 0.000 0.830 170 E CB -0.694 28.888 29.700 -0.197 0.000 0.751 170 E HN 0.325 nan 8.360 nan 0.000 0.491 171 N N -0.326 118.386 118.700 0.020 0.000 2.203 171 N HA 0.115 4.855 4.740 -0.000 0.000 0.207 171 N C -0.484 175.094 175.510 0.114 0.000 1.130 171 N CA 0.107 53.204 53.050 0.077 0.000 0.861 171 N CB 0.845 39.390 38.487 0.096 0.000 1.005 171 N HN 0.135 nan 8.380 nan 0.000 0.507 172 L N 1.722 122.997 121.223 0.087 0.000 2.296 172 L HA 0.494 4.833 4.340 -0.000 0.000 0.286 172 L C -0.310 176.587 176.870 0.045 0.000 1.023 172 L CA -0.497 54.387 54.840 0.074 0.000 0.812 172 L CB 1.653 43.745 42.059 0.056 0.000 1.223 172 L HN -0.238 nan 8.230 nan 0.000 0.421 173 L N 3.624 124.875 121.223 0.046 0.000 2.322 173 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 173 L C -0.836 176.034 176.870 -0.001 0.000 1.012 173 L CA -1.001 53.864 54.840 0.042 0.000 0.815 173 L CB 2.155 44.270 42.059 0.094 0.000 1.295 173 L HN 0.366 nan 8.230 nan 0.000 0.438 174 I N 1.475 122.062 120.570 0.029 0.000 2.359 174 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 174 I C 0.096 176.257 176.117 0.073 0.000 1.018 174 I CA -0.536 60.779 61.300 0.026 0.000 1.173 174 I CB 0.837 38.889 38.000 0.087 0.000 1.326 174 I HN 0.494 nan 8.210 nan 0.000 0.462 175 D N 4.788 125.231 120.400 0.072 0.000 2.363 175 D HA -0.042 4.598 4.640 -0.000 0.000 0.240 175 D C 0.695 177.025 176.300 0.050 0.000 1.236 175 D CA -0.293 53.737 54.000 0.049 0.000 0.927 175 D CB 0.889 41.726 40.800 0.063 0.000 1.150 175 D HN 0.537 nan 8.370 nan 0.000 0.458 176 Q N -0.680 119.110 119.800 -0.016 0.000 2.173 176 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 176 Q C 2.005 178.013 176.000 0.013 0.000 0.989 176 Q CA 1.778 57.553 55.803 -0.046 0.000 0.872 176 Q CB -0.063 28.590 28.738 -0.141 0.000 0.909 176 Q HN 0.587 nan 8.270 nan 0.000 0.420 177 Q N -1.383 118.458 119.800 0.068 0.000 2.451 177 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 177 Q C 0.440 176.565 176.000 0.209 0.000 0.947 177 Q CA 0.629 56.512 55.803 0.134 0.000 0.937 177 Q CB 0.394 29.234 28.738 0.170 0.000 1.025 177 Q HN 0.526 nan 8.270 nan 0.000 0.511 178 G N -0.312 108.604 108.800 0.193 0.000 2.130 178 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 178 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 178 G C -0.505 174.544 174.900 0.249 0.000 0.999 178 G CA 0.070 45.283 45.100 0.189 0.000 0.686 178 G HN 0.334 nan 8.290 nan 0.000 0.515 179 Y N -0.653 119.755 120.300 0.180 0.000 2.654 179 Y HA 0.747 5.297 4.550 -0.000 0.000 0.328 179 Y C 1.256 177.106 175.900 -0.085 0.000 1.174 179 Y CA -1.323 56.835 58.100 0.097 0.000 1.293 179 Y CB 0.686 39.147 38.460 0.001 0.000 1.464 179 Y HN 0.041 nan 8.280 nan 0.000 0.559 180 I N 0.677 121.205 120.570 -0.069 0.000 3.078 180 I HA 0.265 4.435 4.170 -0.000 0.000 0.318 180 I C -0.590 175.571 176.117 0.072 0.000 1.016 180 I CA -0.715 60.524 61.300 -0.102 0.000 1.130 180 I CB 1.030 38.923 38.000 -0.179 0.000 1.397 180 I HN 0.472 nan 8.210 nan 0.000 0.570 181 Q N 1.923 121.771 119.800 0.079 0.000 2.313 181 Q HA 0.357 4.697 4.340 -0.000 0.000 0.255 181 Q C -1.382 174.697 176.000 0.131 0.000 0.944 181 Q CA -0.416 55.464 55.803 0.128 0.000 0.881 181 Q CB 2.674 31.470 28.738 0.096 0.000 1.375 181 Q HN 0.322 nan 8.270 nan 0.000 0.422 182 V N 2.015 122.027 119.914 0.163 0.000 2.481 182 V HA 0.698 4.817 4.120 -0.000 0.000 0.286 182 V C 0.440 176.650 176.094 0.194 0.000 1.042 182 V CA -0.063 62.319 62.300 0.137 0.000 0.928 182 V CB 1.659 33.500 31.823 0.031 0.000 0.986 182 V HN 0.829 nan 8.190 nan 0.000 0.462 183 T N 2.015 116.687 114.554 0.197 0.000 2.838 183 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 183 T C -0.879 173.998 174.700 0.295 0.000 1.113 183 T CA -0.020 62.235 62.100 0.259 0.000 1.008 183 T CB 1.488 70.469 68.868 0.188 0.000 1.259 183 T HN 0.966 nan 8.240 nan 0.000 0.520 184 D N 0.777 121.369 120.400 0.319 0.000 3.729 184 D HA -0.134 4.506 4.640 -0.000 0.000 0.242 184 D C -0.485 176.054 176.300 0.398 0.000 1.091 184 D CA 0.515 54.688 54.000 0.288 0.000 1.096 184 D CB -1.314 39.586 40.800 0.166 0.000 0.901 184 D HN 0.383 nan 8.370 nan 0.000 0.416 185 F N 1.648 121.697 119.950 0.165 0.000 2.164 185 F HA 0.260 4.787 4.527 -0.000 0.000 0.287 185 F C 2.802 178.759 175.800 0.261 0.000 1.086 185 F CA 1.284 59.419 58.000 0.225 0.000 1.249 185 F CB -0.957 38.120 39.000 0.128 0.000 1.059 185 F HN 0.506 nan 8.300 nan 0.000 0.490 186 G N 1.075 110.128 108.800 0.422 0.000 3.366 186 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.396 186 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.396 186 G C 1.509 176.673 174.900 0.439 0.000 2.116 186 G CA 1.635 46.960 45.100 0.376 0.000 2.396 186 G HN 0.277 nan 8.290 nan 0.000 0.931 187 F N 2.701 122.698 119.950 0.079 0.000 2.408 187 F HA 0.407 4.934 4.527 -0.000 0.000 0.300 187 F C 2.371 178.137 175.800 -0.057 0.000 1.090 187 F CA -0.076 57.893 58.000 -0.053 0.000 1.427 187 F CB -1.063 37.925 39.000 -0.020 0.000 1.070 187 F HN 0.452 nan 8.300 nan 0.000 0.549 188 A N 0.750 123.742 122.820 0.287 0.000 2.507 188 A HA 0.365 4.685 4.320 -0.000 0.000 0.235 188 A C 0.386 178.062 177.584 0.154 0.000 1.070 188 A CA 0.146 52.322 52.037 0.233 0.000 0.768 188 A CB 0.146 19.388 19.000 0.403 0.000 1.011 188 A HN 0.329 nan 8.150 nan 0.000 0.502 189 K N 0.097 120.563 120.400 0.111 0.000 2.625 189 K HA 0.409 4.728 4.320 -0.000 0.000 0.284 189 K C -0.901 175.725 176.600 0.044 0.000 0.984 189 K CA -0.513 55.825 56.287 0.084 0.000 0.865 189 K CB 1.111 33.597 32.500 -0.022 0.000 1.468 189 K HN 0.609 nan 8.250 nan 0.000 0.407 190 R N 2.925 123.465 120.500 0.066 0.000 2.593 190 R HA 0.326 4.666 4.340 -0.000 0.000 0.282 190 R C -1.133 175.127 176.300 -0.066 0.000 1.300 190 R CA -0.439 55.622 56.100 -0.065 0.000 1.221 190 R CB 0.365 30.608 30.300 -0.096 0.000 1.157 190 R HN 0.370 nan 8.270 nan 0.000 0.555 191 V N 4.853 124.698 119.914 -0.115 0.000 2.461 191 V HA 0.107 4.227 4.120 -0.000 0.000 0.275 191 V C 0.879 176.885 176.094 -0.146 0.000 1.047 191 V CA 0.048 62.269 62.300 -0.132 0.000 0.955 191 V CB 1.558 33.270 31.823 -0.185 0.000 0.988 191 V HN 0.718 nan 8.190 nan 0.000 0.471 192 K N 3.044 123.376 120.400 -0.113 0.000 2.387 192 K HA 0.313 4.633 4.320 -0.000 0.000 0.197 192 K C 1.422 177.962 176.600 -0.099 0.000 1.127 192 K CA 0.881 57.103 56.287 -0.108 0.000 0.950 192 K CB 0.545 33.000 32.500 -0.075 0.000 1.017 192 K HN 0.788 nan 8.250 nan 0.000 0.519 193 G N 0.566 109.313 108.800 -0.090 0.000 2.606 193 G HA2 0.207 4.166 3.960 -0.000 0.000 0.213 193 G HA3 0.207 4.166 3.960 -0.000 0.000 0.213 193 G C -0.379 174.439 174.900 -0.138 0.000 2.020 193 G CA -0.181 44.868 45.100 -0.085 0.000 0.814 193 G HN 0.278 nan 8.290 nan 0.000 0.685 194 R N -1.912 118.490 120.500 -0.164 0.000 2.869 194 R HA 0.763 5.103 4.340 -0.000 0.000 0.263 194 R C -1.514 174.564 176.300 -0.371 0.000 1.066 194 R CA -0.623 55.289 56.100 -0.313 0.000 0.960 194 R CB 1.506 31.579 30.300 -0.379 0.000 1.221 194 R HN 0.390 nan 8.270 nan 0.000 0.474 195 T N -0.614 113.529 114.554 -0.686 0.000 2.894 195 T HA 0.598 4.948 4.350 -0.000 0.000 0.309 195 T C -1.685 172.523 174.700 -0.819 0.000 1.208 195 T CA -0.635 61.117 62.100 -0.580 0.000 1.016 195 T CB 0.846 69.357 68.868 -0.595 0.000 1.192 195 T HN 0.503 nan 8.240 nan 0.000 0.491 199 C N 1.870 121.171 119.300 0.001 0.000 3.224 199 C HA 1.007 5.467 4.460 -0.000 0.000 0.348 199 C C 0.170 175.366 174.990 0.344 0.000 1.242 199 C CA -0.060 58.989 59.018 0.051 0.000 1.180 199 C CB 0.618 28.032 27.740 -0.543 0.000 1.458 199 C HN 2.086 nan 8.230 nan 0.000 0.485 200 G N 0.742 110.017 108.800 0.791 0.000 2.250 200 G HA2 0.482 4.442 3.960 -0.000 0.000 0.252 200 G HA3 0.482 4.442 3.960 -0.000 0.000 0.252 200 G C -0.943 174.114 174.900 0.261 0.000 1.325 200 G CA 0.031 45.370 45.100 0.400 0.000 1.091 200 G HN 1.647 nan 8.290 nan 0.000 0.476 201 T N 2.757 117.401 114.554 0.150 0.000 2.864 201 T HA 0.570 4.920 4.350 -0.000 0.000 0.310 201 T C -1.360 173.498 174.700 0.263 0.000 1.040 201 T CA -0.552 61.641 62.100 0.155 0.000 0.977 201 T CB 2.016 70.908 68.868 0.039 0.000 0.976 201 T HN 0.325 nan 8.240 nan 0.000 0.459 202 P HA -0.300 nan 4.420 nan 0.000 0.229 202 P C 1.101 178.569 177.300 0.280 0.000 1.073 202 P CA 1.609 64.885 63.100 0.294 0.000 1.022 202 P CB 0.138 31.942 31.700 0.173 0.000 0.752 203 E N -3.532 116.834 120.200 0.277 0.000 2.510 203 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 203 E C 1.077 177.811 176.600 0.223 0.000 1.072 203 E CA 0.765 57.312 56.400 0.245 0.000 0.883 203 E CB -0.436 29.398 29.700 0.223 0.000 0.818 203 E HN 0.521 nan 8.360 nan 0.000 0.548 204 Y N -1.028 119.410 120.300 0.231 0.000 2.426 204 Y HA 0.173 4.723 4.550 -0.000 0.000 0.249 204 Y C 0.124 176.199 175.900 0.291 0.000 1.103 204 Y CA -0.657 57.611 58.100 0.279 0.000 1.256 204 Y CB 0.564 39.137 38.460 0.189 0.000 1.208 204 Y HN -0.068 nan 8.280 nan 0.000 0.519 205 L N 1.219 122.628 121.223 0.310 0.000 2.559 205 L HA 0.079 4.419 4.340 -0.000 0.000 0.282 205 L C 0.677 177.437 176.870 -0.183 0.000 1.232 205 L CA -0.003 54.881 54.840 0.075 0.000 0.885 205 L CB -0.197 41.903 42.059 0.067 0.000 1.131 205 L HN 0.143 nan 8.230 nan 0.000 0.498 206 A N 5.601 128.147 122.820 -0.457 0.000 2.327 206 A HA 0.578 4.898 4.320 -0.000 0.000 0.283 206 A C -1.449 175.642 177.584 -0.823 0.000 1.127 206 A CA -1.277 50.124 52.037 -1.059 0.000 0.810 206 A CB 0.151 18.750 19.000 -0.668 0.000 1.066 206 A HN 0.707 nan 8.150 nan 0.000 0.492 207 P HA -0.350 nan 4.420 nan 0.000 0.222 207 P C 1.394 178.465 177.300 -0.382 0.000 1.147 207 P CA 2.370 65.111 63.100 -0.598 0.000 0.958 207 P CB 0.051 31.408 31.700 -0.572 0.000 0.788 208 E N -0.167 119.833 120.200 -0.335 0.000 2.070 208 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 208 E C 2.176 178.644 176.600 -0.220 0.000 1.004 208 E CA 1.504 57.773 56.400 -0.218 0.000 0.805 208 E CB -1.555 28.055 29.700 -0.150 0.000 0.744 208 E HN 0.297 nan 8.360 nan 0.000 0.451 209 I N 0.919 121.279 120.570 -0.350 0.000 2.315 209 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 209 I C 2.564 178.518 176.117 -0.272 0.000 1.125 209 I CA 1.199 62.258 61.300 -0.401 0.000 1.392 209 I CB -0.234 37.407 38.000 -0.599 0.000 1.065 209 I HN 0.069 nan 8.210 nan 0.000 0.424 210 I N -0.032 120.360 120.570 -0.297 0.000 2.480 210 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 210 I C 2.100 178.090 176.117 -0.210 0.000 1.124 210 I CA 0.894 62.008 61.300 -0.310 0.000 1.444 210 I CB -0.095 37.708 38.000 -0.328 0.000 1.098 210 I HN 0.141 nan 8.210 nan 0.000 0.428 211 L N 0.812 121.936 121.223 -0.166 0.000 2.551 211 L HA -0.026 4.314 4.340 -0.000 0.000 0.228 211 L C 0.898 177.733 176.870 -0.058 0.000 1.153 211 L CA 0.338 55.115 54.840 -0.105 0.000 0.851 211 L CB -0.568 41.430 42.059 -0.102 0.000 0.959 211 L HN 0.419 nan 8.230 nan 0.000 0.451 212 S N -0.688 114.983 115.700 -0.048 0.000 3.682 212 S HA -0.243 4.227 4.470 -0.000 0.000 0.354 212 S C 0.363 175.019 174.600 0.095 0.000 1.034 212 S CA 0.935 59.153 58.200 0.030 0.000 1.084 212 S CB -1.877 61.342 63.200 0.032 0.000 0.903 212 S HN 0.585 nan 8.310 nan 0.000 0.470 213 K N 1.150 121.561 120.400 0.019 0.000 2.792 213 K HA 0.509 4.829 4.320 -0.000 0.000 0.207 213 K C 0.718 177.077 176.600 -0.402 0.000 1.103 213 K CA 0.340 56.626 56.287 -0.001 0.000 1.048 213 K CB 0.909 33.405 32.500 -0.006 0.000 0.777 213 K HN 1.146 nan 8.250 nan 0.000 0.468 214 G N 1.144 109.616 108.800 -0.547 0.000 2.764 214 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 214 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 214 G C -0.784 173.826 174.900 -0.484 0.000 1.258 214 G CA -0.392 44.083 45.100 -1.041 0.000 0.846 214 G HN 0.277 nan 8.290 nan 0.000 0.596 215 Y N -0.494 119.509 120.300 -0.494 0.000 2.876 215 Y HA 0.865 5.415 4.550 -0.000 0.000 0.317 215 Y C 0.177 175.917 175.900 -0.266 0.000 1.369 215 Y CA -0.815 57.099 58.100 -0.311 0.000 1.101 215 Y CB 1.157 39.479 38.460 -0.230 0.000 1.346 215 Y HN 1.069 nan 8.280 nan 0.000 0.505 216 N N -1.360 117.326 118.700 -0.024 0.000 3.204 216 N HA 0.308 5.048 4.740 -0.000 0.000 0.285 216 N C -0.581 174.904 175.510 -0.042 0.000 1.536 216 N CA -1.106 51.876 53.050 -0.112 0.000 0.832 216 N CB 1.845 40.263 38.487 -0.116 0.000 1.645 216 N HN 0.439 nan 8.380 nan 0.000 0.586 217 K N 0.207 120.492 120.400 -0.192 0.000 2.189 217 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 217 K C 1.951 178.468 176.600 -0.138 0.000 1.046 217 K CA 2.121 58.166 56.287 -0.402 0.000 0.928 217 K CB -0.739 31.258 32.500 -0.839 0.000 0.720 217 K HN 0.579 nan 8.250 nan 0.000 0.458 218 A N 1.025 123.893 122.820 0.080 0.000 1.929 218 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 218 A C 2.347 180.098 177.584 0.279 0.000 1.211 218 A CA 2.586 54.806 52.037 0.304 0.000 0.657 218 A CB -1.473 17.660 19.000 0.223 0.000 0.827 218 A HN 0.243 nan 8.150 nan 0.000 0.462 219 V N -1.971 118.024 119.914 0.135 0.000 2.527 219 V HA -0.291 3.829 4.120 -0.000 0.000 0.255 219 V C 1.732 177.904 176.094 0.130 0.000 1.081 219 V CA 2.607 64.969 62.300 0.103 0.000 1.092 219 V CB -1.022 30.766 31.823 -0.057 0.000 0.673 219 V HN 0.441 nan 8.190 nan 0.000 0.470 220 D N -0.357 120.010 120.400 -0.054 0.000 2.219 220 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 220 D C 1.732 178.069 176.300 0.062 0.000 0.970 220 D CA 1.384 55.227 54.000 -0.262 0.000 0.851 220 D CB -0.305 39.918 40.800 -0.963 0.000 0.943 220 D HN 0.774 nan 8.370 nan 0.000 0.488 221 W N -0.229 121.316 121.300 0.408 0.000 2.678 221 W HA 0.012 4.672 4.660 -0.000 0.000 0.256 221 W C 2.200 178.959 176.519 0.399 0.000 1.280 221 W CA -0.565 57.029 57.345 0.415 0.000 1.345 221 W CB -0.122 29.553 29.460 0.358 0.000 1.118 221 W HN 0.056 nan 8.180 nan 0.000 0.629 222 W N 1.168 122.701 121.300 0.388 0.000 2.480 222 W HA -0.031 4.629 4.660 -0.000 0.000 0.299 222 W C 2.027 178.715 176.519 0.281 0.000 1.187 222 W CA 1.800 59.315 57.345 0.282 0.000 1.347 222 W CB -0.827 28.733 29.460 0.167 0.000 1.121 222 W HN -0.131 nan 8.180 nan 0.000 0.533 223 A N 1.586 124.739 122.820 0.555 0.000 1.908 223 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 223 A C 2.015 179.859 177.584 0.435 0.000 1.181 223 A CA 2.053 54.404 52.037 0.522 0.000 0.627 223 A CB -1.305 17.967 19.000 0.454 0.000 0.818 223 A HN 0.368 nan 8.150 nan 0.000 0.445 224 L N 0.184 121.679 121.223 0.453 0.000 2.013 224 L HA -0.097 4.242 4.340 -0.000 0.000 0.212 224 L C 2.357 179.396 176.870 0.282 0.000 1.073 224 L CA 2.476 57.551 54.840 0.391 0.000 0.753 224 L CB -1.209 41.155 42.059 0.509 0.000 0.890 224 L HN 0.334 nan 8.230 nan 0.000 0.432 225 G N -0.691 108.227 108.800 0.196 0.000 2.679 225 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 225 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 225 G C 1.493 176.383 174.900 -0.017 0.000 1.267 225 G CA 1.872 46.987 45.100 0.024 0.000 0.799 225 G HN 0.347 nan 8.290 nan 0.000 0.606 226 V N 1.401 121.219 119.914 -0.159 0.000 2.218 226 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 226 V C 2.712 178.794 176.094 -0.020 0.000 1.057 226 V CA 2.147 64.306 62.300 -0.235 0.000 1.022 226 V CB -1.009 30.427 31.823 -0.644 0.000 0.645 226 V HN 0.418 nan 8.190 nan 0.000 0.451 227 L N -0.189 121.175 121.223 0.235 0.000 2.058 227 L HA -0.283 4.057 4.340 -0.000 0.000 0.226 227 L C 2.147 179.145 176.870 0.214 0.000 1.089 227 L CA 2.198 57.254 54.840 0.359 0.000 0.799 227 L CB -0.885 41.397 42.059 0.372 0.000 0.900 227 L HN 0.313 nan 8.230 nan 0.000 0.442 228 I N -2.135 118.540 120.570 0.175 0.000 2.090 228 I HA -0.345 3.825 4.170 -0.000 0.000 0.236 228 I C 2.394 178.527 176.117 0.026 0.000 1.064 228 I CA 1.790 63.155 61.300 0.108 0.000 1.324 228 I CB -0.602 37.447 38.000 0.081 0.000 1.044 228 I HN 0.381 nan 8.210 nan 0.000 0.399 229 Y N 1.741 121.981 120.300 -0.101 0.000 2.219 229 Y HA -0.368 4.182 4.550 -0.000 0.000 0.283 229 Y C 2.429 178.255 175.900 -0.123 0.000 1.191 229 Y CA 2.268 60.323 58.100 -0.075 0.000 1.199 229 Y CB -0.416 38.011 38.460 -0.055 0.000 0.972 229 Y HN 0.279 nan 8.280 nan 0.000 0.527 230 E N -0.483 119.811 120.200 0.156 0.000 2.006 230 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 230 E C 2.243 178.819 176.600 -0.040 0.000 0.993 230 E CA 1.661 58.092 56.400 0.052 0.000 0.808 230 E CB -0.331 29.410 29.700 0.068 0.000 0.764 230 E HN 0.512 nan 8.360 nan 0.000 0.449 231 M N 0.395 119.989 119.600 -0.010 0.000 2.143 231 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 231 M C 1.995 178.220 176.300 -0.126 0.000 1.071 231 M CA 1.685 56.941 55.300 -0.073 0.000 1.088 231 M CB -0.190 32.539 32.600 0.216 0.000 1.360 231 M HN 0.225 nan 8.290 nan 0.000 0.404 232 A N -1.005 121.732 122.820 -0.138 0.000 2.327 232 A HA 0.487 4.807 4.320 -0.000 0.000 0.228 232 A C 1.526 179.056 177.584 -0.090 0.000 1.275 232 A CA 0.854 52.756 52.037 -0.225 0.000 0.875 232 A CB -0.463 18.202 19.000 -0.558 0.000 0.925 232 A HN 0.500 nan 8.150 nan 0.000 0.493 233 A N -2.956 119.842 122.820 -0.037 0.000 1.621 233 A HA 0.514 4.834 4.320 -0.000 0.000 0.212 233 A C 1.550 179.200 177.584 0.110 0.000 1.760 233 A CA 0.944 53.031 52.037 0.084 0.000 1.251 233 A CB -0.353 18.471 19.000 -0.293 0.000 1.168 233 A HN 1.714 nan 8.150 nan 0.000 0.463 234 G N -1.818 106.975 108.800 -0.010 0.000 2.336 234 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.194 234 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.194 234 G C -0.012 174.911 174.900 0.038 0.000 0.999 234 G CA 0.424 45.503 45.100 -0.036 0.000 0.669 234 G HN 1.718 nan 8.290 nan 0.000 0.482 235 Y N 0.292 120.521 120.300 -0.118 0.000 2.391 235 Y HA 0.797 5.347 4.550 -0.000 0.000 0.341 235 Y C -2.664 173.126 175.900 -0.184 0.000 0.965 235 Y CA -3.983 53.973 58.100 -0.240 0.000 1.067 235 Y CB 1.173 39.401 38.460 -0.386 0.000 1.199 235 Y HN 0.053 nan 8.280 nan 0.000 0.450 236 P HA 0.034 nan 4.420 nan 0.000 0.267 236 P C -2.114 174.833 177.300 -0.589 0.000 1.200 236 P CA -1.022 61.876 63.100 -0.337 0.000 0.772 236 P CB 1.355 32.933 31.700 -0.203 0.000 0.855 237 P HA -0.096 nan 4.420 nan 0.000 0.216 237 P C 0.054 176.876 177.300 -0.797 0.000 1.153 237 P CA 1.440 63.646 63.100 -1.490 0.000 0.848 237 P CB 0.050 30.327 31.700 -2.372 0.000 0.787 238 F N 1.640 121.499 119.950 -0.152 0.000 2.308 238 F HA 0.396 4.923 4.527 -0.000 0.000 0.370 238 F C 0.306 176.236 175.800 0.217 0.000 1.100 238 F CA -1.129 56.903 58.000 0.053 0.000 1.108 238 F CB 0.166 39.177 39.000 0.018 0.000 1.293 238 F HN -0.138 nan 8.300 nan 0.000 0.478 239 F N 0.744 120.727 119.950 0.056 0.000 2.643 239 F HA 0.999 5.525 4.527 -0.000 0.000 0.314 239 F C -0.917 174.892 175.800 0.015 0.000 1.096 239 F CA -2.383 55.638 58.000 0.035 0.000 0.953 239 F CB 1.202 40.228 39.000 0.043 0.000 1.345 239 F HN 0.506 nan 8.300 nan 0.000 0.468 240 A N 0.937 123.730 122.820 -0.046 0.000 2.540 240 A HA 0.518 4.838 4.320 -0.000 0.000 0.291 240 A C -0.519 177.028 177.584 -0.061 0.000 1.083 240 A CA -0.115 51.822 52.037 -0.167 0.000 0.650 240 A CB 0.385 19.299 19.000 -0.142 0.000 1.292 240 A HN 0.843 nan 8.150 nan 0.000 0.435 241 D N -0.478 119.879 120.400 -0.071 0.000 2.120 241 D HA 0.092 4.732 4.640 -0.000 0.000 0.202 241 D C 0.657 176.943 176.300 -0.024 0.000 0.972 241 D CA 1.287 55.270 54.000 -0.029 0.000 0.837 241 D CB -0.054 40.727 40.800 -0.032 0.000 0.989 241 D HN 0.367 nan 8.370 nan 0.000 0.469 242 Q N 0.792 120.568 119.800 -0.039 0.000 2.293 242 Q HA 0.279 4.619 4.340 -0.000 0.000 0.261 242 Q C -1.867 174.094 176.000 -0.065 0.000 0.960 242 Q CA -2.372 53.412 55.803 -0.032 0.000 0.882 242 Q CB 2.137 30.863 28.738 -0.020 0.000 1.275 242 Q HN -0.127 nan 8.270 nan 0.000 0.445 243 P HA -0.288 nan 4.420 nan 0.000 0.209 243 P C 1.222 178.373 177.300 -0.248 0.000 1.167 243 P CA 1.217 64.206 63.100 -0.185 0.000 0.941 243 P CB 0.067 31.747 31.700 -0.034 0.000 0.787 244 I N -0.161 120.406 120.570 -0.005 0.000 2.462 244 I HA -0.287 3.883 4.170 -0.000 0.000 0.259 244 I C 2.320 178.450 176.117 0.022 0.000 1.156 244 I CA 1.703 63.070 61.300 0.112 0.000 1.417 244 I CB -0.914 37.150 38.000 0.106 0.000 1.088 244 I HN -0.066 nan 8.210 nan 0.000 0.442 245 Q N 0.170 119.938 119.800 -0.053 0.000 1.994 245 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 245 Q C 2.239 178.193 176.000 -0.076 0.000 0.976 245 Q CA 2.244 58.016 55.803 -0.050 0.000 0.828 245 Q CB -0.300 28.400 28.738 -0.063 0.000 0.894 245 Q HN 0.556 nan 8.270 nan 0.000 0.432 246 I N -0.020 120.453 120.570 -0.161 0.000 2.113 246 I HA -0.380 3.790 4.170 -0.000 0.000 0.242 246 I C 1.867 177.907 176.117 -0.130 0.000 1.057 246 I CA 1.557 62.758 61.300 -0.164 0.000 1.314 246 I CB -0.558 37.267 38.000 -0.293 0.000 1.022 246 I HN 0.276 nan 8.210 nan 0.000 0.408 247 Y N 1.006 121.307 120.300 0.003 0.000 2.193 247 Y HA -0.247 4.303 4.550 -0.000 0.000 0.285 247 Y C 2.553 178.412 175.900 -0.067 0.000 1.166 247 Y CA 1.265 59.338 58.100 -0.044 0.000 1.181 247 Y CB -0.944 37.492 38.460 -0.040 0.000 0.976 247 Y HN 0.285 nan 8.280 nan 0.000 0.520 248 E N 0.072 120.320 120.200 0.080 0.000 2.153 248 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 248 E C 2.028 178.634 176.600 0.010 0.000 0.988 248 E CA 1.154 57.574 56.400 0.034 0.000 0.811 248 E CB -0.079 29.636 29.700 0.025 0.000 0.746 248 E HN 0.505 nan 8.360 nan 0.000 0.466 249 K N 0.284 120.698 120.400 0.024 0.000 2.025 249 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 249 K C 2.110 178.642 176.600 -0.112 0.000 1.049 249 K CA 1.098 57.436 56.287 0.085 0.000 0.933 249 K CB -0.184 32.451 32.500 0.224 0.000 0.714 249 K HN 0.032 nan 8.250 nan 0.000 0.438 250 I N 0.965 121.338 120.570 -0.328 0.000 2.076 250 I HA -0.268 3.902 4.170 -0.000 0.000 0.237 250 I C 2.354 178.252 176.117 -0.365 0.000 1.059 250 I CA 1.056 61.961 61.300 -0.659 0.000 1.317 250 I CB -0.673 37.106 38.000 -0.368 0.000 1.037 250 I HN -0.056 nan 8.210 nan 0.000 0.398 251 V N 0.648 120.423 119.914 -0.232 0.000 2.546 251 V HA -0.281 3.839 4.120 -0.000 0.000 0.254 251 V C 2.559 178.600 176.094 -0.088 0.000 1.076 251 V CA 2.375 64.572 62.300 -0.172 0.000 1.087 251 V CB -0.647 31.107 31.823 -0.115 0.000 0.674 251 V HN 0.710 nan 8.190 nan 0.000 0.470 252 S N -0.139 115.529 115.700 -0.053 0.000 2.481 252 S HA 0.110 4.579 4.470 -0.000 0.000 0.231 252 S C 1.733 176.359 174.600 0.043 0.000 0.996 252 S CA 0.891 59.094 58.200 0.004 0.000 0.942 252 S CB -0.266 62.951 63.200 0.029 0.000 0.768 252 S HN 1.785 nan 8.310 nan 0.000 0.520 253 G N 0.525 109.364 108.800 0.064 0.000 2.198 253 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.260 253 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.260 253 G C 0.078 175.079 174.900 0.168 0.000 1.025 253 G CA 0.405 45.595 45.100 0.150 0.000 0.769 253 G HN 1.210 nan 8.290 nan 0.000 0.507 254 K N -0.323 120.206 120.400 0.216 0.000 2.296 254 K HA 0.777 5.097 4.320 -0.000 0.000 0.257 254 K C 0.091 176.800 176.600 0.181 0.000 1.088 254 K CA 0.047 56.426 56.287 0.154 0.000 0.980 254 K CB 1.650 34.215 32.500 0.108 0.000 1.430 254 K HN 1.533 nan 8.250 nan 0.000 0.441 255 V N 2.823 122.719 119.914 -0.029 0.000 2.398 255 V HA 0.676 4.796 4.120 -0.000 0.000 0.286 255 V C -0.392 175.405 176.094 -0.496 0.000 1.026 255 V CA -0.981 61.072 62.300 -0.413 0.000 0.868 255 V CB 1.319 32.811 31.823 -0.551 0.000 0.982 255 V HN 0.853 nan 8.190 nan 0.000 0.443 256 R N 5.586 125.800 120.500 -0.477 0.000 2.310 256 R HA 0.529 4.869 4.340 -0.000 0.000 0.324 256 R C -1.472 174.682 176.300 -0.243 0.000 0.955 256 R CA -0.510 55.412 56.100 -0.297 0.000 0.830 256 R CB 0.964 31.189 30.300 -0.124 0.000 1.154 256 R HN 0.632 nan 8.270 nan 0.000 0.458 257 F N 4.628 124.487 119.950 -0.152 0.000 2.377 257 F HA 0.460 4.987 4.527 -0.000 0.000 0.328 257 F C -1.347 174.120 175.800 -0.555 0.000 1.094 257 F CA -2.127 55.598 58.000 -0.458 0.000 1.093 257 F CB 0.554 39.283 39.000 -0.452 0.000 1.214 257 F HN 0.501 nan 8.300 nan 0.000 0.518 258 P HA 0.177 nan 4.420 nan 0.000 0.323 258 P C 0.424 177.566 177.300 -0.262 0.000 1.319 258 P CA 0.046 62.892 63.100 -0.423 0.000 0.741 258 P CB 0.433 31.852 31.700 -0.468 0.000 1.545 259 S N -1.261 114.434 115.700 -0.009 0.000 2.355 259 S HA -0.118 4.352 4.470 -0.000 0.000 0.216 259 S C 1.786 176.451 174.600 0.109 0.000 1.037 259 S CA 0.631 58.868 58.200 0.062 0.000 0.955 259 S CB -1.603 61.661 63.200 0.106 0.000 0.877 259 S HN 0.540 nan 8.310 nan 0.000 0.488 260 H N 1.296 120.400 119.070 0.057 0.000 2.560 260 H HA 0.158 4.713 4.556 -0.000 0.000 0.283 260 H C -0.049 175.338 175.328 0.098 0.000 1.028 260 H CA -0.108 55.981 56.048 0.069 0.000 1.221 260 H CB -1.298 28.495 29.762 0.052 0.000 1.363 260 H HN 0.469 nan 8.280 nan 0.000 0.594 261 F N 3.387 123.012 119.950 -0.540 0.000 2.533 261 F HA 0.006 4.533 4.527 -0.000 0.000 0.378 261 F C 1.245 176.804 175.800 -0.402 0.000 1.070 261 F CA -0.417 57.225 58.000 -0.597 0.000 1.172 261 F CB 0.500 39.036 39.000 -0.773 0.000 1.085 261 F HN 0.155 nan 8.300 nan 0.000 0.552 262 S N 2.239 117.787 115.700 -0.254 0.000 2.580 262 S HA 0.144 4.614 4.470 -0.000 0.000 0.266 262 S C 1.402 175.895 174.600 -0.178 0.000 1.354 262 S CA -0.350 57.749 58.200 -0.168 0.000 1.008 262 S CB 1.228 64.345 63.200 -0.138 0.000 0.898 262 S HN 0.853 nan 8.310 nan 0.000 0.555 263 S N 0.825 116.470 115.700 -0.092 0.000 2.402 263 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 263 S C 1.484 176.040 174.600 -0.075 0.000 1.030 263 S CA 1.789 59.948 58.200 -0.069 0.000 1.003 263 S CB -0.814 62.373 63.200 -0.021 0.000 0.813 263 S HN 0.814 nan 8.310 nan 0.000 0.477 264 D N 0.643 121.009 120.400 -0.056 0.000 2.075 264 D HA -0.051 4.589 4.640 -0.000 0.000 0.196 264 D C 1.915 178.078 176.300 -0.228 0.000 0.985 264 D CA 0.981 55.003 54.000 0.036 0.000 0.834 264 D CB -0.648 40.260 40.800 0.180 0.000 0.987 264 D HN 0.360 nan 8.370 nan 0.000 0.452 265 L N 1.366 122.183 121.223 -0.677 0.000 2.081 265 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 265 L C 1.906 178.265 176.870 -0.852 0.000 1.080 265 L CA 1.763 55.859 54.840 -1.239 0.000 0.754 265 L CB -0.301 40.839 42.059 -1.531 0.000 0.893 265 L HN -0.067 nan 8.230 nan 0.000 0.433 266 K N -0.680 119.323 120.400 -0.662 0.000 1.984 266 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 266 K C 1.863 178.281 176.600 -0.303 0.000 1.046 266 K CA 1.628 57.460 56.287 -0.757 0.000 0.934 266 K CB -0.424 31.782 32.500 -0.490 0.000 0.717 266 K HN 0.392 nan 8.250 nan 0.000 0.438 267 D N 1.034 121.363 120.400 -0.117 0.000 2.137 267 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 267 D C 1.894 178.235 176.300 0.068 0.000 0.998 267 D CA 1.485 55.508 54.000 0.038 0.000 0.839 267 D CB -0.225 40.641 40.800 0.111 0.000 0.962 267 D HN 0.082 nan 8.370 nan 0.000 0.446 268 L N -0.526 120.759 121.223 0.104 0.000 1.965 268 L HA -0.262 4.078 4.340 -0.000 0.000 0.226 268 L C 2.455 179.272 176.870 -0.089 0.000 1.083 268 L CA 1.714 56.447 54.840 -0.178 0.000 0.790 268 L CB -0.663 41.036 42.059 -0.600 0.000 0.898 268 L HN 0.196 nan 8.230 nan 0.000 0.439 269 L N -0.015 121.132 121.223 -0.125 0.000 2.089 269 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 269 L C 3.180 180.170 176.870 0.201 0.000 1.079 269 L CA 2.621 57.502 54.840 0.067 0.000 0.758 269 L CB -1.324 40.836 42.059 0.169 0.000 0.891 269 L HN 0.418 nan 8.230 nan 0.000 0.433 270 R N -0.477 120.170 120.500 0.246 0.000 2.120 270 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 270 R C 1.977 178.328 176.300 0.085 0.000 1.123 270 R CA 2.036 58.266 56.100 0.216 0.000 0.975 270 R CB -1.776 28.651 30.300 0.212 0.000 0.866 270 R HN 0.680 nan 8.270 nan 0.000 0.446 271 N N -0.534 118.161 118.700 -0.009 0.000 2.290 271 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 271 N C 1.232 176.785 175.510 0.071 0.000 1.016 271 N CA 0.815 53.814 53.050 -0.085 0.000 0.871 271 N CB 0.114 38.265 38.487 -0.560 0.000 0.987 271 N HN 0.211 nan 8.380 nan 0.000 0.431 272 L N 0.749 122.031 121.223 0.097 0.000 2.478 272 L HA 0.056 4.396 4.340 -0.000 0.000 0.223 272 L C 1.173 178.103 176.870 0.100 0.000 1.140 272 L CA 0.989 55.951 54.840 0.203 0.000 0.842 272 L CB -0.056 42.136 42.059 0.223 0.000 0.953 272 L HN 0.204 nan 8.230 nan 0.000 0.452 273 L N -0.773 120.440 121.223 -0.016 0.000 2.848 273 L HA 0.194 4.534 4.340 -0.000 0.000 0.240 273 L C 0.626 177.570 176.870 0.122 0.000 1.232 273 L CA -0.106 54.549 54.840 -0.308 0.000 1.031 273 L CB 0.037 41.893 42.059 -0.339 0.000 1.338 273 L HN 0.227 nan 8.230 nan 0.000 0.509 274 Q N -0.071 119.921 119.800 0.320 0.000 2.304 274 Q HA 0.079 4.419 4.340 -0.000 0.000 0.260 274 Q C 1.034 177.329 176.000 0.490 0.000 0.965 274 Q CA -0.237 55.784 55.803 0.363 0.000 0.898 274 Q CB 1.885 30.773 28.738 0.251 0.000 1.196 274 Q HN 0.100 nan 8.270 nan 0.000 0.402 275 V N 2.806 122.931 119.914 0.350 0.000 2.720 275 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 275 V C 0.546 176.675 176.094 0.057 0.000 1.082 275 V CA 1.628 64.006 62.300 0.131 0.000 1.101 275 V CB -0.203 31.652 31.823 0.054 0.000 0.693 275 V HN 0.771 nan 8.190 nan 0.000 0.479 276 D N 0.537 121.001 120.400 0.106 0.000 2.428 276 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 276 D C 1.207 177.572 176.300 0.109 0.000 1.123 276 D CA -0.420 53.626 54.000 0.076 0.000 0.869 276 D CB 0.730 41.572 40.800 0.070 0.000 1.032 276 D HN 0.296 nan 8.370 nan 0.000 0.506 277 L N 2.139 123.416 121.223 0.089 0.000 2.633 277 L HA 0.007 4.347 4.340 -0.000 0.000 0.235 277 L C 1.387 178.318 176.870 0.103 0.000 1.163 277 L CA 1.265 56.177 54.840 0.121 0.000 0.859 277 L CB -0.971 41.146 42.059 0.096 0.000 0.973 277 L HN 0.342 nan 8.230 nan 0.000 0.451 278 T N -1.704 112.896 114.554 0.077 0.000 3.085 278 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 278 T C 1.071 175.819 174.700 0.079 0.000 1.127 278 T CA 0.845 62.982 62.100 0.062 0.000 1.103 278 T CB -0.173 68.721 68.868 0.043 0.000 0.921 278 T HN 0.762 nan 8.240 nan 0.000 0.510 279 K N 0.324 120.791 120.400 0.111 0.000 2.895 279 K HA 0.315 4.634 4.320 -0.000 0.000 0.200 279 K C -0.021 176.702 176.600 0.205 0.000 1.133 279 K CA -0.661 55.709 56.287 0.139 0.000 1.060 279 K CB 0.595 33.168 32.500 0.121 0.000 0.735 279 K HN 0.131 nan 8.250 nan 0.000 0.451 280 R N 1.410 122.043 120.500 0.222 0.000 2.312 280 R HA 0.295 4.635 4.340 -0.000 0.000 0.311 280 R C -0.778 175.723 176.300 0.336 0.000 1.004 280 R CA -0.471 55.807 56.100 0.297 0.000 0.902 280 R CB 0.509 31.004 30.300 0.324 0.000 1.073 280 R HN 0.069 nan 8.270 nan 0.000 0.457 281 F N 2.060 122.071 119.950 0.101 0.000 2.633 281 F HA -0.016 4.511 4.527 -0.000 0.000 0.338 281 F C 1.828 177.552 175.800 -0.128 0.000 1.206 281 F CA 1.725 59.730 58.000 0.009 0.000 1.378 281 F CB 0.659 39.692 39.000 0.055 0.000 1.116 281 F HN 0.951 nan 8.300 nan 0.000 0.615 282 G N 1.525 110.088 108.800 -0.396 0.000 2.184 282 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 282 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 282 G C 0.306 174.857 174.900 -0.582 0.000 0.975 282 G CA 0.686 45.102 45.100 -1.140 0.000 0.642 282 G HN 0.728 nan 8.290 nan 0.000 0.536 283 N N -1.084 117.518 118.700 -0.162 0.000 2.142 283 N HA 0.265 5.005 4.740 -0.000 0.000 0.233 283 N C 1.120 176.624 175.510 -0.010 0.000 1.335 283 N CA -0.246 52.817 53.050 0.021 0.000 0.837 283 N CB 0.169 38.763 38.487 0.178 0.000 1.238 283 N HN 0.174 nan 8.380 nan 0.000 0.501 284 L N 0.665 121.836 121.223 -0.087 0.000 2.867 284 L HA 0.291 4.631 4.340 -0.000 0.000 0.158 284 L C 1.855 178.677 176.870 -0.080 0.000 1.387 284 L CA 0.419 55.218 54.840 -0.069 0.000 1.696 284 L CB -0.506 41.481 42.059 -0.120 0.000 2.480 284 L HN 0.032 nan 8.230 nan 0.000 0.522 285 K N 0.219 120.568 120.400 -0.085 0.000 2.099 285 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 285 K C 1.480 178.020 176.600 -0.099 0.000 1.047 285 K CA 0.835 57.078 56.287 -0.074 0.000 0.963 285 K CB -0.282 32.186 32.500 -0.054 0.000 0.759 285 K HN 0.434 nan 8.250 nan 0.000 0.451 286 N N 0.664 119.283 118.700 -0.135 0.000 2.585 286 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 286 N C 1.158 176.561 175.510 -0.178 0.000 1.102 286 N CA 0.972 53.932 53.050 -0.149 0.000 0.920 286 N CB -0.101 38.278 38.487 -0.180 0.000 0.963 286 N HN 0.355 nan 8.380 nan 0.000 0.447 287 G N 0.317 109.005 108.800 -0.187 0.000 2.543 287 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.286 287 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.286 287 G C 0.672 175.379 174.900 -0.322 0.000 1.153 287 G CA 0.221 45.207 45.100 -0.189 0.000 0.968 287 G HN 0.256 nan 8.290 nan 0.000 0.544 288 V N 2.511 122.251 119.914 -0.289 0.000 3.623 288 V HA 0.111 4.230 4.120 -0.000 0.000 0.271 288 V C 2.131 177.989 176.094 -0.394 0.000 1.248 288 V CA 1.816 63.862 62.300 -0.425 0.000 1.156 288 V CB -0.477 31.201 31.823 -0.242 0.000 0.870 288 V HN 0.576 nan 8.190 nan 0.000 0.453 289 N N 0.397 118.906 118.700 -0.319 0.000 2.409 289 N HA -0.094 4.646 4.740 -0.000 0.000 0.179 289 N C 1.216 176.564 175.510 -0.270 0.000 1.032 289 N CA 1.140 54.017 53.050 -0.289 0.000 0.898 289 N CB 0.009 38.370 38.487 -0.211 0.000 0.971 289 N HN 0.490 nan 8.380 nan 0.000 0.441 290 D N 0.876 121.046 120.400 -0.383 0.000 2.178 290 D HA 0.030 4.670 4.640 -0.000 0.000 0.202 290 D C 1.944 178.130 176.300 -0.191 0.000 0.974 290 D CA 0.487 54.183 54.000 -0.507 0.000 0.841 290 D CB 0.106 40.184 40.800 -1.204 0.000 0.953 290 D HN 0.259 nan 8.370 nan 0.000 0.478 291 I N 0.212 120.684 120.570 -0.163 0.000 2.333 291 I HA -0.155 4.015 4.170 -0.000 0.000 0.246 291 I C 2.073 178.234 176.117 0.073 0.000 1.106 291 I CA 0.745 62.125 61.300 0.134 0.000 1.411 291 I CB -0.038 37.920 38.000 -0.071 0.000 1.082 291 I HN -0.066 nan 8.210 nan 0.000 0.420 292 K N 0.822 121.104 120.400 -0.196 0.000 2.057 292 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 292 K C 1.388 178.058 176.600 0.116 0.000 1.049 292 K CA 1.204 57.349 56.287 -0.237 0.000 0.931 292 K CB -0.184 31.936 32.500 -0.633 0.000 0.714 292 K HN 0.293 nan 8.250 nan 0.000 0.440 293 N N 0.416 119.165 118.700 0.082 0.000 2.398 293 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 293 N C 0.314 175.985 175.510 0.269 0.000 1.122 293 N CA 0.297 53.434 53.050 0.146 0.000 0.866 293 N CB -0.164 38.351 38.487 0.048 0.000 0.970 293 N HN 0.240 nan 8.380 nan 0.000 0.462 294 H N 1.843 121.098 119.070 0.308 0.000 2.790 294 H HA 0.058 4.614 4.556 -0.000 0.000 0.358 294 H C 1.423 176.944 175.328 0.320 0.000 1.103 294 H CA 0.934 57.210 56.048 0.381 0.000 1.426 294 H CB 1.049 31.117 29.762 0.510 0.000 1.424 294 H HN 0.115 nan 8.280 nan 0.000 0.599 295 K N 4.295 124.953 120.400 0.430 0.000 1.987 295 K HA -0.237 4.082 4.320 -0.000 0.000 0.216 295 K C 2.120 179.001 176.600 0.468 0.000 1.051 295 K CA 1.663 58.176 56.287 0.377 0.000 0.942 295 K CB -1.725 30.902 32.500 0.212 0.000 0.722 295 K HN 0.853 nan 8.250 nan 0.000 0.444 296 W N -0.104 121.438 121.300 0.402 0.000 2.316 296 W HA -0.169 4.491 4.660 -0.000 0.000 0.279 296 W C 1.576 178.018 176.519 -0.129 0.000 1.208 296 W CA 1.783 59.116 57.345 -0.019 0.000 1.182 296 W CB -0.413 28.857 29.460 -0.317 0.000 1.134 296 W HN 0.341 nan 8.180 nan 0.000 0.560 297 F N -0.992 118.918 119.950 -0.067 0.000 2.437 297 F HA 0.158 4.685 4.527 -0.000 0.000 0.288 297 F C 2.591 178.320 175.800 -0.119 0.000 1.085 297 F CA 1.156 59.022 58.000 -0.224 0.000 1.430 297 F CB -1.206 37.837 39.000 0.071 0.000 1.120 297 F HN -0.121 nan 8.300 nan 0.000 0.556 298 A N 0.471 123.432 122.820 0.235 0.000 1.885 298 A HA -0.491 3.829 4.320 -0.000 0.000 0.260 298 A C 2.105 179.726 177.584 0.060 0.000 2.398 298 A CA 3.191 55.323 52.037 0.157 0.000 0.786 298 A CB -2.076 17.000 19.000 0.127 0.000 0.834 298 A HN 0.462 nan 8.150 nan 0.000 0.548 299 T N -1.118 113.419 114.554 -0.027 0.000 3.139 299 T HA 0.081 4.430 4.350 -0.000 0.000 0.267 299 T C 0.722 175.354 174.700 -0.113 0.000 1.164 299 T CA 1.499 63.556 62.100 -0.072 0.000 1.075 299 T CB -1.508 67.294 68.868 -0.108 0.000 0.904 299 T HN 0.998 nan 8.240 nan 0.000 0.540 300 T N 0.965 115.433 114.554 -0.143 0.000 2.723 300 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 300 T C -0.338 174.185 174.700 -0.295 0.000 0.925 300 T CA -0.865 61.048 62.100 -0.312 0.000 1.030 300 T CB 1.128 69.639 68.868 -0.594 0.000 0.905 300 T HN 0.124 nan 8.240 nan 0.000 0.502 301 D N 2.790 123.082 120.400 -0.179 0.000 2.455 301 D HA 0.095 4.735 4.640 -0.000 0.000 0.234 301 D C 0.397 176.684 176.300 -0.022 0.000 1.224 301 D CA -0.871 53.104 54.000 -0.041 0.000 0.999 301 D CB -0.216 40.581 40.800 -0.004 0.000 1.072 301 D HN 0.698 nan 8.370 nan 0.000 0.514 302 W N 2.668 124.000 121.300 0.053 0.000 2.301 302 W HA -0.254 4.406 4.660 -0.000 0.000 0.325 302 W C 2.107 178.682 176.519 0.093 0.000 1.250 302 W CA 0.191 57.574 57.345 0.063 0.000 1.261 302 W CB -0.440 29.036 29.460 0.026 0.000 1.157 302 W HN 0.365 nan 8.180 nan 0.000 0.473 303 I N 0.685 121.429 120.570 0.291 0.000 2.145 303 I HA -0.378 3.792 4.170 -0.000 0.000 0.244 303 I C 2.523 178.763 176.117 0.205 0.000 1.075 303 I CA 2.094 63.508 61.300 0.191 0.000 1.332 303 I CB -1.474 36.592 38.000 0.109 0.000 1.033 303 I HN 0.040 nan 8.210 nan 0.000 0.410 304 A N 0.242 123.156 122.820 0.158 0.000 1.933 304 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 304 A C 2.243 179.942 177.584 0.191 0.000 1.175 304 A CA 1.462 53.582 52.037 0.139 0.000 0.628 304 A CB -0.772 18.284 19.000 0.094 0.000 0.814 304 A HN 0.378 nan 8.150 nan 0.000 0.444 305 I N -1.599 119.098 120.570 0.211 0.000 2.423 305 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 305 I C 2.315 178.673 176.117 0.403 0.000 1.151 305 I CA 1.668 63.124 61.300 0.260 0.000 1.421 305 I CB -1.316 36.769 38.000 0.141 0.000 1.079 305 I HN 0.606 nan 8.210 nan 0.000 0.431 306 Y N 1.971 122.398 120.300 0.212 0.000 2.201 306 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 306 Y C 2.566 178.415 175.900 -0.085 0.000 1.119 306 Y CA 1.240 59.374 58.100 0.056 0.000 1.127 306 Y CB -0.279 38.135 38.460 -0.076 0.000 1.019 306 Y HN 0.086 nan 8.280 nan 0.000 0.514 307 Q N 0.969 120.835 119.800 0.109 0.000 2.541 307 Q HA -0.058 4.282 4.340 -0.000 0.000 0.215 307 Q C -0.280 175.641 176.000 -0.132 0.000 0.977 307 Q CA 0.732 56.522 55.803 -0.022 0.000 0.934 307 Q CB -0.118 28.671 28.738 0.085 0.000 0.988 307 Q HN 0.367 nan 8.270 nan 0.000 0.521 308 R N -2.167 118.242 120.500 -0.152 0.000 3.267 308 R HA -0.248 4.092 4.340 -0.000 0.000 0.254 308 R C 0.737 176.969 176.300 -0.113 0.000 0.993 308 R CA 0.830 56.720 56.100 -0.349 0.000 0.670 308 R CB -2.220 27.743 30.300 -0.563 0.000 1.125 308 R HN 0.328 nan 8.270 nan 0.000 0.434 309 K N 0.044 120.480 120.400 0.060 0.000 2.387 309 K HA 0.214 4.534 4.320 -0.000 0.000 0.197 309 K C 0.754 177.431 176.600 0.128 0.000 1.127 309 K CA 0.825 57.157 56.287 0.076 0.000 0.950 309 K CB 0.660 33.190 32.500 0.049 0.000 1.017 309 K HN 0.090 nan 8.250 nan 0.000 0.519 310 V N 3.370 123.414 119.914 0.216 0.000 2.475 310 V HA 0.032 4.151 4.120 -0.000 0.000 0.292 310 V C 0.399 176.506 176.094 0.021 0.000 1.003 310 V CA -0.154 62.228 62.300 0.137 0.000 1.120 310 V CB 0.235 32.190 31.823 0.221 0.000 0.937 310 V HN 0.682 nan 8.190 nan 0.000 0.476 311 E N 4.655 124.791 120.200 -0.106 0.000 2.765 311 E HA 0.138 4.487 4.350 -0.000 0.000 0.256 311 E C 0.530 176.861 176.600 -0.449 0.000 0.935 311 E CA 0.678 56.960 56.400 -0.197 0.000 0.954 311 E CB 0.369 29.952 29.700 -0.195 0.000 0.908 311 E HN 0.862 nan 8.360 nan 0.000 0.500 312 A N 6.315 128.891 122.820 -0.407 0.000 2.448 312 A HA 0.216 4.536 4.320 -0.000 0.000 0.239 312 A C -1.389 175.749 177.584 -0.744 0.000 1.080 312 A CA -0.305 51.328 52.037 -0.673 0.000 0.779 312 A CB 0.021 18.851 19.000 -0.284 0.000 1.026 312 A HN 0.794 nan 8.150 nan 0.000 0.499 313 P HA 0.175 nan 4.420 nan 0.000 0.244 313 P C -0.291 176.724 177.300 -0.475 0.000 1.191 313 P CA 0.664 63.246 63.100 -0.864 0.000 0.829 313 P CB 0.333 31.205 31.700 -1.381 0.000 1.008 314 F N 0.911 120.612 119.950 -0.415 0.000 3.483 314 F HA 0.370 4.897 4.527 -0.000 0.000 0.402 314 F C -1.121 174.614 175.800 -0.108 0.000 1.202 314 F CA -0.813 57.071 58.000 -0.193 0.000 1.337 314 F CB 0.236 39.205 39.000 -0.051 0.000 2.157 314 F HN -0.355 nan 8.300 nan 0.000 0.723 315 I N 6.674 127.077 120.570 -0.279 0.000 2.329 315 I HA 0.186 4.356 4.170 -0.000 0.000 0.295 315 I C -1.755 174.178 176.117 -0.307 0.000 1.109 315 I CA -1.473 59.709 61.300 -0.197 0.000 1.297 315 I CB 0.100 38.015 38.000 -0.142 0.000 1.433 315 I HN 0.361 nan 8.210 nan 0.000 0.509 316 P HA -0.040 nan 4.420 nan 0.000 0.264 316 P C -0.073 177.193 177.300 -0.057 0.000 1.173 316 P CA 0.378 63.401 63.100 -0.128 0.000 0.761 316 P CB 0.364 32.111 31.700 0.078 0.000 0.794 317 K N 2.463 122.849 120.400 -0.024 0.000 2.143 317 K HA 0.624 4.944 4.320 -0.000 0.000 0.272 317 K C -0.842 175.897 176.600 0.231 0.000 1.001 317 K CA -0.356 55.969 56.287 0.063 0.000 0.915 317 K CB 0.477 32.993 32.500 0.026 0.000 1.047 317 K HN 0.635 nan 8.250 nan 0.000 0.458 318 F N -0.189 119.776 119.950 0.025 0.000 2.635 318 F HA 0.591 5.118 4.527 -0.000 0.000 0.314 318 F C -0.547 175.271 175.800 0.031 0.000 1.119 318 F CA -0.501 57.530 58.000 0.053 0.000 1.000 318 F CB 1.349 40.391 39.000 0.070 0.000 1.278 318 F HN 0.679 nan 8.300 nan 0.000 0.446 319 K N 3.703 123.736 120.400 -0.612 0.000 2.559 319 K HA 0.743 5.063 4.320 -0.000 0.000 0.249 319 K C -0.031 176.123 176.600 -0.743 0.000 0.958 319 K CA -0.535 55.438 56.287 -0.522 0.000 0.901 319 K CB 0.702 33.068 32.500 -0.223 0.000 1.124 319 K HN 2.320 nan 8.250 nan 0.000 0.437 320 G N 3.899 112.259 108.800 -0.733 0.000 2.999 320 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 320 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 320 G C -2.284 172.280 174.900 -0.559 0.000 1.057 320 G CA -0.428 44.397 45.100 -0.457 0.000 0.784 320 G HN 0.746 nan 8.290 nan 0.000 0.575 321 P HA 0.364 nan 4.420 nan 0.000 0.258 321 P C 0.807 177.977 177.300 -0.218 0.000 1.187 321 P CA 1.877 65.072 63.100 0.157 0.000 0.767 321 P CB 0.488 32.253 31.700 0.109 0.000 0.770 322 G N 3.505 112.178 108.800 -0.211 0.000 2.846 322 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.254 322 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.254 322 G C -0.981 173.839 174.900 -0.133 0.000 1.017 322 G CA -0.436 44.404 45.100 -0.433 0.000 1.188 322 G HN 0.833 nan 8.290 nan 0.000 0.518 323 D N 0.400 120.817 120.400 0.028 0.000 2.861 323 D HA 0.385 5.025 4.640 -0.000 0.000 0.216 323 D C 0.672 177.106 176.300 0.223 0.000 1.323 323 D CA -0.135 53.908 54.000 0.071 0.000 0.917 323 D CB 0.598 41.381 40.800 -0.028 0.000 1.582 323 D HN 0.637 nan 8.370 nan 0.000 0.576 324 T N -1.000 113.672 114.554 0.197 0.000 3.609 324 T HA -0.012 4.338 4.350 -0.000 0.000 0.245 324 T C 1.252 176.114 174.700 0.269 0.000 0.980 324 T CA 0.197 62.481 62.100 0.307 0.000 0.940 324 T CB -0.303 68.706 68.868 0.236 0.000 1.105 324 T HN 0.284 nan 8.240 nan 0.000 0.627 325 S N 1.787 117.629 115.700 0.237 0.000 2.493 325 S HA -0.117 4.353 4.470 -0.000 0.000 0.243 325 S C 1.419 176.142 174.600 0.206 0.000 0.991 325 S CA 1.506 59.813 58.200 0.178 0.000 0.957 325 S CB -0.313 62.972 63.200 0.141 0.000 0.756 325 S HN 0.913 nan 8.310 nan 0.000 0.521 326 N N -0.985 117.877 118.700 0.272 0.000 2.486 326 N HA 0.211 4.951 4.740 -0.000 0.000 0.242 326 N C -0.303 175.263 175.510 0.094 0.000 1.083 326 N CA -0.239 52.935 53.050 0.207 0.000 0.844 326 N CB -0.457 38.193 38.487 0.271 0.000 1.527 326 N HN 0.199 nan 8.380 nan 0.000 0.462 327 F N 2.785 122.822 119.950 0.147 0.000 2.578 327 F HA 0.115 4.642 4.527 -0.000 0.000 0.381 327 F C 0.771 176.601 175.800 0.049 0.000 1.069 327 F CA -0.146 57.928 58.000 0.124 0.000 1.231 327 F CB 0.177 39.292 39.000 0.192 0.000 1.086 327 F HN -0.071 nan 8.300 nan 0.000 0.564 328 D N 2.646 123.094 120.400 0.080 0.000 2.371 328 D HA 0.062 4.702 4.640 -0.000 0.000 0.242 328 D C -0.172 175.941 176.300 -0.312 0.000 1.218 328 D CA -0.049 53.881 54.000 -0.116 0.000 0.945 328 D CB 0.506 41.162 40.800 -0.239 0.000 1.137 328 D HN 0.376 nan 8.370 nan 0.000 0.464 329 D N -0.180 119.986 120.400 -0.390 0.000 2.312 329 D HA 0.333 4.973 4.640 -0.000 0.000 0.248 329 D C -0.539 175.365 176.300 -0.660 0.000 1.086 329 D CA 0.080 53.861 54.000 -0.365 0.000 0.948 329 D CB 0.837 41.556 40.800 -0.135 0.000 1.162 329 D HN 0.254 nan 8.370 nan 0.000 0.446 330 Y N -0.208 120.137 120.300 0.075 0.000 2.442 330 Y HA 0.081 4.631 4.550 -0.000 0.000 0.330 330 Y C 0.091 176.022 175.900 0.052 0.000 1.100 330 Y CA -0.941 57.195 58.100 0.060 0.000 1.034 330 Y CB 1.252 39.751 38.460 0.064 0.000 1.285 330 Y HN 0.073 nan 8.280 nan 0.000 0.440 331 E N 3.896 124.206 120.200 0.183 0.000 2.383 331 E HA 0.008 4.357 4.350 -0.000 0.000 0.257 331 E C -0.335 176.335 176.600 0.118 0.000 1.079 331 E CA -0.010 56.461 56.400 0.118 0.000 0.934 331 E CB 0.444 30.195 29.700 0.084 0.000 0.978 331 E HN 0.512 nan 8.360 nan 0.000 0.462 332 E N 3.920 124.184 120.200 0.108 0.000 2.070 332 E HA 0.124 4.474 4.350 -0.000 0.000 0.282 332 E C 0.051 176.692 176.600 0.068 0.000 1.104 332 E CA -0.057 56.398 56.400 0.093 0.000 0.876 332 E CB 0.612 30.369 29.700 0.095 0.000 1.055 332 E HN 0.326 nan 8.360 nan 0.000 0.401 333 E N 1.718 121.953 120.200 0.058 0.000 2.855 333 E HA 0.288 4.638 4.350 -0.000 0.000 0.259 333 E C 0.620 177.248 176.600 0.047 0.000 1.390 333 E CA -0.095 56.333 56.400 0.046 0.000 1.069 333 E CB 0.358 30.079 29.700 0.036 0.000 1.172 333 E HN 0.729 nan 8.360 nan 0.000 0.668 334 E N 0.695 120.919 120.200 0.040 0.000 2.351 334 E HA 0.254 4.603 4.350 -0.000 0.000 0.255 334 E C -0.245 176.385 176.600 0.049 0.000 1.188 334 E CA -0.399 56.027 56.400 0.043 0.000 0.940 334 E CB 0.282 30.003 29.700 0.035 0.000 1.094 334 E HN 0.274 nan 8.360 nan 0.000 0.474 335 I N 2.002 122.606 120.570 0.058 0.000 2.337 335 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 335 I C 0.139 176.294 176.117 0.064 0.000 1.041 335 I CA -0.695 60.652 61.300 0.078 0.000 1.199 335 I CB 0.695 38.757 38.000 0.103 0.000 1.370 335 I HN 0.466 nan 8.210 nan 0.000 0.470 336 R N 5.163 125.693 120.500 0.049 0.000 2.272 336 R HA 0.463 4.803 4.340 -0.000 0.000 0.334 336 R C -0.492 175.833 176.300 0.041 0.000 1.117 336 R CA -0.107 56.013 56.100 0.033 0.000 0.966 336 R CB 0.868 31.178 30.300 0.015 0.000 1.049 336 R HN 0.337 nan 8.270 nan 0.000 0.477 340 N N 3.171 121.874 118.700 0.004 0.000 2.498 340 N HA 0.192 4.932 4.740 -0.000 0.000 0.287 340 N C -0.326 175.183 175.510 -0.001 0.000 1.097 340 N CA -0.261 52.790 53.050 0.003 0.000 0.973 340 N CB 0.879 39.367 38.487 0.002 0.000 1.153 340 N HN 0.139 nan 8.380 nan 0.000 0.472 341 E N 1.903 122.104 120.200 0.001 0.000 2.292 341 E HA -0.058 4.292 4.350 -0.000 0.000 0.265 341 E C -0.701 175.891 176.600 -0.013 0.000 1.093 341 E CA -0.112 56.285 56.400 -0.004 0.000 0.922 341 E CB 0.259 29.964 29.700 0.009 0.000 1.001 341 E HN 0.165 nan 8.360 nan 0.000 0.444 342 K N 4.180 124.558 120.400 -0.037 0.000 2.264 342 K HA 0.206 4.526 4.320 -0.000 0.000 0.277 342 K C -0.459 176.102 176.600 -0.065 0.000 1.067 342 K CA -0.453 55.806 56.287 -0.047 0.000 0.900 342 K CB 0.413 32.874 32.500 -0.065 0.000 1.124 342 K HN 0.638 nan 8.250 nan 0.000 0.469 343 C N 1.599 120.893 119.300 -0.009 0.000 1.470 343 C HA -0.095 4.365 4.460 -0.000 0.000 0.220 343 C C 1.450 176.498 174.990 0.097 0.000 0.693 343 C CA 0.437 59.485 59.018 0.049 0.000 3.299 343 C CB -1.486 26.281 27.740 0.045 0.000 1.904 343 C HN 1.048 nan 8.230 nan 0.000 0.274 344 G N 1.048 109.932 108.800 0.141 0.000 2.408 344 G HA2 0.452 4.412 3.960 -0.000 0.000 0.190 344 G HA3 0.452 4.412 3.960 -0.000 0.000 0.190 344 G C 1.075 176.068 174.900 0.155 0.000 1.377 344 G CA 0.821 46.021 45.100 0.166 0.000 0.690 344 G HN 1.237 nan 8.290 nan 0.000 1.014 345 K N 0.878 121.339 120.400 0.102 0.000 2.585 345 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 345 K C 1.773 178.399 176.600 0.044 0.000 1.037 345 K CA 1.904 58.228 56.287 0.062 0.000 0.964 345 K CB -0.421 32.103 32.500 0.041 0.000 0.787 345 K HN 0.487 nan 8.250 nan 0.000 0.488 346 E N -1.823 118.422 120.200 0.076 0.000 2.330 346 E HA 0.266 4.616 4.350 -0.000 0.000 0.200 346 E C 0.950 177.407 176.600 -0.239 0.000 0.922 346 E CA 0.303 56.662 56.400 -0.067 0.000 0.935 346 E CB 0.217 29.881 29.700 -0.059 0.000 0.917 346 E HN 0.536 nan 8.360 nan 0.000 0.491 347 F N 0.618 120.588 119.950 0.033 0.000 2.721 347 F HA 0.108 4.634 4.527 -0.000 0.000 0.301 347 F C 2.229 178.089 175.800 0.101 0.000 1.096 347 F CA 0.566 58.606 58.000 0.068 0.000 1.308 347 F CB -0.078 38.928 39.000 0.010 0.000 1.086 347 F HN 0.002 nan 8.300 nan 0.000 0.587 348 T N -0.022 114.647 114.554 0.192 0.000 2.616 348 T HA -0.432 3.918 4.350 -0.000 0.000 0.261 348 T C 1.960 176.739 174.700 0.131 0.000 1.105 348 T CA 2.451 64.632 62.100 0.135 0.000 1.159 348 T CB -0.629 68.282 68.868 0.071 0.000 0.856 348 T HN 0.500 nan 8.240 nan 0.000 0.449 349 E N -0.813 119.438 120.200 0.085 0.000 2.267 349 E HA -0.065 4.284 4.350 -0.000 0.000 0.197 349 E C 0.812 177.461 176.600 0.082 0.000 0.998 349 E CA 0.140 56.566 56.400 0.044 0.000 0.830 349 E CB -0.267 29.419 29.700 -0.022 0.000 0.751 349 E HN 0.656 nan 8.360 nan 0.000 0.491 350 F N 0.000 119.983 119.950 0.054 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.049 58.000 0.082 0.000 1.383 350 F CB 0.000 39.112 39.000 0.187 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574