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 1vlu_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXSSSQQIAK NARKAGNILK TISNEGRSDI LYKIHDALKA NAHAIEEANK DATA SEQUENCE IDLAVAKETG LADSLLKRLD LFKGDKFEVX LQGIKDVAEL EDPVGKVKXA DATA SEQUENCE RELDDGLTLY QVTAPVGVLL VIFESRPEVI ANITALSIKS GNAAILKGGK DATA SEQUENCE ESVNTFREXA KIVNDTIAQF QSETGVPVGS VQLIETXXDV SDLLDQDEYI DATA SEQUENCE DLVVPRGSNA LVRKIKDTTK IPVLGHADGI CSIYLDEDAD LIKAKRISLD DATA SEQUENCE AKTNXXXXXN AXETLLINPK FSKWWEVLEN LTLEGGVTIH ATKDLKTAYF DATA SEQUENCE DKLNELGKLT EAIQCKTVDA DXXXXXXXXX XSLDLAAKFV TSTESAIQHI DATA SEQUENCE NTHSSRHTDA IVTENKANAE KFXKGVDSSG VYWNASTRFA DGXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXGLDGLV SYQYQIRGDG QVASDY 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.336 175.328 0.014 0.000 0.993 0 H CA 0.000 56.054 56.048 0.010 0.000 1.023 0 H CB 0.000 29.769 29.762 0.011 0.000 1.292 3 S N 1.371 117.071 115.700 -0.000 0.000 2.356 3 S HA -0.103 4.366 4.470 -0.001 0.000 0.223 3 S C 1.883 176.478 174.600 -0.008 0.000 1.032 3 S CA 1.684 59.880 58.200 -0.006 0.000 1.005 3 S CB -1.293 61.905 63.200 -0.004 0.000 0.867 3 S HN 0.802 nan 8.310 nan 0.000 0.449 4 S N 1.567 117.267 115.700 0.001 0.000 2.365 4 S HA -0.233 4.237 4.470 -0.001 0.000 0.225 4 S C 2.126 176.731 174.600 0.009 0.000 1.039 4 S CA 1.708 59.912 58.200 0.006 0.000 1.033 4 S CB -0.558 62.652 63.200 0.016 0.000 0.887 4 S HN 0.701 nan 8.310 nan 0.000 0.447 5 Q N 0.019 119.830 119.800 0.018 0.000 2.119 5 Q HA -0.155 4.185 4.340 -0.001 0.000 0.201 5 Q C 2.245 178.201 176.000 -0.073 0.000 0.972 5 Q CA 1.195 57.015 55.803 0.028 0.000 0.847 5 Q CB -0.072 28.709 28.738 0.071 0.000 0.903 5 Q HN 0.376 nan 8.270 nan 0.000 0.433 6 Q N 0.658 120.420 119.800 -0.062 0.000 2.046 6 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 6 Q C 1.751 177.684 176.000 -0.113 0.000 0.975 6 Q CA 1.539 57.287 55.803 -0.093 0.000 0.836 6 Q CB -0.234 28.473 28.738 -0.052 0.000 0.896 6 Q HN 0.486 nan 8.270 nan 0.000 0.428 7 I N 0.098 120.624 120.570 -0.074 0.000 2.163 7 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 7 I C 2.168 178.232 176.117 -0.088 0.000 1.085 7 I CA 1.267 62.530 61.300 -0.061 0.000 1.347 7 I CB -0.490 37.492 38.000 -0.029 0.000 1.044 7 I HN 0.296 nan 8.210 nan 0.000 0.408 8 A N 0.241 123.001 122.820 -0.099 0.000 1.933 8 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 8 A C 2.362 179.747 177.584 -0.332 0.000 1.175 8 A CA 1.849 53.821 52.037 -0.107 0.000 0.628 8 A CB -0.488 18.533 19.000 0.036 0.000 0.814 8 A HN 0.356 nan 8.150 nan 0.000 0.444 9 K N -0.427 119.619 120.400 -0.591 0.000 2.097 9 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 9 K C 1.590 177.996 176.600 -0.324 0.000 1.050 9 K CA 1.374 57.201 56.287 -0.767 0.000 0.938 9 K CB -0.145 31.942 32.500 -0.688 0.000 0.718 9 K HN 0.403 nan 8.250 nan 0.000 0.442 10 N N 0.859 119.436 118.700 -0.204 0.000 2.166 10 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 10 N C 1.589 177.052 175.510 -0.077 0.000 1.019 10 N CA 1.293 54.276 53.050 -0.111 0.000 0.856 10 N CB -0.356 38.085 38.487 -0.078 0.000 0.993 10 N HN 0.272 nan 8.380 nan 0.000 0.426 11 A N 1.200 123.975 122.820 -0.076 0.000 1.902 11 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 11 A C 2.292 179.864 177.584 -0.021 0.000 1.181 11 A CA 1.615 53.631 52.037 -0.036 0.000 0.623 11 A CB -0.462 18.527 19.000 -0.019 0.000 0.818 11 A HN 0.183 nan 8.150 nan 0.000 0.443 12 R N 0.364 120.846 120.500 -0.030 0.000 2.083 12 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 12 R C 1.986 178.290 176.300 0.007 0.000 1.137 12 R CA 2.289 58.402 56.100 0.021 0.000 0.951 12 R CB -0.502 29.850 30.300 0.088 0.000 0.851 12 R HN 0.568 nan 8.270 nan 0.000 0.434 13 K N -0.388 119.997 120.400 -0.025 0.000 2.032 13 K HA -0.102 4.218 4.320 -0.001 0.000 0.209 13 K C 2.103 178.699 176.600 -0.007 0.000 1.048 13 K CA 1.631 57.909 56.287 -0.015 0.000 0.927 13 K CB -0.295 32.187 32.500 -0.030 0.000 0.712 13 K HN 0.300 nan 8.250 nan 0.000 0.441 14 A N 1.111 123.923 122.820 -0.012 0.000 1.902 14 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 14 A C 2.431 180.015 177.584 -0.000 0.000 1.181 14 A CA 1.878 53.912 52.037 -0.006 0.000 0.623 14 A CB -1.145 17.850 19.000 -0.008 0.000 0.818 14 A HN 0.440 nan 8.150 nan 0.000 0.443 15 G N -0.195 108.607 108.800 0.002 0.000 2.432 15 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 15 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 15 G C 1.380 176.285 174.900 0.009 0.000 1.135 15 G CA 0.985 46.089 45.100 0.006 0.000 0.767 15 G HN 0.516 nan 8.290 nan 0.000 0.550 16 N N 0.550 119.258 118.700 0.013 0.000 2.244 16 N HA -0.018 4.721 4.740 -0.001 0.000 0.183 16 N C 2.181 177.696 175.510 0.009 0.000 1.016 16 N CA 0.702 53.760 53.050 0.014 0.000 0.866 16 N CB -0.100 38.398 38.487 0.020 0.000 0.980 16 N HN 0.383 nan 8.380 nan 0.000 0.430 17 I N 0.064 120.638 120.570 0.006 0.000 2.277 17 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 17 I C 2.076 178.195 176.117 0.003 0.000 1.094 17 I CA 0.375 61.678 61.300 0.005 0.000 1.393 17 I CB -0.174 37.829 38.000 0.005 0.000 1.078 17 I HN 0.005 nan 8.210 nan 0.000 0.417 18 L N 2.061 123.285 121.223 0.001 0.000 2.127 18 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 18 L C 2.541 179.408 176.870 -0.006 0.000 1.089 18 L CA 1.852 56.690 54.840 -0.002 0.000 0.757 18 L CB -0.793 41.263 42.059 -0.005 0.000 0.899 18 L HN 0.285 nan 8.230 nan 0.000 0.434 19 K N -1.610 118.788 120.400 -0.004 0.000 2.360 19 K HA -0.102 4.218 4.320 -0.001 0.000 0.201 19 K C 1.258 177.853 176.600 -0.007 0.000 1.046 19 K CA 1.565 57.847 56.287 -0.007 0.000 0.945 19 K CB -0.663 31.835 32.500 -0.004 0.000 0.750 19 K HN 0.511 nan 8.250 nan 0.000 0.464 20 T N -1.409 113.143 114.554 -0.004 0.000 3.054 20 T HA 0.276 4.626 4.350 -0.001 0.000 0.255 20 T C 0.512 175.210 174.700 -0.003 0.000 1.035 20 T CA -0.706 61.392 62.100 -0.003 0.000 0.941 20 T CB 0.017 68.885 68.868 0.000 0.000 1.026 20 T HN -0.035 nan 8.240 nan 0.000 0.533 21 I N 3.688 124.256 120.570 -0.004 0.000 2.472 21 I HA 0.361 4.531 4.170 -0.001 0.000 0.290 21 I C 1.115 177.228 176.117 -0.006 0.000 1.016 21 I CA -0.830 60.468 61.300 -0.002 0.000 1.348 21 I CB 1.137 39.137 38.000 -0.000 0.000 1.417 21 I HN 0.395 nan 8.210 nan 0.000 0.521 22 S N 4.058 119.755 115.700 -0.004 0.000 2.584 22 S HA 0.010 4.480 4.470 -0.001 0.000 0.270 22 S C 1.083 175.678 174.600 -0.010 0.000 1.346 22 S CA -0.211 57.985 58.200 -0.006 0.000 1.018 22 S CB 0.538 63.737 63.200 -0.002 0.000 0.899 22 S HN 0.641 nan 8.310 nan 0.000 0.542 23 N N 1.643 120.336 118.700 -0.012 0.000 2.137 23 N HA -0.172 4.567 4.740 -0.001 0.000 0.190 23 N C 2.106 177.610 175.510 -0.009 0.000 1.017 23 N CA 2.266 55.306 53.050 -0.016 0.000 0.859 23 N CB -0.786 37.692 38.487 -0.015 0.000 1.002 23 N HN 0.884 nan 8.380 nan 0.000 0.428 24 E N -0.343 119.858 120.200 0.002 0.000 2.106 24 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 24 E C 2.173 178.782 176.600 0.015 0.000 0.984 24 E CA 1.380 57.789 56.400 0.016 0.000 0.806 24 E CB -1.587 28.122 29.700 0.015 0.000 0.750 24 E HN 0.557 nan 8.360 nan 0.000 0.458 25 G N 0.267 109.071 108.800 0.007 0.000 2.404 25 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.215 25 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.215 25 G C 2.008 176.905 174.900 -0.005 0.000 1.174 25 G CA 0.857 45.961 45.100 0.007 0.000 0.780 25 G HN 0.464 nan 8.290 nan 0.000 0.537 26 R N 0.270 120.759 120.500 -0.019 0.000 2.092 26 R HA 0.024 4.364 4.340 -0.001 0.000 0.231 26 R C 2.947 179.203 176.300 -0.074 0.000 1.119 26 R CA 1.326 57.403 56.100 -0.038 0.000 0.970 26 R CB -0.208 30.067 30.300 -0.041 0.000 0.864 26 R HN 0.296 nan 8.270 nan 0.000 0.440 27 S N 0.562 116.215 115.700 -0.078 0.000 2.387 27 S HA -0.124 4.345 4.470 -0.001 0.000 0.226 27 S C 1.359 175.859 174.600 -0.167 0.000 1.026 27 S CA 1.215 59.318 58.200 -0.163 0.000 0.972 27 S CB -0.153 62.992 63.200 -0.091 0.000 0.814 27 S HN 0.302 nan 8.310 nan 0.000 0.477 28 D N 1.521 121.922 120.400 0.000 0.000 2.097 28 D HA -0.078 4.562 4.640 -0.001 0.000 0.195 28 D C 1.748 178.047 176.300 -0.001 0.000 0.989 28 D CA 0.677 54.726 54.000 0.082 0.000 0.827 28 D CB -0.283 40.540 40.800 0.039 0.000 0.966 28 D HN 0.192 nan 8.370 nan 0.000 0.456 29 I N 0.418 120.967 120.570 -0.036 0.000 2.361 29 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 29 I C 2.052 178.136 176.117 -0.054 0.000 1.133 29 I CA 0.890 62.170 61.300 -0.034 0.000 1.413 29 I CB -0.313 37.691 38.000 0.007 0.000 1.073 29 I HN 0.144 nan 8.210 nan 0.000 0.424 30 L N -1.463 119.683 121.223 -0.128 0.000 2.083 30 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 30 L C 2.337 179.112 176.870 -0.159 0.000 1.083 30 L CA 1.171 55.900 54.840 -0.184 0.000 0.752 30 L CB -0.831 41.045 42.059 -0.305 0.000 0.899 30 L HN 0.203 nan 8.230 nan 0.000 0.433 31 Y N 0.431 120.695 120.300 -0.059 0.000 2.263 31 Y HA -0.142 4.407 4.550 -0.001 0.000 0.292 31 Y C 2.604 178.479 175.900 -0.041 0.000 1.130 31 Y CA 0.800 58.858 58.100 -0.071 0.000 1.179 31 Y CB -0.300 38.092 38.460 -0.113 0.000 0.998 31 Y HN 0.033 nan 8.280 nan 0.000 0.532 32 K N -0.011 120.407 120.400 0.030 0.000 2.155 32 K HA -0.074 4.245 4.320 -0.001 0.000 0.203 32 K C 2.071 178.698 176.600 0.045 0.000 1.052 32 K CA 1.127 57.361 56.287 -0.089 0.000 0.948 32 K CB -0.518 31.746 32.500 -0.395 0.000 0.728 32 K HN 0.371 nan 8.250 nan 0.000 0.448 33 I N 0.774 121.381 120.570 0.061 0.000 2.252 33 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 33 I C 2.758 178.928 176.117 0.089 0.000 1.102 33 I CA 1.057 62.404 61.300 0.078 0.000 1.385 33 I CB -0.396 37.632 38.000 0.046 0.000 1.064 33 I HN 0.283 nan 8.210 nan 0.000 0.414 34 H N 1.440 120.514 119.070 0.006 0.000 2.289 34 H HA -0.236 4.320 4.556 -0.001 0.000 0.296 34 H C 1.600 176.951 175.328 0.037 0.000 1.091 34 H CA 2.347 58.399 56.048 0.006 0.000 1.274 34 H CB -0.098 29.677 29.762 0.022 0.000 1.364 34 H HN 0.292 nan 8.280 nan 0.000 0.490 35 D N 0.441 120.956 120.400 0.193 0.000 2.117 35 D HA -0.095 4.545 4.640 -0.001 0.000 0.197 35 D C 2.283 178.627 176.300 0.074 0.000 0.987 35 D CA 1.416 55.496 54.000 0.133 0.000 0.829 35 D CB -0.542 40.339 40.800 0.135 0.000 0.961 35 D HN 0.516 nan 8.370 nan 0.000 0.460 36 A N 0.340 123.216 122.820 0.094 0.000 1.968 36 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 36 A C 2.376 180.020 177.584 0.100 0.000 1.169 36 A CA 0.650 52.754 52.037 0.111 0.000 0.638 36 A CB -0.573 18.512 19.000 0.142 0.000 0.812 36 A HN 0.185 nan 8.150 nan 0.000 0.446 37 L N -0.970 120.298 121.223 0.075 0.000 2.109 37 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 37 L C 2.571 179.555 176.870 0.190 0.000 1.086 37 L CA 1.731 56.645 54.840 0.123 0.000 0.760 37 L CB -0.341 41.758 42.059 0.067 0.000 0.910 37 L HN 0.405 nan 8.230 nan 0.000 0.437 38 K N 0.467 120.894 120.400 0.046 0.000 2.026 38 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 38 K C 2.114 178.800 176.600 0.144 0.000 1.048 38 K CA 1.366 57.714 56.287 0.101 0.000 0.929 38 K CB -0.130 32.331 32.500 -0.065 0.000 0.713 38 K HN 0.237 nan 8.250 nan 0.000 0.439 39 A N 0.886 123.768 122.820 0.103 0.000 2.019 39 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 39 A C 1.286 178.933 177.584 0.104 0.000 1.164 39 A CA 1.472 53.568 52.037 0.097 0.000 0.644 39 A CB -0.270 18.783 19.000 0.088 0.000 0.805 39 A HN 0.379 nan 8.150 nan 0.000 0.449 40 N N -0.507 118.267 118.700 0.123 0.000 2.273 40 N HA 0.301 5.041 4.740 -0.001 0.000 0.231 40 N C 1.246 176.820 175.510 0.106 0.000 1.134 40 N CA 0.679 53.793 53.050 0.108 0.000 0.856 40 N CB 0.554 39.102 38.487 0.101 0.000 1.068 40 N HN 0.437 nan 8.380 nan 0.000 0.510 41 A N 0.200 123.098 122.820 0.130 0.000 1.933 41 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 41 A C 2.012 179.517 177.584 -0.131 0.000 1.175 41 A CA 1.355 53.424 52.037 0.054 0.000 0.628 41 A CB -0.632 18.452 19.000 0.140 0.000 0.814 41 A HN 0.360 nan 8.150 nan 0.000 0.444 42 H N 0.270 119.248 119.070 -0.153 0.000 2.290 42 H HA -0.045 4.510 4.556 -0.001 0.000 0.298 42 H C 2.200 177.403 175.328 -0.210 0.000 1.087 42 H CA 2.182 58.103 56.048 -0.212 0.000 1.291 42 H CB -0.391 29.297 29.762 -0.123 0.000 1.369 42 H HN 0.375 nan 8.280 nan 0.000 0.492 43 A N 0.431 123.147 122.820 -0.174 0.000 1.978 43 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 43 A C 2.585 180.060 177.584 -0.182 0.000 1.170 43 A CA 1.777 53.703 52.037 -0.186 0.000 0.636 43 A CB -0.872 18.097 19.000 -0.052 0.000 0.810 43 A HN 0.548 nan 8.150 nan 0.000 0.448 44 I N -0.989 119.499 120.570 -0.136 0.000 2.315 44 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 44 I C 2.527 178.514 176.117 -0.215 0.000 1.117 44 I CA 1.611 62.875 61.300 -0.060 0.000 1.404 44 I CB -0.317 37.762 38.000 0.132 0.000 1.071 44 I HN 0.475 nan 8.210 nan 0.000 0.419 45 E N 0.924 120.730 120.200 -0.656 0.000 2.072 45 E HA -0.222 4.127 4.350 -0.001 0.000 0.191 45 E C 2.053 178.344 176.600 -0.515 0.000 0.985 45 E CA 1.028 56.826 56.400 -1.003 0.000 0.801 45 E CB 0.187 29.027 29.700 -1.432 0.000 0.750 45 E HN 0.336 nan 8.360 nan 0.000 0.452 46 E N 0.420 120.334 120.200 -0.478 0.000 2.085 46 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 46 E C 1.896 178.371 176.600 -0.208 0.000 0.994 46 E CA 1.166 57.364 56.400 -0.336 0.000 0.801 46 E CB -0.444 29.042 29.700 -0.356 0.000 0.743 46 E HN 0.357 nan 8.360 nan 0.000 0.453 47 A N 1.708 124.424 122.820 -0.175 0.000 1.873 47 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 47 A C 2.107 179.637 177.584 -0.091 0.000 1.186 47 A CA 1.550 53.525 52.037 -0.104 0.000 0.616 47 A CB -0.773 18.188 19.000 -0.066 0.000 0.823 47 A HN 0.301 nan 8.150 nan 0.000 0.442 48 N N -0.128 118.523 118.700 -0.082 0.000 2.137 48 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 48 N C 1.682 177.157 175.510 -0.059 0.000 1.017 48 N CA 1.582 54.606 53.050 -0.042 0.000 0.859 48 N CB -0.177 38.357 38.487 0.078 0.000 1.002 48 N HN 0.492 nan 8.380 nan 0.000 0.428 49 K N 0.429 120.770 120.400 -0.098 0.000 2.103 49 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 49 K C 2.104 178.665 176.600 -0.065 0.000 1.048 49 K CA 1.006 57.242 56.287 -0.085 0.000 0.930 49 K CB -0.058 32.372 32.500 -0.116 0.000 0.716 49 K HN 0.320 nan 8.250 nan 0.000 0.444 50 I N 1.055 121.583 120.570 -0.069 0.000 2.353 50 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 50 I C 1.758 177.848 176.117 -0.046 0.000 1.119 50 I CA 0.954 62.222 61.300 -0.054 0.000 1.417 50 I CB -0.238 37.730 38.000 -0.054 0.000 1.078 50 I HN 0.100 nan 8.210 nan 0.000 0.421 51 D N 1.151 121.518 120.400 -0.055 0.000 2.084 51 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 51 D C 2.383 178.661 176.300 -0.037 0.000 0.990 51 D CA 1.341 55.308 54.000 -0.054 0.000 0.826 51 D CB -0.348 40.402 40.800 -0.085 0.000 0.971 51 D HN 0.252 nan 8.370 nan 0.000 0.453 52 L N 1.061 122.266 121.223 -0.031 0.000 1.971 52 L HA -0.232 4.108 4.340 -0.001 0.000 0.215 52 L C 2.694 179.554 176.870 -0.017 0.000 1.072 52 L CA 1.586 56.415 54.840 -0.017 0.000 0.758 52 L CB -0.677 41.375 42.059 -0.012 0.000 0.889 52 L HN -0.030 nan 8.230 nan 0.000 0.433 53 A N -0.384 122.423 122.820 -0.022 0.000 1.917 53 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 53 A C 2.359 179.933 177.584 -0.016 0.000 1.182 53 A CA 2.206 54.231 52.037 -0.020 0.000 0.633 53 A CB -0.960 18.025 19.000 -0.025 0.000 0.819 53 A HN 0.229 nan 8.150 nan 0.000 0.448 54 V N -0.535 119.368 119.914 -0.019 0.000 2.358 54 V HA -0.172 3.948 4.120 -0.001 0.000 0.246 54 V C 2.960 179.048 176.094 -0.010 0.000 1.047 54 V CA 1.831 64.122 62.300 -0.015 0.000 1.035 54 V CB -1.017 30.796 31.823 -0.017 0.000 0.658 54 V HN 0.611 nan 8.190 nan 0.000 0.452 55 A N -0.869 121.945 122.820 -0.010 0.000 2.119 55 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 55 A C 2.228 179.811 177.584 -0.001 0.000 1.153 55 A CA 1.207 53.242 52.037 -0.004 0.000 0.692 55 A CB -0.352 18.646 19.000 -0.004 0.000 0.799 55 A HN 0.517 nan 8.150 nan 0.000 0.458 56 K N -0.323 120.076 120.400 -0.003 0.000 2.155 56 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 56 K C 1.703 178.303 176.600 -0.000 0.000 1.052 56 K CA 1.434 57.721 56.287 -0.001 0.000 0.948 56 K CB -0.006 32.492 32.500 -0.002 0.000 0.728 56 K HN 0.655 nan 8.250 nan 0.000 0.448 57 E N 0.094 120.293 120.200 -0.002 0.000 2.034 57 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 57 E C 0.336 176.936 176.600 0.000 0.000 0.963 57 E CA 0.756 57.156 56.400 -0.001 0.000 0.831 57 E CB -0.042 29.656 29.700 -0.003 0.000 0.801 57 E HN 0.172 nan 8.360 nan 0.000 0.463 58 T N 0.850 115.404 114.554 -0.000 0.000 2.771 58 T HA 0.413 4.762 4.350 -0.001 0.000 0.277 58 T C 0.665 175.368 174.700 0.003 0.000 0.919 58 T CA -0.079 62.022 62.100 0.001 0.000 1.163 58 T CB 0.268 69.136 68.868 0.000 0.000 0.876 58 T HN 0.532 nan 8.240 nan 0.000 0.545 59 G N 2.324 111.127 108.800 0.005 0.000 2.553 59 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.242 59 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.242 59 G C -0.010 174.895 174.900 0.008 0.000 1.277 59 G CA 0.103 45.207 45.100 0.007 0.000 0.910 59 G HN 1.073 nan 8.290 nan 0.000 0.576 60 L N -2.151 119.078 121.223 0.010 0.000 1.315 60 L HA 0.434 4.774 4.340 -0.001 0.000 0.105 60 L C 2.448 179.326 176.870 0.013 0.000 1.415 60 L CA 1.614 56.460 54.840 0.010 0.000 1.170 60 L CB -0.988 41.077 42.059 0.009 0.000 2.420 60 L HN 2.753 nan 8.230 nan 0.000 0.465 61 A N 0.257 123.086 122.820 0.015 0.000 1.696 61 A HA -0.477 3.842 4.320 -0.001 0.000 0.226 61 A C 1.081 178.676 177.584 0.018 0.000 0.363 61 A CA 2.917 54.965 52.037 0.018 0.000 1.098 61 A CB -1.631 17.381 19.000 0.021 0.000 1.457 61 A HN 0.781 nan 8.150 nan 0.000 0.714 62 D N -3.652 116.758 120.400 0.017 0.000 2.394 62 D HA -0.198 4.441 4.640 -0.001 0.000 0.169 62 D C 1.075 177.387 176.300 0.019 0.000 1.214 62 D CA 2.526 56.536 54.000 0.017 0.000 1.131 62 D CB -1.574 39.234 40.800 0.015 0.000 1.157 62 D HN 1.020 nan 8.370 nan 0.000 0.455 63 S N -1.271 114.442 115.700 0.021 0.000 2.425 63 S HA 0.133 4.602 4.470 -0.001 0.000 0.225 63 S C 2.325 176.940 174.600 0.027 0.000 1.024 63 S CA 1.663 59.877 58.200 0.024 0.000 0.951 63 S CB -0.132 63.084 63.200 0.025 0.000 0.796 63 S HN 0.544 nan 8.310 nan 0.000 0.498 64 L N 0.518 121.757 121.223 0.028 0.000 2.240 64 L HA 0.395 4.734 4.340 -0.001 0.000 0.211 64 L C 2.385 179.271 176.870 0.028 0.000 1.106 64 L CA 1.417 56.276 54.840 0.031 0.000 0.793 64 L CB -1.510 40.569 42.059 0.034 0.000 0.927 64 L HN 0.500 nan 8.230 nan 0.000 0.446 65 L N 0.358 121.594 121.223 0.022 0.000 2.217 65 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 65 L C 3.087 179.970 176.870 0.021 0.000 1.107 65 L CA 2.025 56.876 54.840 0.019 0.000 0.783 65 L CB -0.556 41.511 42.059 0.015 0.000 0.919 65 L HN 0.477 nan 8.230 nan 0.000 0.442 66 K N -0.928 119.485 120.400 0.023 0.000 2.116 66 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 66 K C 2.133 178.749 176.600 0.026 0.000 1.052 66 K CA 1.257 57.558 56.287 0.024 0.000 0.952 66 K CB -0.925 31.589 32.500 0.023 0.000 0.729 66 K HN 0.288 nan 8.250 nan 0.000 0.446 67 R N -0.368 120.149 120.500 0.028 0.000 2.323 67 R HA 0.205 4.545 4.340 -0.001 0.000 0.198 67 R C 1.801 178.123 176.300 0.036 0.000 0.988 67 R CA 0.842 56.962 56.100 0.032 0.000 1.041 67 R CB -0.911 29.412 30.300 0.037 0.000 0.926 67 R HN 0.508 nan 8.270 nan 0.000 0.476 68 L N -0.005 121.235 121.223 0.029 0.000 2.638 68 L HA 0.389 4.728 4.340 -0.001 0.000 0.232 68 L C 0.239 177.120 176.870 0.019 0.000 1.099 68 L CA 0.711 55.563 54.840 0.020 0.000 0.883 68 L CB 0.657 42.722 42.059 0.011 0.000 1.136 68 L HN -0.030 nan 8.230 nan 0.000 0.492 69 D N 0.279 120.698 120.400 0.031 0.000 2.563 69 D HA 0.020 4.659 4.640 -0.001 0.000 0.222 69 D C 1.473 177.805 176.300 0.054 0.000 1.145 69 D CA -0.092 53.941 54.000 0.054 0.000 1.001 69 D CB 0.432 41.265 40.800 0.055 0.000 1.049 69 D HN 0.114 nan 8.370 nan 0.000 0.515 70 L N 2.575 123.820 121.223 0.036 0.000 2.283 70 L HA -0.166 4.174 4.340 -0.001 0.000 0.217 70 L C 0.868 177.572 176.870 -0.277 0.000 1.104 70 L CA 1.783 56.568 54.840 -0.092 0.000 0.772 70 L CB -0.457 41.528 42.059 -0.123 0.000 0.899 70 L HN 0.287 nan 8.230 nan 0.000 0.439 71 F N -0.432 119.516 119.950 -0.003 0.000 2.639 71 F HA 0.330 4.857 4.527 -0.001 0.000 0.302 71 F C 1.376 177.181 175.800 0.008 0.000 1.097 71 F CA 0.201 58.191 58.000 -0.017 0.000 1.294 71 F CB -0.662 38.277 39.000 -0.102 0.000 1.027 71 F HN -0.104 nan 8.300 nan 0.000 0.550 72 K N 1.037 121.506 120.400 0.114 0.000 2.322 72 K HA 0.626 4.946 4.320 -0.001 0.000 0.283 72 K C 1.028 177.663 176.600 0.057 0.000 1.042 72 K CA 0.114 56.447 56.287 0.078 0.000 0.958 72 K CB -0.451 32.082 32.500 0.055 0.000 0.984 72 K HN 0.542 nan 8.250 nan 0.000 0.473 73 G N 1.341 110.176 108.800 0.059 0.000 2.547 73 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.271 73 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.271 73 G C 0.185 175.120 174.900 0.057 0.000 1.209 73 G CA 0.691 45.820 45.100 0.049 0.000 0.959 73 G HN 1.516 nan 8.290 nan 0.000 0.563 74 D N 0.023 120.448 120.400 0.042 0.000 2.643 74 D HA 0.205 4.845 4.640 -0.001 0.000 0.244 74 D C 1.328 177.641 176.300 0.020 0.000 1.257 74 D CA 0.288 54.316 54.000 0.045 0.000 0.831 74 D CB 0.454 41.276 40.800 0.037 0.000 1.043 74 D HN 0.607 nan 8.370 nan 0.000 0.488 75 K N -0.403 120.002 120.400 0.009 0.000 2.057 75 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 75 K C 1.451 178.023 176.600 -0.047 0.000 1.049 75 K CA 0.895 57.169 56.287 -0.021 0.000 0.931 75 K CB -0.174 32.312 32.500 -0.025 0.000 0.714 75 K HN 0.122 nan 8.250 nan 0.000 0.440 76 F N 2.112 121.910 119.950 -0.254 0.000 2.186 76 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 76 F C 1.675 177.377 175.800 -0.163 0.000 1.090 76 F CA 1.509 59.308 58.000 -0.335 0.000 1.307 76 F CB 0.086 38.703 39.000 -0.638 0.000 1.019 76 F HN 0.038 nan 8.300 nan 0.000 0.489 77 E N -0.100 120.045 120.200 -0.092 0.000 2.152 77 E HA -0.021 4.329 4.350 -0.001 0.000 0.192 77 E C 1.125 177.653 176.600 -0.120 0.000 0.983 77 E CA 0.453 56.784 56.400 -0.116 0.000 0.818 77 E CB -0.383 29.327 29.700 0.017 0.000 0.758 77 E HN 0.143 nan 8.360 nan 0.000 0.467 81 Q N 1.648 121.450 119.800 0.004 0.000 2.077 81 Q HA -0.115 4.225 4.340 -0.001 0.000 0.206 81 Q C 1.937 177.927 176.000 -0.017 0.000 0.989 81 Q CA 2.712 58.522 55.803 0.012 0.000 0.853 81 Q CB -0.665 28.066 28.738 -0.011 0.000 0.907 81 Q HN 0.477 nan 8.270 nan 0.000 0.418 82 G N 0.253 109.029 108.800 -0.041 0.000 2.469 82 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 82 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 82 G C 1.441 176.306 174.900 -0.060 0.000 1.136 82 G CA 1.136 46.204 45.100 -0.053 0.000 0.759 82 G HN 0.449 nan 8.290 nan 0.000 0.562 83 I N 0.120 120.664 120.570 -0.044 0.000 2.226 83 I HA -0.126 4.043 4.170 -0.001 0.000 0.245 83 I C 2.802 178.843 176.117 -0.126 0.000 1.100 83 I CA 1.184 62.446 61.300 -0.064 0.000 1.374 83 I CB -0.160 37.838 38.000 -0.003 0.000 1.057 83 I HN 0.075 nan 8.210 nan 0.000 0.413 84 K N 0.592 120.930 120.400 -0.104 0.000 2.057 84 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 84 K C 1.757 178.301 176.600 -0.093 0.000 1.049 84 K CA 1.671 57.879 56.287 -0.132 0.000 0.931 84 K CB -0.203 32.225 32.500 -0.121 0.000 0.714 84 K HN 0.292 nan 8.250 nan 0.000 0.440 85 D N 0.462 120.821 120.400 -0.069 0.000 2.092 85 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 85 D C 2.005 178.260 176.300 -0.075 0.000 0.994 85 D CA 1.078 55.045 54.000 -0.055 0.000 0.828 85 D CB -0.462 40.312 40.800 -0.045 0.000 0.963 85 D HN -0.068 nan 8.370 nan 0.000 0.450 86 V N 1.580 121.438 119.914 -0.094 0.000 2.332 86 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 86 V C 2.532 178.541 176.094 -0.141 0.000 1.055 86 V CA 1.863 64.100 62.300 -0.104 0.000 1.038 86 V CB -0.832 30.929 31.823 -0.103 0.000 0.651 86 V HN 0.202 nan 8.190 nan 0.000 0.450 87 A N -0.610 122.076 122.820 -0.223 0.000 1.972 87 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 87 A C 2.123 179.586 177.584 -0.202 0.000 1.169 87 A CA 1.810 53.639 52.037 -0.347 0.000 0.635 87 A CB -0.406 18.114 19.000 -0.801 0.000 0.810 87 A HN 0.619 nan 8.150 nan 0.000 0.446 88 E N -0.575 119.566 120.200 -0.099 0.000 2.435 88 E HA 0.153 4.503 4.350 -0.001 0.000 0.195 88 E C 0.026 176.616 176.600 -0.017 0.000 1.029 88 E CA -0.383 56.015 56.400 -0.003 0.000 0.865 88 E CB -0.091 29.624 29.700 0.024 0.000 0.833 88 E HN 0.590 nan 8.360 nan 0.000 0.510 89 L N 1.529 122.727 121.223 -0.042 0.000 2.479 89 L HA 0.087 4.427 4.340 -0.001 0.000 0.270 89 L C 0.946 177.799 176.870 -0.028 0.000 1.236 89 L CA -0.062 54.757 54.840 -0.034 0.000 0.823 89 L CB -0.015 42.018 42.059 -0.044 0.000 1.098 89 L HN 0.134 nan 8.230 nan 0.000 0.500 90 E N 1.053 121.240 120.200 -0.021 0.000 2.383 90 E HA 0.011 4.360 4.350 -0.001 0.000 0.264 90 E C -0.289 176.297 176.600 -0.024 0.000 1.050 90 E CA -0.680 55.709 56.400 -0.018 0.000 0.896 90 E CB 0.372 30.064 29.700 -0.013 0.000 0.982 90 E HN 0.628 nan 8.360 nan 0.000 0.424 91 D N 2.296 122.682 120.400 -0.022 0.000 2.570 91 D HA -0.032 4.607 4.640 -0.001 0.000 0.243 91 D C -1.312 174.972 176.300 -0.027 0.000 1.171 91 D CA -1.361 52.623 54.000 -0.026 0.000 0.879 91 D CB 1.205 41.992 40.800 -0.022 0.000 1.143 91 D HN 0.224 nan 8.370 nan 0.000 0.511 92 P HA -0.002 nan 4.420 nan 0.000 0.245 92 P C -0.094 177.182 177.300 -0.039 0.000 1.212 92 P CA 0.095 63.173 63.100 -0.037 0.000 0.774 92 P CB 0.460 32.132 31.700 -0.048 0.000 0.999 93 V N -0.465 119.428 119.914 -0.034 0.000 2.628 93 V HA 0.629 4.749 4.120 -0.001 0.000 0.306 93 V C 1.259 177.339 176.094 -0.024 0.000 1.045 93 V CA 0.218 62.498 62.300 -0.034 0.000 0.905 93 V CB 1.036 32.837 31.823 -0.036 0.000 0.997 93 V HN 0.289 nan 8.190 nan 0.000 0.436 94 G N 3.464 112.252 108.800 -0.020 0.000 2.179 94 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 94 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 94 G C 0.160 175.052 174.900 -0.013 0.000 0.977 94 G CA 0.134 45.222 45.100 -0.020 0.000 0.641 94 G HN 0.608 nan 8.290 nan 0.000 0.533 95 K N 0.573 120.975 120.400 0.002 0.000 2.322 95 K HA 0.458 4.777 4.320 -0.001 0.000 0.283 95 K C 0.502 177.123 176.600 0.035 0.000 1.042 95 K CA -0.518 55.778 56.287 0.016 0.000 0.958 95 K CB 1.921 34.435 32.500 0.024 0.000 0.984 95 K HN 0.032 nan 8.250 nan 0.000 0.473 96 V N 5.567 125.499 119.914 0.030 0.000 2.415 96 V HA 0.024 4.143 4.120 -0.001 0.000 0.267 96 V C 0.624 176.752 176.094 0.056 0.000 1.042 96 V CA -0.051 62.283 62.300 0.057 0.000 1.000 96 V CB 0.138 32.010 31.823 0.082 0.000 1.015 96 V HN 0.602 nan 8.190 nan 0.000 0.478 100 R N 1.802 122.155 120.500 -0.246 0.000 2.515 100 R HA 0.476 4.815 4.340 -0.001 0.000 0.291 100 R C -1.067 175.130 176.300 -0.171 0.000 1.046 100 R CA -0.337 55.669 56.100 -0.156 0.000 0.914 100 R CB 1.516 31.754 30.300 -0.104 0.000 1.191 100 R HN 0.797 nan 8.270 nan 0.000 0.435 101 E N 5.416 125.545 120.200 -0.118 0.000 2.104 101 E HA 0.035 4.385 4.350 -0.001 0.000 0.278 101 E C 0.450 177.008 176.600 -0.069 0.000 1.127 101 E CA -0.072 56.273 56.400 -0.092 0.000 0.897 101 E CB 0.679 30.344 29.700 -0.059 0.000 1.043 101 E HN 0.675 nan 8.360 nan 0.000 0.410 102 L N 3.254 124.436 121.223 -0.069 0.000 2.156 102 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 102 L C 0.830 177.680 176.870 -0.034 0.000 1.095 102 L CA 0.720 55.530 54.840 -0.049 0.000 0.770 102 L CB -0.015 42.017 42.059 -0.046 0.000 0.914 102 L HN 0.533 nan 8.230 nan 0.000 0.439 103 D N -2.805 117.577 120.400 -0.030 0.000 2.755 103 D HA 0.079 4.718 4.640 -0.001 0.000 0.277 103 D C -1.509 174.782 176.300 -0.014 0.000 1.261 103 D CA -0.694 53.295 54.000 -0.019 0.000 0.759 103 D CB 1.043 41.835 40.800 -0.014 0.000 1.279 103 D HN -0.235 nan 8.370 nan 0.000 0.420 104 D N 0.308 120.703 120.400 -0.008 0.000 2.472 104 D HA 0.385 5.024 4.640 -0.001 0.000 0.248 104 D C 1.264 177.565 176.300 0.002 0.000 1.174 104 D CA 1.966 55.965 54.000 -0.003 0.000 0.883 104 D CB 0.585 41.385 40.800 -0.001 0.000 1.149 104 D HN 0.692 nan 8.370 nan 0.000 0.488 105 G N 2.599 111.403 108.800 0.007 0.000 2.166 105 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 105 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 105 G C 0.189 175.100 174.900 0.019 0.000 0.986 105 G CA 0.273 45.383 45.100 0.017 0.000 0.683 105 G HN 0.470 nan 8.290 nan 0.000 0.527 106 L N 1.869 123.095 121.223 0.005 0.000 2.345 106 L HA 0.730 5.069 4.340 -0.001 0.000 0.274 106 L C -0.104 176.748 176.870 -0.030 0.000 0.999 106 L CA -0.235 54.605 54.840 0.000 0.000 0.849 106 L CB 1.759 43.816 42.059 -0.004 0.000 1.220 106 L HN 0.087 nan 8.230 nan 0.000 0.422 107 T N 4.952 119.485 114.554 -0.036 0.000 2.841 107 T HA 0.522 4.872 4.350 -0.001 0.000 0.283 107 T C -0.886 173.682 174.700 -0.220 0.000 1.000 107 T CA -0.451 61.547 62.100 -0.169 0.000 0.977 107 T CB 1.745 70.463 68.868 -0.250 0.000 0.979 107 T HN 0.431 nan 8.240 nan 0.000 0.446 108 L N 3.573 124.622 121.223 -0.289 0.000 2.307 108 L HA 0.628 4.967 4.340 -0.001 0.000 0.282 108 L C -1.675 174.934 176.870 -0.436 0.000 1.051 108 L CA -0.329 54.390 54.840 -0.200 0.000 0.804 108 L CB 0.244 42.259 42.059 -0.073 0.000 1.197 108 L HN 0.610 nan 8.230 nan 0.000 0.431 109 Y N 2.903 123.238 120.300 0.058 0.000 2.425 109 Y HA 0.462 5.012 4.550 -0.001 0.000 0.344 109 Y C -0.274 175.622 175.900 -0.005 0.000 0.969 109 Y CA -0.629 57.484 58.100 0.022 0.000 1.052 109 Y CB 1.603 40.066 38.460 0.006 0.000 1.215 109 Y HN 0.527 nan 8.280 nan 0.000 0.451 110 Q N 3.019 122.852 119.800 0.055 0.000 2.368 110 Q HA 0.630 4.970 4.340 -0.001 0.000 0.256 110 Q C -1.771 174.182 176.000 -0.079 0.000 0.980 110 Q CA -0.546 55.132 55.803 -0.208 0.000 0.887 110 Q CB 1.033 29.554 28.738 -0.361 0.000 1.221 110 Q HN 0.638 nan 8.270 nan 0.000 0.458 111 V N 3.087 122.979 119.914 -0.036 0.000 2.604 111 V HA 0.344 4.463 4.120 -0.001 0.000 0.305 111 V C 0.233 176.397 176.094 0.116 0.000 1.043 111 V CA -0.916 61.412 62.300 0.047 0.000 0.888 111 V CB 1.774 33.603 31.823 0.011 0.000 0.995 111 V HN 0.934 nan 8.190 nan 0.000 0.429 112 T N 1.786 116.412 114.554 0.119 0.000 2.930 112 T HA 0.653 5.003 4.350 -0.001 0.000 0.306 112 T C -0.083 174.597 174.700 -0.032 0.000 1.045 112 T CA 0.181 62.292 62.100 0.018 0.000 1.134 112 T CB 1.122 69.975 68.868 -0.025 0.000 0.961 112 T HN 1.362 nan 8.240 nan 0.000 0.545 113 A N 3.781 126.553 122.820 -0.080 0.000 2.556 113 A HA 0.827 5.147 4.320 -0.001 0.000 0.294 113 A C -3.015 174.521 177.584 -0.079 0.000 1.091 113 A CA -2.197 49.805 52.037 -0.058 0.000 0.704 113 A CB 1.121 20.102 19.000 -0.031 0.000 1.300 113 A HN 0.635 nan 8.150 nan 0.000 0.406 114 P HA 0.211 nan 4.420 nan 0.000 0.270 114 P C 1.010 178.279 177.300 -0.053 0.000 1.223 114 P CA -0.223 62.844 63.100 -0.055 0.000 0.785 114 P CB 0.569 32.248 31.700 -0.034 0.000 0.923 115 V N 0.830 120.712 119.914 -0.054 0.000 2.343 115 V HA -0.080 4.040 4.120 -0.001 0.000 0.247 115 V C 1.708 177.794 176.094 -0.013 0.000 1.051 115 V CA 2.831 65.109 62.300 -0.038 0.000 1.036 115 V CB -1.457 30.344 31.823 -0.036 0.000 0.654 115 V HN 1.035 nan 8.190 nan 0.000 0.451 116 G N -1.129 107.665 108.800 -0.009 0.000 1.676 116 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.199 116 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.199 116 G C -0.347 174.561 174.900 0.012 0.000 1.990 116 G CA -0.054 45.051 45.100 0.007 0.000 1.393 116 G HN 0.375 nan 8.290 nan 0.000 0.449 117 V N 2.339 122.266 119.914 0.022 0.000 2.487 117 V HA 0.685 4.805 4.120 -0.001 0.000 0.298 117 V C -0.014 176.093 176.094 0.022 0.000 1.028 117 V CA -0.526 61.789 62.300 0.026 0.000 0.860 117 V CB 1.363 33.214 31.823 0.046 0.000 0.991 117 V HN 0.562 nan 8.190 nan 0.000 0.427 118 L N 5.355 126.586 121.223 0.014 0.000 2.295 118 L HA 0.582 4.922 4.340 -0.001 0.000 0.285 118 L C -0.653 176.230 176.870 0.022 0.000 1.035 118 L CA -0.713 54.136 54.840 0.014 0.000 0.806 118 L CB 1.667 43.729 42.059 0.004 0.000 1.214 118 L HN 0.449 nan 8.230 nan 0.000 0.426 119 L N 4.875 126.115 121.223 0.028 0.000 2.276 119 L HA 0.495 4.835 4.340 -0.001 0.000 0.286 119 L C -0.628 176.267 176.870 0.043 0.000 1.024 119 L CA -0.186 54.673 54.840 0.032 0.000 0.826 119 L CB 1.504 43.580 42.059 0.028 0.000 1.211 119 L HN 0.266 nan 8.230 nan 0.000 0.422 120 V N 7.131 127.084 119.914 0.065 0.000 2.347 120 V HA 0.480 4.599 4.120 -0.001 0.000 0.280 120 V C 0.077 176.276 176.094 0.175 0.000 1.021 120 V CA -0.331 62.038 62.300 0.114 0.000 0.847 120 V CB 1.270 33.155 31.823 0.103 0.000 0.990 120 V HN 0.610 nan 8.190 nan 0.000 0.444 121 I N 6.747 127.396 120.570 0.132 0.000 2.418 121 I HA 0.634 4.803 4.170 -0.001 0.000 0.287 121 I C -0.736 175.435 176.117 0.091 0.000 1.008 121 I CA -0.405 60.904 61.300 0.015 0.000 1.104 121 I CB 1.370 39.348 38.000 -0.037 0.000 1.264 121 I HN 0.665 nan 8.210 nan 0.000 0.438 122 F N 2.512 122.440 119.950 -0.037 0.000 2.591 122 F HA 0.644 5.171 4.527 -0.001 0.000 0.309 122 F C -0.787 175.023 175.800 0.016 0.000 1.098 122 F CA -1.011 56.976 58.000 -0.021 0.000 0.937 122 F CB 1.120 40.088 39.000 -0.054 0.000 1.250 122 F HN 0.272 nan 8.300 nan 0.000 0.447 123 E N 1.448 121.757 120.200 0.181 0.000 2.115 123 E HA 0.309 4.659 4.350 -0.001 0.000 0.282 123 E C -0.728 176.035 176.600 0.273 0.000 0.987 123 E CA -0.779 55.704 56.400 0.139 0.000 0.797 123 E CB 1.447 31.196 29.700 0.081 0.000 1.086 123 E HN 0.633 nan 8.360 nan 0.000 0.397 124 S N 3.618 119.512 115.700 0.322 0.000 2.671 124 S HA -0.013 4.456 4.470 -0.001 0.000 0.331 124 S C 0.204 175.014 174.600 0.349 0.000 1.182 124 S CA 0.238 58.756 58.200 0.530 0.000 1.276 124 S CB -0.228 63.275 63.200 0.505 0.000 1.360 124 S HN 0.349 nan 8.310 nan 0.000 0.563 125 R N 4.380 125.081 120.500 0.334 0.000 2.247 125 R HA 0.220 4.560 4.340 -0.001 0.000 0.329 125 R C -1.790 174.654 176.300 0.239 0.000 1.014 125 R CA -2.192 54.029 56.100 0.201 0.000 0.907 125 R CB 0.705 31.078 30.300 0.122 0.000 1.146 125 R HN 0.288 nan 8.270 nan 0.000 0.499 126 P HA -0.160 nan 4.420 nan 0.000 0.220 126 P C -0.207 177.224 177.300 0.219 0.000 1.144 126 P CA 1.209 64.490 63.100 0.302 0.000 0.800 126 P CB 0.381 32.103 31.700 0.037 0.000 0.772 127 E N -0.630 119.624 120.200 0.091 0.000 2.516 127 E HA -0.012 4.337 4.350 -0.001 0.000 0.199 127 E C 1.449 178.032 176.600 -0.029 0.000 1.069 127 E CA 0.345 56.756 56.400 0.019 0.000 0.876 127 E CB -0.414 29.280 29.700 -0.011 0.000 0.843 127 E HN 0.196 nan 8.360 nan 0.000 0.530 128 V N -0.021 119.859 119.914 -0.056 0.000 3.635 128 V HA 0.101 4.221 4.120 -0.001 0.000 0.266 128 V C 1.802 177.711 176.094 -0.308 0.000 1.316 128 V CA -0.062 62.139 62.300 -0.165 0.000 1.060 128 V CB -0.035 31.691 31.823 -0.161 0.000 0.820 128 V HN 0.279 nan 8.190 nan 0.000 0.447 129 I N 1.197 121.553 120.570 -0.355 0.000 2.623 129 I HA -0.263 3.907 4.170 -0.001 0.000 0.261 129 I C 2.201 178.210 176.117 -0.180 0.000 1.204 129 I CA 1.549 62.613 61.300 -0.393 0.000 1.444 129 I CB 0.040 37.877 38.000 -0.273 0.000 1.094 129 I HN 0.336 nan 8.210 nan 0.000 0.451 130 A N 0.176 122.926 122.820 -0.116 0.000 1.924 130 A HA -0.138 4.181 4.320 -0.001 0.000 0.211 130 A C 2.183 179.706 177.584 -0.101 0.000 1.198 130 A CA 1.086 53.071 52.037 -0.086 0.000 0.657 130 A CB -0.749 18.207 19.000 -0.074 0.000 0.852 130 A HN 0.549 nan 8.150 nan 0.000 0.454 131 N N -0.110 118.522 118.700 -0.114 0.000 2.216 131 N HA -0.106 4.633 4.740 -0.001 0.000 0.183 131 N C 1.550 176.997 175.510 -0.104 0.000 1.017 131 N CA 1.136 54.126 53.050 -0.101 0.000 0.861 131 N CB -0.053 38.379 38.487 -0.092 0.000 0.986 131 N HN 0.296 nan 8.380 nan 0.000 0.428 132 I N 1.482 121.973 120.570 -0.132 0.000 2.286 132 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 132 I C 1.947 178.003 176.117 -0.100 0.000 1.104 132 I CA 1.011 62.239 61.300 -0.121 0.000 1.397 132 I CB -1.265 36.642 38.000 -0.156 0.000 1.072 132 I HN 0.151 nan 8.210 nan 0.000 0.417 133 T N 1.526 116.016 114.554 -0.107 0.000 2.665 133 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 133 T C 1.998 176.657 174.700 -0.069 0.000 1.035 133 T CA 1.796 63.851 62.100 -0.076 0.000 1.151 133 T CB -0.417 68.413 68.868 -0.064 0.000 0.862 133 T HN 0.450 nan 8.240 nan 0.000 0.438 134 A N 1.230 124.004 122.820 -0.078 0.000 1.858 134 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 134 A C 2.359 179.893 177.584 -0.082 0.000 1.190 134 A CA 1.351 53.337 52.037 -0.085 0.000 0.617 134 A CB -0.927 18.017 19.000 -0.092 0.000 0.827 134 A HN 0.477 nan 8.150 nan 0.000 0.443 135 L N -0.593 120.584 121.223 -0.077 0.000 2.083 135 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 135 L C 2.903 179.736 176.870 -0.062 0.000 1.083 135 L CA 1.409 56.207 54.840 -0.070 0.000 0.752 135 L CB -0.445 41.575 42.059 -0.065 0.000 0.899 135 L HN 0.515 nan 8.230 nan 0.000 0.433 136 S N 0.362 116.027 115.700 -0.059 0.000 2.356 136 S HA -0.141 4.328 4.470 -0.001 0.000 0.223 136 S C 1.997 176.570 174.600 -0.045 0.000 1.032 136 S CA 1.185 59.356 58.200 -0.048 0.000 1.005 136 S CB -0.187 62.987 63.200 -0.043 0.000 0.867 136 S HN 0.293 nan 8.310 nan 0.000 0.449 137 I N 1.060 121.602 120.570 -0.048 0.000 2.252 137 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 137 I C 2.624 178.709 176.117 -0.052 0.000 1.102 137 I CA 1.344 62.617 61.300 -0.045 0.000 1.385 137 I CB -0.309 37.663 38.000 -0.046 0.000 1.064 137 I HN 0.264 nan 8.210 nan 0.000 0.414 138 K N 1.479 121.840 120.400 -0.066 0.000 2.032 138 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 138 K C 2.029 178.595 176.600 -0.057 0.000 1.048 138 K CA 2.175 58.420 56.287 -0.070 0.000 0.927 138 K CB -0.444 32.006 32.500 -0.083 0.000 0.712 138 K HN 0.375 nan 8.250 nan 0.000 0.441 139 S N -1.379 114.288 115.700 -0.055 0.000 2.603 139 S HA 0.172 4.641 4.470 -0.001 0.000 0.220 139 S C 1.231 175.804 174.600 -0.045 0.000 0.967 139 S CA 0.358 58.527 58.200 -0.052 0.000 0.920 139 S CB -0.261 62.904 63.200 -0.057 0.000 0.773 139 S HN 0.543 nan 8.310 nan 0.000 0.529 140 G N 1.345 110.122 108.800 -0.039 0.000 2.136 140 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.242 140 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.242 140 G C -0.293 174.592 174.900 -0.024 0.000 0.989 140 G CA -0.152 44.931 45.100 -0.029 0.000 0.682 140 G HN 0.545 nan 8.290 nan 0.000 0.522 141 N N 0.710 119.394 118.700 -0.026 0.000 2.456 141 N HA 0.617 5.357 4.740 -0.001 0.000 0.288 141 N C 0.440 175.941 175.510 -0.014 0.000 1.059 141 N CA 0.451 53.489 53.050 -0.020 0.000 0.946 141 N CB 1.676 40.148 38.487 -0.024 0.000 1.150 141 N HN 0.587 nan 8.380 nan 0.000 0.479 142 A N 1.062 123.878 122.820 -0.006 0.000 2.371 142 A HA 0.660 4.980 4.320 -0.001 0.000 0.257 142 A C -0.171 177.412 177.584 -0.003 0.000 1.089 142 A CA -0.408 51.627 52.037 -0.004 0.000 0.794 142 A CB 0.318 19.317 19.000 -0.001 0.000 1.029 142 A HN 0.689 nan 8.150 nan 0.000 0.488 143 A N 1.731 124.549 122.820 -0.004 0.000 2.386 143 A HA 0.725 5.044 4.320 -0.001 0.000 0.311 143 A C -0.739 176.849 177.584 0.006 0.000 1.068 143 A CA -0.436 51.601 52.037 -0.000 0.000 0.743 143 A CB 0.821 19.814 19.000 -0.011 0.000 1.258 143 A HN 0.729 nan 8.150 nan 0.000 0.429 144 I N 2.489 123.068 120.570 0.015 0.000 2.406 144 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 144 I C -0.852 175.289 176.117 0.040 0.000 0.999 144 I CA -0.302 61.010 61.300 0.020 0.000 1.124 144 I CB 1.627 39.637 38.000 0.016 0.000 1.289 144 I HN 0.490 nan 8.210 nan 0.000 0.441 145 L N 5.990 127.247 121.223 0.056 0.000 2.329 145 L HA 0.770 5.110 4.340 -0.001 0.000 0.279 145 L C 0.044 176.948 176.870 0.058 0.000 1.014 145 L CA -0.730 54.193 54.840 0.138 0.000 0.814 145 L CB 1.290 43.462 42.059 0.188 0.000 1.257 145 L HN 0.610 nan 8.230 nan 0.000 0.424 146 K N 1.652 122.018 120.400 -0.056 0.000 2.507 146 K HA 0.782 5.101 4.320 -0.001 0.000 0.252 146 K C -0.276 175.812 176.600 -0.854 0.000 0.943 146 K CA -0.131 55.994 56.287 -0.270 0.000 0.808 146 K CB 1.746 34.143 32.500 -0.171 0.000 1.142 146 K HN 0.839 nan 8.250 nan 0.000 0.426 147 G N 0.117 108.401 108.800 -0.861 0.000 2.491 147 G HA2 0.651 4.610 3.960 -0.001 0.000 0.327 147 G HA3 0.651 4.610 3.960 -0.001 0.000 0.327 147 G C 0.294 174.952 174.900 -0.402 0.000 1.189 147 G CA -0.162 44.222 45.100 -1.194 0.000 0.956 147 G HN 0.987 nan 8.290 nan 0.000 0.491 148 G N -1.628 107.057 108.800 -0.191 0.000 2.425 148 G HA2 0.510 4.469 3.960 -0.001 0.000 0.302 148 G HA3 0.510 4.469 3.960 -0.001 0.000 0.302 148 G C 1.068 176.008 174.900 0.067 0.000 1.159 148 G CA 0.548 45.629 45.100 -0.032 0.000 0.865 148 G HN 0.959 nan 8.290 nan 0.000 0.515 149 K N 0.128 120.546 120.400 0.030 0.000 2.189 149 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 149 K C 2.178 178.795 176.600 0.029 0.000 1.046 149 K CA 2.404 58.708 56.287 0.030 0.000 0.928 149 K CB -0.937 31.571 32.500 0.012 0.000 0.720 149 K HN 0.510 nan 8.250 nan 0.000 0.458 150 E N 0.048 120.270 120.200 0.036 0.000 2.209 150 E HA -0.079 4.271 4.350 -0.001 0.000 0.196 150 E C 1.410 177.985 176.600 -0.040 0.000 0.993 150 E CA 1.380 57.787 56.400 0.012 0.000 0.819 150 E CB -0.135 29.584 29.700 0.031 0.000 0.745 150 E HN 0.992 nan 8.360 nan 0.000 0.477 151 S N -1.258 114.392 115.700 -0.083 0.000 2.665 151 S HA 0.226 4.696 4.470 -0.001 0.000 0.235 151 S C 1.176 175.547 174.600 -0.383 0.000 1.084 151 S CA -0.159 57.848 58.200 -0.322 0.000 1.151 151 S CB 0.538 63.399 63.200 -0.566 0.000 1.151 151 S HN 0.129 nan 8.310 nan 0.000 0.461 152 V N 2.279 122.157 119.914 -0.059 0.000 2.278 152 V HA -0.300 3.819 4.120 -0.001 0.000 0.251 152 V C 2.598 178.702 176.094 0.018 0.000 1.062 152 V CA 2.390 64.728 62.300 0.064 0.000 1.038 152 V CB -0.877 30.976 31.823 0.049 0.000 0.646 152 V HN 0.688 nan 8.190 nan 0.000 0.447 153 N N 0.004 118.672 118.700 -0.053 0.000 2.120 153 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 153 N C 1.895 177.378 175.510 -0.044 0.000 1.024 153 N CA 2.083 55.110 53.050 -0.039 0.000 0.852 153 N CB -0.372 38.083 38.487 -0.053 0.000 1.003 153 N HN 0.529 nan 8.380 nan 0.000 0.424 154 T N 1.248 115.717 114.554 -0.142 0.000 2.777 154 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 154 T C 1.688 176.408 174.700 0.034 0.000 1.040 154 T CA 0.822 62.860 62.100 -0.104 0.000 1.141 154 T CB -0.287 68.455 68.868 -0.211 0.000 0.868 154 T HN 0.082 nan 8.240 nan 0.000 0.444 155 F N 1.533 121.542 119.950 0.100 0.000 2.134 155 F HA 0.090 4.617 4.527 -0.001 0.000 0.299 155 F C 2.541 178.393 175.800 0.087 0.000 1.097 155 F CA 0.360 58.427 58.000 0.112 0.000 1.264 155 F CB -0.838 38.260 39.000 0.164 0.000 1.001 155 F HN 0.024 nan 8.300 nan 0.000 0.479 156 R N 0.467 121.118 120.500 0.251 0.000 2.081 156 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 156 R C 1.262 177.631 176.300 0.114 0.000 1.131 156 R CA 0.940 57.132 56.100 0.152 0.000 0.960 156 R CB -0.164 30.196 30.300 0.101 0.000 0.856 156 R HN 0.084 nan 8.270 nan 0.000 0.436 160 K N 0.553 121.000 120.400 0.079 0.000 2.057 160 K HA -0.009 4.310 4.320 -0.001 0.000 0.207 160 K C 1.721 178.359 176.600 0.064 0.000 1.049 160 K CA 1.898 58.222 56.287 0.062 0.000 0.931 160 K CB -0.264 32.269 32.500 0.054 0.000 0.714 160 K HN 0.540 nan 8.250 nan 0.000 0.440 161 I N 0.575 121.191 120.570 0.077 0.000 2.179 161 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 161 I C 2.249 178.417 176.117 0.087 0.000 1.088 161 I CA 0.890 62.241 61.300 0.084 0.000 1.357 161 I CB -0.160 37.900 38.000 0.100 0.000 1.051 161 I HN -0.029 nan 8.210 nan 0.000 0.409 162 V N 1.179 121.142 119.914 0.082 0.000 2.295 162 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 162 V C 2.169 178.304 176.094 0.068 0.000 1.049 162 V CA 2.030 64.374 62.300 0.074 0.000 1.024 162 V CB -0.820 31.038 31.823 0.059 0.000 0.648 162 V HN 0.453 nan 8.190 nan 0.000 0.447 163 N N 0.280 119.015 118.700 0.057 0.000 2.166 163 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 163 N C 1.498 177.034 175.510 0.043 0.000 1.019 163 N CA 1.577 54.654 53.050 0.045 0.000 0.856 163 N CB -0.436 38.073 38.487 0.036 0.000 0.993 163 N HN 0.502 nan 8.380 nan 0.000 0.426 164 D N -0.290 120.137 120.400 0.045 0.000 2.144 164 D HA -0.048 4.592 4.640 -0.001 0.000 0.200 164 D C 1.732 178.057 176.300 0.041 0.000 0.978 164 D CA 1.048 55.067 54.000 0.031 0.000 0.833 164 D CB -0.490 40.329 40.800 0.031 0.000 0.961 164 D HN 0.213 nan 8.370 nan 0.000 0.470 165 T N 0.734 115.348 114.554 0.100 0.000 2.777 165 T HA -0.026 4.324 4.350 -0.001 0.000 0.266 165 T C 2.190 177.026 174.700 0.227 0.000 1.040 165 T CA 0.489 62.712 62.100 0.205 0.000 1.141 165 T CB -0.169 68.839 68.868 0.233 0.000 0.868 165 T HN 0.134 nan 8.240 nan 0.000 0.444 166 I N 1.544 122.197 120.570 0.139 0.000 2.127 166 I HA -0.217 3.952 4.170 -0.001 0.000 0.241 166 I C 2.987 179.151 176.117 0.078 0.000 1.075 166 I CA 1.280 62.648 61.300 0.114 0.000 1.334 166 I CB -0.569 37.472 38.000 0.069 0.000 1.040 166 I HN 0.194 nan 8.210 nan 0.000 0.405 167 A N 0.056 122.896 122.820 0.033 0.000 1.940 167 A HA -0.316 4.004 4.320 -0.001 0.000 0.219 167 A C 2.325 179.874 177.584 -0.058 0.000 1.176 167 A CA 2.141 54.175 52.037 -0.006 0.000 0.631 167 A CB -0.791 18.200 19.000 -0.015 0.000 0.814 167 A HN 0.579 nan 8.150 nan 0.000 0.446 168 Q N -2.108 117.614 119.800 -0.131 0.000 2.172 168 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 168 Q C 0.445 176.147 176.000 -0.497 0.000 0.964 168 Q CA 1.309 56.884 55.803 -0.379 0.000 0.855 168 Q CB -0.031 28.353 28.738 -0.590 0.000 0.918 168 Q HN 0.624 nan 8.270 nan 0.000 0.444 169 F N -0.093 119.869 119.950 0.021 0.000 2.698 169 F HA 0.250 4.777 4.527 -0.001 0.000 0.304 169 F C 1.673 177.483 175.800 0.017 0.000 1.108 169 F CA -0.394 57.618 58.000 0.022 0.000 1.263 169 F CB 0.219 39.236 39.000 0.029 0.000 1.013 169 F HN 0.116 nan 8.300 nan 0.000 0.532 170 Q N 0.891 120.763 119.800 0.120 0.000 2.061 170 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 170 Q C 2.407 178.448 176.000 0.069 0.000 0.984 170 Q CA 2.638 58.488 55.803 0.079 0.000 0.846 170 Q CB 0.007 28.768 28.738 0.038 0.000 0.902 170 Q HN 0.422 nan 8.270 nan 0.000 0.421 171 S N -0.506 115.228 115.700 0.056 0.000 2.402 171 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 171 S C 1.791 176.430 174.600 0.066 0.000 1.021 171 S CA 1.296 59.525 58.200 0.047 0.000 0.974 171 S CB -0.228 62.989 63.200 0.030 0.000 0.800 171 S HN 0.526 nan 8.310 nan 0.000 0.484 172 E N 1.124 121.388 120.200 0.107 0.000 2.122 172 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 172 E C 2.017 178.668 176.600 0.085 0.000 0.977 172 E CA 1.538 58.006 56.400 0.113 0.000 0.820 172 E CB -0.080 29.734 29.700 0.189 0.000 0.770 172 E HN 0.848 nan 8.360 nan 0.000 0.462 173 T N -4.148 110.462 114.554 0.093 0.000 3.042 173 T HA 0.301 4.651 4.350 -0.001 0.000 0.245 173 T C 1.588 176.315 174.700 0.044 0.000 1.029 173 T CA 0.838 62.975 62.100 0.062 0.000 1.120 173 T CB 0.704 69.612 68.868 0.066 0.000 0.917 173 T HN 0.305 nan 8.240 nan 0.000 0.467 174 G N 0.865 109.693 108.800 0.047 0.000 2.234 174 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.235 174 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.235 174 G C 0.140 175.057 174.900 0.028 0.000 0.997 174 G CA -0.084 45.036 45.100 0.032 0.000 0.623 174 G HN 0.750 nan 8.290 nan 0.000 0.514 175 V N 4.368 124.303 119.914 0.034 0.000 2.446 175 V HA 0.385 4.504 4.120 -0.001 0.000 0.276 175 V C -1.091 175.021 176.094 0.031 0.000 1.030 175 V CA -0.472 61.845 62.300 0.027 0.000 1.033 175 V CB 0.916 32.755 31.823 0.027 0.000 0.993 175 V HN 0.344 nan 8.190 nan 0.000 0.477 176 P HA 0.268 nan 4.420 nan 0.000 0.284 176 P C -0.320 176.989 177.300 0.015 0.000 1.258 176 P CA -0.425 62.686 63.100 0.017 0.000 0.824 176 P CB 1.189 32.895 31.700 0.009 0.000 1.038 177 V N 1.950 121.872 119.914 0.014 0.000 2.644 177 V HA 0.222 4.341 4.120 -0.001 0.000 0.305 177 V C 1.824 177.919 176.094 0.003 0.000 1.053 177 V CA 2.189 64.495 62.300 0.010 0.000 1.186 177 V CB -0.623 31.204 31.823 0.006 0.000 0.895 177 V HN 1.102 nan 8.190 nan 0.000 0.490 178 G N 3.701 112.502 108.800 0.002 0.000 2.213 178 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.226 178 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.226 178 G C 1.065 175.963 174.900 -0.004 0.000 0.992 178 G CA 0.423 45.520 45.100 -0.005 0.000 0.632 178 G HN 0.677 nan 8.290 nan 0.000 0.511 179 S N -0.810 114.890 115.700 0.001 0.000 2.382 179 S HA 0.189 4.658 4.470 -0.001 0.000 0.228 179 S C 0.985 175.584 174.600 -0.001 0.000 1.027 179 S CA 1.475 59.675 58.200 -0.000 0.000 0.991 179 S CB 0.125 63.327 63.200 0.003 0.000 0.823 179 S HN 0.801 nan 8.310 nan 0.000 0.469 180 V N 1.412 121.328 119.914 0.003 0.000 2.656 180 V HA 0.479 4.599 4.120 -0.001 0.000 0.307 180 V C -0.844 175.255 176.094 0.009 0.000 1.051 180 V CA -0.720 61.582 62.300 0.004 0.000 0.893 180 V CB 1.835 33.660 31.823 0.002 0.000 0.999 180 V HN 0.197 nan 8.190 nan 0.000 0.426 181 Q N 3.340 123.146 119.800 0.010 0.000 2.274 181 Q HA 0.546 4.885 4.340 -0.001 0.000 0.268 181 Q C -1.439 174.574 176.000 0.022 0.000 1.015 181 Q CA -0.700 55.112 55.803 0.014 0.000 0.775 181 Q CB 3.035 31.776 28.738 0.005 0.000 1.256 181 Q HN 0.646 nan 8.270 nan 0.000 0.442 182 L N 3.299 124.542 121.223 0.032 0.000 2.292 182 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 182 L C -0.855 176.034 176.870 0.031 0.000 1.065 182 L CA -0.445 54.420 54.840 0.043 0.000 0.806 182 L CB 0.727 42.828 42.059 0.069 0.000 1.175 182 L HN 0.541 nan 8.230 nan 0.000 0.431 183 I N 4.726 125.306 120.570 0.017 0.000 2.329 183 I HA 0.157 4.327 4.170 -0.001 0.000 0.295 183 I C 0.835 176.960 176.117 0.014 0.000 1.109 183 I CA 0.170 61.472 61.300 0.004 0.000 1.297 183 I CB 0.026 38.016 38.000 -0.017 0.000 1.433 183 I HN 0.784 nan 8.210 nan 0.000 0.509 184 E N 5.361 125.575 120.200 0.023 0.000 1.856 184 E HA 0.311 4.660 4.350 -0.001 0.000 0.263 184 E C 0.731 177.341 176.600 0.016 0.000 1.137 184 E CA -0.437 55.981 56.400 0.030 0.000 1.007 184 E CB -0.424 29.298 29.700 0.036 0.000 1.117 184 E HN 0.649 nan 8.360 nan 0.000 0.438 189 V N 1.574 121.475 119.914 -0.021 0.000 2.626 189 V HA -0.102 4.018 4.120 -0.001 0.000 0.252 189 V C 1.981 178.067 176.094 -0.013 0.000 1.067 189 V CA 1.989 64.275 62.300 -0.023 0.000 1.081 189 V CB -0.451 31.348 31.823 -0.041 0.000 0.686 189 V HN 0.572 nan 8.190 nan 0.000 0.468 190 S N -0.136 115.557 115.700 -0.010 0.000 2.387 190 S HA -0.171 4.298 4.470 -0.001 0.000 0.226 190 S C 1.793 176.394 174.600 0.002 0.000 1.026 190 S CA 1.370 59.566 58.200 -0.005 0.000 0.972 190 S CB -0.286 62.910 63.200 -0.006 0.000 0.814 190 S HN 0.600 nan 8.310 nan 0.000 0.477 191 D N 1.245 121.647 120.400 0.004 0.000 2.234 191 D HA 0.085 4.724 4.640 -0.001 0.000 0.205 191 D C 1.764 178.076 176.300 0.021 0.000 0.962 191 D CA 0.471 54.478 54.000 0.012 0.000 0.855 191 D CB -0.140 40.667 40.800 0.011 0.000 0.951 191 D HN 0.253 nan 8.370 nan 0.000 0.500 192 L N -0.119 121.114 121.223 0.017 0.000 2.093 192 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 192 L C 2.300 179.188 176.870 0.030 0.000 1.085 192 L CA 0.564 55.420 54.840 0.026 0.000 0.755 192 L CB -0.221 41.847 42.059 0.015 0.000 0.904 192 L HN 0.104 nan 8.230 nan 0.000 0.435 193 L N -0.484 120.750 121.223 0.018 0.000 2.450 193 L HA -0.193 4.147 4.340 -0.001 0.000 0.224 193 L C 1.665 178.547 176.870 0.020 0.000 1.149 193 L CA 0.591 55.441 54.840 0.017 0.000 0.816 193 L CB -0.424 41.639 42.059 0.008 0.000 0.932 193 L HN 0.289 nan 8.230 nan 0.000 0.449 194 D N -0.637 119.776 120.400 0.023 0.000 2.317 194 D HA -0.075 4.565 4.640 -0.001 0.000 0.211 194 D C 1.096 177.412 176.300 0.027 0.000 0.966 194 D CA 0.653 54.666 54.000 0.021 0.000 0.876 194 D CB 0.128 40.940 40.800 0.020 0.000 0.927 194 D HN 0.268 nan 8.370 nan 0.000 0.519 195 Q N 1.693 121.523 119.800 0.049 0.000 2.938 195 Q HA -0.002 4.338 4.340 -0.001 0.000 0.343 195 Q C 0.550 176.578 176.000 0.048 0.000 1.185 195 Q CA 0.076 55.928 55.803 0.082 0.000 0.939 195 Q CB 0.009 28.846 28.738 0.166 0.000 1.480 195 Q HN 0.403 nan 8.270 nan 0.000 0.442 196 D N -1.443 118.955 120.400 -0.003 0.000 2.378 196 D HA -0.108 4.531 4.640 -0.001 0.000 0.227 196 D C 1.063 177.319 176.300 -0.073 0.000 1.012 196 D CA 0.248 54.238 54.000 -0.018 0.000 0.905 196 D CB 0.259 41.051 40.800 -0.012 0.000 0.895 196 D HN 0.029 nan 8.370 nan 0.000 0.532 197 E N -0.863 119.228 120.200 -0.182 0.000 2.208 197 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 197 E C 0.791 177.182 176.600 -0.348 0.000 0.988 197 E CA 0.686 56.871 56.400 -0.358 0.000 0.828 197 E CB -0.329 28.975 29.700 -0.661 0.000 0.763 197 E HN 0.638 nan 8.360 nan 0.000 0.478 198 Y N -1.331 118.972 120.300 0.006 0.000 2.483 198 Y HA 0.450 5.000 4.550 -0.001 0.000 0.258 198 Y C 0.864 176.767 175.900 0.005 0.000 1.083 198 Y CA -0.454 57.649 58.100 0.005 0.000 1.283 198 Y CB 0.765 39.227 38.460 0.004 0.000 1.178 198 Y HN 0.071 nan 8.280 nan 0.000 0.515 199 I N 0.797 121.449 120.570 0.136 0.000 2.433 199 I HA 0.191 4.360 4.170 -0.001 0.000 0.292 199 I C 0.037 176.184 176.117 0.050 0.000 1.001 199 I CA -0.307 61.045 61.300 0.086 0.000 1.119 199 I CB 1.966 40.012 38.000 0.075 0.000 1.289 199 I HN 0.044 nan 8.210 nan 0.000 0.438 200 D N 4.775 125.199 120.400 0.040 0.000 2.388 200 D HA 0.185 4.825 4.640 -0.001 0.000 0.208 200 D C -0.170 176.142 176.300 0.021 0.000 1.035 200 D CA 0.760 54.776 54.000 0.026 0.000 0.875 200 D CB 1.360 42.173 40.800 0.022 0.000 0.984 200 D HN 0.138 nan 8.370 nan 0.000 0.508 201 L N 0.894 122.131 121.223 0.022 0.000 2.526 201 L HA 0.269 4.609 4.340 -0.001 0.000 0.263 201 L C -1.529 175.357 176.870 0.026 0.000 0.943 201 L CA -0.719 54.133 54.840 0.021 0.000 0.859 201 L CB 2.362 44.427 42.059 0.010 0.000 1.313 201 L HN -0.359 nan 8.230 nan 0.000 0.406 202 V N 5.028 124.961 119.914 0.032 0.000 2.394 202 V HA 0.533 4.652 4.120 -0.001 0.000 0.282 202 V C -0.423 175.698 176.094 0.044 0.000 1.031 202 V CA -0.651 61.670 62.300 0.036 0.000 0.881 202 V CB 1.682 33.525 31.823 0.033 0.000 0.982 202 V HN 0.480 nan 8.190 nan 0.000 0.451 203 V N 7.817 127.758 119.914 0.045 0.000 2.293 203 V HA 0.362 4.481 4.120 -0.001 0.000 0.275 203 V C -2.264 173.872 176.094 0.069 0.000 1.021 203 V CA -1.618 60.713 62.300 0.052 0.000 0.815 203 V CB 1.535 33.379 31.823 0.034 0.000 1.025 203 V HN 0.752 nan 8.190 nan 0.000 0.448 204 P HA 0.470 nan 4.420 nan 0.000 0.292 204 P C -0.705 176.648 177.300 0.089 0.000 1.287 204 P CA -0.652 62.492 63.100 0.073 0.000 0.800 204 P CB 1.063 32.795 31.700 0.053 0.000 0.945 205 R N 2.507 123.071 120.500 0.106 0.000 2.494 205 R HA 0.647 4.986 4.340 -0.001 0.000 0.284 205 R C 0.237 176.603 176.300 0.109 0.000 1.525 205 R CA -0.343 55.823 56.100 0.109 0.000 1.460 205 R CB 1.297 31.667 30.300 0.116 0.000 1.134 205 R HN 0.760 nan 8.270 nan 0.000 0.592 206 G N 0.113 108.957 108.800 0.072 0.000 2.450 206 G HA2 0.097 4.057 3.960 -0.001 0.000 0.273 206 G HA3 0.097 4.057 3.960 -0.001 0.000 0.273 206 G C -0.849 174.068 174.900 0.028 0.000 1.221 206 G CA -0.514 44.618 45.100 0.054 0.000 0.900 206 G HN 0.301 nan 8.290 nan 0.000 0.483 207 S N -0.394 115.311 115.700 0.010 0.000 2.614 207 S HA 0.243 4.713 4.470 -0.001 0.000 0.265 207 S C 1.026 175.596 174.600 -0.050 0.000 1.303 207 S CA 0.343 58.536 58.200 -0.010 0.000 1.000 207 S CB 1.238 64.432 63.200 -0.010 0.000 0.935 207 S HN 0.534 nan 8.310 nan 0.000 0.551 208 N N 1.095 119.748 118.700 -0.078 0.000 2.223 208 N HA -0.033 4.707 4.740 -0.001 0.000 0.185 208 N C 1.769 177.186 175.510 -0.155 0.000 1.016 208 N CA 1.412 54.382 53.050 -0.134 0.000 0.863 208 N CB -0.539 37.840 38.487 -0.181 0.000 0.983 208 N HN 0.766 nan 8.380 nan 0.000 0.429 209 A N 0.281 123.022 122.820 -0.132 0.000 1.968 209 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 209 A C 2.067 179.601 177.584 -0.083 0.000 1.169 209 A CA 0.692 52.665 52.037 -0.107 0.000 0.638 209 A CB -0.550 18.404 19.000 -0.078 0.000 0.812 209 A HN 0.249 nan 8.150 nan 0.000 0.446 210 L N 0.096 121.276 121.223 -0.072 0.000 2.005 210 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 210 L C 2.393 179.211 176.870 -0.086 0.000 1.072 210 L CA 2.049 56.852 54.840 -0.062 0.000 0.744 210 L CB -0.608 41.426 42.059 -0.042 0.000 0.895 210 L HN 0.158 nan 8.230 nan 0.000 0.433 211 V N 0.048 119.888 119.914 -0.124 0.000 2.282 211 V HA -0.361 3.758 4.120 -0.001 0.000 0.249 211 V C 2.731 178.711 176.094 -0.189 0.000 1.057 211 V CA 2.305 64.483 62.300 -0.203 0.000 1.032 211 V CB -0.890 30.706 31.823 -0.377 0.000 0.645 211 V HN 0.459 nan 8.190 nan 0.000 0.447 212 R N 0.366 120.765 120.500 -0.168 0.000 2.096 212 R HA -0.221 4.118 4.340 -0.001 0.000 0.240 212 R C 2.631 178.878 176.300 -0.088 0.000 1.139 212 R CA 2.404 58.422 56.100 -0.137 0.000 0.952 212 R CB -0.509 29.714 30.300 -0.128 0.000 0.854 212 R HN 0.624 nan 8.270 nan 0.000 0.436 213 K N 0.865 121.224 120.400 -0.068 0.000 2.097 213 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 213 K C 1.871 178.451 176.600 -0.033 0.000 1.050 213 K CA 1.564 57.828 56.287 -0.039 0.000 0.938 213 K CB -0.705 31.774 32.500 -0.034 0.000 0.718 213 K HN 0.175 nan 8.250 nan 0.000 0.442 214 I N 0.301 120.843 120.570 -0.047 0.000 2.113 214 I HA -0.238 3.932 4.170 -0.001 0.000 0.238 214 I C 2.641 178.743 176.117 -0.025 0.000 1.070 214 I CA 1.444 62.723 61.300 -0.035 0.000 1.332 214 I CB -0.033 37.942 38.000 -0.040 0.000 1.044 214 I HN 0.191 nan 8.210 nan 0.000 0.402 215 K N 0.874 121.247 120.400 -0.045 0.000 2.152 215 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 215 K C 1.470 178.072 176.600 0.003 0.000 1.048 215 K CA 1.631 57.901 56.287 -0.028 0.000 0.933 215 K CB -0.444 32.017 32.500 -0.065 0.000 0.721 215 K HN 0.206 nan 8.250 nan 0.000 0.447 216 D N -1.265 119.137 120.400 0.004 0.000 2.323 216 D HA -0.024 4.615 4.640 -0.001 0.000 0.209 216 D C 0.559 176.884 176.300 0.042 0.000 0.973 216 D CA 1.191 55.220 54.000 0.049 0.000 0.874 216 D CB 0.273 41.113 40.800 0.068 0.000 0.930 216 D HN 0.405 nan 8.370 nan 0.000 0.521 217 T N -3.409 111.158 114.554 0.021 0.000 3.228 217 T HA 0.303 4.653 4.350 -0.001 0.000 0.278 217 T C 0.331 175.040 174.700 0.016 0.000 1.014 217 T CA -0.504 61.605 62.100 0.016 0.000 0.904 217 T CB 0.527 69.399 68.868 0.006 0.000 1.110 217 T HN -0.196 nan 8.240 nan 0.000 0.541 218 T N 0.540 115.106 114.554 0.021 0.000 2.982 218 T HA 0.391 4.740 4.350 -0.001 0.000 0.321 218 T C 0.005 174.720 174.700 0.024 0.000 1.229 218 T CA -0.724 61.388 62.100 0.020 0.000 1.044 218 T CB 1.608 70.485 68.868 0.016 0.000 1.184 218 T HN -0.131 nan 8.240 nan 0.000 0.477 219 K N 2.393 122.804 120.400 0.019 0.000 2.356 219 K HA 0.272 4.592 4.320 -0.001 0.000 0.195 219 K C 0.833 177.444 176.600 0.018 0.000 1.037 219 K CA 0.204 56.501 56.287 0.018 0.000 1.014 219 K CB 0.058 32.563 32.500 0.009 0.000 0.815 219 K HN 0.628 nan 8.250 nan 0.000 0.507 220 I N 4.010 124.591 120.570 0.018 0.000 2.752 220 I HA -0.058 4.112 4.170 -0.001 0.000 0.289 220 I C -2.061 174.072 176.117 0.027 0.000 1.197 220 I CA -1.562 59.751 61.300 0.021 0.000 1.432 220 I CB -0.189 37.826 38.000 0.024 0.000 1.359 220 I HN -0.155 nan 8.210 nan 0.000 0.571 221 P HA 0.080 nan 4.420 nan 0.000 0.268 221 P C -0.868 176.456 177.300 0.041 0.000 1.208 221 P CA -0.065 63.055 63.100 0.034 0.000 0.777 221 P CB 0.581 32.298 31.700 0.028 0.000 0.875 222 V N 3.760 123.709 119.914 0.059 0.000 2.483 222 V HA 0.174 4.294 4.120 -0.001 0.000 0.297 222 V C 0.074 176.227 176.094 0.098 0.000 1.027 222 V CA -0.914 61.436 62.300 0.083 0.000 0.855 222 V CB 1.535 33.418 31.823 0.100 0.000 0.995 222 V HN 0.399 nan 8.190 nan 0.000 0.424 223 L N 5.212 126.481 121.223 0.076 0.000 2.559 223 L HA 0.513 4.853 4.340 -0.001 0.000 0.274 223 L C 1.246 178.112 176.870 -0.008 0.000 1.205 223 L CA 2.104 56.963 54.840 0.031 0.000 0.907 223 L CB 0.257 42.328 42.059 0.019 0.000 1.153 223 L HN 1.031 nan 8.230 nan 0.000 0.490 224 G N 3.218 111.946 108.800 -0.120 0.000 2.176 224 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.253 224 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.253 224 G C 0.173 174.684 174.900 -0.649 0.000 0.979 224 G CA 0.490 45.375 45.100 -0.358 0.000 0.641 224 G HN 0.855 nan 8.290 nan 0.000 0.530 225 H N -0.919 118.152 119.070 0.003 0.000 2.538 225 H HA 0.627 5.182 4.556 -0.001 0.000 0.239 225 H C 1.173 176.505 175.328 0.007 0.000 1.401 225 H CA 0.235 56.284 56.048 0.001 0.000 1.499 225 H CB 0.816 30.576 29.762 -0.004 0.000 1.624 225 H HN 0.335 nan 8.280 nan 0.000 0.524 226 A N 1.140 123.997 122.820 0.062 0.000 1.877 226 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 226 A C 0.860 178.482 177.584 0.064 0.000 1.186 226 A CA 1.109 53.178 52.037 0.052 0.000 0.620 226 A CB 0.062 19.081 19.000 0.031 0.000 0.822 226 A HN 0.513 nan 8.150 nan 0.000 0.443 227 D N -0.775 119.666 120.400 0.070 0.000 2.229 227 D HA 0.447 5.087 4.640 -0.001 0.000 0.249 227 D C 0.582 176.926 176.300 0.073 0.000 1.027 227 D CA 0.268 54.310 54.000 0.069 0.000 0.923 227 D CB 1.224 42.062 40.800 0.062 0.000 1.174 227 D HN 0.218 nan 8.370 nan 0.000 0.443 228 G N 0.160 109.010 108.800 0.084 0.000 2.525 228 G HA2 0.327 4.287 3.960 -0.001 0.000 0.276 228 G HA3 0.327 4.287 3.960 -0.001 0.000 0.276 228 G C 0.226 175.124 174.900 -0.003 0.000 1.388 228 G CA -0.654 44.484 45.100 0.063 0.000 1.050 228 G HN 0.483 nan 8.290 nan 0.000 0.520 229 I N 0.276 120.759 120.570 -0.144 0.000 2.436 229 I HA 0.115 4.285 4.170 -0.001 0.000 0.289 229 I C 0.078 176.088 176.117 -0.179 0.000 1.083 229 I CA -0.266 60.875 61.300 -0.264 0.000 1.372 229 I CB 0.276 37.910 38.000 -0.611 0.000 1.408 229 I HN 0.120 nan 8.210 nan 0.000 0.516 230 C N 4.758 124.024 119.300 -0.057 0.000 2.401 230 C HA 0.543 5.002 4.460 -0.001 0.000 0.365 230 C C 0.549 175.546 174.990 0.013 0.000 1.250 230 C CA -0.340 58.691 59.018 0.021 0.000 2.131 230 C CB 0.567 28.327 27.740 0.033 0.000 2.445 230 C HN 0.753 nan 8.230 nan 0.000 0.550 231 S N 1.730 117.477 115.700 0.080 0.000 2.526 231 S HA 0.710 5.180 4.470 -0.001 0.000 0.293 231 S C -0.899 173.790 174.600 0.148 0.000 1.092 231 S CA -0.399 57.867 58.200 0.109 0.000 0.980 231 S CB 1.081 64.375 63.200 0.155 0.000 1.048 231 S HN 0.571 nan 8.310 nan 0.000 0.483 232 I N 2.960 123.599 120.570 0.115 0.000 2.410 232 I HA 0.283 4.453 4.170 -0.001 0.000 0.286 232 I C -1.353 174.840 176.117 0.127 0.000 1.009 232 I CA -0.726 60.633 61.300 0.099 0.000 1.111 232 I CB 1.141 39.158 38.000 0.029 0.000 1.262 232 I HN 0.610 nan 8.210 nan 0.000 0.443 233 Y N 7.701 127.975 120.300 -0.044 0.000 2.383 233 Y HA 0.481 5.031 4.550 -0.001 0.000 0.344 233 Y C -0.754 175.042 175.900 -0.173 0.000 0.986 233 Y CA -1.060 56.981 58.100 -0.097 0.000 1.175 233 Y CB 0.752 39.142 38.460 -0.117 0.000 1.152 233 Y HN 0.378 nan 8.280 nan 0.000 0.511 234 L N 6.935 127.885 121.223 -0.455 0.000 2.270 234 L HA 0.231 4.571 4.340 -0.001 0.000 0.286 234 L C -0.016 176.270 176.870 -0.973 0.000 1.059 234 L CA -0.572 53.879 54.840 -0.649 0.000 0.839 234 L CB 0.281 42.146 42.059 -0.325 0.000 1.221 234 L HN 0.599 nan 8.230 nan 0.000 0.431 235 D N 1.605 121.311 120.400 -1.156 0.000 2.357 235 D HA -0.064 4.576 4.640 -0.001 0.000 0.242 235 D C 1.232 177.268 176.300 -0.439 0.000 1.153 235 D CA 0.014 53.478 54.000 -0.892 0.000 0.918 235 D CB 1.090 41.514 40.800 -0.627 0.000 1.181 235 D HN 0.575 nan 8.370 nan 0.000 0.435 236 E N 0.816 120.933 120.200 -0.138 0.000 2.169 236 E HA -0.260 4.090 4.350 -0.001 0.000 0.202 236 E C 0.092 176.709 176.600 0.028 0.000 1.016 236 E CA 1.492 57.915 56.400 0.038 0.000 0.817 236 E CB 0.118 29.858 29.700 0.067 0.000 0.736 236 E HN 0.485 nan 8.360 nan 0.000 0.462 237 D N 0.095 120.452 120.400 -0.071 0.000 2.395 237 D HA 0.155 4.794 4.640 -0.001 0.000 0.226 237 D C -0.392 175.836 176.300 -0.119 0.000 1.146 237 D CA 0.205 54.182 54.000 -0.039 0.000 0.830 237 D CB 0.426 41.219 40.800 -0.011 0.000 0.958 237 D HN 0.183 nan 8.370 nan 0.000 0.501 238 A N 1.119 123.731 122.820 -0.347 0.000 2.511 238 A HA -0.004 4.316 4.320 -0.001 0.000 0.242 238 A C 0.481 177.952 177.584 -0.189 0.000 1.069 238 A CA -0.067 51.676 52.037 -0.490 0.000 0.763 238 A CB 0.488 18.764 19.000 -1.207 0.000 1.001 238 A HN 0.057 nan 8.150 nan 0.000 0.498 239 D N 2.148 122.496 120.400 -0.087 0.000 2.348 239 D HA 0.083 4.722 4.640 -0.001 0.000 0.253 239 D C 0.979 177.328 176.300 0.082 0.000 1.161 239 D CA -0.358 53.657 54.000 0.025 0.000 0.876 239 D CB 0.862 41.663 40.800 0.001 0.000 1.160 239 D HN 0.429 nan 8.370 nan 0.000 0.459 240 L N 5.368 126.708 121.223 0.195 0.000 2.083 240 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 240 L C 2.103 179.038 176.870 0.109 0.000 1.083 240 L CA 1.407 56.393 54.840 0.243 0.000 0.752 240 L CB -0.191 41.935 42.059 0.112 0.000 0.899 240 L HN 0.592 nan 8.230 nan 0.000 0.433 241 I N -0.616 119.987 120.570 0.055 0.000 2.142 241 I HA -0.329 3.841 4.170 -0.001 0.000 0.240 241 I C 2.413 178.543 176.117 0.022 0.000 1.078 241 I CA 1.484 62.801 61.300 0.028 0.000 1.343 241 I CB -0.360 37.648 38.000 0.014 0.000 1.046 241 I HN 0.224 nan 8.210 nan 0.000 0.405 242 K N 0.947 121.354 120.400 0.012 0.000 2.032 242 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 242 K C 2.280 178.877 176.600 -0.005 0.000 1.048 242 K CA 1.649 57.933 56.287 -0.005 0.000 0.927 242 K CB -0.412 32.072 32.500 -0.026 0.000 0.712 242 K HN 0.321 nan 8.250 nan 0.000 0.441 243 A N 2.077 124.897 122.820 -0.001 0.000 1.892 243 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 243 A C 1.985 179.595 177.584 0.042 0.000 1.188 243 A CA 1.840 53.881 52.037 0.005 0.000 0.631 243 A CB -0.415 18.613 19.000 0.047 0.000 0.822 243 A HN 0.230 nan 8.150 nan 0.000 0.447 244 K N -0.846 119.588 120.400 0.057 0.000 2.026 244 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 244 K C 2.406 179.016 176.600 0.016 0.000 1.048 244 K CA 1.612 57.922 56.287 0.038 0.000 0.929 244 K CB -0.214 32.304 32.500 0.030 0.000 0.713 244 K HN 0.389 nan 8.250 nan 0.000 0.439 245 R N 0.764 121.269 120.500 0.009 0.000 2.088 245 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 245 R C 2.392 178.682 176.300 -0.017 0.000 1.136 245 R CA 1.753 57.850 56.100 -0.004 0.000 0.926 245 R CB -0.506 29.793 30.300 -0.001 0.000 0.837 245 R HN 0.148 nan 8.270 nan 0.000 0.429 246 I N 0.609 121.169 120.570 -0.017 0.000 2.151 246 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 246 I C 2.569 178.663 176.117 -0.039 0.000 1.080 246 I CA 1.837 63.118 61.300 -0.032 0.000 1.339 246 I CB -0.387 37.602 38.000 -0.018 0.000 1.039 246 I HN 0.316 nan 8.210 nan 0.000 0.409 247 S N 0.681 116.370 115.700 -0.018 0.000 2.406 247 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 247 S C 1.959 176.552 174.600 -0.013 0.000 1.020 247 S CA 0.579 58.773 58.200 -0.011 0.000 0.965 247 S CB -0.653 62.556 63.200 0.014 0.000 0.798 247 S HN 0.334 nan 8.310 nan 0.000 0.488 248 L N 2.584 123.801 121.223 -0.010 0.000 2.056 248 L HA 0.010 4.349 4.340 -0.001 0.000 0.207 248 L C 2.060 178.912 176.870 -0.030 0.000 1.078 248 L CA 2.155 56.988 54.840 -0.011 0.000 0.749 248 L CB -0.980 41.076 42.059 -0.005 0.000 0.901 248 L HN 0.272 nan 8.230 nan 0.000 0.433 249 D N -0.772 119.598 120.400 -0.051 0.000 2.218 249 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 249 D C 2.156 178.402 176.300 -0.090 0.000 0.976 249 D CA 1.116 55.067 54.000 -0.082 0.000 0.853 249 D CB 0.080 40.804 40.800 -0.126 0.000 0.939 249 D HN 0.442 nan 8.370 nan 0.000 0.481 250 A N 0.205 122.978 122.820 -0.078 0.000 1.908 250 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 250 A C 2.274 179.831 177.584 -0.045 0.000 1.181 250 A CA 2.893 54.889 52.037 -0.069 0.000 0.627 250 A CB -0.998 17.971 19.000 -0.052 0.000 0.818 250 A HN 0.369 nan 8.150 nan 0.000 0.445 251 K N -0.468 119.915 120.400 -0.028 0.000 2.005 251 K HA 0.057 4.377 4.320 -0.001 0.000 0.214 251 K C 1.492 178.081 176.600 -0.017 0.000 1.030 251 K CA 1.432 57.711 56.287 -0.013 0.000 0.955 251 K CB -2.082 30.418 32.500 0.001 0.000 0.767 251 K HN 0.904 nan 8.250 nan 0.000 0.446 252 T N 0.542 115.087 114.554 -0.016 0.000 3.042 252 T HA 0.169 4.519 4.350 -0.001 0.000 0.220 252 T C 0.018 174.700 174.700 -0.031 0.000 1.051 252 T CA 0.361 62.450 62.100 -0.018 0.000 2.347 252 T CB -1.396 67.463 68.868 -0.015 0.000 1.061 252 T HN 0.565 nan 8.240 nan 0.000 0.540 263 T N 2.836 117.376 114.554 -0.022 0.000 2.812 263 T HA 0.476 4.825 4.350 -0.001 0.000 0.282 263 T C -1.164 173.543 174.700 0.011 0.000 0.990 263 T CA -0.565 61.530 62.100 -0.009 0.000 0.960 263 T CB 0.711 69.580 68.868 0.003 0.000 0.948 263 T HN 0.275 nan 8.240 nan 0.000 0.438 264 L N 4.421 125.643 121.223 -0.002 0.000 2.261 264 L HA 0.472 4.812 4.340 -0.001 0.000 0.289 264 L C -0.733 176.134 176.870 -0.005 0.000 1.059 264 L CA -0.345 54.499 54.840 0.007 0.000 0.816 264 L CB 0.179 42.237 42.059 -0.002 0.000 1.191 264 L HN 0.579 nan 8.230 nan 0.000 0.431 265 L N 6.495 127.746 121.223 0.048 0.000 2.255 265 L HA 0.458 4.798 4.340 -0.001 0.000 0.289 265 L C -0.329 176.642 176.870 0.169 0.000 1.046 265 L CA -0.151 54.724 54.840 0.060 0.000 0.816 265 L CB 0.866 42.967 42.059 0.071 0.000 1.197 265 L HN 0.466 nan 8.230 nan 0.000 0.427 266 I N 3.566 124.196 120.570 0.099 0.000 2.362 266 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 266 I C 0.137 176.357 176.117 0.172 0.000 0.994 266 I CA -0.478 60.885 61.300 0.105 0.000 1.158 266 I CB 1.508 39.489 38.000 -0.031 0.000 1.315 266 I HN 0.551 nan 8.210 nan 0.000 0.451 267 N N 9.235 128.025 118.700 0.150 0.000 2.431 267 N HA 0.122 4.862 4.740 -0.001 0.000 0.265 267 N C -1.599 173.902 175.510 -0.015 0.000 1.184 267 N CA -1.512 51.608 53.050 0.117 0.000 0.943 267 N CB 1.436 39.995 38.487 0.120 0.000 1.080 267 N HN 0.327 nan 8.380 nan 0.000 0.477 268 P HA -0.096 nan 4.420 nan 0.000 0.225 268 P C 0.362 177.685 177.300 0.037 0.000 1.148 268 P CA 1.186 64.063 63.100 -0.372 0.000 0.779 268 P CB 0.388 31.654 31.700 -0.723 0.000 0.780 269 K N -1.384 119.063 120.400 0.078 0.000 2.459 269 K HA 0.021 4.341 4.320 -0.001 0.000 0.193 269 K C 0.628 177.380 176.600 0.253 0.000 1.030 269 K CA -0.211 56.170 56.287 0.155 0.000 1.026 269 K CB -0.333 32.228 32.500 0.101 0.000 0.809 269 K HN 0.076 nan 8.250 nan 0.000 0.504 270 F N 2.564 122.584 119.950 0.116 0.000 2.519 270 F HA 0.046 4.572 4.527 -0.001 0.000 0.375 270 F C 0.341 176.267 175.800 0.210 0.000 1.084 270 F CA -0.877 57.194 58.000 0.117 0.000 1.147 270 F CB 0.145 39.182 39.000 0.063 0.000 1.088 270 F HN -0.229 nan 8.300 nan 0.000 0.555 271 S N 6.152 121.809 115.700 -0.071 0.000 2.533 271 S HA 0.160 4.630 4.470 -0.001 0.000 0.282 271 S C 0.609 174.688 174.600 -0.869 0.000 1.304 271 S CA 0.027 58.059 58.200 -0.280 0.000 1.063 271 S CB -0.135 63.011 63.200 -0.090 0.000 0.881 271 S HN 0.807 nan 8.310 nan 0.000 0.493 272 K N 2.952 122.581 120.400 -1.285 0.000 3.230 272 K HA -0.132 4.188 4.320 -0.001 0.000 0.285 272 K C 0.901 176.446 176.600 -1.758 0.000 1.196 272 K CA 1.010 56.060 56.287 -2.063 0.000 0.838 272 K CB -1.779 30.066 32.500 -1.092 0.000 1.262 272 K HN 0.907 nan 8.250 nan 0.000 0.492 273 W N 0.105 120.629 121.300 -1.294 0.000 2.364 273 W HA -0.211 4.448 4.660 -0.001 0.000 0.281 273 W C 1.248 177.626 176.519 -0.234 0.000 1.219 273 W CA 1.288 58.248 57.345 -0.640 0.000 1.220 273 W CB -1.350 28.034 29.460 -0.128 0.000 1.127 273 W HN 0.472 nan 8.180 nan 0.000 0.556 274 W N 1.911 122.793 121.300 -0.696 0.000 2.465 274 W HA 0.033 4.692 4.660 -0.000 0.000 0.268 274 W C 1.579 178.076 176.519 -0.037 0.000 1.242 274 W CA 1.491 58.605 57.345 -0.385 0.000 1.248 274 W CB -1.324 27.831 29.460 -0.508 0.000 1.118 274 W HN -0.074 nan 8.180 nan 0.000 0.587 275 E N 0.904 120.841 120.200 -0.438 0.000 2.285 275 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 275 E C 2.182 178.748 176.600 -0.056 0.000 0.997 275 E CA 1.070 57.357 56.400 -0.188 0.000 0.845 275 E CB -0.072 29.430 29.700 -0.329 0.000 0.782 275 E HN 0.260 nan 8.360 nan 0.000 0.491 276 V N 1.497 121.389 119.914 -0.037 0.000 2.358 276 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 276 V C 2.218 178.357 176.094 0.075 0.000 1.047 276 V CA 1.349 63.685 62.300 0.060 0.000 1.035 276 V CB -0.332 31.582 31.823 0.153 0.000 0.658 276 V HN 0.278 nan 8.190 nan 0.000 0.452 277 L N -0.568 120.707 121.223 0.087 0.000 2.109 277 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 277 L C 2.539 179.502 176.870 0.155 0.000 1.086 277 L CA 1.445 56.309 54.840 0.041 0.000 0.760 277 L CB -0.675 41.240 42.059 -0.241 0.000 0.910 277 L HN 0.366 nan 8.230 nan 0.000 0.437 278 E N 0.497 120.845 120.200 0.246 0.000 2.058 278 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 278 E C 1.873 178.545 176.600 0.119 0.000 0.997 278 E CA 1.712 58.243 56.400 0.220 0.000 0.801 278 E CB -0.136 29.679 29.700 0.191 0.000 0.746 278 E HN 0.422 nan 8.360 nan 0.000 0.450 279 N N 0.533 119.283 118.700 0.083 0.000 2.166 279 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 279 N C 1.774 177.313 175.510 0.049 0.000 1.019 279 N CA 0.823 53.904 53.050 0.052 0.000 0.856 279 N CB -0.044 38.464 38.487 0.034 0.000 0.993 279 N HN 0.052 nan 8.380 nan 0.000 0.426 280 L N -0.484 120.771 121.223 0.054 0.000 2.017 280 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 280 L C 2.237 179.136 176.870 0.049 0.000 1.073 280 L CA 1.429 56.295 54.840 0.044 0.000 0.745 280 L CB -0.765 41.317 42.059 0.039 0.000 0.894 280 L HN 0.271 nan 8.230 nan 0.000 0.432 281 T N -0.047 114.549 114.554 0.071 0.000 2.737 281 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 281 T C 1.899 176.633 174.700 0.056 0.000 1.038 281 T CA 1.254 63.397 62.100 0.073 0.000 1.144 281 T CB -0.183 68.754 68.868 0.115 0.000 0.866 281 T HN 0.164 nan 8.240 nan 0.000 0.434 282 L N 0.448 121.706 121.223 0.057 0.000 2.162 282 L HA 0.056 4.396 4.340 -0.001 0.000 0.205 282 L C 2.701 179.589 176.870 0.029 0.000 1.086 282 L CA 0.832 55.696 54.840 0.040 0.000 0.778 282 L CB -0.322 41.759 42.059 0.038 0.000 0.928 282 L HN 0.136 nan 8.230 nan 0.000 0.446 283 E N -0.021 120.197 120.200 0.029 0.000 2.216 283 E HA 0.020 4.369 4.350 -0.001 0.000 0.192 283 E C 2.027 178.638 176.600 0.018 0.000 0.973 283 E CA 1.084 57.496 56.400 0.020 0.000 0.851 283 E CB -0.121 29.589 29.700 0.018 0.000 0.804 283 E HN 0.379 nan 8.360 nan 0.000 0.477 284 G N 0.018 108.831 108.800 0.022 0.000 3.020 284 G HA2 0.250 4.210 3.960 -0.001 0.000 0.217 284 G HA3 0.250 4.210 3.960 -0.001 0.000 0.217 284 G C 1.139 176.051 174.900 0.021 0.000 1.144 284 G CA 0.267 45.377 45.100 0.018 0.000 0.760 284 G HN 0.366 nan 8.290 nan 0.000 0.548 285 G N -0.494 108.321 108.800 0.025 0.000 2.155 285 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.257 285 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.257 285 G C 0.306 175.223 174.900 0.029 0.000 0.983 285 G CA 0.310 45.426 45.100 0.026 0.000 0.676 285 G HN 0.725 nan 8.290 nan 0.000 0.528 286 V N 1.270 121.203 119.914 0.032 0.000 2.614 286 V HA 0.437 4.557 4.120 -0.001 0.000 0.291 286 V C 1.063 177.173 176.094 0.026 0.000 1.049 286 V CA 0.338 62.658 62.300 0.033 0.000 1.038 286 V CB 1.406 33.249 31.823 0.033 0.000 0.980 286 V HN 0.313 nan 8.190 nan 0.000 0.481 287 T N 6.535 121.097 114.554 0.014 0.000 2.794 287 T HA 0.508 4.858 4.350 -0.001 0.000 0.296 287 T C -0.067 174.572 174.700 -0.103 0.000 0.949 287 T CA 0.058 62.123 62.100 -0.058 0.000 1.101 287 T CB 0.310 69.119 68.868 -0.098 0.000 0.905 287 T HN 0.376 nan 8.240 nan 0.000 0.516 288 I N 3.926 124.422 120.570 -0.125 0.000 2.321 288 I HA 0.186 4.355 4.170 -0.001 0.000 0.291 288 I C 0.517 176.505 176.117 -0.215 0.000 0.998 288 I CA -0.650 60.592 61.300 -0.096 0.000 1.227 288 I CB 0.701 38.673 38.000 -0.046 0.000 1.368 288 I HN 0.577 nan 8.210 nan 0.000 0.466 289 H N 6.683 125.740 119.070 -0.022 0.000 2.818 289 H HA 0.460 5.016 4.556 -0.001 0.000 0.269 289 H C -0.006 175.285 175.328 -0.061 0.000 1.277 289 H CA -0.472 55.557 56.048 -0.031 0.000 1.290 289 H CB 0.637 30.384 29.762 -0.025 0.000 1.479 289 H HN 0.657 nan 8.280 nan 0.000 0.507 290 A N 3.073 125.880 122.820 -0.022 0.000 2.302 290 A HA 0.346 4.666 4.320 -0.001 0.000 0.285 290 A C 0.920 178.459 177.584 -0.076 0.000 1.105 290 A CA -0.654 51.330 52.037 -0.088 0.000 0.816 290 A CB 0.416 19.336 19.000 -0.134 0.000 1.067 290 A HN 0.648 nan 8.150 nan 0.000 0.489 291 T N -0.750 113.738 114.554 -0.110 0.000 2.813 291 T HA 0.184 4.534 4.350 -0.001 0.000 0.297 291 T C 1.062 175.713 174.700 -0.082 0.000 1.036 291 T CA 0.256 62.309 62.100 -0.078 0.000 1.044 291 T CB 0.614 69.439 68.868 -0.072 0.000 0.993 291 T HN 0.723 nan 8.240 nan 0.000 0.535 292 K N 0.748 121.122 120.400 -0.043 0.000 2.032 292 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 292 K C 1.894 178.483 176.600 -0.018 0.000 1.048 292 K CA 2.155 58.421 56.287 -0.034 0.000 0.927 292 K CB -0.347 32.148 32.500 -0.008 0.000 0.712 292 K HN 0.842 nan 8.250 nan 0.000 0.441 293 D N 0.664 121.073 120.400 0.015 0.000 2.224 293 D HA -0.200 4.439 4.640 -0.001 0.000 0.205 293 D C 2.138 178.500 176.300 0.103 0.000 0.965 293 D CA 0.749 54.806 54.000 0.095 0.000 0.852 293 D CB -0.311 40.587 40.800 0.162 0.000 0.947 293 D HN 0.328 nan 8.370 nan 0.000 0.494 294 L N 0.426 121.553 121.223 -0.161 0.000 2.072 294 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 294 L C 2.637 179.468 176.870 -0.066 0.000 1.079 294 L CA 1.099 55.662 54.840 -0.461 0.000 0.752 294 L CB -0.221 41.307 42.059 -0.885 0.000 0.906 294 L HN -0.163 nan 8.230 nan 0.000 0.436 295 K N -0.986 119.360 120.400 -0.089 0.000 2.057 295 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 295 K C 1.854 178.394 176.600 -0.099 0.000 1.049 295 K CA 2.010 58.218 56.287 -0.131 0.000 0.931 295 K CB -0.127 32.183 32.500 -0.316 0.000 0.714 295 K HN 0.370 nan 8.250 nan 0.000 0.440 296 T N 0.696 115.245 114.554 -0.009 0.000 2.622 296 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 296 T C 1.884 176.702 174.700 0.197 0.000 1.047 296 T CA 1.580 63.724 62.100 0.075 0.000 1.159 296 T CB -0.425 68.493 68.868 0.084 0.000 0.863 296 T HN 0.414 nan 8.240 nan 0.000 0.422 297 A N 0.453 123.455 122.820 0.304 0.000 1.940 297 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 297 A C 2.143 180.020 177.584 0.489 0.000 1.176 297 A CA 1.711 54.009 52.037 0.435 0.000 0.631 297 A CB -0.987 18.418 19.000 0.675 0.000 0.814 297 A HN 0.596 nan 8.150 nan 0.000 0.446 298 Y N -0.767 119.783 120.300 0.417 0.000 2.200 298 Y HA -0.129 4.420 4.550 -0.001 0.000 0.290 298 Y C 1.889 177.966 175.900 0.294 0.000 1.137 298 Y CA 1.240 59.544 58.100 0.340 0.000 1.163 298 Y CB -0.493 38.206 38.460 0.400 0.000 0.988 298 Y HN 0.266 nan 8.280 nan 0.000 0.518 299 F N 0.820 120.734 119.950 -0.059 0.000 2.163 299 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 299 F C 2.174 177.872 175.800 -0.169 0.000 1.094 299 F CA 1.399 59.282 58.000 -0.194 0.000 1.290 299 F CB -1.061 37.893 39.000 -0.078 0.000 1.017 299 F HN 0.071 nan 8.300 nan 0.000 0.483 300 D N -0.043 120.424 120.400 0.111 0.000 2.149 300 D HA -0.172 4.468 4.640 -0.001 0.000 0.198 300 D C 2.218 178.443 176.300 -0.125 0.000 0.990 300 D CA 1.171 55.173 54.000 0.004 0.000 0.839 300 D CB -0.186 40.642 40.800 0.046 0.000 0.948 300 D HN 0.048 nan 8.370 nan 0.000 0.460 301 K N 0.536 120.814 120.400 -0.204 0.000 2.031 301 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 301 K C 2.080 178.364 176.600 -0.527 0.000 1.049 301 K CA 0.671 56.671 56.287 -0.479 0.000 0.939 301 K CB -0.430 31.580 32.500 -0.817 0.000 0.717 301 K HN 0.116 nan 8.250 nan 0.000 0.438 302 L N 0.380 121.321 121.223 -0.469 0.000 2.201 302 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 302 L C 1.976 178.662 176.870 -0.308 0.000 1.105 302 L CA 1.135 55.728 54.840 -0.413 0.000 0.775 302 L CB -0.480 41.296 42.059 -0.471 0.000 0.913 302 L HN 0.270 nan 8.230 nan 0.000 0.440 303 N N -0.072 118.468 118.700 -0.266 0.000 2.080 303 N HA -0.219 4.520 4.740 -0.001 0.000 0.189 303 N C 1.956 177.365 175.510 -0.169 0.000 1.036 303 N CA 0.920 53.852 53.050 -0.197 0.000 0.846 303 N CB 0.028 38.428 38.487 -0.145 0.000 1.015 303 N HN 0.170 nan 8.380 nan 0.000 0.423 304 E N 0.596 120.689 120.200 -0.179 0.000 2.130 304 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 304 E C 1.648 178.152 176.600 -0.161 0.000 0.998 304 E CA 0.979 57.284 56.400 -0.159 0.000 0.806 304 E CB -0.136 29.456 29.700 -0.180 0.000 0.738 304 E HN 0.430 nan 8.360 nan 0.000 0.459 305 L N -0.854 120.246 121.223 -0.205 0.000 2.492 305 L HA 0.068 4.408 4.340 -0.001 0.000 0.223 305 L C 1.597 178.394 176.870 -0.121 0.000 1.132 305 L CA 0.590 55.333 54.840 -0.162 0.000 0.850 305 L CB -0.047 41.897 42.059 -0.191 0.000 0.966 305 L HN 0.319 nan 8.230 nan 0.000 0.454 306 G N 0.267 108.988 108.800 -0.132 0.000 2.136 306 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.242 306 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.242 306 G C 0.765 175.593 174.900 -0.120 0.000 0.989 306 G CA 0.323 45.355 45.100 -0.112 0.000 0.682 306 G HN 0.399 nan 8.290 nan 0.000 0.522 307 K N -0.893 119.416 120.400 -0.152 0.000 2.387 307 K HA 0.302 4.621 4.320 -0.001 0.000 0.203 307 K C 0.811 177.292 176.600 -0.198 0.000 1.030 307 K CA -0.496 55.705 56.287 -0.143 0.000 1.099 307 K CB 0.438 32.872 32.500 -0.109 0.000 0.863 307 K HN 0.241 nan 8.250 nan 0.000 0.529 308 L N 3.173 124.241 121.223 -0.258 0.000 2.376 308 L HA 0.041 4.380 4.340 -0.001 0.000 0.250 308 L C 0.290 176.988 176.870 -0.286 0.000 1.335 308 L CA 0.339 54.959 54.840 -0.367 0.000 1.214 308 L CB -1.032 40.747 42.059 -0.466 0.000 1.395 308 L HN 0.106 nan 8.230 nan 0.000 0.424 309 T N -1.641 112.787 114.554 -0.210 0.000 2.726 309 T HA 0.102 4.452 4.350 -0.001 0.000 0.294 309 T C 1.004 175.617 174.700 -0.146 0.000 1.013 309 T CA 0.011 62.025 62.100 -0.144 0.000 0.996 309 T CB 0.877 69.690 68.868 -0.092 0.000 1.016 309 T HN 0.432 nan 8.240 nan 0.000 0.529 310 E N 0.548 120.691 120.200 -0.095 0.000 2.150 310 E HA 0.005 4.355 4.350 -0.001 0.000 0.193 310 E C 2.213 178.787 176.600 -0.043 0.000 0.985 310 E CA 1.435 57.794 56.400 -0.069 0.000 0.814 310 E CB -0.957 28.716 29.700 -0.045 0.000 0.752 310 E HN 0.766 nan 8.360 nan 0.000 0.466 311 A N 0.318 123.117 122.820 -0.035 0.000 1.972 311 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 311 A C 2.261 179.851 177.584 0.010 0.000 1.169 311 A CA 1.460 53.492 52.037 -0.009 0.000 0.635 311 A CB -0.555 18.441 19.000 -0.006 0.000 0.810 311 A HN 0.369 nan 8.150 nan 0.000 0.446 312 I N -0.953 119.609 120.570 -0.012 0.000 2.333 312 I HA -0.217 3.952 4.170 -0.001 0.000 0.246 312 I C 2.704 178.870 176.117 0.081 0.000 1.106 312 I CA 0.985 62.305 61.300 0.033 0.000 1.411 312 I CB -0.247 37.726 38.000 -0.046 0.000 1.082 312 I HN 0.378 nan 8.210 nan 0.000 0.420 313 Q N 0.012 119.803 119.800 -0.016 0.000 2.119 313 Q HA -0.226 4.114 4.340 -0.001 0.000 0.201 313 Q C 2.539 178.630 176.000 0.153 0.000 0.972 313 Q CA 1.968 57.817 55.803 0.076 0.000 0.847 313 Q CB -0.285 28.419 28.738 -0.057 0.000 0.903 313 Q HN 0.743 nan 8.270 nan 0.000 0.433 314 C N -0.324 119.022 119.300 0.077 0.000 2.468 314 C HA 0.141 4.600 4.460 -0.001 0.000 0.277 314 C C 1.589 176.611 174.990 0.055 0.000 1.400 314 C CA -0.185 58.869 59.018 0.061 0.000 1.770 314 C CB -0.286 27.474 27.740 0.034 0.000 1.905 314 C HN 0.143 nan 8.230 nan 0.000 0.519 315 K N 1.156 121.597 120.400 0.068 0.000 2.498 315 K HA 0.181 4.501 4.320 -0.001 0.000 0.207 315 K C -0.429 176.206 176.600 0.057 0.000 1.033 315 K CA 0.183 56.494 56.287 0.041 0.000 1.138 315 K CB 0.510 33.035 32.500 0.042 0.000 0.860 315 K HN 0.448 nan 8.250 nan 0.000 0.490 316 T N 1.485 116.111 114.554 0.120 0.000 2.930 316 T HA 0.266 4.616 4.350 -0.001 0.000 0.313 316 T C -0.364 174.353 174.700 0.029 0.000 1.019 316 T CA -0.628 61.546 62.100 0.123 0.000 1.004 316 T CB 1.382 70.486 68.868 0.392 0.000 0.987 316 T HN -0.049 nan 8.240 nan 0.000 0.456 317 V N 0.034 119.899 119.914 -0.081 0.000 2.919 317 V HA 0.662 4.782 4.120 -0.001 0.000 0.316 317 V C -0.380 175.681 176.094 -0.056 0.000 1.077 317 V CA -1.200 61.060 62.300 -0.066 0.000 0.977 317 V CB 1.889 33.672 31.823 -0.068 0.000 1.039 317 V HN 0.547 nan 8.190 nan 0.000 0.441 318 D N 2.459 122.841 120.400 -0.031 0.000 2.348 318 D HA 0.443 5.082 4.640 -0.001 0.000 0.253 318 D C 0.472 176.792 176.300 0.033 0.000 1.161 318 D CA 0.372 54.362 54.000 -0.018 0.000 0.876 318 D CB 1.768 42.553 40.800 -0.024 0.000 1.160 318 D HN 1.042 nan 8.370 nan 0.000 0.459 319 A N 3.806 126.652 122.820 0.044 0.000 2.526 319 A HA 0.106 4.426 4.320 -0.001 0.000 0.267 319 A C 0.110 177.714 177.584 0.033 0.000 1.095 319 A CA 0.266 52.342 52.037 0.063 0.000 0.775 319 A CB 0.168 19.192 19.000 0.040 0.000 1.036 319 A HN 0.397 nan 8.150 nan 0.000 0.510 332 L N 3.803 125.051 121.223 0.042 0.000 2.349 332 L HA 0.624 4.964 4.340 -0.001 0.000 0.275 332 L C -0.232 176.670 176.870 0.054 0.000 1.115 332 L CA -0.107 54.757 54.840 0.039 0.000 0.820 332 L CB 0.836 42.910 42.059 0.025 0.000 1.135 332 L HN 0.692 nan 8.230 nan 0.000 0.445 333 D N 5.150 125.570 120.400 0.033 0.000 2.380 333 D HA 0.223 4.862 4.640 -0.001 0.000 0.230 333 D C -1.015 175.301 176.300 0.025 0.000 1.154 333 D CA 0.086 54.093 54.000 0.013 0.000 0.859 333 D CB 0.701 41.462 40.800 -0.066 0.000 1.045 333 D HN 0.503 nan 8.370 nan 0.000 0.495 334 L N 3.711 124.999 121.223 0.108 0.000 2.295 334 L HA 0.673 5.013 4.340 -0.001 0.000 0.281 334 L C -0.447 176.499 176.870 0.128 0.000 1.018 334 L CA -0.483 54.409 54.840 0.087 0.000 0.841 334 L CB 1.061 43.159 42.059 0.065 0.000 1.218 334 L HN 0.475 nan 8.230 nan 0.000 0.424 335 A N 4.210 127.059 122.820 0.048 0.000 2.293 335 A HA 0.901 5.221 4.320 -0.001 0.000 0.302 335 A C -0.475 177.105 177.584 -0.005 0.000 1.119 335 A CA -0.055 52.005 52.037 0.038 0.000 0.823 335 A CB 1.185 20.180 19.000 -0.008 0.000 1.097 335 A HN 0.849 nan 8.150 nan 0.000 0.491 336 A N 1.809 124.606 122.820 -0.039 0.000 2.422 336 A HA 0.769 5.088 4.320 -0.001 0.000 0.302 336 A C -0.492 176.989 177.584 -0.172 0.000 1.041 336 A CA -0.564 51.411 52.037 -0.104 0.000 0.708 336 A CB 1.127 20.049 19.000 -0.131 0.000 1.257 336 A HN 1.155 nan 8.150 nan 0.000 0.414 337 K N 0.759 121.033 120.400 -0.211 0.000 2.548 337 K HA 0.680 4.999 4.320 -0.001 0.000 0.282 337 K C -1.729 174.715 176.600 -0.260 0.000 1.006 337 K CA -0.818 55.302 56.287 -0.278 0.000 0.892 337 K CB 0.844 33.248 32.500 -0.160 0.000 1.499 337 K HN 0.260 nan 8.250 nan 0.000 0.433 338 F N 0.748 120.603 119.950 -0.158 0.000 2.399 338 F HA 0.418 4.944 4.527 -0.001 0.000 0.342 338 F C 0.006 175.717 175.800 -0.148 0.000 1.106 338 F CA -0.613 57.288 58.000 -0.166 0.000 1.196 338 F CB 1.674 40.591 39.000 -0.137 0.000 1.163 338 F HN 0.164 nan 8.300 nan 0.000 0.547 339 V N 2.239 122.239 119.914 0.143 0.000 2.569 339 V HA 0.180 4.300 4.120 -0.001 0.000 0.301 339 V C 0.379 176.535 176.094 0.102 0.000 1.044 339 V CA -0.643 61.690 62.300 0.055 0.000 0.874 339 V CB 1.879 33.653 31.823 -0.081 0.000 1.002 339 V HN 0.896 nan 8.190 nan 0.000 0.424 340 T N -0.249 114.340 114.554 0.060 0.000 3.100 340 T HA 0.189 4.538 4.350 -0.001 0.000 0.253 340 T C 0.572 175.311 174.700 0.064 0.000 1.118 340 T CA 0.560 62.682 62.100 0.036 0.000 1.058 340 T CB 0.001 68.868 68.868 -0.000 0.000 0.953 340 T HN 0.862 nan 8.240 nan 0.000 0.515 341 S N -1.271 114.462 115.700 0.055 0.000 2.611 341 S HA 0.396 4.865 4.470 -0.001 0.000 0.268 341 S C 0.604 175.180 174.600 -0.041 0.000 1.156 341 S CA -0.421 57.818 58.200 0.065 0.000 0.817 341 S CB 1.077 64.295 63.200 0.030 0.000 1.122 341 S HN -0.060 nan 8.310 nan 0.000 0.466 342 T N 1.604 116.186 114.554 0.047 0.000 2.684 342 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 342 T C 1.416 176.081 174.700 -0.059 0.000 1.036 342 T CA 2.340 64.443 62.100 0.006 0.000 1.148 342 T CB -0.700 68.262 68.868 0.156 0.000 0.863 342 T HN 0.752 nan 8.240 nan 0.000 0.436 343 E N 1.076 121.259 120.200 -0.027 0.000 2.097 343 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 343 E C 2.418 178.981 176.600 -0.061 0.000 1.000 343 E CA 1.375 57.751 56.400 -0.040 0.000 0.804 343 E CB -0.467 29.217 29.700 -0.026 0.000 0.740 343 E HN 0.389 nan 8.360 nan 0.000 0.454 344 S N -0.444 115.222 115.700 -0.056 0.000 2.383 344 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 344 S C 2.013 176.642 174.600 0.048 0.000 1.026 344 S CA 1.070 59.262 58.200 -0.014 0.000 0.981 344 S CB -0.242 62.974 63.200 0.026 0.000 0.818 344 S HN 0.330 nan 8.310 nan 0.000 0.472 345 A N 1.404 124.129 122.820 -0.159 0.000 1.930 345 A HA 0.054 4.373 4.320 -0.001 0.000 0.217 345 A C 2.084 179.637 177.584 -0.051 0.000 1.175 345 A CA 1.383 53.300 52.037 -0.201 0.000 0.627 345 A CB -0.735 17.806 19.000 -0.764 0.000 0.815 345 A HN 0.627 nan 8.150 nan 0.000 0.443 346 I N -0.330 120.180 120.570 -0.100 0.000 2.226 346 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 346 I C 2.794 178.833 176.117 -0.129 0.000 1.100 346 I CA 1.603 62.807 61.300 -0.161 0.000 1.374 346 I CB -0.493 37.406 38.000 -0.169 0.000 1.057 346 I HN 0.451 nan 8.210 nan 0.000 0.413 347 Q N -0.107 119.626 119.800 -0.110 0.000 2.061 347 Q HA -0.256 4.084 4.340 -0.001 0.000 0.204 347 Q C 2.207 178.089 176.000 -0.196 0.000 0.984 347 Q CA 1.915 57.626 55.803 -0.155 0.000 0.846 347 Q CB -0.384 28.246 28.738 -0.180 0.000 0.902 347 Q HN 0.609 nan 8.270 nan 0.000 0.421 348 H N 0.314 119.284 119.070 -0.166 0.000 2.319 348 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 348 H C 1.974 177.079 175.328 -0.372 0.000 1.092 348 H CA 1.626 57.552 56.048 -0.203 0.000 1.302 348 H CB -0.059 29.633 29.762 -0.117 0.000 1.373 348 H HN 0.161 nan 8.280 nan 0.000 0.497 349 I N 0.396 120.882 120.570 -0.140 0.000 2.394 349 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 349 I C 1.309 177.242 176.117 -0.307 0.000 1.136 349 I CA 0.926 62.086 61.300 -0.232 0.000 1.425 349 I CB -0.108 37.841 38.000 -0.086 0.000 1.079 349 I HN 0.301 nan 8.210 nan 0.000 0.425 350 N N 0.080 118.654 118.700 -0.211 0.000 2.521 350 N HA -0.075 4.665 4.740 -0.001 0.000 0.188 350 N C 1.682 177.097 175.510 -0.158 0.000 1.146 350 N CA 1.241 54.213 53.050 -0.130 0.000 0.893 350 N CB -0.277 38.148 38.487 -0.103 0.000 0.975 350 N HN 0.436 nan 8.380 nan 0.000 0.451 351 T N -2.546 111.827 114.554 -0.301 0.000 3.100 351 T HA 0.021 4.371 4.350 -0.001 0.000 0.253 351 T C 0.424 175.024 174.700 -0.166 0.000 1.118 351 T CA 0.160 62.117 62.100 -0.237 0.000 1.058 351 T CB -0.178 68.547 68.868 -0.239 0.000 0.953 351 T HN 0.062 nan 8.240 nan 0.000 0.515 352 H N 1.629 120.675 119.070 -0.039 0.000 2.580 352 H HA 0.498 5.054 4.556 -0.001 0.000 0.322 352 H C 0.046 175.439 175.328 0.108 0.000 1.082 352 H CA -1.025 55.007 56.048 -0.026 0.000 1.383 352 H CB 1.077 30.708 29.762 -0.218 0.000 1.450 352 H HN 0.120 nan 8.280 nan 0.000 0.505 353 S N 2.173 117.999 115.700 0.211 0.000 2.525 353 S HA 0.047 4.516 4.470 -0.001 0.000 0.285 353 S C 0.738 175.468 174.600 0.217 0.000 1.283 353 S CA -0.194 58.102 58.200 0.160 0.000 1.072 353 S CB 0.326 63.581 63.200 0.092 0.000 0.867 353 S HN 0.572 nan 8.310 nan 0.000 0.492 354 S N 2.692 118.478 115.700 0.144 0.000 2.618 354 S HA 0.521 4.991 4.470 -0.001 0.000 0.254 354 S C 1.141 175.750 174.600 0.014 0.000 1.284 354 S CA 0.175 58.396 58.200 0.035 0.000 0.975 354 S CB 0.007 63.156 63.200 -0.084 0.000 1.022 354 S HN 1.213 nan 8.310 nan 0.000 0.571 355 R N 0.994 121.432 120.500 -0.103 0.000 3.125 355 R HA -0.123 4.216 4.340 -0.001 0.000 0.258 355 R C -0.232 176.082 176.300 0.023 0.000 0.968 355 R CA 1.410 57.486 56.100 -0.041 0.000 0.656 355 R CB -3.082 27.228 30.300 0.017 0.000 1.251 355 R HN 0.998 nan 8.270 nan 0.000 0.428 356 H N -1.589 117.517 119.070 0.061 0.000 2.930 356 H HA 0.821 5.376 4.556 -0.001 0.000 0.371 356 H C -0.199 175.187 175.328 0.096 0.000 1.169 356 H CA -0.160 55.928 56.048 0.067 0.000 1.157 356 H CB 2.197 32.000 29.762 0.069 0.000 1.789 356 H HN 0.850 nan 8.280 nan 0.000 0.547 357 T N 0.508 115.216 114.554 0.256 0.000 2.888 357 T HA 0.446 4.796 4.350 -0.001 0.000 0.284 357 T C -0.718 174.154 174.700 0.287 0.000 1.017 357 T CA -0.886 61.373 62.100 0.264 0.000 1.022 357 T CB 2.154 71.165 68.868 0.239 0.000 1.013 357 T HN 0.595 nan 8.240 nan 0.000 0.465 358 D N 0.446 121.062 120.400 0.359 0.000 2.671 358 D HA 0.627 5.267 4.640 -0.001 0.000 0.232 358 D C -0.954 175.637 176.300 0.486 0.000 1.114 358 D CA -0.506 53.723 54.000 0.382 0.000 0.858 358 D CB 2.291 43.325 40.800 0.389 0.000 1.544 358 D HN 0.902 nan 8.370 nan 0.000 0.471 359 A N 1.429 124.486 122.820 0.394 0.000 2.386 359 A HA 0.719 5.039 4.320 -0.001 0.000 0.311 359 A C -0.970 176.641 177.584 0.045 0.000 1.068 359 A CA -0.744 51.475 52.037 0.304 0.000 0.743 359 A CB 1.319 20.413 19.000 0.156 0.000 1.258 359 A HN 0.589 nan 8.150 nan 0.000 0.429 360 I N 2.361 122.817 120.570 -0.190 0.000 2.404 360 I HA 0.564 4.734 4.170 -0.001 0.000 0.293 360 I C -1.248 174.789 176.117 -0.134 0.000 0.992 360 I CA -0.862 60.141 61.300 -0.495 0.000 1.149 360 I CB 1.697 39.028 38.000 -1.116 0.000 1.315 360 I HN 0.335 nan 8.210 nan 0.000 0.446 361 V N 6.612 126.394 119.914 -0.220 0.000 2.311 361 V HA 0.507 4.627 4.120 -0.001 0.000 0.275 361 V C -0.017 175.944 176.094 -0.222 0.000 1.022 361 V CA -0.159 62.055 62.300 -0.142 0.000 0.830 361 V CB 0.820 32.523 31.823 -0.200 0.000 1.012 361 V HN 0.828 nan 8.190 nan 0.000 0.452 362 T N 2.618 117.176 114.554 0.007 0.000 2.840 362 T HA 0.364 4.713 4.350 -0.001 0.000 0.317 362 T C 0.121 174.956 174.700 0.224 0.000 1.401 362 T CA -0.396 61.696 62.100 -0.012 0.000 1.028 362 T CB 2.210 71.004 68.868 -0.123 0.000 1.317 362 T HN 0.578 nan 8.240 nan 0.000 0.495 363 E N 1.270 121.539 120.200 0.116 0.000 2.415 363 E HA 0.103 4.453 4.350 -0.001 0.000 0.197 363 E C 0.459 177.166 176.600 0.178 0.000 1.007 363 E CA 0.012 56.511 56.400 0.164 0.000 0.890 363 E CB 0.155 29.899 29.700 0.074 0.000 0.891 363 E HN 0.462 nan 8.360 nan 0.000 0.496 364 N N 2.419 121.174 118.700 0.091 0.000 2.399 364 N HA -0.045 4.695 4.740 -0.001 0.000 0.259 364 N C 0.868 176.368 175.510 -0.018 0.000 1.160 364 N CA 0.227 53.301 53.050 0.039 0.000 0.946 364 N CB 0.821 39.306 38.487 -0.004 0.000 1.156 364 N HN -0.001 nan 8.380 nan 0.000 0.489 365 K N 3.272 123.686 120.400 0.024 0.000 2.103 365 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 365 K C 1.489 177.974 176.600 -0.191 0.000 1.052 365 K CA 0.920 57.159 56.287 -0.080 0.000 0.945 365 K CB 0.069 32.642 32.500 0.120 0.000 0.722 365 K HN 0.586 nan 8.250 nan 0.000 0.443 366 A N 1.703 124.470 122.820 -0.089 0.000 1.933 366 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 366 A C 1.732 179.256 177.584 -0.099 0.000 1.175 366 A CA 1.635 53.626 52.037 -0.078 0.000 0.628 366 A CB -0.513 18.468 19.000 -0.031 0.000 0.814 366 A HN 0.347 nan 8.150 nan 0.000 0.444 367 N N 0.594 119.231 118.700 -0.105 0.000 2.106 367 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 367 N C 1.904 177.322 175.510 -0.153 0.000 1.029 367 N CA 1.650 54.653 53.050 -0.078 0.000 0.848 367 N CB -0.727 37.733 38.487 -0.045 0.000 1.007 367 N HN 0.438 nan 8.380 nan 0.000 0.423 368 A N 0.792 123.364 122.820 -0.413 0.000 1.948 368 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 368 A C 2.214 179.557 177.584 -0.403 0.000 1.177 368 A CA 1.725 53.334 52.037 -0.713 0.000 0.636 368 A CB -0.494 17.352 19.000 -1.923 0.000 0.815 368 A HN 0.254 nan 8.150 nan 0.000 0.449 369 E N -0.404 119.604 120.200 -0.320 0.000 2.072 369 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 369 E C 2.040 178.607 176.600 -0.056 0.000 0.982 369 E CA 1.296 57.601 56.400 -0.159 0.000 0.803 369 E CB -0.138 29.485 29.700 -0.127 0.000 0.755 369 E HN 0.597 nan 8.360 nan 0.000 0.453 370 K N -0.675 119.704 120.400 -0.036 0.000 2.032 370 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 370 K C 0.839 177.464 176.600 0.041 0.000 1.048 370 K CA 0.558 56.847 56.287 0.003 0.000 0.927 370 K CB -0.285 32.223 32.500 0.013 0.000 0.712 370 K HN 0.065 nan 8.250 nan 0.000 0.441 374 G N 1.531 110.267 108.800 -0.107 0.000 2.453 374 G HA2 0.107 4.067 3.960 -0.001 0.000 0.215 374 G HA3 0.107 4.067 3.960 -0.001 0.000 0.215 374 G C 0.503 175.299 174.900 -0.174 0.000 1.147 374 G CA 0.733 45.755 45.100 -0.131 0.000 0.802 374 G HN 0.150 nan 8.290 nan 0.000 0.535 375 V N -0.528 119.227 119.914 -0.265 0.000 2.715 375 V HA 0.321 4.441 4.120 -0.001 0.000 0.299 375 V C -0.908 175.122 176.094 -0.106 0.000 1.054 375 V CA -1.083 61.069 62.300 -0.247 0.000 1.077 375 V CB 1.319 32.900 31.823 -0.403 0.000 0.972 375 V HN -0.025 nan 8.190 nan 0.000 0.484 376 D N 3.510 123.885 120.400 -0.041 0.000 2.441 376 D HA 0.546 5.186 4.640 -0.001 0.000 0.221 376 D C -0.070 176.236 176.300 0.011 0.000 1.156 376 D CA 0.627 54.622 54.000 -0.010 0.000 0.896 376 D CB 1.026 41.837 40.800 0.017 0.000 1.028 376 D HN 0.833 nan 8.370 nan 0.000 0.509 377 S N 0.464 116.129 115.700 -0.058 0.000 2.537 377 S HA 0.287 4.757 4.470 -0.001 0.000 0.271 377 S C 0.938 175.492 174.600 -0.077 0.000 1.148 377 S CA -0.590 57.549 58.200 -0.102 0.000 0.868 377 S CB 1.333 64.576 63.200 0.072 0.000 1.115 377 S HN 0.128 nan 8.310 nan 0.000 0.461 378 S N 2.399 118.042 115.700 -0.094 0.000 2.349 378 S HA 0.187 4.657 4.470 -0.001 0.000 0.216 378 S C 1.059 175.679 174.600 0.034 0.000 1.033 378 S CA 0.955 59.140 58.200 -0.025 0.000 1.021 378 S CB -0.698 62.495 63.200 -0.012 0.000 0.968 378 S HN 1.043 nan 8.310 nan 0.000 0.426 379 G N 0.326 109.190 108.800 0.107 0.000 2.448 379 G HA2 0.600 4.560 3.960 -0.001 0.000 0.324 379 G HA3 0.600 4.560 3.960 -0.001 0.000 0.324 379 G C -1.755 173.283 174.900 0.230 0.000 1.203 379 G CA -0.385 44.794 45.100 0.132 0.000 0.954 379 G HN 0.295 nan 8.290 nan 0.000 0.480 380 V N 1.563 121.558 119.914 0.135 0.000 2.656 380 V HA 0.744 4.864 4.120 -0.001 0.000 0.307 380 V C -1.595 174.601 176.094 0.171 0.000 1.051 380 V CA -0.888 61.577 62.300 0.276 0.000 0.893 380 V CB 1.660 33.610 31.823 0.212 0.000 0.999 380 V HN 0.630 nan 8.190 nan 0.000 0.426 381 Y N 4.766 125.235 120.300 0.280 0.000 2.393 381 Y HA 0.559 5.108 4.550 -0.001 0.000 0.341 381 Y C -0.717 175.376 175.900 0.322 0.000 0.988 381 Y CA -0.644 57.615 58.100 0.265 0.000 1.078 381 Y CB 1.849 40.444 38.460 0.225 0.000 1.203 381 Y HN 0.762 nan 8.280 nan 0.000 0.453 382 W N 5.810 127.212 121.300 0.170 0.000 2.424 382 W HA 0.408 5.068 4.660 -0.000 0.000 0.318 382 W C -0.552 176.009 176.519 0.070 0.000 1.016 382 W CA -1.722 55.671 57.345 0.080 0.000 1.268 382 W CB 0.476 29.965 29.460 0.048 0.000 1.297 382 W HN 0.664 nan 8.180 nan 0.000 0.428 383 N N 3.063 121.891 118.700 0.212 0.000 2.740 383 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 383 N C -0.915 174.625 175.510 0.049 0.000 1.062 383 N CA 1.667 54.713 53.050 -0.006 0.000 0.704 383 N CB -1.395 36.926 38.487 -0.276 0.000 0.968 383 N HN 0.638 nan 8.380 nan 0.000 0.547 384 A N -1.195 121.741 122.820 0.192 0.000 2.589 384 A HA 0.663 4.983 4.320 -0.001 0.000 0.296 384 A C -0.138 177.623 177.584 0.295 0.000 1.062 384 A CA -0.201 52.025 52.037 0.314 0.000 0.686 384 A CB 1.491 20.752 19.000 0.435 0.000 1.282 384 A HN 0.190 nan 8.150 nan 0.000 0.404 385 S N 0.112 115.898 115.700 0.144 0.000 2.549 385 S HA 0.350 4.819 4.470 -0.001 0.000 0.279 385 S C 1.528 175.904 174.600 -0.372 0.000 1.321 385 S CA 0.450 58.552 58.200 -0.164 0.000 1.054 385 S CB 0.333 63.323 63.200 -0.350 0.000 0.899 385 S HN 1.555 nan 8.310 nan 0.000 0.497 386 T N 3.172 117.373 114.554 -0.589 0.000 3.155 386 T HA 0.051 4.401 4.350 -0.001 0.000 0.264 386 T C 1.484 175.904 174.700 -0.466 0.000 1.160 386 T CA 0.249 61.769 62.100 -0.968 0.000 1.075 386 T CB -0.174 68.350 68.868 -0.573 0.000 0.921 386 T HN 0.532 nan 8.240 nan 0.000 0.533 387 R N 0.198 120.475 120.500 -0.371 0.000 2.189 387 R HA 0.138 4.477 4.340 -0.001 0.000 0.218 387 R C 1.425 177.636 176.300 -0.149 0.000 1.074 387 R CA 0.404 56.350 56.100 -0.257 0.000 0.991 387 R CB -0.827 29.294 30.300 -0.300 0.000 0.883 387 R HN 0.475 nan 8.270 nan 0.000 0.457 388 F N 1.195 121.165 119.950 0.033 0.000 2.449 388 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 388 F C 2.182 178.073 175.800 0.153 0.000 1.092 388 F CA 0.679 58.756 58.000 0.129 0.000 1.446 388 F CB -0.720 38.426 39.000 0.244 0.000 1.084 388 F HN 0.012 nan 8.300 nan 0.000 0.567 389 A N -1.051 121.942 122.820 0.288 0.000 2.248 389 A HA -0.080 4.239 4.320 -0.001 0.000 0.210 389 A C 0.449 178.122 177.584 0.148 0.000 1.174 389 A CA 0.774 52.955 52.037 0.241 0.000 0.750 389 A CB -0.651 18.462 19.000 0.188 0.000 0.780 389 A HN 0.111 nan 8.150 nan 0.000 0.478 390 D N 0.353 120.830 120.400 0.128 0.000 2.485 390 D HA 0.488 5.128 4.640 -0.001 0.000 0.256 390 D C 0.413 176.772 176.300 0.097 0.000 1.141 390 D CA 0.931 54.984 54.000 0.089 0.000 0.942 390 D CB 0.478 41.311 40.800 0.055 0.000 1.003 390 D HN 0.426 nan 8.370 nan 0.000 0.507 415 L N 0.682 121.878 121.223 -0.044 0.000 2.610 415 L HA 0.123 4.463 4.340 -0.001 0.000 0.232 415 L C 1.867 178.705 176.870 -0.054 0.000 1.149 415 L CA 0.247 55.057 54.840 -0.050 0.000 0.872 415 L CB -0.303 41.725 42.059 -0.051 0.000 0.992 415 L HN 0.439 nan 8.230 nan 0.000 0.447 416 D N 1.014 121.386 120.400 -0.047 0.000 2.182 416 D HA -0.205 4.435 4.640 -0.001 0.000 0.193 416 D C 2.078 178.340 176.300 -0.063 0.000 0.999 416 D CA 1.836 55.807 54.000 -0.048 0.000 0.850 416 D CB -0.472 40.308 40.800 -0.035 0.000 0.994 416 D HN 0.280 nan 8.370 nan 0.000 0.450 417 G N -0.302 108.465 108.800 -0.055 0.000 2.848 417 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.208 417 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.208 417 G C 1.175 176.035 174.900 -0.066 0.000 1.152 417 G CA -0.033 45.032 45.100 -0.058 0.000 0.789 417 G HN 0.216 nan 8.290 nan 0.000 0.531 418 L N 0.559 121.740 121.223 -0.070 0.000 2.567 418 L HA 0.208 4.548 4.340 -0.001 0.000 0.225 418 L C 0.705 177.522 176.870 -0.089 0.000 1.119 418 L CA -0.029 54.770 54.840 -0.067 0.000 0.871 418 L CB 0.079 42.104 42.059 -0.057 0.000 1.036 418 L HN 0.169 nan 8.230 nan 0.000 0.459 419 V N -2.845 116.992 119.914 -0.129 0.000 2.628 419 V HA 0.722 4.841 4.120 -0.001 0.000 0.306 419 V C 0.155 176.079 176.094 -0.283 0.000 1.045 419 V CA -0.506 61.687 62.300 -0.180 0.000 0.905 419 V CB 1.799 33.513 31.823 -0.182 0.000 0.997 419 V HN 0.176 nan 8.190 nan 0.000 0.436 420 S N 3.891 119.419 115.700 -0.287 0.000 2.694 420 S HA 0.806 5.276 4.470 -0.001 0.000 0.286 420 S C -1.021 173.263 174.600 -0.525 0.000 1.080 420 S CA -0.713 57.255 58.200 -0.386 0.000 0.953 420 S CB 1.067 64.179 63.200 -0.147 0.000 1.313 420 S HN 0.834 nan 8.310 nan 0.000 0.555 421 Y N 0.328 120.584 120.300 -0.074 0.000 2.442 421 Y HA 0.590 5.139 4.550 -0.001 0.000 0.344 421 Y C -0.000 175.786 175.900 -0.190 0.000 0.976 421 Y CA -0.738 57.257 58.100 -0.176 0.000 1.040 421 Y CB 1.906 40.195 38.460 -0.285 0.000 1.228 421 Y HN 0.720 nan 8.280 nan 0.000 0.451 422 Q N 1.909 121.690 119.800 -0.031 0.000 2.274 422 Q HA 0.443 4.782 4.340 -0.001 0.000 0.260 422 Q C -1.772 174.104 176.000 -0.206 0.000 0.974 422 Q CA -0.894 54.882 55.803 -0.045 0.000 0.876 422 Q CB 1.260 30.005 28.738 0.013 0.000 1.297 422 Q HN 0.725 nan 8.270 nan 0.000 0.446 423 Y N 1.835 122.189 120.300 0.090 0.000 2.326 423 Y HA 0.255 4.804 4.550 -0.001 0.000 0.337 423 Y C -0.184 175.767 175.900 0.084 0.000 1.023 423 Y CA -0.358 57.787 58.100 0.075 0.000 1.143 423 Y CB 1.385 39.871 38.460 0.044 0.000 1.183 423 Y HN 0.406 nan 8.280 nan 0.000 0.485 424 Q N 4.218 124.161 119.800 0.238 0.000 2.331 424 Q HA 0.550 4.889 4.340 -0.001 0.000 0.267 424 Q C -1.068 175.073 176.000 0.237 0.000 1.006 424 Q CA -0.659 55.272 55.803 0.213 0.000 0.818 424 Q CB 2.470 31.324 28.738 0.193 0.000 1.276 424 Q HN 0.576 nan 8.270 nan 0.000 0.450 425 I N 3.071 123.739 120.570 0.163 0.000 2.328 425 I HA 0.361 4.531 4.170 -0.001 0.000 0.287 425 I C -0.215 175.977 176.117 0.125 0.000 1.012 425 I CA -0.476 60.898 61.300 0.123 0.000 1.195 425 I CB 0.916 38.959 38.000 0.071 0.000 1.350 425 I HN 0.463 nan 8.210 nan 0.000 0.464 426 R N 4.707 125.304 120.500 0.163 0.000 2.246 426 R HA 0.595 4.934 4.340 -0.001 0.000 0.332 426 R C 0.248 176.605 176.300 0.096 0.000 0.974 426 R CA -0.370 55.818 56.100 0.147 0.000 0.837 426 R CB 1.962 32.402 30.300 0.233 0.000 1.145 426 R HN 0.782 nan 8.270 nan 0.000 0.467 427 G N 0.193 109.031 108.800 0.064 0.000 3.108 427 G HA2 0.171 4.130 3.960 -0.001 0.000 0.268 427 G HA3 0.171 4.130 3.960 -0.001 0.000 0.268 427 G C -0.686 174.235 174.900 0.035 0.000 1.361 427 G CA -0.270 44.855 45.100 0.042 0.000 1.047 427 G HN 0.432 nan 8.290 nan 0.000 0.540 428 D N -1.664 118.751 120.400 0.025 0.000 2.720 428 D HA 0.401 5.040 4.640 -0.001 0.000 0.285 428 D C 1.105 177.415 176.300 0.016 0.000 1.359 428 D CA 0.642 54.655 54.000 0.021 0.000 0.818 428 D CB -0.074 40.737 40.800 0.019 0.000 1.108 428 D HN 0.968 nan 8.370 nan 0.000 0.474 429 G N 0.731 109.541 108.800 0.016 0.000 2.183 429 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.168 429 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.168 429 G C 0.156 175.063 174.900 0.010 0.000 1.008 429 G CA -0.625 44.482 45.100 0.012 0.000 0.677 429 G HN 0.273 nan 8.290 nan 0.000 0.498 430 Q N 0.514 120.320 119.800 0.011 0.000 2.337 430 Q HA 0.517 4.856 4.340 -0.001 0.000 0.270 430 Q C 0.691 176.695 176.000 0.006 0.000 1.002 430 Q CA 0.448 56.255 55.803 0.007 0.000 0.888 430 Q CB 1.876 30.618 28.738 0.006 0.000 1.222 430 Q HN 1.055 nan 8.270 nan 0.000 0.400 431 V N -1.353 118.563 119.914 0.004 0.000 3.046 431 V HA 0.772 4.892 4.120 -0.001 0.000 0.316 431 V C 0.680 176.774 176.094 -0.000 0.000 1.104 431 V CA -0.407 61.894 62.300 0.003 0.000 1.006 431 V CB 1.520 33.345 31.823 0.003 0.000 1.058 431 V HN 0.793 nan 8.190 nan 0.000 0.440 432 A N 0.845 123.665 122.820 -0.001 0.000 2.131 432 A HA -0.021 4.299 4.320 -0.001 0.000 0.220 432 A C 1.438 179.019 177.584 -0.004 0.000 1.158 432 A CA 1.444 53.478 52.037 -0.004 0.000 0.665 432 A CB -0.962 18.035 19.000 -0.005 0.000 0.795 432 A HN 1.048 nan 8.150 nan 0.000 0.460 433 S N 1.706 117.405 115.700 -0.003 0.000 2.962 433 S HA 0.169 4.639 4.470 -0.001 0.000 0.320 433 S C -0.396 174.202 174.600 -0.003 0.000 1.186 433 S CA 0.016 58.215 58.200 -0.003 0.000 1.180 433 S CB -0.235 62.964 63.200 -0.002 0.000 1.491 433 S HN 0.459 nan 8.310 nan 0.000 0.556 434 D N 1.722 122.120 120.400 -0.005 0.000 2.575 434 D HA 0.485 5.125 4.640 -0.001 0.000 0.250 434 D C 0.072 176.369 176.300 -0.006 0.000 1.279 434 D CA 0.316 54.313 54.000 -0.006 0.000 0.925 434 D CB 1.213 42.008 40.800 -0.007 0.000 1.261 434 D HN 0.556 nan 8.370 nan 0.000 0.567 435 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 435 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 435 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 435 Y CB 0.000 nan 38.460 nan 0.000 1.050 435 Y HN 0.000 nan 8.280 nan 0.000 0.758