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 3h8g_1_F DATA FIRST_RESID 1 DATA SEQUENCE MELVVKSVAA ASVKTATLVI PVGENRKLGA VAKAVDLASE GAISAVLKRG DATA SEQUENCE DLAGKPGQTL LLQNLQGLKA ERVLLVGSGK DEALGDRTWR KLVASVAGVL DATA SEQUENCE KGLNGADAVL ALDDVAVNNR DAHYGKYRLL AETLLDGEYV FDRFKSQKVE DATA SEQUENCE PRALKKVTLL ADKAGQAEVE RAVKHASAIA TGMAFTRDLG NLPPNLCHPS DATA SEQUENCE FLAEQAKELG KAHKALKVEV LDEKKIKDLG MGAFYAVGQG SDQPPRLIVL DATA SEQUENCE NYQGGKKADK PFVLVGKGIT FDTGGISLKP GAGMDEMKYD MCGAASVFGT DATA SEQUENCE LRAVLELQLP VNLVCLLACA ENMPSGGATR PGDIVTTMSG QTVEILNTDA DATA SEQUENCE EGRLVLCDTL TYAERFKPQA VIDIATLTGA CIVALGSHTT GLMGNNDDLV DATA SEQUENCE GQLLDAGKRA DDRAWQLPLF DEYQEQLDSP FADMGNIGGP KAGTITAGCF DATA SEQUENCE LSRFAKAYNW AHMDIAGTAW ISGGKDKGAT GRPVPLLTQY LLDRAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 3.283 123.488 120.200 0.009 0.000 2.313 2 E HA 0.487 4.826 4.350 -0.018 0.000 0.276 2 E C -1.902 174.703 176.600 0.008 0.000 1.031 2 E CA -0.519 55.886 56.400 0.008 0.000 0.857 2 E CB 1.243 30.946 29.700 0.005 0.000 1.040 2 E HN 0.541 nan 8.360 nan 0.000 0.408 3 L N 6.524 127.752 121.223 0.009 0.000 2.404 3 L HA 0.365 4.694 4.340 -0.018 0.000 0.272 3 L C -1.146 175.723 176.870 -0.001 0.000 0.980 3 L CA -0.733 54.111 54.840 0.008 0.000 0.836 3 L CB 1.407 43.475 42.059 0.016 0.000 1.238 3 L HN 0.406 nan 8.230 nan 0.000 0.408 4 V N 2.828 122.737 119.914 -0.008 0.000 3.074 4 V HA 0.887 4.996 4.120 -0.018 0.000 0.314 4 V C -1.020 175.053 176.094 -0.035 0.000 1.117 4 V CA -0.784 61.505 62.300 -0.019 0.000 1.014 4 V CB 2.157 33.972 31.823 -0.014 0.000 1.057 4 V HN 0.359 nan 8.190 nan 0.000 0.438 5 V N 2.042 121.929 119.914 -0.046 0.000 2.588 5 V HA 0.650 4.758 4.120 -0.018 0.000 0.304 5 V C -0.131 175.931 176.094 -0.054 0.000 1.042 5 V CA -0.563 61.694 62.300 -0.071 0.000 0.877 5 V CB 1.526 33.289 31.823 -0.100 0.000 0.996 5 V HN 1.057 nan 8.190 nan 0.000 0.425 6 K N 1.611 121.981 120.400 -0.050 0.000 2.433 6 K HA 0.634 4.943 4.320 -0.018 0.000 0.252 6 K C 0.215 176.793 176.600 -0.036 0.000 1.015 6 K CA -0.446 55.820 56.287 -0.036 0.000 0.860 6 K CB 2.219 34.706 32.500 -0.021 0.000 1.359 6 K HN 0.673 nan 8.250 nan 0.000 0.452 7 S N -1.334 114.350 115.700 -0.027 0.000 2.819 7 S HA 0.087 4.546 4.470 -0.018 0.000 0.249 7 S C 0.539 175.134 174.600 -0.008 0.000 1.030 7 S CA -0.571 57.616 58.200 -0.021 0.000 1.052 7 S CB -0.400 62.781 63.200 -0.030 0.000 1.017 7 S HN 0.385 nan 8.310 nan 0.000 0.576 8 V N 0.122 120.032 119.914 -0.006 0.000 3.319 8 V HA 0.810 4.919 4.120 -0.018 0.000 0.303 8 V C 0.672 176.770 176.094 0.007 0.000 1.094 8 V CA -0.600 61.700 62.300 -0.000 0.000 1.106 8 V CB -0.103 31.720 31.823 -0.001 0.000 1.099 8 V HN 0.518 nan 8.190 nan 0.000 0.476 9 A N 1.883 124.708 122.820 0.008 0.000 2.401 9 A HA 0.678 4.987 4.320 -0.018 0.000 0.259 9 A C 1.523 179.116 177.584 0.015 0.000 1.103 9 A CA 0.108 52.153 52.037 0.013 0.000 0.789 9 A CB 0.393 19.400 19.000 0.011 0.000 1.035 9 A HN 1.945 nan 8.150 nan 0.000 0.491 10 A N 2.587 125.419 122.820 0.020 0.000 1.917 10 A HA 0.046 4.355 4.320 -0.018 0.000 0.219 10 A C 2.285 179.880 177.584 0.018 0.000 1.182 10 A CA 2.411 54.461 52.037 0.022 0.000 0.633 10 A CB -0.927 18.091 19.000 0.030 0.000 0.819 10 A HN 1.754 nan 8.150 nan 0.000 0.448 11 A N -0.099 122.731 122.820 0.016 0.000 2.121 11 A HA 0.012 4.321 4.320 -0.018 0.000 0.218 11 A C 2.302 179.892 177.584 0.010 0.000 1.154 11 A CA 1.945 53.990 52.037 0.013 0.000 0.679 11 A CB -0.674 18.333 19.000 0.012 0.000 0.795 11 A HN 1.043 nan 8.150 nan 0.000 0.458 12 S N -1.074 114.632 115.700 0.010 0.000 2.558 12 S HA 0.200 4.659 4.470 -0.018 0.000 0.217 12 S C 0.303 174.907 174.600 0.006 0.000 0.975 12 S CA 0.180 58.385 58.200 0.007 0.000 0.912 12 S CB -0.347 62.857 63.200 0.006 0.000 0.776 12 S HN 0.105 nan 8.310 nan 0.000 0.526 13 V N 2.616 122.535 119.914 0.008 0.000 2.406 13 V HA 0.352 4.461 4.120 -0.018 0.000 0.272 13 V C 0.219 176.317 176.094 0.007 0.000 1.043 13 V CA -0.880 61.425 62.300 0.007 0.000 0.915 13 V CB 1.086 32.913 31.823 0.008 0.000 0.988 13 V HN 0.339 nan 8.190 nan 0.000 0.466 14 K N 3.115 123.518 120.400 0.005 0.000 2.383 14 K HA 0.405 4.714 4.320 -0.018 0.000 0.286 14 K C -0.152 176.451 176.600 0.005 0.000 1.051 14 K CA 0.285 56.575 56.287 0.004 0.000 0.974 14 K CB 0.473 32.975 32.500 0.003 0.000 0.968 14 K HN 0.880 nan 8.250 nan 0.000 0.475 15 T N 1.761 116.318 114.554 0.006 0.000 2.830 15 T HA 0.403 4.742 4.350 -0.018 0.000 0.322 15 T C 0.420 175.124 174.700 0.006 0.000 1.501 15 T CA -0.029 62.075 62.100 0.006 0.000 1.036 15 T CB 1.349 70.222 68.868 0.008 0.000 1.379 15 T HN 0.519 nan 8.240 nan 0.000 0.493 16 A N 1.827 124.650 122.820 0.005 0.000 1.930 16 A HA 0.294 4.603 4.320 -0.018 0.000 0.217 16 A C 0.909 178.496 177.584 0.006 0.000 1.175 16 A CA 1.401 53.441 52.037 0.005 0.000 0.627 16 A CB -0.318 18.684 19.000 0.003 0.000 0.815 16 A HN 0.806 nan 8.150 nan 0.000 0.443 17 T N -0.485 114.074 114.554 0.008 0.000 3.109 17 T HA 0.472 4.811 4.350 -0.018 0.000 0.311 17 T C -1.258 173.450 174.700 0.013 0.000 1.011 17 T CA -0.420 61.686 62.100 0.010 0.000 1.026 17 T CB 1.530 70.403 68.868 0.008 0.000 1.047 17 T HN 0.260 nan 8.240 nan 0.000 0.448 18 L N 4.631 125.864 121.223 0.015 0.000 2.295 18 L HA 0.781 5.110 4.340 -0.018 0.000 0.285 18 L C -0.957 175.927 176.870 0.024 0.000 1.035 18 L CA -0.374 54.479 54.840 0.021 0.000 0.806 18 L CB 1.073 43.145 42.059 0.020 0.000 1.214 18 L HN 0.476 nan 8.230 nan 0.000 0.426 19 V N 6.777 126.711 119.914 0.032 0.000 2.417 19 V HA 0.530 4.639 4.120 -0.018 0.000 0.291 19 V C 0.067 176.190 176.094 0.050 0.000 1.024 19 V CA -0.451 61.871 62.300 0.036 0.000 0.861 19 V CB 1.186 33.031 31.823 0.035 0.000 0.985 19 V HN 0.761 nan 8.190 nan 0.000 0.436 20 I N 3.354 123.952 120.570 0.046 0.000 2.828 20 I HA 0.815 4.974 4.170 -0.018 0.000 0.302 20 I C -2.856 173.293 176.117 0.053 0.000 1.101 20 I CA -2.600 58.731 61.300 0.053 0.000 1.031 20 I CB 2.878 40.903 38.000 0.042 0.000 1.231 20 I HN 0.359 nan 8.210 nan 0.000 0.427 21 P HA 0.436 nan 4.420 nan 0.000 0.287 21 P C -1.062 176.263 177.300 0.041 0.000 1.270 21 P CA -0.571 62.565 63.100 0.060 0.000 0.844 21 P CB 2.260 34.007 31.700 0.078 0.000 1.068 22 V N 1.385 121.320 119.914 0.035 0.000 2.623 22 V HA 0.563 4.672 4.120 -0.018 0.000 0.304 22 V C 0.788 176.895 176.094 0.022 0.000 1.054 22 V CA -0.540 61.775 62.300 0.025 0.000 0.882 22 V CB 1.744 33.579 31.823 0.021 0.000 1.002 22 V HN 0.820 nan 8.190 nan 0.000 0.424 23 G N 2.609 111.419 108.800 0.016 0.000 2.588 23 G HA2 0.475 4.424 3.960 -0.018 0.000 0.281 23 G HA3 0.475 4.424 3.960 -0.018 0.000 0.281 23 G C -0.140 174.766 174.900 0.010 0.000 1.236 23 G CA -0.442 44.666 45.100 0.013 0.000 0.969 23 G HN 0.720 nan 8.290 nan 0.000 0.504 24 E N 0.181 120.386 120.200 0.007 0.000 2.442 24 E HA -0.052 4.287 4.350 -0.018 0.000 0.260 24 E C 0.112 176.715 176.600 0.004 0.000 1.148 24 E CA 0.195 56.598 56.400 0.005 0.000 0.976 24 E CB 0.233 29.935 29.700 0.003 0.000 0.967 24 E HN 0.484 nan 8.360 nan 0.000 0.454 25 N N 1.489 120.191 118.700 0.003 0.000 2.708 25 N HA -0.291 4.438 4.740 -0.018 0.000 0.249 25 N C -0.309 175.203 175.510 0.004 0.000 1.097 25 N CA 1.435 54.487 53.050 0.003 0.000 0.710 25 N CB -1.383 37.105 38.487 0.002 0.000 1.032 25 N HN 0.782 nan 8.380 nan 0.000 0.551 26 R N -2.055 118.449 120.500 0.006 0.000 3.610 26 R HA -0.275 4.054 4.340 -0.018 0.000 0.274 26 R C -0.294 176.011 176.300 0.007 0.000 1.123 26 R CA 1.753 57.858 56.100 0.007 0.000 0.747 26 R CB -1.932 28.372 30.300 0.007 0.000 1.149 26 R HN 0.506 nan 8.270 nan 0.000 0.471 27 K N 1.579 121.983 120.400 0.006 0.000 2.383 27 K HA 0.242 4.551 4.320 -0.018 0.000 0.286 27 K C -0.296 176.309 176.600 0.008 0.000 1.051 27 K CA -0.307 55.983 56.287 0.006 0.000 0.974 27 K CB 0.495 32.997 32.500 0.003 0.000 0.968 27 K HN 0.286 nan 8.250 nan 0.000 0.475 28 L N 4.164 125.392 121.223 0.008 0.000 2.282 28 L HA 0.374 4.703 4.340 -0.018 0.000 0.288 28 L C 0.955 177.830 176.870 0.009 0.000 1.033 28 L CA -0.958 53.889 54.840 0.011 0.000 0.807 28 L CB 1.590 43.656 42.059 0.012 0.000 1.209 28 L HN 0.784 nan 8.230 nan 0.000 0.423 29 G N 1.242 110.048 108.800 0.011 0.000 2.651 29 G HA2 0.322 4.271 3.960 -0.018 0.000 0.260 29 G HA3 0.322 4.271 3.960 -0.018 0.000 0.260 29 G C 1.000 175.908 174.900 0.013 0.000 1.216 29 G CA 0.184 45.290 45.100 0.009 0.000 0.913 29 G HN 0.822 nan 8.290 nan 0.000 0.535 30 A N -0.600 122.227 122.820 0.012 0.000 1.917 30 A HA -0.070 4.239 4.320 -0.018 0.000 0.219 30 A C 2.569 180.164 177.584 0.019 0.000 1.182 30 A CA 2.153 54.198 52.037 0.014 0.000 0.633 30 A CB -0.696 18.312 19.000 0.014 0.000 0.819 30 A HN 0.551 nan 8.150 nan 0.000 0.448 31 V N -0.330 119.599 119.914 0.025 0.000 2.261 31 V HA -0.250 3.859 4.120 -0.018 0.000 0.246 31 V C 3.063 179.174 176.094 0.028 0.000 1.047 31 V CA 2.061 64.379 62.300 0.031 0.000 1.015 31 V CB -1.242 30.607 31.823 0.043 0.000 0.642 31 V HN 0.631 nan 8.190 nan 0.000 0.446 32 A N -0.654 122.183 122.820 0.028 0.000 1.933 32 A HA -0.216 4.093 4.320 -0.018 0.000 0.218 32 A C 2.288 179.884 177.584 0.019 0.000 1.175 32 A CA 1.798 53.850 52.037 0.025 0.000 0.628 32 A CB -0.423 18.592 19.000 0.025 0.000 0.814 32 A HN 0.534 nan 8.150 nan 0.000 0.444 33 K N -0.381 120.029 120.400 0.017 0.000 2.097 33 K HA -0.068 4.241 4.320 -0.018 0.000 0.206 33 K C 2.262 178.870 176.600 0.013 0.000 1.049 33 K CA 1.085 57.380 56.287 0.013 0.000 0.933 33 K CB -0.279 32.228 32.500 0.011 0.000 0.717 33 K HN 0.452 nan 8.250 nan 0.000 0.442 34 A N 0.864 123.693 122.820 0.015 0.000 1.930 34 A HA -0.090 4.219 4.320 -0.018 0.000 0.217 34 A C 2.298 179.890 177.584 0.014 0.000 1.175 34 A CA 1.144 53.189 52.037 0.014 0.000 0.627 34 A CB -0.417 18.592 19.000 0.016 0.000 0.815 34 A HN 0.061 nan 8.150 nan 0.000 0.443 35 V N 0.441 120.364 119.914 0.017 0.000 2.358 35 V HA -0.221 3.888 4.120 -0.018 0.000 0.246 35 V C 2.348 178.450 176.094 0.014 0.000 1.047 35 V CA 2.318 64.628 62.300 0.016 0.000 1.035 35 V CB -0.738 31.097 31.823 0.020 0.000 0.658 35 V HN 0.666 nan 8.190 nan 0.000 0.452 36 D N 0.078 120.486 120.400 0.013 0.000 2.104 36 D HA -0.198 4.431 4.640 -0.018 0.000 0.194 36 D C 1.972 178.278 176.300 0.010 0.000 0.994 36 D CA 1.385 55.391 54.000 0.011 0.000 0.830 36 D CB -0.182 40.624 40.800 0.011 0.000 0.959 36 D HN 0.275 nan 8.370 nan 0.000 0.452 37 L N 0.468 121.697 121.223 0.010 0.000 2.042 37 L HA -0.028 4.300 4.340 -0.018 0.000 0.210 37 L C 2.189 179.063 176.870 0.008 0.000 1.076 37 L CA 2.188 57.033 54.840 0.008 0.000 0.749 37 L CB -0.992 41.072 42.059 0.008 0.000 0.893 37 L HN 0.087 nan 8.230 nan 0.000 0.432 38 A N -1.194 121.631 122.820 0.009 0.000 2.019 38 A HA -0.176 4.133 4.320 -0.018 0.000 0.219 38 A C 2.309 179.898 177.584 0.008 0.000 1.164 38 A CA 1.624 53.666 52.037 0.008 0.000 0.644 38 A CB -0.949 18.057 19.000 0.009 0.000 0.805 38 A HN 0.644 nan 8.150 nan 0.000 0.449 39 S N -0.512 115.193 115.700 0.008 0.000 2.631 39 S HA 0.100 4.558 4.470 -0.018 0.000 0.217 39 S C 0.249 174.853 174.600 0.006 0.000 0.958 39 S CA 0.583 58.787 58.200 0.007 0.000 0.920 39 S CB -0.557 62.648 63.200 0.008 0.000 0.776 39 S HN 0.580 nan 8.310 nan 0.000 0.517 40 E N 0.108 120.311 120.200 0.006 0.000 2.476 40 E HA -0.222 4.117 4.350 -0.018 0.000 0.251 40 E C 0.810 177.414 176.600 0.005 0.000 1.130 40 E CA 0.352 56.755 56.400 0.005 0.000 0.736 40 E CB -2.333 27.370 29.700 0.005 0.000 1.298 40 E HN 1.141 nan 8.360 nan 0.000 0.400 41 G N -1.166 107.638 108.800 0.006 0.000 2.143 41 G HA2 -0.339 3.610 3.960 -0.018 0.000 0.249 41 G HA3 -0.339 3.610 3.960 -0.018 0.000 0.249 41 G C 0.985 175.889 174.900 0.006 0.000 0.981 41 G CA 0.787 45.891 45.100 0.006 0.000 0.665 41 G HN 0.852 nan 8.290 nan 0.000 0.528 42 A N -0.181 122.642 122.820 0.006 0.000 1.930 42 A HA 0.262 4.571 4.320 -0.018 0.000 0.217 42 A C 2.343 179.931 177.584 0.007 0.000 1.175 42 A CA 1.820 53.861 52.037 0.006 0.000 0.627 42 A CB -0.264 18.740 19.000 0.006 0.000 0.815 42 A HN 0.761 nan 8.150 nan 0.000 0.443 43 I N 0.547 121.122 120.570 0.008 0.000 2.202 43 I HA -0.225 3.934 4.170 -0.018 0.000 0.242 43 I C 2.862 178.984 176.117 0.009 0.000 1.091 43 I CA 1.548 62.854 61.300 0.009 0.000 1.368 43 I CB -0.245 37.761 38.000 0.011 0.000 1.058 43 I HN 0.474 nan 8.210 nan 0.000 0.410 44 S N 1.282 116.987 115.700 0.008 0.000 2.402 44 S HA -0.088 4.371 4.470 -0.018 0.000 0.229 44 S C 2.227 176.830 174.600 0.006 0.000 1.021 44 S CA 0.742 58.947 58.200 0.007 0.000 0.974 44 S CB -0.584 62.620 63.200 0.007 0.000 0.800 44 S HN 0.394 nan 8.310 nan 0.000 0.484 45 A N 1.716 124.539 122.820 0.006 0.000 1.908 45 A HA 0.025 4.334 4.320 -0.018 0.000 0.218 45 A C 2.416 180.003 177.584 0.005 0.000 1.181 45 A CA 1.784 53.824 52.037 0.005 0.000 0.627 45 A CB -1.150 17.853 19.000 0.005 0.000 0.818 45 A HN 0.444 nan 8.150 nan 0.000 0.445 46 V N 0.001 119.919 119.914 0.006 0.000 2.358 46 V HA -0.227 3.882 4.120 -0.018 0.000 0.246 46 V C 2.538 178.635 176.094 0.006 0.000 1.047 46 V CA 1.822 64.125 62.300 0.006 0.000 1.035 46 V CB -0.753 31.074 31.823 0.006 0.000 0.658 46 V HN 0.563 nan 8.190 nan 0.000 0.452 47 L N -0.053 121.174 121.223 0.006 0.000 2.127 47 L HA -0.221 4.107 4.340 -0.018 0.000 0.211 47 L C 2.541 179.414 176.870 0.005 0.000 1.089 47 L CA 1.764 56.608 54.840 0.007 0.000 0.757 47 L CB -0.590 41.473 42.059 0.008 0.000 0.899 47 L HN 0.310 nan 8.230 nan 0.000 0.434 48 K N 0.354 120.757 120.400 0.005 0.000 2.280 48 K HA -0.146 4.163 4.320 -0.018 0.000 0.202 48 K C 2.102 178.704 176.600 0.004 0.000 1.047 48 K CA 0.933 57.223 56.287 0.004 0.000 0.942 48 K CB 0.086 32.589 32.500 0.004 0.000 0.739 48 K HN 0.264 nan 8.250 nan 0.000 0.457 49 R N -0.856 119.647 120.500 0.004 0.000 2.235 49 R HA -0.032 4.297 4.340 -0.018 0.000 0.213 49 R C 1.118 177.420 176.300 0.003 0.000 1.059 49 R CA 0.834 56.936 56.100 0.003 0.000 0.997 49 R CB 0.027 30.329 30.300 0.003 0.000 0.884 49 R HN 0.479 nan 8.270 nan 0.000 0.462 50 G N 1.275 110.077 108.800 0.004 0.000 2.141 50 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.242 50 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.242 50 G C 0.236 175.138 174.900 0.004 0.000 0.982 50 G CA 0.390 45.492 45.100 0.004 0.000 0.662 50 G HN 0.278 nan 8.290 nan 0.000 0.527 51 D N -0.752 119.650 120.400 0.004 0.000 2.269 51 D HA 0.079 4.708 4.640 -0.018 0.000 0.208 51 D C 1.195 177.498 176.300 0.004 0.000 0.963 51 D CA 0.666 54.669 54.000 0.004 0.000 0.864 51 D CB 0.256 41.058 40.800 0.004 0.000 0.936 51 D HN 0.488 nan 8.370 nan 0.000 0.505 52 L N 0.278 121.505 121.223 0.005 0.000 2.276 52 L HA 0.492 4.821 4.340 -0.018 0.000 0.286 52 L C 0.788 177.662 176.870 0.007 0.000 1.024 52 L CA -0.527 54.317 54.840 0.007 0.000 0.826 52 L CB 1.290 43.354 42.059 0.008 0.000 1.211 52 L HN -0.162 nan 8.230 nan 0.000 0.422 53 A N 3.660 126.483 122.820 0.006 0.000 2.119 53 A HA 0.392 4.701 4.320 -0.018 0.000 0.216 53 A C 1.572 179.160 177.584 0.007 0.000 1.152 53 A CA 0.692 52.732 52.037 0.005 0.000 0.708 53 A CB -0.684 18.318 19.000 0.004 0.000 0.805 53 A HN 1.647 nan 8.150 nan 0.000 0.460 54 G N -0.668 108.137 108.800 0.009 0.000 2.141 54 G HA2 -0.252 3.697 3.960 -0.018 0.000 0.242 54 G HA3 -0.252 3.697 3.960 -0.018 0.000 0.242 54 G C 0.162 175.070 174.900 0.013 0.000 0.982 54 G CA 0.387 45.495 45.100 0.012 0.000 0.662 54 G HN 0.587 nan 8.290 nan 0.000 0.527 55 K N 0.764 121.170 120.400 0.011 0.000 2.319 55 K HA 0.340 4.649 4.320 -0.018 0.000 0.265 55 K C -2.391 174.218 176.600 0.016 0.000 1.000 55 K CA -1.515 54.779 56.287 0.011 0.000 0.943 55 K CB 0.476 32.980 32.500 0.006 0.000 0.950 55 K HN 0.022 nan 8.250 nan 0.000 0.485 56 P HA -0.075 nan 4.420 nan 0.000 0.264 56 P C 0.611 177.923 177.300 0.020 0.000 1.193 56 P CA 0.928 64.046 63.100 0.030 0.000 0.763 56 P CB 0.500 32.222 31.700 0.036 0.000 0.810 57 G N 1.927 110.739 108.800 0.021 0.000 2.253 57 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.251 57 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.251 57 G C 0.259 175.161 174.900 0.003 0.000 0.998 57 G CA -0.281 44.822 45.100 0.005 0.000 0.621 57 G HN 0.563 nan 8.290 nan 0.000 0.524 58 Q N 1.196 121.001 119.800 0.008 0.000 2.432 58 Q HA 0.474 4.803 4.340 -0.018 0.000 0.264 58 Q C 0.596 176.600 176.000 0.008 0.000 1.035 58 Q CA 1.164 56.971 55.803 0.006 0.000 0.908 58 Q CB 0.605 29.347 28.738 0.007 0.000 1.280 58 Q HN 0.630 nan 8.270 nan 0.000 0.455 59 T N -0.876 113.681 114.554 0.006 0.000 2.903 59 T HA 0.724 5.063 4.350 -0.018 0.000 0.299 59 T C -0.984 173.720 174.700 0.007 0.000 1.093 59 T CA -0.932 61.172 62.100 0.007 0.000 1.002 59 T CB 1.147 70.017 68.868 0.004 0.000 1.127 59 T HN 0.507 nan 8.240 nan 0.000 0.488 60 L N 2.189 123.417 121.223 0.008 0.000 2.476 60 L HA 0.709 5.038 4.340 -0.018 0.000 0.269 60 L C -1.849 175.026 176.870 0.008 0.000 0.965 60 L CA -1.201 53.644 54.840 0.007 0.000 0.845 60 L CB 1.823 43.887 42.059 0.008 0.000 1.259 60 L HN 0.774 nan 8.230 nan 0.000 0.403 61 L N 5.632 126.859 121.223 0.006 0.000 2.287 61 L HA 0.599 4.928 4.340 -0.018 0.000 0.287 61 L C -1.247 175.627 176.870 0.006 0.000 1.022 61 L CA -0.012 54.832 54.840 0.006 0.000 0.814 61 L CB 1.399 43.461 42.059 0.005 0.000 1.217 61 L HN 0.529 nan 8.230 nan 0.000 0.420 62 L N 4.516 125.743 121.223 0.007 0.000 2.331 62 L HA 0.538 4.867 4.340 -0.018 0.000 0.275 62 L C 0.049 176.923 176.870 0.006 0.000 1.022 62 L CA -0.876 53.967 54.840 0.007 0.000 0.812 62 L CB 1.609 43.673 42.059 0.008 0.000 1.257 62 L HN 0.588 nan 8.230 nan 0.000 0.435 63 Q N 0.725 120.529 119.800 0.005 0.000 2.162 63 Q HA 0.263 4.592 4.340 -0.018 0.000 0.197 63 Q C -0.613 175.390 176.000 0.005 0.000 1.013 63 Q CA -0.995 54.811 55.803 0.005 0.000 1.040 63 Q CB 0.272 29.012 28.738 0.004 0.000 1.114 63 Q HN 0.387 nan 8.270 nan 0.000 0.547 64 N N 0.863 119.566 118.700 0.004 0.000 2.223 64 N HA -0.041 4.688 4.740 -0.018 0.000 0.271 64 N C -0.771 174.742 175.510 0.005 0.000 1.315 64 N CA 0.681 53.734 53.050 0.004 0.000 0.835 64 N CB -0.104 38.385 38.487 0.004 0.000 1.066 64 N HN 0.268 nan 8.380 nan 0.000 0.486 65 L N 1.573 122.800 121.223 0.005 0.000 2.322 65 L HA 0.303 4.632 4.340 -0.018 0.000 0.281 65 L C 0.503 177.377 176.870 0.005 0.000 1.014 65 L CA -1.149 53.694 54.840 0.006 0.000 0.815 65 L CB 1.585 43.648 42.059 0.007 0.000 1.247 65 L HN 0.371 nan 8.230 nan 0.000 0.421 66 Q N 1.793 121.596 119.800 0.005 0.000 2.283 66 Q HA 0.276 4.604 4.340 -0.018 0.000 0.301 66 Q C 1.000 177.003 176.000 0.005 0.000 1.063 66 Q CA 1.629 57.435 55.803 0.004 0.000 0.952 66 Q CB 0.626 29.366 28.738 0.004 0.000 1.166 66 Q HN 0.816 nan 8.270 nan 0.000 0.381 67 G N 2.709 111.512 108.800 0.005 0.000 2.234 67 G HA2 -0.219 3.730 3.960 -0.018 0.000 0.235 67 G HA3 -0.219 3.730 3.960 -0.018 0.000 0.235 67 G C -0.218 174.686 174.900 0.006 0.000 0.997 67 G CA 0.106 45.209 45.100 0.005 0.000 0.623 67 G HN 0.528 nan 8.290 nan 0.000 0.514 68 L N -0.240 120.987 121.223 0.006 0.000 2.334 68 L HA 0.580 4.909 4.340 -0.018 0.000 0.270 68 L C 1.211 178.085 176.870 0.007 0.000 1.018 68 L CA -0.925 53.920 54.840 0.007 0.000 0.811 68 L CB 1.547 43.611 42.059 0.009 0.000 1.271 68 L HN -0.021 nan 8.230 nan 0.000 0.443 69 K N 0.753 121.157 120.400 0.007 0.000 2.358 69 K HA 0.287 4.596 4.320 -0.018 0.000 0.197 69 K C 0.195 176.799 176.600 0.006 0.000 1.025 69 K CA -0.164 56.126 56.287 0.006 0.000 1.104 69 K CB 0.892 33.395 32.500 0.005 0.000 0.855 69 K HN 0.631 nan 8.250 nan 0.000 0.531 70 A N 1.442 124.266 122.820 0.008 0.000 2.327 70 A HA 0.132 4.441 4.320 -0.018 0.000 0.283 70 A C 0.592 178.180 177.584 0.007 0.000 1.127 70 A CA -0.382 51.660 52.037 0.008 0.000 0.810 70 A CB 0.512 19.518 19.000 0.010 0.000 1.066 70 A HN 0.211 nan 8.150 nan 0.000 0.492 71 E N 0.715 120.919 120.200 0.006 0.000 2.208 71 E HA -0.049 4.290 4.350 -0.018 0.000 0.193 71 E C 0.116 176.719 176.600 0.005 0.000 0.988 71 E CA 0.838 57.241 56.400 0.005 0.000 0.828 71 E CB 0.148 29.851 29.700 0.004 0.000 0.763 71 E HN 0.629 nan 8.360 nan 0.000 0.478 72 R N -0.208 120.296 120.500 0.007 0.000 2.698 72 R HA 0.470 4.799 4.340 -0.018 0.000 0.275 72 R C -1.495 174.811 176.300 0.009 0.000 1.001 72 R CA -0.620 55.484 56.100 0.007 0.000 0.896 72 R CB 2.612 32.916 30.300 0.006 0.000 1.218 72 R HN -0.181 nan 8.270 nan 0.000 0.462 73 V N 3.004 122.924 119.914 0.010 0.000 2.444 73 V HA 0.334 4.443 4.120 -0.018 0.000 0.294 73 V C -0.967 175.135 176.094 0.013 0.000 1.022 73 V CA -0.807 61.501 62.300 0.013 0.000 0.850 73 V CB 1.702 33.533 31.823 0.013 0.000 0.992 73 V HN 0.477 nan 8.190 nan 0.000 0.426 74 L N 6.862 128.094 121.223 0.014 0.000 2.257 74 L HA 0.544 4.872 4.340 -0.018 0.000 0.290 74 L C -0.457 176.424 176.870 0.018 0.000 1.044 74 L CA 0.206 55.055 54.840 0.014 0.000 0.810 74 L CB 0.820 42.886 42.059 0.012 0.000 1.193 74 L HN 0.519 nan 8.230 nan 0.000 0.425 75 L N 6.150 127.383 121.223 0.017 0.000 2.290 75 L HA 0.494 4.823 4.340 -0.018 0.000 0.284 75 L C -0.280 176.602 176.870 0.020 0.000 1.078 75 L CA -0.577 54.275 54.840 0.020 0.000 0.815 75 L CB 1.449 43.518 42.059 0.017 0.000 1.162 75 L HN 0.427 nan 8.230 nan 0.000 0.435 76 V N 3.120 123.050 119.914 0.027 0.000 2.540 76 V HA 0.651 4.760 4.120 -0.018 0.000 0.302 76 V C 0.496 176.611 176.094 0.034 0.000 1.035 76 V CA -0.354 61.962 62.300 0.027 0.000 0.873 76 V CB 1.863 33.702 31.823 0.027 0.000 0.992 76 V HN 0.814 nan 8.190 nan 0.000 0.428 77 G N 3.861 112.678 108.800 0.028 0.000 2.380 77 G HA2 0.338 4.287 3.960 -0.018 0.000 0.242 77 G HA3 0.338 4.287 3.960 -0.018 0.000 0.242 77 G C 0.747 175.673 174.900 0.044 0.000 1.298 77 G CA 0.352 45.470 45.100 0.030 0.000 0.878 77 G HN 1.397 nan 8.290 nan 0.000 0.542 78 S N 1.051 116.778 115.700 0.044 0.000 2.603 78 S HA 0.516 4.975 4.470 -0.018 0.000 0.232 78 S C 1.303 175.924 174.600 0.036 0.000 1.016 78 S CA 0.614 58.848 58.200 0.056 0.000 0.976 78 S CB -0.035 63.198 63.200 0.055 0.000 0.921 78 S HN 2.268 nan 8.310 nan 0.000 0.516 79 G N 2.056 110.870 108.800 0.024 0.000 2.542 79 G HA2 -0.206 3.743 3.960 -0.018 0.000 0.235 79 G HA3 -0.206 3.743 3.960 -0.018 0.000 0.235 79 G C -0.607 174.296 174.900 0.006 0.000 1.286 79 G CA -0.411 44.697 45.100 0.014 0.000 0.904 79 G HN 0.541 nan 8.290 nan 0.000 0.577 80 K N 0.004 120.405 120.400 0.001 0.000 2.149 80 K HA 0.232 4.541 4.320 -0.018 0.000 0.245 80 K C 1.009 177.603 176.600 -0.009 0.000 1.024 80 K CA -0.124 56.161 56.287 -0.004 0.000 0.899 80 K CB 0.256 32.752 32.500 -0.006 0.000 1.038 80 K HN 0.446 nan 8.250 nan 0.000 0.496 81 D N 1.369 121.762 120.400 -0.012 0.000 2.271 81 D HA -0.137 4.492 4.640 -0.018 0.000 0.207 81 D C 0.243 176.527 176.300 -0.026 0.000 0.983 81 D CA 1.052 55.042 54.000 -0.018 0.000 0.878 81 D CB 0.089 40.879 40.800 -0.016 0.000 0.920 81 D HN 0.448 nan 8.370 nan 0.000 0.479 82 E N -0.149 120.036 120.200 -0.025 0.000 2.436 82 E HA 0.220 4.559 4.350 -0.018 0.000 0.262 82 E C -0.192 176.380 176.600 -0.045 0.000 1.063 82 E CA -0.447 55.934 56.400 -0.031 0.000 0.944 82 E CB 0.689 30.374 29.700 -0.025 0.000 0.950 82 E HN 0.054 nan 8.360 nan 0.000 0.444 83 A N 3.680 126.464 122.820 -0.060 0.000 2.483 83 A HA 0.188 4.497 4.320 -0.018 0.000 0.238 83 A C -0.198 177.342 177.584 -0.074 0.000 1.070 83 A CA -0.140 51.844 52.037 -0.089 0.000 0.770 83 A CB 0.189 19.128 19.000 -0.102 0.000 1.008 83 A HN 0.586 nan 8.150 nan 0.000 0.497 84 L N 1.886 123.053 121.223 -0.094 0.000 2.375 84 L HA 0.448 4.777 4.340 -0.018 0.000 0.271 84 L C 1.313 178.161 176.870 -0.035 0.000 1.107 84 L CA -0.451 54.365 54.840 -0.039 0.000 0.806 84 L CB 0.877 42.941 42.059 0.010 0.000 1.146 84 L HN 0.890 nan 8.230 nan 0.000 0.447 85 G N 0.467 109.266 108.800 -0.002 0.000 2.634 85 G HA2 0.029 3.978 3.960 -0.018 0.000 0.255 85 G HA3 0.029 3.978 3.960 -0.018 0.000 0.255 85 G C 0.340 175.272 174.900 0.054 0.000 1.205 85 G CA -0.366 44.737 45.100 0.005 0.000 0.884 85 G HN 0.716 nan 8.290 nan 0.000 0.549 86 D N -0.387 120.045 120.400 0.053 0.000 2.123 86 D HA -0.097 4.532 4.640 -0.018 0.000 0.196 86 D C 2.464 178.831 176.300 0.112 0.000 0.992 86 D CA 0.838 54.903 54.000 0.110 0.000 0.833 86 D CB 0.038 40.880 40.800 0.069 0.000 0.954 86 D HN 0.307 nan 8.370 nan 0.000 0.455 87 R N 0.246 120.776 120.500 0.050 0.000 2.075 87 R HA -0.027 4.302 4.340 -0.018 0.000 0.232 87 R C 2.156 178.479 176.300 0.038 0.000 1.126 87 R CA 1.490 57.603 56.100 0.022 0.000 0.963 87 R CB -0.856 29.434 30.300 -0.016 0.000 0.858 87 R HN 0.072 nan 8.270 nan 0.000 0.435 88 T N -0.067 114.522 114.554 0.059 0.000 2.746 88 T HA -0.178 4.161 4.350 -0.018 0.000 0.267 88 T C 1.366 176.150 174.700 0.140 0.000 1.039 88 T CA 1.310 63.453 62.100 0.072 0.000 1.142 88 T CB -0.439 68.466 68.868 0.062 0.000 0.866 88 T HN 0.492 nan 8.240 nan 0.000 0.444 89 W N 2.377 123.646 121.300 -0.051 0.000 2.335 89 W HA -0.194 4.454 4.660 -0.020 0.000 0.311 89 W C 2.196 178.682 176.519 -0.055 0.000 1.213 89 W CA 0.949 58.257 57.345 -0.062 0.000 1.274 89 W CB -0.159 29.252 29.460 -0.082 0.000 1.148 89 W HN 0.176 nan 8.180 nan 0.000 0.498 90 R N 0.339 120.778 120.500 -0.102 0.000 2.096 90 R HA -0.132 4.197 4.340 -0.018 0.000 0.235 90 R C 2.277 178.459 176.300 -0.197 0.000 1.127 90 R CA 1.532 57.474 56.100 -0.265 0.000 0.968 90 R CB -0.427 29.795 30.300 -0.130 0.000 0.861 90 R HN 0.183 nan 8.270 nan 0.000 0.440 91 K N 0.838 121.180 120.400 -0.096 0.000 2.097 91 K HA -0.113 4.196 4.320 -0.018 0.000 0.205 91 K C 2.140 178.687 176.600 -0.090 0.000 1.050 91 K CA 0.913 57.157 56.287 -0.073 0.000 0.938 91 K CB -0.160 32.321 32.500 -0.031 0.000 0.718 91 K HN 0.154 nan 8.250 nan 0.000 0.442 92 L N 0.868 122.036 121.223 -0.092 0.000 2.017 92 L HA -0.201 4.128 4.340 -0.018 0.000 0.208 92 L C 2.077 178.838 176.870 -0.182 0.000 1.073 92 L CA 1.191 55.979 54.840 -0.086 0.000 0.745 92 L CB -0.153 41.907 42.059 0.002 0.000 0.894 92 L HN -0.063 nan 8.230 nan 0.000 0.432 93 V N 0.338 120.037 119.914 -0.359 0.000 2.295 93 V HA -0.290 3.819 4.120 -0.018 0.000 0.246 93 V C 2.840 178.809 176.094 -0.209 0.000 1.049 93 V CA 1.724 63.797 62.300 -0.379 0.000 1.024 93 V CB -1.080 30.383 31.823 -0.599 0.000 0.648 93 V HN 0.617 nan 8.190 nan 0.000 0.447 94 A N -0.549 122.167 122.820 -0.173 0.000 1.972 94 A HA -0.203 4.106 4.320 -0.018 0.000 0.219 94 A C 2.473 180.015 177.584 -0.070 0.000 1.169 94 A CA 2.188 54.164 52.037 -0.101 0.000 0.635 94 A CB -0.607 18.345 19.000 -0.081 0.000 0.810 94 A HN 0.513 nan 8.150 nan 0.000 0.446 95 S N -0.500 115.158 115.700 -0.070 0.000 2.368 95 S HA -0.117 4.342 4.470 -0.018 0.000 0.224 95 S C 1.911 176.487 174.600 -0.039 0.000 1.029 95 S CA 1.350 59.524 58.200 -0.043 0.000 0.988 95 S CB -0.445 62.734 63.200 -0.035 0.000 0.838 95 S HN 0.359 nan 8.310 nan 0.000 0.462 96 V N 2.169 122.050 119.914 -0.053 0.000 2.255 96 V HA -0.238 3.871 4.120 -0.018 0.000 0.247 96 V C 2.683 178.756 176.094 -0.035 0.000 1.051 96 V CA 1.821 64.097 62.300 -0.041 0.000 1.018 96 V CB -1.254 30.538 31.823 -0.052 0.000 0.641 96 V HN 0.546 nan 8.190 nan 0.000 0.445 97 A N 0.438 123.229 122.820 -0.047 0.000 1.908 97 A HA -0.136 4.173 4.320 -0.018 0.000 0.218 97 A C 2.429 180.001 177.584 -0.019 0.000 1.181 97 A CA 2.061 54.079 52.037 -0.032 0.000 0.627 97 A CB -1.311 17.665 19.000 -0.039 0.000 0.818 97 A HN 0.554 nan 8.150 nan 0.000 0.445 98 G N -0.491 108.297 108.800 -0.020 0.000 2.446 98 G HA2 -0.177 3.772 3.960 -0.018 0.000 0.217 98 G HA3 -0.177 3.772 3.960 -0.018 0.000 0.217 98 G C 1.530 176.426 174.900 -0.007 0.000 1.168 98 G CA 1.393 46.486 45.100 -0.010 0.000 0.771 98 G HN 0.345 nan 8.290 nan 0.000 0.551 99 V N 1.026 120.934 119.914 -0.009 0.000 2.295 99 V HA -0.118 3.991 4.120 -0.018 0.000 0.246 99 V C 2.929 179.020 176.094 -0.004 0.000 1.049 99 V CA 1.544 63.841 62.300 -0.005 0.000 1.024 99 V CB -0.476 31.345 31.823 -0.004 0.000 0.648 99 V HN 0.354 nan 8.190 nan 0.000 0.447 100 L N 0.145 121.365 121.223 -0.005 0.000 2.131 100 L HA -0.213 4.116 4.340 -0.018 0.000 0.210 100 L C 2.569 179.438 176.870 -0.002 0.000 1.092 100 L CA 1.956 56.794 54.840 -0.003 0.000 0.759 100 L CB -0.721 41.335 42.059 -0.004 0.000 0.903 100 L HN 0.369 nan 8.230 nan 0.000 0.435 101 K N 0.732 121.130 120.400 -0.002 0.000 2.147 101 K HA -0.140 4.169 4.320 -0.018 0.000 0.205 101 K C 1.883 178.483 176.600 -0.000 0.000 1.049 101 K CA 1.475 57.762 56.287 -0.000 0.000 0.936 101 K CB -0.209 32.292 32.500 0.002 0.000 0.722 101 K HN 0.316 nan 8.250 nan 0.000 0.446 102 G N 1.018 109.818 108.800 -0.000 0.000 2.777 102 G HA2 0.102 4.051 3.960 -0.018 0.000 0.211 102 G HA3 0.102 4.051 3.960 -0.018 0.000 0.211 102 G C 0.558 175.458 174.900 -0.001 0.000 1.149 102 G CA -0.184 44.916 45.100 -0.000 0.000 0.785 102 G HN 0.092 nan 8.290 nan 0.000 0.536 103 L N -0.064 121.158 121.223 -0.001 0.000 2.439 103 L HA 0.310 4.639 4.340 -0.018 0.000 0.259 103 L C 0.697 177.566 176.870 -0.001 0.000 1.129 103 L CA -0.764 54.076 54.840 -0.000 0.000 0.803 103 L CB 1.011 43.070 42.059 0.000 0.000 1.161 103 L HN -0.069 nan 8.230 nan 0.000 0.462 104 N N 0.486 119.185 118.700 -0.001 0.000 2.455 104 N HA 0.127 4.856 4.740 -0.018 0.000 0.258 104 N C -0.137 175.373 175.510 -0.001 0.000 1.158 104 N CA -0.164 52.885 53.050 -0.002 0.000 0.893 104 N CB 0.206 38.691 38.487 -0.002 0.000 1.173 104 N HN 0.694 nan 8.380 nan 0.000 0.503 105 G N -1.140 107.659 108.800 -0.000 0.000 2.332 105 G HA2 0.510 4.459 3.960 -0.018 0.000 0.310 105 G HA3 0.510 4.459 3.960 -0.018 0.000 0.310 105 G C 0.733 175.633 174.900 0.000 0.000 1.123 105 G CA -0.365 44.736 45.100 0.000 0.000 0.873 105 G HN 0.284 nan 8.290 nan 0.000 0.460 106 A N 1.930 124.750 122.820 -0.000 0.000 2.119 106 A HA 0.257 4.566 4.320 -0.018 0.000 0.216 106 A C 1.003 178.587 177.584 0.001 0.000 1.152 106 A CA 1.481 53.518 52.037 -0.000 0.000 0.708 106 A CB -0.165 18.834 19.000 -0.001 0.000 0.805 106 A HN 0.736 nan 8.150 nan 0.000 0.460 107 D N -3.190 117.211 120.400 0.002 0.000 2.643 107 D HA 0.678 5.306 4.640 -0.018 0.000 0.283 107 D C -0.726 175.577 176.300 0.005 0.000 1.242 107 D CA 0.049 54.051 54.000 0.003 0.000 0.863 107 D CB 1.018 41.820 40.800 0.003 0.000 1.382 107 D HN 0.423 nan 8.370 nan 0.000 0.444 108 A N -0.539 122.285 122.820 0.007 0.000 2.606 108 A HA 0.651 4.960 4.320 -0.018 0.000 0.293 108 A C -1.685 175.907 177.584 0.015 0.000 1.082 108 A CA -0.719 51.325 52.037 0.011 0.000 0.685 108 A CB 1.843 20.849 19.000 0.010 0.000 1.284 108 A HN 0.490 nan 8.150 nan 0.000 0.408 109 V N 1.900 121.825 119.914 0.019 0.000 2.444 109 V HA 0.418 4.527 4.120 -0.018 0.000 0.294 109 V C -0.577 175.540 176.094 0.039 0.000 1.022 109 V CA -0.288 62.027 62.300 0.025 0.000 0.850 109 V CB 1.326 33.163 31.823 0.022 0.000 0.992 109 V HN 0.697 nan 8.190 nan 0.000 0.426 110 L N 4.390 125.646 121.223 0.055 0.000 2.257 110 L HA 0.701 5.029 4.340 -0.018 0.000 0.290 110 L C 0.519 177.453 176.870 0.108 0.000 1.044 110 L CA -0.407 54.484 54.840 0.085 0.000 0.810 110 L CB 1.457 43.584 42.059 0.112 0.000 1.193 110 L HN 0.726 nan 8.230 nan 0.000 0.425 111 A N 5.678 128.560 122.820 0.103 0.000 3.158 111 A HA 0.531 4.840 4.320 -0.018 0.000 0.319 111 A C 0.407 178.071 177.584 0.133 0.000 1.204 111 A CA -0.325 51.775 52.037 0.106 0.000 0.992 111 A CB -0.146 18.896 19.000 0.070 0.000 1.110 111 A HN 0.816 nan 8.150 nan 0.000 0.519 112 L N -0.093 121.252 121.223 0.203 0.000 2.872 112 L HA 0.150 4.479 4.340 -0.018 0.000 0.245 112 L C 1.332 178.319 176.870 0.195 0.000 1.211 112 L CA -0.033 54.940 54.840 0.222 0.000 1.013 112 L CB 0.212 42.477 42.059 0.343 0.000 1.326 112 L HN 0.579 nan 8.230 nan 0.000 0.525 113 D N 0.986 121.496 120.400 0.182 0.000 2.190 113 D HA -0.236 4.393 4.640 -0.018 0.000 0.200 113 D C 1.525 177.849 176.300 0.039 0.000 0.992 113 D CA 1.451 55.540 54.000 0.149 0.000 0.854 113 D CB 0.352 41.234 40.800 0.135 0.000 0.936 113 D HN 0.206 nan 8.370 nan 0.000 0.462 114 D N -0.584 119.832 120.400 0.027 0.000 2.312 114 D HA -0.030 4.599 4.640 -0.018 0.000 0.211 114 D C 0.054 176.314 176.300 -0.066 0.000 0.964 114 D CA 0.156 54.147 54.000 -0.014 0.000 0.877 114 D CB 0.191 40.994 40.800 0.005 0.000 0.924 114 D HN 0.090 nan 8.370 nan 0.000 0.515 115 V N 1.705 121.562 119.914 -0.095 0.000 2.439 115 V HA 0.272 4.381 4.120 -0.018 0.000 0.271 115 V C 0.640 176.529 176.094 -0.342 0.000 1.040 115 V CA -0.715 61.473 62.300 -0.186 0.000 1.002 115 V CB 0.576 32.297 31.823 -0.171 0.000 1.000 115 V HN 0.056 nan 8.190 nan 0.000 0.477 116 A N 5.714 128.375 122.820 -0.265 0.000 2.331 116 A HA 0.681 4.990 4.320 -0.018 0.000 0.283 116 A C -0.363 177.001 177.584 -0.367 0.000 1.142 116 A CA -0.357 51.507 52.037 -0.289 0.000 0.812 116 A CB 0.793 19.686 19.000 -0.178 0.000 1.074 116 A HN 0.659 nan 8.150 nan 0.000 0.497 117 V N 3.421 123.079 119.914 -0.426 0.000 2.409 117 V HA 0.177 4.286 4.120 -0.018 0.000 0.291 117 V C 0.219 176.173 176.094 -0.233 0.000 1.020 117 V CA -0.963 61.089 62.300 -0.414 0.000 0.848 117 V CB 1.459 32.874 31.823 -0.679 0.000 0.990 117 V HN 0.979 nan 8.190 nan 0.000 0.430 118 N N 4.224 122.834 118.700 -0.150 0.000 2.359 118 N HA -0.050 4.679 4.740 -0.018 0.000 0.261 118 N C 0.871 176.336 175.510 -0.074 0.000 1.267 118 N CA 1.109 54.103 53.050 -0.093 0.000 0.864 118 N CB -0.260 38.190 38.487 -0.061 0.000 1.063 118 N HN 0.774 nan 8.380 nan 0.000 0.474 119 N N 0.936 119.599 118.700 -0.060 0.000 2.753 119 N HA -0.240 4.489 4.740 -0.018 0.000 0.251 119 N C -1.332 174.157 175.510 -0.035 0.000 1.097 119 N CA 1.048 54.076 53.050 -0.037 0.000 0.786 119 N CB -0.556 37.922 38.487 -0.016 0.000 1.137 119 N HN 0.649 nan 8.380 nan 0.000 0.566 120 R N 0.715 121.174 120.500 -0.069 0.000 2.561 120 R HA 0.241 4.570 4.340 -0.018 0.000 0.297 120 R C -0.600 175.652 176.300 -0.080 0.000 0.969 120 R CA -0.699 55.365 56.100 -0.061 0.000 0.879 120 R CB 1.217 31.461 30.300 -0.094 0.000 1.178 120 R HN 0.309 nan 8.270 nan 0.000 0.445 121 D N 1.908 122.295 120.400 -0.020 0.000 2.382 121 D HA -0.014 4.615 4.640 -0.018 0.000 0.240 121 D C 0.596 176.838 176.300 -0.097 0.000 1.146 121 D CA -0.133 53.850 54.000 -0.028 0.000 0.897 121 D CB 1.283 42.117 40.800 0.056 0.000 1.197 121 D HN 0.540 nan 8.370 nan 0.000 0.432 122 A N 2.054 124.741 122.820 -0.221 0.000 2.178 122 A HA -0.170 4.139 4.320 -0.018 0.000 0.218 122 A C 1.392 178.761 177.584 -0.359 0.000 1.157 122 A CA 1.062 52.859 52.037 -0.401 0.000 0.689 122 A CB -0.463 18.191 19.000 -0.576 0.000 0.787 122 A HN 0.716 nan 8.150 nan 0.000 0.465 123 H N -4.300 114.887 119.070 0.195 0.000 2.381 123 H HA 0.111 4.655 4.556 -0.019 0.000 0.252 123 H C 1.697 177.228 175.328 0.338 0.000 0.920 123 H CA 1.125 57.348 56.048 0.292 0.000 1.100 123 H CB -0.445 29.418 29.762 0.169 0.000 1.435 123 H HN 0.519 nan 8.280 nan 0.000 0.454 124 Y N 1.616 122.066 120.300 0.250 0.000 2.190 124 Y HA 0.126 4.664 4.550 -0.020 0.000 0.290 124 Y C 2.622 178.619 175.900 0.162 0.000 1.115 124 Y CA 1.665 59.876 58.100 0.185 0.000 1.107 124 Y CB -0.508 38.026 38.460 0.124 0.000 1.033 124 Y HN 0.139 nan 8.280 nan 0.000 0.502 125 G N 0.361 109.250 108.800 0.148 0.000 2.402 125 G HA2 -0.293 3.656 3.960 -0.018 0.000 0.216 125 G HA3 -0.293 3.656 3.960 -0.018 0.000 0.216 125 G C 1.692 176.573 174.900 -0.032 0.000 1.162 125 G CA 0.992 46.105 45.100 0.022 0.000 0.777 125 G HN 0.405 nan 8.290 nan 0.000 0.539 126 K N -0.652 119.708 120.400 -0.068 0.000 2.063 126 K HA -0.132 4.177 4.320 -0.018 0.000 0.208 126 K C 2.097 178.665 176.600 -0.054 0.000 1.048 126 K CA 1.295 57.463 56.287 -0.198 0.000 0.928 126 K CB -0.325 31.888 32.500 -0.479 0.000 0.713 126 K HN 0.403 nan 8.250 nan 0.000 0.442 127 Y N 0.463 120.824 120.300 0.102 0.000 2.475 127 Y HA 0.092 4.630 4.550 -0.020 0.000 0.289 127 Y C 2.320 178.215 175.900 -0.008 0.000 1.121 127 Y CA 0.225 58.389 58.100 0.106 0.000 1.257 127 Y CB 0.137 38.647 38.460 0.083 0.000 1.026 127 Y HN -0.016 nan 8.280 nan 0.000 0.555 128 R N -0.079 120.395 120.500 -0.045 0.000 2.096 128 R HA -0.191 4.138 4.340 -0.018 0.000 0.240 128 R C 1.883 178.181 176.300 -0.004 0.000 1.139 128 R CA 1.348 57.380 56.100 -0.114 0.000 0.952 128 R CB -0.915 29.230 30.300 -0.258 0.000 0.854 128 R HN 0.326 nan 8.270 nan 0.000 0.436 129 L N 0.424 121.677 121.223 0.050 0.000 2.072 129 L HA -0.058 4.270 4.340 -0.018 0.000 0.205 129 L C 2.488 179.331 176.870 -0.043 0.000 1.079 129 L CA 1.046 55.914 54.840 0.047 0.000 0.752 129 L CB -0.814 41.341 42.059 0.160 0.000 0.906 129 L HN 0.135 nan 8.230 nan 0.000 0.436 130 L N -0.733 120.477 121.223 -0.022 0.000 2.017 130 L HA -0.201 4.128 4.340 -0.018 0.000 0.208 130 L C 2.505 179.339 176.870 -0.060 0.000 1.073 130 L CA 1.677 56.405 54.840 -0.186 0.000 0.745 130 L CB -0.323 41.678 42.059 -0.096 0.000 0.894 130 L HN 0.223 nan 8.230 nan 0.000 0.432 131 A N -0.627 122.221 122.820 0.046 0.000 1.898 131 A HA -0.260 4.049 4.320 -0.018 0.000 0.216 131 A C 2.240 179.831 177.584 0.011 0.000 1.181 131 A CA 1.703 53.767 52.037 0.044 0.000 0.620 131 A CB -0.660 18.382 19.000 0.069 0.000 0.819 131 A HN 0.640 nan 8.150 nan 0.000 0.442 132 E N -0.705 119.497 120.200 0.002 0.000 2.106 132 E HA -0.148 4.191 4.350 -0.018 0.000 0.192 132 E C 1.888 178.475 176.600 -0.022 0.000 0.984 132 E CA 1.552 57.951 56.400 -0.001 0.000 0.806 132 E CB -0.120 29.580 29.700 0.000 0.000 0.750 132 E HN 0.537 nan 8.360 nan 0.000 0.458 133 T N 1.440 115.960 114.554 -0.057 0.000 2.746 133 T HA -0.160 4.179 4.350 -0.018 0.000 0.267 133 T C 1.734 176.399 174.700 -0.058 0.000 1.039 133 T CA 1.099 63.152 62.100 -0.078 0.000 1.142 133 T CB -0.239 68.540 68.868 -0.149 0.000 0.866 133 T HN 0.115 nan 8.240 nan 0.000 0.444 134 L N 0.796 121.984 121.223 -0.059 0.000 2.017 134 L HA 0.062 4.391 4.340 -0.018 0.000 0.208 134 L C 2.109 178.979 176.870 -0.000 0.000 1.073 134 L CA 1.667 56.487 54.840 -0.034 0.000 0.745 134 L CB -0.650 41.392 42.059 -0.028 0.000 0.894 134 L HN 0.247 nan 8.230 nan 0.000 0.432 135 L N -0.998 120.232 121.223 0.012 0.000 2.095 135 L HA -0.125 4.204 4.340 -0.018 0.000 0.204 135 L C 2.239 179.143 176.870 0.056 0.000 1.080 135 L CA 1.323 56.184 54.840 0.035 0.000 0.759 135 L CB -0.670 41.412 42.059 0.039 0.000 0.914 135 L HN 0.282 nan 8.230 nan 0.000 0.439 136 D N 0.319 120.744 120.400 0.043 0.000 2.178 136 D HA -0.149 4.480 4.640 -0.018 0.000 0.201 136 D C 2.120 178.470 176.300 0.083 0.000 0.980 136 D CA 1.259 55.292 54.000 0.056 0.000 0.842 136 D CB 0.006 40.812 40.800 0.010 0.000 0.948 136 D HN 0.214 nan 8.370 nan 0.000 0.472 137 G N -0.289 108.541 108.800 0.051 0.000 2.509 137 G HA2 -0.177 3.772 3.960 -0.018 0.000 0.218 137 G HA3 -0.177 3.772 3.960 -0.018 0.000 0.218 137 G C 1.374 176.322 174.900 0.079 0.000 1.124 137 G CA 0.160 45.292 45.100 0.055 0.000 0.776 137 G HN 0.191 nan 8.290 nan 0.000 0.547 138 E N -0.351 119.899 120.200 0.084 0.000 2.418 138 E HA -0.034 4.305 4.350 -0.018 0.000 0.197 138 E C 0.210 176.871 176.600 0.102 0.000 1.026 138 E CA -0.378 56.067 56.400 0.074 0.000 0.862 138 E CB -0.201 29.533 29.700 0.057 0.000 0.799 138 E HN 0.548 nan 8.360 nan 0.000 0.518 139 Y N 1.145 121.469 120.300 0.041 0.000 2.717 139 Y HA -0.008 4.546 4.550 0.006 0.000 0.330 139 Y C -0.207 175.741 175.900 0.080 0.000 1.217 139 Y CA 0.197 58.336 58.100 0.065 0.000 1.506 139 Y CB 0.411 38.911 38.460 0.067 0.000 1.268 139 Y HN -0.346 nan 8.280 nan 0.000 0.561 140 V N 8.136 127.701 119.914 -0.583 0.000 2.709 140 V HA 0.289 4.398 4.120 -0.018 0.000 0.308 140 V C -1.260 174.526 176.094 -0.513 0.000 1.062 140 V CA -1.019 61.052 62.300 -0.382 0.000 0.901 140 V CB 1.726 33.441 31.823 -0.181 0.000 1.003 140 V HN 0.623 nan 8.190 nan 0.000 0.425 141 F N 5.089 124.822 119.950 -0.362 0.000 2.564 141 F HA 0.480 5.003 4.527 -0.007 0.000 0.361 141 F C 0.364 176.143 175.800 -0.036 0.000 1.161 141 F CA -0.899 57.004 58.000 -0.161 0.000 1.198 141 F CB 0.890 39.934 39.000 0.074 0.000 1.424 141 F HN 0.647 nan 8.300 nan 0.000 0.517 142 D N 2.113 122.345 120.400 -0.279 0.000 2.501 142 D HA 0.061 4.690 4.640 -0.018 0.000 0.224 142 D C 1.827 177.918 176.300 -0.348 0.000 1.202 142 D CA -0.199 53.672 54.000 -0.214 0.000 0.829 142 D CB -0.265 40.461 40.800 -0.122 0.000 1.023 142 D HN 0.524 nan 8.370 nan 0.000 0.499 143 R N 0.161 120.272 120.500 -0.648 0.000 2.133 143 R HA -0.153 4.176 4.340 -0.018 0.000 0.247 143 R C 0.478 176.310 176.300 -0.781 0.000 1.151 143 R CA 1.442 57.064 56.100 -0.797 0.000 0.971 143 R CB -0.375 29.200 30.300 -1.208 0.000 0.866 143 R HN 0.133 nan 8.270 nan 0.000 0.447 144 F N 0.627 120.414 119.950 -0.272 0.000 2.664 144 F HA 0.309 4.823 4.527 -0.022 0.000 0.303 144 F C 0.185 175.927 175.800 -0.097 0.000 1.092 144 F CA -0.154 57.758 58.000 -0.147 0.000 1.305 144 F CB 0.423 39.363 39.000 -0.100 0.000 1.054 144 F HN -0.284 nan 8.300 nan 0.000 0.565 145 K N 0.056 120.448 120.400 -0.014 0.000 2.172 145 K HA 0.307 4.616 4.320 -0.018 0.000 0.276 145 K C 0.994 177.574 176.600 -0.034 0.000 1.013 145 K CA -0.067 56.218 56.287 -0.003 0.000 0.913 145 K CB 1.740 34.231 32.500 -0.014 0.000 1.055 145 K HN -0.083 nan 8.250 nan 0.000 0.461 146 S N 1.431 117.122 115.700 -0.015 0.000 2.395 146 S HA -0.141 4.318 4.470 -0.018 0.000 0.225 146 S C 0.804 175.386 174.600 -0.029 0.000 1.027 146 S CA 0.813 58.998 58.200 -0.025 0.000 0.965 146 S CB 0.050 63.242 63.200 -0.012 0.000 0.812 146 S HN 0.532 nan 8.310 nan 0.000 0.482 147 Q N 2.495 122.282 119.800 -0.021 0.000 2.377 147 Q HA 0.164 4.493 4.340 -0.018 0.000 0.249 147 Q C -0.898 175.084 176.000 -0.030 0.000 1.005 147 Q CA -0.346 55.444 55.803 -0.022 0.000 0.912 147 Q CB 0.366 29.097 28.738 -0.011 0.000 1.223 147 Q HN -0.112 nan 8.270 nan 0.000 0.459 148 K N 2.093 122.467 120.400 -0.042 0.000 2.295 148 K HA 0.148 4.457 4.320 -0.018 0.000 0.270 148 K C -0.253 176.323 176.600 -0.040 0.000 1.011 148 K CA -0.372 55.882 56.287 -0.054 0.000 0.953 148 K CB 0.609 33.069 32.500 -0.066 0.000 0.956 148 K HN 0.635 nan 8.250 nan 0.000 0.477 149 V N -0.324 119.564 119.914 -0.043 0.000 2.540 149 V HA 0.024 4.133 4.120 -0.018 0.000 0.297 149 V C 0.220 176.294 176.094 -0.034 0.000 1.024 149 V CA -0.271 62.010 62.300 -0.032 0.000 1.105 149 V CB -0.258 31.547 31.823 -0.030 0.000 0.938 149 V HN 0.609 nan 8.190 nan 0.000 0.482 150 E N 6.136 126.322 120.200 -0.025 0.000 2.415 150 E HA 0.212 4.551 4.350 -0.018 0.000 0.263 150 E C -2.174 174.413 176.600 -0.023 0.000 0.995 150 E CA -1.107 55.280 56.400 -0.023 0.000 0.915 150 E CB 0.092 29.782 29.700 -0.016 0.000 0.951 150 E HN 0.719 nan 8.360 nan 0.000 0.449 151 P HA -0.022 nan 4.420 nan 0.000 0.265 151 P C -0.621 176.669 177.300 -0.017 0.000 1.193 151 P CA 0.411 63.496 63.100 -0.023 0.000 0.765 151 P CB 0.546 32.232 31.700 -0.024 0.000 0.823 152 R N 1.847 122.339 120.500 -0.014 0.000 2.500 152 R HA 0.449 4.778 4.340 -0.018 0.000 0.275 152 R C 1.356 177.652 176.300 -0.008 0.000 1.051 152 R CA -0.401 55.693 56.100 -0.009 0.000 1.088 152 R CB 0.770 31.066 30.300 -0.006 0.000 1.063 152 R HN 0.455 nan 8.270 nan 0.000 0.511 153 A N 2.884 125.700 122.820 -0.006 0.000 1.969 153 A HA -0.074 4.235 4.320 -0.018 0.000 0.218 153 A C 0.824 178.406 177.584 -0.003 0.000 1.169 153 A CA 0.614 52.648 52.037 -0.005 0.000 0.635 153 A CB -0.213 18.784 19.000 -0.004 0.000 0.810 153 A HN 0.490 nan 8.150 nan 0.000 0.445 154 L N 0.566 121.788 121.223 -0.002 0.000 2.456 154 L HA 0.137 4.466 4.340 -0.018 0.000 0.277 154 L C 0.833 177.703 176.870 0.000 0.000 1.124 154 L CA 0.556 55.395 54.840 -0.000 0.000 0.880 154 L CB 0.331 42.390 42.059 0.001 0.000 1.192 154 L HN 0.176 nan 8.230 nan 0.000 0.463 155 K N 3.900 124.300 120.400 0.000 0.000 2.391 155 K HA 0.181 4.490 4.320 -0.018 0.000 0.197 155 K C -0.042 176.559 176.600 0.002 0.000 1.087 155 K CA -0.044 56.243 56.287 0.001 0.000 1.012 155 K CB 0.882 33.381 32.500 -0.001 0.000 0.925 155 K HN 0.490 nan 8.250 nan 0.000 0.547 156 K N 1.211 121.613 120.400 0.003 0.000 2.525 156 K HA 0.313 4.622 4.320 -0.018 0.000 0.254 156 K C -1.730 174.873 176.600 0.005 0.000 0.934 156 K CA -0.474 55.815 56.287 0.004 0.000 0.802 156 K CB 2.377 34.878 32.500 0.002 0.000 1.295 156 K HN -0.244 nan 8.250 nan 0.000 0.433 157 V N 2.588 122.507 119.914 0.007 0.000 2.540 157 V HA 0.404 4.513 4.120 -0.018 0.000 0.302 157 V C -0.626 175.473 176.094 0.008 0.000 1.035 157 V CA -0.649 61.657 62.300 0.010 0.000 0.873 157 V CB 2.078 33.909 31.823 0.014 0.000 0.992 157 V HN 0.858 nan 8.190 nan 0.000 0.428 158 T N 6.354 120.913 114.554 0.009 0.000 2.771 158 T HA 0.617 4.955 4.350 -0.018 0.000 0.281 158 T C -0.331 174.374 174.700 0.008 0.000 0.982 158 T CA -0.291 61.810 62.100 0.002 0.000 0.978 158 T CB 0.753 69.622 68.868 0.001 0.000 0.930 158 T HN 0.352 nan 8.240 nan 0.000 0.447 159 L N 4.047 125.261 121.223 -0.014 0.000 2.275 159 L HA 0.524 4.853 4.340 -0.018 0.000 0.288 159 L C -0.267 176.571 176.870 -0.053 0.000 1.046 159 L CA -0.859 53.966 54.840 -0.025 0.000 0.805 159 L CB 0.858 42.844 42.059 -0.122 0.000 1.193 159 L HN 0.373 nan 8.230 nan 0.000 0.426 160 L N 3.469 124.689 121.223 -0.005 0.000 2.289 160 L HA 0.799 5.128 4.340 -0.018 0.000 0.285 160 L C 0.133 177.004 176.870 0.002 0.000 1.049 160 L CA -0.212 54.627 54.840 -0.003 0.000 0.804 160 L CB 1.556 43.632 42.059 0.029 0.000 1.195 160 L HN 0.771 nan 8.230 nan 0.000 0.428 161 A N 2.110 124.919 122.820 -0.018 0.000 2.569 161 A HA 0.580 4.889 4.320 -0.018 0.000 0.290 161 A C -1.333 176.263 177.584 0.019 0.000 1.136 161 A CA -0.760 51.295 52.037 0.030 0.000 0.710 161 A CB 1.454 20.446 19.000 -0.013 0.000 1.303 161 A HN 0.713 nan 8.150 nan 0.000 0.413 162 D N 0.139 120.574 120.400 0.058 0.000 2.357 162 D HA 0.073 4.702 4.640 -0.018 0.000 0.242 162 D C 0.670 176.938 176.300 -0.052 0.000 1.153 162 D CA -0.267 53.743 54.000 0.017 0.000 0.918 162 D CB 1.028 41.859 40.800 0.052 0.000 1.181 162 D HN 0.429 nan 8.370 nan 0.000 0.435 163 K N 1.591 121.966 120.400 -0.042 0.000 2.113 163 K HA -0.155 4.154 4.320 -0.018 0.000 0.208 163 K C 1.900 178.445 176.600 -0.092 0.000 1.047 163 K CA 1.900 58.151 56.287 -0.059 0.000 0.928 163 K CB -0.813 31.666 32.500 -0.035 0.000 0.716 163 K HN 0.532 nan 8.250 nan 0.000 0.446 164 A N -0.347 122.418 122.820 -0.092 0.000 1.902 164 A HA -0.039 4.270 4.320 -0.018 0.000 0.217 164 A C 2.273 179.720 177.584 -0.229 0.000 1.181 164 A CA 1.830 53.802 52.037 -0.108 0.000 0.623 164 A CB -1.022 17.947 19.000 -0.053 0.000 0.818 164 A HN 0.460 nan 8.150 nan 0.000 0.443 165 G N -1.473 107.053 108.800 -0.457 0.000 3.042 165 G HA2 0.085 4.034 3.960 -0.018 0.000 0.212 165 G HA3 0.085 4.034 3.960 -0.018 0.000 0.212 165 G C 1.285 175.881 174.900 -0.506 0.000 1.166 165 G CA 0.700 45.200 45.100 -1.001 0.000 0.767 165 G HN 0.623 nan 8.290 nan 0.000 0.546 166 Q N 0.467 120.105 119.800 -0.270 0.000 2.061 166 Q HA -0.114 4.215 4.340 -0.018 0.000 0.204 166 Q C 2.684 178.615 176.000 -0.115 0.000 0.984 166 Q CA 1.961 57.669 55.803 -0.160 0.000 0.846 166 Q CB -0.261 28.412 28.738 -0.108 0.000 0.902 166 Q HN 0.369 nan 8.270 nan 0.000 0.421 167 A N 0.573 123.335 122.820 -0.098 0.000 1.898 167 A HA -0.183 4.126 4.320 -0.018 0.000 0.216 167 A C 1.913 179.481 177.584 -0.026 0.000 1.181 167 A CA 1.513 53.516 52.037 -0.057 0.000 0.620 167 A CB -0.505 18.466 19.000 -0.049 0.000 0.819 167 A HN 0.417 nan 8.150 nan 0.000 0.442 168 E N 0.025 120.221 120.200 -0.007 0.000 2.077 168 E HA -0.115 4.224 4.350 -0.018 0.000 0.193 168 E C 2.209 178.909 176.600 0.166 0.000 0.989 168 E CA 1.342 57.809 56.400 0.113 0.000 0.800 168 E CB -0.664 29.138 29.700 0.171 0.000 0.746 168 E HN 0.410 nan 8.360 nan 0.000 0.452 169 V N 1.579 121.528 119.914 0.059 0.000 2.343 169 V HA -0.235 3.874 4.120 -0.018 0.000 0.247 169 V C 2.165 178.245 176.094 -0.023 0.000 1.051 169 V CA 1.808 64.103 62.300 -0.008 0.000 1.036 169 V CB -0.528 31.152 31.823 -0.237 0.000 0.654 169 V HN 0.237 nan 8.190 nan 0.000 0.451 170 E N -0.124 120.054 120.200 -0.036 0.000 2.110 170 E HA -0.251 4.087 4.350 -0.018 0.000 0.193 170 E C 2.432 179.012 176.600 -0.032 0.000 0.988 170 E CA 1.234 57.612 56.400 -0.036 0.000 0.804 170 E CB -0.189 29.487 29.700 -0.040 0.000 0.745 170 E HN 0.458 nan 8.360 nan 0.000 0.458 171 R N 0.577 121.070 120.500 -0.013 0.000 2.081 171 R HA -0.127 4.202 4.340 -0.018 0.000 0.235 171 R C 2.289 178.536 176.300 -0.089 0.000 1.131 171 R CA 1.247 57.296 56.100 -0.085 0.000 0.960 171 R CB -0.187 30.095 30.300 -0.030 0.000 0.856 171 R HN 0.141 nan 8.270 nan 0.000 0.436 172 A N 0.209 123.072 122.820 0.072 0.000 1.883 172 A HA -0.141 4.168 4.320 -0.018 0.000 0.217 172 A C 2.259 179.814 177.584 -0.048 0.000 1.186 172 A CA 1.759 53.711 52.037 -0.142 0.000 0.624 172 A CB -0.689 18.215 19.000 -0.161 0.000 0.822 172 A HN 0.234 nan 8.150 nan 0.000 0.444 173 V N 0.312 120.220 119.914 -0.011 0.000 2.343 173 V HA -0.285 3.824 4.120 -0.018 0.000 0.247 173 V C 2.565 178.671 176.094 0.020 0.000 1.051 173 V CA 2.432 64.738 62.300 0.010 0.000 1.036 173 V CB -0.655 31.168 31.823 -0.000 0.000 0.654 173 V HN 0.719 nan 8.190 nan 0.000 0.451 174 K N -0.550 119.845 120.400 -0.008 0.000 2.032 174 K HA -0.228 4.081 4.320 -0.018 0.000 0.209 174 K C 2.116 178.801 176.600 0.143 0.000 1.048 174 K CA 2.103 58.408 56.287 0.031 0.000 0.927 174 K CB -0.289 32.198 32.500 -0.020 0.000 0.712 174 K HN 0.666 nan 8.250 nan 0.000 0.441 175 H N -0.866 118.253 119.070 0.082 0.000 2.333 175 H HA -0.023 4.524 4.556 -0.015 0.000 0.302 175 H C 2.111 177.464 175.328 0.041 0.000 1.075 175 H CA 0.609 56.703 56.048 0.077 0.000 1.348 175 H CB 0.058 29.904 29.762 0.139 0.000 1.393 175 H HN 0.382 nan 8.280 nan 0.000 0.509 176 A N 0.652 123.559 122.820 0.145 0.000 1.940 176 A HA -0.192 4.117 4.320 -0.018 0.000 0.219 176 A C 2.456 180.082 177.584 0.069 0.000 1.176 176 A CA 1.817 53.899 52.037 0.075 0.000 0.631 176 A CB -0.553 18.473 19.000 0.042 0.000 0.814 176 A HN 0.286 nan 8.150 nan 0.000 0.446 177 S N -0.206 115.538 115.700 0.073 0.000 2.368 177 S HA -0.005 4.454 4.470 -0.018 0.000 0.224 177 S C 2.328 176.968 174.600 0.067 0.000 1.029 177 S CA 1.108 59.345 58.200 0.062 0.000 0.988 177 S CB -0.465 62.769 63.200 0.055 0.000 0.838 177 S HN 0.803 nan 8.310 nan 0.000 0.462 178 A N 1.545 124.413 122.820 0.080 0.000 1.877 178 A HA -0.064 4.245 4.320 -0.018 0.000 0.216 178 A C 2.080 179.699 177.584 0.057 0.000 1.186 178 A CA 1.283 53.360 52.037 0.066 0.000 0.620 178 A CB -0.761 18.280 19.000 0.069 0.000 0.822 178 A HN 0.470 nan 8.150 nan 0.000 0.443 179 I N -0.288 120.317 120.570 0.058 0.000 2.179 179 I HA -0.292 3.867 4.170 -0.018 0.000 0.242 179 I C 2.954 179.100 176.117 0.050 0.000 1.088 179 I CA 1.170 62.498 61.300 0.045 0.000 1.357 179 I CB -0.290 37.734 38.000 0.040 0.000 1.051 179 I HN 0.362 nan 8.210 nan 0.000 0.409 180 A N -0.005 122.846 122.820 0.053 0.000 1.930 180 A HA -0.172 4.137 4.320 -0.018 0.000 0.217 180 A C 2.364 179.996 177.584 0.080 0.000 1.175 180 A CA 2.210 54.281 52.037 0.056 0.000 0.627 180 A CB -0.991 18.041 19.000 0.054 0.000 0.815 180 A HN 0.374 nan 8.150 nan 0.000 0.443 181 T N -0.202 114.401 114.554 0.080 0.000 2.746 181 T HA -0.050 4.289 4.350 -0.018 0.000 0.267 181 T C 1.963 176.740 174.700 0.128 0.000 1.039 181 T CA 1.463 63.619 62.100 0.093 0.000 1.142 181 T CB -0.574 68.334 68.868 0.066 0.000 0.866 181 T HN 0.580 nan 8.240 nan 0.000 0.444 182 G N 1.152 110.023 108.800 0.118 0.000 2.418 182 G HA2 -0.188 3.761 3.960 -0.018 0.000 0.217 182 G HA3 -0.188 3.761 3.960 -0.018 0.000 0.217 182 G C 1.566 176.561 174.900 0.158 0.000 1.158 182 G CA 0.671 45.870 45.100 0.165 0.000 0.771 182 G HN 0.408 nan 8.290 nan 0.000 0.545 183 M N 0.838 120.491 119.600 0.089 0.000 2.149 183 M HA -0.031 4.438 4.480 -0.018 0.000 0.261 183 M C 3.018 179.340 176.300 0.036 0.000 1.064 183 M CA 1.414 56.734 55.300 0.034 0.000 1.102 183 M CB -0.217 32.377 32.600 -0.009 0.000 1.369 183 M HN 0.319 nan 8.290 nan 0.000 0.408 184 A N 0.098 122.992 122.820 0.123 0.000 1.902 184 A HA -0.183 4.126 4.320 -0.018 0.000 0.217 184 A C 1.986 179.768 177.584 0.330 0.000 1.181 184 A CA 1.282 53.462 52.037 0.239 0.000 0.623 184 A CB -0.903 18.296 19.000 0.332 0.000 0.818 184 A HN 0.488 nan 8.150 nan 0.000 0.443 185 F N 1.645 121.656 119.950 0.103 0.000 2.102 185 F HA -0.132 4.391 4.527 -0.007 0.000 0.298 185 F C 2.477 178.311 175.800 0.055 0.000 1.105 185 F CA 2.074 60.120 58.000 0.076 0.000 1.239 185 F CB -1.170 37.857 39.000 0.045 0.000 0.991 185 F HN 0.231 nan 8.300 nan 0.000 0.474 186 T N 0.990 115.580 114.554 0.060 0.000 2.684 186 T HA -0.223 4.116 4.350 -0.018 0.000 0.267 186 T C 2.128 176.804 174.700 -0.040 0.000 1.036 186 T CA 1.937 63.999 62.100 -0.063 0.000 1.148 186 T CB -0.248 68.603 68.868 -0.029 0.000 0.863 186 T HN 0.253 nan 8.240 nan 0.000 0.436 187 R N 0.781 121.244 120.500 -0.061 0.000 2.092 187 R HA -0.060 4.269 4.340 -0.018 0.000 0.231 187 R C 2.276 178.556 176.300 -0.033 0.000 1.119 187 R CA 1.381 57.384 56.100 -0.162 0.000 0.970 187 R CB -0.255 29.690 30.300 -0.591 0.000 0.864 187 R HN 0.350 nan 8.270 nan 0.000 0.440 188 D N 0.864 121.373 120.400 0.181 0.000 2.097 188 D HA -0.139 4.490 4.640 -0.018 0.000 0.195 188 D C 1.990 178.363 176.300 0.121 0.000 0.989 188 D CA 1.112 55.267 54.000 0.258 0.000 0.827 188 D CB -0.183 40.888 40.800 0.452 0.000 0.966 188 D HN 0.157 nan 8.370 nan 0.000 0.456 189 L N 0.470 121.745 121.223 0.087 0.000 2.046 189 L HA -0.077 4.252 4.340 -0.018 0.000 0.208 189 L C 2.564 179.437 176.870 0.005 0.000 1.077 189 L CA 1.396 56.267 54.840 0.052 0.000 0.747 189 L CB -0.689 41.315 42.059 -0.091 0.000 0.896 189 L HN 0.092 nan 8.230 nan 0.000 0.432 190 G N -0.221 108.579 108.800 -0.000 0.000 2.402 190 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.216 190 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.216 190 G C 1.373 176.219 174.900 -0.090 0.000 1.162 190 G CA 0.530 45.660 45.100 0.050 0.000 0.777 190 G HN 0.313 nan 8.290 nan 0.000 0.539 191 N N 0.429 119.042 118.700 -0.145 0.000 2.309 191 N HA 0.012 4.741 4.740 -0.018 0.000 0.182 191 N C 1.073 176.393 175.510 -0.317 0.000 1.018 191 N CA 0.063 52.881 53.050 -0.386 0.000 0.876 191 N CB -0.217 37.662 38.487 -1.013 0.000 0.972 191 N HN 0.268 nan 8.380 nan 0.000 0.434 192 L N 2.992 124.166 121.223 -0.083 0.000 2.559 192 L HA 0.030 4.359 4.340 -0.018 0.000 0.282 192 L C -1.806 174.967 176.870 -0.161 0.000 1.232 192 L CA -1.030 53.857 54.840 0.077 0.000 0.885 192 L CB -0.097 41.980 42.059 0.030 0.000 1.131 192 L HN -0.002 nan 8.230 nan 0.000 0.498 193 P HA 0.142 nan 4.420 nan 0.000 0.274 193 P C -2.311 174.833 177.300 -0.259 0.000 1.237 193 P CA -1.669 61.249 63.100 -0.304 0.000 0.793 193 P CB 0.496 31.940 31.700 -0.427 0.000 0.977 194 P HA -0.093 nan 4.420 nan 0.000 0.229 194 P C 0.917 178.130 177.300 -0.145 0.000 1.160 194 P CA 1.041 64.041 63.100 -0.166 0.000 0.777 194 P CB -0.206 31.397 31.700 -0.162 0.000 0.814 195 N N 0.283 118.873 118.700 -0.183 0.000 2.459 195 N HA -0.071 4.658 4.740 -0.018 0.000 0.181 195 N C 1.579 177.040 175.510 -0.082 0.000 1.046 195 N CA 0.888 53.876 53.050 -0.103 0.000 0.904 195 N CB -1.014 37.397 38.487 -0.126 0.000 0.964 195 N HN 0.264 nan 8.380 nan 0.000 0.444 196 L N -0.435 120.655 121.223 -0.222 0.000 2.362 196 L HA 0.213 4.542 4.340 -0.018 0.000 0.204 196 L C 0.689 177.105 176.870 -0.758 0.000 1.060 196 L CA 0.015 54.617 54.840 -0.396 0.000 0.827 196 L CB 0.145 42.012 42.059 -0.320 0.000 1.027 196 L HN 0.120 nan 8.230 nan 0.000 0.474 197 C N 2.204 121.178 119.300 -0.544 0.000 2.145 197 C HA 0.351 4.800 4.460 -0.018 0.000 0.374 197 C C 0.414 175.338 174.990 -0.111 0.000 1.035 197 C CA -0.696 58.075 59.018 -0.411 0.000 1.431 197 C CB -2.188 25.420 27.740 -0.221 0.000 1.789 197 C HN 0.408 nan 8.230 nan 0.000 0.483 198 H N 3.496 122.640 119.070 0.124 0.000 2.771 198 H HA 0.606 5.152 4.556 -0.017 0.000 0.344 198 H C -2.360 173.086 175.328 0.196 0.000 1.260 198 H CA -2.652 53.474 56.048 0.129 0.000 1.276 198 H CB -0.513 29.297 29.762 0.081 0.000 1.881 198 H HN -0.060 nan 8.280 nan 0.000 0.615 199 P HA -0.125 nan 4.420 nan 0.000 0.216 199 P C 1.201 178.681 177.300 0.299 0.000 1.150 199 P CA 1.920 65.183 63.100 0.272 0.000 0.837 199 P CB 0.054 31.867 31.700 0.189 0.000 0.786 200 S N -1.109 114.811 115.700 0.366 0.000 2.383 200 S HA -0.147 4.312 4.470 -0.018 0.000 0.227 200 S C 1.641 176.453 174.600 0.354 0.000 1.026 200 S CA 0.823 59.202 58.200 0.298 0.000 0.981 200 S CB -1.090 62.225 63.200 0.192 0.000 0.818 200 S HN 0.128 nan 8.310 nan 0.000 0.472 201 F N 2.535 122.679 119.950 0.323 0.000 2.102 201 F HA -0.062 4.450 4.527 -0.024 0.000 0.298 201 F C 1.747 177.606 175.800 0.099 0.000 1.105 201 F CA 1.258 59.303 58.000 0.075 0.000 1.239 201 F CB -0.440 38.419 39.000 -0.236 0.000 0.991 201 F HN 0.084 nan 8.300 nan 0.000 0.474 202 L N 0.021 121.298 121.223 0.090 0.000 2.083 202 L HA -0.203 4.126 4.340 -0.018 0.000 0.209 202 L C 2.788 179.724 176.870 0.111 0.000 1.083 202 L CA 1.133 56.010 54.840 0.061 0.000 0.752 202 L CB -1.240 40.981 42.059 0.271 0.000 0.899 202 L HN 0.293 nan 8.230 nan 0.000 0.433 203 A N -0.489 122.399 122.820 0.114 0.000 1.930 203 A HA -0.157 4.152 4.320 -0.018 0.000 0.217 203 A C 2.206 179.828 177.584 0.062 0.000 1.175 203 A CA 1.215 53.317 52.037 0.109 0.000 0.627 203 A CB -0.240 18.821 19.000 0.102 0.000 0.815 203 A HN 0.313 nan 8.150 nan 0.000 0.443 204 E N -0.002 120.193 120.200 -0.008 0.000 2.072 204 E HA -0.162 4.177 4.350 -0.018 0.000 0.191 204 E C 2.170 178.715 176.600 -0.092 0.000 0.985 204 E CA 0.945 57.320 56.400 -0.043 0.000 0.801 204 E CB -0.376 29.296 29.700 -0.047 0.000 0.750 204 E HN 0.587 nan 8.360 nan 0.000 0.452 205 Q N 0.208 119.861 119.800 -0.245 0.000 2.096 205 Q HA -0.103 4.226 4.340 -0.018 0.000 0.204 205 Q C 2.086 178.139 176.000 0.089 0.000 0.982 205 Q CA 1.474 57.151 55.803 -0.209 0.000 0.850 205 Q CB -0.352 28.098 28.738 -0.481 0.000 0.901 205 Q HN 0.247 nan 8.270 nan 0.000 0.422 206 A N 1.123 124.096 122.820 0.256 0.000 1.897 206 A HA -0.143 4.166 4.320 -0.018 0.000 0.215 206 A C 2.078 179.782 177.584 0.200 0.000 1.181 206 A CA 1.231 53.492 52.037 0.373 0.000 0.620 206 A CB -0.252 18.927 19.000 0.299 0.000 0.821 206 A HN 0.227 nan 8.150 nan 0.000 0.443 207 K N -0.168 120.308 120.400 0.126 0.000 2.097 207 K HA -0.159 4.150 4.320 -0.018 0.000 0.206 207 K C 1.912 178.563 176.600 0.085 0.000 1.049 207 K CA 1.622 57.965 56.287 0.093 0.000 0.933 207 K CB -0.162 32.379 32.500 0.067 0.000 0.717 207 K HN 0.624 nan 8.250 nan 0.000 0.442 208 E N 0.728 120.969 120.200 0.069 0.000 2.072 208 E HA -0.181 4.157 4.350 -0.018 0.000 0.191 208 E C 1.996 178.644 176.600 0.079 0.000 0.985 208 E CA 0.678 57.107 56.400 0.048 0.000 0.801 208 E CB -0.053 29.654 29.700 0.011 0.000 0.750 208 E HN 0.090 nan 8.360 nan 0.000 0.452 209 L N 0.887 122.193 121.223 0.137 0.000 2.046 209 L HA -0.083 4.246 4.340 -0.018 0.000 0.208 209 L C 2.217 179.242 176.870 0.258 0.000 1.077 209 L CA 2.139 57.111 54.840 0.220 0.000 0.747 209 L CB -0.847 41.388 42.059 0.294 0.000 0.896 209 L HN 0.113 nan 8.230 nan 0.000 0.432 210 G N -0.826 108.090 108.800 0.193 0.000 2.440 210 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.218 210 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.218 210 G C 1.700 176.679 174.900 0.131 0.000 1.154 210 G CA 0.985 46.184 45.100 0.166 0.000 0.767 210 G HN 0.414 nan 8.290 nan 0.000 0.552 211 K N 0.420 120.873 120.400 0.089 0.000 2.211 211 K HA 0.126 4.435 4.320 -0.018 0.000 0.203 211 K C 2.542 179.147 176.600 0.009 0.000 1.050 211 K CA 0.822 57.137 56.287 0.047 0.000 0.945 211 K CB -0.055 32.463 32.500 0.030 0.000 0.732 211 K HN 0.301 nan 8.250 nan 0.000 0.451 212 A N 0.412 123.222 122.820 -0.017 0.000 2.275 212 A HA 0.017 4.326 4.320 -0.018 0.000 0.212 212 A C -0.130 177.188 177.584 -0.442 0.000 1.201 212 A CA 0.215 52.124 52.037 -0.213 0.000 0.843 212 A CB 0.061 18.902 19.000 -0.266 0.000 0.873 212 A HN 0.169 nan 8.150 nan 0.000 0.492 213 H N -0.652 118.450 119.070 0.053 0.000 2.924 213 H HA 0.236 4.784 4.556 -0.014 0.000 0.333 213 H C 0.006 175.385 175.328 0.085 0.000 0.979 213 H CA -0.555 55.537 56.048 0.073 0.000 1.326 213 H CB 1.558 31.375 29.762 0.091 0.000 1.600 213 H HN 0.192 nan 8.280 nan 0.000 0.520 214 K N 1.935 122.432 120.400 0.162 0.000 2.074 214 K HA -0.098 4.211 4.320 -0.018 0.000 0.209 214 K C 1.576 178.251 176.600 0.125 0.000 1.048 214 K CA 1.664 58.020 56.287 0.115 0.000 0.926 214 K CB 0.208 32.759 32.500 0.085 0.000 0.713 214 K HN 0.484 nan 8.250 nan 0.000 0.444 215 A N 0.573 123.495 122.820 0.171 0.000 2.307 215 A HA 0.123 4.432 4.320 -0.018 0.000 0.218 215 A C 0.179 177.859 177.584 0.159 0.000 1.228 215 A CA -0.129 51.975 52.037 0.111 0.000 0.857 215 A CB 0.064 19.107 19.000 0.072 0.000 0.897 215 A HN 0.142 nan 8.150 nan 0.000 0.495 216 L N -0.135 121.214 121.223 0.210 0.000 2.341 216 L HA 0.535 4.864 4.340 -0.018 0.000 0.278 216 L C -0.334 176.623 176.870 0.144 0.000 1.005 216 L CA -0.382 54.581 54.840 0.206 0.000 0.818 216 L CB 1.527 43.725 42.059 0.231 0.000 1.259 216 L HN 0.146 nan 8.230 nan 0.000 0.418 217 K N 4.420 124.892 120.400 0.120 0.000 2.345 217 K HA 0.722 5.031 4.320 -0.018 0.000 0.255 217 K C -1.927 174.734 176.600 0.101 0.000 0.934 217 K CA -0.656 55.692 56.287 0.102 0.000 0.801 217 K CB 1.807 34.362 32.500 0.090 0.000 1.137 217 K HN 0.488 nan 8.250 nan 0.000 0.424 218 V N 3.415 123.387 119.914 0.097 0.000 2.495 218 V HA 0.385 4.494 4.120 -0.018 0.000 0.298 218 V C -0.713 175.433 176.094 0.088 0.000 1.031 218 V CA -0.732 61.623 62.300 0.092 0.000 0.871 218 V CB 1.564 33.446 31.823 0.099 0.000 0.988 218 V HN 0.885 nan 8.190 nan 0.000 0.432 219 E N 2.986 123.240 120.200 0.089 0.000 2.248 219 E HA 0.706 5.045 4.350 -0.018 0.000 0.267 219 E C -1.903 174.737 176.600 0.066 0.000 0.877 219 E CA -0.520 55.932 56.400 0.086 0.000 0.759 219 E CB 2.410 32.181 29.700 0.117 0.000 1.182 219 E HN 0.455 nan 8.360 nan 0.000 0.418 220 V N 4.789 124.734 119.914 0.052 0.000 2.448 220 V HA 0.353 4.461 4.120 -0.018 0.000 0.295 220 V C -0.832 175.269 176.094 0.012 0.000 1.025 220 V CA -0.844 61.476 62.300 0.033 0.000 0.859 220 V CB 1.320 33.170 31.823 0.045 0.000 0.988 220 V HN 0.567 nan 8.190 nan 0.000 0.431 221 L N 5.604 126.812 121.223 -0.026 0.000 2.272 221 L HA 0.524 4.853 4.340 -0.018 0.000 0.289 221 L C 0.244 177.070 176.870 -0.072 0.000 1.032 221 L CA -0.200 54.605 54.840 -0.059 0.000 0.810 221 L CB 1.141 43.122 42.059 -0.131 0.000 1.205 221 L HN 0.814 nan 8.230 nan 0.000 0.422 222 D N 0.970 121.341 120.400 -0.049 0.000 2.511 222 D HA 0.069 4.698 4.640 -0.018 0.000 0.276 222 D C 0.826 177.088 176.300 -0.063 0.000 1.220 222 D CA -0.470 53.506 54.000 -0.040 0.000 1.077 222 D CB 0.511 41.306 40.800 -0.008 0.000 1.126 222 D HN 0.578 nan 8.370 nan 0.000 0.583 223 E N -0.588 119.597 120.200 -0.026 0.000 2.077 223 E HA -0.236 4.103 4.350 -0.018 0.000 0.193 223 E C 1.790 178.423 176.600 0.054 0.000 0.989 223 E CA 0.961 57.369 56.400 0.013 0.000 0.800 223 E CB 0.043 29.774 29.700 0.052 0.000 0.746 223 E HN 0.462 nan 8.360 nan 0.000 0.452 224 K N 0.646 121.064 120.400 0.029 0.000 2.057 224 K HA -0.223 4.086 4.320 -0.018 0.000 0.207 224 K C 2.184 178.767 176.600 -0.028 0.000 1.049 224 K CA 1.548 57.837 56.287 0.005 0.000 0.931 224 K CB -0.017 32.484 32.500 0.003 0.000 0.714 224 K HN -0.133 nan 8.250 nan 0.000 0.440 225 K N 1.340 121.720 120.400 -0.033 0.000 2.026 225 K HA -0.068 4.241 4.320 -0.018 0.000 0.208 225 K C 1.837 178.396 176.600 -0.068 0.000 1.048 225 K CA 1.427 57.690 56.287 -0.041 0.000 0.929 225 K CB -0.297 32.182 32.500 -0.035 0.000 0.713 225 K HN 0.202 nan 8.250 nan 0.000 0.439 226 I N 0.859 121.356 120.570 -0.123 0.000 2.151 226 I HA -0.353 3.806 4.170 -0.018 0.000 0.243 226 I C 2.528 178.594 176.117 -0.084 0.000 1.080 226 I CA 1.674 62.864 61.300 -0.183 0.000 1.339 226 I CB -0.317 37.453 38.000 -0.383 0.000 1.039 226 I HN 0.274 nan 8.210 nan 0.000 0.409 227 K N 0.760 121.116 120.400 -0.073 0.000 2.026 227 K HA -0.217 4.092 4.320 -0.018 0.000 0.208 227 K C 1.632 178.153 176.600 -0.131 0.000 1.048 227 K CA 1.915 58.085 56.287 -0.194 0.000 0.929 227 K CB -0.027 32.234 32.500 -0.399 0.000 0.713 227 K HN 0.196 nan 8.250 nan 0.000 0.439 228 D N 0.779 121.126 120.400 -0.087 0.000 2.219 228 D HA -0.096 4.533 4.640 -0.018 0.000 0.205 228 D C 1.689 177.975 176.300 -0.023 0.000 0.970 228 D CA 0.724 54.691 54.000 -0.054 0.000 0.851 228 D CB 0.051 40.829 40.800 -0.037 0.000 0.943 228 D HN 0.245 nan 8.370 nan 0.000 0.488 229 L N -0.516 120.703 121.223 -0.007 0.000 2.551 229 L HA 0.076 4.405 4.340 -0.018 0.000 0.228 229 L C 1.430 178.322 176.870 0.036 0.000 1.153 229 L CA 0.585 55.445 54.840 0.034 0.000 0.851 229 L CB -0.154 41.952 42.059 0.079 0.000 0.959 229 L HN 0.148 nan 8.230 nan 0.000 0.451 230 G N -0.153 108.653 108.800 0.010 0.000 2.132 230 G HA2 -0.301 3.648 3.960 -0.018 0.000 0.228 230 G HA3 -0.301 3.648 3.960 -0.018 0.000 0.228 230 G C 0.330 175.265 174.900 0.058 0.000 1.000 230 G CA -0.194 44.918 45.100 0.021 0.000 0.693 230 G HN 0.270 nan 8.290 nan 0.000 0.515 231 M N 1.949 121.588 119.600 0.065 0.000 3.436 231 M HA 0.328 4.797 4.480 -0.018 0.000 0.240 231 M C 1.885 178.285 176.300 0.166 0.000 1.469 231 M CA 0.596 55.973 55.300 0.129 0.000 1.622 231 M CB 0.200 32.875 32.600 0.126 0.000 1.098 231 M HN 0.239 nan 8.290 nan 0.000 0.568 232 G N 0.534 109.419 108.800 0.143 0.000 2.443 232 G HA2 -0.111 3.838 3.960 -0.018 0.000 0.219 232 G HA3 -0.111 3.838 3.960 -0.018 0.000 0.219 232 G C 1.483 176.511 174.900 0.213 0.000 1.131 232 G CA 0.986 46.183 45.100 0.161 0.000 0.775 232 G HN 0.675 nan 8.290 nan 0.000 0.547 233 A N 0.442 123.380 122.820 0.196 0.000 1.872 233 A HA 0.186 4.495 4.320 -0.018 0.000 0.214 233 A C 2.111 179.826 177.584 0.218 0.000 1.187 233 A CA 1.199 53.340 52.037 0.174 0.000 0.614 233 A CB -0.512 18.563 19.000 0.124 0.000 0.826 233 A HN 0.273 nan 8.150 nan 0.000 0.442 234 F N -0.519 119.469 119.950 0.064 0.000 2.102 234 F HA -0.177 4.341 4.527 -0.016 0.000 0.298 234 F C 2.123 177.963 175.800 0.067 0.000 1.105 234 F CA 1.263 59.291 58.000 0.048 0.000 1.239 234 F CB -1.023 38.004 39.000 0.046 0.000 0.991 234 F HN 0.418 nan 8.300 nan 0.000 0.474 235 Y N 0.585 121.020 120.300 0.224 0.000 2.181 235 Y HA -0.147 4.392 4.550 -0.018 0.000 0.288 235 Y C 2.406 178.369 175.900 0.105 0.000 1.146 235 Y CA 1.892 60.052 58.100 0.100 0.000 1.164 235 Y CB -0.781 37.699 38.460 0.033 0.000 0.982 235 Y HN 0.057 nan 8.280 nan 0.000 0.515 236 A N -0.787 122.144 122.820 0.185 0.000 1.933 236 A HA -0.160 4.149 4.320 -0.018 0.000 0.218 236 A C 2.313 179.893 177.584 -0.007 0.000 1.175 236 A CA 1.945 54.030 52.037 0.080 0.000 0.628 236 A CB -1.269 17.805 19.000 0.125 0.000 0.814 236 A HN 0.345 nan 8.150 nan 0.000 0.444 237 V N -0.387 119.544 119.914 0.028 0.000 2.358 237 V HA -0.146 3.963 4.120 -0.018 0.000 0.246 237 V C 2.695 178.773 176.094 -0.026 0.000 1.047 237 V CA 1.987 64.287 62.300 -0.000 0.000 1.035 237 V CB -1.190 30.633 31.823 0.001 0.000 0.658 237 V HN 0.609 nan 8.190 nan 0.000 0.452 238 G N -0.185 108.594 108.800 -0.035 0.000 2.623 238 G HA2 -0.172 3.777 3.960 -0.018 0.000 0.214 238 G HA3 -0.172 3.777 3.960 -0.018 0.000 0.214 238 G C 1.412 176.216 174.900 -0.160 0.000 1.138 238 G CA 0.636 45.700 45.100 -0.061 0.000 0.794 238 G HN 0.686 nan 8.290 nan 0.000 0.535 239 Q N -0.117 119.518 119.800 -0.275 0.000 2.230 239 Q HA 0.118 4.447 4.340 -0.018 0.000 0.202 239 Q C 2.326 178.244 176.000 -0.137 0.000 0.963 239 Q CA 1.256 56.871 55.803 -0.313 0.000 0.866 239 Q CB -0.522 27.960 28.738 -0.428 0.000 0.931 239 Q HN 0.198 nan 8.270 nan 0.000 0.452 240 G N 0.849 109.596 108.800 -0.088 0.000 2.470 240 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.220 240 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.220 240 G C 0.545 175.427 174.900 -0.031 0.000 1.121 240 G CA 0.518 45.592 45.100 -0.043 0.000 0.766 240 G HN 0.359 nan 8.290 nan 0.000 0.553 241 S N -0.631 115.048 115.700 -0.036 0.000 2.617 241 S HA 0.341 4.800 4.470 -0.018 0.000 0.283 241 S C 0.706 175.287 174.600 -0.031 0.000 1.189 241 S CA -0.619 57.568 58.200 -0.021 0.000 1.036 241 S CB 1.298 64.495 63.200 -0.006 0.000 1.014 241 S HN 0.076 nan 8.310 nan 0.000 0.522 242 D N 1.240 121.623 120.400 -0.029 0.000 2.312 242 D HA 0.039 4.668 4.640 -0.018 0.000 0.211 242 D C 0.128 176.396 176.300 -0.053 0.000 0.964 242 D CA 0.943 54.921 54.000 -0.037 0.000 0.877 242 D CB 0.131 40.910 40.800 -0.036 0.000 0.924 242 D HN 0.419 nan 8.370 nan 0.000 0.515 243 Q N 1.523 121.290 119.800 -0.056 0.000 2.322 243 Q HA 0.249 4.578 4.340 -0.018 0.000 0.256 243 Q C -2.215 173.760 176.000 -0.042 0.000 0.960 243 Q CA -1.766 53.986 55.803 -0.085 0.000 0.934 243 Q CB 1.694 30.380 28.738 -0.086 0.000 1.200 243 Q HN 0.185 nan 8.270 nan 0.000 0.435 244 P HA 0.310 nan 4.420 nan 0.000 0.276 244 P C -2.620 174.690 177.300 0.016 0.000 1.252 244 P CA -1.615 61.473 63.100 -0.021 0.000 0.802 244 P CB 0.301 31.990 31.700 -0.018 0.000 1.035 245 P HA 0.316 nan 4.420 nan 0.000 0.276 245 P C -0.486 176.841 177.300 0.044 0.000 1.252 245 P CA -0.120 63.033 63.100 0.089 0.000 0.802 245 P CB 0.707 32.479 31.700 0.120 0.000 1.035 246 R N 0.709 121.273 120.500 0.107 0.000 2.604 246 R HA 0.486 4.815 4.340 -0.018 0.000 0.281 246 R C -1.247 175.120 176.300 0.112 0.000 1.020 246 R CA -0.995 55.138 56.100 0.055 0.000 0.899 246 R CB 1.570 31.926 30.300 0.092 0.000 1.205 246 R HN 0.423 nan 8.270 nan 0.000 0.450 247 L N 4.238 125.450 121.223 -0.019 0.000 2.276 247 L HA 0.540 4.869 4.340 -0.018 0.000 0.286 247 L C -0.800 176.064 176.870 -0.011 0.000 1.024 247 L CA -0.250 54.609 54.840 0.032 0.000 0.826 247 L CB 0.762 42.742 42.059 -0.131 0.000 1.211 247 L HN 0.550 nan 8.230 nan 0.000 0.422 248 I N 5.679 126.260 120.570 0.018 0.000 2.359 248 I HA 0.432 4.591 4.170 -0.018 0.000 0.294 248 I C -0.619 175.487 176.117 -0.019 0.000 0.987 248 I CA -0.799 60.502 61.300 0.001 0.000 1.225 248 I CB 1.783 39.782 38.000 -0.003 0.000 1.366 248 I HN 0.243 nan 8.210 nan 0.000 0.466 249 V N 7.587 127.510 119.914 0.016 0.000 2.384 249 V HA 0.441 4.550 4.120 -0.018 0.000 0.287 249 V C -0.411 175.697 176.094 0.023 0.000 1.020 249 V CA -0.537 61.789 62.300 0.043 0.000 0.850 249 V CB 1.545 33.466 31.823 0.163 0.000 0.987 249 V HN 0.403 nan 8.190 nan 0.000 0.436 250 L N 4.730 125.938 121.223 -0.025 0.000 2.372 250 L HA 0.560 4.889 4.340 -0.018 0.000 0.274 250 L C -0.161 176.710 176.870 0.003 0.000 0.988 250 L CA -0.163 54.677 54.840 0.000 0.000 0.833 250 L CB 1.551 43.592 42.059 -0.029 0.000 1.236 250 L HN 0.494 nan 8.230 nan 0.000 0.410 251 N N 2.356 121.085 118.700 0.048 0.000 2.511 251 N HA 0.170 4.899 4.740 -0.018 0.000 0.249 251 N C -1.645 173.935 175.510 0.116 0.000 0.971 251 N CA -0.446 52.629 53.050 0.042 0.000 0.938 251 N CB 0.918 39.433 38.487 0.047 0.000 1.131 251 N HN 0.491 nan 8.380 nan 0.000 0.505 252 Y N 3.242 123.539 120.300 -0.005 0.000 2.404 252 Y HA 0.322 4.866 4.550 -0.010 0.000 0.344 252 Y C -0.373 175.543 175.900 0.027 0.000 0.970 252 Y CA -0.448 57.661 58.100 0.015 0.000 1.180 252 Y CB 0.810 39.272 38.460 0.005 0.000 1.138 252 Y HN 0.340 nan 8.280 nan 0.000 0.510 253 Q N 5.519 125.073 119.800 -0.411 0.000 2.771 253 Q HA 0.268 4.597 4.340 -0.018 0.000 0.239 253 Q C 0.621 176.276 176.000 -0.577 0.000 1.231 253 Q CA 0.135 55.720 55.803 -0.363 0.000 1.056 253 Q CB 1.207 29.856 28.738 -0.148 0.000 1.284 253 Q HN 1.123 nan 8.270 nan 0.000 0.558 254 G N 0.445 108.746 108.800 -0.832 0.000 2.887 254 G HA2 0.152 4.101 3.960 -0.018 0.000 0.211 254 G HA3 0.152 4.101 3.960 -0.018 0.000 0.211 254 G C 0.650 175.450 174.900 -0.168 0.000 1.152 254 G CA 0.313 45.069 45.100 -0.573 0.000 0.769 254 G HN 0.488 nan 8.290 nan 0.000 0.541 255 G N -0.044 108.689 108.800 -0.111 0.000 2.532 255 G HA2 0.478 4.427 3.960 -0.018 0.000 0.291 255 G HA3 0.478 4.427 3.960 -0.018 0.000 0.291 255 G C -0.186 174.698 174.900 -0.026 0.000 1.349 255 G CA -0.785 44.304 45.100 -0.019 0.000 1.038 255 G HN 0.201 nan 8.290 nan 0.000 0.518 256 K N -0.513 119.885 120.400 -0.003 0.000 2.276 256 K HA 0.070 4.379 4.320 -0.018 0.000 0.259 256 K C 1.174 177.768 176.600 -0.010 0.000 1.001 256 K CA -0.230 56.053 56.287 -0.006 0.000 0.927 256 K CB 1.112 33.614 32.500 0.003 0.000 0.969 256 K HN 0.440 nan 8.250 nan 0.000 0.490 257 K N 1.617 122.011 120.400 -0.009 0.000 2.147 257 K HA -0.130 4.179 4.320 -0.018 0.000 0.205 257 K C 1.288 177.886 176.600 -0.003 0.000 1.049 257 K CA 1.790 58.073 56.287 -0.007 0.000 0.936 257 K CB -0.033 32.465 32.500 -0.004 0.000 0.722 257 K HN 0.631 nan 8.250 nan 0.000 0.446 258 A N 0.378 123.196 122.820 -0.002 0.000 2.379 258 A HA 0.156 4.465 4.320 -0.018 0.000 0.236 258 A C -0.573 177.006 177.584 -0.007 0.000 1.272 258 A CA -0.321 51.714 52.037 -0.003 0.000 0.886 258 A CB -0.101 18.898 19.000 -0.001 0.000 0.962 258 A HN 0.217 nan 8.150 nan 0.000 0.504 259 D N 1.674 122.069 120.400 -0.009 0.000 2.351 259 D HA 0.196 4.825 4.640 -0.018 0.000 0.251 259 D C -0.006 176.267 176.300 -0.045 0.000 1.137 259 D CA 0.384 54.373 54.000 -0.019 0.000 0.879 259 D CB 0.788 41.588 40.800 0.001 0.000 1.181 259 D HN 0.234 nan 8.370 nan 0.000 0.448 260 K N 3.576 123.926 120.400 -0.083 0.000 2.382 260 K HA 0.172 4.481 4.320 -0.018 0.000 0.275 260 K C -2.043 174.420 176.600 -0.229 0.000 1.009 260 K CA -1.076 55.139 56.287 -0.120 0.000 0.970 260 K CB 0.484 32.903 32.500 -0.136 0.000 0.934 260 K HN 0.294 nan 8.250 nan 0.000 0.479 261 P HA 0.131 nan 4.420 nan 0.000 0.278 261 P C -0.877 176.199 177.300 -0.372 0.000 1.258 261 P CA -0.311 62.686 63.100 -0.172 0.000 0.811 261 P CB 0.503 32.176 31.700 -0.045 0.000 1.063 262 F N -0.348 119.622 119.950 0.033 0.000 2.404 262 F HA 0.295 4.814 4.527 -0.014 0.000 0.345 262 F C 0.553 176.350 175.800 -0.005 0.000 1.110 262 F CA -0.463 57.569 58.000 0.053 0.000 1.130 262 F CB 1.065 40.135 39.000 0.116 0.000 1.129 262 F HN -0.081 nan 8.300 nan 0.000 0.500 263 V N 5.248 125.220 119.914 0.096 0.000 2.417 263 V HA 0.401 4.510 4.120 -0.018 0.000 0.291 263 V C -0.216 175.897 176.094 0.031 0.000 1.024 263 V CA -0.801 61.495 62.300 -0.006 0.000 0.861 263 V CB 1.645 33.417 31.823 -0.085 0.000 0.985 263 V HN 0.529 nan 8.190 nan 0.000 0.436 264 L N 5.482 126.712 121.223 0.013 0.000 2.296 264 L HA 0.636 4.965 4.340 -0.018 0.000 0.286 264 L C -0.646 176.224 176.870 0.000 0.000 1.023 264 L CA -0.735 54.110 54.840 0.009 0.000 0.812 264 L CB 1.893 43.949 42.059 -0.005 0.000 1.223 264 L HN 0.342 nan 8.230 nan 0.000 0.421 265 V N 2.135 122.069 119.914 0.035 0.000 2.384 265 V HA 0.619 4.728 4.120 -0.018 0.000 0.287 265 V C 0.467 176.580 176.094 0.032 0.000 1.020 265 V CA -0.469 61.860 62.300 0.049 0.000 0.850 265 V CB 1.541 33.432 31.823 0.114 0.000 0.987 265 V HN 0.869 nan 8.190 nan 0.000 0.436 266 G N 3.247 112.045 108.800 -0.004 0.000 2.478 266 G HA2 0.482 4.431 3.960 -0.018 0.000 0.317 266 G HA3 0.482 4.431 3.960 -0.018 0.000 0.317 266 G C -0.584 174.308 174.900 -0.013 0.000 1.259 266 G CA -0.713 44.382 45.100 -0.009 0.000 0.933 266 G HN 0.675 nan 8.290 nan 0.000 0.478 267 K N 1.491 121.891 120.400 -0.001 0.000 2.416 267 K HA 0.328 4.637 4.320 -0.018 0.000 0.283 267 K C 0.653 177.245 176.600 -0.013 0.000 1.037 267 K CA -0.002 56.269 56.287 -0.027 0.000 0.995 267 K CB 0.442 32.937 32.500 -0.008 0.000 0.938 267 K HN 0.449 nan 8.250 nan 0.000 0.475 268 G N 6.249 115.034 108.800 -0.026 0.000 4.959 268 G HA2 0.229 4.178 3.960 -0.018 0.000 0.297 268 G HA3 0.229 4.178 3.960 -0.018 0.000 0.297 268 G C -0.327 174.583 174.900 0.016 0.000 1.351 268 G CA -0.478 44.634 45.100 0.019 0.000 1.016 268 G HN 0.515 nan 8.290 nan 0.000 0.592 269 I N 2.967 123.529 120.570 -0.014 0.000 2.347 269 I HA 0.085 4.244 4.170 -0.018 0.000 0.294 269 I C 1.874 177.988 176.117 -0.005 0.000 1.090 269 I CA 0.093 61.381 61.300 -0.020 0.000 1.314 269 I CB 0.454 38.416 38.000 -0.064 0.000 1.423 269 I HN 0.293 nan 8.210 nan 0.000 0.503 270 T N 3.200 117.784 114.554 0.051 0.000 3.023 270 T HA -0.004 4.335 4.350 -0.018 0.000 0.266 270 T C 0.282 175.057 174.700 0.124 0.000 1.093 270 T CA 0.635 62.781 62.100 0.077 0.000 1.129 270 T CB 0.062 69.007 68.868 0.128 0.000 0.899 270 T HN 0.289 nan 8.240 nan 0.000 0.491 271 F N 0.884 120.802 119.950 -0.054 0.000 2.615 271 F HA 0.487 5.003 4.527 -0.019 0.000 0.312 271 F C -2.164 173.601 175.800 -0.059 0.000 1.119 271 F CA -1.685 56.266 58.000 -0.082 0.000 0.979 271 F CB 2.112 41.063 39.000 -0.082 0.000 1.266 271 F HN -0.132 nan 8.300 nan 0.000 0.444 272 D N 2.748 122.638 120.400 -0.850 0.000 2.472 272 D HA 0.203 4.832 4.640 -0.018 0.000 0.234 272 D C 0.856 176.828 176.300 -0.547 0.000 1.088 272 D CA 0.053 53.757 54.000 -0.494 0.000 0.882 272 D CB 1.252 41.843 40.800 -0.347 0.000 1.037 272 D HN 0.606 nan 8.370 nan 0.000 0.520 273 T N 0.289 114.734 114.554 -0.182 0.000 3.085 273 T HA 0.226 4.565 4.350 -0.018 0.000 0.263 273 T C 1.580 176.256 174.700 -0.039 0.000 1.127 273 T CA 0.742 62.836 62.100 -0.010 0.000 1.103 273 T CB 0.099 69.049 68.868 0.137 0.000 0.921 273 T HN 0.525 nan 8.240 nan 0.000 0.510 274 G N 0.694 109.452 108.800 -0.070 0.000 2.268 274 G HA2 0.131 4.080 3.960 -0.018 0.000 0.240 274 G HA3 0.131 4.080 3.960 -0.018 0.000 0.240 274 G C 1.176 176.059 174.900 -0.027 0.000 1.010 274 G CA 0.370 45.441 45.100 -0.047 0.000 0.618 274 G HN 1.774 nan 8.290 nan 0.000 0.516 275 G N 0.251 109.045 108.800 -0.010 0.000 2.525 275 G HA2 -0.129 3.820 3.960 -0.018 0.000 0.248 275 G HA3 -0.129 3.820 3.960 -0.018 0.000 0.248 275 G C 0.891 175.792 174.900 0.001 0.000 1.238 275 G CA 0.468 45.566 45.100 -0.002 0.000 0.926 275 G HN 0.982 nan 8.290 nan 0.000 0.574 276 I N 1.357 121.926 120.570 -0.001 0.000 2.264 276 I HA -0.076 4.082 4.170 -0.018 0.000 0.248 276 I C 2.206 178.324 176.117 0.001 0.000 1.111 276 I CA 2.057 63.358 61.300 0.002 0.000 1.382 276 I CB -1.382 36.620 38.000 0.002 0.000 1.060 276 I HN 0.345 nan 8.210 nan 0.000 0.418 277 S N 2.511 118.209 115.700 -0.003 0.000 4.085 277 S HA 0.142 4.601 4.470 -0.018 0.000 0.189 277 S C 0.275 174.871 174.600 -0.006 0.000 1.392 277 S CA -0.349 57.848 58.200 -0.005 0.000 0.972 277 S CB -0.942 62.252 63.200 -0.010 0.000 1.482 277 S HN 0.139 nan 8.310 nan 0.000 0.446 278 L N 2.769 123.992 121.223 0.000 0.000 2.490 278 L HA 0.142 4.471 4.340 -0.018 0.000 0.274 278 L C 0.450 177.321 176.870 0.002 0.000 1.201 278 L CA 0.526 55.368 54.840 0.004 0.000 0.869 278 L CB 0.380 42.446 42.059 0.012 0.000 1.123 278 L HN 0.260 nan 8.230 nan 0.000 0.484 279 K N 5.161 125.561 120.400 -0.000 0.000 2.219 279 K HA 0.273 4.582 4.320 -0.018 0.000 0.258 279 K C -2.112 174.495 176.600 0.013 0.000 1.008 279 K CA -1.421 54.865 56.287 -0.001 0.000 0.928 279 K CB -0.030 32.461 32.500 -0.015 0.000 0.983 279 K HN 0.516 nan 8.250 nan 0.000 0.484 280 P HA -0.019 nan 4.420 nan 0.000 0.270 280 P C 0.547 177.864 177.300 0.028 0.000 1.223 280 P CA -0.161 62.950 63.100 0.019 0.000 0.785 280 P CB 0.493 32.203 31.700 0.016 0.000 0.923 281 G N 0.786 109.603 108.800 0.029 0.000 2.422 281 G HA2 -0.021 3.928 3.960 -0.018 0.000 0.218 281 G HA3 -0.021 3.928 3.960 -0.018 0.000 0.218 281 G C 0.588 175.512 174.900 0.040 0.000 1.140 281 G CA 0.555 45.676 45.100 0.036 0.000 0.775 281 G HN 0.803 nan 8.290 nan 0.000 0.545 282 A N -0.013 122.827 122.820 0.034 0.000 2.522 282 A HA 0.489 4.798 4.320 -0.018 0.000 0.256 282 A C 1.690 179.304 177.584 0.049 0.000 1.086 282 A CA 0.832 52.891 52.037 0.037 0.000 0.763 282 A CB -0.482 18.536 19.000 0.029 0.000 1.024 282 A HN 1.721 nan 8.150 nan 0.000 0.502 283 G N 2.082 110.917 108.800 0.058 0.000 2.155 283 G HA2 -0.338 3.611 3.960 -0.018 0.000 0.257 283 G HA3 -0.338 3.611 3.960 -0.018 0.000 0.257 283 G C 0.867 175.818 174.900 0.086 0.000 0.983 283 G CA 0.735 45.883 45.100 0.080 0.000 0.676 283 G HN 0.882 nan 8.290 nan 0.000 0.528 284 M N 0.826 120.476 119.600 0.082 0.000 2.374 284 M HA -0.053 4.416 4.480 -0.018 0.000 0.264 284 M C 2.371 178.775 176.300 0.173 0.000 1.067 284 M CA 2.355 57.715 55.300 0.100 0.000 1.103 284 M CB -0.253 32.429 32.600 0.138 0.000 1.402 284 M HN 0.417 nan 8.290 nan 0.000 0.444 285 D N -0.173 120.315 120.400 0.147 0.000 2.265 285 D HA -0.231 4.397 4.640 -0.018 0.000 0.208 285 D C 1.051 177.372 176.300 0.035 0.000 0.977 285 D CA 1.321 55.400 54.000 0.131 0.000 0.871 285 D CB -0.780 40.036 40.800 0.027 0.000 0.925 285 D HN 0.517 nan 8.370 nan 0.000 0.485 286 E N -0.758 119.442 120.200 0.001 0.000 2.511 286 E HA 0.036 4.375 4.350 -0.018 0.000 0.196 286 E C 1.428 177.791 176.600 -0.396 0.000 1.066 286 E CA 0.001 56.319 56.400 -0.138 0.000 0.871 286 E CB -0.027 29.751 29.700 0.130 0.000 0.863 286 E HN 0.249 nan 8.360 nan 0.000 0.520 287 M N 0.815 120.234 119.600 -0.302 0.000 2.659 287 M HA -0.066 4.403 4.480 -0.018 0.000 0.243 287 M C 1.789 177.791 176.300 -0.496 0.000 1.111 287 M CA 0.990 55.970 55.300 -0.532 0.000 1.070 287 M CB -0.553 31.532 32.600 -0.858 0.000 1.525 287 M HN 0.075 nan 8.290 nan 0.000 0.517 288 K N -0.535 119.706 120.400 -0.265 0.000 2.362 288 K HA -0.144 4.164 4.320 -0.018 0.000 0.200 288 K C 0.770 177.051 176.600 -0.531 0.000 1.046 288 K CA 1.228 57.358 56.287 -0.262 0.000 0.952 288 K CB -0.388 31.891 32.500 -0.369 0.000 0.753 288 K HN 0.211 nan 8.250 nan 0.000 0.466 289 Y N 1.309 121.297 120.300 -0.519 0.000 2.471 289 Y HA 0.057 4.595 4.550 -0.019 0.000 0.286 289 Y C 0.983 176.660 175.900 -0.372 0.000 1.188 289 Y CA -0.061 57.681 58.100 -0.596 0.000 1.286 289 Y CB -0.061 37.628 38.460 -1.285 0.000 1.072 289 Y HN 0.169 nan 8.280 nan 0.000 0.517 290 D N 0.282 120.559 120.400 -0.205 0.000 2.363 290 D HA -0.044 4.585 4.640 -0.018 0.000 0.226 290 D C 1.196 177.484 176.300 -0.020 0.000 1.020 290 D CA 0.530 54.484 54.000 -0.076 0.000 0.892 290 D CB 0.053 40.766 40.800 -0.145 0.000 0.900 290 D HN 0.308 nan 8.370 nan 0.000 0.531 291 M N -2.469 117.123 119.600 -0.013 0.000 2.404 291 M HA 0.303 4.772 4.480 -0.018 0.000 0.271 291 M C 1.256 177.589 176.300 0.056 0.000 1.128 291 M CA -0.313 55.003 55.300 0.027 0.000 0.982 291 M CB -0.756 31.868 32.600 0.040 0.000 1.445 291 M HN -0.165 nan 8.290 nan 0.000 0.495 292 C N 1.299 120.649 119.300 0.082 0.000 2.432 292 C HA 0.092 4.541 4.460 -0.018 0.000 0.282 292 C C 2.746 177.777 174.990 0.069 0.000 1.388 292 C CA 1.247 60.327 59.018 0.102 0.000 1.777 292 C CB -1.590 26.258 27.740 0.180 0.000 1.882 292 C HN 0.836 nan 8.230 nan 0.000 0.520 293 G N 0.730 109.566 108.800 0.060 0.000 2.453 293 G HA2 -0.105 3.844 3.960 -0.018 0.000 0.215 293 G HA3 -0.105 3.844 3.960 -0.018 0.000 0.215 293 G C 1.920 176.830 174.900 0.017 0.000 1.201 293 G CA 1.079 46.199 45.100 0.032 0.000 0.784 293 G HN 0.580 nan 8.290 nan 0.000 0.545 294 A N 1.189 124.022 122.820 0.021 0.000 1.908 294 A HA 0.155 4.463 4.320 -0.018 0.000 0.218 294 A C 2.837 180.457 177.584 0.060 0.000 1.181 294 A CA 2.593 54.635 52.037 0.008 0.000 0.627 294 A CB -0.908 18.114 19.000 0.037 0.000 0.818 294 A HN 0.933 nan 8.150 nan 0.000 0.445 295 A N 0.257 123.131 122.820 0.090 0.000 1.908 295 A HA -0.125 4.184 4.320 -0.018 0.000 0.218 295 A C 2.519 180.115 177.584 0.020 0.000 1.181 295 A CA 2.492 54.568 52.037 0.065 0.000 0.627 295 A CB -1.003 18.006 19.000 0.015 0.000 0.818 295 A HN 1.098 nan 8.150 nan 0.000 0.445 296 S N -0.579 115.130 115.700 0.014 0.000 2.423 296 S HA -0.079 4.380 4.470 -0.018 0.000 0.231 296 S C 1.715 176.315 174.600 0.001 0.000 1.014 296 S CA 1.271 59.473 58.200 0.003 0.000 0.965 296 S CB -0.723 62.475 63.200 -0.003 0.000 0.785 296 S HN 0.239 nan 8.310 nan 0.000 0.495 297 V N 0.834 120.737 119.914 -0.019 0.000 2.307 297 V HA -0.062 4.047 4.120 -0.018 0.000 0.245 297 V C 2.242 178.312 176.094 -0.041 0.000 1.045 297 V CA 1.745 64.011 62.300 -0.056 0.000 1.024 297 V CB -1.071 30.686 31.823 -0.110 0.000 0.651 297 V HN 0.407 nan 8.190 nan 0.000 0.449 298 F N 1.616 121.495 119.950 -0.120 0.000 2.091 298 F HA -0.137 4.366 4.527 -0.041 0.000 0.299 298 F C 2.400 178.171 175.800 -0.048 0.000 1.103 298 F CA 1.837 59.742 58.000 -0.159 0.000 1.228 298 F CB -1.233 37.437 39.000 -0.551 0.000 0.984 298 F HN 0.198 nan 8.300 nan 0.000 0.477 299 G N -1.566 107.302 108.800 0.115 0.000 2.402 299 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.216 299 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.216 299 G C 1.717 176.691 174.900 0.124 0.000 1.162 299 G CA 1.387 46.586 45.100 0.166 0.000 0.777 299 G HN 0.320 nan 8.290 nan 0.000 0.539 300 T N 1.138 115.728 114.554 0.059 0.000 2.746 300 T HA -0.121 4.218 4.350 -0.018 0.000 0.267 300 T C 2.248 176.943 174.700 -0.008 0.000 1.039 300 T CA 1.190 63.300 62.100 0.017 0.000 1.142 300 T CB -0.240 68.627 68.868 -0.001 0.000 0.866 300 T HN 0.145 nan 8.240 nan 0.000 0.444 301 L N 1.615 122.839 121.223 0.003 0.000 2.042 301 L HA -0.021 4.308 4.340 -0.018 0.000 0.210 301 L C 2.498 179.325 176.870 -0.071 0.000 1.076 301 L CA 1.850 56.656 54.840 -0.058 0.000 0.749 301 L CB -0.574 41.473 42.059 -0.019 0.000 0.893 301 L HN 0.086 nan 8.230 nan 0.000 0.432 302 R N -0.429 120.119 120.500 0.080 0.000 2.091 302 R HA -0.172 4.157 4.340 -0.018 0.000 0.238 302 R C 2.152 178.438 176.300 -0.023 0.000 1.136 302 R CA 1.558 57.686 56.100 0.048 0.000 0.959 302 R CB -0.479 29.957 30.300 0.227 0.000 0.856 302 R HN 0.515 nan 8.270 nan 0.000 0.437 303 A N 0.204 123.024 122.820 0.001 0.000 1.902 303 A HA -0.094 4.215 4.320 -0.018 0.000 0.217 303 A C 2.282 179.821 177.584 -0.076 0.000 1.181 303 A CA 1.617 53.644 52.037 -0.017 0.000 0.623 303 A CB -0.561 18.439 19.000 -0.001 0.000 0.818 303 A HN 0.236 nan 8.150 nan 0.000 0.443 304 V N 0.093 119.922 119.914 -0.142 0.000 2.343 304 V HA -0.247 3.862 4.120 -0.018 0.000 0.247 304 V C 2.556 178.459 176.094 -0.319 0.000 1.051 304 V CA 1.920 64.080 62.300 -0.233 0.000 1.036 304 V CB -0.722 30.912 31.823 -0.315 0.000 0.654 304 V HN 0.564 nan 8.190 nan 0.000 0.451 305 L N -0.237 120.766 121.223 -0.367 0.000 2.046 305 L HA -0.198 4.131 4.340 -0.018 0.000 0.208 305 L C 2.582 179.391 176.870 -0.102 0.000 1.077 305 L CA 1.950 56.594 54.840 -0.327 0.000 0.747 305 L CB -0.574 41.198 42.059 -0.480 0.000 0.896 305 L HN 0.414 nan 8.230 nan 0.000 0.432 306 E N 0.689 120.851 120.200 -0.063 0.000 2.077 306 E HA -0.224 4.115 4.350 -0.018 0.000 0.193 306 E C 2.214 178.833 176.600 0.031 0.000 0.989 306 E CA 1.179 57.587 56.400 0.013 0.000 0.800 306 E CB -0.007 29.706 29.700 0.023 0.000 0.746 306 E HN 0.474 nan 8.360 nan 0.000 0.452 307 L N 0.132 121.363 121.223 0.013 0.000 2.492 307 L HA 0.022 4.351 4.340 -0.018 0.000 0.223 307 L C 0.551 177.455 176.870 0.056 0.000 1.132 307 L CA 0.267 55.134 54.840 0.044 0.000 0.850 307 L CB -0.072 41.998 42.059 0.018 0.000 0.966 307 L HN 0.180 nan 8.230 nan 0.000 0.454 308 Q N 0.891 120.722 119.800 0.052 0.000 2.452 308 Q HA -0.190 4.139 4.340 -0.018 0.000 0.318 308 Q C -0.422 175.674 176.000 0.160 0.000 1.386 308 Q CA 0.203 56.087 55.803 0.135 0.000 0.872 308 Q CB -1.684 27.133 28.738 0.131 0.000 1.151 308 Q HN 0.461 nan 8.270 nan 0.000 0.417 309 L N 1.171 122.472 121.223 0.129 0.000 2.456 309 L HA 0.147 4.476 4.340 -0.018 0.000 0.272 309 L C -1.384 175.610 176.870 0.206 0.000 1.189 309 L CA -1.523 53.387 54.840 0.116 0.000 0.846 309 L CB -0.015 42.062 42.059 0.031 0.000 1.111 309 L HN 0.038 nan 8.230 nan 0.000 0.475 310 P HA 0.137 nan 4.420 nan 0.000 0.214 310 P C -0.782 176.576 177.300 0.097 0.000 1.826 310 P CA -0.071 63.083 63.100 0.090 0.000 0.977 310 P CB 0.097 31.830 31.700 0.055 0.000 1.930 311 V N -1.246 118.763 119.914 0.159 0.000 3.040 311 V HA 0.567 4.676 4.120 -0.018 0.000 0.312 311 V C -0.575 175.625 176.094 0.177 0.000 1.115 311 V CA -1.419 61.004 62.300 0.206 0.000 0.998 311 V CB 2.202 34.163 31.823 0.231 0.000 1.042 311 V HN -0.001 nan 8.190 nan 0.000 0.433 312 N N 1.960 120.770 118.700 0.183 0.000 2.422 312 N HA 0.631 5.360 4.740 -0.018 0.000 0.266 312 N C -1.188 174.463 175.510 0.235 0.000 1.007 312 N CA -0.418 52.697 53.050 0.107 0.000 0.941 312 N CB 1.641 40.147 38.487 0.032 0.000 1.115 312 N HN 0.699 nan 8.380 nan 0.000 0.492 313 L N 3.788 125.162 121.223 0.252 0.000 2.372 313 L HA 0.494 4.823 4.340 -0.018 0.000 0.274 313 L C -1.339 175.581 176.870 0.084 0.000 0.988 313 L CA -0.743 54.233 54.840 0.225 0.000 0.833 313 L CB 1.566 43.782 42.059 0.262 0.000 1.236 313 L HN 0.204 nan 8.230 nan 0.000 0.410 314 V N 4.503 124.387 119.914 -0.050 0.000 2.370 314 V HA 0.431 4.540 4.120 -0.018 0.000 0.283 314 V C -0.386 175.605 176.094 -0.171 0.000 1.023 314 V CA -0.482 61.679 62.300 -0.231 0.000 0.857 314 V CB 1.371 32.801 31.823 -0.655 0.000 0.985 314 V HN 0.872 nan 8.190 nan 0.000 0.443 315 C N 6.539 125.757 119.300 -0.137 0.000 2.329 315 C HA 0.684 5.133 4.460 -0.018 0.000 0.329 315 C C -0.005 174.917 174.990 -0.112 0.000 1.275 315 C CA -0.842 58.105 59.018 -0.118 0.000 1.726 315 C CB 0.160 27.816 27.740 -0.141 0.000 2.291 315 C HN 0.722 nan 8.230 nan 0.000 0.514 316 L N 4.432 125.613 121.223 -0.070 0.000 2.343 316 L HA 0.537 4.866 4.340 -0.018 0.000 0.278 316 L C -0.673 176.177 176.870 -0.034 0.000 0.996 316 L CA -0.280 54.552 54.840 -0.014 0.000 0.831 316 L CB 0.827 42.938 42.059 0.086 0.000 1.232 316 L HN 0.518 nan 8.230 nan 0.000 0.413 317 L N 3.603 124.794 121.223 -0.054 0.000 2.276 317 L HA 0.606 4.935 4.340 -0.018 0.000 0.286 317 L C 0.377 177.272 176.870 0.043 0.000 1.024 317 L CA -0.502 54.307 54.840 -0.052 0.000 0.826 317 L CB 1.642 43.621 42.059 -0.134 0.000 1.211 317 L HN 0.664 nan 8.230 nan 0.000 0.422 318 A N 3.545 126.375 122.820 0.016 0.000 2.506 318 A HA 0.515 4.824 4.320 -0.018 0.000 0.320 318 A C -0.275 177.289 177.584 -0.034 0.000 1.424 318 A CA -0.313 51.709 52.037 -0.024 0.000 1.044 318 A CB -0.132 18.662 19.000 -0.343 0.000 1.140 318 A HN 0.766 nan 8.150 nan 0.000 0.538 319 C N 2.242 121.673 119.300 0.219 0.000 2.351 319 C HA 0.943 5.392 4.460 -0.018 0.000 0.326 319 C C 0.670 175.807 174.990 0.244 0.000 1.272 319 C CA 0.085 59.206 59.018 0.171 0.000 1.650 319 C CB 0.321 28.168 27.740 0.179 0.000 2.257 319 C HN 1.107 nan 8.230 nan 0.000 0.505 320 A N 2.314 125.219 122.820 0.141 0.000 2.564 320 A HA 0.831 5.140 4.320 -0.018 0.000 0.291 320 A C -1.603 176.031 177.584 0.084 0.000 1.102 320 A CA -0.470 51.650 52.037 0.139 0.000 0.660 320 A CB 1.187 20.276 19.000 0.149 0.000 1.283 320 A HN 0.796 nan 8.150 nan 0.000 0.430 321 E N 0.734 120.976 120.200 0.071 0.000 2.216 321 E HA 0.370 4.709 4.350 -0.018 0.000 0.260 321 E C -1.384 175.246 176.600 0.051 0.000 0.880 321 E CA -0.593 55.853 56.400 0.077 0.000 0.765 321 E CB 1.011 30.768 29.700 0.096 0.000 1.174 321 E HN 0.540 nan 8.360 nan 0.000 0.417 322 N N 5.619 124.341 118.700 0.037 0.000 2.469 322 N HA 0.199 4.928 4.740 -0.018 0.000 0.239 322 N C -1.174 174.360 175.510 0.040 0.000 1.053 322 N CA -0.032 53.024 53.050 0.010 0.000 0.937 322 N CB 0.396 38.863 38.487 -0.034 0.000 1.163 322 N HN 0.478 nan 8.380 nan 0.000 0.509 323 M N 3.315 122.934 119.600 0.033 0.000 2.591 323 M HA 0.506 4.975 4.480 -0.018 0.000 0.306 323 M C -2.479 173.833 176.300 0.019 0.000 1.190 323 M CA -2.147 53.178 55.300 0.043 0.000 0.889 323 M CB 1.871 34.492 32.600 0.034 0.000 1.728 323 M HN 0.287 nan 8.290 nan 0.000 0.458 324 P HA 0.460 nan 4.420 nan 0.000 0.288 324 P C -0.943 176.361 177.300 0.005 0.000 1.267 324 P CA -0.122 62.984 63.100 0.011 0.000 0.815 324 P CB 1.394 33.102 31.700 0.014 0.000 0.989 325 S N 0.178 115.879 115.700 0.001 0.000 2.669 325 S HA 0.460 4.918 4.470 -0.018 0.000 0.266 325 S C 0.898 175.498 174.600 -0.000 0.000 1.149 325 S CA -0.182 58.017 58.200 -0.001 0.000 0.842 325 S CB 0.270 63.467 63.200 -0.005 0.000 1.160 325 S HN 0.401 nan 8.310 nan 0.000 0.487 326 G N -0.526 108.274 108.800 -0.000 0.000 2.848 326 G HA2 0.392 4.341 3.960 -0.018 0.000 0.208 326 G HA3 0.392 4.341 3.960 -0.018 0.000 0.208 326 G C 0.825 175.728 174.900 0.004 0.000 1.152 326 G CA 0.427 45.529 45.100 0.002 0.000 0.789 326 G HN 1.445 nan 8.290 nan 0.000 0.531 327 G N -0.584 108.218 108.800 0.002 0.000 3.596 327 G HA2 0.518 4.467 3.960 -0.018 0.000 0.274 327 G HA3 0.518 4.467 3.960 -0.018 0.000 0.274 327 G C 0.525 175.425 174.900 -0.001 0.000 1.007 327 G CA 0.602 45.705 45.100 0.006 0.000 0.825 327 G HN 0.547 nan 8.290 nan 0.000 0.508 328 A N 0.289 123.107 122.820 -0.004 0.000 2.366 328 A HA 0.604 4.913 4.320 -0.018 0.000 0.249 328 A C 0.801 178.385 177.584 0.000 0.000 1.084 328 A CA 0.043 52.074 52.037 -0.010 0.000 0.794 328 A CB 0.117 19.112 19.000 -0.007 0.000 1.034 328 A HN 0.141 nan 8.150 nan 0.000 0.491 329 T N 1.700 116.253 114.554 -0.002 0.000 2.946 329 T HA 0.247 4.586 4.350 -0.018 0.000 0.311 329 T C 0.464 175.170 174.700 0.010 0.000 1.063 329 T CA 0.715 62.822 62.100 0.013 0.000 1.139 329 T CB -0.050 68.826 68.868 0.014 0.000 0.994 329 T HN 0.599 nan 8.240 nan 0.000 0.547 330 R N 3.212 123.721 120.500 0.015 0.000 2.668 330 R HA 0.409 4.738 4.340 -0.018 0.000 0.279 330 R C -2.581 173.727 176.300 0.013 0.000 0.976 330 R CA -2.144 53.963 56.100 0.011 0.000 0.978 330 R CB 0.551 30.856 30.300 0.009 0.000 1.133 330 R HN 0.334 nan 8.270 nan 0.000 0.484 331 P HA -0.026 nan 4.420 nan 0.000 0.264 331 P C 0.525 177.836 177.300 0.019 0.000 1.193 331 P CA 1.129 64.239 63.100 0.016 0.000 0.763 331 P CB 0.735 32.443 31.700 0.015 0.000 0.810 332 G N 2.405 111.223 108.800 0.030 0.000 2.213 332 G HA2 -0.189 3.760 3.960 -0.018 0.000 0.236 332 G HA3 -0.189 3.760 3.960 -0.018 0.000 0.236 332 G C 0.026 174.934 174.900 0.013 0.000 0.991 332 G CA -0.312 44.801 45.100 0.022 0.000 0.629 332 G HN 0.469 nan 8.290 nan 0.000 0.517 333 D N 0.464 120.878 120.400 0.023 0.000 2.423 333 D HA 0.477 5.106 4.640 -0.018 0.000 0.238 333 D C 0.767 177.097 176.300 0.050 0.000 1.142 333 D CA 0.505 54.523 54.000 0.030 0.000 0.884 333 D CB 0.776 41.601 40.800 0.041 0.000 1.199 333 D HN 0.382 nan 8.370 nan 0.000 0.438 334 I N 1.645 122.244 120.570 0.049 0.000 2.436 334 I HA 0.283 4.442 4.170 -0.018 0.000 0.289 334 I C -0.128 176.036 176.117 0.079 0.000 1.010 334 I CA -0.970 60.374 61.300 0.074 0.000 1.098 334 I CB 1.727 39.768 38.000 0.067 0.000 1.266 334 I HN 0.077 nan 8.210 nan 0.000 0.434 335 V N 1.475 121.450 119.914 0.101 0.000 2.960 335 V HA 0.643 4.752 4.120 -0.018 0.000 0.315 335 V C -0.208 175.951 176.094 0.108 0.000 1.087 335 V CA -0.446 61.917 62.300 0.104 0.000 0.982 335 V CB 1.851 33.750 31.823 0.126 0.000 1.039 335 V HN 0.654 nan 8.190 nan 0.000 0.437 336 T N 3.053 117.663 114.554 0.093 0.000 2.733 336 T HA 0.497 4.836 4.350 -0.018 0.000 0.294 336 T C 0.477 175.244 174.700 0.111 0.000 0.956 336 T CA 0.234 62.388 62.100 0.090 0.000 0.987 336 T CB 0.577 69.481 68.868 0.059 0.000 0.920 336 T HN 1.235 nan 8.240 nan 0.000 0.470 337 T N 1.498 116.140 114.554 0.146 0.000 2.766 337 T HA 0.219 4.558 4.350 -0.018 0.000 0.295 337 T C 1.670 176.459 174.700 0.148 0.000 1.024 337 T CA -0.742 61.464 62.100 0.176 0.000 1.018 337 T CB 0.531 69.570 68.868 0.285 0.000 1.002 337 T HN 0.568 nan 8.240 nan 0.000 0.532 338 M N 1.346 121.040 119.600 0.156 0.000 2.149 338 M HA -0.153 4.316 4.480 -0.018 0.000 0.261 338 M C 2.280 178.648 176.300 0.113 0.000 1.064 338 M CA 2.320 57.699 55.300 0.131 0.000 1.102 338 M CB -0.515 32.181 32.600 0.159 0.000 1.369 338 M HN 0.920 nan 8.290 nan 0.000 0.408 339 S N -0.996 114.792 115.700 0.148 0.000 2.474 339 S HA 0.065 4.524 4.470 -0.018 0.000 0.235 339 S C 1.584 176.201 174.600 0.029 0.000 0.997 339 S CA 0.993 59.242 58.200 0.082 0.000 0.949 339 S CB -0.469 62.778 63.200 0.079 0.000 0.766 339 S HN 0.820 nan 8.310 nan 0.000 0.517 340 G N 0.175 109.007 108.800 0.052 0.000 2.234 340 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.235 340 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.235 340 G C -0.065 174.846 174.900 0.019 0.000 0.997 340 G CA 0.067 45.182 45.100 0.025 0.000 0.623 340 G HN 0.614 nan 8.290 nan 0.000 0.514 341 Q N 1.760 121.564 119.800 0.008 0.000 2.364 341 Q HA 0.453 4.782 4.340 -0.018 0.000 0.267 341 Q C 0.736 176.780 176.000 0.073 0.000 0.999 341 Q CA 0.834 56.629 55.803 -0.014 0.000 0.886 341 Q CB 0.660 29.313 28.738 -0.142 0.000 1.243 341 Q HN 0.554 nan 8.270 nan 0.000 0.415 342 T N -1.631 112.960 114.554 0.061 0.000 2.907 342 T HA 0.597 4.936 4.350 -0.018 0.000 0.284 342 T C -0.244 174.539 174.700 0.138 0.000 1.004 342 T CA -0.829 61.331 62.100 0.100 0.000 1.063 342 T CB 1.131 70.049 68.868 0.083 0.000 0.992 342 T HN 0.265 nan 8.240 nan 0.000 0.483 343 V N 2.255 122.275 119.914 0.176 0.000 2.531 343 V HA 0.413 4.522 4.120 -0.018 0.000 0.301 343 V C -0.019 176.187 176.094 0.186 0.000 1.034 343 V CA -0.927 61.511 62.300 0.230 0.000 0.865 343 V CB 1.602 33.622 31.823 0.329 0.000 0.995 343 V HN 1.057 nan 8.190 nan 0.000 0.424 344 E N 4.567 124.878 120.200 0.185 0.000 2.152 344 E HA 0.372 4.711 4.350 -0.018 0.000 0.285 344 E C -0.708 175.970 176.600 0.130 0.000 1.043 344 E CA -0.471 56.022 56.400 0.156 0.000 0.839 344 E CB 0.830 30.642 29.700 0.186 0.000 1.069 344 E HN 0.641 nan 8.360 nan 0.000 0.399 345 I N 7.257 127.884 120.570 0.094 0.000 2.241 345 I HA 0.010 4.169 4.170 -0.018 0.000 0.294 345 I C 1.072 177.215 176.117 0.043 0.000 1.145 345 I CA -0.098 61.235 61.300 0.055 0.000 1.261 345 I CB 0.348 38.374 38.000 0.043 0.000 1.475 345 I HN 0.653 nan 8.210 nan 0.000 0.533 346 L N 3.944 125.193 121.223 0.043 0.000 2.156 346 L HA -0.010 4.319 4.340 -0.018 0.000 0.208 346 L C 0.990 177.870 176.870 0.018 0.000 1.095 346 L CA 1.000 55.865 54.840 0.042 0.000 0.770 346 L CB -0.230 41.860 42.059 0.051 0.000 0.914 346 L HN 0.617 nan 8.230 nan 0.000 0.439 347 N N -1.004 117.694 118.700 -0.004 0.000 2.454 347 N HA 0.052 4.781 4.740 -0.018 0.000 0.291 347 N C 0.537 176.028 175.510 -0.032 0.000 1.079 347 N CA 0.128 53.168 53.050 -0.016 0.000 0.893 347 N CB 1.741 40.215 38.487 -0.021 0.000 1.512 347 N HN -0.069 nan 8.380 nan 0.000 0.497 348 T N -0.842 113.697 114.554 -0.024 0.000 3.118 348 T HA -0.027 4.311 4.350 -0.018 0.000 0.260 348 T C 0.853 175.526 174.700 -0.045 0.000 1.139 348 T CA 0.707 62.789 62.100 -0.030 0.000 1.085 348 T CB 0.088 68.945 68.868 -0.017 0.000 0.934 348 T HN 0.330 nan 8.240 nan 0.000 0.518 349 D N 1.436 121.808 120.400 -0.048 0.000 2.339 349 D HA 0.274 4.902 4.640 -0.018 0.000 0.217 349 D C 1.005 177.260 176.300 -0.075 0.000 1.050 349 D CA -0.010 53.955 54.000 -0.058 0.000 0.856 349 D CB -0.204 40.568 40.800 -0.045 0.000 0.922 349 D HN 0.529 nan 8.370 nan 0.000 0.518 350 A N 1.119 123.884 122.820 -0.092 0.000 3.215 350 A HA 0.171 4.480 4.320 -0.018 0.000 0.269 350 A C 1.341 178.825 177.584 -0.167 0.000 1.517 350 A CA -0.361 51.594 52.037 -0.136 0.000 1.221 350 A CB -0.205 18.695 19.000 -0.166 0.000 1.160 350 A HN 0.184 nan 8.150 nan 0.000 0.620 351 E N 0.386 120.509 120.200 -0.129 0.000 2.251 351 E HA -0.008 4.331 4.350 -0.018 0.000 0.194 351 E C 1.543 178.057 176.600 -0.145 0.000 0.964 351 E CA 1.154 57.480 56.400 -0.124 0.000 0.868 351 E CB -0.936 28.709 29.700 -0.092 0.000 0.828 351 E HN 0.370 nan 8.360 nan 0.000 0.481 352 G N 2.988 111.709 108.800 -0.131 0.000 2.446 352 G HA2 -0.359 3.590 3.960 -0.018 0.000 0.217 352 G HA3 -0.359 3.590 3.960 -0.018 0.000 0.217 352 G C 1.884 176.699 174.900 -0.142 0.000 1.168 352 G CA 1.535 46.561 45.100 -0.123 0.000 0.771 352 G HN 0.459 nan 8.290 nan 0.000 0.551 353 R N 0.258 120.657 120.500 -0.169 0.000 2.189 353 R HA 0.148 4.476 4.340 -0.018 0.000 0.223 353 R C 2.238 178.461 176.300 -0.129 0.000 1.092 353 R CA 0.960 56.960 56.100 -0.167 0.000 0.989 353 R CB -0.549 29.543 30.300 -0.346 0.000 0.876 353 R HN 0.399 nan 8.270 nan 0.000 0.457 354 L N 1.545 122.662 121.223 -0.177 0.000 2.072 354 L HA -0.080 4.249 4.340 -0.018 0.000 0.205 354 L C 2.698 179.479 176.870 -0.149 0.000 1.079 354 L CA 0.995 55.776 54.840 -0.099 0.000 0.752 354 L CB -0.446 41.568 42.059 -0.075 0.000 0.906 354 L HN 0.148 nan 8.230 nan 0.000 0.436 355 V N -2.631 117.111 119.914 -0.288 0.000 2.548 355 V HA -0.165 3.944 4.120 -0.018 0.000 0.249 355 V C 2.200 178.015 176.094 -0.465 0.000 1.055 355 V CA 1.115 63.023 62.300 -0.652 0.000 1.065 355 V CB -0.580 30.615 31.823 -1.047 0.000 0.681 355 V HN 0.314 nan 8.190 nan 0.000 0.462 356 L N 0.979 122.047 121.223 -0.259 0.000 2.056 356 L HA -0.145 4.184 4.340 -0.018 0.000 0.207 356 L C 3.069 179.864 176.870 -0.126 0.000 1.078 356 L CA 1.850 56.611 54.840 -0.132 0.000 0.749 356 L CB -0.831 41.203 42.059 -0.042 0.000 0.901 356 L HN 0.701 nan 8.230 nan 0.000 0.433 357 C N -1.304 117.845 119.300 -0.251 0.000 2.425 357 C HA -0.125 4.324 4.460 -0.018 0.000 0.277 357 C C 2.236 177.018 174.990 -0.347 0.000 1.280 357 C CA 0.461 59.101 59.018 -0.631 0.000 1.744 357 C CB -0.831 26.001 27.740 -1.514 0.000 1.989 357 C HN 0.469 nan 8.230 nan 0.000 0.491 358 D N 0.861 121.189 120.400 -0.120 0.000 2.183 358 D HA -0.035 4.594 4.640 -0.018 0.000 0.203 358 D C 2.373 178.800 176.300 0.213 0.000 0.969 358 D CA 1.853 55.919 54.000 0.109 0.000 0.842 358 D CB -0.407 40.533 40.800 0.233 0.000 0.957 358 D HN 0.584 nan 8.370 nan 0.000 0.484 359 T N 0.897 115.559 114.554 0.180 0.000 2.904 359 T HA 0.006 4.345 4.350 -0.018 0.000 0.267 359 T C 2.222 177.087 174.700 0.275 0.000 1.059 359 T CA 0.296 62.542 62.100 0.242 0.000 1.137 359 T CB -0.038 68.921 68.868 0.152 0.000 0.879 359 T HN 0.117 nan 8.240 nan 0.000 0.467 360 L N 0.871 122.215 121.223 0.202 0.000 2.046 360 L HA -0.126 4.203 4.340 -0.018 0.000 0.208 360 L C 2.892 179.961 176.870 0.332 0.000 1.077 360 L CA 1.184 56.190 54.840 0.277 0.000 0.747 360 L CB -1.047 41.115 42.059 0.171 0.000 0.896 360 L HN 0.277 nan 8.230 nan 0.000 0.432 361 T N -1.419 113.293 114.554 0.263 0.000 2.746 361 T HA -0.264 4.075 4.350 -0.018 0.000 0.267 361 T C 1.703 176.549 174.700 0.244 0.000 1.039 361 T CA 1.391 63.632 62.100 0.234 0.000 1.142 361 T CB -0.412 68.587 68.868 0.217 0.000 0.866 361 T HN 0.297 nan 8.240 nan 0.000 0.444 362 Y N 2.033 122.437 120.300 0.173 0.000 2.207 362 Y HA -0.104 4.434 4.550 -0.020 0.000 0.287 362 Y C 2.478 178.498 175.900 0.199 0.000 1.156 362 Y CA 0.913 59.108 58.100 0.157 0.000 1.182 362 Y CB -0.545 38.026 38.460 0.185 0.000 0.979 362 Y HN 0.201 nan 8.280 nan 0.000 0.521 363 A N 0.058 123.118 122.820 0.399 0.000 2.125 363 A HA -0.195 4.114 4.320 -0.018 0.000 0.219 363 A C 1.981 179.748 177.584 0.304 0.000 1.156 363 A CA 1.639 53.926 52.037 0.418 0.000 0.671 363 A CB -0.654 18.509 19.000 0.272 0.000 0.794 363 A HN 0.669 nan 8.150 nan 0.000 0.459 364 E N -0.102 120.255 120.200 0.262 0.000 2.160 364 E HA -0.251 4.088 4.350 -0.018 0.000 0.195 364 E C 2.162 178.765 176.600 0.006 0.000 0.991 364 E CA 1.302 57.835 56.400 0.221 0.000 0.810 364 E CB -0.249 29.528 29.700 0.128 0.000 0.742 364 E HN 0.842 nan 8.360 nan 0.000 0.466 365 R N 0.444 120.798 120.500 -0.243 0.000 2.193 365 R HA -0.120 4.209 4.340 -0.018 0.000 0.229 365 R C 1.381 177.405 176.300 -0.460 0.000 1.110 365 R CA 1.249 57.079 56.100 -0.451 0.000 0.988 365 R CB -0.436 29.421 30.300 -0.739 0.000 0.871 365 R HN 0.125 nan 8.270 nan 0.000 0.458 366 F N 1.440 121.360 119.950 -0.050 0.000 2.780 366 F HA 0.222 4.742 4.527 -0.012 0.000 0.299 366 F C 0.315 176.097 175.800 -0.029 0.000 1.146 366 F CA -0.023 57.956 58.000 -0.036 0.000 1.428 366 F CB 0.159 39.143 39.000 -0.028 0.000 1.115 366 F HN -0.163 nan 8.300 nan 0.000 0.583 367 K N 0.158 120.619 120.400 0.103 0.000 3.451 367 K HA -0.172 4.137 4.320 -0.018 0.000 0.273 367 K C -2.706 173.931 176.600 0.062 0.000 0.944 367 K CA 0.191 56.525 56.287 0.078 0.000 0.734 367 K CB -2.009 30.512 32.500 0.035 0.000 1.437 367 K HN 0.243 nan 8.250 nan 0.000 0.454 368 P HA 0.042 nan 4.420 nan 0.000 0.276 368 P C 0.621 177.884 177.300 -0.061 0.000 1.244 368 P CA -0.246 62.830 63.100 -0.040 0.000 0.801 368 P CB 0.604 32.238 31.700 -0.110 0.000 1.006 369 Q N 0.671 120.365 119.800 -0.176 0.000 2.408 369 Q HA 0.406 4.735 4.340 -0.018 0.000 0.205 369 Q C -0.000 175.967 176.000 -0.054 0.000 0.919 369 Q CA -0.007 55.707 55.803 -0.149 0.000 0.932 369 Q CB 0.353 28.927 28.738 -0.274 0.000 1.058 369 Q HN 0.428 nan 8.270 nan 0.000 0.517 370 A N 0.359 123.148 122.820 -0.051 0.000 2.577 370 A HA 0.587 4.896 4.320 -0.018 0.000 0.297 370 A C -1.521 176.084 177.584 0.034 0.000 1.060 370 A CA -0.613 51.487 52.037 0.106 0.000 0.697 370 A CB 2.142 21.346 19.000 0.341 0.000 1.281 370 A HN 0.051 nan 8.150 nan 0.000 0.402 371 V N 2.867 122.793 119.914 0.020 0.000 2.483 371 V HA 0.531 4.640 4.120 -0.018 0.000 0.297 371 V C -0.695 175.464 176.094 0.110 0.000 1.027 371 V CA -0.151 62.136 62.300 -0.021 0.000 0.855 371 V CB 1.417 33.048 31.823 -0.320 0.000 0.995 371 V HN 0.715 nan 8.190 nan 0.000 0.424 372 I N 4.887 125.486 120.570 0.049 0.000 2.418 372 I HA 0.447 4.606 4.170 -0.018 0.000 0.287 372 I C -0.943 175.202 176.117 0.046 0.000 1.008 372 I CA -0.563 60.713 61.300 -0.040 0.000 1.104 372 I CB 2.076 39.987 38.000 -0.149 0.000 1.264 372 I HN 0.704 nan 8.210 nan 0.000 0.438 373 D N 7.243 127.706 120.400 0.105 0.000 2.168 373 D HA 0.618 5.247 4.640 -0.018 0.000 0.246 373 D C -0.719 175.643 176.300 0.103 0.000 1.050 373 D CA -0.356 53.754 54.000 0.183 0.000 0.857 373 D CB 1.883 42.910 40.800 0.377 0.000 1.169 373 D HN 0.206 nan 8.370 nan 0.000 0.453 374 I N 1.022 121.633 120.570 0.069 0.000 2.466 374 I HA 0.679 4.838 4.170 -0.018 0.000 0.289 374 I C -0.489 175.656 176.117 0.047 0.000 1.026 374 I CA -0.533 60.774 61.300 0.012 0.000 1.078 374 I CB 1.930 39.917 38.000 -0.021 0.000 1.249 374 I HN 0.706 nan 8.210 nan 0.000 0.429 375 A N 2.647 125.494 122.820 0.046 0.000 2.547 375 A HA 0.685 4.994 4.320 -0.018 0.000 0.297 375 A C -0.273 177.348 177.584 0.062 0.000 1.056 375 A CA -0.680 51.404 52.037 0.077 0.000 0.688 375 A CB 1.230 20.320 19.000 0.151 0.000 1.282 375 A HN 0.666 nan 8.150 nan 0.000 0.400 376 T N 1.139 115.744 114.554 0.086 0.000 4.104 376 T HA 0.319 4.657 4.350 -0.018 0.000 0.285 376 T C 0.642 175.394 174.700 0.087 0.000 1.346 376 T CA -0.003 62.167 62.100 0.117 0.000 1.158 376 T CB -0.313 68.712 68.868 0.261 0.000 1.290 376 T HN 0.524 nan 8.240 nan 0.000 0.975 377 L N 2.539 123.801 121.223 0.065 0.000 2.253 377 L HA 0.327 4.656 4.340 -0.018 0.000 0.205 377 L C 1.088 177.978 176.870 0.033 0.000 1.078 377 L CA 1.049 55.928 54.840 0.065 0.000 0.805 377 L CB 0.250 42.397 42.059 0.147 0.000 0.963 377 L HN 0.820 nan 8.230 nan 0.000 0.459 378 T N -4.721 109.845 114.554 0.020 0.000 2.921 378 T HA 0.487 4.826 4.350 -0.018 0.000 0.297 378 T C 0.946 175.633 174.700 -0.022 0.000 1.013 378 T CA -0.311 61.789 62.100 0.000 0.000 0.990 378 T CB 1.357 70.228 68.868 0.005 0.000 1.023 378 T HN 0.096 nan 8.240 nan 0.000 0.447 379 G N 1.395 110.183 108.800 -0.020 0.000 2.462 379 G HA2 -0.023 3.926 3.960 -0.018 0.000 0.220 379 G HA3 -0.023 3.926 3.960 -0.018 0.000 0.220 379 G C 1.586 176.460 174.900 -0.044 0.000 1.121 379 G CA 0.745 45.825 45.100 -0.034 0.000 0.758 379 G HN 1.184 nan 8.290 nan 0.000 0.559 380 A N -0.301 122.500 122.820 -0.032 0.000 2.019 380 A HA -0.087 4.222 4.320 -0.018 0.000 0.219 380 A C 2.500 180.056 177.584 -0.046 0.000 1.164 380 A CA 1.626 53.643 52.037 -0.033 0.000 0.644 380 A CB -1.017 17.969 19.000 -0.023 0.000 0.805 380 A HN 0.467 nan 8.150 nan 0.000 0.449 381 C N -0.471 118.797 119.300 -0.053 0.000 2.435 381 C HA -0.019 4.429 4.460 -0.018 0.000 0.279 381 C C 2.528 177.462 174.990 -0.093 0.000 1.321 381 C CA 0.957 59.934 59.018 -0.068 0.000 1.752 381 C CB -1.355 26.341 27.740 -0.073 0.000 1.959 381 C HN 0.617 nan 8.230 nan 0.000 0.500 382 I N 0.080 120.585 120.570 -0.109 0.000 2.315 382 I HA -0.121 4.038 4.170 -0.018 0.000 0.248 382 I C 2.419 178.474 176.117 -0.103 0.000 1.117 382 I CA 1.157 62.376 61.300 -0.134 0.000 1.404 382 I CB -0.583 37.322 38.000 -0.159 0.000 1.071 382 I HN 0.124 nan 8.210 nan 0.000 0.419 383 V N 1.252 121.120 119.914 -0.077 0.000 2.407 383 V HA -0.269 3.840 4.120 -0.018 0.000 0.248 383 V C 2.720 178.778 176.094 -0.060 0.000 1.055 383 V CA 2.063 64.327 62.300 -0.060 0.000 1.049 383 V CB -0.903 30.894 31.823 -0.043 0.000 0.662 383 V HN 0.492 nan 8.190 nan 0.000 0.455 384 A N -0.946 121.837 122.820 -0.061 0.000 1.874 384 A HA 0.053 4.362 4.320 -0.018 0.000 0.214 384 A C 1.969 179.505 177.584 -0.080 0.000 1.189 384 A CA 1.482 53.484 52.037 -0.059 0.000 0.615 384 A CB -0.152 18.821 19.000 -0.045 0.000 0.830 384 A HN 0.501 nan 8.150 nan 0.000 0.443 385 L N -2.290 118.880 121.223 -0.089 0.000 3.086 385 L HA 0.372 4.701 4.340 -0.018 0.000 0.274 385 L C 1.223 178.029 176.870 -0.107 0.000 1.184 385 L CA 0.128 54.907 54.840 -0.103 0.000 1.002 385 L CB 0.349 42.361 42.059 -0.080 0.000 1.383 385 L HN 0.628 nan 8.230 nan 0.000 0.582 386 G N 1.434 110.160 108.800 -0.123 0.000 2.569 386 G HA2 -0.379 3.570 3.960 -0.018 0.000 0.259 386 G HA3 -0.379 3.570 3.960 -0.018 0.000 0.259 386 G C 0.717 175.472 174.900 -0.240 0.000 1.263 386 G CA 0.349 45.353 45.100 -0.159 0.000 0.928 386 G HN 0.377 nan 8.290 nan 0.000 0.572 387 S N -1.201 114.276 115.700 -0.372 0.000 2.548 387 S HA 0.160 4.619 4.470 -0.018 0.000 0.215 387 S C 1.429 175.712 174.600 -0.527 0.000 0.976 387 S CA 1.247 59.149 58.200 -0.497 0.000 0.908 387 S CB -0.061 62.788 63.200 -0.584 0.000 0.781 387 S HN 0.719 nan 8.310 nan 0.000 0.519 388 H N 1.126 120.120 119.070 -0.126 0.000 2.553 388 H HA 0.298 4.843 4.556 -0.019 0.000 0.276 388 H C -0.118 175.158 175.328 -0.087 0.000 0.979 388 H CA 0.751 56.738 56.048 -0.103 0.000 1.268 388 H CB 0.449 30.152 29.762 -0.097 0.000 1.450 388 H HN 0.363 nan 8.280 nan 0.000 0.527 389 T N 1.177 115.725 114.554 -0.009 0.000 2.928 389 T HA 0.238 4.577 4.350 -0.018 0.000 0.296 389 T C -0.021 174.660 174.700 -0.031 0.000 1.000 389 T CA -0.596 61.505 62.100 0.002 0.000 0.989 389 T CB 2.635 71.508 68.868 0.009 0.000 1.005 389 T HN -0.077 nan 8.240 nan 0.000 0.442 390 T N 2.565 117.101 114.554 -0.030 0.000 2.907 390 T HA 0.480 4.819 4.350 -0.018 0.000 0.298 390 T C 0.976 175.647 174.700 -0.047 0.000 1.017 390 T CA -0.392 61.668 62.100 -0.067 0.000 1.118 390 T CB 0.725 69.543 68.868 -0.083 0.000 0.948 390 T HN 0.740 nan 8.240 nan 0.000 0.531 391 G N 1.679 110.427 108.800 -0.088 0.000 2.390 391 G HA2 0.507 4.456 3.960 -0.018 0.000 0.270 391 G HA3 0.507 4.456 3.960 -0.018 0.000 0.270 391 G C -1.054 173.748 174.900 -0.164 0.000 1.211 391 G CA -0.324 44.727 45.100 -0.082 0.000 0.842 391 G HN 0.581 nan 8.290 nan 0.000 0.519 392 L N 2.233 123.371 121.223 -0.142 0.000 2.410 392 L HA 0.849 5.178 4.340 -0.018 0.000 0.270 392 L C -0.469 176.284 176.870 -0.195 0.000 0.983 392 L CA -0.702 54.012 54.840 -0.211 0.000 0.822 392 L CB 1.969 43.915 42.059 -0.189 0.000 1.285 392 L HN 0.585 nan 8.230 nan 0.000 0.409 393 M N 3.281 122.744 119.600 -0.228 0.000 2.631 393 M HA 0.927 5.396 4.480 -0.018 0.000 0.288 393 M C -0.131 175.956 176.300 -0.356 0.000 1.260 393 M CA -0.306 54.880 55.300 -0.190 0.000 0.842 393 M CB 2.571 35.150 32.600 -0.035 0.000 1.743 393 M HN 0.744 nan 8.290 nan 0.000 0.461 394 G N 0.343 108.982 108.800 -0.268 0.000 2.488 394 G HA2 0.346 4.295 3.960 -0.018 0.000 0.301 394 G HA3 0.346 4.295 3.960 -0.018 0.000 0.301 394 G C -1.254 173.680 174.900 0.058 0.000 1.339 394 G CA -0.584 44.297 45.100 -0.364 0.000 0.803 394 G HN 0.782 nan 8.290 nan 0.000 0.482 395 N N -1.001 117.847 118.700 0.246 0.000 2.184 395 N HA 0.179 4.908 4.740 -0.018 0.000 0.206 395 N C -0.123 175.494 175.510 0.179 0.000 1.151 395 N CA -0.329 52.897 53.050 0.293 0.000 0.878 395 N CB 0.698 39.427 38.487 0.404 0.000 1.014 395 N HN 0.331 nan 8.380 nan 0.000 0.512 396 N N 0.057 118.830 118.700 0.122 0.000 2.410 396 N HA 0.256 4.985 4.740 -0.018 0.000 0.287 396 N C -0.500 175.037 175.510 0.045 0.000 1.044 396 N CA -0.376 52.730 53.050 0.092 0.000 0.881 396 N CB 1.758 40.312 38.487 0.113 0.000 1.405 396 N HN -0.172 nan 8.380 nan 0.000 0.490 397 D N 1.451 121.875 120.400 0.040 0.000 2.149 397 D HA -0.088 4.541 4.640 -0.018 0.000 0.201 397 D C 0.504 176.811 176.300 0.013 0.000 0.972 397 D CA 1.072 55.081 54.000 0.015 0.000 0.835 397 D CB 0.285 41.097 40.800 0.021 0.000 0.966 397 D HN 0.601 nan 8.370 nan 0.000 0.476 398 D N 0.235 120.656 120.400 0.035 0.000 2.117 398 D HA -0.114 4.515 4.640 -0.018 0.000 0.197 398 D C 2.093 178.427 176.300 0.056 0.000 0.987 398 D CA 0.317 54.344 54.000 0.046 0.000 0.829 398 D CB -0.240 40.598 40.800 0.063 0.000 0.961 398 D HN 0.126 nan 8.370 nan 0.000 0.460 399 L N 0.448 121.707 121.223 0.060 0.000 2.056 399 L HA -0.099 4.230 4.340 -0.018 0.000 0.207 399 L C 2.139 178.992 176.870 -0.027 0.000 1.078 399 L CA 1.295 56.170 54.840 0.059 0.000 0.749 399 L CB -0.534 41.553 42.059 0.047 0.000 0.901 399 L HN -0.121 nan 8.230 nan 0.000 0.433 400 V N 0.264 120.142 119.914 -0.060 0.000 2.343 400 V HA -0.218 3.891 4.120 -0.018 0.000 0.247 400 V C 2.603 178.643 176.094 -0.090 0.000 1.051 400 V CA 1.824 64.056 62.300 -0.112 0.000 1.036 400 V CB -1.553 30.197 31.823 -0.121 0.000 0.654 400 V HN 0.641 nan 8.190 nan 0.000 0.451 401 G N -1.437 107.333 108.800 -0.051 0.000 2.408 401 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.217 401 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.217 401 G C 1.491 176.387 174.900 -0.006 0.000 1.150 401 G CA 0.626 45.701 45.100 -0.042 0.000 0.776 401 G HN 0.535 nan 8.290 nan 0.000 0.542 402 Q N -0.357 119.468 119.800 0.042 0.000 2.084 402 Q HA 0.047 4.375 4.340 -0.018 0.000 0.202 402 Q C 2.619 178.687 176.000 0.112 0.000 0.978 402 Q CA 0.858 56.731 55.803 0.115 0.000 0.844 402 Q CB -0.214 28.675 28.738 0.251 0.000 0.898 402 Q HN 0.441 nan 8.270 nan 0.000 0.426 403 L N 0.099 121.324 121.223 0.003 0.000 2.056 403 L HA -0.189 4.140 4.340 -0.018 0.000 0.207 403 L C 2.245 179.087 176.870 -0.046 0.000 1.078 403 L CA 0.831 55.626 54.840 -0.075 0.000 0.749 403 L CB -0.348 41.579 42.059 -0.220 0.000 0.901 403 L HN 0.240 nan 8.230 nan 0.000 0.433 404 L N -0.369 120.816 121.223 -0.063 0.000 2.046 404 L HA -0.257 4.072 4.340 -0.018 0.000 0.208 404 L C 2.203 179.063 176.870 -0.016 0.000 1.077 404 L CA 1.526 56.330 54.840 -0.059 0.000 0.747 404 L CB -0.515 41.477 42.059 -0.113 0.000 0.896 404 L HN 0.275 nan 8.230 nan 0.000 0.432 405 D N -0.251 120.149 120.400 -0.001 0.000 2.117 405 D HA -0.160 4.469 4.640 -0.018 0.000 0.198 405 D C 2.186 178.508 176.300 0.038 0.000 0.982 405 D CA 1.215 55.227 54.000 0.019 0.000 0.828 405 D CB 0.115 40.928 40.800 0.023 0.000 0.967 405 D HN 0.254 nan 8.370 nan 0.000 0.464 406 A N 0.091 122.943 122.820 0.054 0.000 1.917 406 A HA -0.068 4.241 4.320 -0.018 0.000 0.219 406 A C 2.371 179.982 177.584 0.046 0.000 1.182 406 A CA 2.133 54.209 52.037 0.065 0.000 0.633 406 A CB -1.408 17.657 19.000 0.109 0.000 0.819 406 A HN 0.374 nan 8.150 nan 0.000 0.448 407 G N -0.564 108.253 108.800 0.029 0.000 2.422 407 G HA2 -0.212 3.737 3.960 -0.018 0.000 0.218 407 G HA3 -0.212 3.737 3.960 -0.018 0.000 0.218 407 G C 1.674 176.596 174.900 0.036 0.000 1.146 407 G CA 1.091 46.206 45.100 0.024 0.000 0.769 407 G HN 0.593 nan 8.290 nan 0.000 0.547 408 K N -0.014 120.410 120.400 0.041 0.000 2.026 408 K HA -0.011 4.298 4.320 -0.018 0.000 0.208 408 K C 2.691 179.320 176.600 0.049 0.000 1.048 408 K CA 0.951 57.266 56.287 0.047 0.000 0.929 408 K CB -0.151 32.377 32.500 0.046 0.000 0.713 408 K HN 0.128 nan 8.250 nan 0.000 0.439 409 R N 0.077 120.610 120.500 0.055 0.000 2.148 409 R HA 0.001 4.329 4.340 -0.018 0.000 0.223 409 R C 2.007 178.349 176.300 0.069 0.000 1.088 409 R CA 0.993 57.136 56.100 0.071 0.000 0.985 409 R CB -0.036 30.318 30.300 0.089 0.000 0.880 409 R HN 0.154 nan 8.270 nan 0.000 0.451 410 A N 0.752 123.606 122.820 0.056 0.000 2.218 410 A HA -0.041 4.268 4.320 -0.018 0.000 0.209 410 A C 0.238 177.843 177.584 0.035 0.000 1.168 410 A CA 0.388 52.452 52.037 0.046 0.000 0.804 410 A CB 0.115 19.138 19.000 0.038 0.000 0.834 410 A HN 0.358 nan 8.150 nan 0.000 0.482 411 D N -0.690 119.732 120.400 0.037 0.000 2.697 411 D HA -0.169 4.459 4.640 -0.018 0.000 0.238 411 D C -0.585 175.728 176.300 0.022 0.000 1.152 411 D CA 1.262 55.282 54.000 0.032 0.000 0.666 411 D CB -1.189 39.633 40.800 0.036 0.000 1.037 411 D HN 0.406 nan 8.370 nan 0.000 0.423 412 D N 0.316 120.728 120.400 0.020 0.000 2.621 412 D HA 0.220 4.849 4.640 -0.018 0.000 0.274 412 D C -0.278 176.029 176.300 0.012 0.000 1.215 412 D CA -0.437 53.568 54.000 0.008 0.000 0.810 412 D CB 0.147 40.947 40.800 -0.000 0.000 1.248 412 D HN 0.246 nan 8.370 nan 0.000 0.517 413 R N 0.569 121.086 120.500 0.027 0.000 2.539 413 R HA 0.740 5.069 4.340 -0.018 0.000 0.275 413 R C 0.110 176.439 176.300 0.047 0.000 1.077 413 R CA -0.327 55.803 56.100 0.049 0.000 1.097 413 R CB 1.423 31.771 30.300 0.081 0.000 1.018 413 R HN 0.294 nan 8.270 nan 0.000 0.483 414 A N 2.127 124.982 122.820 0.059 0.000 2.347 414 A HA 0.655 4.964 4.320 -0.018 0.000 0.301 414 A C -1.711 175.987 177.584 0.191 0.000 1.163 414 A CA -0.583 51.491 52.037 0.062 0.000 0.860 414 A CB 1.565 20.549 19.000 -0.027 0.000 1.367 414 A HN 0.747 nan 8.150 nan 0.000 0.461 415 W N 0.721 121.970 121.300 -0.085 0.000 3.439 415 W HA 0.328 4.972 4.660 -0.027 0.000 0.323 415 W C -1.151 175.313 176.519 -0.092 0.000 1.174 415 W CA -0.197 57.104 57.345 -0.074 0.000 1.224 415 W CB 1.422 30.845 29.460 -0.062 0.000 1.348 415 W HN 0.937 nan 8.180 nan 0.000 0.498 416 Q N 3.947 123.458 119.800 -0.481 0.000 2.327 416 Q HA 0.429 4.758 4.340 -0.018 0.000 0.254 416 Q C -1.039 174.862 176.000 -0.166 0.000 0.952 416 Q CA 0.228 55.848 55.803 -0.305 0.000 0.884 416 Q CB 1.043 29.567 28.738 -0.358 0.000 1.224 416 Q HN 0.554 nan 8.270 nan 0.000 0.422 417 L N 5.350 126.506 121.223 -0.112 0.000 2.333 417 L HA 0.633 4.962 4.340 -0.018 0.000 0.269 417 L C -2.191 174.557 176.870 -0.204 0.000 1.010 417 L CA -2.335 52.439 54.840 -0.110 0.000 0.818 417 L CB 2.009 44.018 42.059 -0.084 0.000 1.306 417 L HN 0.656 nan 8.230 nan 0.000 0.430 418 P HA 0.233 nan 4.420 nan 0.000 0.288 418 P C -0.756 176.300 177.300 -0.408 0.000 1.267 418 P CA -0.348 62.434 63.100 -0.529 0.000 0.815 418 P CB 1.290 32.238 31.700 -1.253 0.000 0.989 419 L N 2.936 124.049 121.223 -0.184 0.000 2.923 419 L HA 0.285 4.614 4.340 -0.018 0.000 0.231 419 L C 0.185 177.205 176.870 0.251 0.000 1.300 419 L CA -0.695 54.168 54.840 0.037 0.000 1.184 419 L CB -0.721 41.416 42.059 0.130 0.000 1.511 419 L HN 0.179 nan 8.230 nan 0.000 0.448 420 F N 0.244 120.410 119.950 0.361 0.000 2.545 420 F HA -0.052 4.466 4.527 -0.015 0.000 0.348 420 F C 1.675 177.603 175.800 0.212 0.000 1.163 420 F CA -0.340 57.813 58.000 0.256 0.000 1.331 420 F CB 0.285 39.403 39.000 0.197 0.000 1.138 420 F HN 0.199 nan 8.300 nan 0.000 0.602 421 D N 0.820 121.401 120.400 0.302 0.000 2.218 421 D HA -0.170 4.459 4.640 -0.018 0.000 0.204 421 D C 1.618 177.982 176.300 0.107 0.000 0.976 421 D CA 1.355 55.453 54.000 0.163 0.000 0.853 421 D CB 0.180 41.030 40.800 0.083 0.000 0.939 421 D HN 0.557 nan 8.370 nan 0.000 0.481 422 E N -1.005 119.213 120.200 0.030 0.000 2.209 422 E HA -0.184 4.155 4.350 -0.018 0.000 0.196 422 E C 1.395 177.938 176.600 -0.095 0.000 0.993 422 E CA 0.880 57.222 56.400 -0.097 0.000 0.819 422 E CB -0.285 29.275 29.700 -0.234 0.000 0.745 422 E HN 0.568 nan 8.360 nan 0.000 0.477 423 Y N 0.525 120.900 120.300 0.126 0.000 2.395 423 Y HA -0.066 4.475 4.550 -0.015 0.000 0.293 423 Y C 2.163 178.114 175.900 0.085 0.000 1.123 423 Y CA 0.593 58.754 58.100 0.102 0.000 1.227 423 Y CB -0.040 38.482 38.460 0.104 0.000 1.012 423 Y HN -0.020 nan 8.280 nan 0.000 0.552 424 Q N 0.955 120.884 119.800 0.215 0.000 2.133 424 Q HA -0.258 4.071 4.340 -0.018 0.000 0.208 424 Q C 1.920 177.983 176.000 0.105 0.000 0.991 424 Q CA 2.036 57.923 55.803 0.140 0.000 0.867 424 Q CB -0.591 28.201 28.738 0.090 0.000 0.911 424 Q HN 0.781 nan 8.270 nan 0.000 0.417 425 E N 0.233 120.480 120.200 0.079 0.000 2.338 425 E HA -0.182 4.157 4.350 -0.018 0.000 0.197 425 E C 1.645 178.283 176.600 0.064 0.000 1.007 425 E CA 0.561 56.992 56.400 0.052 0.000 0.849 425 E CB -0.225 29.491 29.700 0.026 0.000 0.774 425 E HN 0.420 nan 8.360 nan 0.000 0.506 426 Q N 0.610 120.465 119.800 0.093 0.000 2.234 426 Q HA -0.076 4.253 4.340 -0.018 0.000 0.206 426 Q C 1.943 178.002 176.000 0.097 0.000 0.980 426 Q CA 1.142 57.004 55.803 0.099 0.000 0.869 426 Q CB -0.119 28.701 28.738 0.136 0.000 0.912 426 Q HN 0.423 nan 8.270 nan 0.000 0.436 427 L N 0.707 121.998 121.223 0.114 0.000 2.591 427 L HA 0.054 4.383 4.340 -0.018 0.000 0.228 427 L C -0.093 176.837 176.870 0.101 0.000 1.133 427 L CA -0.414 54.506 54.840 0.134 0.000 0.880 427 L CB -0.027 42.145 42.059 0.189 0.000 1.033 427 L HN 0.027 nan 8.230 nan 0.000 0.450 428 D N 0.629 121.066 120.400 0.062 0.000 2.443 428 D HA 0.083 4.712 4.640 -0.018 0.000 0.239 428 D C 0.227 176.541 176.300 0.022 0.000 1.136 428 D CA 0.473 54.491 54.000 0.031 0.000 0.879 428 D CB 1.251 42.055 40.800 0.006 0.000 1.195 428 D HN -0.077 nan 8.370 nan 0.000 0.443 429 S N 1.244 116.947 115.700 0.006 0.000 2.513 429 S HA 0.490 4.949 4.470 -0.018 0.000 0.299 429 S C -2.006 172.511 174.600 -0.137 0.000 1.087 429 S CA -1.454 56.733 58.200 -0.021 0.000 1.012 429 S CB 1.607 64.849 63.200 0.070 0.000 1.044 429 S HN 0.088 nan 8.310 nan 0.000 0.485 430 P HA 0.125 nan 4.420 nan 0.000 0.226 430 P C 0.284 177.240 177.300 -0.574 0.000 1.153 430 P CA 0.838 63.599 63.100 -0.565 0.000 0.777 430 P CB -0.025 31.097 31.700 -0.963 0.000 0.794 431 F N -0.590 119.376 119.950 0.027 0.000 2.537 431 F HA 0.413 4.928 4.527 -0.019 0.000 0.277 431 F C 1.596 177.413 175.800 0.028 0.000 1.013 431 F CA -0.207 57.809 58.000 0.026 0.000 1.332 431 F CB -1.027 37.990 39.000 0.029 0.000 1.108 431 F HN -0.209 nan 8.300 nan 0.000 0.679 432 A N 0.023 122.967 122.820 0.207 0.000 2.261 432 A HA 0.401 4.710 4.320 -0.018 0.000 0.323 432 A C 0.669 178.300 177.584 0.079 0.000 1.107 432 A CA -0.320 51.801 52.037 0.140 0.000 0.883 432 A CB 0.116 19.210 19.000 0.158 0.000 1.251 432 A HN 0.132 nan 8.150 nan 0.000 0.502 433 D N -0.261 120.174 120.400 0.059 0.000 2.178 433 D HA -0.026 4.603 4.640 -0.018 0.000 0.201 433 D C 0.707 177.020 176.300 0.022 0.000 0.980 433 D CA 2.104 56.114 54.000 0.016 0.000 0.842 433 D CB -0.158 40.631 40.800 -0.018 0.000 0.948 433 D HN 0.627 nan 8.370 nan 0.000 0.472 434 M N -2.641 117.004 119.600 0.075 0.000 2.643 434 M HA 0.564 5.033 4.480 -0.018 0.000 0.276 434 M C -0.463 175.950 176.300 0.189 0.000 1.200 434 M CA -0.978 54.391 55.300 0.115 0.000 0.863 434 M CB 1.960 34.624 32.600 0.107 0.000 1.711 434 M HN -0.181 nan 8.290 nan 0.000 0.492 435 G N 0.657 109.576 108.800 0.198 0.000 2.502 435 G HA2 0.414 4.363 3.960 -0.018 0.000 0.305 435 G HA3 0.414 4.363 3.960 -0.018 0.000 0.305 435 G C 0.146 175.212 174.900 0.276 0.000 1.190 435 G CA -0.406 44.816 45.100 0.203 0.000 0.933 435 G HN 0.947 nan 8.290 nan 0.000 0.503 436 N N -0.949 117.826 118.700 0.125 0.000 2.280 436 N HA 0.033 4.762 4.740 -0.018 0.000 0.192 436 N C 0.458 175.865 175.510 -0.171 0.000 1.109 436 N CA -0.002 52.962 53.050 -0.144 0.000 0.855 436 N CB -0.026 38.279 38.487 -0.302 0.000 0.974 436 N HN 0.626 nan 8.380 nan 0.000 0.482 437 I N -5.576 114.983 120.570 -0.018 0.000 2.828 437 I HA 0.727 4.886 4.170 -0.018 0.000 0.302 437 I C 0.433 176.578 176.117 0.046 0.000 1.101 437 I CA -1.355 59.938 61.300 -0.011 0.000 1.031 437 I CB 2.257 40.248 38.000 -0.014 0.000 1.231 437 I HN -0.211 nan 8.210 nan 0.000 0.427 438 G N 2.025 110.853 108.800 0.047 0.000 3.192 438 G HA2 0.594 4.543 3.960 -0.018 0.000 0.239 438 G HA3 0.594 4.543 3.960 -0.018 0.000 0.239 438 G C 0.547 175.484 174.900 0.062 0.000 1.084 438 G CA -0.050 45.093 45.100 0.073 0.000 0.784 438 G HN 1.475 nan 8.290 nan 0.000 0.540 439 G N 0.700 109.526 108.800 0.043 0.000 2.660 439 G HA2 -0.093 3.856 3.960 -0.018 0.000 0.247 439 G HA3 -0.093 3.856 3.960 -0.018 0.000 0.247 439 G C -1.088 173.833 174.900 0.035 0.000 1.328 439 G CA -0.114 45.009 45.100 0.039 0.000 0.884 439 G HN 0.116 nan 8.290 nan 0.000 0.531 440 P HA 0.102 nan 4.420 nan 0.000 0.229 440 P C 0.461 177.781 177.300 0.035 0.000 1.160 440 P CA 0.976 64.093 63.100 0.028 0.000 0.777 440 P CB 0.145 31.860 31.700 0.025 0.000 0.814 441 K N 0.407 120.838 120.400 0.053 0.000 2.183 441 K HA 0.512 4.821 4.320 -0.018 0.000 0.274 441 K C 0.278 176.924 176.600 0.077 0.000 1.009 441 K CA -0.239 56.091 56.287 0.071 0.000 0.888 441 K CB 0.976 33.534 32.500 0.096 0.000 1.078 441 K HN -0.060 nan 8.250 nan 0.000 0.459 442 A N 2.351 125.202 122.820 0.052 0.000 2.739 442 A HA -0.183 4.126 4.320 -0.018 0.000 0.296 442 A C 1.275 178.836 177.584 -0.038 0.000 1.488 442 A CA 0.844 52.872 52.037 -0.016 0.000 0.746 442 A CB -2.212 16.764 19.000 -0.041 0.000 1.047 442 A HN 1.102 nan 8.150 nan 0.000 0.477 443 G N -0.943 107.849 108.800 -0.013 0.000 2.422 443 G HA2 -0.080 3.869 3.960 -0.018 0.000 0.218 443 G HA3 -0.080 3.869 3.960 -0.018 0.000 0.218 443 G C 1.373 176.266 174.900 -0.011 0.000 1.146 443 G CA 1.965 47.061 45.100 -0.007 0.000 0.769 443 G HN 0.803 nan 8.290 nan 0.000 0.547 444 T N 1.191 115.730 114.554 -0.024 0.000 2.777 444 T HA -0.005 4.334 4.350 -0.018 0.000 0.266 444 T C 2.388 177.088 174.700 0.001 0.000 1.040 444 T CA 0.848 62.947 62.100 -0.000 0.000 1.141 444 T CB -0.115 68.740 68.868 -0.021 0.000 0.868 444 T HN 0.243 nan 8.240 nan 0.000 0.444 445 I N 1.836 122.349 120.570 -0.095 0.000 2.226 445 I HA -0.182 3.977 4.170 -0.018 0.000 0.245 445 I C 2.948 179.022 176.117 -0.071 0.000 1.100 445 I CA 1.566 62.761 61.300 -0.175 0.000 1.374 445 I CB -0.651 37.036 38.000 -0.522 0.000 1.057 445 I HN 0.407 nan 8.210 nan 0.000 0.413 446 T N -0.929 113.605 114.554 -0.034 0.000 2.867 446 T HA -0.036 4.303 4.350 -0.018 0.000 0.268 446 T C 1.979 176.745 174.700 0.111 0.000 1.057 446 T CA 0.860 63.000 62.100 0.067 0.000 1.136 446 T CB -0.404 68.518 68.868 0.090 0.000 0.874 446 T HN 0.323 nan 8.240 nan 0.000 0.466 447 A N 1.937 124.800 122.820 0.071 0.000 1.902 447 A HA 0.239 4.548 4.320 -0.018 0.000 0.217 447 A C 2.739 180.384 177.584 0.102 0.000 1.181 447 A CA 1.651 53.730 52.037 0.069 0.000 0.623 447 A CB -1.628 17.392 19.000 0.033 0.000 0.818 447 A HN 0.605 nan 8.150 nan 0.000 0.443 448 G N -0.977 107.890 108.800 0.112 0.000 2.422 448 G HA2 -0.262 3.686 3.960 -0.018 0.000 0.218 448 G HA3 -0.262 3.686 3.960 -0.018 0.000 0.218 448 G C 1.576 176.634 174.900 0.264 0.000 1.146 448 G CA 1.281 46.490 45.100 0.182 0.000 0.769 448 G HN 0.518 nan 8.290 nan 0.000 0.547 449 C N -0.261 119.158 119.300 0.200 0.000 2.413 449 C HA -0.020 4.429 4.460 -0.018 0.000 0.276 449 C C 2.411 177.506 174.990 0.176 0.000 1.248 449 C CA 0.735 59.865 59.018 0.187 0.000 1.742 449 C CB -1.193 26.653 27.740 0.176 0.000 2.017 449 C HN 0.486 nan 8.230 nan 0.000 0.481 450 F N 1.351 121.348 119.950 0.079 0.000 2.069 450 F HA -0.154 4.361 4.527 -0.021 0.000 0.298 450 F C 2.122 178.019 175.800 0.162 0.000 1.113 450 F CA 1.694 59.762 58.000 0.114 0.000 1.214 450 F CB -0.430 38.619 39.000 0.082 0.000 0.978 450 F HN 0.110 nan 8.300 nan 0.000 0.474 451 L N 0.029 121.419 121.223 0.279 0.000 2.083 451 L HA -0.217 4.112 4.340 -0.018 0.000 0.209 451 L C 2.739 179.449 176.870 -0.265 0.000 1.083 451 L CA 1.376 56.271 54.840 0.091 0.000 0.752 451 L CB -1.019 41.112 42.059 0.120 0.000 0.899 451 L HN 0.349 nan 8.230 nan 0.000 0.433 452 S N 0.067 115.576 115.700 -0.319 0.000 2.419 452 S HA -0.208 4.251 4.470 -0.018 0.000 0.235 452 S C 1.952 176.298 174.600 -0.423 0.000 1.019 452 S CA 0.831 58.687 58.200 -0.574 0.000 0.982 452 S CB -0.431 62.734 63.200 -0.059 0.000 0.789 452 S HN 0.425 nan 8.310 nan 0.000 0.490 453 R N -0.369 119.929 120.500 -0.335 0.000 2.316 453 R HA 0.137 4.466 4.340 -0.018 0.000 0.202 453 R C 0.422 176.243 176.300 -0.798 0.000 1.029 453 R CA 0.878 56.657 56.100 -0.536 0.000 1.018 453 R CB -0.283 29.613 30.300 -0.672 0.000 0.888 453 R HN 0.542 nan 8.270 nan 0.000 0.471 454 F N -1.446 118.246 119.950 -0.430 0.000 2.682 454 F HA 0.326 4.843 4.527 -0.017 0.000 0.308 454 F C 1.361 176.897 175.800 -0.441 0.000 1.093 454 F CA -0.310 57.475 58.000 -0.359 0.000 1.244 454 F CB 0.805 39.641 39.000 -0.273 0.000 1.052 454 F HN -0.113 nan 8.300 nan 0.000 0.573 455 A N -0.480 122.042 122.820 -0.497 0.000 2.564 455 A HA 0.228 4.536 4.320 -0.018 0.000 0.279 455 A C 1.646 178.853 177.584 -0.630 0.000 1.232 455 A CA -0.205 51.413 52.037 -0.698 0.000 0.950 455 A CB -0.284 18.041 19.000 -1.124 0.000 1.138 455 A HN 0.179 nan 8.150 nan 0.000 0.526 456 K N 0.061 120.177 120.400 -0.474 0.000 2.362 456 K HA 0.024 4.332 4.320 -0.018 0.000 0.200 456 K C 1.732 178.145 176.600 -0.312 0.000 1.046 456 K CA 0.937 57.039 56.287 -0.309 0.000 0.952 456 K CB -0.040 32.319 32.500 -0.237 0.000 0.753 456 K HN 0.431 nan 8.250 nan 0.000 0.466 457 A N 0.817 123.333 122.820 -0.506 0.000 2.206 457 A HA 0.000 4.309 4.320 -0.018 0.000 0.211 457 A C 0.176 177.656 177.584 -0.174 0.000 1.158 457 A CA 0.575 52.409 52.037 -0.338 0.000 0.761 457 A CB -0.306 18.516 19.000 -0.297 0.000 0.801 457 A HN 0.357 nan 8.150 nan 0.000 0.473 458 Y N -3.962 116.369 120.300 0.052 0.000 2.725 458 Y HA 0.548 5.088 4.550 -0.016 0.000 0.333 458 Y C -1.136 174.850 175.900 0.143 0.000 1.242 458 Y CA -3.032 55.120 58.100 0.087 0.000 1.059 458 Y CB -0.114 38.404 38.460 0.097 0.000 1.306 458 Y HN -0.105 nan 8.280 nan 0.000 0.454 459 N N 1.131 120.083 118.700 0.420 0.000 2.442 459 N HA 0.194 4.922 4.740 -0.018 0.000 0.265 459 N C -1.497 174.286 175.510 0.455 0.000 1.138 459 N CA 0.208 53.462 53.050 0.340 0.000 0.956 459 N CB 0.670 39.284 38.487 0.212 0.000 1.067 459 N HN 0.864 nan 8.380 nan 0.000 0.474 460 W N 2.328 123.759 121.300 0.220 0.000 3.032 460 W HA 0.685 5.337 4.660 -0.013 0.000 0.335 460 W C -1.626 174.968 176.519 0.125 0.000 1.154 460 W CA -0.690 56.785 57.345 0.217 0.000 1.204 460 W CB 1.138 30.810 29.460 0.353 0.000 1.416 460 W HN 0.520 nan 8.180 nan 0.000 0.521 461 A N 3.295 125.647 122.820 -0.780 0.000 2.556 461 A HA 0.652 4.961 4.320 -0.018 0.000 0.294 461 A C -2.259 174.708 177.584 -1.028 0.000 1.091 461 A CA -0.657 50.787 52.037 -0.987 0.000 0.704 461 A CB 1.638 20.353 19.000 -0.476 0.000 1.300 461 A HN 0.942 nan 8.150 nan 0.000 0.406 462 H N 0.810 119.341 119.070 -0.897 0.000 2.689 462 H HA 0.733 5.282 4.556 -0.012 0.000 0.346 462 H C -1.302 173.874 175.328 -0.253 0.000 1.037 462 H CA -0.626 55.164 56.048 -0.430 0.000 1.234 462 H CB 1.060 30.664 29.762 -0.263 0.000 1.572 462 H HN 0.539 nan 8.280 nan 0.000 0.524 463 M N 4.213 123.491 119.600 -0.536 0.000 2.125 463 M HA 0.186 4.655 4.480 -0.018 0.000 0.321 463 M C -0.996 175.002 176.300 -0.504 0.000 0.983 463 M CA -0.741 54.284 55.300 -0.458 0.000 0.934 463 M CB 1.502 33.953 32.600 -0.249 0.000 1.542 463 M HN 0.590 nan 8.290 nan 0.000 0.424 464 D N 4.703 124.812 120.400 -0.485 0.000 2.396 464 D HA 0.296 4.925 4.640 -0.018 0.000 0.225 464 D C 0.259 176.462 176.300 -0.161 0.000 1.121 464 D CA -0.306 53.534 54.000 -0.266 0.000 0.853 464 D CB 0.791 41.477 40.800 -0.189 0.000 1.043 464 D HN 0.705 nan 8.370 nan 0.000 0.500 465 I N 0.850 121.354 120.570 -0.111 0.000 3.889 465 I HA 0.354 4.513 4.170 -0.018 0.000 0.332 465 I C 1.520 177.566 176.117 -0.118 0.000 1.493 465 I CA -0.551 60.688 61.300 -0.102 0.000 1.158 465 I CB 0.558 38.521 38.000 -0.063 0.000 1.117 465 I HN 0.190 nan 8.210 nan 0.000 0.411 466 A N 1.822 124.571 122.820 -0.118 0.000 1.986 466 A HA -0.059 4.250 4.320 -0.018 0.000 0.220 466 A C 2.238 179.558 177.584 -0.441 0.000 1.171 466 A CA 2.011 53.939 52.037 -0.182 0.000 0.640 466 A CB -1.040 17.896 19.000 -0.106 0.000 0.811 466 A HN 0.593 nan 8.150 nan 0.000 0.451 467 G N -1.801 106.788 108.800 -0.351 0.000 2.662 467 G HA2 0.119 4.068 3.960 -0.018 0.000 0.212 467 G HA3 0.119 4.068 3.960 -0.018 0.000 0.212 467 G C 1.389 176.036 174.900 -0.422 0.000 1.141 467 G CA 1.429 46.282 45.100 -0.412 0.000 0.797 467 G HN 0.676 nan 8.290 nan 0.000 0.531 468 T N -2.788 111.576 114.554 -0.318 0.000 3.001 468 T HA 0.480 4.819 4.350 -0.018 0.000 0.251 468 T C 2.228 176.805 174.700 -0.205 0.000 1.040 468 T CA 0.981 62.934 62.100 -0.244 0.000 0.985 468 T CB 0.640 69.413 68.868 -0.159 0.000 1.011 468 T HN 0.154 nan 8.240 nan 0.000 0.509 469 A N 0.941 123.648 122.820 -0.188 0.000 2.067 469 A HA 0.491 4.800 4.320 -0.018 0.000 0.217 469 A C 0.603 178.214 177.584 0.045 0.000 1.156 469 A CA 0.098 52.129 52.037 -0.010 0.000 0.683 469 A CB -0.551 18.556 19.000 0.178 0.000 0.808 469 A HN 0.882 nan 8.150 nan 0.000 0.455 470 W N -2.702 118.419 121.300 -0.298 0.000 3.074 470 W HA 0.698 5.331 4.660 -0.045 0.000 0.332 470 W C -1.622 174.704 176.519 -0.321 0.000 1.253 470 W CA -1.214 55.858 57.345 -0.454 0.000 1.180 470 W CB 0.370 29.269 29.460 -0.935 0.000 1.445 470 W HN -0.131 nan 8.180 nan 0.000 0.573 471 I N 2.839 123.358 120.570 -0.085 0.000 2.359 471 I HA 0.193 4.352 4.170 -0.018 0.000 0.294 471 I C 0.817 176.990 176.117 0.092 0.000 0.987 471 I CA -0.488 60.758 61.300 -0.090 0.000 1.225 471 I CB 1.952 39.913 38.000 -0.065 0.000 1.366 471 I HN 0.697 nan 8.210 nan 0.000 0.466 472 S N 3.292 119.020 115.700 0.048 0.000 2.395 472 S HA 0.118 4.577 4.470 -0.018 0.000 0.225 472 S C 0.672 175.362 174.600 0.150 0.000 1.027 472 S CA 0.870 59.187 58.200 0.196 0.000 0.965 472 S CB 0.167 63.432 63.200 0.108 0.000 0.812 472 S HN 0.894 nan 8.310 nan 0.000 0.482 473 G N -1.513 107.333 108.800 0.077 0.000 2.721 473 G HA2 0.565 4.514 3.960 -0.018 0.000 0.296 473 G HA3 0.565 4.514 3.960 -0.018 0.000 0.296 473 G C -0.204 174.721 174.900 0.043 0.000 1.383 473 G CA -0.088 45.050 45.100 0.063 0.000 0.788 473 G HN 0.717 nan 8.290 nan 0.000 0.500 474 G N -0.661 108.162 108.800 0.039 0.000 2.750 474 G HA2 -0.204 3.745 3.960 -0.018 0.000 0.228 474 G HA3 -0.204 3.745 3.960 -0.018 0.000 0.228 474 G C 0.913 175.837 174.900 0.040 0.000 1.367 474 G CA 0.510 45.629 45.100 0.032 0.000 0.871 474 G HN 0.844 nan 8.290 nan 0.000 0.560 475 K N -0.363 120.057 120.400 0.034 0.000 2.113 475 K HA -0.120 4.189 4.320 -0.018 0.000 0.208 475 K C 1.137 177.769 176.600 0.052 0.000 1.047 475 K CA 1.918 58.230 56.287 0.041 0.000 0.928 475 K CB -0.090 32.429 32.500 0.033 0.000 0.716 475 K HN 0.439 nan 8.250 nan 0.000 0.446 476 D N 0.439 120.865 120.400 0.043 0.000 2.424 476 D HA 0.006 4.635 4.640 -0.018 0.000 0.220 476 D C -0.228 176.099 176.300 0.045 0.000 1.150 476 D CA 0.008 54.035 54.000 0.045 0.000 0.831 476 D CB 0.165 40.979 40.800 0.024 0.000 0.981 476 D HN 0.077 nan 8.370 nan 0.000 0.500 477 K N 1.097 121.533 120.400 0.060 0.000 2.543 477 K HA 0.207 4.516 4.320 -0.018 0.000 0.279 477 K C 0.415 177.064 176.600 0.082 0.000 1.001 477 K CA 0.615 56.951 56.287 0.081 0.000 1.088 477 K CB 0.140 32.706 32.500 0.108 0.000 0.863 477 K HN 0.211 nan 8.250 nan 0.000 0.488 478 G N 1.646 110.462 108.800 0.027 0.000 2.369 478 G HA2 0.298 4.246 3.960 -0.018 0.000 0.307 478 G HA3 0.298 4.246 3.960 -0.018 0.000 0.307 478 G C -1.264 173.477 174.900 -0.265 0.000 1.327 478 G CA -0.554 44.524 45.100 -0.038 0.000 0.963 478 G HN 0.786 nan 8.290 nan 0.000 0.590 479 A N -0.657 121.980 122.820 -0.306 0.000 2.483 479 A HA 0.603 4.912 4.320 -0.018 0.000 0.238 479 A C 1.685 179.152 177.584 -0.195 0.000 1.070 479 A CA 1.415 53.285 52.037 -0.278 0.000 0.770 479 A CB 0.206 19.138 19.000 -0.113 0.000 1.008 479 A HN 2.200 nan 8.150 nan 0.000 0.497 480 T N -1.452 113.014 114.554 -0.147 0.000 3.037 480 T HA 0.405 4.744 4.350 -0.018 0.000 0.252 480 T C 1.443 176.063 174.700 -0.134 0.000 1.073 480 T CA 1.094 63.113 62.100 -0.136 0.000 1.091 480 T CB 0.029 68.829 68.868 -0.113 0.000 0.935 480 T HN 2.410 nan 8.240 nan 0.000 0.488 481 G N 1.914 110.646 108.800 -0.113 0.000 2.176 481 G HA2 -0.260 3.689 3.960 -0.018 0.000 0.253 481 G HA3 -0.260 3.689 3.960 -0.018 0.000 0.253 481 G C 0.207 175.076 174.900 -0.052 0.000 0.979 481 G CA -0.076 44.974 45.100 -0.084 0.000 0.641 481 G HN 0.687 nan 8.290 nan 0.000 0.530 482 R N 0.935 121.402 120.500 -0.055 0.000 2.490 482 R HA 0.423 4.752 4.340 -0.018 0.000 0.280 482 R C -1.985 174.293 176.300 -0.037 0.000 1.077 482 R CA -0.901 55.172 56.100 -0.046 0.000 1.065 482 R CB 1.025 31.289 30.300 -0.060 0.000 1.003 482 R HN 0.135 nan 8.270 nan 0.000 0.470 483 P HA 0.097 nan 4.420 nan 0.000 0.253 483 P C 0.524 177.809 177.300 -0.024 0.000 1.863 483 P CA -0.083 62.995 63.100 -0.037 0.000 1.145 483 P CB 0.463 32.132 31.700 -0.052 0.000 1.666 484 V N 1.374 121.278 119.914 -0.016 0.000 2.392 484 V HA -0.161 3.948 4.120 -0.018 0.000 0.249 484 V C -0.379 175.714 176.094 -0.000 0.000 1.059 484 V CA 2.392 64.690 62.300 -0.003 0.000 1.051 484 V CB -2.026 29.801 31.823 0.007 0.000 0.658 484 V HN 0.272 nan 8.190 nan 0.000 0.455 485 P HA -0.122 nan 4.420 nan 0.000 0.216 485 P C 2.002 179.309 177.300 0.011 0.000 1.153 485 P CA 1.238 64.342 63.100 0.007 0.000 0.844 485 P CB -0.006 31.697 31.700 0.005 0.000 0.787 486 L N -1.036 120.189 121.223 0.004 0.000 2.017 486 L HA -0.151 4.178 4.340 -0.018 0.000 0.208 486 L C 2.171 179.057 176.870 0.026 0.000 1.073 486 L CA 1.622 56.468 54.840 0.009 0.000 0.745 486 L CB -0.726 41.324 42.059 -0.016 0.000 0.894 486 L HN -0.115 nan 8.230 nan 0.000 0.432 487 L N -0.750 120.478 121.223 0.008 0.000 2.046 487 L HA -0.196 4.133 4.340 -0.018 0.000 0.208 487 L C 2.486 179.390 176.870 0.057 0.000 1.077 487 L CA 1.716 56.574 54.840 0.030 0.000 0.747 487 L CB -0.904 41.152 42.059 -0.004 0.000 0.896 487 L HN 0.284 nan 8.230 nan 0.000 0.432 488 T N -1.400 113.162 114.554 0.013 0.000 2.777 488 T HA -0.238 4.101 4.350 -0.018 0.000 0.266 488 T C 1.806 176.483 174.700 -0.039 0.000 1.040 488 T CA 1.310 63.397 62.100 -0.022 0.000 1.141 488 T CB -0.130 68.724 68.868 -0.024 0.000 0.868 488 T HN 0.189 nan 8.240 nan 0.000 0.444 489 Q N 0.466 120.265 119.800 -0.002 0.000 2.061 489 Q HA -0.158 4.171 4.340 -0.018 0.000 0.204 489 Q C 1.943 177.935 176.000 -0.014 0.000 0.984 489 Q CA 1.683 57.486 55.803 -0.001 0.000 0.846 489 Q CB -0.725 28.036 28.738 0.040 0.000 0.902 489 Q HN 0.702 nan 8.270 nan 0.000 0.421 490 Y N 0.044 120.288 120.300 -0.093 0.000 2.165 490 Y HA -0.208 4.327 4.550 -0.024 0.000 0.286 490 Y C 1.594 177.374 175.900 -0.200 0.000 1.155 490 Y CA 1.921 59.949 58.100 -0.121 0.000 1.164 490 Y CB -0.223 38.170 38.460 -0.111 0.000 0.978 490 Y HN 0.179 nan 8.280 nan 0.000 0.513 491 L N -0.617 120.416 121.223 -0.316 0.000 2.109 491 L HA -0.190 4.139 4.340 -0.018 0.000 0.207 491 L C 2.479 179.123 176.870 -0.376 0.000 1.086 491 L CA 0.867 55.415 54.840 -0.487 0.000 0.760 491 L CB -0.576 41.317 42.059 -0.276 0.000 0.910 491 L HN 0.292 nan 8.230 nan 0.000 0.437 492 L N -0.273 120.795 121.223 -0.258 0.000 2.012 492 L HA -0.273 4.056 4.340 -0.018 0.000 0.210 492 L C 2.275 179.020 176.870 -0.208 0.000 1.073 492 L CA 1.288 55.993 54.840 -0.225 0.000 0.748 492 L CB -0.619 41.303 42.059 -0.229 0.000 0.891 492 L HN 0.294 nan 8.230 nan 0.000 0.431 493 D N -0.418 119.847 120.400 -0.224 0.000 2.117 493 D HA -0.145 4.484 4.640 -0.018 0.000 0.197 493 D C 2.372 178.526 176.300 -0.242 0.000 0.987 493 D CA 0.963 54.846 54.000 -0.195 0.000 0.829 493 D CB -0.157 40.542 40.800 -0.168 0.000 0.961 493 D HN 0.166 nan 8.370 nan 0.000 0.460 494 R N 0.602 120.850 120.500 -0.421 0.000 2.115 494 R HA 0.082 4.411 4.340 -0.018 0.000 0.230 494 R C 2.019 178.201 176.300 -0.197 0.000 1.111 494 R CA 0.809 56.685 56.100 -0.373 0.000 0.976 494 R CB -0.604 29.221 30.300 -0.793 0.000 0.870 494 R HN 0.127 nan 8.270 nan 0.000 0.445 495 A N 0.265 122.963 122.820 -0.203 0.000 2.119 495 A HA 0.172 4.481 4.320 -0.018 0.000 0.216 495 A C 1.272 178.821 177.584 -0.059 0.000 1.152 495 A CA 0.951 52.932 52.037 -0.093 0.000 0.708 495 A CB -0.250 18.696 19.000 -0.090 0.000 0.805 495 A HN 0.403 nan 8.150 nan 0.000 0.460 496 G N -1.447 107.306 108.800 -0.079 0.000 2.298 496 G HA2 0.164 4.113 3.960 -0.018 0.000 0.287 496 G HA3 0.164 4.113 3.960 -0.018 0.000 0.287 496 G C 0.230 175.107 174.900 -0.038 0.000 1.075 496 G CA 0.547 45.615 45.100 -0.052 0.000 0.960 496 G HN 1.481 nan 8.290 nan 0.000 0.502 497 A N 0.000 122.791 122.820 -0.049 0.000 2.254 497 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 497 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 497 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486