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 1m3z_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLAGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.317 177.300 0.028 0.000 1.155 3 P CA 0.000 63.116 63.100 0.026 0.000 0.800 3 P CB 0.000 31.719 31.700 0.032 0.000 0.726 4 S N 1.915 117.630 115.700 0.025 0.000 2.530 4 S HA 0.714 5.181 4.470 -0.004 0.000 0.322 4 S C -0.490 174.125 174.600 0.024 0.000 1.085 4 S CA -0.470 57.746 58.200 0.027 0.000 1.096 4 S CB 0.157 63.373 63.200 0.027 0.000 0.988 4 S HN 0.277 nan 8.310 nan 0.000 0.466 5 I N 5.269 125.854 120.570 0.025 0.000 2.441 5 I HA 0.477 4.644 4.170 -0.004 0.000 0.295 5 I C -0.063 176.063 176.117 0.015 0.000 0.994 5 I CA -0.735 60.576 61.300 0.018 0.000 1.144 5 I CB 1.762 39.772 38.000 0.016 0.000 1.314 5 I HN 0.474 nan 8.210 nan 0.000 0.445 6 V N 4.314 124.233 119.914 0.008 0.000 2.815 6 V HA 0.656 4.773 4.120 -0.004 0.000 0.314 6 V C -0.188 175.902 176.094 -0.007 0.000 1.064 6 V CA -0.829 61.473 62.300 0.003 0.000 0.952 6 V CB 1.905 33.730 31.823 0.003 0.000 1.020 6 V HN 0.470 nan 8.190 nan 0.000 0.439 7 I N 3.184 123.745 120.570 -0.014 0.000 2.301 7 I HA 0.458 4.626 4.170 -0.004 0.000 0.292 7 I C 1.357 177.454 176.117 -0.032 0.000 1.046 7 I CA 0.024 61.308 61.300 -0.026 0.000 1.282 7 I CB 1.424 39.403 38.000 -0.036 0.000 1.409 7 I HN 0.900 nan 8.210 nan 0.000 0.484 8 A N 4.858 127.665 122.820 -0.022 0.000 1.975 8 A HA 0.100 4.417 4.320 -0.004 0.000 0.215 8 A C 0.923 178.494 177.584 -0.021 0.000 1.170 8 A CA 1.079 53.105 52.037 -0.018 0.000 0.656 8 A CB -0.020 18.976 19.000 -0.006 0.000 0.821 8 A HN 0.711 nan 8.150 nan 0.000 0.449 9 S N -3.412 112.279 115.700 -0.015 0.000 2.587 9 S HA 0.762 5.230 4.470 -0.004 0.000 0.269 9 S C -0.744 173.874 174.600 0.031 0.000 1.154 9 S CA -0.140 58.065 58.200 0.009 0.000 0.824 9 S CB 1.160 64.387 63.200 0.044 0.000 1.118 9 S HN 1.671 nan 8.310 nan 0.000 0.462 10 A N 0.126 123.014 122.820 0.114 0.000 2.606 10 A HA 1.042 5.359 4.320 -0.004 0.000 0.293 10 A C -0.813 176.953 177.584 0.303 0.000 1.082 10 A CA -0.472 51.671 52.037 0.178 0.000 0.685 10 A CB 0.996 20.084 19.000 0.148 0.000 1.284 10 A HN 2.412 nan 8.150 nan 0.000 0.408 11 A N 0.569 123.505 122.820 0.193 0.000 2.605 11 A HA 0.876 5.193 4.320 -0.004 0.000 0.294 11 A C -0.718 176.903 177.584 0.062 0.000 1.062 11 A CA -0.219 51.884 52.037 0.110 0.000 0.682 11 A CB 1.256 20.299 19.000 0.072 0.000 1.278 11 A HN 1.914 nan 8.150 nan 0.000 0.410 12 R N -0.312 120.201 120.500 0.021 0.000 2.774 12 R HA 0.808 5.146 4.340 -0.004 0.000 0.272 12 R C -0.177 176.123 176.300 -0.001 0.000 1.000 12 R CA -0.076 56.026 56.100 0.002 0.000 0.906 12 R CB 1.198 31.497 30.300 -0.001 0.000 1.227 12 R HN 0.864 nan 8.270 nan 0.000 0.468 13 T N -0.682 113.867 114.554 -0.009 0.000 2.788 13 T HA 0.513 4.860 4.350 -0.004 0.000 0.287 13 T C 0.833 175.570 174.700 0.061 0.000 1.007 13 T CA -0.363 61.756 62.100 0.031 0.000 1.005 13 T CB 0.865 69.696 68.868 -0.061 0.000 1.012 13 T HN 0.783 nan 8.240 nan 0.000 0.530 14 A N 0.969 123.870 122.820 0.136 0.000 2.507 14 A HA 0.458 4.775 4.320 -0.004 0.000 0.235 14 A C 0.307 177.992 177.584 0.170 0.000 1.070 14 A CA -0.612 51.491 52.037 0.111 0.000 0.768 14 A CB -0.222 18.848 19.000 0.116 0.000 1.011 14 A HN 0.829 nan 8.150 nan 0.000 0.502 15 V N 2.279 122.231 119.914 0.063 0.000 2.406 15 V HA 0.491 4.608 4.120 -0.004 0.000 0.272 15 V C 1.112 177.225 176.094 0.032 0.000 1.043 15 V CA 0.218 62.563 62.300 0.074 0.000 0.915 15 V CB 0.923 32.753 31.823 0.011 0.000 0.988 15 V HN 1.114 nan 8.190 nan 0.000 0.466 16 G N 3.431 112.260 108.800 0.048 0.000 2.448 16 G HA2 0.440 4.397 3.960 -0.004 0.000 0.285 16 G HA3 0.440 4.397 3.960 -0.004 0.000 0.285 16 G C 0.028 174.892 174.900 -0.060 0.000 1.176 16 G CA -0.299 44.699 45.100 -0.169 0.000 0.852 16 G HN 0.643 nan 8.290 nan 0.000 0.530 17 S N -0.098 115.567 115.700 -0.058 0.000 2.593 17 S HA 0.218 4.685 4.470 -0.004 0.000 0.269 17 S C -0.078 174.556 174.600 0.056 0.000 1.334 17 S CA -0.367 57.839 58.200 0.010 0.000 1.015 17 S CB 0.655 63.906 63.200 0.084 0.000 0.912 17 S HN 0.421 nan 8.310 nan 0.000 0.541 18 F N 3.516 123.410 119.950 -0.093 0.000 2.571 18 F HA 0.056 4.580 4.527 -0.004 0.000 0.384 18 F C 1.076 176.862 175.800 -0.023 0.000 1.058 18 F CA -0.360 57.606 58.000 -0.057 0.000 1.200 18 F CB -0.692 38.276 39.000 -0.054 0.000 1.077 18 F HN 0.626 nan 8.300 nan 0.000 0.558 19 N N 2.806 121.247 118.700 -0.431 0.000 2.708 19 N HA -0.205 4.532 4.740 -0.004 0.000 0.249 19 N C 0.423 175.839 175.510 -0.156 0.000 1.097 19 N CA 0.925 53.769 53.050 -0.345 0.000 0.710 19 N CB -1.343 36.867 38.487 -0.461 0.000 1.032 19 N HN 0.818 nan 8.380 nan 0.000 0.551 20 G N -0.189 108.547 108.800 -0.106 0.000 3.365 20 G HA2 0.564 4.522 3.960 -0.004 0.000 0.185 20 G HA3 0.564 4.522 3.960 -0.004 0.000 0.185 20 G C 1.094 175.913 174.900 -0.135 0.000 1.565 20 G CA 0.492 45.531 45.100 -0.102 0.000 0.984 20 G HN 0.287 nan 8.290 nan 0.000 0.604 21 A N -0.708 121.958 122.820 -0.256 0.000 1.969 21 A HA 0.206 4.524 4.320 -0.004 0.000 0.218 21 A C 1.450 178.903 177.584 -0.219 0.000 1.169 21 A CA 1.129 52.968 52.037 -0.329 0.000 0.635 21 A CB -0.385 18.274 19.000 -0.569 0.000 0.810 21 A HN 0.315 nan 8.150 nan 0.000 0.445 22 F N -0.600 119.326 119.950 -0.040 0.000 2.730 22 F HA 0.475 4.999 4.527 -0.004 0.000 0.295 22 F C 1.913 177.670 175.800 -0.071 0.000 1.143 22 F CA -0.767 57.189 58.000 -0.073 0.000 1.367 22 F CB -0.825 38.086 39.000 -0.148 0.000 0.970 22 F HN 0.216 nan 8.300 nan 0.000 0.514 23 A N 0.156 123.014 122.820 0.064 0.000 2.019 23 A HA -0.137 4.180 4.320 -0.004 0.000 0.219 23 A C 1.789 179.375 177.584 0.004 0.000 1.164 23 A CA 1.510 53.542 52.037 -0.009 0.000 0.644 23 A CB -0.314 18.646 19.000 -0.067 0.000 0.805 23 A HN 0.330 nan 8.150 nan 0.000 0.449 24 N N -0.289 118.432 118.700 0.036 0.000 2.282 24 N HA 0.069 4.807 4.740 -0.004 0.000 0.240 24 N C -0.867 174.661 175.510 0.031 0.000 1.182 24 N CA 0.159 53.224 53.050 0.026 0.000 0.874 24 N CB 0.806 39.306 38.487 0.022 0.000 1.126 24 N HN 0.173 nan 8.380 nan 0.000 0.516 25 T N 2.964 117.536 114.554 0.030 0.000 2.753 25 T HA 0.320 4.667 4.350 -0.004 0.000 0.297 25 T C -2.456 172.165 174.700 -0.132 0.000 0.981 25 T CA -1.324 60.752 62.100 -0.040 0.000 0.956 25 T CB 1.937 70.757 68.868 -0.080 0.000 0.936 25 T HN -0.002 nan 8.240 nan 0.000 0.463 26 P HA 0.169 nan 4.420 nan 0.000 0.268 26 P C 0.609 177.748 177.300 -0.268 0.000 1.208 26 P CA -0.240 62.749 63.100 -0.185 0.000 0.777 26 P CB 0.528 32.080 31.700 -0.248 0.000 0.875 27 A N 2.558 125.283 122.820 -0.158 0.000 1.972 27 A HA -0.215 4.103 4.320 -0.004 0.000 0.219 27 A C 1.944 179.437 177.584 -0.152 0.000 1.169 27 A CA 1.540 53.482 52.037 -0.160 0.000 0.635 27 A CB -1.611 17.345 19.000 -0.074 0.000 0.810 27 A HN 0.810 nan 8.150 nan 0.000 0.446 28 H N -0.926 118.096 119.070 -0.079 0.000 2.491 28 H HA 0.026 4.580 4.556 -0.004 0.000 0.290 28 H C 1.407 176.707 175.328 -0.046 0.000 1.050 28 H CA 1.276 57.290 56.048 -0.057 0.000 1.309 28 H CB -0.232 29.511 29.762 -0.031 0.000 1.392 28 H HN 0.620 nan 8.280 nan 0.000 0.554 29 E N 0.979 120.909 120.200 -0.450 0.000 2.107 29 E HA -0.044 4.303 4.350 -0.004 0.000 0.191 29 E C 2.552 179.103 176.600 -0.082 0.000 0.982 29 E CA 0.727 57.013 56.400 -0.191 0.000 0.809 29 E CB 0.170 29.775 29.700 -0.159 0.000 0.756 29 E HN 0.444 nan 8.360 nan 0.000 0.459 30 L N 0.398 121.408 121.223 -0.355 0.000 2.056 30 L HA -0.086 4.251 4.340 -0.004 0.000 0.207 30 L C 2.604 179.354 176.870 -0.200 0.000 1.078 30 L CA 1.183 55.725 54.840 -0.498 0.000 0.749 30 L CB -0.688 40.964 42.059 -0.678 0.000 0.901 30 L HN 0.214 nan 8.230 nan 0.000 0.433 31 G N -0.243 108.476 108.800 -0.133 0.000 2.418 31 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 31 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 31 G C 1.787 176.681 174.900 -0.010 0.000 1.158 31 G CA 0.837 45.901 45.100 -0.060 0.000 0.771 31 G HN 0.458 nan 8.290 nan 0.000 0.545 32 A N 0.139 122.974 122.820 0.026 0.000 1.933 32 A HA -0.031 4.286 4.320 -0.004 0.000 0.218 32 A C 2.517 180.129 177.584 0.047 0.000 1.175 32 A CA 2.466 54.532 52.037 0.047 0.000 0.628 32 A CB -0.950 18.096 19.000 0.077 0.000 0.814 32 A HN 0.301 nan 8.150 nan 0.000 0.444 33 T N -0.041 114.560 114.554 0.078 0.000 2.746 33 T HA -0.131 4.216 4.350 -0.004 0.000 0.267 33 T C 2.006 176.737 174.700 0.053 0.000 1.039 33 T CA 2.008 64.162 62.100 0.090 0.000 1.142 33 T CB -0.657 68.343 68.868 0.219 0.000 0.866 33 T HN 0.602 nan 8.240 nan 0.000 0.444 34 V N 0.090 120.021 119.914 0.028 0.000 2.427 34 V HA -0.047 4.071 4.120 -0.004 0.000 0.248 34 V C 2.236 178.338 176.094 0.014 0.000 1.051 34 V CA 1.248 63.556 62.300 0.015 0.000 1.048 34 V CB -1.061 30.756 31.823 -0.009 0.000 0.666 34 V HN 0.455 nan 8.190 nan 0.000 0.456 35 I N 1.180 121.755 120.570 0.007 0.000 2.179 35 I HA -0.207 3.960 4.170 -0.004 0.000 0.242 35 I C 2.850 178.974 176.117 0.012 0.000 1.088 35 I CA 2.009 63.311 61.300 0.004 0.000 1.357 35 I CB -0.568 37.431 38.000 -0.001 0.000 1.051 35 I HN 0.291 nan 8.210 nan 0.000 0.409 36 S N 0.700 116.410 115.700 0.018 0.000 2.383 36 S HA -0.186 4.282 4.470 -0.004 0.000 0.229 36 S C 2.215 176.827 174.600 0.021 0.000 1.030 36 S CA 1.376 59.587 58.200 0.018 0.000 1.002 36 S CB -0.369 62.841 63.200 0.017 0.000 0.829 36 S HN 0.556 nan 8.310 nan 0.000 0.467 37 A N 1.406 124.242 122.820 0.027 0.000 1.898 37 A HA -0.050 4.268 4.320 -0.004 0.000 0.216 37 A C 2.443 180.052 177.584 0.041 0.000 1.181 37 A CA 1.629 53.687 52.037 0.034 0.000 0.620 37 A CB -1.005 18.018 19.000 0.038 0.000 0.819 37 A HN 0.549 nan 8.150 nan 0.000 0.442 38 V N -2.615 117.322 119.914 0.039 0.000 2.515 38 V HA -0.151 3.966 4.120 -0.004 0.000 0.250 38 V C 2.140 178.254 176.094 0.033 0.000 1.058 38 V CA 1.704 64.030 62.300 0.043 0.000 1.064 38 V CB -0.889 30.955 31.823 0.034 0.000 0.675 38 V HN 0.246 nan 8.190 nan 0.000 0.461 39 L N 0.802 122.039 121.223 0.024 0.000 2.027 39 L HA -0.027 4.311 4.340 -0.004 0.000 0.206 39 L C 2.752 179.635 176.870 0.022 0.000 1.074 39 L CA 2.055 56.906 54.840 0.019 0.000 0.745 39 L CB -1.398 40.669 42.059 0.014 0.000 0.898 39 L HN 0.429 nan 8.230 nan 0.000 0.433 40 E N -0.873 119.341 120.200 0.024 0.000 2.085 40 E HA -0.227 4.121 4.350 -0.004 0.000 0.194 40 E C 2.293 178.912 176.600 0.032 0.000 0.994 40 E CA 1.117 57.531 56.400 0.024 0.000 0.801 40 E CB -0.072 29.642 29.700 0.023 0.000 0.743 40 E HN 0.393 nan 8.360 nan 0.000 0.453 41 R N 0.056 120.582 120.500 0.043 0.000 2.115 41 R HA -0.023 4.315 4.340 -0.004 0.000 0.230 41 R C 2.086 178.414 176.300 0.046 0.000 1.111 41 R CA 1.089 57.223 56.100 0.057 0.000 0.976 41 R CB -0.049 30.306 30.300 0.090 0.000 0.870 41 R HN 0.072 nan 8.270 nan 0.000 0.445 42 A N -0.092 122.749 122.820 0.035 0.000 2.178 42 A HA 0.223 4.540 4.320 -0.004 0.000 0.211 42 A C 1.311 178.907 177.584 0.019 0.000 1.157 42 A CA 0.634 52.686 52.037 0.024 0.000 0.780 42 A CB 0.039 19.050 19.000 0.018 0.000 0.828 42 A HN 0.398 nan 8.150 nan 0.000 0.476 43 G N -0.841 107.971 108.800 0.020 0.000 2.225 43 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.264 43 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.264 43 G C -0.056 174.852 174.900 0.013 0.000 1.060 43 G CA 0.293 45.403 45.100 0.016 0.000 0.833 43 G HN 0.828 nan 8.290 nan 0.000 0.498 44 V N 0.244 120.166 119.914 0.013 0.000 2.513 44 V HA 0.807 4.925 4.120 -0.004 0.000 0.299 44 V C 0.837 176.937 176.094 0.010 0.000 1.035 44 V CA -0.401 61.905 62.300 0.010 0.000 0.889 44 V CB 1.674 33.503 31.823 0.009 0.000 0.988 44 V HN 1.102 nan 8.190 nan 0.000 0.440 45 A N 3.458 126.283 122.820 0.009 0.000 2.371 45 A HA 0.653 4.971 4.320 -0.004 0.000 0.257 45 A C 1.476 179.065 177.584 0.007 0.000 1.089 45 A CA 0.327 52.369 52.037 0.008 0.000 0.794 45 A CB 0.662 19.666 19.000 0.007 0.000 1.029 45 A HN 1.346 nan 8.150 nan 0.000 0.488 46 A N 2.038 124.862 122.820 0.007 0.000 1.978 46 A HA 0.046 4.364 4.320 -0.004 0.000 0.220 46 A C 2.115 179.703 177.584 0.007 0.000 1.170 46 A CA 2.135 54.176 52.037 0.007 0.000 0.636 46 A CB -1.071 17.933 19.000 0.007 0.000 0.810 46 A HN 1.457 nan 8.150 nan 0.000 0.448 47 G N -0.564 108.240 108.800 0.007 0.000 2.498 47 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.219 47 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.219 47 G C 1.227 176.132 174.900 0.008 0.000 1.119 47 G CA 0.861 45.965 45.100 0.007 0.000 0.766 47 G HN 0.710 nan 8.290 nan 0.000 0.552 48 E N -0.405 119.799 120.200 0.007 0.000 2.474 48 E HA 0.122 4.469 4.350 -0.004 0.000 0.194 48 E C 0.110 176.715 176.600 0.008 0.000 1.041 48 E CA -0.374 56.031 56.400 0.008 0.000 0.874 48 E CB 0.686 30.390 29.700 0.007 0.000 0.914 48 E HN 0.187 nan 8.360 nan 0.000 0.498 49 V N 2.298 122.216 119.914 0.007 0.000 2.555 49 V HA -0.010 4.107 4.120 -0.004 0.000 0.286 49 V C 0.761 176.861 176.094 0.011 0.000 1.044 49 V CA 0.234 62.538 62.300 0.006 0.000 1.026 49 V CB 1.128 32.951 31.823 0.001 0.000 0.981 49 V HN 0.193 nan 8.190 nan 0.000 0.480 50 N N 2.942 121.651 118.700 0.015 0.000 2.336 50 N HA 0.076 4.814 4.740 -0.004 0.000 0.177 50 N C 0.382 175.914 175.510 0.038 0.000 1.018 50 N CA 0.337 53.403 53.050 0.026 0.000 0.878 50 N CB 0.524 39.029 38.487 0.029 0.000 0.997 50 N HN 0.807 nan 8.380 nan 0.000 0.433 51 E N -0.261 119.956 120.200 0.029 0.000 2.392 51 E HA 0.410 4.757 4.350 -0.004 0.000 0.279 51 E C -1.950 174.634 176.600 -0.026 0.000 0.964 51 E CA -0.607 55.816 56.400 0.039 0.000 0.777 51 E CB 2.028 31.788 29.700 0.101 0.000 1.249 51 E HN -0.280 nan 8.360 nan 0.000 0.449 52 V N 4.210 124.085 119.914 -0.065 0.000 2.487 52 V HA 0.515 4.632 4.120 -0.004 0.000 0.298 52 V C -0.526 175.377 176.094 -0.318 0.000 1.028 52 V CA -0.545 61.671 62.300 -0.140 0.000 0.860 52 V CB 1.522 33.293 31.823 -0.087 0.000 0.991 52 V HN 0.551 nan 8.190 nan 0.000 0.427 53 I N 6.163 126.478 120.570 -0.425 0.000 2.439 53 I HA 0.491 4.659 4.170 -0.004 0.000 0.283 53 I C -0.929 174.912 176.117 -0.459 0.000 1.023 53 I CA -0.253 60.602 61.300 -0.742 0.000 1.100 53 I CB 1.575 39.015 38.000 -0.934 0.000 1.238 53 I HN 0.313 nan 8.210 nan 0.000 0.445 54 L N 5.547 126.545 121.223 -0.376 0.000 2.349 54 L HA 0.599 4.936 4.340 -0.004 0.000 0.278 54 L C 0.614 177.379 176.870 -0.176 0.000 0.996 54 L CA -0.662 54.049 54.840 -0.216 0.000 0.825 54 L CB 1.968 43.943 42.059 -0.140 0.000 1.243 54 L HN 0.648 nan 8.230 nan 0.000 0.412 55 G N 2.078 110.793 108.800 -0.142 0.000 2.483 55 G HA2 0.395 4.353 3.960 -0.004 0.000 0.248 55 G HA3 0.395 4.353 3.960 -0.004 0.000 0.248 55 G C -0.801 174.061 174.900 -0.063 0.000 1.248 55 G CA 0.025 45.071 45.100 -0.089 0.000 0.838 55 G HN 0.632 nan 8.290 nan 0.000 0.566 56 Q N 1.242 121.018 119.800 -0.040 0.000 2.429 56 Q HA 0.212 4.549 4.340 -0.004 0.000 0.247 56 Q C -0.489 175.497 176.000 -0.023 0.000 0.915 56 Q CA -0.694 55.089 55.803 -0.034 0.000 0.971 56 Q CB 1.776 30.498 28.738 -0.026 0.000 1.468 56 Q HN 0.309 nan 8.270 nan 0.000 0.439 57 V N 3.930 123.825 119.914 -0.032 0.000 2.825 57 V HA 0.079 4.197 4.120 -0.004 0.000 0.246 57 V C 0.717 176.795 176.094 -0.026 0.000 1.068 57 V CA 0.806 63.087 62.300 -0.030 0.000 1.088 57 V CB 0.226 32.020 31.823 -0.048 0.000 0.733 57 V HN 0.669 nan 8.190 nan 0.000 0.468 58 L N 2.185 123.393 121.223 -0.024 0.000 2.679 58 L HA 0.310 4.648 4.340 -0.004 0.000 0.238 58 L C -1.679 175.190 176.870 -0.002 0.000 1.330 58 L CA -0.790 54.040 54.840 -0.016 0.000 0.935 58 L CB 1.069 43.117 42.059 -0.018 0.000 1.243 58 L HN 0.187 nan 8.230 nan 0.000 0.484 59 P HA 0.025 nan 4.420 nan 0.000 0.245 59 P C 0.729 178.040 177.300 0.020 0.000 1.206 59 P CA 0.143 63.252 63.100 0.014 0.000 0.781 59 P CB 0.369 32.078 31.700 0.014 0.000 0.994 60 A N 0.660 123.490 122.820 0.016 0.000 2.566 60 A HA 0.394 4.711 4.320 -0.004 0.000 0.245 60 A C 1.579 179.181 177.584 0.030 0.000 1.056 60 A CA 0.887 52.937 52.037 0.022 0.000 0.757 60 A CB -1.205 17.807 19.000 0.019 0.000 0.979 60 A HN 0.390 nan 8.150 nan 0.000 0.508 61 G N 1.768 110.587 108.800 0.032 0.000 2.234 61 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.235 61 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.235 61 G C 0.831 175.756 174.900 0.041 0.000 0.997 61 G CA 0.799 45.922 45.100 0.037 0.000 0.623 61 G HN 0.886 nan 8.290 nan 0.000 0.514 62 E N 0.718 120.945 120.200 0.044 0.000 2.427 62 E HA 0.413 4.760 4.350 -0.004 0.000 0.196 62 E C 1.362 177.984 176.600 0.037 0.000 1.028 62 E CA 1.353 57.792 56.400 0.064 0.000 0.864 62 E CB -0.163 29.584 29.700 0.078 0.000 0.813 62 E HN 1.848 nan 8.360 nan 0.000 0.514 63 G N 0.341 109.151 108.800 0.017 0.000 2.661 63 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.685 63 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.685 63 G C -0.983 173.907 174.900 -0.016 0.000 1.298 63 G CA -0.529 44.568 45.100 -0.005 0.000 0.855 63 G HN 0.194 nan 8.290 nan 0.000 0.560 64 Q N 0.337 120.124 119.800 -0.021 0.000 2.269 64 Q HA 0.131 4.468 4.340 -0.004 0.000 0.300 64 Q C 1.054 177.038 176.000 -0.026 0.000 1.070 64 Q CA 0.770 56.562 55.803 -0.017 0.000 0.957 64 Q CB 0.145 28.874 28.738 -0.016 0.000 1.131 64 Q HN 0.918 nan 8.270 nan 0.000 0.377 65 N N 3.871 122.568 118.700 -0.005 0.000 2.637 65 N HA -0.170 4.568 4.740 -0.004 0.000 0.287 65 N C -2.332 173.165 175.510 -0.021 0.000 1.130 65 N CA -0.001 53.052 53.050 0.006 0.000 0.764 65 N CB -0.072 38.428 38.487 0.023 0.000 0.935 65 N HN 0.399 nan 8.380 nan 0.000 0.558 66 P HA -0.137 nan 4.420 nan 0.000 0.218 66 P C 1.128 178.414 177.300 -0.025 0.000 1.146 66 P CA 2.034 65.112 63.100 -0.036 0.000 0.813 66 P CB -0.014 31.699 31.700 0.020 0.000 0.778 67 A N -0.203 122.609 122.820 -0.014 0.000 1.933 67 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 67 A C 2.405 179.976 177.584 -0.023 0.000 1.175 67 A CA 1.911 53.932 52.037 -0.026 0.000 0.628 67 A CB -1.033 17.940 19.000 -0.044 0.000 0.814 67 A HN 0.015 nan 8.150 nan 0.000 0.444 68 R N 0.072 120.563 120.500 -0.015 0.000 2.092 68 R HA -0.092 4.246 4.340 -0.004 0.000 0.231 68 R C 2.185 178.460 176.300 -0.042 0.000 1.119 68 R CA 2.030 58.121 56.100 -0.015 0.000 0.970 68 R CB -0.635 29.663 30.300 -0.004 0.000 0.864 68 R HN 0.696 nan 8.270 nan 0.000 0.440 69 Q N -0.689 119.055 119.800 -0.092 0.000 2.084 69 Q HA -0.070 4.268 4.340 -0.004 0.000 0.202 69 Q C 2.083 178.043 176.000 -0.066 0.000 0.978 69 Q CA 1.639 57.339 55.803 -0.172 0.000 0.844 69 Q CB -0.195 28.266 28.738 -0.461 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.426 70 A N 1.240 124.062 122.820 0.003 0.000 1.877 70 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 70 A C 2.329 179.932 177.584 0.032 0.000 1.186 70 A CA 1.608 53.689 52.037 0.073 0.000 0.620 70 A CB -0.851 18.181 19.000 0.052 0.000 0.822 70 A HN 0.393 nan 8.150 nan 0.000 0.443 71 A N -0.884 121.938 122.820 0.005 0.000 1.877 71 A HA -0.146 4.172 4.320 -0.004 0.000 0.216 71 A C 2.206 179.794 177.584 0.007 0.000 1.186 71 A CA 2.072 54.109 52.037 0.001 0.000 0.620 71 A CB -0.499 18.497 19.000 -0.006 0.000 0.822 71 A HN 0.429 nan 8.150 nan 0.000 0.443 72 M N -0.770 118.832 119.600 0.003 0.000 2.117 72 M HA -0.105 4.373 4.480 -0.004 0.000 0.262 72 M C 2.082 178.390 176.300 0.015 0.000 1.065 72 M CA 1.905 57.207 55.300 0.003 0.000 1.114 72 M CB -1.029 31.566 32.600 -0.008 0.000 1.361 72 M HN 0.411 nan 8.290 nan 0.000 0.408 73 K N 0.960 121.378 120.400 0.030 0.000 2.097 73 K HA -0.017 4.300 4.320 -0.004 0.000 0.206 73 K C 1.655 178.277 176.600 0.036 0.000 1.049 73 K CA 1.704 58.020 56.287 0.048 0.000 0.933 73 K CB -0.510 32.050 32.500 0.099 0.000 0.717 73 K HN 0.247 nan 8.250 nan 0.000 0.442 74 A N -0.741 122.097 122.820 0.031 0.000 2.235 74 A HA 0.278 4.596 4.320 -0.004 0.000 0.208 74 A C 1.324 178.916 177.584 0.014 0.000 1.172 74 A CA 0.836 52.886 52.037 0.022 0.000 0.786 74 A CB -0.622 18.390 19.000 0.019 0.000 0.804 74 A HN 0.546 nan 8.150 nan 0.000 0.479 75 G N -1.493 107.315 108.800 0.013 0.000 2.132 75 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.234 75 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.234 75 G C 0.131 175.035 174.900 0.008 0.000 0.989 75 G CA 0.056 45.162 45.100 0.009 0.000 0.676 75 G HN 0.728 nan 8.290 nan 0.000 0.522 76 V N 2.930 122.848 119.914 0.007 0.000 2.572 76 V HA 0.354 4.471 4.120 -0.004 0.000 0.291 76 V C -0.675 175.424 176.094 0.007 0.000 1.039 76 V CA -0.813 61.491 62.300 0.007 0.000 1.055 76 V CB 1.064 32.890 31.823 0.004 0.000 0.969 76 V HN 0.316 nan 8.190 nan 0.000 0.482 77 P HA 0.053 nan 4.420 nan 0.000 0.272 77 P C 0.496 177.801 177.300 0.009 0.000 1.230 77 P CA -0.306 62.799 63.100 0.008 0.000 0.788 77 P CB 0.519 32.224 31.700 0.008 0.000 0.949 78 Q N 0.808 120.613 119.800 0.008 0.000 2.291 78 Q HA -0.205 4.132 4.340 -0.004 0.000 0.206 78 Q C 0.846 176.853 176.000 0.011 0.000 0.976 78 Q CA 1.641 57.449 55.803 0.008 0.000 0.875 78 Q CB -0.506 28.235 28.738 0.006 0.000 0.927 78 Q HN 0.385 nan 8.270 nan 0.000 0.450 79 E N 1.423 121.630 120.200 0.012 0.000 2.338 79 E HA 0.074 4.421 4.350 -0.004 0.000 0.197 79 E C 0.461 177.073 176.600 0.019 0.000 1.007 79 E CA 0.803 57.211 56.400 0.013 0.000 0.849 79 E CB 0.008 29.715 29.700 0.011 0.000 0.774 79 E HN 0.529 nan 8.360 nan 0.000 0.506 80 A N 0.643 123.476 122.820 0.021 0.000 2.296 80 A HA 0.490 4.807 4.320 -0.004 0.000 0.264 80 A C 0.554 178.163 177.584 0.041 0.000 1.097 80 A CA -0.100 51.955 52.037 0.029 0.000 0.811 80 A CB 0.333 19.346 19.000 0.023 0.000 1.072 80 A HN 0.173 nan 8.150 nan 0.000 0.495 81 T N -2.498 112.094 114.554 0.064 0.000 2.926 81 T HA 0.827 5.174 4.350 -0.004 0.000 0.289 81 T C -0.495 174.280 174.700 0.126 0.000 1.054 81 T CA -0.138 62.022 62.100 0.099 0.000 1.015 81 T CB 1.785 70.729 68.868 0.126 0.000 1.167 81 T HN 2.046 nan 8.240 nan 0.000 0.526 82 A N 1.387 124.311 122.820 0.173 0.000 2.517 82 A HA 0.753 5.070 4.320 -0.004 0.000 0.297 82 A C -1.576 176.165 177.584 0.261 0.000 1.050 82 A CA -1.059 51.055 52.037 0.127 0.000 0.694 82 A CB 1.306 20.328 19.000 0.036 0.000 1.277 82 A HN 1.130 nan 8.150 nan 0.000 0.400 83 W N 1.155 122.443 121.300 -0.020 0.000 3.137 83 W HA 0.714 5.373 4.660 -0.001 0.000 0.324 83 W C -0.347 176.159 176.519 -0.021 0.000 1.253 83 W CA -0.865 56.467 57.345 -0.021 0.000 1.183 83 W CB 0.990 30.438 29.460 -0.020 0.000 1.424 83 W HN 1.213 nan 8.180 nan 0.000 0.566 84 G N 1.554 110.482 108.800 0.213 0.000 2.410 84 G HA2 0.766 4.724 3.960 -0.004 0.000 0.330 84 G HA3 0.766 4.724 3.960 -0.004 0.000 0.330 84 G C -1.062 173.947 174.900 0.181 0.000 1.142 84 G CA -0.927 44.215 45.100 0.071 0.000 0.902 84 G HN 0.552 nan 8.290 nan 0.000 0.491 85 M N -0.191 119.448 119.600 0.064 0.000 2.664 85 M HA 0.663 5.140 4.480 -0.004 0.000 0.279 85 M C -1.251 175.075 176.300 0.043 0.000 1.275 85 M CA -1.279 54.090 55.300 0.114 0.000 0.829 85 M CB 2.276 34.987 32.600 0.185 0.000 1.727 85 M HN 0.337 nan 8.290 nan 0.000 0.459 86 N N 0.637 119.369 118.700 0.054 0.000 2.571 86 N HA 0.314 5.051 4.740 -0.004 0.000 0.286 86 N C -1.890 173.644 175.510 0.039 0.000 1.138 86 N CA -0.091 52.977 53.050 0.030 0.000 0.859 86 N CB 1.651 40.152 38.487 0.023 0.000 1.414 86 N HN 0.918 nan 8.380 nan 0.000 0.529 87 Q N 5.342 125.164 119.800 0.035 0.000 2.233 87 Q HA 0.356 4.693 4.340 -0.004 0.000 0.340 87 Q C 0.158 176.183 176.000 0.042 0.000 0.899 87 Q CA -0.329 55.503 55.803 0.048 0.000 1.139 87 Q CB -0.054 28.719 28.738 0.058 0.000 1.273 87 Q HN 0.791 nan 8.270 nan 0.000 0.431 88 L N -1.433 119.805 121.223 0.024 0.000 6.412 88 L HA -0.431 3.907 4.340 -0.004 0.000 0.053 88 L C 1.285 178.162 176.870 0.012 0.000 2.199 88 L CA 1.260 56.108 54.840 0.012 0.000 1.611 88 L CB -1.593 40.482 42.059 0.027 0.000 2.801 88 L HN 0.398 nan 8.230 nan 0.000 1.044 89 A N 0.157 123.002 122.820 0.040 0.000 2.121 89 A HA 0.115 4.433 4.320 -0.004 0.000 0.218 89 A C 1.902 179.538 177.584 0.087 0.000 1.154 89 A CA 1.922 54.009 52.037 0.083 0.000 0.679 89 A CB -0.957 18.178 19.000 0.224 0.000 0.795 89 A HN 0.895 nan 8.150 nan 0.000 0.458 90 G N -0.794 108.049 108.800 0.072 0.000 2.534 90 G HA2 -0.031 3.926 3.960 -0.004 0.000 0.217 90 G HA3 -0.031 3.926 3.960 -0.004 0.000 0.217 90 G C 1.595 176.513 174.900 0.031 0.000 1.128 90 G CA 1.021 46.159 45.100 0.064 0.000 0.784 90 G HN 0.480 nan 8.290 nan 0.000 0.542 91 S N 0.758 116.467 115.700 0.014 0.000 2.359 91 S HA -0.091 4.376 4.470 -0.004 0.000 0.224 91 S C 2.502 177.076 174.600 -0.043 0.000 1.035 91 S CA 1.270 59.462 58.200 -0.014 0.000 1.018 91 S CB -0.508 62.680 63.200 -0.020 0.000 0.876 91 S HN 0.494 nan 8.310 nan 0.000 0.448 92 G N 0.899 109.679 108.800 -0.033 0.000 2.421 92 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.217 92 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.217 92 G C 1.358 176.228 174.900 -0.051 0.000 1.143 92 G CA 0.426 45.497 45.100 -0.048 0.000 0.784 92 G HN 0.374 nan 8.290 nan 0.000 0.541 93 L N 0.345 121.552 121.223 -0.027 0.000 2.095 93 L HA 0.273 4.610 4.340 -0.004 0.000 0.204 93 L C 2.684 179.501 176.870 -0.087 0.000 1.080 93 L CA 1.431 56.253 54.840 -0.031 0.000 0.759 93 L CB -0.447 41.622 42.059 0.017 0.000 0.914 93 L HN 0.155 nan 8.230 nan 0.000 0.439 94 R N 0.186 120.635 120.500 -0.084 0.000 2.096 94 R HA -0.081 4.257 4.340 -0.004 0.000 0.235 94 R C 2.148 178.322 176.300 -0.210 0.000 1.127 94 R CA 1.591 57.596 56.100 -0.159 0.000 0.968 94 R CB -0.852 29.402 30.300 -0.077 0.000 0.861 94 R HN 0.440 nan 8.270 nan 0.000 0.440 95 A N -0.237 122.480 122.820 -0.171 0.000 1.917 95 A HA -0.150 4.167 4.320 -0.004 0.000 0.219 95 A C 2.302 179.751 177.584 -0.226 0.000 1.182 95 A CA 1.935 53.837 52.037 -0.224 0.000 0.633 95 A CB -0.791 18.070 19.000 -0.232 0.000 0.819 95 A HN 0.197 nan 8.150 nan 0.000 0.448 96 V N -0.301 119.500 119.914 -0.188 0.000 2.343 96 V HA -0.258 3.860 4.120 -0.004 0.000 0.247 96 V C 3.033 178.989 176.094 -0.230 0.000 1.051 96 V CA 2.006 64.204 62.300 -0.170 0.000 1.036 96 V CB -1.277 30.477 31.823 -0.115 0.000 0.654 96 V HN 0.634 nan 8.190 nan 0.000 0.451 97 A N -0.288 122.314 122.820 -0.362 0.000 1.898 97 A HA -0.117 4.200 4.320 -0.004 0.000 0.216 97 A C 2.211 179.500 177.584 -0.491 0.000 1.181 97 A CA 1.612 53.264 52.037 -0.642 0.000 0.620 97 A CB -0.515 17.673 19.000 -1.354 0.000 0.819 97 A HN 0.503 nan 8.150 nan 0.000 0.442 98 L N -0.630 120.383 121.223 -0.349 0.000 2.083 98 L HA -0.137 4.200 4.340 -0.004 0.000 0.209 98 L C 2.812 179.641 176.870 -0.067 0.000 1.083 98 L CA 1.086 55.840 54.840 -0.144 0.000 0.752 98 L CB -0.757 41.287 42.059 -0.025 0.000 0.899 98 L HN 0.489 nan 8.230 nan 0.000 0.433 99 G N -0.465 108.262 108.800 -0.120 0.000 2.418 99 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.217 99 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.217 99 G C 1.610 176.480 174.900 -0.051 0.000 1.158 99 G CA 0.671 45.724 45.100 -0.079 0.000 0.771 99 G HN 0.186 nan 8.290 nan 0.000 0.545 100 M N 0.511 120.061 119.600 -0.083 0.000 2.117 100 M HA -0.099 4.378 4.480 -0.004 0.000 0.262 100 M C 2.503 178.798 176.300 -0.008 0.000 1.065 100 M CA 1.680 56.952 55.300 -0.047 0.000 1.114 100 M CB -0.746 31.813 32.600 -0.067 0.000 1.361 100 M HN 0.338 nan 8.290 nan 0.000 0.408 101 Q N -0.163 119.628 119.800 -0.015 0.000 2.135 101 Q HA -0.223 4.114 4.340 -0.004 0.000 0.204 101 Q C 2.024 178.051 176.000 0.045 0.000 0.981 101 Q CA 1.628 57.451 55.803 0.035 0.000 0.856 101 Q CB -0.176 28.588 28.738 0.044 0.000 0.902 101 Q HN 0.583 nan 8.270 nan 0.000 0.425 102 Q N 0.227 120.056 119.800 0.048 0.000 2.124 102 Q HA -0.120 4.217 4.340 -0.004 0.000 0.202 102 Q C 2.062 178.087 176.000 0.041 0.000 0.977 102 Q CA 1.253 57.091 55.803 0.059 0.000 0.850 102 Q CB -0.186 28.600 28.738 0.081 0.000 0.901 102 Q HN 0.491 nan 8.270 nan 0.000 0.429 103 I N 0.404 120.991 120.570 0.030 0.000 2.333 103 I HA -0.153 4.015 4.170 -0.004 0.000 0.246 103 I C 2.276 178.409 176.117 0.027 0.000 1.106 103 I CA 0.841 62.155 61.300 0.024 0.000 1.411 103 I CB -0.380 37.629 38.000 0.015 0.000 1.082 103 I HN 0.033 nan 8.210 nan 0.000 0.420 104 A N 0.657 123.496 122.820 0.032 0.000 1.972 104 A HA -0.187 4.130 4.320 -0.004 0.000 0.219 104 A C 2.253 179.858 177.584 0.036 0.000 1.169 104 A CA 2.199 54.258 52.037 0.037 0.000 0.635 104 A CB -1.025 18.006 19.000 0.052 0.000 0.810 104 A HN 0.517 nan 8.150 nan 0.000 0.446 105 T N -4.577 109.999 114.554 0.036 0.000 3.086 105 T HA 0.418 4.765 4.350 -0.004 0.000 0.250 105 T C 1.252 175.968 174.700 0.026 0.000 1.074 105 T CA 0.959 63.078 62.100 0.032 0.000 0.988 105 T CB 0.069 68.958 68.868 0.034 0.000 0.988 105 T HN 1.655 nan 8.240 nan 0.000 0.530 106 G N 1.661 110.476 108.800 0.025 0.000 2.143 106 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.248 106 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.248 106 G C 0.423 175.335 174.900 0.021 0.000 0.991 106 G CA 0.259 45.372 45.100 0.021 0.000 0.689 106 G HN 0.540 nan 8.290 nan 0.000 0.522 107 D N 0.102 120.517 120.400 0.026 0.000 2.348 107 D HA 0.433 5.070 4.640 -0.004 0.000 0.211 107 D C 1.289 177.608 176.300 0.032 0.000 0.998 107 D CA 1.389 55.405 54.000 0.027 0.000 0.873 107 D CB 0.540 41.358 40.800 0.029 0.000 0.925 107 D HN 0.987 nan 8.370 nan 0.000 0.524 108 A N -0.797 122.042 122.820 0.032 0.000 2.610 108 A HA 0.522 4.839 4.320 -0.004 0.000 0.291 108 A C 0.233 177.831 177.584 0.023 0.000 1.086 108 A CA -0.424 51.632 52.037 0.032 0.000 0.677 108 A CB 1.424 20.451 19.000 0.044 0.000 1.278 108 A HN -0.120 nan 8.150 nan 0.000 0.414 109 S N -0.447 115.264 115.700 0.019 0.000 2.545 109 S HA 0.395 4.862 4.470 -0.004 0.000 0.232 109 S C 0.262 174.868 174.600 0.011 0.000 1.070 109 S CA 0.521 58.729 58.200 0.014 0.000 0.923 109 S CB 0.079 63.287 63.200 0.013 0.000 0.806 109 S HN 0.536 nan 8.310 nan 0.000 0.506 110 I N 2.674 123.250 120.570 0.010 0.000 2.478 110 I HA 0.419 4.587 4.170 -0.004 0.000 0.287 110 I C -1.454 174.663 176.117 0.000 0.000 1.042 110 I CA -0.460 60.842 61.300 0.004 0.000 1.067 110 I CB 1.895 39.898 38.000 0.004 0.000 1.233 110 I HN 0.047 nan 8.210 nan 0.000 0.431 111 I N 6.463 127.027 120.570 -0.011 0.000 2.608 111 I HA 0.438 4.605 4.170 -0.004 0.000 0.295 111 I C -0.227 175.865 176.117 -0.041 0.000 1.049 111 I CA -0.890 60.395 61.300 -0.026 0.000 1.063 111 I CB 2.360 40.340 38.000 -0.033 0.000 1.248 111 I HN 0.114 nan 8.210 nan 0.000 0.424 112 V N 4.595 124.476 119.914 -0.056 0.000 2.370 112 V HA 0.755 4.872 4.120 -0.004 0.000 0.283 112 V C 0.233 176.263 176.094 -0.107 0.000 1.023 112 V CA -0.495 61.767 62.300 -0.063 0.000 0.857 112 V CB 1.442 33.236 31.823 -0.048 0.000 0.985 112 V HN 0.887 nan 8.190 nan 0.000 0.443 113 A N 3.616 126.371 122.820 -0.107 0.000 2.371 113 A HA 1.025 5.342 4.320 -0.004 0.000 0.311 113 A C 0.147 177.660 177.584 -0.119 0.000 1.068 113 A CA 0.184 52.130 52.037 -0.152 0.000 0.744 113 A CB 1.959 20.863 19.000 -0.160 0.000 1.239 113 A HN 1.229 nan 8.150 nan 0.000 0.435 114 G N -0.035 108.684 108.800 -0.134 0.000 2.562 114 G HA2 0.720 4.677 3.960 -0.004 0.000 0.190 114 G HA3 0.720 4.677 3.960 -0.004 0.000 0.190 114 G C -0.259 174.580 174.900 -0.102 0.000 1.196 114 G CA 0.335 45.377 45.100 -0.096 0.000 0.986 114 G HN 1.747 nan 8.290 nan 0.000 0.512 115 G N -0.694 108.060 108.800 -0.077 0.000 2.695 115 G HA2 0.763 4.720 3.960 -0.004 0.000 0.290 115 G HA3 0.763 4.720 3.960 -0.004 0.000 0.290 115 G C -0.705 174.152 174.900 -0.072 0.000 1.410 115 G CA -0.215 44.839 45.100 -0.076 0.000 0.844 115 G HN 1.309 nan 8.290 nan 0.000 0.478 116 M N -0.522 119.034 119.600 -0.073 0.000 2.484 116 M HA 0.915 5.393 4.480 -0.004 0.000 0.289 116 M C -1.687 174.567 176.300 -0.076 0.000 1.206 116 M CA -0.966 54.283 55.300 -0.083 0.000 0.892 116 M CB 2.827 35.376 32.600 -0.085 0.000 1.712 116 M HN 0.447 nan 8.290 nan 0.000 0.462 117 E N 0.675 120.823 120.200 -0.087 0.000 2.354 117 E HA 0.501 4.848 4.350 -0.004 0.000 0.283 117 E C -1.979 174.581 176.600 -0.067 0.000 0.938 117 E CA -0.179 56.179 56.400 -0.070 0.000 0.777 117 E CB 2.552 32.210 29.700 -0.071 0.000 1.222 117 E HN 0.721 nan 8.360 nan 0.000 0.423 118 S N 4.840 120.514 115.700 -0.043 0.000 2.622 118 S HA 0.303 4.771 4.470 -0.004 0.000 0.283 118 S C 0.645 175.266 174.600 0.034 0.000 1.197 118 S CA -0.376 57.817 58.200 -0.012 0.000 1.146 118 S CB 0.189 63.368 63.200 -0.035 0.000 1.007 118 S HN 0.707 nan 8.310 nan 0.000 0.478 119 M N 2.233 121.877 119.600 0.072 0.000 2.175 119 M HA -0.049 4.428 4.480 -0.004 0.000 0.264 119 M C 2.208 178.673 176.300 0.275 0.000 1.063 119 M CA 1.222 56.603 55.300 0.135 0.000 1.119 119 M CB -0.396 32.254 32.600 0.083 0.000 1.377 119 M HN 0.576 nan 8.290 nan 0.000 0.415 120 S N 0.326 116.167 115.700 0.234 0.000 2.383 120 S HA -0.067 4.400 4.470 -0.004 0.000 0.229 120 S C 1.745 176.367 174.600 0.037 0.000 1.030 120 S CA 1.132 59.366 58.200 0.058 0.000 1.002 120 S CB -0.142 63.023 63.200 -0.060 0.000 0.829 120 S HN 0.431 nan 8.310 nan 0.000 0.467 121 M N 0.870 120.499 119.600 0.049 0.000 2.561 121 M HA 0.277 4.754 4.480 -0.004 0.000 0.238 121 M C 0.780 177.114 176.300 0.057 0.000 1.131 121 M CA -0.105 55.217 55.300 0.037 0.000 1.046 121 M CB -1.269 31.342 32.600 0.018 0.000 1.532 121 M HN 0.161 nan 8.290 nan 0.000 0.497 122 A N 3.659 126.525 122.820 0.076 0.000 2.524 122 A HA 0.311 4.628 4.320 -0.004 0.000 0.250 122 A C -1.936 175.700 177.584 0.086 0.000 1.078 122 A CA -0.732 51.344 52.037 0.066 0.000 0.761 122 A CB -0.763 18.271 19.000 0.056 0.000 1.012 122 A HN 0.161 nan 8.150 nan 0.000 0.500 123 P HA 0.344 nan 4.420 nan 0.000 0.279 123 P C -0.726 176.644 177.300 0.116 0.000 1.276 123 P CA -0.264 62.910 63.100 0.125 0.000 0.801 123 P CB 0.577 32.332 31.700 0.091 0.000 1.127 124 H N -1.334 117.766 119.070 0.050 0.000 2.472 124 H HA 0.489 5.043 4.556 -0.004 0.000 0.335 124 H C 0.130 175.495 175.328 0.062 0.000 1.136 124 H CA -0.062 56.020 56.048 0.056 0.000 1.264 124 H CB 0.532 30.326 29.762 0.053 0.000 1.486 124 H HN 0.618 nan 8.280 nan 0.000 0.517 125 C N 0.981 120.369 119.300 0.147 0.000 3.090 125 C HA 0.994 5.451 4.460 -0.004 0.000 0.305 125 C C -0.759 174.320 174.990 0.147 0.000 1.292 125 C CA -0.661 58.430 59.018 0.123 0.000 1.482 125 C CB 0.689 28.474 27.740 0.076 0.000 1.897 125 C HN 1.003 nan 8.230 nan 0.000 0.469 126 A N 0.915 123.821 122.820 0.143 0.000 2.549 126 A HA 0.686 5.004 4.320 -0.004 0.000 0.297 126 A C -1.143 176.484 177.584 0.072 0.000 1.061 126 A CA -0.264 51.857 52.037 0.140 0.000 0.690 126 A CB 0.889 20.031 19.000 0.236 0.000 1.287 126 A HN 1.284 nan 8.150 nan 0.000 0.402 127 H N 2.841 121.889 119.070 -0.037 0.000 2.864 127 H HA 0.448 5.002 4.556 -0.003 0.000 0.281 127 H C -0.619 174.622 175.328 -0.146 0.000 1.093 127 H CA 0.205 56.212 56.048 -0.068 0.000 1.453 127 H CB 0.581 30.312 29.762 -0.052 0.000 1.462 127 H HN 0.535 nan 8.280 nan 0.000 0.480 128 L N 4.919 125.828 121.223 -0.523 0.000 3.016 128 L HA 0.218 4.555 4.340 -0.004 0.000 0.267 128 L C 2.304 178.915 176.870 -0.432 0.000 1.182 128 L CA -0.211 54.350 54.840 -0.465 0.000 0.997 128 L CB 0.300 42.176 42.059 -0.305 0.000 1.354 128 L HN 0.509 nan 8.230 nan 0.000 0.569 129 R N 0.858 121.008 120.500 -0.584 0.000 2.070 129 R HA -0.076 4.262 4.340 -0.004 0.000 0.232 129 R C 2.327 178.500 176.300 -0.213 0.000 1.138 129 R CA 1.680 57.588 56.100 -0.320 0.000 0.936 129 R CB -0.673 29.499 30.300 -0.214 0.000 0.839 129 R HN 0.396 nan 8.270 nan 0.000 0.429 130 G N 0.174 108.850 108.800 -0.208 0.000 2.476 130 G HA2 0.012 3.969 3.960 -0.004 0.000 0.218 130 G HA3 0.012 3.969 3.960 -0.004 0.000 0.218 130 G C 0.586 175.421 174.900 -0.108 0.000 1.164 130 G CA 0.982 46.028 45.100 -0.091 0.000 0.768 130 G HN 0.703 nan 8.290 nan 0.000 0.560 131 G N -2.750 105.951 108.800 -0.164 0.000 2.392 131 G HA2 0.250 4.207 3.960 -0.004 0.000 0.677 131 G HA3 0.250 4.207 3.960 -0.004 0.000 0.677 131 G C -1.182 173.630 174.900 -0.147 0.000 1.334 131 G CA -0.384 44.629 45.100 -0.145 0.000 0.961 131 G HN 0.868 nan 8.290 nan 0.000 0.616 132 V N 2.393 122.229 119.914 -0.130 0.000 2.289 132 V HA 0.287 4.405 4.120 -0.004 0.000 0.272 132 V C 1.316 177.404 176.094 -0.010 0.000 1.026 132 V CA -0.437 61.812 62.300 -0.087 0.000 0.807 132 V CB 0.977 32.726 31.823 -0.124 0.000 1.044 132 V HN 0.819 nan 8.190 nan 0.000 0.443 133 K N 3.022 123.419 120.400 -0.005 0.000 2.057 133 K HA 0.060 4.377 4.320 -0.004 0.000 0.207 133 K C 0.526 177.141 176.600 0.025 0.000 1.049 133 K CA 1.283 57.574 56.287 0.007 0.000 0.931 133 K CB 0.422 32.925 32.500 0.004 0.000 0.714 133 K HN 0.537 nan 8.250 nan 0.000 0.440 134 M N -1.328 118.295 119.600 0.038 0.000 2.389 134 M HA 0.316 4.793 4.480 -0.004 0.000 0.291 134 M C -1.494 174.845 176.300 0.065 0.000 1.128 134 M CA 0.113 55.442 55.300 0.048 0.000 0.942 134 M CB 2.362 34.981 32.600 0.033 0.000 1.783 134 M HN 0.399 nan 8.290 nan 0.000 0.501 135 G N 2.637 111.480 108.800 0.072 0.000 2.592 135 G HA2 -0.068 3.889 3.960 -0.004 0.000 0.684 135 G HA3 -0.068 3.889 3.960 -0.004 0.000 0.684 135 G C -1.729 173.235 174.900 0.107 0.000 1.291 135 G CA -0.650 44.494 45.100 0.072 0.000 0.891 135 G HN 0.728 nan 8.290 nan 0.000 0.544 136 D N -0.218 120.225 120.400 0.071 0.000 2.344 136 D HA 0.633 5.271 4.640 -0.004 0.000 0.244 136 D C 0.516 176.895 176.300 0.131 0.000 1.134 136 D CA 0.863 54.881 54.000 0.030 0.000 0.930 136 D CB 0.853 41.641 40.800 -0.021 0.000 1.175 136 D HN 0.715 nan 8.370 nan 0.000 0.437 137 F N -2.365 117.597 119.950 0.020 0.000 2.650 137 F HA 0.570 5.095 4.527 -0.004 0.000 0.320 137 F C -0.550 175.271 175.800 0.033 0.000 1.091 137 F CA -1.345 56.670 58.000 0.026 0.000 0.962 137 F CB 1.370 40.385 39.000 0.025 0.000 1.363 137 F HN -0.132 nan 8.300 nan 0.000 0.482 138 K N 2.048 122.613 120.400 0.274 0.000 2.183 138 K HA 0.438 4.755 4.320 -0.004 0.000 0.274 138 K C -0.911 175.831 176.600 0.237 0.000 1.009 138 K CA -0.852 55.526 56.287 0.151 0.000 0.888 138 K CB 1.337 33.918 32.500 0.135 0.000 1.078 138 K HN 0.529 nan 8.250 nan 0.000 0.459 139 M N 4.585 124.269 119.600 0.140 0.000 2.063 139 M HA 0.291 4.768 4.480 -0.004 0.000 0.348 139 M C -0.367 176.061 176.300 0.212 0.000 1.180 139 M CA -0.624 54.796 55.300 0.200 0.000 1.059 139 M CB 0.489 33.178 32.600 0.149 0.000 1.544 139 M HN 0.375 nan 8.290 nan 0.000 0.447 140 I N 2.688 123.350 120.570 0.153 0.000 2.365 140 I HA 0.109 4.276 4.170 -0.004 0.000 0.291 140 I C 0.511 176.568 176.117 -0.100 0.000 1.004 140 I CA -0.429 60.905 61.300 0.058 0.000 1.311 140 I CB 0.955 38.981 38.000 0.044 0.000 1.401 140 I HN 0.492 nan 8.210 nan 0.000 0.491 141 D N 4.979 125.224 120.400 -0.258 0.000 2.363 141 D HA -0.014 4.623 4.640 -0.004 0.000 0.263 141 D C 1.412 177.566 176.300 -0.244 0.000 1.258 141 D CA 0.089 53.756 54.000 -0.556 0.000 0.907 141 D CB 1.077 41.645 40.800 -0.386 0.000 1.107 141 D HN 0.691 nan 8.370 nan 0.000 0.495 142 T N 1.240 115.677 114.554 -0.195 0.000 2.915 142 T HA -0.188 4.159 4.350 -0.004 0.000 0.269 142 T C 1.951 176.606 174.700 -0.074 0.000 1.071 142 T CA 0.618 62.664 62.100 -0.090 0.000 1.132 142 T CB -0.137 68.703 68.868 -0.045 0.000 0.878 142 T HN 0.491 nan 8.240 nan 0.000 0.479 143 M N 0.363 119.919 119.600 -0.074 0.000 2.132 143 M HA -0.000 4.477 4.480 -0.004 0.000 0.263 143 M C 1.732 177.988 176.300 -0.073 0.000 1.065 143 M CA 1.581 56.849 55.300 -0.054 0.000 1.122 143 M CB -0.169 32.422 32.600 -0.016 0.000 1.365 143 M HN 0.155 nan 8.290 nan 0.000 0.411 144 I N 0.521 121.050 120.570 -0.069 0.000 2.233 144 I HA -0.191 3.976 4.170 -0.004 0.000 0.243 144 I C 2.344 178.417 176.117 -0.074 0.000 1.093 144 I CA 1.275 62.538 61.300 -0.061 0.000 1.380 144 I CB -1.506 36.489 38.000 -0.009 0.000 1.067 144 I HN 0.295 nan 8.210 nan 0.000 0.413 145 K N 1.617 121.977 120.400 -0.066 0.000 2.026 145 K HA -0.166 4.151 4.320 -0.004 0.000 0.208 145 K C 1.486 178.040 176.600 -0.077 0.000 1.048 145 K CA 1.790 58.038 56.287 -0.064 0.000 0.929 145 K CB -0.171 32.296 32.500 -0.054 0.000 0.713 145 K HN 0.239 nan 8.250 nan 0.000 0.439 146 D N -1.698 118.659 120.400 -0.072 0.000 2.346 146 D HA 0.083 4.721 4.640 -0.004 0.000 0.206 146 D C 1.440 177.696 176.300 -0.073 0.000 1.001 146 D CA 0.968 54.927 54.000 -0.068 0.000 0.871 146 D CB 0.683 41.452 40.800 -0.052 0.000 0.943 146 D HN 0.444 nan 8.370 nan 0.000 0.518 147 G N 0.121 108.870 108.800 -0.085 0.000 2.742 147 G HA2 0.118 4.075 3.960 -0.004 0.000 0.204 147 G HA3 0.118 4.075 3.960 -0.004 0.000 0.204 147 G C 1.309 176.141 174.900 -0.113 0.000 1.126 147 G CA -0.069 44.974 45.100 -0.095 0.000 0.829 147 G HN 0.157 nan 8.290 nan 0.000 0.574 148 L N 0.991 122.120 121.223 -0.157 0.000 2.966 148 L HA 0.325 4.662 4.340 -0.004 0.000 0.262 148 L C -0.112 176.566 176.870 -0.321 0.000 1.165 148 L CA 0.082 54.756 54.840 -0.276 0.000 0.978 148 L CB 1.306 43.123 42.059 -0.403 0.000 1.337 148 L HN -0.065 nan 8.230 nan 0.000 0.563 149 T N -0.398 114.055 114.554 -0.169 0.000 2.779 149 T HA 0.207 4.554 4.350 -0.004 0.000 0.280 149 T C -0.641 174.009 174.700 -0.084 0.000 0.987 149 T CA -0.417 61.623 62.100 -0.099 0.000 0.966 149 T CB 2.159 70.988 68.868 -0.065 0.000 0.933 149 T HN -0.049 nan 8.240 nan 0.000 0.442 150 D N 1.745 122.123 120.400 -0.038 0.000 2.424 150 D HA 0.385 5.022 4.640 -0.004 0.000 0.244 150 D C 1.061 177.228 176.300 -0.222 0.000 1.134 150 D CA -0.198 53.761 54.000 -0.067 0.000 0.881 150 D CB 0.823 41.651 40.800 0.046 0.000 1.191 150 D HN 0.530 nan 8.370 nan 0.000 0.445 151 A N 3.079 125.637 122.820 -0.436 0.000 2.067 151 A HA -0.025 4.292 4.320 -0.004 0.000 0.217 151 A C 1.440 178.572 177.584 -0.753 0.000 1.156 151 A CA 0.689 52.344 52.037 -0.636 0.000 0.683 151 A CB -0.444 18.080 19.000 -0.793 0.000 0.808 151 A HN 0.628 nan 8.150 nan 0.000 0.455 152 F N -2.577 117.241 119.950 -0.221 0.000 2.317 152 F HA 0.118 4.641 4.527 -0.007 0.000 0.293 152 F C 1.688 177.104 175.800 -0.638 0.000 1.085 152 F CA 0.719 58.451 58.000 -0.447 0.000 1.390 152 F CB -0.448 38.222 39.000 -0.550 0.000 1.077 152 F HN 0.235 nan 8.300 nan 0.000 0.517 153 Y N -0.817 119.362 120.300 -0.201 0.000 2.442 153 Y HA 0.416 4.964 4.550 -0.003 0.000 0.250 153 Y C 2.003 177.626 175.900 -0.462 0.000 1.113 153 Y CA 0.051 57.890 58.100 -0.436 0.000 1.273 153 Y CB 0.188 38.106 38.460 -0.905 0.000 1.138 153 Y HN 0.123 nan 8.280 nan 0.000 0.522 154 G N 0.027 108.692 108.800 -0.225 0.000 2.184 154 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.264 154 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.264 154 G C -0.080 174.827 174.900 0.012 0.000 0.975 154 G CA 0.550 45.590 45.100 -0.101 0.000 0.642 154 G HN 0.408 nan 8.290 nan 0.000 0.536 155 Y N -0.486 119.878 120.300 0.107 0.000 2.534 155 Y HA 0.811 5.359 4.550 -0.003 0.000 0.329 155 Y C 0.563 176.515 175.900 0.086 0.000 1.154 155 Y CA -2.937 55.225 58.100 0.103 0.000 1.192 155 Y CB 0.304 38.819 38.460 0.093 0.000 1.275 155 Y HN 0.255 nan 8.280 nan 0.000 0.491 156 H N 2.573 121.806 119.070 0.272 0.000 2.929 156 H HA 0.021 4.575 4.556 -0.004 0.000 0.358 156 H C 1.166 176.498 175.328 0.007 0.000 1.111 156 H CA 0.443 56.562 56.048 0.118 0.000 1.409 156 H CB 1.003 30.835 29.762 0.117 0.000 1.373 156 H HN 0.822 nan 8.280 nan 0.000 0.610 157 M N 3.269 122.876 119.600 0.011 0.000 2.192 157 M HA -0.141 4.336 4.480 -0.004 0.000 0.259 157 M C 2.303 178.426 176.300 -0.295 0.000 1.071 157 M CA 1.497 56.822 55.300 0.041 0.000 1.082 157 M CB -1.557 31.160 32.600 0.195 0.000 1.373 157 M HN 0.779 nan 8.290 nan 0.000 0.408 158 G N -0.777 107.729 108.800 -0.491 0.000 2.432 158 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.219 158 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.219 158 G C 1.548 175.762 174.900 -1.143 0.000 1.135 158 G CA 1.351 45.440 45.100 -1.684 0.000 0.767 158 G HN 0.425 nan 8.290 nan 0.000 0.550 159 T N 0.836 114.948 114.554 -0.736 0.000 2.867 159 T HA -0.125 4.223 4.350 -0.004 0.000 0.268 159 T C 2.812 177.174 174.700 -0.565 0.000 1.057 159 T CA 1.957 63.689 62.100 -0.612 0.000 1.136 159 T CB -0.408 67.962 68.868 -0.829 0.000 0.874 159 T HN 0.586 nan 8.240 nan 0.000 0.466 160 T N 0.743 115.039 114.554 -0.431 0.000 2.867 160 T HA 0.093 4.440 4.350 -0.004 0.000 0.268 160 T C 2.254 176.758 174.700 -0.326 0.000 1.057 160 T CA 1.042 62.985 62.100 -0.262 0.000 1.136 160 T CB -0.467 68.355 68.868 -0.077 0.000 0.874 160 T HN 0.285 nan 8.240 nan 0.000 0.466 161 A N 1.897 124.374 122.820 -0.571 0.000 1.933 161 A HA -0.096 4.221 4.320 -0.004 0.000 0.218 161 A C 2.452 179.835 177.584 -0.335 0.000 1.175 161 A CA 1.529 53.227 52.037 -0.564 0.000 0.628 161 A CB -0.581 17.753 19.000 -1.109 0.000 0.814 161 A HN 0.516 nan 8.150 nan 0.000 0.444 162 E N 0.381 120.382 120.200 -0.332 0.000 2.110 162 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 162 E C 1.681 178.195 176.600 -0.144 0.000 0.988 162 E CA 1.085 57.367 56.400 -0.195 0.000 0.804 162 E CB -0.419 29.169 29.700 -0.187 0.000 0.745 162 E HN 0.577 nan 8.360 nan 0.000 0.458 163 N N 0.567 119.162 118.700 -0.175 0.000 2.120 163 N HA -0.119 4.619 4.740 -0.004 0.000 0.188 163 N C 2.041 177.538 175.510 -0.022 0.000 1.024 163 N CA 0.794 53.780 53.050 -0.108 0.000 0.852 163 N CB -0.448 37.965 38.487 -0.123 0.000 1.003 163 N HN 0.003 nan 8.380 nan 0.000 0.424 164 V N 1.478 121.374 119.914 -0.029 0.000 2.307 164 V HA -0.170 3.947 4.120 -0.004 0.000 0.245 164 V C 2.400 178.562 176.094 0.114 0.000 1.045 164 V CA 1.742 64.079 62.300 0.062 0.000 1.024 164 V CB -1.008 30.773 31.823 -0.071 0.000 0.651 164 V HN 0.293 nan 8.190 nan 0.000 0.449 165 A N -0.424 122.402 122.820 0.010 0.000 1.908 165 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 165 A C 2.314 179.939 177.584 0.068 0.000 1.181 165 A CA 2.068 54.124 52.037 0.031 0.000 0.627 165 A CB -0.430 18.561 19.000 -0.014 0.000 0.818 165 A HN 0.539 nan 8.150 nan 0.000 0.445 166 K N -0.952 119.470 120.400 0.036 0.000 2.001 166 K HA -0.157 4.161 4.320 -0.004 0.000 0.208 166 K C 2.387 179.010 176.600 0.038 0.000 1.048 166 K CA 1.654 57.954 56.287 0.023 0.000 0.932 166 K CB -0.214 32.279 32.500 -0.011 0.000 0.715 166 K HN 0.585 nan 8.250 nan 0.000 0.437 167 Q N -0.867 118.974 119.800 0.069 0.000 2.124 167 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 167 Q C 1.297 177.251 176.000 -0.076 0.000 0.977 167 Q CA 1.431 57.234 55.803 0.000 0.000 0.850 167 Q CB 0.052 28.808 28.738 0.030 0.000 0.901 167 Q HN 0.386 nan 8.270 nan 0.000 0.429 168 W N 0.279 121.554 121.300 -0.042 0.000 3.278 168 W HA 0.162 4.819 4.660 -0.006 0.000 0.308 168 W C -0.112 176.389 176.519 -0.030 0.000 1.253 168 W CA -0.083 57.240 57.345 -0.037 0.000 1.759 168 W CB 0.526 29.961 29.460 -0.042 0.000 1.093 168 W HN 0.063 nan 8.180 nan 0.000 0.648 169 Q N 0.289 120.169 119.800 0.134 0.000 2.460 169 Q HA -0.204 4.133 4.340 -0.004 0.000 0.311 169 Q C -0.613 175.438 176.000 0.084 0.000 1.396 169 Q CA 0.462 56.309 55.803 0.074 0.000 0.838 169 Q CB -2.271 26.487 28.738 0.034 0.000 1.140 169 Q HN 0.313 nan 8.270 nan 0.000 0.415 170 L N 1.273 122.550 121.223 0.089 0.000 2.257 170 L HA 0.323 4.661 4.340 -0.004 0.000 0.290 170 L C 1.058 177.953 176.870 0.041 0.000 1.044 170 L CA -0.410 54.467 54.840 0.063 0.000 0.810 170 L CB 1.250 43.334 42.059 0.041 0.000 1.193 170 L HN 0.233 nan 8.230 nan 0.000 0.425 171 S N 2.107 117.831 115.700 0.041 0.000 2.600 171 S HA 0.167 4.634 4.470 -0.004 0.000 0.265 171 S C 0.988 175.611 174.600 0.038 0.000 1.325 171 S CA -0.610 57.611 58.200 0.036 0.000 1.002 171 S CB 1.550 64.771 63.200 0.036 0.000 0.921 171 S HN 0.691 nan 8.310 nan 0.000 0.554 172 R N 0.947 121.469 120.500 0.036 0.000 2.081 172 R HA -0.085 4.252 4.340 -0.004 0.000 0.235 172 R C 1.160 177.490 176.300 0.050 0.000 1.131 172 R CA 2.198 58.323 56.100 0.042 0.000 0.960 172 R CB -1.133 29.188 30.300 0.036 0.000 0.856 172 R HN 0.794 nan 8.270 nan 0.000 0.436 173 D N -0.071 120.356 120.400 0.045 0.000 2.144 173 D HA -0.145 4.492 4.640 -0.004 0.000 0.200 173 D C 1.614 177.951 176.300 0.062 0.000 0.978 173 D CA 1.353 55.382 54.000 0.048 0.000 0.833 173 D CB -0.175 40.648 40.800 0.039 0.000 0.961 173 D HN 0.509 nan 8.370 nan 0.000 0.470 174 E N 0.396 120.633 120.200 0.062 0.000 2.072 174 E HA -0.200 4.147 4.350 -0.004 0.000 0.191 174 E C 1.869 178.531 176.600 0.104 0.000 0.985 174 E CA 0.834 57.281 56.400 0.078 0.000 0.801 174 E CB 0.114 29.851 29.700 0.062 0.000 0.750 174 E HN 0.292 nan 8.360 nan 0.000 0.452 175 Q N 0.201 120.050 119.800 0.081 0.000 2.050 175 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 175 Q C 1.836 177.929 176.000 0.155 0.000 0.980 175 Q CA 1.640 57.504 55.803 0.101 0.000 0.840 175 Q CB 0.009 28.790 28.738 0.072 0.000 0.898 175 Q HN 0.293 nan 8.270 nan 0.000 0.424 176 D N 0.172 120.641 120.400 0.114 0.000 2.178 176 D HA -0.096 4.542 4.640 -0.004 0.000 0.202 176 D C 1.703 178.063 176.300 0.100 0.000 0.974 176 D CA 1.172 55.232 54.000 0.100 0.000 0.841 176 D CB -0.167 40.674 40.800 0.067 0.000 0.953 176 D HN 0.264 nan 8.370 nan 0.000 0.478 177 A N 0.373 123.256 122.820 0.106 0.000 1.877 177 A HA -0.165 4.152 4.320 -0.004 0.000 0.216 177 A C 2.123 179.778 177.584 0.117 0.000 1.186 177 A CA 0.954 53.047 52.037 0.092 0.000 0.620 177 A CB -1.086 17.966 19.000 0.087 0.000 0.822 177 A HN 0.260 nan 8.150 nan 0.000 0.443 178 F N 0.936 120.901 119.950 0.024 0.000 2.126 178 F HA -0.142 4.383 4.527 -0.004 0.000 0.299 178 F C 2.483 178.295 175.800 0.019 0.000 1.096 178 F CA 1.430 59.444 58.000 0.023 0.000 1.255 178 F CB -0.204 38.813 39.000 0.029 0.000 0.997 178 F HN 0.253 nan 8.300 nan 0.000 0.479 179 A N -0.521 122.422 122.820 0.205 0.000 1.897 179 A HA -0.076 4.241 4.320 -0.004 0.000 0.215 179 A C 2.243 179.819 177.584 -0.013 0.000 1.181 179 A CA 1.677 53.781 52.037 0.112 0.000 0.620 179 A CB -1.245 17.841 19.000 0.144 0.000 0.821 179 A HN 0.246 nan 8.150 nan 0.000 0.443 180 V N -0.038 119.871 119.914 -0.008 0.000 2.358 180 V HA -0.213 3.905 4.120 -0.004 0.000 0.246 180 V C 3.042 179.089 176.094 -0.078 0.000 1.047 180 V CA 1.749 64.029 62.300 -0.034 0.000 1.035 180 V CB -1.210 30.605 31.823 -0.014 0.000 0.658 180 V HN 0.596 nan 8.190 nan 0.000 0.452 181 A N -0.534 122.217 122.820 -0.114 0.000 1.908 181 A HA -0.265 4.052 4.320 -0.004 0.000 0.218 181 A C 2.567 180.021 177.584 -0.217 0.000 1.181 181 A CA 2.370 54.306 52.037 -0.169 0.000 0.627 181 A CB -0.798 18.078 19.000 -0.208 0.000 0.818 181 A HN 0.487 nan 8.150 nan 0.000 0.445 182 S N -1.150 114.376 115.700 -0.290 0.000 2.368 182 S HA -0.175 4.293 4.470 -0.004 0.000 0.224 182 S C 2.168 176.698 174.600 -0.116 0.000 1.029 182 S CA 1.447 59.500 58.200 -0.244 0.000 0.988 182 S CB -0.366 62.678 63.200 -0.259 0.000 0.838 182 S HN 0.599 nan 8.310 nan 0.000 0.462 183 Q N 0.993 120.736 119.800 -0.095 0.000 2.124 183 Q HA -0.043 4.295 4.340 -0.004 0.000 0.202 183 Q C 1.837 177.793 176.000 -0.074 0.000 0.977 183 Q CA 1.435 57.196 55.803 -0.071 0.000 0.850 183 Q CB -0.675 28.022 28.738 -0.068 0.000 0.901 183 Q HN 0.710 nan 8.270 nan 0.000 0.429 184 N N 0.194 118.843 118.700 -0.085 0.000 2.300 184 N HA -0.062 4.676 4.740 -0.004 0.000 0.179 184 N C 1.681 177.138 175.510 -0.089 0.000 1.016 184 N CA 0.401 53.398 53.050 -0.088 0.000 0.876 184 N CB 0.149 38.589 38.487 -0.079 0.000 0.979 184 N HN 0.136 nan 8.380 nan 0.000 0.432 185 K N 0.908 121.256 120.400 -0.087 0.000 2.062 185 K HA 0.016 4.333 4.320 -0.004 0.000 0.205 185 K C 2.143 178.714 176.600 -0.049 0.000 1.051 185 K CA 0.975 57.215 56.287 -0.079 0.000 0.941 185 K CB -0.046 32.402 32.500 -0.086 0.000 0.719 185 K HN 0.113 nan 8.250 nan 0.000 0.440 186 A N 1.587 124.407 122.820 0.001 0.000 1.877 186 A HA -0.227 4.090 4.320 -0.004 0.000 0.216 186 A C 2.057 179.683 177.584 0.069 0.000 1.186 186 A CA 1.570 53.680 52.037 0.122 0.000 0.620 186 A CB -0.469 18.613 19.000 0.137 0.000 0.822 186 A HN 0.364 nan 8.150 nan 0.000 0.443 187 E N -0.187 119.985 120.200 -0.046 0.000 2.070 187 E HA -0.199 4.148 4.350 -0.004 0.000 0.197 187 E C 2.207 178.709 176.600 -0.162 0.000 1.004 187 E CA 1.220 57.516 56.400 -0.175 0.000 0.805 187 E CB -0.260 29.270 29.700 -0.283 0.000 0.744 187 E HN 0.550 nan 8.360 nan 0.000 0.451 188 A N 1.133 123.872 122.820 -0.137 0.000 1.877 188 A HA -0.135 4.183 4.320 -0.004 0.000 0.216 188 A C 2.400 179.885 177.584 -0.165 0.000 1.186 188 A CA 2.027 53.984 52.037 -0.133 0.000 0.620 188 A CB -0.856 18.076 19.000 -0.113 0.000 0.822 188 A HN 0.417 nan 8.150 nan 0.000 0.443 189 A N -0.897 121.791 122.820 -0.220 0.000 1.933 189 A HA -0.223 4.095 4.320 -0.004 0.000 0.218 189 A C 2.210 179.500 177.584 -0.490 0.000 1.175 189 A CA 1.878 53.662 52.037 -0.421 0.000 0.628 189 A CB -0.575 18.042 19.000 -0.639 0.000 0.814 189 A HN 0.693 nan 8.150 nan 0.000 0.444 190 Q N -0.325 119.316 119.800 -0.266 0.000 2.079 190 Q HA -0.166 4.172 4.340 -0.004 0.000 0.200 190 Q C 1.973 177.947 176.000 -0.043 0.000 0.974 190 Q CA 1.724 57.505 55.803 -0.037 0.000 0.840 190 Q CB -0.114 28.748 28.738 0.207 0.000 0.898 190 Q HN 0.649 nan 8.270 nan 0.000 0.430 191 K N 0.037 120.396 120.400 -0.068 0.000 2.103 191 K HA -0.104 4.213 4.320 -0.004 0.000 0.204 191 K C 1.344 177.906 176.600 -0.062 0.000 1.052 191 K CA 1.214 57.472 56.287 -0.048 0.000 0.945 191 K CB 0.149 32.609 32.500 -0.066 0.000 0.722 191 K HN 0.233 nan 8.250 nan 0.000 0.443 192 D N -0.474 119.865 120.400 -0.101 0.000 2.371 192 D HA -0.012 4.626 4.640 -0.004 0.000 0.221 192 D C 0.937 177.178 176.300 -0.099 0.000 0.986 192 D CA 0.868 54.809 54.000 -0.098 0.000 0.899 192 D CB 0.371 41.099 40.800 -0.119 0.000 0.902 192 D HN 0.426 nan 8.370 nan 0.000 0.530 193 G N 0.969 109.703 108.800 -0.109 0.000 2.132 193 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.234 193 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.234 193 G C 1.113 175.939 174.900 -0.122 0.000 0.989 193 G CA 0.037 45.089 45.100 -0.080 0.000 0.676 193 G HN 0.327 nan 8.290 nan 0.000 0.522 194 R N -0.977 119.373 120.500 -0.250 0.000 2.276 194 R HA 0.166 4.504 4.340 -0.004 0.000 0.203 194 R C 1.375 177.518 176.300 -0.262 0.000 1.017 194 R CA 0.874 56.804 56.100 -0.283 0.000 1.010 194 R CB -0.176 29.899 30.300 -0.375 0.000 0.900 194 R HN 0.432 nan 8.270 nan 0.000 0.469 195 F N 0.504 120.431 119.950 -0.038 0.000 2.765 195 F HA 0.148 4.672 4.527 -0.004 0.000 0.302 195 F C 2.065 177.806 175.800 -0.099 0.000 1.111 195 F CA -0.124 57.840 58.000 -0.061 0.000 1.359 195 F CB -0.186 38.797 39.000 -0.030 0.000 1.097 195 F HN -0.135 nan 8.300 nan 0.000 0.577 196 K N 0.808 121.237 120.400 0.049 0.000 2.032 196 K HA -0.190 4.128 4.320 -0.004 0.000 0.209 196 K C 1.482 178.027 176.600 -0.092 0.000 1.048 196 K CA 2.061 58.345 56.287 -0.004 0.000 0.927 196 K CB -0.093 32.400 32.500 -0.011 0.000 0.712 196 K HN 0.026 nan 8.250 nan 0.000 0.441 197 D N 0.586 120.889 120.400 -0.162 0.000 2.117 197 D HA -0.187 4.451 4.640 -0.004 0.000 0.197 197 D C 1.916 177.777 176.300 -0.733 0.000 0.987 197 D CA 1.606 55.419 54.000 -0.313 0.000 0.829 197 D CB -0.118 40.538 40.800 -0.240 0.000 0.961 197 D HN 0.593 nan 8.370 nan 0.000 0.460 198 E N 0.586 120.292 120.200 -0.825 0.000 2.112 198 E HA -0.086 4.262 4.350 -0.004 0.000 0.190 198 E C 0.889 177.306 176.600 -0.305 0.000 0.979 198 E CA 0.262 56.150 56.400 -0.852 0.000 0.814 198 E CB -0.128 29.288 29.700 -0.474 0.000 0.762 198 E HN 0.202 nan 8.360 nan 0.000 0.460 199 I N 2.568 123.044 120.570 -0.158 0.000 2.556 199 I HA 0.003 4.170 4.170 -0.004 0.000 0.284 199 I C -0.093 176.003 176.117 -0.034 0.000 1.114 199 I CA -0.300 60.968 61.300 -0.054 0.000 1.418 199 I CB 1.450 39.450 38.000 0.001 0.000 1.394 199 I HN -0.000 nan 8.210 nan 0.000 0.552 200 V N 9.107 129.025 119.914 0.007 0.000 2.435 200 V HA 0.456 4.574 4.120 -0.004 0.000 0.290 200 V C -2.228 173.911 176.094 0.075 0.000 1.030 200 V CA -2.096 60.223 62.300 0.031 0.000 0.881 200 V CB 1.756 33.602 31.823 0.038 0.000 0.983 200 V HN 0.527 nan 8.190 nan 0.000 0.445 201 P HA 0.172 nan 4.420 nan 0.000 0.268 201 P C -1.393 175.992 177.300 0.142 0.000 1.205 201 P CA 0.237 63.398 63.100 0.103 0.000 0.771 201 P CB 0.199 31.931 31.700 0.053 0.000 0.858 202 F N 3.849 123.842 119.950 0.071 0.000 2.444 202 F HA 0.475 5.000 4.527 -0.004 0.000 0.342 202 F C -0.464 175.387 175.800 0.084 0.000 1.121 202 F CA -0.926 57.108 58.000 0.057 0.000 0.997 202 F CB 0.691 39.717 39.000 0.043 0.000 1.130 202 F HN 0.126 nan 8.300 nan 0.000 0.454 203 I N 7.417 127.564 120.570 -0.704 0.000 2.301 203 I HA 0.204 4.371 4.170 -0.004 0.000 0.292 203 I C -0.666 175.118 176.117 -0.555 0.000 1.046 203 I CA -0.811 60.221 61.300 -0.448 0.000 1.282 203 I CB 1.059 38.865 38.000 -0.323 0.000 1.409 203 I HN 0.234 nan 8.210 nan 0.000 0.484 204 V N 7.762 127.627 119.914 -0.082 0.000 2.353 204 V HA 0.135 4.252 4.120 -0.004 0.000 0.264 204 V C 0.597 176.707 176.094 0.026 0.000 1.049 204 V CA -0.707 61.666 62.300 0.121 0.000 0.896 204 V CB 0.361 32.355 31.823 0.284 0.000 1.025 204 V HN 0.613 nan 8.190 nan 0.000 0.475 205 K N 3.852 124.249 120.400 -0.006 0.000 2.379 205 K HA 0.460 4.777 4.320 -0.004 0.000 0.284 205 K C 0.487 177.095 176.600 0.013 0.000 1.044 205 K CA 0.042 56.319 56.287 -0.017 0.000 0.974 205 K CB 1.363 33.846 32.500 -0.028 0.000 0.962 205 K HN 0.823 nan 8.250 nan 0.000 0.474 206 G N 1.910 110.714 108.800 0.006 0.000 2.481 206 G HA2 0.177 4.135 3.960 -0.004 0.000 0.315 206 G HA3 0.177 4.135 3.960 -0.004 0.000 0.315 206 G C 0.832 175.734 174.900 0.004 0.000 1.231 206 G CA -0.743 44.364 45.100 0.011 0.000 0.968 206 G HN 0.552 nan 8.290 nan 0.000 0.482 207 R N 1.114 121.617 120.500 0.005 0.000 2.094 207 R HA -0.106 4.231 4.340 -0.004 0.000 0.239 207 R C 0.422 176.721 176.300 -0.000 0.000 1.137 207 R CA 1.057 57.159 56.100 0.002 0.000 0.943 207 R CB -0.476 29.826 30.300 0.003 0.000 0.850 207 R HN 0.409 nan 8.270 nan 0.000 0.433 208 K N 0.740 121.140 120.400 -0.000 0.000 3.095 208 K HA 0.341 4.658 4.320 -0.004 0.000 0.220 208 K C -0.519 176.079 176.600 -0.003 0.000 1.216 208 K CA 0.282 56.568 56.287 -0.002 0.000 1.167 208 K CB 1.140 33.639 32.500 -0.002 0.000 1.199 208 K HN 0.566 nan 8.250 nan 0.000 0.458 209 G N 1.156 109.954 108.800 -0.003 0.000 2.931 209 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.675 209 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.675 209 G C -1.617 173.281 174.900 -0.004 0.000 1.339 209 G CA -1.220 43.877 45.100 -0.005 0.000 0.866 209 G HN 0.131 nan 8.290 nan 0.000 0.616 210 D N -0.002 120.392 120.400 -0.010 0.000 2.313 210 D HA 0.655 5.292 4.640 -0.004 0.000 0.247 210 D C 0.552 176.849 176.300 -0.006 0.000 1.094 210 D CA 0.327 54.319 54.000 -0.014 0.000 0.925 210 D CB 1.425 42.205 40.800 -0.033 0.000 1.188 210 D HN 0.479 nan 8.370 nan 0.000 0.430 211 I N 0.809 121.382 120.570 0.005 0.000 2.466 211 I HA 0.181 4.348 4.170 -0.004 0.000 0.289 211 I C -0.143 175.992 176.117 0.030 0.000 1.026 211 I CA -0.478 60.833 61.300 0.018 0.000 1.078 211 I CB 2.109 40.127 38.000 0.031 0.000 1.249 211 I HN 0.067 nan 8.210 nan 0.000 0.429 212 T N 5.673 120.241 114.554 0.023 0.000 2.771 212 T HA 0.421 4.768 4.350 -0.004 0.000 0.291 212 T C -0.220 174.524 174.700 0.074 0.000 0.954 212 T CA -0.375 61.747 62.100 0.036 0.000 1.045 212 T CB 1.005 69.881 68.868 0.013 0.000 0.917 212 T HN 0.179 nan 8.240 nan 0.000 0.484 213 V N 4.800 124.804 119.914 0.150 0.000 2.328 213 V HA 0.330 4.448 4.120 -0.004 0.000 0.278 213 V C 0.260 176.452 176.094 0.163 0.000 1.021 213 V CA -0.691 61.699 62.300 0.150 0.000 0.838 213 V CB 1.248 33.196 31.823 0.209 0.000 0.999 213 V HN 1.002 nan 8.190 nan 0.000 0.447 214 D N 2.609 123.065 120.400 0.093 0.000 2.520 214 D HA 0.383 5.020 4.640 -0.004 0.000 0.223 214 D C 0.229 176.571 176.300 0.070 0.000 1.186 214 D CA 0.203 54.255 54.000 0.086 0.000 0.821 214 D CB 0.980 41.817 40.800 0.062 0.000 1.072 214 D HN 0.551 nan 8.370 nan 0.000 0.518 215 A N 0.253 123.105 122.820 0.055 0.000 2.414 215 A HA 0.475 4.793 4.320 -0.004 0.000 0.306 215 A C -0.961 176.638 177.584 0.024 0.000 1.054 215 A CA -0.785 51.285 52.037 0.054 0.000 0.724 215 A CB 1.196 20.229 19.000 0.056 0.000 1.267 215 A HN -0.032 nan 8.150 nan 0.000 0.418 216 D N 2.402 122.816 120.400 0.023 0.000 2.389 216 D HA 0.064 4.701 4.640 -0.004 0.000 0.263 216 D C 0.992 177.310 176.300 0.030 0.000 1.255 216 D CA 0.497 54.495 54.000 -0.003 0.000 0.914 216 D CB 0.845 41.602 40.800 -0.072 0.000 1.116 216 D HN 0.742 nan 8.370 nan 0.000 0.502 217 E N 1.553 121.758 120.200 0.008 0.000 2.478 217 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 217 E C 1.182 177.833 176.600 0.087 0.000 1.045 217 E CA 0.166 56.572 56.400 0.010 0.000 0.868 217 E CB -0.045 29.623 29.700 -0.053 0.000 0.885 217 E HN 0.457 nan 8.360 nan 0.000 0.505 218 Y N 1.836 122.123 120.300 -0.022 0.000 2.490 218 Y HA 0.221 4.768 4.550 -0.004 0.000 0.285 218 Y C 0.525 176.442 175.900 0.028 0.000 1.117 218 Y CA -0.690 57.410 58.100 0.001 0.000 1.262 218 Y CB 0.259 38.721 38.460 0.004 0.000 1.043 218 Y HN -0.128 nan 8.280 nan 0.000 0.553 219 I N 4.602 125.175 120.570 0.005 0.000 2.662 219 I HA -0.048 4.120 4.170 -0.004 0.000 0.285 219 I C 0.162 176.297 176.117 0.030 0.000 1.161 219 I CA 0.379 61.675 61.300 -0.007 0.000 1.415 219 I CB 0.227 38.301 38.000 0.123 0.000 1.385 219 I HN 0.089 nan 8.210 nan 0.000 0.552 220 R N 5.182 125.657 120.500 -0.042 0.000 2.308 220 R HA 0.402 4.740 4.340 -0.004 0.000 0.305 220 R C -0.823 175.571 176.300 0.157 0.000 1.053 220 R CA -0.873 55.248 56.100 0.034 0.000 0.957 220 R CB 0.471 30.737 30.300 -0.056 0.000 1.022 220 R HN 0.443 nan 8.270 nan 0.000 0.461 221 H N 1.061 120.102 119.070 -0.050 0.000 2.646 221 H HA 0.215 4.768 4.556 -0.005 0.000 0.325 221 H C 1.210 176.518 175.328 -0.033 0.000 1.075 221 H CA 0.515 56.543 56.048 -0.034 0.000 1.421 221 H CB 1.191 30.939 29.762 -0.024 0.000 1.461 221 H HN 0.979 nan 8.280 nan 0.000 0.525 222 G N 1.963 110.776 108.800 0.022 0.000 2.273 222 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.280 222 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.280 222 G C 0.415 175.313 174.900 -0.003 0.000 1.047 222 G CA 0.122 45.224 45.100 0.003 0.000 0.869 222 G HN 0.918 nan 8.290 nan 0.000 0.502 223 A N 0.335 123.146 122.820 -0.015 0.000 2.520 223 A HA 0.633 4.951 4.320 -0.004 0.000 0.245 223 A C 1.038 178.612 177.584 -0.017 0.000 1.072 223 A CA 1.197 53.223 52.037 -0.019 0.000 0.761 223 A CB 0.216 19.197 19.000 -0.033 0.000 1.004 223 A HN 1.899 nan 8.150 nan 0.000 0.499 224 T N 0.801 115.349 114.554 -0.010 0.000 2.925 224 T HA 0.440 4.788 4.350 -0.004 0.000 0.285 224 T C 0.891 175.590 174.700 -0.002 0.000 1.021 224 T CA -0.611 61.485 62.100 -0.006 0.000 1.042 224 T CB 1.092 69.958 68.868 -0.003 0.000 1.037 224 T HN 0.517 nan 8.240 nan 0.000 0.481 225 L N 1.296 122.520 121.223 0.001 0.000 2.042 225 L HA -0.017 4.320 4.340 -0.004 0.000 0.210 225 L C 1.857 178.734 176.870 0.011 0.000 1.076 225 L CA 2.013 56.859 54.840 0.009 0.000 0.749 225 L CB -0.900 41.166 42.059 0.011 0.000 0.893 225 L HN 0.749 nan 8.230 nan 0.000 0.432 226 D N -1.000 119.404 120.400 0.007 0.000 2.149 226 D HA -0.189 4.448 4.640 -0.004 0.000 0.198 226 D C 2.438 178.743 176.300 0.007 0.000 0.990 226 D CA 1.485 55.489 54.000 0.007 0.000 0.839 226 D CB -0.291 40.512 40.800 0.005 0.000 0.948 226 D HN 0.574 nan 8.370 nan 0.000 0.460 227 S N -0.263 115.440 115.700 0.005 0.000 2.368 227 S HA -0.176 4.292 4.470 -0.004 0.000 0.225 227 S C 1.968 176.574 174.600 0.009 0.000 1.030 227 S CA 0.879 59.082 58.200 0.005 0.000 0.999 227 S CB -0.199 63.001 63.200 -0.000 0.000 0.844 227 S HN 0.006 nan 8.310 nan 0.000 0.459 228 M N 2.235 121.843 119.600 0.014 0.000 2.132 228 M HA 0.278 4.755 4.480 -0.004 0.000 0.263 228 M C 2.390 178.704 176.300 0.025 0.000 1.065 228 M CA 1.458 56.772 55.300 0.024 0.000 1.122 228 M CB -1.068 31.551 32.600 0.032 0.000 1.365 228 M HN 0.492 nan 8.290 nan 0.000 0.411 229 A N -1.007 121.825 122.820 0.021 0.000 2.015 229 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 229 A C 2.150 179.743 177.584 0.015 0.000 1.163 229 A CA 1.407 53.456 52.037 0.020 0.000 0.646 229 A CB -0.569 18.441 19.000 0.018 0.000 0.806 229 A HN 0.465 nan 8.150 nan 0.000 0.448 230 K N -0.628 119.779 120.400 0.012 0.000 2.365 230 K HA 0.187 4.505 4.320 -0.004 0.000 0.197 230 K C 0.019 176.622 176.600 0.005 0.000 1.042 230 K CA -0.111 56.181 56.287 0.008 0.000 0.987 230 K CB -0.159 32.344 32.500 0.005 0.000 0.779 230 K HN 0.451 nan 8.250 nan 0.000 0.484 231 L N 1.477 122.705 121.223 0.008 0.000 2.467 231 L HA 0.083 4.420 4.340 -0.004 0.000 0.270 231 L C 0.508 177.377 176.870 -0.003 0.000 1.205 231 L CA -0.129 54.713 54.840 0.002 0.000 0.828 231 L CB 0.209 42.273 42.059 0.008 0.000 1.101 231 L HN -0.033 nan 8.230 nan 0.000 0.479 232 R N 1.586 122.076 120.500 -0.016 0.000 2.410 232 R HA 0.304 4.641 4.340 -0.004 0.000 0.288 232 R C -2.292 173.984 176.300 -0.039 0.000 1.051 232 R CA -1.483 54.602 56.100 -0.025 0.000 1.021 232 R CB 0.702 30.981 30.300 -0.036 0.000 1.032 232 R HN 0.321 nan 8.270 nan 0.000 0.481 233 P HA 0.005 nan 4.420 nan 0.000 0.268 233 P C -0.554 176.674 177.300 -0.120 0.000 1.204 233 P CA 0.237 63.315 63.100 -0.035 0.000 0.768 233 P CB 1.188 32.886 31.700 -0.005 0.000 0.842 234 A N 1.985 124.660 122.820 -0.240 0.000 2.081 234 A HA 0.061 4.378 4.320 -0.004 0.000 0.214 234 A C 0.972 178.090 177.584 -0.777 0.000 1.158 234 A CA 1.100 52.774 52.037 -0.606 0.000 0.724 234 A CB -0.713 17.704 19.000 -0.972 0.000 0.826 234 A HN 0.508 nan 8.150 nan 0.000 0.463 235 F N -1.279 118.631 119.950 -0.068 0.000 2.581 235 F HA 0.292 4.817 4.527 -0.003 0.000 0.278 235 F C 0.337 176.096 175.800 -0.068 0.000 1.000 235 F CA -0.473 57.475 58.000 -0.086 0.000 1.230 235 F CB 0.480 39.403 39.000 -0.129 0.000 1.008 235 F HN 0.006 nan 8.300 nan 0.000 0.695 236 D N 0.391 120.858 120.400 0.111 0.000 2.375 236 D HA 0.230 4.868 4.640 -0.004 0.000 0.247 236 D C 0.513 176.822 176.300 0.016 0.000 1.061 236 D CA -0.122 53.902 54.000 0.041 0.000 0.834 236 D CB 1.921 42.731 40.800 0.016 0.000 1.247 236 D HN -0.243 nan 8.370 nan 0.000 0.489 237 K N 1.645 122.049 120.400 0.007 0.000 2.288 237 K HA -0.049 4.269 4.320 -0.004 0.000 0.201 237 K C 0.695 177.296 176.600 0.001 0.000 1.048 237 K CA 0.787 57.074 56.287 -0.001 0.000 0.956 237 K CB 0.030 32.530 32.500 -0.000 0.000 0.746 237 K HN 0.605 nan 8.250 nan 0.000 0.461 238 E N -0.401 119.800 120.200 0.003 0.000 2.609 238 E HA 0.300 4.648 4.350 -0.004 0.000 0.208 238 E C 0.546 177.149 176.600 0.005 0.000 1.013 238 E CA -0.422 55.980 56.400 0.003 0.000 1.093 238 E CB 0.413 30.115 29.700 0.002 0.000 1.129 238 E HN 0.035 nan 8.360 nan 0.000 0.450 239 G N 0.087 108.893 108.800 0.009 0.000 2.568 239 G HA2 0.233 4.191 3.960 -0.004 0.000 0.293 239 G HA3 0.233 4.191 3.960 -0.004 0.000 0.293 239 G C 0.243 175.158 174.900 0.024 0.000 1.347 239 G CA -0.046 45.063 45.100 0.015 0.000 1.039 239 G HN 0.097 nan 8.290 nan 0.000 0.523 240 T N -1.802 112.772 114.554 0.034 0.000 2.958 240 T HA 0.199 4.546 4.350 -0.004 0.000 0.256 240 T C 0.323 175.066 174.700 0.071 0.000 0.983 240 T CA 0.014 62.138 62.100 0.041 0.000 0.924 240 T CB 0.071 68.957 68.868 0.030 0.000 1.136 240 T HN 0.197 nan 8.240 nan 0.000 0.506 241 V N 3.832 123.808 119.914 0.104 0.000 2.461 241 V HA 0.559 4.676 4.120 -0.004 0.000 0.275 241 V C 0.722 176.940 176.094 0.207 0.000 1.047 241 V CA -0.238 62.175 62.300 0.188 0.000 0.955 241 V CB 0.848 32.797 31.823 0.210 0.000 0.988 241 V HN 0.647 nan 8.190 nan 0.000 0.471 242 T N 1.667 116.331 114.554 0.183 0.000 2.888 242 T HA 0.683 5.031 4.350 -0.004 0.000 0.288 242 T C 1.053 175.824 174.700 0.119 0.000 1.063 242 T CA -0.050 62.101 62.100 0.084 0.000 1.010 242 T CB 1.982 70.880 68.868 0.051 0.000 1.214 242 T HN 0.614 nan 8.240 nan 0.000 0.533 243 A N 0.291 123.131 122.820 0.033 0.000 1.972 243 A HA 0.204 4.521 4.320 -0.004 0.000 0.219 243 A C 2.306 179.948 177.584 0.096 0.000 1.169 243 A CA 1.932 54.007 52.037 0.063 0.000 0.635 243 A CB -1.616 17.395 19.000 0.018 0.000 0.810 243 A HN 1.161 nan 8.150 nan 0.000 0.446 244 G N 0.744 109.589 108.800 0.076 0.000 2.408 244 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.217 244 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.217 244 G C 1.016 175.975 174.900 0.100 0.000 1.150 244 G CA 1.144 46.286 45.100 0.070 0.000 0.776 244 G HN 0.781 nan 8.290 nan 0.000 0.542 245 N N 0.004 118.787 118.700 0.138 0.000 2.238 245 N HA 0.494 5.231 4.740 -0.004 0.000 0.222 245 N C 0.153 175.788 175.510 0.209 0.000 1.133 245 N CA 0.183 53.335 53.050 0.171 0.000 0.854 245 N CB 0.529 39.116 38.487 0.166 0.000 1.041 245 N HN 0.300 nan 8.380 nan 0.000 0.510 246 A N -0.845 122.086 122.820 0.185 0.000 2.354 246 A HA 0.731 5.048 4.320 -0.004 0.000 0.321 246 A C -0.013 177.576 177.584 0.008 0.000 1.125 246 A CA -0.693 51.388 52.037 0.075 0.000 0.799 246 A CB 1.289 20.433 19.000 0.240 0.000 1.293 246 A HN 0.180 nan 8.150 nan 0.000 0.452 247 S N -0.694 114.915 115.700 -0.152 0.000 2.641 247 S HA 0.618 5.085 4.470 -0.004 0.000 0.261 247 S C 0.731 175.343 174.600 0.020 0.000 1.257 247 S CA 0.243 58.439 58.200 -0.007 0.000 0.983 247 S CB 0.661 63.817 63.200 -0.074 0.000 0.990 247 S HN 1.352 nan 8.310 nan 0.000 0.572 248 G N -0.101 108.679 108.800 -0.034 0.000 2.828 248 G HA2 0.607 4.564 3.960 -0.004 0.000 0.244 248 G HA3 0.607 4.564 3.960 -0.004 0.000 0.244 248 G C -1.394 173.352 174.900 -0.257 0.000 1.365 248 G CA -0.848 44.127 45.100 -0.207 0.000 1.041 248 G HN 0.689 nan 8.290 nan 0.000 0.560 249 L N 0.640 121.647 121.223 -0.360 0.000 2.287 249 L HA 0.489 4.827 4.340 -0.004 0.000 0.287 249 L C -0.620 176.101 176.870 -0.249 0.000 1.022 249 L CA -0.582 54.020 54.840 -0.396 0.000 0.814 249 L CB 1.510 43.062 42.059 -0.846 0.000 1.217 249 L HN 0.463 nan 8.230 nan 0.000 0.420 250 N N 0.966 119.578 118.700 -0.147 0.000 2.610 250 N HA 0.498 5.235 4.740 -0.004 0.000 0.264 250 N C -1.836 173.679 175.510 0.009 0.000 1.348 250 N CA -0.932 52.074 53.050 -0.073 0.000 0.819 250 N CB 2.010 40.405 38.487 -0.155 0.000 1.521 250 N HN 0.410 nan 8.380 nan 0.000 0.497 251 D N -0.295 120.147 120.400 0.070 0.000 2.342 251 D HA 0.750 5.387 4.640 -0.004 0.000 0.243 251 D C -0.090 176.270 176.300 0.099 0.000 1.019 251 D CA -0.321 53.736 54.000 0.096 0.000 0.864 251 D CB 1.929 42.853 40.800 0.206 0.000 1.315 251 D HN 0.648 nan 8.370 nan 0.000 0.468 252 G N -0.838 107.944 108.800 -0.031 0.000 2.328 252 G HA2 0.609 4.566 3.960 -0.004 0.000 0.295 252 G HA3 0.609 4.566 3.960 -0.004 0.000 0.295 252 G C -1.985 172.834 174.900 -0.135 0.000 1.413 252 G CA -0.272 44.781 45.100 -0.079 0.000 0.817 252 G HN 0.624 nan 8.290 nan 0.000 0.546 253 A N -1.187 121.549 122.820 -0.139 0.000 2.556 253 A HA 1.144 5.462 4.320 -0.004 0.000 0.294 253 A C -0.327 177.217 177.584 -0.067 0.000 1.091 253 A CA 0.160 52.130 52.037 -0.113 0.000 0.704 253 A CB 1.655 20.567 19.000 -0.146 0.000 1.300 253 A HN 2.624 nan 8.150 nan 0.000 0.406 254 A N -0.434 122.358 122.820 -0.048 0.000 2.566 254 A HA 0.989 5.307 4.320 -0.004 0.000 0.297 254 A C -0.563 177.010 177.584 -0.020 0.000 1.059 254 A CA 0.179 52.205 52.037 -0.019 0.000 0.691 254 A CB 1.034 20.031 19.000 -0.005 0.000 1.282 254 A HN 2.704 nan 8.150 nan 0.000 0.401 255 A N 0.032 122.853 122.820 0.001 0.000 2.599 255 A HA 1.041 5.359 4.320 -0.004 0.000 0.290 255 A C -0.589 177.002 177.584 0.012 0.000 1.101 255 A CA -0.010 52.020 52.037 -0.010 0.000 0.674 255 A CB 0.951 19.935 19.000 -0.026 0.000 1.277 255 A HN 2.657 nan 8.150 nan 0.000 0.419 256 A N -0.210 122.604 122.820 -0.009 0.000 2.435 256 A HA 0.764 5.082 4.320 -0.004 0.000 0.304 256 A C -1.434 176.139 177.584 -0.018 0.000 1.064 256 A CA -0.446 51.588 52.037 -0.004 0.000 0.727 256 A CB 1.373 20.364 19.000 -0.015 0.000 1.284 256 A HN 1.917 nan 8.150 nan 0.000 0.415 257 L N 2.050 123.267 121.223 -0.009 0.000 2.296 257 L HA 0.739 5.077 4.340 -0.004 0.000 0.286 257 L C -1.231 175.629 176.870 -0.017 0.000 1.023 257 L CA -0.204 54.628 54.840 -0.013 0.000 0.812 257 L CB 0.848 42.906 42.059 -0.002 0.000 1.223 257 L HN 0.627 nan 8.230 nan 0.000 0.421 258 L N 6.541 127.751 121.223 -0.021 0.000 2.342 258 L HA 0.760 5.097 4.340 -0.004 0.000 0.271 258 L C -0.167 176.697 176.870 -0.010 0.000 1.008 258 L CA -0.628 54.201 54.840 -0.019 0.000 0.818 258 L CB 1.840 43.881 42.059 -0.029 0.000 1.296 258 L HN 0.798 nan 8.230 nan 0.000 0.427 259 M N -0.037 119.560 119.600 -0.005 0.000 2.949 259 M HA 0.458 4.936 4.480 -0.004 0.000 0.270 259 M C -0.716 175.587 176.300 0.005 0.000 1.221 259 M CA -0.785 54.516 55.300 0.001 0.000 0.818 259 M CB 2.015 34.616 32.600 0.002 0.000 1.635 259 M HN 0.465 nan 8.290 nan 0.000 0.492 260 S N -0.278 115.427 115.700 0.008 0.000 2.579 260 S HA 0.104 4.571 4.470 -0.004 0.000 0.275 260 S C 0.710 175.317 174.600 0.011 0.000 1.345 260 S CA 0.516 58.723 58.200 0.011 0.000 1.031 260 S CB 1.182 64.390 63.200 0.013 0.000 0.892 260 S HN 0.972 nan 8.310 nan 0.000 0.529 261 E N 2.191 122.399 120.200 0.013 0.000 2.118 261 E HA -0.183 4.164 4.350 -0.004 0.000 0.195 261 E C 1.991 178.598 176.600 0.012 0.000 0.992 261 E CA 1.353 57.761 56.400 0.013 0.000 0.804 261 E CB -0.600 29.111 29.700 0.018 0.000 0.741 261 E HN 0.871 nan 8.360 nan 0.000 0.458 262 A N 0.653 123.480 122.820 0.013 0.000 1.968 262 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 262 A C 2.015 179.605 177.584 0.010 0.000 1.169 262 A CA 1.459 53.503 52.037 0.012 0.000 0.638 262 A CB -0.458 18.549 19.000 0.012 0.000 0.812 262 A HN 0.406 nan 8.150 nan 0.000 0.446 263 E N 0.188 120.394 120.200 0.010 0.000 2.106 263 E HA -0.050 4.298 4.350 -0.004 0.000 0.192 263 E C 2.017 178.621 176.600 0.008 0.000 0.984 263 E CA 1.229 57.634 56.400 0.009 0.000 0.806 263 E CB -0.320 29.385 29.700 0.008 0.000 0.750 263 E HN 0.481 nan 8.360 nan 0.000 0.458 264 A N 0.313 123.137 122.820 0.007 0.000 1.883 264 A HA -0.238 4.080 4.320 -0.004 0.000 0.217 264 A C 2.423 180.011 177.584 0.007 0.000 1.186 264 A CA 2.013 54.054 52.037 0.006 0.000 0.624 264 A CB -1.185 17.818 19.000 0.005 0.000 0.822 264 A HN 0.353 nan 8.150 nan 0.000 0.444 265 S N -0.784 114.920 115.700 0.008 0.000 2.353 265 S HA -0.222 4.245 4.470 -0.004 0.000 0.222 265 S C 2.192 176.796 174.600 0.008 0.000 1.035 265 S CA 1.619 59.824 58.200 0.008 0.000 1.025 265 S CB -0.369 62.836 63.200 0.009 0.000 0.902 265 S HN 0.598 nan 8.310 nan 0.000 0.440 266 R N 0.230 120.735 120.500 0.008 0.000 2.103 266 R HA -0.050 4.288 4.340 -0.004 0.000 0.242 266 R C 2.492 178.796 176.300 0.007 0.000 1.142 266 R CA 1.773 57.877 56.100 0.008 0.000 0.960 266 R CB -0.253 30.052 30.300 0.008 0.000 0.858 266 R HN 0.409 nan 8.270 nan 0.000 0.439 267 R N -0.969 119.535 120.500 0.007 0.000 2.275 267 R HA 0.066 4.404 4.340 -0.004 0.000 0.199 267 R C 1.013 177.317 176.300 0.007 0.000 0.989 267 R CA 0.581 56.685 56.100 0.007 0.000 1.016 267 R CB 0.498 30.803 30.300 0.007 0.000 0.918 267 R HN 0.425 nan 8.270 nan 0.000 0.473 268 G N 1.510 110.314 108.800 0.007 0.000 2.137 268 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.237 268 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.237 268 G C 0.107 175.011 174.900 0.007 0.000 1.002 268 G CA -0.288 44.816 45.100 0.007 0.000 0.702 268 G HN 0.216 nan 8.290 nan 0.000 0.515 269 I N 0.491 121.064 120.570 0.006 0.000 2.441 269 I HA 0.264 4.431 4.170 -0.004 0.000 0.287 269 I C 0.735 176.854 176.117 0.003 0.000 1.049 269 I CA -0.521 60.782 61.300 0.005 0.000 1.381 269 I CB 1.381 39.384 38.000 0.005 0.000 1.409 269 I HN 0.110 nan 8.210 nan 0.000 0.523 270 Q N 9.345 129.145 119.800 0.001 0.000 2.406 270 Q HA 0.355 4.692 4.340 -0.004 0.000 0.242 270 Q C -2.455 173.537 176.000 -0.013 0.000 1.036 270 Q CA -1.852 53.949 55.803 -0.003 0.000 0.904 270 Q CB 0.618 29.355 28.738 -0.002 0.000 1.244 270 Q HN 0.242 nan 8.270 nan 0.000 0.478 271 P HA 0.009 nan 4.420 nan 0.000 0.272 271 P C 0.075 177.345 177.300 -0.049 0.000 1.230 271 P CA -0.511 62.572 63.100 -0.028 0.000 0.788 271 P CB 0.745 32.435 31.700 -0.016 0.000 0.949 272 L N 0.251 121.425 121.223 -0.082 0.000 2.217 272 L HA 0.237 4.575 4.340 -0.004 0.000 0.211 272 L C 1.228 178.047 176.870 -0.085 0.000 1.107 272 L CA 1.395 56.155 54.840 -0.134 0.000 0.783 272 L CB -1.378 40.544 42.059 -0.229 0.000 0.919 272 L HN 0.691 nan 8.230 nan 0.000 0.442 273 G N -1.423 107.350 108.800 -0.045 0.000 2.411 273 G HA2 0.317 4.274 3.960 -0.004 0.000 0.295 273 G HA3 0.317 4.274 3.960 -0.004 0.000 0.295 273 G C -1.345 173.562 174.900 0.012 0.000 1.542 273 G CA -0.918 44.178 45.100 -0.007 0.000 0.814 273 G HN -0.068 nan 8.290 nan 0.000 0.557 274 R N 0.770 121.294 120.500 0.039 0.000 2.312 274 R HA 0.581 4.919 4.340 -0.004 0.000 0.311 274 R C -0.134 176.198 176.300 0.054 0.000 1.004 274 R CA -0.790 55.336 56.100 0.044 0.000 0.902 274 R CB 0.700 31.035 30.300 0.058 0.000 1.073 274 R HN 0.415 nan 8.270 nan 0.000 0.457 275 I N 6.084 126.678 120.570 0.039 0.000 2.421 275 I HA -0.054 4.114 4.170 -0.004 0.000 0.291 275 I C 1.477 177.612 176.117 0.030 0.000 1.089 275 I CA -0.060 61.265 61.300 0.042 0.000 1.354 275 I CB 1.453 39.478 38.000 0.041 0.000 1.413 275 I HN 0.607 nan 8.210 nan 0.000 0.513 276 V N 4.388 124.293 119.914 -0.014 0.000 2.725 276 V HA 0.131 4.248 4.120 -0.004 0.000 0.247 276 V C 0.731 176.741 176.094 -0.140 0.000 1.058 276 V CA 1.442 63.680 62.300 -0.103 0.000 1.080 276 V CB 0.248 31.962 31.823 -0.181 0.000 0.713 276 V HN 0.833 nan 8.190 nan 0.000 0.465 277 S N -0.659 114.980 115.700 -0.101 0.000 2.595 277 S HA 0.582 5.050 4.470 -0.004 0.000 0.270 277 S C -1.404 173.247 174.600 0.084 0.000 1.145 277 S CA -0.269 57.883 58.200 -0.079 0.000 0.825 277 S CB 1.200 64.252 63.200 -0.247 0.000 1.107 277 S HN 1.382 nan 8.310 nan 0.000 0.461 278 W N 0.364 121.621 121.300 -0.072 0.000 3.074 278 W HA 0.837 5.492 4.660 -0.008 0.000 0.332 278 W C -1.796 174.709 176.519 -0.023 0.000 1.253 278 W CA -0.809 56.515 57.345 -0.036 0.000 1.180 278 W CB 0.978 30.427 29.460 -0.017 0.000 1.445 278 W HN 1.532 nan 8.180 nan 0.000 0.573 279 A N 1.306 124.070 122.820 -0.094 0.000 2.589 279 A HA 0.672 4.989 4.320 -0.004 0.000 0.296 279 A C -1.605 176.015 177.584 0.061 0.000 1.062 279 A CA -0.423 51.416 52.037 -0.330 0.000 0.686 279 A CB 1.722 20.591 19.000 -0.218 0.000 1.282 279 A HN 0.799 nan 8.150 nan 0.000 0.404 280 T N 0.494 115.061 114.554 0.021 0.000 2.916 280 T HA 0.663 5.010 4.350 -0.004 0.000 0.298 280 T C -1.535 173.202 174.700 0.062 0.000 1.031 280 T CA -0.291 61.904 62.100 0.158 0.000 0.993 280 T CB 1.085 70.139 68.868 0.310 0.000 1.045 280 T HN 1.198 nan 8.240 nan 0.000 0.454 281 V N 3.088 123.039 119.914 0.062 0.000 2.925 281 V HA 0.802 4.919 4.120 -0.004 0.000 0.311 281 V C 0.800 176.923 176.094 0.049 0.000 1.104 281 V CA -0.848 61.474 62.300 0.036 0.000 0.954 281 V CB 2.213 34.045 31.823 0.015 0.000 1.022 281 V HN 1.087 nan 8.190 nan 0.000 0.427 282 G N 1.369 110.192 108.800 0.039 0.000 2.448 282 G HA2 0.661 4.618 3.960 -0.004 0.000 0.285 282 G HA3 0.661 4.618 3.960 -0.004 0.000 0.285 282 G C -0.495 174.425 174.900 0.034 0.000 1.176 282 G CA -0.057 45.067 45.100 0.040 0.000 0.852 282 G HN 1.175 nan 8.290 nan 0.000 0.530 283 V N -1.141 118.798 119.914 0.041 0.000 3.167 283 V HA 0.634 4.751 4.120 -0.004 0.000 0.310 283 V C -0.405 175.711 176.094 0.038 0.000 1.207 283 V CA -1.331 60.993 62.300 0.040 0.000 1.059 283 V CB 1.776 33.632 31.823 0.054 0.000 1.079 283 V HN 0.616 nan 8.190 nan 0.000 0.446 284 D N 1.987 122.410 120.400 0.038 0.000 2.531 284 D HA 0.193 4.831 4.640 -0.004 0.000 0.239 284 D C -1.537 174.812 176.300 0.083 0.000 1.144 284 D CA -1.177 52.850 54.000 0.045 0.000 0.869 284 D CB 1.599 42.426 40.800 0.044 0.000 1.160 284 D HN 0.397 nan 8.370 nan 0.000 0.484 285 P HA -0.177 nan 4.420 nan 0.000 0.217 285 P C 0.946 178.365 177.300 0.198 0.000 1.148 285 P CA 1.493 64.721 63.100 0.213 0.000 0.828 285 P CB 0.144 32.062 31.700 0.364 0.000 0.783 286 K N -0.483 119.997 120.400 0.133 0.000 2.209 286 K HA -0.038 4.279 4.320 -0.004 0.000 0.204 286 K C 0.978 177.594 176.600 0.026 0.000 1.048 286 K CA 1.362 57.663 56.287 0.022 0.000 0.940 286 K CB -0.217 32.212 32.500 -0.117 0.000 0.729 286 K HN 0.179 nan 8.250 nan 0.000 0.451 287 V N -0.897 119.046 119.914 0.047 0.000 2.727 287 V HA 0.127 4.244 4.120 -0.004 0.000 0.336 287 V C 0.932 177.058 176.094 0.053 0.000 1.228 287 V CA -0.545 61.779 62.300 0.041 0.000 1.270 287 V CB 0.051 31.917 31.823 0.071 0.000 1.486 287 V HN 0.118 nan 8.190 nan 0.000 0.638 288 M N 0.660 120.299 119.600 0.066 0.000 2.267 288 M HA 0.154 4.631 4.480 -0.004 0.000 0.263 288 M C 1.785 178.123 176.300 0.064 0.000 1.063 288 M CA 2.533 57.882 55.300 0.080 0.000 1.090 288 M CB -1.370 31.296 32.600 0.110 0.000 1.392 288 M HN 0.314 nan 8.290 nan 0.000 0.422 289 G N 0.081 108.904 108.800 0.038 0.000 2.527 289 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.219 289 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.219 289 G C 1.530 176.418 174.900 -0.021 0.000 1.117 289 G CA 1.233 46.345 45.100 0.019 0.000 0.759 289 G HN 0.724 nan 8.290 nan 0.000 0.556 290 T N -2.422 112.129 114.554 -0.006 0.000 3.100 290 T HA 0.225 4.572 4.350 -0.004 0.000 0.253 290 T C 2.324 177.039 174.700 0.026 0.000 1.118 290 T CA 0.973 63.070 62.100 -0.005 0.000 1.058 290 T CB 0.247 69.160 68.868 0.075 0.000 0.953 290 T HN 0.144 nan 8.240 nan 0.000 0.515 291 G N 2.790 111.616 108.800 0.043 0.000 2.469 291 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.220 291 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.220 291 G C -0.614 174.320 174.900 0.057 0.000 1.136 291 G CA 0.658 45.792 45.100 0.057 0.000 0.759 291 G HN 0.477 nan 8.290 nan 0.000 0.562 292 P HA 0.024 nan 4.420 nan 0.000 0.222 292 P C 1.746 179.077 177.300 0.052 0.000 1.147 292 P CA 0.470 63.618 63.100 0.081 0.000 0.790 292 P CB 0.036 31.799 31.700 0.105 0.000 0.780 293 I N 0.946 121.522 120.570 0.010 0.000 2.110 293 I HA -0.122 4.045 4.170 -0.004 0.000 0.236 293 I C -0.369 175.743 176.117 -0.008 0.000 1.068 293 I CA 1.740 63.024 61.300 -0.027 0.000 1.333 293 I CB -1.971 36.022 38.000 -0.012 0.000 1.054 293 I HN 0.026 nan 8.210 nan 0.000 0.402 294 P HA -0.168 nan 4.420 nan 0.000 0.217 294 P C 1.333 178.640 177.300 0.011 0.000 1.150 294 P CA 1.997 65.102 63.100 0.009 0.000 0.832 294 P CB -0.002 31.708 31.700 0.016 0.000 0.787 295 A N 1.019 123.858 122.820 0.032 0.000 1.898 295 A HA -0.142 4.175 4.320 -0.004 0.000 0.216 295 A C 2.528 180.144 177.584 0.053 0.000 1.181 295 A CA 2.327 54.390 52.037 0.043 0.000 0.620 295 A CB -1.487 17.562 19.000 0.081 0.000 0.819 295 A HN 0.385 nan 8.150 nan 0.000 0.442 296 S N 0.075 115.821 115.700 0.077 0.000 2.368 296 S HA -0.175 4.292 4.470 -0.004 0.000 0.224 296 S C 2.005 176.645 174.600 0.068 0.000 1.029 296 S CA 1.181 59.453 58.200 0.118 0.000 0.988 296 S CB -0.476 62.828 63.200 0.173 0.000 0.838 296 S HN 0.590 nan 8.310 nan 0.000 0.462 297 R N 1.060 121.570 120.500 0.017 0.000 2.096 297 R HA 0.072 4.410 4.340 -0.004 0.000 0.235 297 R C 2.411 178.707 176.300 -0.007 0.000 1.127 297 R CA 1.283 57.386 56.100 0.004 0.000 0.968 297 R CB -0.254 30.037 30.300 -0.016 0.000 0.861 297 R HN 0.237 nan 8.270 nan 0.000 0.440 298 K N 1.108 121.494 120.400 -0.024 0.000 2.057 298 K HA 0.001 4.319 4.320 -0.004 0.000 0.206 298 K C 1.824 178.369 176.600 -0.092 0.000 1.050 298 K CA 1.680 57.929 56.287 -0.063 0.000 0.935 298 K CB -0.423 32.028 32.500 -0.082 0.000 0.715 298 K HN 0.152 nan 8.250 nan 0.000 0.439 299 A N 0.691 123.470 122.820 -0.068 0.000 1.898 299 A HA -0.076 4.242 4.320 -0.004 0.000 0.216 299 A C 2.356 179.874 177.584 -0.109 0.000 1.181 299 A CA 1.343 53.324 52.037 -0.092 0.000 0.620 299 A CB -0.585 18.409 19.000 -0.010 0.000 0.819 299 A HN 0.286 nan 8.150 nan 0.000 0.442 300 L N -0.857 120.355 121.223 -0.018 0.000 2.046 300 L HA -0.207 4.130 4.340 -0.004 0.000 0.208 300 L C 2.683 179.542 176.870 -0.018 0.000 1.077 300 L CA 1.813 56.673 54.840 0.034 0.000 0.747 300 L CB -0.507 41.638 42.059 0.144 0.000 0.896 300 L HN 0.566 nan 8.230 nan 0.000 0.432 301 E N 0.396 120.580 120.200 -0.028 0.000 2.085 301 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 301 E C 2.340 178.888 176.600 -0.086 0.000 0.994 301 E CA 1.383 57.759 56.400 -0.040 0.000 0.801 301 E CB 0.094 29.768 29.700 -0.043 0.000 0.743 301 E HN 0.389 nan 8.360 nan 0.000 0.453 302 R N -0.453 119.964 120.500 -0.137 0.000 2.115 302 R HA -0.013 4.324 4.340 -0.004 0.000 0.226 302 R C 2.240 178.409 176.300 -0.218 0.000 1.100 302 R CA 0.858 56.855 56.100 -0.172 0.000 0.980 302 R CB -0.074 30.096 30.300 -0.216 0.000 0.875 302 R HN 0.118 nan 8.270 nan 0.000 0.445 303 A N 0.163 122.783 122.820 -0.333 0.000 2.067 303 A HA 0.125 4.443 4.320 -0.004 0.000 0.217 303 A C 1.476 178.827 177.584 -0.389 0.000 1.156 303 A CA 0.996 52.674 52.037 -0.597 0.000 0.683 303 A CB -0.215 17.991 19.000 -1.324 0.000 0.808 303 A HN 0.431 nan 8.150 nan 0.000 0.455 304 G N -2.983 105.736 108.800 -0.135 0.000 2.182 304 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.248 304 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.248 304 G C -0.437 174.657 174.900 0.323 0.000 1.042 304 G CA 0.208 45.353 45.100 0.074 0.000 0.775 304 G HN 0.364 nan 8.290 nan 0.000 0.501 305 W N 0.553 121.867 121.300 0.024 0.000 2.666 305 W HA 0.665 5.324 4.660 -0.002 0.000 0.334 305 W C 0.544 177.085 176.519 0.036 0.000 1.051 305 W CA -1.839 55.526 57.345 0.033 0.000 1.224 305 W CB 1.061 30.548 29.460 0.044 0.000 1.405 305 W HN 0.035 nan 8.180 nan 0.000 0.513 306 K N 2.281 122.822 120.400 0.234 0.000 2.126 306 K HA 0.284 4.601 4.320 -0.004 0.000 0.257 306 K C 1.175 177.875 176.600 0.166 0.000 1.007 306 K CA -0.657 55.721 56.287 0.151 0.000 0.928 306 K CB 1.389 33.942 32.500 0.088 0.000 1.013 306 K HN 0.344 nan 8.250 nan 0.000 0.473 307 I N 1.219 121.875 120.570 0.144 0.000 2.361 307 I HA -0.213 3.954 4.170 -0.004 0.000 0.251 307 I C 2.013 178.232 176.117 0.171 0.000 1.133 307 I CA 1.529 62.941 61.300 0.186 0.000 1.413 307 I CB -0.243 37.832 38.000 0.125 0.000 1.073 307 I HN 0.900 nan 8.210 nan 0.000 0.424 308 G N -0.417 108.446 108.800 0.104 0.000 2.744 308 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.211 308 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.211 308 G C 1.093 176.002 174.900 0.016 0.000 1.143 308 G CA 0.265 45.407 45.100 0.069 0.000 0.788 308 G HN 0.279 nan 8.290 nan 0.000 0.534 309 D N 0.349 120.741 120.400 -0.014 0.000 2.312 309 D HA 0.017 4.655 4.640 -0.004 0.000 0.211 309 D C 1.224 177.415 176.300 -0.182 0.000 0.964 309 D CA 0.143 54.060 54.000 -0.139 0.000 0.877 309 D CB 0.159 40.805 40.800 -0.256 0.000 0.924 309 D HN 0.254 nan 8.370 nan 0.000 0.515 310 L N 1.433 122.621 121.223 -0.060 0.000 2.416 310 L HA 0.063 4.400 4.340 -0.004 0.000 0.272 310 L C 1.269 178.103 176.870 -0.060 0.000 1.161 310 L CA -0.108 54.700 54.840 -0.054 0.000 0.845 310 L CB 0.892 42.999 42.059 0.080 0.000 1.119 310 L HN -0.203 nan 8.230 nan 0.000 0.464 311 D N 2.036 122.384 120.400 -0.086 0.000 2.338 311 D HA 0.180 4.818 4.640 -0.004 0.000 0.208 311 D C -0.124 176.137 176.300 -0.065 0.000 0.997 311 D CA 0.724 54.681 54.000 -0.071 0.000 0.880 311 D CB 0.908 41.661 40.800 -0.079 0.000 0.980 311 D HN 0.129 nan 8.370 nan 0.000 0.509 312 L N 0.591 121.773 121.223 -0.069 0.000 2.482 312 L HA 0.356 4.693 4.340 -0.004 0.000 0.263 312 L C -1.538 175.258 176.870 -0.123 0.000 0.957 312 L CA -0.735 54.053 54.840 -0.086 0.000 0.836 312 L CB 2.600 44.628 42.059 -0.051 0.000 1.324 312 L HN -0.346 nan 8.230 nan 0.000 0.406 313 V N 3.170 122.955 119.914 -0.215 0.000 2.709 313 V HA 0.616 4.733 4.120 -0.004 0.000 0.308 313 V C -0.864 175.094 176.094 -0.226 0.000 1.062 313 V CA -0.703 61.404 62.300 -0.321 0.000 0.901 313 V CB 2.103 33.453 31.823 -0.788 0.000 1.003 313 V HN 0.642 nan 8.190 nan 0.000 0.425 314 E N 2.937 123.052 120.200 -0.141 0.000 2.155 314 E HA 0.701 5.049 4.350 -0.004 0.000 0.264 314 E C -0.717 175.856 176.600 -0.044 0.000 0.886 314 E CA -0.394 55.965 56.400 -0.068 0.000 0.752 314 E CB 2.173 31.869 29.700 -0.008 0.000 1.133 314 E HN 0.785 nan 8.360 nan 0.000 0.414 315 A N 4.041 126.847 122.820 -0.023 0.000 2.375 315 A HA 0.324 4.642 4.320 -0.004 0.000 0.291 315 A C -0.122 177.493 177.584 0.052 0.000 1.160 315 A CA -0.823 51.242 52.037 0.046 0.000 0.747 315 A CB 0.486 19.547 19.000 0.102 0.000 1.170 315 A HN 0.543 nan 8.150 nan 0.000 0.458 316 N N 1.678 120.396 118.700 0.030 0.000 2.412 316 N HA 0.061 4.798 4.740 -0.004 0.000 0.254 316 N C -0.165 175.323 175.510 -0.037 0.000 1.232 316 N CA 0.767 53.801 53.050 -0.026 0.000 0.880 316 N CB 0.439 38.885 38.487 -0.068 0.000 1.076 316 N HN 0.615 nan 8.380 nan 0.000 0.458 317 E N 2.513 122.676 120.200 -0.061 0.000 2.490 317 E HA 0.257 4.605 4.350 -0.004 0.000 0.232 317 E C 0.389 176.897 176.600 -0.154 0.000 1.091 317 E CA -0.521 55.876 56.400 -0.004 0.000 1.050 317 E CB 0.459 30.250 29.700 0.152 0.000 1.342 317 E HN 0.679 nan 8.360 nan 0.000 0.454 318 A N 2.451 125.133 122.820 -0.231 0.000 1.892 318 A HA -0.107 4.210 4.320 -0.004 0.000 0.218 318 A C 0.356 177.568 177.584 -0.620 0.000 1.188 318 A CA 1.338 53.143 52.037 -0.388 0.000 0.631 318 A CB -0.033 18.907 19.000 -0.100 0.000 0.822 318 A HN 0.422 nan 8.150 nan 0.000 0.447 319 F N -4.437 115.503 119.950 -0.016 0.000 2.591 319 F HA 0.574 5.098 4.527 -0.005 0.000 0.309 319 F C 1.012 176.772 175.800 -0.066 0.000 1.098 319 F CA -0.447 57.551 58.000 -0.004 0.000 0.937 319 F CB 1.583 40.566 39.000 -0.029 0.000 1.250 319 F HN 0.074 nan 8.300 nan 0.000 0.447 320 A N 1.811 124.711 122.820 0.133 0.000 1.917 320 A HA -0.079 4.238 4.320 -0.004 0.000 0.219 320 A C 2.238 179.668 177.584 -0.257 0.000 1.182 320 A CA 2.323 54.296 52.037 -0.107 0.000 0.633 320 A CB -1.077 17.981 19.000 0.097 0.000 0.819 320 A HN 0.941 nan 8.150 nan 0.000 0.448 321 A N 0.291 123.066 122.820 -0.076 0.000 1.859 321 A HA -0.274 4.043 4.320 -0.004 0.000 0.217 321 A C 2.171 179.629 177.584 -0.211 0.000 1.198 321 A CA 2.435 54.398 52.037 -0.122 0.000 0.629 321 A CB -0.790 18.163 19.000 -0.078 0.000 0.830 321 A HN 0.753 nan 8.150 nan 0.000 0.446 322 Q N -0.252 119.462 119.800 -0.144 0.000 2.079 322 Q HA 0.184 4.521 4.340 -0.004 0.000 0.200 322 Q C 1.932 177.779 176.000 -0.256 0.000 0.974 322 Q CA 1.995 57.681 55.803 -0.196 0.000 0.840 322 Q CB -0.987 27.709 28.738 -0.070 0.000 0.898 322 Q HN 0.493 nan 8.270 nan 0.000 0.430 323 A N 0.656 123.320 122.820 -0.260 0.000 1.917 323 A HA -0.219 4.098 4.320 -0.004 0.000 0.219 323 A C 2.352 179.695 177.584 -0.403 0.000 1.182 323 A CA 1.600 53.444 52.037 -0.322 0.000 0.633 323 A CB -1.275 17.442 19.000 -0.472 0.000 0.819 323 A HN 0.637 nan 8.150 nan 0.000 0.448 324 C N -1.243 117.738 119.300 -0.531 0.000 2.446 324 C HA 0.094 4.551 4.460 -0.004 0.000 0.277 324 C C 3.330 178.123 174.990 -0.329 0.000 1.275 324 C CA 0.649 59.446 59.018 -0.369 0.000 1.727 324 C CB -1.399 26.163 27.740 -0.297 0.000 2.010 324 C HN 0.718 nan 8.230 nan 0.000 0.486 325 A N 0.480 122.985 122.820 -0.525 0.000 1.865 325 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 325 A C 2.300 179.361 177.584 -0.871 0.000 1.191 325 A CA 2.345 53.742 52.037 -1.067 0.000 0.623 325 A CB -0.898 17.180 19.000 -1.538 0.000 0.826 325 A HN 0.356 nan 8.150 nan 0.000 0.444 326 V N 0.904 120.520 119.914 -0.496 0.000 2.287 326 V HA -0.281 3.836 4.120 -0.004 0.000 0.248 326 V C 2.329 178.313 176.094 -0.183 0.000 1.053 326 V CA 2.274 64.412 62.300 -0.269 0.000 1.027 326 V CB -1.053 30.727 31.823 -0.072 0.000 0.646 326 V HN 0.556 nan 8.190 nan 0.000 0.447 327 N N -0.048 118.628 118.700 -0.039 0.000 2.166 327 N HA -0.155 4.582 4.740 -0.004 0.000 0.186 327 N C 1.833 177.322 175.510 -0.036 0.000 1.019 327 N CA 1.332 54.452 53.050 0.116 0.000 0.856 327 N CB -0.281 38.338 38.487 0.220 0.000 0.993 327 N HN 0.480 nan 8.380 nan 0.000 0.426 328 K N 0.567 120.931 120.400 -0.059 0.000 2.031 328 K HA -0.072 4.245 4.320 -0.004 0.000 0.205 328 K C 1.619 178.255 176.600 0.060 0.000 1.049 328 K CA 1.061 57.371 56.287 0.039 0.000 0.939 328 K CB -0.032 32.551 32.500 0.137 0.000 0.717 328 K HN 0.146 nan 8.250 nan 0.000 0.438 329 D N 0.461 120.887 120.400 0.043 0.000 2.117 329 D HA -0.158 4.479 4.640 -0.004 0.000 0.197 329 D C 1.855 178.087 176.300 -0.113 0.000 0.987 329 D CA 1.042 55.098 54.000 0.093 0.000 0.829 329 D CB 0.191 41.100 40.800 0.182 0.000 0.961 329 D HN 0.192 nan 8.370 nan 0.000 0.460 330 L N -0.292 120.724 121.223 -0.345 0.000 2.179 330 L HA 0.069 4.407 4.340 -0.004 0.000 0.208 330 L C 1.978 178.591 176.870 -0.428 0.000 1.096 330 L CA 0.849 55.340 54.840 -0.582 0.000 0.779 330 L CB -0.279 40.984 42.059 -1.327 0.000 0.922 330 L HN 0.263 nan 8.230 nan 0.000 0.443 331 G N -0.555 108.067 108.800 -0.296 0.000 2.162 331 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.260 331 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.260 331 G C -0.046 174.886 174.900 0.054 0.000 0.976 331 G CA 0.197 45.254 45.100 -0.072 0.000 0.655 331 G HN 0.352 nan 8.290 nan 0.000 0.533 332 W N 0.699 122.025 121.300 0.043 0.000 2.079 332 W HA 0.598 5.256 4.660 -0.005 0.000 0.354 332 W C 0.138 176.680 176.519 0.038 0.000 1.302 332 W CA -2.130 55.239 57.345 0.040 0.000 1.281 332 W CB 0.179 29.666 29.460 0.044 0.000 1.165 332 W HN 0.111 nan 8.180 nan 0.000 0.603 333 D N 3.394 123.974 120.400 0.299 0.000 2.358 333 D HA 0.061 4.698 4.640 -0.004 0.000 0.258 333 D C -0.956 175.427 176.300 0.139 0.000 1.223 333 D CA -2.104 51.995 54.000 0.165 0.000 0.886 333 D CB 1.238 42.094 40.800 0.093 0.000 1.120 333 D HN 0.128 nan 8.370 nan 0.000 0.482 334 P HA -0.182 nan 4.420 nan 0.000 0.219 334 P C 1.210 178.534 177.300 0.040 0.000 1.146 334 P CA 0.898 64.073 63.100 0.125 0.000 0.808 334 P CB 0.051 31.839 31.700 0.146 0.000 0.779 335 S N 0.517 116.232 115.700 0.026 0.000 2.474 335 S HA -0.118 4.350 4.470 -0.004 0.000 0.235 335 S C 1.922 176.502 174.600 -0.032 0.000 0.997 335 S CA 0.833 59.030 58.200 -0.005 0.000 0.949 335 S CB -1.522 61.678 63.200 0.001 0.000 0.766 335 S HN 0.381 nan 8.310 nan 0.000 0.517 336 I N -0.754 119.787 120.570 -0.049 0.000 3.793 336 I HA 0.391 4.558 4.170 -0.004 0.000 0.315 336 I C -0.498 175.527 176.117 -0.152 0.000 1.275 336 I CA -0.391 60.857 61.300 -0.088 0.000 1.214 336 I CB 0.165 38.115 38.000 -0.084 0.000 1.018 336 I HN -0.004 nan 8.210 nan 0.000 0.439 337 V N 3.156 122.976 119.914 -0.157 0.000 2.394 337 V HA 0.303 4.420 4.120 -0.004 0.000 0.282 337 V C -0.000 176.034 176.094 -0.100 0.000 1.031 337 V CA -0.582 61.594 62.300 -0.207 0.000 0.881 337 V CB 0.630 32.311 31.823 -0.236 0.000 0.982 337 V HN 0.526 nan 8.190 nan 0.000 0.451 338 N N 2.940 121.588 118.700 -0.086 0.000 2.688 338 N HA -0.150 4.588 4.740 -0.004 0.000 0.258 338 N C 0.851 176.337 175.510 -0.041 0.000 1.016 338 N CA 0.752 53.780 53.050 -0.037 0.000 0.747 338 N CB -0.865 37.614 38.487 -0.013 0.000 0.895 338 N HN 0.483 nan 8.380 nan 0.000 0.543 339 V N -0.118 119.772 119.914 -0.040 0.000 2.594 339 V HA -0.183 3.935 4.120 -0.004 0.000 0.253 339 V C 1.487 177.557 176.094 -0.040 0.000 1.069 339 V CA 1.684 63.957 62.300 -0.045 0.000 1.082 339 V CB -0.070 31.727 31.823 -0.044 0.000 0.680 339 V HN 0.512 nan 8.190 nan 0.000 0.469 340 N N 0.023 118.722 118.700 -0.002 0.000 2.238 340 N HA 0.330 5.067 4.740 -0.004 0.000 0.222 340 N C 0.582 176.161 175.510 0.115 0.000 1.133 340 N CA 0.920 53.980 53.050 0.017 0.000 0.854 340 N CB 1.008 39.508 38.487 0.022 0.000 1.041 340 N HN 0.506 nan 8.380 nan 0.000 0.510 341 G N -0.941 107.884 108.800 0.042 0.000 2.661 341 G HA2 0.123 4.081 3.960 -0.004 0.000 0.685 341 G HA3 0.123 4.081 3.960 -0.004 0.000 0.685 341 G C -0.269 174.653 174.900 0.037 0.000 1.298 341 G CA -0.592 44.521 45.100 0.021 0.000 0.855 341 G HN 0.453 nan 8.290 nan 0.000 0.560 342 G N -2.007 106.799 108.800 0.010 0.000 3.222 342 G HA2 0.827 4.785 3.960 -0.004 0.000 0.263 342 G HA3 0.827 4.785 3.960 -0.004 0.000 0.263 342 G C 1.189 176.106 174.900 0.028 0.000 1.312 342 G CA 1.037 46.153 45.100 0.026 0.000 0.934 342 G HN 2.031 nan 8.290 nan 0.000 0.577 343 A N -0.742 122.084 122.820 0.011 0.000 2.070 343 A HA 0.056 4.373 4.320 -0.004 0.000 0.220 343 A C 2.268 179.893 177.584 0.068 0.000 1.159 343 A CA 1.242 53.282 52.037 0.004 0.000 0.656 343 A CB -0.585 18.341 19.000 -0.124 0.000 0.800 343 A HN 0.507 nan 8.150 nan 0.000 0.453 344 I N -0.576 120.037 120.570 0.071 0.000 2.264 344 I HA -0.327 3.840 4.170 -0.004 0.000 0.248 344 I C 2.833 179.019 176.117 0.115 0.000 1.111 344 I CA 1.334 62.698 61.300 0.107 0.000 1.382 344 I CB -0.229 37.837 38.000 0.110 0.000 1.060 344 I HN 0.403 nan 8.210 nan 0.000 0.418 345 A N 0.290 123.146 122.820 0.060 0.000 1.911 345 A HA 0.077 4.394 4.320 -0.004 0.000 0.212 345 A C 2.134 179.778 177.584 0.100 0.000 1.189 345 A CA 0.762 52.801 52.037 0.004 0.000 0.639 345 A CB -0.357 18.640 19.000 -0.004 0.000 0.839 345 A HN 0.325 nan 8.150 nan 0.000 0.449 346 I N -1.212 119.436 120.570 0.130 0.000 2.852 346 I HA 0.300 4.468 4.170 -0.004 0.000 0.264 346 I C 1.210 177.450 176.117 0.204 0.000 1.179 346 I CA 0.996 62.356 61.300 0.100 0.000 1.480 346 I CB 0.058 38.025 38.000 -0.056 0.000 1.111 346 I HN 0.487 nan 8.210 nan 0.000 0.441 347 G N 0.352 109.293 108.800 0.234 0.000 2.497 347 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.686 347 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.686 347 G C -1.090 173.850 174.900 0.067 0.000 1.288 347 G CA -0.801 44.330 45.100 0.052 0.000 0.899 347 G HN 0.262 nan 8.290 nan 0.000 0.608 348 H N 1.176 120.173 119.070 -0.122 0.000 2.488 348 H HA 0.520 5.073 4.556 -0.005 0.000 0.237 348 H C -2.342 172.930 175.328 -0.094 0.000 1.395 348 H CA -2.022 53.970 56.048 -0.094 0.000 1.491 348 H CB 1.245 30.941 29.762 -0.110 0.000 1.567 348 H HN 0.402 nan 8.280 nan 0.000 0.508 349 P HA 0.070 nan 4.420 nan 0.000 0.260 349 P C 1.351 178.560 177.300 -0.151 0.000 1.651 349 P CA -0.006 63.034 63.100 -0.099 0.000 1.139 349 P CB 0.167 31.844 31.700 -0.038 0.000 1.756 350 I N 2.310 122.702 120.570 -0.296 0.000 2.132 350 I HA -0.344 3.823 4.170 -0.004 0.000 0.238 350 I C 2.491 178.522 176.117 -0.145 0.000 1.012 350 I CA 2.408 63.495 61.300 -0.356 0.000 1.288 350 I CB -1.295 36.524 38.000 -0.302 0.000 0.997 350 I HN 0.309 nan 8.210 nan 0.000 0.402 351 G N -0.379 108.361 108.800 -0.100 0.000 2.443 351 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.219 351 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.219 351 G C 1.637 176.510 174.900 -0.045 0.000 1.131 351 G CA 0.750 45.814 45.100 -0.059 0.000 0.775 351 G HN 0.567 nan 8.290 nan 0.000 0.547 352 A N 0.034 122.826 122.820 -0.045 0.000 2.132 352 A HA 0.361 4.678 4.320 -0.004 0.000 0.213 352 A C 2.486 180.071 177.584 0.002 0.000 1.154 352 A CA 1.363 53.380 52.037 -0.032 0.000 0.753 352 A CB -0.147 18.826 19.000 -0.044 0.000 0.826 352 A HN 0.224 nan 8.150 nan 0.000 0.469 353 S N -0.006 115.716 115.700 0.037 0.000 2.368 353 S HA -0.098 4.370 4.470 -0.004 0.000 0.225 353 S C 2.039 176.682 174.600 0.071 0.000 1.030 353 S CA 1.370 59.630 58.200 0.101 0.000 0.999 353 S CB -0.403 62.961 63.200 0.273 0.000 0.844 353 S HN 0.746 nan 8.310 nan 0.000 0.459 354 G N 0.711 109.545 108.800 0.058 0.000 2.422 354 G HA2 0.003 3.960 3.960 -0.004 0.000 0.218 354 G HA3 0.003 3.960 3.960 -0.004 0.000 0.218 354 G C 1.456 176.372 174.900 0.027 0.000 1.140 354 G CA 0.838 45.965 45.100 0.045 0.000 0.775 354 G HN 0.566 nan 8.290 nan 0.000 0.545 355 A N 0.254 123.081 122.820 0.012 0.000 1.970 355 A HA 0.133 4.450 4.320 -0.004 0.000 0.216 355 A C 2.349 179.949 177.584 0.027 0.000 1.170 355 A CA 1.387 53.429 52.037 0.008 0.000 0.645 355 A CB -0.303 18.689 19.000 -0.013 0.000 0.816 355 A HN 0.223 nan 8.150 nan 0.000 0.447 356 R N 0.872 121.387 120.500 0.026 0.000 2.066 356 R HA -0.111 4.226 4.340 -0.004 0.000 0.232 356 R C 2.027 178.352 176.300 0.042 0.000 1.131 356 R CA 1.952 58.068 56.100 0.026 0.000 0.955 356 R CB -0.725 29.583 30.300 0.013 0.000 0.851 356 R HN 0.731 nan 8.270 nan 0.000 0.432 357 I N -1.086 119.508 120.570 0.041 0.000 2.439 357 I HA -0.164 4.003 4.170 -0.004 0.000 0.251 357 I C 2.206 178.358 176.117 0.058 0.000 1.139 357 I CA 0.942 62.270 61.300 0.047 0.000 1.438 357 I CB -0.445 37.578 38.000 0.037 0.000 1.085 357 I HN 0.004 nan 8.210 nan 0.000 0.427 358 L N 2.068 123.323 121.223 0.054 0.000 2.012 358 L HA -0.205 4.132 4.340 -0.004 0.000 0.210 358 L C 2.359 179.278 176.870 0.081 0.000 1.073 358 L CA 1.883 56.755 54.840 0.054 0.000 0.748 358 L CB -1.274 40.806 42.059 0.035 0.000 0.891 358 L HN 0.320 nan 8.230 nan 0.000 0.431 359 N N -1.027 117.741 118.700 0.113 0.000 2.021 359 N HA -0.229 4.508 4.740 -0.004 0.000 0.198 359 N C 1.606 177.298 175.510 0.304 0.000 1.041 359 N CA 2.462 55.648 53.050 0.226 0.000 0.862 359 N CB -0.293 38.311 38.487 0.196 0.000 1.048 359 N HN 0.462 nan 8.380 nan 0.000 0.427 360 T N 2.115 116.791 114.554 0.203 0.000 2.684 360 T HA -0.152 4.195 4.350 -0.004 0.000 0.267 360 T C 2.003 176.810 174.700 0.179 0.000 1.036 360 T CA 0.798 63.026 62.100 0.213 0.000 1.148 360 T CB -0.421 68.540 68.868 0.155 0.000 0.863 360 T HN 0.132 nan 8.240 nan 0.000 0.436 361 L N 0.938 122.229 121.223 0.112 0.000 2.012 361 L HA -0.005 4.332 4.340 -0.004 0.000 0.210 361 L C 2.191 179.088 176.870 0.045 0.000 1.073 361 L CA 1.609 56.488 54.840 0.064 0.000 0.748 361 L CB -0.742 41.343 42.059 0.042 0.000 0.891 361 L HN 0.247 nan 8.230 nan 0.000 0.431 362 L N -1.722 119.511 121.223 0.017 0.000 1.994 362 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 362 L C 2.438 179.209 176.870 -0.164 0.000 1.071 362 L CA 1.558 56.330 54.840 -0.114 0.000 0.745 362 L CB -0.715 41.206 42.059 -0.231 0.000 0.892 362 L HN 0.190 nan 8.230 nan 0.000 0.431 363 F N 0.050 120.022 119.950 0.036 0.000 2.206 363 F HA -0.168 4.357 4.527 -0.005 0.000 0.298 363 F C 2.626 178.441 175.800 0.024 0.000 1.090 363 F CA 1.259 59.280 58.000 0.035 0.000 1.323 363 F CB -0.313 38.718 39.000 0.051 0.000 1.028 363 F HN 0.055 nan 8.300 nan 0.000 0.492 364 E N 0.511 120.820 120.200 0.181 0.000 2.077 364 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 364 E C 2.135 178.758 176.600 0.038 0.000 0.989 364 E CA 1.554 58.006 56.400 0.086 0.000 0.800 364 E CB -0.318 29.420 29.700 0.063 0.000 0.746 364 E HN 0.344 nan 8.360 nan 0.000 0.452 365 M N -0.003 119.609 119.600 0.019 0.000 2.086 365 M HA -0.176 4.302 4.480 -0.004 0.000 0.261 365 M C 2.396 178.690 176.300 -0.011 0.000 1.067 365 M CA 1.800 57.097 55.300 -0.006 0.000 1.116 365 M CB -0.265 32.327 32.600 -0.015 0.000 1.348 365 M HN 0.008 nan 8.290 nan 0.000 0.407 366 K N 0.662 121.050 120.400 -0.020 0.000 2.020 366 K HA -0.256 4.061 4.320 -0.004 0.000 0.212 366 K C 2.060 178.668 176.600 0.014 0.000 1.050 366 K CA 2.051 58.328 56.287 -0.016 0.000 0.929 366 K CB -0.192 32.286 32.500 -0.037 0.000 0.714 366 K HN 0.274 nan 8.250 nan 0.000 0.443 367 R N 0.992 121.515 120.500 0.038 0.000 2.096 367 R HA -0.166 4.171 4.340 -0.004 0.000 0.235 367 R C 2.083 178.389 176.300 0.010 0.000 1.127 367 R CA 2.043 58.163 56.100 0.034 0.000 0.968 367 R CB -0.298 30.032 30.300 0.049 0.000 0.861 367 R HN 0.286 nan 8.270 nan 0.000 0.440 368 R N -0.800 119.701 120.500 0.002 0.000 2.334 368 R HA 0.236 4.573 4.340 -0.004 0.000 0.216 368 R C 0.713 177.006 176.300 -0.012 0.000 0.905 368 R CA 0.550 56.645 56.100 -0.008 0.000 1.064 368 R CB 0.232 30.524 30.300 -0.014 0.000 1.046 368 R HN 0.306 nan 8.270 nan 0.000 0.508 369 G N 0.676 109.469 108.800 -0.011 0.000 2.198 369 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.257 369 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.257 369 G C 0.193 175.079 174.900 -0.023 0.000 1.042 369 G CA 0.112 45.203 45.100 -0.016 0.000 0.791 369 G HN 0.693 nan 8.290 nan 0.000 0.502 370 A N -0.692 122.113 122.820 -0.025 0.000 2.425 370 A HA 0.713 5.030 4.320 -0.004 0.000 0.249 370 A C 1.294 178.855 177.584 -0.039 0.000 1.084 370 A CA 0.612 52.627 52.037 -0.036 0.000 0.781 370 A CB 0.332 19.311 19.000 -0.035 0.000 1.019 370 A HN 0.527 nan 8.150 nan 0.000 0.490 371 R N 0.589 121.052 120.500 -0.061 0.000 2.175 371 R HA 0.104 4.441 4.340 -0.004 0.000 0.202 371 R C -0.175 176.078 176.300 -0.079 0.000 1.018 371 R CA 0.763 56.825 56.100 -0.063 0.000 1.029 371 R CB 0.177 30.425 30.300 -0.086 0.000 0.959 371 R HN 0.625 nan 8.270 nan 0.000 0.480 372 K N 0.482 120.799 120.400 -0.139 0.000 2.471 372 K HA 0.439 4.756 4.320 -0.004 0.000 0.252 372 K C -0.835 175.734 176.600 -0.051 0.000 0.938 372 K CA -0.478 55.681 56.287 -0.213 0.000 0.796 372 K CB 2.386 34.473 32.500 -0.688 0.000 1.161 372 K HN 0.078 nan 8.250 nan 0.000 0.425 373 G N 1.973 110.847 108.800 0.124 0.000 2.605 373 G HA2 0.761 4.718 3.960 -0.004 0.000 0.296 373 G HA3 0.761 4.718 3.960 -0.004 0.000 0.296 373 G C -1.880 173.150 174.900 0.217 0.000 1.304 373 G CA -0.650 44.522 45.100 0.120 0.000 0.941 373 G HN 0.485 nan 8.290 nan 0.000 0.475 374 L N 0.399 121.696 121.223 0.123 0.000 2.455 374 L HA 0.838 5.175 4.340 -0.004 0.000 0.264 374 L C -0.496 176.412 176.870 0.063 0.000 0.968 374 L CA -0.808 54.117 54.840 0.141 0.000 0.827 374 L CB 2.074 44.252 42.059 0.197 0.000 1.317 374 L HN 0.837 nan 8.230 nan 0.000 0.407 375 A N 2.702 125.575 122.820 0.087 0.000 2.331 375 A HA 0.821 5.138 4.320 -0.004 0.000 0.320 375 A C -0.648 177.000 177.584 0.106 0.000 1.138 375 A CA -0.387 51.693 52.037 0.071 0.000 0.790 375 A CB 1.776 20.814 19.000 0.064 0.000 1.206 375 A HN 0.649 nan 8.150 nan 0.000 0.470 376 T N 1.550 116.167 114.554 0.106 0.000 2.932 376 T HA 0.640 4.987 4.350 -0.004 0.000 0.318 376 T C -1.744 173.021 174.700 0.109 0.000 1.265 376 T CA -0.292 61.887 62.100 0.133 0.000 1.036 376 T CB 0.518 69.505 68.868 0.199 0.000 1.209 376 T HN 0.600 nan 8.240 nan 0.000 0.484 377 L N 3.109 124.395 121.223 0.105 0.000 2.434 377 L HA 0.687 5.024 4.340 -0.004 0.000 0.260 377 L C 0.345 177.272 176.870 0.094 0.000 0.983 377 L CA -0.915 53.976 54.840 0.086 0.000 0.820 377 L CB 1.630 43.739 42.059 0.085 0.000 1.361 377 L HN 0.956 nan 8.230 nan 0.000 0.410 378 C N 0.645 119.996 119.300 0.085 0.000 2.520 378 C HA 0.836 5.293 4.460 -0.004 0.000 0.376 378 C C 0.039 175.097 174.990 0.115 0.000 1.268 378 C CA -0.803 58.272 59.018 0.094 0.000 2.414 378 C CB -0.054 27.738 27.740 0.087 0.000 2.521 378 C HN 0.649 nan 8.230 nan 0.000 0.618 379 I N 2.005 122.643 120.570 0.113 0.000 2.512 379 I HA 0.426 4.593 4.170 -0.004 0.000 0.287 379 I C 0.942 177.128 176.117 0.116 0.000 1.069 379 I CA -0.278 61.090 61.300 0.113 0.000 1.056 379 I CB 1.452 39.513 38.000 0.102 0.000 1.229 379 I HN 1.086 nan 8.210 nan 0.000 0.429 380 G N 3.152 112.020 108.800 0.113 0.000 2.287 380 G HA2 0.311 4.268 3.960 -0.004 0.000 0.235 380 G HA3 0.311 4.268 3.960 -0.004 0.000 0.235 380 G C 1.001 175.977 174.900 0.127 0.000 1.258 380 G CA 0.828 45.993 45.100 0.110 0.000 0.884 380 G HN 1.262 nan 8.290 nan 0.000 0.518 381 G N 0.428 109.334 108.800 0.176 0.000 2.194 381 G HA2 0.270 4.227 3.960 -0.004 0.000 0.236 381 G HA3 0.270 4.227 3.960 -0.004 0.000 0.236 381 G C 1.173 176.201 174.900 0.214 0.000 0.987 381 G CA 0.806 46.067 45.100 0.268 0.000 0.635 381 G HN 2.804 nan 8.290 nan 0.000 0.520 382 G N -0.625 108.267 108.800 0.152 0.000 2.742 382 G HA2 0.140 4.098 3.960 -0.004 0.000 0.257 382 G HA3 0.140 4.098 3.960 -0.004 0.000 0.257 382 G C -0.145 174.810 174.900 0.092 0.000 1.143 382 G CA 0.736 45.903 45.100 0.111 0.000 1.064 382 G HN 1.153 nan 8.290 nan 0.000 0.529 383 M N -0.637 119.021 119.600 0.096 0.000 2.667 383 M HA 0.765 5.242 4.480 -0.004 0.000 0.286 383 M C 0.390 176.743 176.300 0.090 0.000 1.270 383 M CA -0.451 54.903 55.300 0.089 0.000 0.826 383 M CB 2.543 35.201 32.600 0.096 0.000 1.743 383 M HN 0.655 nan 8.290 nan 0.000 0.460 384 G N 0.171 109.025 108.800 0.090 0.000 2.620 384 G HA2 0.684 4.641 3.960 -0.004 0.000 0.301 384 G HA3 0.684 4.641 3.960 -0.004 0.000 0.301 384 G C -2.251 172.720 174.900 0.118 0.000 1.347 384 G CA -0.586 44.572 45.100 0.097 0.000 0.971 384 G HN 0.561 nan 8.290 nan 0.000 0.488 385 V N 0.232 120.225 119.914 0.131 0.000 2.823 385 V HA 0.939 5.056 4.120 -0.004 0.000 0.312 385 V C -0.547 175.646 176.094 0.164 0.000 1.072 385 V CA -0.153 62.249 62.300 0.171 0.000 0.937 385 V CB 1.779 33.703 31.823 0.169 0.000 1.013 385 V HN 1.711 nan 8.190 nan 0.000 0.430 386 A N 6.645 129.581 122.820 0.195 0.000 2.549 386 A HA 0.899 5.217 4.320 -0.004 0.000 0.297 386 A C -1.140 176.568 177.584 0.207 0.000 1.061 386 A CA -0.595 51.548 52.037 0.176 0.000 0.690 386 A CB 2.010 21.102 19.000 0.154 0.000 1.287 386 A HN 1.228 nan 8.150 nan 0.000 0.402 387 M N 1.827 121.530 119.600 0.171 0.000 2.326 387 M HA 0.522 4.999 4.480 -0.004 0.000 0.292 387 M C -1.797 174.575 176.300 0.119 0.000 1.081 387 M CA -0.260 55.140 55.300 0.166 0.000 0.919 387 M CB 1.489 34.174 32.600 0.143 0.000 1.634 387 M HN 0.709 nan 8.290 nan 0.000 0.451 388 C N 5.412 124.748 119.300 0.060 0.000 2.330 388 C HA 0.687 5.145 4.460 -0.004 0.000 0.344 388 C C -0.210 174.818 174.990 0.063 0.000 1.273 388 C CA -0.797 58.239 59.018 0.030 0.000 1.879 388 C CB 0.166 27.718 27.740 -0.314 0.000 2.376 388 C HN 0.625 nan 8.230 nan 0.000 0.534 389 I N 2.688 123.383 120.570 0.209 0.000 2.569 389 I HA 0.507 4.675 4.170 -0.004 0.000 0.296 389 I C -0.141 176.174 176.117 0.329 0.000 1.028 389 I CA -0.226 61.191 61.300 0.195 0.000 1.082 389 I CB 1.733 39.806 38.000 0.121 0.000 1.264 389 I HN 0.736 nan 8.210 nan 0.000 0.429 390 E N 3.097 123.452 120.200 0.258 0.000 2.248 390 E HA 0.421 4.768 4.350 -0.004 0.000 0.267 390 E C -0.585 176.080 176.600 0.108 0.000 0.877 390 E CA -0.492 56.047 56.400 0.232 0.000 0.759 390 E CB 1.821 31.718 29.700 0.329 0.000 1.182 390 E HN 0.675 nan 8.360 nan 0.000 0.418 391 S N 3.659 119.396 115.700 0.061 0.000 2.580 391 S HA 0.348 4.815 4.470 -0.004 0.000 0.274 391 S C 0.185 174.801 174.600 0.027 0.000 1.329 391 S CA -0.668 57.547 58.200 0.025 0.000 1.036 391 S CB 0.567 63.769 63.200 0.002 0.000 0.919 391 S HN 0.459 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 392 L CA 0.000 54.849 54.840 0.016 0.000 0.813 392 L CB 0.000 42.066 42.059 0.012 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502