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 2vun_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKTIIKNIGK IVSGDIKSPV LQADTIVVED GLIAAIGGEE LMKDAGDATI DATA SEQUENCE IDAAGSTVTP GLLDTHVHVS GGDYAPRQKT MDFISSALHG GVTTMISAGS DATA SEQUENCE PHFPGRPKDA AGTKALAITL SKSYYNARPA GVKVHGGAVI LEKGLTEEDF DATA SEQUENCE IEMKKEGVWI VGEVGLGTIK NPEDAAPMVE WAHKHGFKVQ MHTGGTSIPG DATA SEQUENCE SSTVTADDVI KTKPDVVSHI NGGPTAISVQ EVDRIMDETD FAMEIVQCGN DATA SEQUENCE PKIADYVARR AAEKGQLGRV IFGNDAPSGT GLIPLGILRN MCQIASMSDI DATA SEQUENCE DPEVAVCMAT GNSTAVYGLN TGVIAPGKEA DLIIMDTPLG SVAEDAMGAI DATA SEQUENCE AAGDIPGISV VLIDGEAVVT KSRNTPPAKR AAKIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 K N 2.076 122.476 120.400 0.001 0.000 2.468 3 K HA 0.737 5.057 4.320 -0.000 0.000 0.252 3 K C -1.544 175.057 176.600 0.001 0.000 0.932 3 K CA -0.440 55.847 56.287 0.001 0.000 0.794 3 K CB 2.099 34.599 32.500 0.000 0.000 1.241 3 K HN 0.607 nan 8.250 nan 0.000 0.428 4 T N 3.795 118.350 114.554 0.001 0.000 2.886 4 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 4 T C -0.791 173.910 174.700 0.001 0.000 1.012 4 T CA -0.579 61.522 62.100 0.001 0.000 0.982 4 T CB 0.748 69.616 68.868 0.001 0.000 1.018 4 T HN 0.403 nan 8.240 nan 0.000 0.451 5 I N 3.431 124.002 120.570 0.002 0.000 2.436 5 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 5 I C -0.534 175.584 176.117 0.002 0.000 1.010 5 I CA -0.925 60.376 61.300 0.002 0.000 1.098 5 I CB 1.807 39.809 38.000 0.002 0.000 1.266 5 I HN 0.470 nan 8.210 nan 0.000 0.434 6 I N 6.953 127.524 120.570 0.003 0.000 2.315 6 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 6 I C 0.067 176.186 176.117 0.003 0.000 1.006 6 I CA -0.463 60.839 61.300 0.003 0.000 1.265 6 I CB 0.869 38.871 38.000 0.003 0.000 1.387 6 I HN 0.607 nan 8.210 nan 0.000 0.475 7 K N 4.677 125.079 120.400 0.003 0.000 2.306 7 K HA 0.538 4.858 4.320 -0.000 0.000 0.236 7 K C -0.075 176.528 176.600 0.004 0.000 1.013 7 K CA -0.798 55.491 56.287 0.003 0.000 0.857 7 K CB 1.021 33.523 32.500 0.003 0.000 1.214 7 K HN 0.419 nan 8.250 nan 0.000 0.449 8 N N -0.013 118.690 118.700 0.004 0.000 2.735 8 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 8 N C -1.015 174.498 175.510 0.005 0.000 1.083 8 N CA 0.833 53.885 53.050 0.004 0.000 0.703 8 N CB -1.531 36.959 38.487 0.004 0.000 1.005 8 N HN 0.619 nan 8.380 nan 0.000 0.550 9 I N -0.074 120.499 120.570 0.005 0.000 2.396 9 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 9 I C 1.934 178.055 176.117 0.006 0.000 1.056 9 I CA 0.124 61.428 61.300 0.006 0.000 1.365 9 I CB 1.020 39.024 38.000 0.006 0.000 1.407 9 I HN 0.195 nan 8.210 nan 0.000 0.509 10 G N 5.819 114.623 108.800 0.007 0.000 2.403 10 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.216 10 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.216 10 G C 0.603 175.508 174.900 0.008 0.000 1.154 10 G CA 0.422 45.527 45.100 0.007 0.000 0.784 10 G HN 0.582 nan 8.290 nan 0.000 0.538 11 K N -0.410 119.995 120.400 0.009 0.000 2.550 11 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 11 K C -1.728 174.879 176.600 0.010 0.000 0.943 11 K CA -0.748 55.545 56.287 0.009 0.000 0.806 11 K CB 1.560 34.067 32.500 0.011 0.000 1.289 11 K HN -0.027 nan 8.250 nan 0.000 0.435 12 I N 4.331 124.907 120.570 0.010 0.000 2.330 12 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 12 I C -0.544 175.581 176.117 0.012 0.000 1.001 12 I CA -1.176 60.130 61.300 0.011 0.000 1.193 12 I CB 1.823 39.828 38.000 0.009 0.000 1.345 12 I HN 0.224 nan 8.210 nan 0.000 0.461 13 V N 5.592 125.515 119.914 0.015 0.000 2.350 13 V HA 0.096 4.216 4.120 -0.000 0.000 0.276 13 V C 1.108 177.213 176.094 0.018 0.000 1.028 13 V CA -0.168 62.142 62.300 0.017 0.000 0.860 13 V CB 1.436 33.273 31.823 0.023 0.000 0.990 13 V HN 0.953 nan 8.190 nan 0.000 0.453 14 S N 3.178 118.887 115.700 0.015 0.000 2.436 14 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 14 S C 1.681 176.291 174.600 0.017 0.000 1.014 14 S CA 0.852 59.061 58.200 0.014 0.000 0.950 14 S CB 0.010 63.216 63.200 0.010 0.000 0.784 14 S HN 1.843 nan 8.310 nan 0.000 0.504 15 G N 1.036 109.847 108.800 0.019 0.000 2.205 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.261 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.261 15 G C -0.211 174.696 174.900 0.013 0.000 0.980 15 G CA 0.266 45.378 45.100 0.020 0.000 0.632 15 G HN 0.675 nan 8.290 nan 0.000 0.533 16 D N 0.223 120.629 120.400 0.009 0.000 2.359 16 D HA 0.423 5.063 4.640 -0.000 0.000 0.230 16 D C 1.522 177.821 176.300 -0.001 0.000 1.118 16 D CA -0.589 53.413 54.000 0.004 0.000 0.844 16 D CB 0.563 41.366 40.800 0.004 0.000 1.059 16 D HN 0.146 nan 8.370 nan 0.000 0.493 17 I N 3.856 124.422 120.570 -0.006 0.000 2.423 17 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 17 I C 1.794 177.905 176.117 -0.009 0.000 1.151 17 I CA 1.112 62.405 61.300 -0.011 0.000 1.421 17 I CB 0.278 38.265 38.000 -0.021 0.000 1.079 17 I HN 0.311 nan 8.210 nan 0.000 0.431 18 K N 0.240 120.635 120.400 -0.008 0.000 2.148 18 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 18 K C 0.459 177.057 176.600 -0.005 0.000 1.050 18 K CA 1.267 57.550 56.287 -0.007 0.000 0.942 18 K CB -0.017 32.478 32.500 -0.007 0.000 0.724 18 K HN 0.424 nan 8.250 nan 0.000 0.446 19 S N -0.212 115.486 115.700 -0.002 0.000 2.381 19 S HA 0.235 4.705 4.470 -0.000 0.000 0.193 19 S C -2.423 172.179 174.600 0.002 0.000 1.287 19 S CA -1.157 57.043 58.200 -0.000 0.000 1.199 19 S CB 1.514 64.714 63.200 -0.000 0.000 1.214 19 S HN -0.125 nan 8.310 nan 0.000 0.444 20 P HA 0.130 nan 4.420 nan 0.000 0.236 20 P C -0.072 177.234 177.300 0.009 0.000 1.177 20 P CA 0.312 63.416 63.100 0.006 0.000 0.773 20 P CB 0.166 31.870 31.700 0.007 0.000 0.878 21 V N 1.073 120.991 119.914 0.007 0.000 2.588 21 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 21 V C 0.028 176.126 176.094 0.006 0.000 1.042 21 V CA -0.825 61.480 62.300 0.008 0.000 0.877 21 V CB 2.480 34.308 31.823 0.008 0.000 0.996 21 V HN -0.139 nan 8.190 nan 0.000 0.425 22 L N 4.282 125.509 121.223 0.007 0.000 2.295 22 L HA 0.493 4.833 4.340 -0.000 0.000 0.285 22 L C -0.050 176.823 176.870 0.005 0.000 1.035 22 L CA -0.712 54.132 54.840 0.005 0.000 0.806 22 L CB 1.592 43.655 42.059 0.006 0.000 1.214 22 L HN 0.555 nan 8.230 nan 0.000 0.426 23 Q N 3.924 123.726 119.800 0.004 0.000 2.837 23 Q HA 0.534 4.874 4.340 -0.000 0.000 0.235 23 Q C -0.351 175.651 176.000 0.003 0.000 1.348 23 Q CA -0.058 55.747 55.803 0.004 0.000 0.990 23 Q CB 0.820 29.559 28.738 0.003 0.000 1.570 23 Q HN 0.664 nan 8.270 nan 0.000 0.575 24 A N 1.443 124.265 122.820 0.004 0.000 2.601 24 A HA 0.536 4.856 4.320 -0.000 0.000 0.291 24 A C -0.830 176.756 177.584 0.004 0.000 1.075 24 A CA -0.685 51.354 52.037 0.004 0.000 0.671 24 A CB 1.148 20.150 19.000 0.004 0.000 1.277 24 A HN 0.394 nan 8.150 nan 0.000 0.417 25 D N -0.721 119.682 120.400 0.004 0.000 2.527 25 D HA 0.274 4.914 4.640 -0.000 0.000 0.224 25 D C -0.200 176.103 176.300 0.004 0.000 1.217 25 D CA 0.347 54.349 54.000 0.004 0.000 0.819 25 D CB 0.535 41.337 40.800 0.004 0.000 1.061 25 D HN 0.301 nan 8.370 nan 0.000 0.515 26 T N 0.689 115.245 114.554 0.004 0.000 2.971 26 T HA 0.561 4.911 4.350 -0.000 0.000 0.304 26 T C -0.525 174.177 174.700 0.003 0.000 1.038 26 T CA -0.476 61.626 62.100 0.003 0.000 1.007 26 T CB 1.790 70.659 68.868 0.003 0.000 1.055 26 T HN 0.018 nan 8.240 nan 0.000 0.451 27 I N 2.549 123.121 120.570 0.004 0.000 2.436 27 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 27 I C -0.581 175.538 176.117 0.003 0.000 1.010 27 I CA -1.151 60.151 61.300 0.004 0.000 1.098 27 I CB 2.059 40.062 38.000 0.004 0.000 1.266 27 I HN 0.282 nan 8.210 nan 0.000 0.434 28 V N 6.977 126.892 119.914 0.002 0.000 2.427 28 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 28 V C -0.064 176.031 176.094 0.002 0.000 1.034 28 V CA -0.662 61.639 62.300 0.002 0.000 0.893 28 V CB 1.919 33.743 31.823 0.001 0.000 0.982 28 V HN 0.392 nan 8.190 nan 0.000 0.452 29 V N 4.799 124.714 119.914 0.002 0.000 2.448 29 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 29 V C -0.252 175.843 176.094 0.001 0.000 1.025 29 V CA -0.537 61.764 62.300 0.002 0.000 0.859 29 V CB 1.756 33.580 31.823 0.002 0.000 0.988 29 V HN 0.954 nan 8.190 nan 0.000 0.431 30 E N 3.090 123.291 120.200 0.000 0.000 2.246 30 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 30 E C -1.051 175.548 176.600 -0.001 0.000 0.880 30 E CA -0.682 55.718 56.400 -0.000 0.000 0.762 30 E CB 1.519 31.218 29.700 -0.001 0.000 1.180 30 E HN 0.722 nan 8.360 nan 0.000 0.416 31 D N 2.418 122.818 120.400 -0.001 0.000 2.686 31 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 31 D C 0.852 177.151 176.300 -0.001 0.000 1.160 31 D CA 1.705 55.704 54.000 -0.001 0.000 0.645 31 D CB -1.143 39.655 40.800 -0.003 0.000 1.039 31 D HN 1.029 nan 8.370 nan 0.000 0.423 32 G N -1.502 107.298 108.800 0.000 0.000 2.179 32 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 32 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 32 G C 0.287 175.188 174.900 0.002 0.000 0.977 32 G CA 0.530 45.631 45.100 0.002 0.000 0.641 32 G HN 0.499 nan 8.290 nan 0.000 0.533 33 L N 0.272 121.496 121.223 0.001 0.000 2.333 33 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 33 L C 0.751 177.623 176.870 0.002 0.000 1.010 33 L CA -1.431 53.410 54.840 0.001 0.000 0.818 33 L CB 1.827 43.885 42.059 -0.001 0.000 1.306 33 L HN -0.004 nan 8.230 nan 0.000 0.430 34 I N 1.469 122.041 120.570 0.003 0.000 2.517 34 I HA 0.049 4.218 4.170 -0.000 0.000 0.285 34 I C 0.906 177.024 176.117 0.001 0.000 1.106 34 I CA 0.362 61.664 61.300 0.003 0.000 1.402 34 I CB 1.368 39.371 38.000 0.005 0.000 1.399 34 I HN 0.808 nan 8.210 nan 0.000 0.535 35 A N 5.495 128.315 122.820 0.001 0.000 1.963 35 A HA 0.710 5.030 4.320 -0.000 0.000 0.207 35 A C 0.833 178.417 177.584 0.000 0.000 1.243 35 A CA 0.701 52.738 52.037 -0.000 0.000 0.728 35 A CB 0.288 19.288 19.000 -0.000 0.000 0.895 35 A HN 0.731 nan 8.150 nan 0.000 0.467 36 A N -0.822 121.998 122.820 0.001 0.000 2.574 36 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 36 A C -1.500 176.085 177.584 0.002 0.000 1.062 36 A CA -0.360 51.678 52.037 0.001 0.000 0.686 36 A CB 0.848 19.848 19.000 0.001 0.000 1.285 36 A HN 0.288 nan 8.150 nan 0.000 0.403 37 I N 1.143 121.714 120.570 0.002 0.000 2.534 37 I HA 0.704 4.873 4.170 -0.000 0.000 0.288 37 I C 0.577 176.695 176.117 0.002 0.000 1.077 37 I CA 0.097 61.398 61.300 0.003 0.000 1.051 37 I CB 2.318 40.320 38.000 0.003 0.000 1.234 37 I HN 1.096 nan 8.210 nan 0.000 0.425 38 G N 3.379 112.181 108.800 0.002 0.000 2.512 38 G HA2 0.593 4.553 3.960 -0.000 0.000 0.186 38 G HA3 0.593 4.553 3.960 -0.000 0.000 0.186 38 G C -0.839 174.063 174.900 0.002 0.000 1.189 38 G CA 0.092 45.194 45.100 0.002 0.000 0.994 38 G HN 0.771 nan 8.290 nan 0.000 0.506 39 G N -1.180 107.621 108.800 0.002 0.000 2.828 39 G HA2 0.523 4.483 3.960 -0.000 0.000 0.244 39 G HA3 0.523 4.483 3.960 -0.000 0.000 0.244 39 G C 0.402 175.303 174.900 0.002 0.000 1.365 39 G CA 0.233 45.334 45.100 0.002 0.000 1.041 39 G HN 0.531 nan 8.290 nan 0.000 0.560 40 E N 0.416 120.617 120.200 0.002 0.000 2.333 40 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 40 E C 2.210 178.811 176.600 0.002 0.000 1.007 40 E CA 0.959 57.360 56.400 0.002 0.000 0.845 40 E CB 0.143 29.845 29.700 0.002 0.000 0.766 40 E HN 0.638 nan 8.360 nan 0.000 0.507 41 E N 1.395 121.595 120.200 0.001 0.000 2.209 41 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 41 E C 1.810 178.410 176.600 0.001 0.000 0.993 41 E CA 0.991 57.391 56.400 0.001 0.000 0.819 41 E CB -0.391 29.310 29.700 0.001 0.000 0.745 41 E HN 0.389 nan 8.360 nan 0.000 0.477 42 L N -0.197 121.027 121.223 0.001 0.000 2.376 42 L HA -0.016 4.323 4.340 -0.000 0.000 0.219 42 L C 2.633 179.503 176.870 0.001 0.000 1.133 42 L CA 0.430 55.270 54.840 0.001 0.000 0.816 42 L CB -0.341 41.719 42.059 0.001 0.000 0.933 42 L HN 0.061 nan 8.230 nan 0.000 0.449 43 M N 0.488 120.089 119.600 0.001 0.000 2.254 43 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 43 M C 1.049 177.350 176.300 0.001 0.000 1.066 43 M CA 0.894 56.195 55.300 0.001 0.000 1.123 43 M CB -0.686 31.915 32.600 0.002 0.000 1.388 43 M HN 0.232 nan 8.290 nan 0.000 0.425 44 K N 1.696 122.097 120.400 0.001 0.000 2.401 44 K HA -0.000 4.319 4.320 -0.000 0.000 0.278 44 K C -0.433 176.168 176.600 0.001 0.000 1.018 44 K CA 0.217 56.505 56.287 0.001 0.000 0.981 44 K CB 0.440 32.940 32.500 0.001 0.000 0.933 44 K HN 0.166 nan 8.250 nan 0.000 0.477 45 D N 1.037 121.438 120.400 0.001 0.000 3.041 45 D HA -0.229 4.411 4.640 -0.000 0.000 0.220 45 D C 0.791 177.092 176.300 0.000 0.000 1.157 45 D CA 1.156 55.156 54.000 0.000 0.000 0.876 45 D CB -1.477 39.323 40.800 0.000 0.000 1.107 45 D HN 0.720 nan 8.370 nan 0.000 0.422 46 A N 0.370 123.190 122.820 0.001 0.000 2.015 46 A HA 0.309 4.629 4.320 -0.000 0.000 0.219 46 A C 1.989 179.574 177.584 0.001 0.000 1.163 46 A CA 2.481 54.519 52.037 0.001 0.000 0.646 46 A CB -0.432 18.569 19.000 0.001 0.000 0.806 46 A HN 1.211 nan 8.150 nan 0.000 0.448 47 G N 0.529 109.330 108.800 0.001 0.000 2.596 47 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.295 47 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.295 47 G C 0.134 175.035 174.900 0.001 0.000 1.240 47 G CA 0.813 45.913 45.100 0.001 0.000 0.985 47 G HN 1.044 nan 8.290 nan 0.000 0.555 48 D N 1.117 121.517 120.400 0.001 0.000 2.561 48 D HA 0.592 5.232 4.640 -0.000 0.000 0.232 48 D C 1.014 177.315 176.300 0.001 0.000 1.198 48 D CA 0.787 54.787 54.000 0.001 0.000 0.826 48 D CB -0.140 40.661 40.800 0.001 0.000 0.992 48 D HN 0.981 nan 8.370 nan 0.000 0.490 49 A N 0.156 122.976 122.820 0.001 0.000 2.520 49 A HA 0.331 4.651 4.320 -0.000 0.000 0.235 49 A C 0.754 178.339 177.584 0.002 0.000 1.065 49 A CA -0.139 51.898 52.037 0.001 0.000 0.764 49 A CB 0.031 19.032 19.000 0.001 0.000 1.002 49 A HN 0.255 nan 8.150 nan 0.000 0.502 50 T N 3.177 117.732 114.554 0.002 0.000 2.870 50 T HA 0.345 4.695 4.350 -0.000 0.000 0.300 50 T C 0.176 174.877 174.700 0.002 0.000 0.989 50 T CA 0.297 62.398 62.100 0.002 0.000 1.139 50 T CB -0.115 68.754 68.868 0.002 0.000 0.920 50 T HN 0.336 nan 8.240 nan 0.000 0.537 51 I N 4.662 125.234 120.570 0.002 0.000 2.354 51 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 51 I C 0.182 176.300 176.117 0.002 0.000 0.989 51 I CA -0.879 60.422 61.300 0.002 0.000 1.188 51 I CB 1.133 39.134 38.000 0.002 0.000 1.342 51 I HN 0.566 nan 8.210 nan 0.000 0.457 52 I N 4.882 125.453 120.570 0.002 0.000 2.362 52 I HA 0.200 4.369 4.170 -0.000 0.000 0.289 52 I C -0.152 175.966 176.117 0.003 0.000 0.994 52 I CA -0.629 60.672 61.300 0.002 0.000 1.158 52 I CB 1.727 39.728 38.000 0.002 0.000 1.315 52 I HN 0.420 nan 8.210 nan 0.000 0.451 53 D N 5.465 125.867 120.400 0.003 0.000 2.339 53 D HA 0.317 4.957 4.640 -0.000 0.000 0.241 53 D C 0.782 177.084 176.300 0.004 0.000 1.183 53 D CA -0.214 53.788 54.000 0.004 0.000 0.859 53 D CB 1.821 42.624 40.800 0.004 0.000 1.067 53 D HN 0.637 nan 8.370 nan 0.000 0.484 54 A N 3.872 126.694 122.820 0.004 0.000 2.206 54 A HA 0.341 4.661 4.320 -0.000 0.000 0.211 54 A C 1.559 179.147 177.584 0.006 0.000 1.158 54 A CA 0.810 52.850 52.037 0.005 0.000 0.761 54 A CB -0.521 18.482 19.000 0.005 0.000 0.801 54 A HN 1.289 nan 8.150 nan 0.000 0.473 55 A N -2.458 120.365 122.820 0.005 0.000 2.799 55 A HA 0.129 4.449 4.320 -0.000 0.000 0.287 55 A C 1.939 179.527 177.584 0.006 0.000 1.484 55 A CA 1.503 53.544 52.037 0.006 0.000 0.813 55 A CB -1.973 17.030 19.000 0.006 0.000 1.009 55 A HN 2.499 nan 8.150 nan 0.000 0.545 56 G N -2.496 106.308 108.800 0.006 0.000 2.157 56 G HA2 0.016 3.976 3.960 -0.000 0.000 0.248 56 G HA3 0.016 3.976 3.960 -0.000 0.000 0.248 56 G C 0.880 175.784 174.900 0.007 0.000 0.979 56 G CA 1.440 46.544 45.100 0.006 0.000 0.650 56 G HN 2.542 nan 8.290 nan 0.000 0.529 57 S N -0.841 114.864 115.700 0.007 0.000 2.607 57 S HA 0.779 5.249 4.470 -0.000 0.000 0.272 57 S C 0.230 174.835 174.600 0.009 0.000 1.166 57 S CA 0.458 58.663 58.200 0.008 0.000 1.021 57 S CB 1.531 64.736 63.200 0.009 0.000 1.113 57 S HN 0.559 nan 8.310 nan 0.000 0.531 58 T N 0.842 115.403 114.554 0.010 0.000 2.824 58 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 58 T C -0.774 173.933 174.700 0.012 0.000 0.995 58 T CA -0.545 61.562 62.100 0.012 0.000 1.009 58 T CB 1.248 70.124 68.868 0.014 0.000 0.955 58 T HN 0.494 nan 8.240 nan 0.000 0.452 59 V N 3.754 123.675 119.914 0.012 0.000 2.435 59 V HA 0.712 4.832 4.120 -0.000 0.000 0.290 59 V C 0.571 176.674 176.094 0.015 0.000 1.030 59 V CA -0.672 61.635 62.300 0.012 0.000 0.881 59 V CB 1.629 33.458 31.823 0.010 0.000 0.983 59 V HN 1.137 nan 8.190 nan 0.000 0.445 60 T N 3.388 117.953 114.554 0.018 0.000 2.888 60 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 60 T C -3.067 171.647 174.700 0.023 0.000 1.063 60 T CA -2.508 59.606 62.100 0.023 0.000 1.010 60 T CB 2.416 71.302 68.868 0.031 0.000 1.214 60 T HN 0.366 nan 8.240 nan 0.000 0.533 61 P HA 0.350 nan 4.420 nan 0.000 0.272 61 P C 0.435 177.755 177.300 0.033 0.000 1.230 61 P CA -0.073 63.045 63.100 0.030 0.000 0.788 61 P CB 0.004 31.726 31.700 0.036 0.000 0.949 62 G N 1.480 110.298 108.800 0.030 0.000 2.491 62 G HA2 0.230 4.190 3.960 -0.000 0.000 0.238 62 G HA3 0.230 4.190 3.960 -0.000 0.000 0.238 62 G C -0.241 174.687 174.900 0.047 0.000 1.277 62 G CA -0.442 44.676 45.100 0.031 0.000 0.851 62 G HN 0.381 nan 8.290 nan 0.000 0.573 63 L N 0.624 121.877 121.223 0.050 0.000 2.418 63 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 63 L C -0.007 176.907 176.870 0.073 0.000 1.143 63 L CA -0.792 54.091 54.840 0.072 0.000 0.809 63 L CB 0.929 43.034 42.059 0.076 0.000 1.124 63 L HN 0.230 nan 8.230 nan 0.000 0.456 64 L N 1.726 123.005 121.223 0.094 0.000 2.325 64 L HA 0.355 4.695 4.340 -0.000 0.000 0.278 64 L C -0.208 176.722 176.870 0.101 0.000 1.023 64 L CA 0.032 54.925 54.840 0.088 0.000 0.811 64 L CB 1.425 43.541 42.059 0.095 0.000 1.249 64 L HN 0.426 nan 8.230 nan 0.000 0.431 65 D N 0.545 120.988 120.400 0.072 0.000 2.392 65 D HA 0.167 4.807 4.640 -0.000 0.000 0.228 65 D C 0.785 177.116 176.300 0.052 0.000 1.074 65 D CA -0.174 53.876 54.000 0.082 0.000 0.838 65 D CB 1.418 42.259 40.800 0.068 0.000 1.067 65 D HN 0.647 nan 8.370 nan 0.000 0.511 66 T N 0.502 115.111 114.554 0.091 0.000 3.129 66 T HA 0.037 4.386 4.350 -0.000 0.000 0.251 66 T C 0.665 175.387 174.700 0.036 0.000 1.117 66 T CA 0.302 62.428 62.100 0.043 0.000 1.034 66 T CB -0.310 68.653 68.868 0.158 0.000 0.968 66 T HN 0.511 nan 8.240 nan 0.000 0.526 67 H N 0.282 119.328 119.070 -0.040 0.000 2.490 67 H HA 0.556 5.112 4.556 -0.000 0.000 0.230 67 H C -1.581 173.641 175.328 -0.177 0.000 1.417 67 H CA -0.599 55.386 56.048 -0.105 0.000 1.449 67 H CB 0.484 30.233 29.762 -0.021 0.000 1.649 67 H HN 0.096 nan 8.280 nan 0.000 0.519 68 V N 3.061 122.930 119.914 -0.075 0.000 2.459 68 V HA 0.170 4.290 4.120 -0.000 0.000 0.295 68 V C 0.024 176.038 176.094 -0.133 0.000 1.029 68 V CA -0.862 61.417 62.300 -0.036 0.000 0.874 68 V CB 1.426 33.268 31.823 0.032 0.000 0.985 68 V HN 0.691 nan 8.190 nan 0.000 0.438 69 H N 3.992 123.156 119.070 0.158 0.000 2.788 69 H HA 0.319 4.875 4.556 -0.000 0.000 0.254 69 H C 0.105 175.524 175.328 0.151 0.000 1.541 69 H CA -0.126 55.996 56.048 0.122 0.000 1.295 69 H CB 1.088 30.932 29.762 0.136 0.000 1.592 69 H HN 0.599 nan 8.280 nan 0.000 0.545 70 V N 1.165 121.216 119.914 0.228 0.000 3.133 70 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 70 V C 0.861 177.161 176.094 0.343 0.000 1.084 70 V CA -0.227 62.251 62.300 0.297 0.000 1.089 70 V CB 1.764 33.635 31.823 0.079 0.000 1.073 70 V HN 0.623 nan 8.190 nan 0.000 0.477 71 S N -0.739 115.223 115.700 0.436 0.000 2.998 71 S HA 0.624 5.094 4.470 -0.000 0.000 0.256 71 S C 0.516 175.402 174.600 0.476 0.000 0.970 71 S CA 0.145 58.627 58.200 0.470 0.000 1.238 71 S CB -0.050 63.368 63.200 0.364 0.000 1.170 71 S HN 2.592 nan 8.310 nan 0.000 0.663 72 G N 0.052 109.123 108.800 0.452 0.000 3.187 72 G HA2 0.477 4.437 3.960 -0.000 0.000 0.682 72 G HA3 0.477 4.437 3.960 -0.000 0.000 0.682 72 G C 0.438 175.414 174.900 0.127 0.000 1.266 72 G CA -0.279 44.908 45.100 0.146 0.000 0.902 72 G HN 1.711 nan 8.290 nan 0.000 0.589 73 G N 1.561 110.271 108.800 -0.149 0.000 2.578 73 G HA2 0.017 3.976 3.960 -0.000 0.000 0.275 73 G HA3 0.017 3.976 3.960 -0.000 0.000 0.275 73 G C 0.388 175.418 174.900 0.217 0.000 1.271 73 G CA 1.127 46.239 45.100 0.019 0.000 0.941 73 G HN 1.788 nan 8.290 nan 0.000 0.564 74 D N -0.683 119.814 120.400 0.162 0.000 2.755 74 D HA 0.394 5.034 4.640 -0.000 0.000 0.257 74 D C -0.678 175.830 176.300 0.347 0.000 1.291 74 D CA -0.260 53.791 54.000 0.086 0.000 0.836 74 D CB -0.199 40.584 40.800 -0.028 0.000 1.059 74 D HN 0.424 nan 8.370 nan 0.000 0.486 75 Y N 0.509 121.004 120.300 0.326 0.000 2.364 75 Y HA 0.600 5.150 4.550 -0.000 0.000 0.340 75 Y C -1.117 174.964 175.900 0.301 0.000 0.975 75 Y CA -1.325 56.947 58.100 0.288 0.000 1.089 75 Y CB 1.637 40.174 38.460 0.129 0.000 1.192 75 Y HN -0.002 nan 8.280 nan 0.000 0.454 76 A N 8.843 131.299 122.820 -0.607 0.000 2.316 76 A HA 0.463 4.783 4.320 -0.000 0.000 0.324 76 A C -2.253 174.767 177.584 -0.940 0.000 1.375 76 A CA -1.705 49.902 52.037 -0.717 0.000 0.882 76 A CB 0.376 18.838 19.000 -0.896 0.000 1.152 76 A HN 0.668 nan 8.150 nan 0.000 0.512 77 P HA -0.171 nan 4.420 nan 0.000 0.218 77 P C 1.428 178.547 177.300 -0.302 0.000 1.149 77 P CA 0.796 63.674 63.100 -0.370 0.000 0.817 77 P CB 0.265 31.913 31.700 -0.087 0.000 0.785 78 R N 0.277 120.547 120.500 -0.385 0.000 2.127 78 R HA -0.097 4.242 4.340 -0.000 0.000 0.238 78 R C 1.724 177.829 176.300 -0.325 0.000 1.134 78 R CA 1.653 57.477 56.100 -0.459 0.000 0.975 78 R CB -0.723 29.062 30.300 -0.858 0.000 0.865 78 R HN 0.128 nan 8.270 nan 0.000 0.447 79 Q N -0.222 119.388 119.800 -0.316 0.000 2.086 79 Q HA 0.163 4.503 4.340 -0.000 0.000 0.220 79 Q C -0.778 175.110 176.000 -0.185 0.000 0.792 79 Q CA -0.091 55.579 55.803 -0.221 0.000 1.062 79 Q CB 0.952 29.566 28.738 -0.206 0.000 1.198 79 Q HN 0.246 nan 8.270 nan 0.000 0.466 80 K N 0.910 121.174 120.400 -0.227 0.000 3.278 80 K HA -0.128 4.191 4.320 -0.000 0.000 0.270 80 K C -0.766 175.800 176.600 -0.057 0.000 0.955 80 K CA 0.751 56.972 56.287 -0.109 0.000 0.723 80 K CB -1.666 30.848 32.500 0.023 0.000 1.382 80 K HN 0.091 nan 8.250 nan 0.000 0.461 81 T N 0.885 115.309 114.554 -0.216 0.000 2.812 81 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 81 T C -0.098 174.655 174.700 0.087 0.000 0.990 81 T CA -0.707 61.364 62.100 -0.048 0.000 0.960 81 T CB 1.501 70.317 68.868 -0.087 0.000 0.948 81 T HN 0.220 nan 8.240 nan 0.000 0.438 82 M N 2.252 121.993 119.600 0.236 0.000 2.342 82 M HA 0.253 4.733 4.480 -0.000 0.000 0.332 82 M C -0.358 176.081 176.300 0.232 0.000 1.166 82 M CA 0.123 55.611 55.300 0.314 0.000 1.086 82 M CB 0.578 33.327 32.600 0.248 0.000 1.541 82 M HN 0.640 nan 8.290 nan 0.000 0.462 83 D N 2.350 122.876 120.400 0.210 0.000 2.870 83 D HA -0.243 4.397 4.640 -0.000 0.000 0.228 83 D C 0.360 176.715 176.300 0.092 0.000 1.147 83 D CA 1.293 55.354 54.000 0.101 0.000 0.757 83 D CB -1.757 39.083 40.800 0.067 0.000 1.091 83 D HN 0.693 nan 8.370 nan 0.000 0.429 84 F N -1.337 118.641 119.950 0.047 0.000 2.407 84 F HA 0.123 4.650 4.527 -0.000 0.000 0.299 84 F C 1.902 177.727 175.800 0.041 0.000 1.097 84 F CA 0.370 58.388 58.000 0.029 0.000 1.422 84 F CB -0.442 38.562 39.000 0.007 0.000 1.067 84 F HN 0.130 nan 8.300 nan 0.000 0.539 85 I N 0.000 120.164 120.570 -0.677 0.000 2.333 85 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 85 I C 2.809 178.837 176.117 -0.149 0.000 1.106 85 I CA 1.165 62.177 61.300 -0.480 0.000 1.411 85 I CB -0.670 37.008 38.000 -0.536 0.000 1.082 85 I HN 0.324 nan 8.210 nan 0.000 0.420 86 S N 0.085 115.733 115.700 -0.086 0.000 2.370 86 S HA -0.248 4.221 4.470 -0.000 0.000 0.226 86 S C 2.286 176.954 174.600 0.113 0.000 1.033 86 S CA 2.202 60.423 58.200 0.035 0.000 1.011 86 S CB -0.294 62.925 63.200 0.031 0.000 0.852 86 S HN 0.413 nan 8.310 nan 0.000 0.457 87 S N 0.369 116.104 115.700 0.059 0.000 2.368 87 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 87 S C 2.062 176.731 174.600 0.114 0.000 1.030 87 S CA 1.323 59.568 58.200 0.076 0.000 0.999 87 S CB -0.666 62.578 63.200 0.073 0.000 0.844 87 S HN 0.692 nan 8.310 nan 0.000 0.459 88 A N 1.202 124.075 122.820 0.087 0.000 1.930 88 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 88 A C 2.083 179.706 177.584 0.065 0.000 1.175 88 A CA 1.520 53.603 52.037 0.077 0.000 0.627 88 A CB -0.787 18.251 19.000 0.064 0.000 0.815 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 L N -0.598 120.661 121.223 0.059 0.000 2.042 89 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 89 L C 2.037 178.897 176.870 -0.017 0.000 1.076 89 L CA 2.426 57.276 54.840 0.017 0.000 0.749 89 L CB -0.876 41.187 42.059 0.007 0.000 0.893 89 L HN 0.520 nan 8.230 nan 0.000 0.432 90 H N -1.051 118.023 119.070 0.007 0.000 2.546 90 H HA 0.134 4.690 4.556 -0.000 0.000 0.277 90 H C 1.889 177.225 175.328 0.014 0.000 1.004 90 H CA 0.976 57.030 56.048 0.011 0.000 1.231 90 H CB -0.194 29.575 29.762 0.011 0.000 1.382 90 H HN 0.461 nan 8.280 nan 0.000 0.580 91 G N -1.320 107.540 108.800 0.101 0.000 3.284 91 G HA2 0.314 4.274 3.960 -0.000 0.000 0.236 91 G HA3 0.314 4.274 3.960 -0.000 0.000 0.236 91 G C 1.144 176.065 174.900 0.035 0.000 1.158 91 G CA 0.283 45.419 45.100 0.061 0.000 0.774 91 G HN 0.571 nan 8.290 nan 0.000 0.545 92 G N -1.058 107.751 108.800 0.015 0.000 2.176 92 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 92 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 92 G C 0.250 175.159 174.900 0.014 0.000 0.986 92 G CA 0.044 45.148 45.100 0.006 0.000 0.643 92 G HN 0.664 nan 8.290 nan 0.000 0.522 93 V N 2.462 122.388 119.914 0.020 0.000 2.405 93 V HA 0.449 4.569 4.120 -0.000 0.000 0.264 93 V C 1.639 177.737 176.094 0.008 0.000 1.048 93 V CA 1.163 63.477 62.300 0.024 0.000 0.966 93 V CB 0.927 32.769 31.823 0.031 0.000 1.015 93 V HN 0.664 nan 8.190 nan 0.000 0.477 94 T N 0.183 114.746 114.554 0.014 0.000 2.990 94 T HA 0.142 4.491 4.350 -0.000 0.000 0.250 94 T C 0.682 175.389 174.700 0.012 0.000 1.041 94 T CA 0.053 62.157 62.100 0.007 0.000 1.010 94 T CB 0.388 69.264 68.868 0.013 0.000 1.003 94 T HN 0.528 nan 8.240 nan 0.000 0.499 95 T N 2.042 116.613 114.554 0.027 0.000 2.886 95 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 95 T C -1.106 173.605 174.700 0.018 0.000 1.012 95 T CA -0.603 61.519 62.100 0.038 0.000 0.982 95 T CB 1.916 70.857 68.868 0.121 0.000 1.018 95 T HN 0.187 nan 8.240 nan 0.000 0.451 96 M N 3.672 123.255 119.600 -0.028 0.000 2.393 96 M HA 0.557 5.037 4.480 -0.000 0.000 0.316 96 M C -1.123 175.134 176.300 -0.072 0.000 1.087 96 M CA -1.024 54.240 55.300 -0.060 0.000 0.937 96 M CB 1.972 34.503 32.600 -0.116 0.000 1.668 96 M HN 0.280 nan 8.290 nan 0.000 0.438 97 I N 1.518 122.009 120.570 -0.131 0.000 2.354 97 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 97 I C 0.345 176.316 176.117 -0.243 0.000 0.989 97 I CA -0.380 60.766 61.300 -0.256 0.000 1.188 97 I CB 1.389 39.077 38.000 -0.520 0.000 1.342 97 I HN 0.642 nan 8.210 nan 0.000 0.457 98 S N 4.331 119.880 115.700 -0.252 0.000 2.549 98 S HA 0.355 4.825 4.470 -0.000 0.000 0.283 98 S C 0.965 175.421 174.600 -0.240 0.000 1.320 98 S CA -0.148 57.922 58.200 -0.216 0.000 1.058 98 S CB 0.777 63.872 63.200 -0.176 0.000 0.882 98 S HN 0.744 nan 8.310 nan 0.000 0.498 99 A N 3.887 126.527 122.820 -0.300 0.000 2.379 99 A HA 0.613 4.932 4.320 -0.000 0.000 0.236 99 A C 1.062 178.611 177.584 -0.057 0.000 1.272 99 A CA 0.320 52.144 52.037 -0.355 0.000 0.886 99 A CB -1.136 17.311 19.000 -0.922 0.000 0.962 99 A HN 1.856 nan 8.150 nan 0.000 0.504 100 G N -1.704 107.103 108.800 0.012 0.000 2.555 100 G HA2 0.099 4.059 3.960 -0.000 0.000 0.686 100 G HA3 0.099 4.059 3.960 -0.000 0.000 0.686 100 G C -0.372 174.625 174.900 0.161 0.000 1.275 100 G CA -0.316 44.829 45.100 0.075 0.000 0.871 100 G HN 0.656 nan 8.290 nan 0.000 0.603 101 S N 1.991 117.732 115.700 0.069 0.000 2.222 101 S HA 0.470 4.940 4.470 -0.000 0.000 0.173 101 S C -1.095 173.492 174.600 -0.022 0.000 1.466 101 S CA -0.455 57.791 58.200 0.077 0.000 1.184 101 S CB 1.599 64.889 63.200 0.149 0.000 1.168 101 S HN 0.653 nan 8.310 nan 0.000 0.475 102 P HA -0.084 nan 4.420 nan 0.000 0.226 102 P C 0.516 177.693 177.300 -0.205 0.000 1.153 102 P CA 0.987 63.919 63.100 -0.280 0.000 0.777 102 P CB -0.003 31.416 31.700 -0.469 0.000 0.794 103 H N -1.917 117.168 119.070 0.025 0.000 2.539 103 H HA 0.163 4.719 4.556 -0.000 0.000 0.269 103 H C 0.456 175.823 175.328 0.065 0.000 0.980 103 H CA -0.777 55.280 56.048 0.015 0.000 1.152 103 H CB -0.846 28.896 29.762 -0.034 0.000 1.407 103 H HN 0.145 nan 8.280 nan 0.000 0.564 104 F N 4.410 124.405 119.950 0.074 0.000 2.602 104 F HA 0.120 4.647 4.527 -0.000 0.000 0.385 104 F C -1.989 173.848 175.800 0.062 0.000 1.063 104 F CA -2.020 56.025 58.000 0.075 0.000 1.233 104 F CB 0.703 39.735 39.000 0.053 0.000 1.067 104 F HN -0.088 nan 8.300 nan 0.000 0.564 105 P HA 0.158 nan 4.420 nan 0.000 0.266 105 P C 0.208 177.536 177.300 0.046 0.000 1.215 105 P CA 0.795 63.823 63.100 -0.120 0.000 0.763 105 P CB 0.543 32.112 31.700 -0.220 0.000 0.806 106 G N 2.952 111.806 108.800 0.091 0.000 2.198 106 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 106 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 106 G C 0.397 175.407 174.900 0.182 0.000 1.025 106 G CA -0.221 44.950 45.100 0.119 0.000 0.769 106 G HN 0.731 nan 8.290 nan 0.000 0.507 107 R N 0.419 121.057 120.500 0.230 0.000 2.584 107 R HA 0.104 4.444 4.340 -0.000 0.000 0.315 107 R C -1.896 174.452 176.300 0.081 0.000 0.863 107 R CA -0.364 55.858 56.100 0.202 0.000 1.139 107 R CB 0.088 30.472 30.300 0.139 0.000 0.880 107 R HN 0.150 nan 8.270 nan 0.000 0.413 108 P HA 0.001 nan 4.420 nan 0.000 0.267 108 P C -0.651 176.637 177.300 -0.019 0.000 1.209 108 P CA 0.374 63.471 63.100 -0.004 0.000 0.763 108 P CB 0.665 32.340 31.700 -0.042 0.000 0.816 109 K N 1.086 121.480 120.400 -0.009 0.000 2.402 109 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 109 K C 0.325 176.916 176.600 -0.015 0.000 1.056 109 K CA -0.052 56.228 56.287 -0.012 0.000 1.069 109 K CB 0.384 32.882 32.500 -0.003 0.000 0.888 109 K HN 0.573 nan 8.250 nan 0.000 0.546 110 D N -0.069 120.321 120.400 -0.018 0.000 2.423 110 D HA 0.140 4.780 4.640 -0.000 0.000 0.255 110 D C 1.002 177.283 176.300 -0.031 0.000 1.174 110 D CA -0.401 53.588 54.000 -0.019 0.000 1.008 110 D CB 0.794 41.585 40.800 -0.015 0.000 1.101 110 D HN -0.104 nan 8.370 nan 0.000 0.516 111 A N 0.232 123.034 122.820 -0.031 0.000 1.873 111 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 111 A C 2.161 179.704 177.584 -0.069 0.000 1.186 111 A CA 2.466 54.474 52.037 -0.048 0.000 0.616 111 A CB -1.285 17.693 19.000 -0.037 0.000 0.823 111 A HN 0.696 nan 8.150 nan 0.000 0.442 112 A N -0.612 122.175 122.820 -0.056 0.000 1.930 112 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 112 A C 2.350 179.895 177.584 -0.064 0.000 1.175 112 A CA 1.889 53.890 52.037 -0.060 0.000 0.627 112 A CB -1.217 17.756 19.000 -0.044 0.000 0.815 112 A HN 0.675 nan 8.150 nan 0.000 0.443 113 G N -1.635 107.131 108.800 -0.057 0.000 2.394 113 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 113 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 113 G C 1.652 176.500 174.900 -0.088 0.000 1.176 113 G CA 1.582 46.644 45.100 -0.064 0.000 0.786 113 G HN 0.434 nan 8.290 nan 0.000 0.533 114 T N -0.029 114.476 114.554 -0.082 0.000 2.759 114 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 114 T C 2.250 176.885 174.700 -0.109 0.000 1.042 114 T CA 2.108 64.152 62.100 -0.094 0.000 1.140 114 T CB -0.254 68.568 68.868 -0.076 0.000 0.864 114 T HN 0.422 nan 8.240 nan 0.000 0.455 115 K N 0.108 120.440 120.400 -0.114 0.000 2.002 115 K HA 0.003 4.323 4.320 -0.000 0.000 0.209 115 K C 2.477 179.022 176.600 -0.090 0.000 1.048 115 K CA 1.286 57.503 56.287 -0.118 0.000 0.930 115 K CB -0.487 31.934 32.500 -0.131 0.000 0.714 115 K HN 0.324 nan 8.250 nan 0.000 0.438 116 A N 1.361 124.129 122.820 -0.088 0.000 1.933 116 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 116 A C 2.051 179.570 177.584 -0.108 0.000 1.175 116 A CA 1.425 53.414 52.037 -0.080 0.000 0.628 116 A CB -0.619 18.338 19.000 -0.072 0.000 0.814 116 A HN 0.419 nan 8.150 nan 0.000 0.444 117 L N -0.307 120.822 121.223 -0.157 0.000 2.056 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 117 L C 2.638 179.412 176.870 -0.159 0.000 1.078 117 L CA 2.169 56.863 54.840 -0.243 0.000 0.749 117 L CB -0.947 40.900 42.059 -0.353 0.000 0.901 117 L HN 0.327 nan 8.230 nan 0.000 0.433 118 A N -0.182 122.575 122.820 -0.104 0.000 1.902 118 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 118 A C 2.289 179.862 177.584 -0.019 0.000 1.181 118 A CA 2.117 54.124 52.037 -0.050 0.000 0.623 118 A CB -0.877 18.106 19.000 -0.028 0.000 0.818 118 A HN 0.511 nan 8.150 nan 0.000 0.443 119 I N -0.531 120.028 120.570 -0.019 0.000 2.179 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 119 I C 2.655 178.775 176.117 0.005 0.000 1.088 119 I CA 1.804 63.110 61.300 0.010 0.000 1.357 119 I CB -0.752 37.250 38.000 0.003 0.000 1.051 119 I HN 0.268 nan 8.210 nan 0.000 0.409 120 T N 1.465 116.001 114.554 -0.030 0.000 2.635 120 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 120 T C 1.921 176.607 174.700 -0.023 0.000 1.040 120 T CA 1.498 63.578 62.100 -0.033 0.000 1.156 120 T CB -0.396 68.431 68.868 -0.069 0.000 0.863 120 T HN 0.247 nan 8.240 nan 0.000 0.430 121 L N 0.577 121.792 121.223 -0.014 0.000 2.093 121 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 121 L C 2.893 179.814 176.870 0.084 0.000 1.085 121 L CA 0.886 55.760 54.840 0.057 0.000 0.755 121 L CB -0.641 41.495 42.059 0.128 0.000 0.904 121 L HN 0.280 nan 8.230 nan 0.000 0.435 122 S N 0.291 116.005 115.700 0.023 0.000 2.351 122 S HA -0.217 4.252 4.470 -0.000 0.000 0.220 122 S C 2.030 176.624 174.600 -0.009 0.000 1.035 122 S CA 1.560 59.741 58.200 -0.031 0.000 1.031 122 S CB -0.002 63.242 63.200 0.074 0.000 0.928 122 S HN 0.317 nan 8.310 nan 0.000 0.433 123 K N 0.886 121.336 120.400 0.083 0.000 2.057 123 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 123 K C 2.643 179.283 176.600 0.066 0.000 1.049 123 K CA 1.632 57.994 56.287 0.124 0.000 0.931 123 K CB -0.370 32.181 32.500 0.085 0.000 0.714 123 K HN 0.594 nan 8.250 nan 0.000 0.440 124 S N 0.293 115.979 115.700 -0.023 0.000 2.368 124 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 124 S C 2.020 176.524 174.600 -0.160 0.000 1.030 124 S CA 0.938 59.070 58.200 -0.115 0.000 0.999 124 S CB -0.600 62.476 63.200 -0.206 0.000 0.844 124 S HN 0.255 nan 8.310 nan 0.000 0.459 125 Y N 0.479 120.722 120.300 -0.094 0.000 2.373 125 Y HA 0.086 4.636 4.550 -0.000 0.000 0.293 125 Y C 2.198 178.043 175.900 -0.092 0.000 1.129 125 Y CA 0.824 58.840 58.100 -0.141 0.000 1.226 125 Y CB -0.627 37.687 38.460 -0.245 0.000 1.000 125 Y HN 0.268 nan 8.280 nan 0.000 0.549 126 Y N -0.458 119.930 120.300 0.146 0.000 2.314 126 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 126 Y C 2.054 177.985 175.900 0.052 0.000 1.129 126 Y CA 0.430 58.584 58.100 0.091 0.000 1.201 126 Y CB -0.723 37.798 38.460 0.101 0.000 0.999 126 Y HN 0.130 nan 8.280 nan 0.000 0.541 127 N N 0.109 118.912 118.700 0.172 0.000 2.244 127 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 127 N C 0.219 175.765 175.510 0.061 0.000 1.016 127 N CA 1.172 54.276 53.050 0.090 0.000 0.866 127 N CB -0.047 38.467 38.487 0.045 0.000 0.980 127 N HN 0.154 nan 8.380 nan 0.000 0.430 128 A N 0.463 123.312 122.820 0.049 0.000 2.569 128 A HA 0.431 4.751 4.320 -0.000 0.000 0.282 128 A C -0.587 177.035 177.584 0.064 0.000 1.165 128 A CA -0.654 51.403 52.037 0.033 0.000 0.747 128 A CB 0.733 19.727 19.000 -0.010 0.000 1.215 128 A HN 0.025 nan 8.150 nan 0.000 0.431 129 R N 2.713 123.256 120.500 0.073 0.000 2.343 129 R HA 0.290 4.630 4.340 -0.000 0.000 0.326 129 R C -2.563 173.767 176.300 0.050 0.000 1.055 129 R CA -1.330 54.814 56.100 0.073 0.000 0.961 129 R CB 0.262 30.593 30.300 0.051 0.000 0.978 129 R HN 0.400 nan 8.270 nan 0.000 0.443 130 P HA 0.002 nan 4.420 nan 0.000 0.271 130 P C -0.001 177.299 177.300 -0.001 0.000 1.233 130 P CA 0.337 63.452 63.100 0.025 0.000 0.764 130 P CB 1.159 32.871 31.700 0.020 0.000 0.825 131 A N 3.880 126.705 122.820 0.008 0.000 2.829 131 A HA -0.094 4.226 4.320 -0.000 0.000 0.267 131 A C 1.559 179.149 177.584 0.010 0.000 1.370 131 A CA 1.596 53.642 52.037 0.015 0.000 0.900 131 A CB -2.386 16.628 19.000 0.023 0.000 1.044 131 A HN 1.064 nan 8.150 nan 0.000 0.691 132 G N -3.716 105.090 108.800 0.010 0.000 2.176 132 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.253 132 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.253 132 G C 0.428 175.329 174.900 0.001 0.000 0.979 132 G CA 0.474 45.579 45.100 0.008 0.000 0.641 132 G HN 1.785 nan 8.290 nan 0.000 0.530 133 V N 1.127 121.035 119.914 -0.011 0.000 2.637 133 V HA 0.243 4.363 4.120 -0.000 0.000 0.296 133 V C 1.001 177.072 176.094 -0.039 0.000 1.046 133 V CA 0.219 62.501 62.300 -0.030 0.000 1.066 133 V CB 1.298 33.088 31.823 -0.055 0.000 0.968 133 V HN 0.321 nan 8.190 nan 0.000 0.483 134 K N 4.007 124.377 120.400 -0.051 0.000 2.220 134 K HA 0.324 4.644 4.320 -0.000 0.000 0.283 134 K C -0.771 175.675 176.600 -0.257 0.000 1.098 134 K CA -0.167 56.057 56.287 -0.105 0.000 0.928 134 K CB 0.586 33.060 32.500 -0.044 0.000 1.214 134 K HN 0.466 nan 8.250 nan 0.000 0.442 135 V N 3.791 123.537 119.914 -0.279 0.000 2.383 135 V HA 0.090 4.210 4.120 -0.000 0.000 0.275 135 V C -0.241 175.533 176.094 -0.534 0.000 1.036 135 V CA -0.860 61.199 62.300 -0.402 0.000 0.889 135 V CB 0.600 32.127 31.823 -0.494 0.000 0.985 135 V HN 0.657 nan 8.190 nan 0.000 0.459 136 H N 3.390 122.350 119.070 -0.183 0.000 2.818 136 H HA 0.398 4.954 4.556 -0.000 0.000 0.269 136 H C 1.120 176.235 175.328 -0.355 0.000 1.277 136 H CA 0.179 56.111 56.048 -0.194 0.000 1.290 136 H CB 0.915 30.683 29.762 0.010 0.000 1.479 136 H HN 0.803 nan 8.280 nan 0.000 0.507 137 G N 2.136 110.731 108.800 -0.342 0.000 2.986 137 G HA2 0.061 4.021 3.960 -0.000 0.000 0.213 137 G HA3 0.061 4.021 3.960 -0.000 0.000 0.213 137 G C 0.845 175.692 174.900 -0.089 0.000 1.156 137 G CA 0.072 44.999 45.100 -0.289 0.000 0.763 137 G HN 0.623 nan 8.290 nan 0.000 0.547 138 G N 0.356 109.089 108.800 -0.113 0.000 2.547 138 G HA2 0.559 4.519 3.960 -0.000 0.000 0.327 138 G HA3 0.559 4.519 3.960 -0.000 0.000 0.327 138 G C -0.458 174.382 174.900 -0.099 0.000 1.118 138 G CA 0.169 45.233 45.100 -0.059 0.000 1.022 138 G HN 0.471 nan 8.290 nan 0.000 0.464 139 A N 3.187 125.960 122.820 -0.077 0.000 2.360 139 A HA 0.589 4.909 4.320 -0.000 0.000 0.309 139 A C 0.041 177.618 177.584 -0.010 0.000 1.311 139 A CA -0.580 51.417 52.037 -0.067 0.000 0.805 139 A CB 1.215 20.153 19.000 -0.103 0.000 1.144 139 A HN 1.062 nan 8.150 nan 0.000 0.486 140 V N 4.647 124.582 119.914 0.035 0.000 2.599 140 V HA 0.179 4.299 4.120 -0.000 0.000 0.300 140 V C 0.134 176.231 176.094 0.006 0.000 1.034 140 V CA 0.335 62.641 62.300 0.009 0.000 1.115 140 V CB 0.205 32.022 31.823 -0.009 0.000 0.934 140 V HN 0.618 nan 8.190 nan 0.000 0.485 141 I N 7.586 128.145 120.570 -0.018 0.000 2.325 141 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 141 I C 0.154 176.264 176.117 -0.012 0.000 1.019 141 I CA -0.322 60.971 61.300 -0.011 0.000 1.302 141 I CB 1.131 39.118 38.000 -0.021 0.000 1.401 141 I HN 0.473 nan 8.210 nan 0.000 0.485 142 L N 7.261 128.493 121.223 0.014 0.000 2.455 142 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 142 L C 0.193 177.072 176.870 0.015 0.000 1.174 142 L CA 0.225 55.086 54.840 0.034 0.000 0.869 142 L CB -0.019 42.077 42.059 0.063 0.000 1.130 142 L HN 0.555 nan 8.230 nan 0.000 0.474 143 E N 3.226 123.435 120.200 0.014 0.000 2.343 143 E HA 0.343 4.693 4.350 -0.000 0.000 0.270 143 E C -0.938 175.680 176.600 0.030 0.000 0.895 143 E CA -1.046 55.360 56.400 0.010 0.000 0.767 143 E CB 2.133 31.828 29.700 -0.009 0.000 1.248 143 E HN 0.356 nan 8.360 nan 0.000 0.440 144 K N 0.007 120.423 120.400 0.027 0.000 2.524 144 K HA 0.186 4.506 4.320 -0.000 0.000 0.279 144 K C 0.919 177.542 176.600 0.040 0.000 0.993 144 K CA 1.365 57.675 56.287 0.039 0.000 1.030 144 K CB 0.162 32.678 32.500 0.027 0.000 0.891 144 K HN 0.851 nan 8.250 nan 0.000 0.488 145 G N 2.116 110.954 108.800 0.063 0.000 2.218 145 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 145 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 145 G C 0.069 175.001 174.900 0.052 0.000 0.994 145 G CA -0.568 44.562 45.100 0.050 0.000 0.637 145 G HN 0.457 nan 8.290 nan 0.000 0.505 146 L N 2.491 123.763 121.223 0.081 0.000 2.453 146 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 146 L C 1.434 178.405 176.870 0.168 0.000 1.182 146 L CA 0.736 55.620 54.840 0.074 0.000 0.858 146 L CB 0.911 43.014 42.059 0.074 0.000 1.120 146 L HN 0.487 nan 8.230 nan 0.000 0.474 147 T N -1.951 112.589 114.554 -0.024 0.000 2.938 147 T HA 0.200 4.549 4.350 -0.000 0.000 0.285 147 T C 0.729 175.131 174.700 -0.497 0.000 1.028 147 T CA -0.792 61.126 62.100 -0.303 0.000 1.005 147 T CB 1.621 70.335 68.868 -0.258 0.000 1.157 147 T HN 0.666 nan 8.240 nan 0.000 0.550 148 E N -0.213 119.290 120.200 -1.162 0.000 2.153 148 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 148 E C 1.735 178.133 176.600 -0.336 0.000 0.988 148 E CA 1.129 56.978 56.400 -0.917 0.000 0.811 148 E CB -0.007 28.964 29.700 -1.215 0.000 0.746 148 E HN 0.739 nan 8.360 nan 0.000 0.466 149 E N 0.925 120.942 120.200 -0.305 0.000 2.150 149 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 149 E C 1.466 177.972 176.600 -0.156 0.000 0.985 149 E CA 1.397 57.678 56.400 -0.198 0.000 0.814 149 E CB -0.029 29.576 29.700 -0.158 0.000 0.752 149 E HN 0.274 nan 8.360 nan 0.000 0.466 150 D N -0.592 119.706 120.400 -0.170 0.000 2.117 150 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 150 D C 1.617 177.768 176.300 -0.248 0.000 0.987 150 D CA 0.938 54.810 54.000 -0.213 0.000 0.829 150 D CB -0.300 40.329 40.800 -0.285 0.000 0.961 150 D HN 0.276 nan 8.370 nan 0.000 0.460 151 F N 0.787 120.639 119.950 -0.163 0.000 2.186 151 F HA -0.009 4.517 4.527 -0.000 0.000 0.299 151 F C 2.436 178.209 175.800 -0.045 0.000 1.090 151 F CA 0.419 58.330 58.000 -0.148 0.000 1.307 151 F CB -0.354 38.496 39.000 -0.250 0.000 1.019 151 F HN -0.087 nan 8.300 nan 0.000 0.489 152 I N -0.127 120.387 120.570 -0.094 0.000 2.226 152 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 152 I C 2.522 178.630 176.117 -0.015 0.000 1.100 152 I CA 1.585 62.782 61.300 -0.171 0.000 1.374 152 I CB -0.474 37.356 38.000 -0.283 0.000 1.057 152 I HN 0.188 nan 8.210 nan 0.000 0.413 153 E N 1.153 121.337 120.200 -0.026 0.000 2.051 153 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 153 E C 2.403 179.032 176.600 0.047 0.000 0.991 153 E CA 1.337 57.733 56.400 -0.006 0.000 0.799 153 E CB -0.037 29.639 29.700 -0.040 0.000 0.748 153 E HN 0.383 nan 8.360 nan 0.000 0.449 154 M N 0.251 119.901 119.600 0.082 0.000 2.108 154 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 154 M C 2.415 178.847 176.300 0.220 0.000 1.066 154 M CA 1.497 56.898 55.300 0.169 0.000 1.107 154 M CB -0.172 32.572 32.600 0.240 0.000 1.356 154 M HN -0.075 nan 8.290 nan 0.000 0.406 155 K N 0.815 121.389 120.400 0.289 0.000 2.057 155 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 155 K C 1.813 178.474 176.600 0.103 0.000 1.049 155 K CA 1.520 57.908 56.287 0.168 0.000 0.931 155 K CB -0.255 32.396 32.500 0.251 0.000 0.714 155 K HN 0.142 nan 8.250 nan 0.000 0.440 156 K N 0.238 120.692 120.400 0.089 0.000 2.113 156 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 156 K C 0.819 177.454 176.600 0.058 0.000 1.047 156 K CA 1.598 57.919 56.287 0.056 0.000 0.928 156 K CB 0.079 32.602 32.500 0.037 0.000 0.716 156 K HN 0.077 nan 8.250 nan 0.000 0.446 157 E N -1.040 119.204 120.200 0.073 0.000 2.465 157 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 157 E C 0.856 177.526 176.600 0.117 0.000 1.053 157 E CA 0.696 57.143 56.400 0.078 0.000 0.869 157 E CB 0.994 30.732 29.700 0.064 0.000 0.977 157 E HN 0.591 nan 8.360 nan 0.000 0.483 158 G N 0.443 109.321 108.800 0.130 0.000 2.179 158 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.220 158 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.220 158 G C 0.405 175.489 174.900 0.306 0.000 0.990 158 G CA 0.162 45.380 45.100 0.197 0.000 0.646 158 G HN 0.158 nan 8.290 nan 0.000 0.517 159 V N 1.762 121.793 119.914 0.195 0.000 2.614 159 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 159 V C 1.124 177.158 176.094 -0.101 0.000 1.049 159 V CA 0.844 63.222 62.300 0.130 0.000 1.038 159 V CB 0.713 32.627 31.823 0.152 0.000 0.980 159 V HN 0.706 nan 8.190 nan 0.000 0.481 160 W N 4.490 125.574 121.300 -0.360 0.000 1.479 160 W HA 0.502 5.162 4.660 -0.000 0.000 0.224 160 W C -0.951 175.417 176.519 -0.253 0.000 0.799 160 W CA -0.464 56.470 57.345 -0.686 0.000 1.149 160 W CB -0.207 29.064 29.460 -0.315 0.000 0.935 160 W HN 0.311 nan 8.180 nan 0.000 0.454 161 I N 2.093 122.481 120.570 -0.304 0.000 2.498 161 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 161 I C -0.521 175.709 176.117 0.190 0.000 1.032 161 I CA -1.138 60.074 61.300 -0.147 0.000 1.073 161 I CB 2.428 40.121 38.000 -0.511 0.000 1.251 161 I HN -0.391 nan 8.210 nan 0.000 0.426 162 V N 4.829 124.876 119.914 0.222 0.000 2.370 162 V HA 0.465 4.584 4.120 -0.000 0.000 0.279 162 V C 0.843 176.965 176.094 0.047 0.000 1.029 162 V CA -0.431 61.962 62.300 0.155 0.000 0.870 162 V CB 1.228 33.131 31.823 0.132 0.000 0.984 162 V HN 0.920 nan 8.190 nan 0.000 0.451 163 G N 3.125 111.937 108.800 0.020 0.000 2.634 163 G HA2 0.276 4.236 3.960 -0.000 0.000 0.255 163 G HA3 0.276 4.236 3.960 -0.000 0.000 0.255 163 G C -0.070 174.830 174.900 0.001 0.000 1.205 163 G CA -0.565 44.528 45.100 -0.012 0.000 0.884 163 G HN 0.774 nan 8.290 nan 0.000 0.549 164 E N -0.461 119.740 120.200 0.002 0.000 3.102 164 E HA -0.038 4.312 4.350 -0.000 0.000 0.235 164 E C 0.198 176.825 176.600 0.045 0.000 0.995 164 E CA -0.110 56.312 56.400 0.038 0.000 0.950 164 E CB 0.210 29.990 29.700 0.133 0.000 0.905 164 E HN 0.097 nan 8.360 nan 0.000 0.553 165 V N 3.282 123.213 119.914 0.029 0.000 2.509 165 V HA 0.116 4.236 4.120 -0.000 0.000 0.297 165 V C 1.477 177.602 176.094 0.052 0.000 1.014 165 V CA 1.699 64.013 62.300 0.023 0.000 1.127 165 V CB 0.532 32.353 31.823 -0.003 0.000 0.925 165 V HN 1.063 nan 8.190 nan 0.000 0.480 166 G N 3.641 112.454 108.800 0.022 0.000 2.284 166 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.201 166 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.201 166 G C 0.601 175.462 174.900 -0.065 0.000 0.998 166 G CA 0.143 45.242 45.100 -0.001 0.000 0.651 166 G HN 0.560 nan 8.290 nan 0.000 0.489 167 L N 0.990 122.183 121.223 -0.050 0.000 2.141 167 L HA 0.276 4.616 4.340 -0.000 0.000 0.209 167 L C 2.140 178.976 176.870 -0.057 0.000 1.094 167 L CA 1.470 56.266 54.840 -0.074 0.000 0.763 167 L CB -0.429 41.600 42.059 -0.049 0.000 0.908 167 L HN 0.459 nan 8.230 nan 0.000 0.437 168 G N -1.409 107.371 108.800 -0.034 0.000 2.857 168 G HA2 0.230 4.190 3.960 -0.000 0.000 0.217 168 G HA3 0.230 4.190 3.960 -0.000 0.000 0.217 168 G C 0.939 175.828 174.900 -0.018 0.000 1.357 168 G CA 0.520 45.606 45.100 -0.024 0.000 1.033 168 G HN 0.147 nan 8.290 nan 0.000 0.571 169 T N -1.396 113.153 114.554 -0.009 0.000 2.995 169 T HA 0.064 4.414 4.350 -0.000 0.000 0.269 169 T C 1.075 175.775 174.700 -0.000 0.000 1.091 169 T CA 0.419 62.516 62.100 -0.004 0.000 1.128 169 T CB -0.055 68.813 68.868 0.000 0.000 0.891 169 T HN 0.086 nan 8.240 nan 0.000 0.492 170 I N 2.566 123.138 120.570 0.003 0.000 2.347 170 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 170 I C 0.828 176.945 176.117 -0.001 0.000 1.090 170 I CA 0.141 61.444 61.300 0.004 0.000 1.314 170 I CB 0.766 38.773 38.000 0.012 0.000 1.423 170 I HN 0.324 nan 8.210 nan 0.000 0.503 171 K N 4.012 124.411 120.400 -0.001 0.000 2.509 171 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 171 K C 0.378 176.983 176.600 0.008 0.000 1.336 171 K CA -0.168 56.122 56.287 0.005 0.000 0.912 171 K CB 0.106 32.608 32.500 0.004 0.000 1.568 171 K HN 0.600 nan 8.250 nan 0.000 0.475 172 N N 2.461 121.163 118.700 0.003 0.000 2.525 172 N HA 0.052 4.792 4.740 -0.000 0.000 0.271 172 N C -2.360 173.143 175.510 -0.010 0.000 1.194 172 N CA -1.095 51.956 53.050 0.002 0.000 0.964 172 N CB 0.642 39.130 38.487 0.002 0.000 1.126 172 N HN -0.232 nan 8.380 nan 0.000 0.452 173 P HA -0.205 nan 4.420 nan 0.000 0.217 173 P C 0.868 178.143 177.300 -0.042 0.000 1.148 173 P CA 1.283 64.369 63.100 -0.023 0.000 0.828 173 P CB 0.146 31.841 31.700 -0.008 0.000 0.783 174 E N -0.677 119.503 120.200 -0.033 0.000 2.118 174 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 174 E C 1.183 177.747 176.600 -0.060 0.000 0.992 174 E CA 1.176 57.551 56.400 -0.042 0.000 0.804 174 E CB -0.154 29.531 29.700 -0.026 0.000 0.741 174 E HN 0.239 nan 8.360 nan 0.000 0.458 175 D N -0.644 119.726 120.400 -0.051 0.000 2.240 175 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 175 D C 1.651 177.898 176.300 -0.089 0.000 0.963 175 D CA 0.914 54.880 54.000 -0.056 0.000 0.863 175 D CB -0.069 40.715 40.800 -0.025 0.000 0.973 175 D HN 0.187 nan 8.370 nan 0.000 0.501 176 A N 1.391 124.162 122.820 -0.082 0.000 1.872 176 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 176 A C 2.325 179.807 177.584 -0.171 0.000 1.187 176 A CA 1.844 53.821 52.037 -0.100 0.000 0.614 176 A CB -0.789 18.171 19.000 -0.067 0.000 0.826 176 A HN 0.186 nan 8.150 nan 0.000 0.442 177 A N 0.506 123.229 122.820 -0.162 0.000 1.903 177 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 177 A C 0.258 177.648 177.584 -0.323 0.000 1.191 177 A CA 2.187 54.107 52.037 -0.194 0.000 0.638 177 A CB -1.871 17.049 19.000 -0.134 0.000 0.823 177 A HN 0.459 nan 8.150 nan 0.000 0.451 178 P HA -0.141 nan 4.420 nan 0.000 0.216 178 P C 1.674 178.289 177.300 -1.141 0.000 1.150 178 P CA 1.382 64.043 63.100 -0.731 0.000 0.837 178 P CB -0.172 31.119 31.700 -0.681 0.000 0.786 179 M N -1.446 117.699 119.600 -0.759 0.000 2.156 179 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 179 M C 1.962 177.924 176.300 -0.564 0.000 1.067 179 M CA 1.403 56.387 55.300 -0.527 0.000 1.131 179 M CB -0.782 31.772 32.600 -0.077 0.000 1.368 179 M HN -0.227 nan 8.290 nan 0.000 0.416 180 V N 0.425 120.072 119.914 -0.444 0.000 2.392 180 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 180 V C 2.116 177.915 176.094 -0.491 0.000 1.059 180 V CA 1.879 63.896 62.300 -0.471 0.000 1.051 180 V CB -0.734 30.888 31.823 -0.335 0.000 0.658 180 V HN 0.501 nan 8.190 nan 0.000 0.455 181 E N -0.832 119.128 120.200 -0.400 0.000 2.051 181 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 181 E C 2.171 178.649 176.600 -0.204 0.000 0.991 181 E CA 1.615 57.859 56.400 -0.261 0.000 0.799 181 E CB -0.097 29.418 29.700 -0.309 0.000 0.748 181 E HN 0.672 nan 8.360 nan 0.000 0.449 182 W N 0.382 121.474 121.300 -0.347 0.000 2.338 182 W HA -0.114 4.546 4.660 -0.000 0.000 0.304 182 W C 2.391 178.603 176.519 -0.511 0.000 1.212 182 W CA 0.971 58.089 57.345 -0.378 0.000 1.264 182 W CB -1.251 27.931 29.460 -0.462 0.000 1.142 182 W HN 0.187 nan 8.180 nan 0.000 0.512 183 A N 0.070 122.456 122.820 -0.723 0.000 1.865 183 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 183 A C 1.746 179.295 177.584 -0.059 0.000 1.191 183 A CA 2.158 53.769 52.037 -0.711 0.000 0.623 183 A CB -1.498 17.043 19.000 -0.764 0.000 0.826 183 A HN 0.453 nan 8.150 nan 0.000 0.444 184 H N -0.963 118.078 119.070 -0.047 0.000 2.387 184 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 184 H C 2.129 177.468 175.328 0.018 0.000 1.090 184 H CA 1.475 57.538 56.048 0.024 0.000 1.332 184 H CB 0.044 29.781 29.762 -0.041 0.000 1.386 184 H HN 0.536 nan 8.280 nan 0.000 0.516 185 K N 0.358 120.787 120.400 0.048 0.000 2.209 185 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 185 K C 0.484 176.931 176.600 -0.255 0.000 1.048 185 K CA 1.229 57.430 56.287 -0.144 0.000 0.940 185 K CB 0.235 32.582 32.500 -0.255 0.000 0.729 185 K HN 0.496 nan 8.250 nan 0.000 0.451 186 H N -1.422 117.791 119.070 0.239 0.000 2.486 186 H HA 0.200 4.756 4.556 -0.000 0.000 0.284 186 H C 0.530 176.110 175.328 0.420 0.000 1.103 186 H CA 0.496 56.737 56.048 0.322 0.000 1.089 186 H CB 1.145 31.131 29.762 0.374 0.000 1.603 186 H HN 0.460 nan 8.280 nan 0.000 0.557 187 G N 0.902 109.946 108.800 0.408 0.000 2.132 187 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 187 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 187 G C -0.262 174.837 174.900 0.331 0.000 0.989 187 G CA -0.396 44.878 45.100 0.289 0.000 0.676 187 G HN 0.162 nan 8.290 nan 0.000 0.522 188 F N 0.931 121.046 119.950 0.275 0.000 2.375 188 F HA 0.608 5.135 4.527 -0.000 0.000 0.333 188 F C 0.948 176.909 175.800 0.269 0.000 1.104 188 F CA -0.536 57.636 58.000 0.286 0.000 1.149 188 F CB 1.026 40.146 39.000 0.200 0.000 1.190 188 F HN -0.211 nan 8.300 nan 0.000 0.533 189 K N 2.019 122.664 120.400 0.409 0.000 2.130 189 K HA 0.610 4.930 4.320 -0.000 0.000 0.268 189 K C -1.013 175.685 176.600 0.163 0.000 0.983 189 K CA -0.585 55.851 56.287 0.249 0.000 0.893 189 K CB 2.047 34.659 32.500 0.187 0.000 1.066 189 K HN 0.322 nan 8.250 nan 0.000 0.450 190 V N 3.280 123.238 119.914 0.073 0.000 2.487 190 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 190 V C -0.261 175.807 176.094 -0.042 0.000 1.028 190 V CA -0.897 61.397 62.300 -0.009 0.000 0.860 190 V CB 1.764 33.496 31.823 -0.151 0.000 0.991 190 V HN 0.643 nan 8.190 nan 0.000 0.427 191 Q N 3.644 123.428 119.800 -0.026 0.000 2.215 191 Q HA 0.784 5.124 4.340 -0.000 0.000 0.256 191 Q C -0.658 175.313 176.000 -0.049 0.000 0.972 191 Q CA -0.581 55.197 55.803 -0.041 0.000 0.889 191 Q CB 2.712 31.424 28.738 -0.043 0.000 1.281 191 Q HN 0.728 nan 8.270 nan 0.000 0.456 192 M N 1.395 120.964 119.600 -0.053 0.000 2.224 192 M HA 0.240 4.720 4.480 -0.000 0.000 0.281 192 M C -1.595 174.690 176.300 -0.024 0.000 1.025 192 M CA -0.652 54.634 55.300 -0.022 0.000 0.954 192 M CB 1.402 33.981 32.600 -0.035 0.000 1.639 192 M HN 0.823 nan 8.290 nan 0.000 0.461 193 H N 3.116 122.154 119.070 -0.053 0.000 3.046 193 H HA 0.261 4.817 4.556 -0.000 0.000 0.303 193 H C -1.217 174.132 175.328 0.036 0.000 1.002 193 H CA 1.331 57.355 56.048 -0.040 0.000 1.460 193 H CB 0.632 30.458 29.762 0.108 0.000 1.493 193 H HN 0.632 nan 8.280 nan 0.000 0.559 194 T N 4.624 118.974 114.554 -0.340 0.000 2.930 194 T HA 0.587 4.937 4.350 -0.000 0.000 0.313 194 T C -0.047 174.639 174.700 -0.022 0.000 1.019 194 T CA -0.104 61.943 62.100 -0.089 0.000 1.004 194 T CB 1.073 69.926 68.868 -0.026 0.000 0.987 194 T HN 1.034 nan 8.240 nan 0.000 0.456 195 G N 1.742 110.540 108.800 -0.004 0.000 2.350 195 G HA2 0.439 4.399 3.960 -0.000 0.000 0.282 195 G HA3 0.439 4.399 3.960 -0.000 0.000 0.282 195 G C -0.165 174.797 174.900 0.103 0.000 1.314 195 G CA -0.437 44.675 45.100 0.020 0.000 0.915 195 G HN 0.809 nan 8.290 nan 0.000 0.499 196 G N -0.065 108.785 108.800 0.083 0.000 2.414 196 G HA2 0.589 4.549 3.960 -0.000 0.000 0.236 196 G HA3 0.589 4.549 3.960 -0.000 0.000 0.236 196 G C 0.612 175.634 174.900 0.204 0.000 1.293 196 G CA 1.495 46.658 45.100 0.107 0.000 0.869 196 G HN 1.687 nan 8.290 nan 0.000 0.556 197 T N -1.453 113.185 114.554 0.141 0.000 2.905 197 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 197 T C 0.993 175.715 174.700 0.036 0.000 1.031 197 T CA -0.472 61.687 62.100 0.097 0.000 1.002 197 T CB 1.820 70.730 68.868 0.070 0.000 1.200 197 T HN 0.175 nan 8.240 nan 0.000 0.560 198 S N -0.144 115.557 115.700 0.000 0.000 2.605 198 S HA 0.312 4.782 4.470 -0.000 0.000 0.217 198 S C 0.223 174.822 174.600 -0.001 0.000 0.958 198 S CA -0.372 57.826 58.200 -0.004 0.000 0.919 198 S CB -0.759 62.430 63.200 -0.018 0.000 0.780 198 S HN 0.534 nan 8.310 nan 0.000 0.507 199 I N 2.071 122.644 120.570 0.004 0.000 2.330 199 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 199 I C -1.941 174.182 176.117 0.010 0.000 1.001 199 I CA -2.303 59.000 61.300 0.005 0.000 1.193 199 I CB 1.541 39.544 38.000 0.005 0.000 1.345 199 I HN -0.136 nan 8.210 nan 0.000 0.461 200 P HA -0.132 nan 4.420 nan 0.000 0.218 200 P C 1.534 178.839 177.300 0.009 0.000 1.148 200 P CA 0.975 64.080 63.100 0.008 0.000 0.822 200 P CB 0.271 31.974 31.700 0.005 0.000 0.784 201 G N 0.008 108.814 108.800 0.009 0.000 2.637 201 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 201 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 201 G C 0.354 175.261 174.900 0.013 0.000 1.289 201 G CA 0.831 45.937 45.100 0.009 0.000 0.816 201 G HN 0.394 nan 8.290 nan 0.000 0.580 202 S N 0.580 116.289 115.700 0.016 0.000 2.835 202 S HA 0.426 4.896 4.470 -0.000 0.000 0.286 202 S C 1.133 175.752 174.600 0.031 0.000 1.194 202 S CA 0.271 58.484 58.200 0.023 0.000 1.031 202 S CB 1.260 64.474 63.200 0.024 0.000 1.216 202 S HN 0.548 nan 8.310 nan 0.000 0.502 203 S N 1.572 117.291 115.700 0.030 0.000 2.461 203 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 203 S C 0.847 175.479 174.600 0.054 0.000 1.005 203 S CA 0.475 58.696 58.200 0.036 0.000 0.942 203 S CB -0.166 63.049 63.200 0.025 0.000 0.776 203 S HN 0.718 nan 8.310 nan 0.000 0.514 204 T N 0.232 114.818 114.554 0.055 0.000 2.864 204 T HA 0.632 4.981 4.350 -0.000 0.000 0.289 204 T C -1.634 173.112 174.700 0.077 0.000 1.082 204 T CA -0.621 61.519 62.100 0.067 0.000 1.009 204 T CB 1.829 70.723 68.868 0.044 0.000 1.234 204 T HN 0.010 nan 8.240 nan 0.000 0.526 205 V N 2.964 122.928 119.914 0.083 0.000 2.448 205 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 205 V C 0.638 176.767 176.094 0.059 0.000 1.025 205 V CA -0.732 61.617 62.300 0.082 0.000 0.859 205 V CB 1.441 33.329 31.823 0.109 0.000 0.988 205 V HN 1.126 nan 8.190 nan 0.000 0.431 206 T N 1.767 116.352 114.554 0.051 0.000 2.927 206 T HA 0.635 4.984 4.350 -0.000 0.000 0.281 206 T C 1.304 176.033 174.700 0.049 0.000 0.998 206 T CA 0.073 62.199 62.100 0.042 0.000 1.019 206 T CB 1.880 70.768 68.868 0.033 0.000 1.061 206 T HN 0.736 nan 8.240 nan 0.000 0.518 207 A N 0.805 123.651 122.820 0.043 0.000 1.940 207 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 207 A C 2.020 179.635 177.584 0.051 0.000 1.176 207 A CA 1.726 53.791 52.037 0.048 0.000 0.631 207 A CB -1.090 17.929 19.000 0.031 0.000 0.814 207 A HN 0.914 nan 8.150 nan 0.000 0.446 208 D N 0.309 120.732 120.400 0.038 0.000 2.123 208 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 208 D C 1.399 177.726 176.300 0.045 0.000 0.992 208 D CA 1.395 55.417 54.000 0.036 0.000 0.833 208 D CB -0.360 40.455 40.800 0.024 0.000 0.954 208 D HN 0.435 nan 8.370 nan 0.000 0.455 209 D N 0.258 120.685 120.400 0.046 0.000 2.092 209 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 209 D C 2.357 178.694 176.300 0.061 0.000 0.994 209 D CA 0.645 54.672 54.000 0.045 0.000 0.828 209 D CB -0.384 40.444 40.800 0.047 0.000 0.963 209 D HN 0.096 nan 8.370 nan 0.000 0.450 210 V N 1.480 121.447 119.914 0.089 0.000 2.255 210 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 210 V C 2.633 178.867 176.094 0.234 0.000 1.051 210 V CA 1.235 63.621 62.300 0.144 0.000 1.018 210 V CB -0.463 31.468 31.823 0.181 0.000 0.641 210 V HN 0.150 nan 8.190 nan 0.000 0.445 211 I N -0.386 120.302 120.570 0.197 0.000 2.208 211 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 211 I C 2.510 178.721 176.117 0.157 0.000 1.097 211 I CA 1.826 63.241 61.300 0.192 0.000 1.363 211 I CB -0.364 37.679 38.000 0.073 0.000 1.051 211 I HN 0.272 nan 8.210 nan 0.000 0.413 212 K N -0.266 120.186 120.400 0.088 0.000 2.167 212 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 212 K C 2.030 178.644 176.600 0.023 0.000 1.052 212 K CA 1.501 57.815 56.287 0.045 0.000 0.956 212 K CB -0.127 32.385 32.500 0.019 0.000 0.735 212 K HN 0.272 nan 8.250 nan 0.000 0.451 213 T N 0.688 115.253 114.554 0.019 0.000 2.896 213 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 213 T C -0.001 174.658 174.700 -0.069 0.000 1.050 213 T CA 0.500 62.577 62.100 -0.038 0.000 1.140 213 T CB -0.066 68.776 68.868 -0.043 0.000 0.877 213 T HN 0.156 nan 8.240 nan 0.000 0.457 214 K N 0.681 121.039 120.400 -0.070 0.000 3.372 214 K HA -0.114 4.206 4.320 -0.000 0.000 0.272 214 K C -2.854 173.461 176.600 -0.475 0.000 1.037 214 K CA 0.010 56.145 56.287 -0.254 0.000 0.777 214 K CB -1.360 31.139 32.500 -0.002 0.000 1.347 214 K HN 0.382 nan 8.250 nan 0.000 0.460 215 P HA 0.021 nan 4.420 nan 0.000 0.274 215 P C -0.037 176.886 177.300 -0.628 0.000 1.246 215 P CA -0.111 62.725 63.100 -0.440 0.000 0.795 215 P CB 0.668 32.184 31.700 -0.305 0.000 1.006 216 D N -0.625 119.626 120.400 -0.248 0.000 2.194 216 D HA 0.022 4.661 4.640 -0.000 0.000 0.204 216 D C 0.248 176.455 176.300 -0.156 0.000 0.964 216 D CA 1.292 55.173 54.000 -0.199 0.000 0.846 216 D CB 0.350 41.076 40.800 -0.123 0.000 0.962 216 D HN 0.092 nan 8.370 nan 0.000 0.490 217 V N 1.800 121.630 119.914 -0.141 0.000 2.531 217 V HA 0.160 4.279 4.120 -0.000 0.000 0.301 217 V C 0.063 176.139 176.094 -0.029 0.000 1.034 217 V CA -0.736 61.531 62.300 -0.054 0.000 0.865 217 V CB 2.576 34.379 31.823 -0.034 0.000 0.995 217 V HN -0.235 nan 8.190 nan 0.000 0.424 218 V N 4.430 124.368 119.914 0.041 0.000 2.338 218 V HA 0.177 4.297 4.120 -0.000 0.000 0.255 218 V C 0.735 176.831 176.094 0.004 0.000 1.082 218 V CA 0.058 62.383 62.300 0.041 0.000 0.951 218 V CB 0.657 32.546 31.823 0.111 0.000 1.102 218 V HN 0.946 nan 8.190 nan 0.000 0.489 219 S N 4.188 119.839 115.700 -0.081 0.000 2.564 219 S HA 0.218 4.688 4.470 -0.000 0.000 0.278 219 S C 0.540 174.957 174.600 -0.305 0.000 1.333 219 S CA -0.346 57.773 58.200 -0.136 0.000 1.048 219 S CB -0.003 63.070 63.200 -0.213 0.000 0.900 219 S HN 1.254 nan 8.310 nan 0.000 0.505 220 H N -0.661 118.507 119.070 0.163 0.000 2.262 220 H HA -0.179 4.376 4.556 -0.000 0.000 0.319 220 H C 0.288 175.631 175.328 0.025 0.000 0.947 220 H CA 0.618 56.701 56.048 0.059 0.000 1.060 220 H CB -2.061 27.689 29.762 -0.021 0.000 1.605 220 H HN 0.611 nan 8.280 nan 0.000 0.346 221 I N 0.440 121.102 120.570 0.154 0.000 2.454 221 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 221 I C 1.703 177.895 176.117 0.124 0.000 1.156 221 I CA 1.627 63.002 61.300 0.125 0.000 1.433 221 I CB -0.118 37.946 38.000 0.107 0.000 1.082 221 I HN 0.757 nan 8.210 nan 0.000 0.432 222 N N 1.100 119.877 118.700 0.128 0.000 2.370 222 N HA 0.107 4.847 4.740 -0.000 0.000 0.198 222 N C 0.544 176.081 175.510 0.045 0.000 1.156 222 N CA 0.894 53.998 53.050 0.090 0.000 0.839 222 N CB -0.067 38.475 38.487 0.091 0.000 0.989 222 N HN 0.353 nan 8.380 nan 0.000 0.468 223 G N -1.423 107.407 108.800 0.050 0.000 2.692 223 G HA2 0.157 4.116 3.960 -0.000 0.000 0.686 223 G HA3 0.157 4.116 3.960 -0.000 0.000 0.686 223 G C -0.245 174.452 174.900 -0.339 0.000 1.243 223 G CA -0.540 44.501 45.100 -0.098 0.000 0.782 223 G HN 0.592 nan 8.290 nan 0.000 0.625 224 G N 0.669 109.050 108.800 -0.698 0.000 4.876 224 G HA2 0.693 4.652 3.960 -0.000 0.000 0.304 224 G HA3 0.693 4.652 3.960 -0.000 0.000 0.304 224 G C -0.910 173.831 174.900 -0.267 0.000 1.396 224 G CA -0.023 44.648 45.100 -0.715 0.000 0.978 224 G HN 0.713 nan 8.290 nan 0.000 0.565 225 P HA 0.133 nan 4.420 nan 0.000 0.261 225 P C 0.369 177.607 177.300 -0.104 0.000 1.268 225 P CA 0.205 63.226 63.100 -0.131 0.000 0.833 225 P CB 0.668 32.324 31.700 -0.073 0.000 1.231 226 T N 1.393 115.892 114.554 -0.092 0.000 2.749 226 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 226 T C 0.401 175.074 174.700 -0.046 0.000 0.936 226 T CA -0.216 61.855 62.100 -0.048 0.000 1.060 226 T CB 1.038 69.897 68.868 -0.016 0.000 0.904 226 T HN 0.085 nan 8.240 nan 0.000 0.500 227 A N 4.033 126.837 122.820 -0.028 0.000 2.322 227 A HA 0.695 5.014 4.320 -0.000 0.000 0.269 227 A C 0.682 178.265 177.584 -0.002 0.000 1.094 227 A CA -0.947 51.084 52.037 -0.011 0.000 0.807 227 A CB 0.014 19.009 19.000 -0.008 0.000 1.047 227 A HN 0.977 nan 8.150 nan 0.000 0.487 228 I N 0.043 120.619 120.570 0.011 0.000 3.138 228 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 228 I C 0.742 176.849 176.117 -0.018 0.000 1.148 228 I CA -0.289 61.017 61.300 0.009 0.000 1.315 228 I CB 0.478 38.494 38.000 0.026 0.000 1.426 228 I HN 0.658 nan 8.210 nan 0.000 0.615 229 S N 2.267 117.952 115.700 -0.026 0.000 2.593 229 S HA 0.167 4.637 4.470 -0.000 0.000 0.269 229 S C 1.233 175.773 174.600 -0.100 0.000 1.334 229 S CA -0.365 57.796 58.200 -0.064 0.000 1.015 229 S CB 1.531 64.702 63.200 -0.048 0.000 0.912 229 S HN 0.818 nan 8.310 nan 0.000 0.541 230 V N -0.502 119.287 119.914 -0.209 0.000 2.469 230 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 230 V C 2.252 178.280 176.094 -0.111 0.000 1.064 230 V CA 1.807 63.893 62.300 -0.356 0.000 1.066 230 V CB -1.684 29.675 31.823 -0.774 0.000 0.667 230 V HN 0.801 nan 8.190 nan 0.000 0.461 231 Q N 0.590 120.350 119.800 -0.066 0.000 2.050 231 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 231 Q C 2.348 178.357 176.000 0.015 0.000 0.980 231 Q CA 2.087 57.885 55.803 -0.008 0.000 0.840 231 Q CB -0.432 28.298 28.738 -0.013 0.000 0.898 231 Q HN 0.694 nan 8.270 nan 0.000 0.424 232 E N -0.255 119.950 120.200 0.009 0.000 2.107 232 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 232 E C 2.168 178.795 176.600 0.046 0.000 0.982 232 E CA 0.720 57.135 56.400 0.025 0.000 0.809 232 E CB -0.348 29.366 29.700 0.023 0.000 0.756 232 E HN 0.173 nan 8.360 nan 0.000 0.459 233 V N 2.414 122.364 119.914 0.060 0.000 2.252 233 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 233 V C 1.848 178.014 176.094 0.120 0.000 1.056 233 V CA 2.239 64.607 62.300 0.113 0.000 1.022 233 V CB -0.570 31.369 31.823 0.194 0.000 0.641 233 V HN 0.129 nan 8.190 nan 0.000 0.445 234 D N -0.390 120.094 120.400 0.139 0.000 2.116 234 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 234 D C 2.425 178.751 176.300 0.044 0.000 0.998 234 D CA 1.393 55.456 54.000 0.106 0.000 0.836 234 D CB -0.294 40.571 40.800 0.109 0.000 0.951 234 D HN 0.387 nan 8.370 nan 0.000 0.449 235 R N -0.060 120.459 120.500 0.032 0.000 2.075 235 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 235 R C 2.577 178.868 176.300 -0.015 0.000 1.126 235 R CA 0.589 56.693 56.100 0.005 0.000 0.963 235 R CB -0.291 30.014 30.300 0.009 0.000 0.858 235 R HN 0.257 nan 8.270 nan 0.000 0.435 236 I N 0.631 121.204 120.570 0.005 0.000 2.226 236 I HA -0.315 3.854 4.170 -0.000 0.000 0.245 236 I C 2.686 178.774 176.117 -0.049 0.000 1.100 236 I CA 1.313 62.607 61.300 -0.010 0.000 1.374 236 I CB -0.151 37.877 38.000 0.045 0.000 1.057 236 I HN 0.211 nan 8.210 nan 0.000 0.413 237 M N 0.324 119.914 119.600 -0.016 0.000 2.132 237 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 237 M C 1.409 177.672 176.300 -0.062 0.000 1.065 237 M CA 1.944 57.225 55.300 -0.032 0.000 1.122 237 M CB -0.063 32.532 32.600 -0.007 0.000 1.365 237 M HN 0.143 nan 8.290 nan 0.000 0.411 238 D N -0.330 120.039 120.400 -0.053 0.000 2.240 238 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 238 D C 1.301 177.549 176.300 -0.086 0.000 0.963 238 D CA 1.046 55.011 54.000 -0.058 0.000 0.863 238 D CB -0.032 40.748 40.800 -0.034 0.000 0.973 238 D HN 0.510 nan 8.370 nan 0.000 0.501 239 E N -0.149 119.987 120.200 -0.106 0.000 2.476 239 E HA 0.070 4.420 4.350 -0.000 0.000 0.199 239 E C 0.472 176.931 176.600 -0.234 0.000 1.021 239 E CA 0.169 56.492 56.400 -0.128 0.000 0.907 239 E CB 0.826 30.473 29.700 -0.088 0.000 0.974 239 E HN 0.181 nan 8.360 nan 0.000 0.489 240 T N -1.226 113.127 114.554 -0.334 0.000 2.901 240 T HA 0.206 4.556 4.350 -0.000 0.000 0.293 240 T C -0.333 174.079 174.700 -0.480 0.000 1.084 240 T CA -0.880 60.824 62.100 -0.660 0.000 1.008 240 T CB 1.860 69.955 68.868 -1.288 0.000 1.170 240 T HN -0.095 nan 8.240 nan 0.000 0.509 241 D N 0.069 120.165 120.400 -0.506 0.000 2.462 241 D HA 0.181 4.820 4.640 -0.000 0.000 0.221 241 D C -0.280 175.997 176.300 -0.038 0.000 1.173 241 D CA -0.512 53.367 54.000 -0.201 0.000 0.831 241 D CB -0.474 40.265 40.800 -0.102 0.000 1.001 241 D HN 0.357 nan 8.370 nan 0.000 0.499 242 F N 2.108 122.040 119.950 -0.030 0.000 2.496 242 F HA 0.457 4.984 4.527 -0.000 0.000 0.344 242 F C 1.493 177.273 175.800 -0.032 0.000 1.155 242 F CA -1.914 56.066 58.000 -0.034 0.000 1.302 242 F CB -0.088 38.899 39.000 -0.022 0.000 1.159 242 F HN -0.037 nan 8.300 nan 0.000 0.595 243 A N 3.709 126.625 122.820 0.160 0.000 2.498 243 A HA 0.383 4.703 4.320 -0.000 0.000 0.239 243 A C -0.085 177.550 177.584 0.086 0.000 1.068 243 A CA -0.211 51.869 52.037 0.072 0.000 0.766 243 A CB -0.191 18.820 19.000 0.020 0.000 1.003 243 A HN 0.747 nan 8.150 nan 0.000 0.497 244 M N 2.476 122.111 119.600 0.058 0.000 2.023 244 M HA 0.218 4.698 4.480 -0.000 0.000 0.325 244 M C -0.052 176.291 176.300 0.071 0.000 0.963 244 M CA 0.136 55.476 55.300 0.067 0.000 0.928 244 M CB 1.173 33.805 32.600 0.054 0.000 1.429 244 M HN 0.851 nan 8.290 nan 0.000 0.404 245 E N 4.463 124.722 120.200 0.099 0.000 2.152 245 E HA 0.331 4.680 4.350 -0.000 0.000 0.285 245 E C -1.116 175.593 176.600 0.181 0.000 1.043 245 E CA -0.300 56.185 56.400 0.141 0.000 0.839 245 E CB 0.872 30.672 29.700 0.166 0.000 1.069 245 E HN 0.651 nan 8.360 nan 0.000 0.399 246 I N 5.772 126.485 120.570 0.238 0.000 2.342 246 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 246 I C 0.148 176.432 176.117 0.277 0.000 1.010 246 I CA -0.760 60.708 61.300 0.280 0.000 1.308 246 I CB 1.215 39.447 38.000 0.386 0.000 1.400 246 I HN 0.344 nan 8.210 nan 0.000 0.488 247 V N 3.374 123.382 119.914 0.156 0.000 2.630 247 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 247 V C 0.622 176.717 176.094 0.002 0.000 1.046 247 V CA -0.671 61.671 62.300 0.071 0.000 0.934 247 V CB 1.793 33.616 31.823 -0.000 0.000 1.003 247 V HN 0.801 nan 8.190 nan 0.000 0.451 248 Q N 2.553 122.329 119.800 -0.039 0.000 2.084 248 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 248 Q C 1.204 177.175 176.000 -0.049 0.000 0.978 248 Q CA 2.340 58.104 55.803 -0.065 0.000 0.844 248 Q CB -0.586 28.110 28.738 -0.070 0.000 0.898 248 Q HN 0.920 nan 8.270 nan 0.000 0.426 249 C N 1.594 120.864 119.300 -0.051 0.000 2.882 249 C HA 0.746 5.206 4.460 -0.000 0.000 0.492 249 C C 0.658 175.609 174.990 -0.064 0.000 1.279 249 C CA -0.291 58.695 59.018 -0.053 0.000 1.551 249 C CB -1.412 26.298 27.740 -0.051 0.000 2.037 249 C HN 0.530 nan 8.230 nan 0.000 0.625 250 G N 0.312 109.084 108.800 -0.047 0.000 2.921 250 G HA2 0.327 4.287 3.960 -0.000 0.000 0.291 250 G HA3 0.327 4.287 3.960 -0.000 0.000 0.291 250 G C -1.161 173.725 174.900 -0.023 0.000 1.370 250 G CA -0.355 44.718 45.100 -0.045 0.000 0.847 250 G HN 0.245 nan 8.290 nan 0.000 0.532 251 N N 1.179 119.871 118.700 -0.013 0.000 2.420 251 N HA 0.211 4.951 4.740 -0.000 0.000 0.262 251 N C -1.274 174.246 175.510 0.016 0.000 1.144 251 N CA -1.733 51.315 53.050 -0.003 0.000 0.952 251 N CB 1.965 40.450 38.487 -0.004 0.000 1.081 251 N HN 0.048 nan 8.380 nan 0.000 0.480 252 P HA -0.083 nan 4.420 nan 0.000 0.222 252 P C 1.077 178.401 177.300 0.040 0.000 1.153 252 P CA 0.937 64.051 63.100 0.022 0.000 0.798 252 P CB 0.532 32.238 31.700 0.009 0.000 0.796 253 K N -0.071 120.350 120.400 0.035 0.000 2.057 253 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 253 K C 1.972 178.622 176.600 0.083 0.000 1.049 253 K CA 1.174 57.490 56.287 0.048 0.000 0.931 253 K CB -0.268 32.246 32.500 0.023 0.000 0.714 253 K HN -0.071 nan 8.250 nan 0.000 0.440 254 I N 1.336 121.946 120.570 0.067 0.000 2.353 254 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 254 I C 2.491 178.700 176.117 0.153 0.000 1.119 254 I CA 1.104 62.466 61.300 0.103 0.000 1.417 254 I CB -1.530 36.501 38.000 0.051 0.000 1.078 254 I HN 0.182 nan 8.210 nan 0.000 0.421 255 A N 0.907 123.795 122.820 0.113 0.000 1.883 255 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 255 A C 2.157 179.816 177.584 0.125 0.000 1.186 255 A CA 2.389 54.499 52.037 0.121 0.000 0.624 255 A CB -0.935 18.122 19.000 0.094 0.000 0.822 255 A HN 0.432 nan 8.150 nan 0.000 0.444 256 D N -2.169 118.298 120.400 0.112 0.000 2.117 256 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 256 D C 1.753 178.119 176.300 0.110 0.000 0.987 256 D CA 1.624 55.683 54.000 0.099 0.000 0.829 256 D CB -0.296 40.556 40.800 0.086 0.000 0.961 256 D HN 0.522 nan 8.370 nan 0.000 0.460 257 Y N 0.360 120.678 120.300 0.030 0.000 2.145 257 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 257 Y C 2.199 178.116 175.900 0.028 0.000 1.145 257 Y CA 1.579 59.694 58.100 0.025 0.000 1.148 257 Y CB -0.477 37.996 38.460 0.021 0.000 0.981 257 Y HN -0.084 nan 8.280 nan 0.000 0.507 258 V N 0.426 120.426 119.914 0.144 0.000 2.287 258 V HA -0.366 3.754 4.120 -0.000 0.000 0.248 258 V C 2.656 178.739 176.094 -0.019 0.000 1.053 258 V CA 1.941 64.276 62.300 0.059 0.000 1.027 258 V CB -1.629 30.269 31.823 0.125 0.000 0.646 258 V HN 0.581 nan 8.190 nan 0.000 0.447 259 A N -0.181 122.651 122.820 0.020 0.000 1.877 259 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 259 A C 2.377 179.938 177.584 -0.038 0.000 1.186 259 A CA 1.946 53.990 52.037 0.013 0.000 0.620 259 A CB -0.517 18.520 19.000 0.062 0.000 0.822 259 A HN 0.500 nan 8.150 nan 0.000 0.443 260 R N -1.188 119.273 120.500 -0.064 0.000 2.073 260 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 260 R C 2.567 178.777 176.300 -0.150 0.000 1.134 260 R CA 1.601 57.645 56.100 -0.093 0.000 0.952 260 R CB -0.287 29.961 30.300 -0.087 0.000 0.850 260 R HN 0.530 nan 8.270 nan 0.000 0.433 261 R N 0.389 120.731 120.500 -0.263 0.000 2.092 261 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 261 R C 2.150 178.360 176.300 -0.150 0.000 1.119 261 R CA 1.327 57.263 56.100 -0.273 0.000 0.970 261 R CB -0.159 29.860 30.300 -0.469 0.000 0.864 261 R HN 0.221 nan 8.270 nan 0.000 0.440 262 A N 0.580 123.331 122.820 -0.115 0.000 1.933 262 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 262 A C 2.282 179.830 177.584 -0.060 0.000 1.175 262 A CA 1.624 53.618 52.037 -0.071 0.000 0.628 262 A CB -0.622 18.348 19.000 -0.050 0.000 0.814 262 A HN 0.507 nan 8.150 nan 0.000 0.444 263 A N -0.165 122.620 122.820 -0.059 0.000 1.898 263 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 263 A C 1.910 179.466 177.584 -0.046 0.000 1.181 263 A CA 1.598 53.608 52.037 -0.045 0.000 0.620 263 A CB -0.512 18.467 19.000 -0.036 0.000 0.819 263 A HN 0.624 nan 8.150 nan 0.000 0.442 264 E N -0.303 119.860 120.200 -0.060 0.000 2.077 264 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 264 E C 1.208 177.778 176.600 -0.049 0.000 0.989 264 E CA 1.115 57.482 56.400 -0.056 0.000 0.800 264 E CB -0.022 29.635 29.700 -0.072 0.000 0.746 264 E HN 0.312 nan 8.360 nan 0.000 0.452 265 K N -0.570 119.797 120.400 -0.055 0.000 2.374 265 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 265 K C 0.824 177.399 176.600 -0.042 0.000 1.023 265 K CA 0.615 56.873 56.287 -0.048 0.000 1.103 265 K CB 0.990 33.459 32.500 -0.053 0.000 0.848 265 K HN 0.252 nan 8.250 nan 0.000 0.528 266 G N 2.286 111.062 108.800 -0.040 0.000 2.198 266 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 266 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 266 G C 0.414 175.292 174.900 -0.037 0.000 1.025 266 G CA 0.187 45.267 45.100 -0.035 0.000 0.769 266 G HN 0.258 nan 8.290 nan 0.000 0.507 267 Q N -0.755 119.020 119.800 -0.041 0.000 2.220 267 Q HA 0.350 4.690 4.340 -0.000 0.000 0.205 267 Q C 2.539 178.513 176.000 -0.042 0.000 0.865 267 Q CA -0.154 55.624 55.803 -0.041 0.000 0.960 267 Q CB 0.172 28.884 28.738 -0.043 0.000 1.097 267 Q HN 0.669 nan 8.270 nan 0.000 0.493 268 L N -0.566 120.631 121.223 -0.043 0.000 2.191 268 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 268 L C 2.075 178.909 176.870 -0.060 0.000 1.103 268 L CA 1.248 56.057 54.840 -0.051 0.000 0.769 268 L CB -0.553 41.480 42.059 -0.044 0.000 0.908 268 L HN 0.276 nan 8.230 nan 0.000 0.438 269 G N -0.258 108.515 108.800 -0.046 0.000 2.479 269 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 269 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 269 G C 1.747 176.621 174.900 -0.044 0.000 1.115 269 G CA 0.269 45.344 45.100 -0.043 0.000 0.757 269 G HN 0.313 nan 8.290 nan 0.000 0.560 270 R N -0.508 119.967 120.500 -0.041 0.000 2.297 270 R HA 0.135 4.475 4.340 -0.000 0.000 0.197 270 R C 0.056 176.333 176.300 -0.038 0.000 0.943 270 R CA -0.148 55.936 56.100 -0.028 0.000 1.038 270 R CB 0.334 30.625 30.300 -0.016 0.000 0.957 270 R HN 0.214 nan 8.270 nan 0.000 0.484 271 V N 4.011 123.879 119.914 -0.077 0.000 2.455 271 V HA 0.205 4.324 4.120 -0.000 0.000 0.273 271 V C 0.345 176.310 176.094 -0.216 0.000 1.045 271 V CA -0.211 62.015 62.300 -0.124 0.000 0.976 271 V CB 0.789 32.520 31.823 -0.154 0.000 0.993 271 V HN 0.148 nan 8.190 nan 0.000 0.475 272 I N 1.107 121.583 120.570 -0.156 0.000 2.785 272 I HA 0.706 4.875 4.170 -0.000 0.000 0.302 272 I C -1.386 174.713 176.117 -0.030 0.000 1.069 272 I CA -0.738 60.483 61.300 -0.132 0.000 1.045 272 I CB 2.357 40.378 38.000 0.034 0.000 1.236 272 I HN 0.241 nan 8.210 nan 0.000 0.429 273 F N 2.397 122.399 119.950 0.088 0.000 2.436 273 F HA 0.862 5.388 4.527 -0.000 0.000 0.340 273 F C 0.706 176.560 175.800 0.089 0.000 1.113 273 F CA -1.010 57.037 58.000 0.079 0.000 1.022 273 F CB 1.829 40.865 39.000 0.061 0.000 1.128 273 F HN 0.740 nan 8.300 nan 0.000 0.466 274 G N 2.126 111.111 108.800 0.308 0.000 2.733 274 G HA2 0.288 4.248 3.960 -0.000 0.000 0.288 274 G HA3 0.288 4.248 3.960 -0.000 0.000 0.288 274 G C -0.108 174.856 174.900 0.107 0.000 1.373 274 G CA -0.669 44.554 45.100 0.205 0.000 0.895 274 G HN 0.575 nan 8.290 nan 0.000 0.479 275 N N -0.927 117.816 118.700 0.072 0.000 2.402 275 N HA 0.066 4.806 4.740 -0.000 0.000 0.174 275 N C 0.085 175.560 175.510 -0.058 0.000 1.027 275 N CA 0.394 53.451 53.050 0.011 0.000 0.891 275 N CB 0.303 38.810 38.487 0.034 0.000 1.016 275 N HN 0.568 nan 8.380 nan 0.000 0.439 276 D N -0.062 120.245 120.400 -0.155 0.000 2.735 276 D HA -0.189 4.450 4.640 -0.000 0.000 0.235 276 D C -1.226 175.090 176.300 0.027 0.000 1.175 276 D CA 0.775 54.606 54.000 -0.282 0.000 0.683 276 D CB -0.956 39.562 40.800 -0.471 0.000 1.008 276 D HN 0.369 nan 8.370 nan 0.000 0.416 277 A N 0.709 123.585 122.820 0.092 0.000 2.587 277 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 277 A C -2.833 174.804 177.584 0.087 0.000 1.087 277 A CA -1.370 50.719 52.037 0.087 0.000 0.692 277 A CB 1.556 20.564 19.000 0.013 0.000 1.291 277 A HN 0.065 nan 8.150 nan 0.000 0.407 278 P HA 0.287 nan 4.420 nan 0.000 0.266 278 P C -0.058 177.265 177.300 0.039 0.000 1.195 278 P CA 0.524 63.553 63.100 -0.118 0.000 0.768 278 P CB 0.811 32.314 31.700 -0.329 0.000 0.838 279 S N 0.248 115.916 115.700 -0.053 0.000 2.672 279 S HA 0.546 5.015 4.470 -0.000 0.000 0.271 279 S C 1.304 175.851 174.600 -0.088 0.000 1.171 279 S CA -0.223 57.970 58.200 -0.011 0.000 0.817 279 S CB 0.785 64.025 63.200 0.067 0.000 1.150 279 S HN 0.406 nan 8.310 nan 0.000 0.478 280 G N 0.623 109.389 108.800 -0.057 0.000 2.450 280 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 280 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 280 G C 1.060 175.925 174.900 -0.057 0.000 1.130 280 G CA 1.656 46.718 45.100 -0.063 0.000 0.760 280 G HN 0.766 nan 8.290 nan 0.000 0.557 281 T N -0.069 114.458 114.554 -0.045 0.000 2.746 281 T HA 0.334 4.684 4.350 -0.000 0.000 0.267 281 T C 1.327 175.998 174.700 -0.049 0.000 1.039 281 T CA 1.747 63.821 62.100 -0.042 0.000 1.142 281 T CB -0.222 68.624 68.868 -0.037 0.000 0.866 281 T HN 0.876 nan 8.240 nan 0.000 0.444 282 G N -0.081 108.683 108.800 -0.060 0.000 2.403 282 G HA2 0.357 4.317 3.960 -0.000 0.000 0.223 282 G HA3 0.357 4.317 3.960 -0.000 0.000 0.223 282 G C -2.406 172.447 174.900 -0.079 0.000 1.287 282 G CA -0.697 44.361 45.100 -0.070 0.000 0.982 282 G HN 0.296 nan 8.290 nan 0.000 0.471 283 L N 0.513 121.698 121.223 -0.064 0.000 2.516 283 L HA 0.786 5.126 4.340 -0.000 0.000 0.267 283 L C -1.067 175.799 176.870 -0.008 0.000 0.957 283 L CA -0.663 54.145 54.840 -0.054 0.000 0.860 283 L CB 1.485 43.482 42.059 -0.103 0.000 1.265 283 L HN 0.573 nan 8.230 nan 0.000 0.403 284 I N 7.555 128.134 120.570 0.015 0.000 2.623 284 I HA 0.319 4.489 4.170 -0.000 0.000 0.275 284 I C -1.466 174.676 176.117 0.042 0.000 1.108 284 I CA -1.239 60.071 61.300 0.018 0.000 1.120 284 I CB 1.602 39.600 38.000 -0.003 0.000 1.249 284 I HN 0.434 nan 8.210 nan 0.000 0.500 285 P HA -0.134 nan 4.420 nan 0.000 0.219 285 P C 1.156 178.487 177.300 0.053 0.000 1.146 285 P CA 1.285 64.430 63.100 0.075 0.000 0.808 285 P CB 0.430 32.178 31.700 0.080 0.000 0.779 286 L N -1.113 120.130 121.223 0.033 0.000 2.653 286 L HA 0.210 4.549 4.340 -0.000 0.000 0.232 286 L C 2.403 179.269 176.870 -0.005 0.000 1.169 286 L CA 0.164 55.014 54.840 0.018 0.000 0.951 286 L CB -0.858 41.209 42.059 0.013 0.000 1.181 286 L HN -0.004 nan 8.230 nan 0.000 0.460 287 G N 0.932 109.730 108.800 -0.004 0.000 2.440 287 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 287 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 287 G C 1.465 176.320 174.900 -0.075 0.000 1.154 287 G CA 0.473 45.553 45.100 -0.034 0.000 0.767 287 G HN 0.191 nan 8.290 nan 0.000 0.552 288 I N 0.798 121.343 120.570 -0.042 0.000 2.252 288 I HA -0.036 4.133 4.170 -0.000 0.000 0.245 288 I C 2.854 178.916 176.117 -0.093 0.000 1.102 288 I CA 0.676 61.940 61.300 -0.060 0.000 1.385 288 I CB -1.238 36.788 38.000 0.043 0.000 1.064 288 I HN 0.155 nan 8.210 nan 0.000 0.414 289 L N 0.244 121.444 121.223 -0.039 0.000 2.042 289 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 289 L C 2.836 179.661 176.870 -0.074 0.000 1.076 289 L CA 1.404 56.225 54.840 -0.032 0.000 0.749 289 L CB -0.568 41.489 42.059 -0.004 0.000 0.893 289 L HN 0.176 nan 8.230 nan 0.000 0.432 290 R N -0.297 120.149 120.500 -0.090 0.000 2.081 290 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 290 R C 2.172 178.363 176.300 -0.180 0.000 1.131 290 R CA 1.464 57.502 56.100 -0.103 0.000 0.960 290 R CB -0.359 29.893 30.300 -0.080 0.000 0.856 290 R HN 0.376 nan 8.270 nan 0.000 0.436 291 N N 0.601 119.106 118.700 -0.325 0.000 2.069 291 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 291 N C 1.739 176.904 175.510 -0.575 0.000 1.031 291 N CA 1.666 54.336 53.050 -0.634 0.000 0.852 291 N CB -0.181 37.544 38.487 -1.270 0.000 1.018 291 N HN 0.202 nan 8.380 nan 0.000 0.423 292 M N -0.303 119.070 119.600 -0.379 0.000 2.086 292 M HA -0.148 4.331 4.480 -0.000 0.000 0.261 292 M C 2.318 178.621 176.300 0.005 0.000 1.067 292 M CA 1.189 56.479 55.300 -0.017 0.000 1.116 292 M CB -0.352 32.295 32.600 0.078 0.000 1.348 292 M HN 0.169 nan 8.290 nan 0.000 0.407 293 C N -0.196 119.083 119.300 -0.035 0.000 2.440 293 C HA -0.148 4.312 4.460 -0.000 0.000 0.278 293 C C 2.826 177.810 174.990 -0.011 0.000 1.295 293 C CA 1.088 60.099 59.018 -0.012 0.000 1.738 293 C CB -1.075 26.654 27.740 -0.018 0.000 1.987 293 C HN 0.603 nan 8.230 nan 0.000 0.492 294 Q N 0.525 120.302 119.800 -0.039 0.000 2.079 294 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 294 Q C 2.070 178.078 176.000 0.014 0.000 0.974 294 Q CA 1.595 57.385 55.803 -0.022 0.000 0.840 294 Q CB -0.048 28.660 28.738 -0.049 0.000 0.898 294 Q HN 0.464 nan 8.270 nan 0.000 0.430 295 I N 0.970 121.563 120.570 0.038 0.000 2.252 295 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 295 I C 2.398 178.566 176.117 0.086 0.000 1.102 295 I CA 1.353 62.717 61.300 0.106 0.000 1.385 295 I CB -1.676 36.476 38.000 0.254 0.000 1.064 295 I HN 0.343 nan 8.210 nan 0.000 0.414 296 A N 0.850 123.717 122.820 0.079 0.000 1.898 296 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 296 A C 2.498 180.105 177.584 0.039 0.000 1.181 296 A CA 2.164 54.237 52.037 0.060 0.000 0.620 296 A CB -0.705 18.330 19.000 0.058 0.000 0.819 296 A HN 0.534 nan 8.150 nan 0.000 0.442 297 S N -2.001 113.717 115.700 0.030 0.000 2.470 297 S HA 0.077 4.547 4.470 -0.000 0.000 0.225 297 S C 1.616 176.228 174.600 0.020 0.000 1.006 297 S CA 1.125 59.338 58.200 0.021 0.000 0.934 297 S CB -0.059 63.150 63.200 0.014 0.000 0.778 297 S HN 0.328 nan 8.310 nan 0.000 0.517 298 M N 0.717 120.332 119.600 0.024 0.000 2.449 298 M HA 0.366 4.846 4.480 -0.000 0.000 0.262 298 M C 0.991 177.309 176.300 0.029 0.000 1.152 298 M CA 0.461 55.775 55.300 0.024 0.000 1.104 298 M CB -0.358 32.256 32.600 0.023 0.000 1.416 298 M HN 0.257 nan 8.290 nan 0.000 0.519 299 S N 0.173 115.894 115.700 0.036 0.000 2.554 299 S HA 0.074 4.544 4.470 -0.000 0.000 0.226 299 S C 0.223 174.838 174.600 0.025 0.000 0.980 299 S CA -0.118 58.102 58.200 0.034 0.000 0.939 299 S CB 0.204 63.432 63.200 0.048 0.000 0.832 299 S HN 0.474 nan 8.310 nan 0.000 0.486 300 D N 1.246 121.660 120.400 0.025 0.000 2.870 300 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 300 D C -0.650 175.661 176.300 0.019 0.000 1.147 300 D CA 0.395 54.406 54.000 0.018 0.000 0.757 300 D CB -1.287 39.520 40.800 0.011 0.000 1.091 300 D HN 0.223 nan 8.370 nan 0.000 0.429 301 I N 1.073 121.661 120.570 0.030 0.000 2.396 301 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 301 I C 0.772 176.909 176.117 0.033 0.000 0.999 301 I CA -0.490 60.829 61.300 0.031 0.000 1.310 301 I CB 0.897 38.926 38.000 0.049 0.000 1.404 301 I HN -0.019 nan 8.210 nan 0.000 0.496 302 D N 8.943 129.358 120.400 0.025 0.000 2.493 302 D HA 0.014 4.654 4.640 -0.000 0.000 0.240 302 D C -1.238 175.083 176.300 0.036 0.000 1.142 302 D CA -1.097 52.918 54.000 0.025 0.000 0.872 302 D CB 0.674 41.484 40.800 0.017 0.000 1.173 302 D HN 0.329 nan 8.370 nan 0.000 0.467 303 P HA -0.163 nan 4.420 nan 0.000 0.218 303 P C 0.783 178.113 177.300 0.049 0.000 1.148 303 P CA 1.169 64.298 63.100 0.048 0.000 0.822 303 P CB 0.461 32.184 31.700 0.038 0.000 0.784 304 E N -0.257 119.964 120.200 0.035 0.000 2.153 304 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 304 E C 2.098 178.716 176.600 0.030 0.000 0.988 304 E CA 0.811 57.230 56.400 0.031 0.000 0.811 304 E CB -1.028 28.684 29.700 0.021 0.000 0.746 304 E HN 0.084 nan 8.360 nan 0.000 0.466 305 V N 0.723 120.653 119.914 0.026 0.000 2.453 305 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 305 V C 2.181 178.288 176.094 0.022 0.000 1.048 305 V CA 1.511 63.819 62.300 0.014 0.000 1.049 305 V CB -0.673 31.153 31.823 0.006 0.000 0.672 305 V HN 0.342 nan 8.190 nan 0.000 0.457 306 A N 0.072 122.933 122.820 0.069 0.000 1.940 306 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 306 A C 2.396 180.078 177.584 0.164 0.000 1.176 306 A CA 2.097 54.226 52.037 0.154 0.000 0.631 306 A CB -0.673 18.448 19.000 0.203 0.000 0.814 306 A HN 0.338 nan 8.150 nan 0.000 0.446 307 V N -0.607 119.371 119.914 0.107 0.000 2.287 307 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 307 V C 2.668 178.798 176.094 0.060 0.000 1.053 307 V CA 2.127 64.483 62.300 0.094 0.000 1.027 307 V CB -1.245 30.616 31.823 0.064 0.000 0.646 307 V HN 0.728 nan 8.190 nan 0.000 0.447 308 C N -0.282 119.031 119.300 0.022 0.000 2.413 308 C HA -0.240 4.220 4.460 -0.000 0.000 0.276 308 C C 2.816 177.772 174.990 -0.057 0.000 1.248 308 C CA 1.385 60.397 59.018 -0.009 0.000 1.742 308 C CB -1.117 26.612 27.740 -0.019 0.000 2.017 308 C HN 0.544 nan 8.230 nan 0.000 0.481 309 M N 0.868 120.384 119.600 -0.140 0.000 2.358 309 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 309 M C 2.141 178.253 176.300 -0.313 0.000 1.064 309 M CA 1.761 56.824 55.300 -0.396 0.000 1.093 309 M CB -0.309 31.777 32.600 -0.858 0.000 1.401 309 M HN 0.464 nan 8.290 nan 0.000 0.440 310 A N -0.667 122.162 122.820 0.014 0.000 2.267 310 A HA 0.075 4.395 4.320 -0.000 0.000 0.213 310 A C 1.759 179.415 177.584 0.121 0.000 1.192 310 A CA 1.088 53.252 52.037 0.210 0.000 0.851 310 A CB -0.276 18.918 19.000 0.323 0.000 0.881 310 A HN 0.510 nan 8.150 nan 0.000 0.494 311 T N -5.345 109.249 114.554 0.067 0.000 3.212 311 T HA 0.320 4.670 4.350 -0.000 0.000 0.157 311 T C 1.942 176.673 174.700 0.053 0.000 0.908 311 T CA 0.992 63.130 62.100 0.065 0.000 0.954 311 T CB -0.721 68.181 68.868 0.057 0.000 1.709 311 T HN 0.233 nan 8.240 nan 0.000 0.335 312 G N 1.685 110.506 108.800 0.035 0.000 2.432 312 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 312 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 312 G C 1.489 176.404 174.900 0.026 0.000 1.135 312 G CA 0.909 46.028 45.100 0.031 0.000 0.767 312 G HN 0.526 nan 8.290 nan 0.000 0.550 313 N N 1.039 119.742 118.700 0.005 0.000 2.104 313 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 313 N C 2.528 178.058 175.510 0.033 0.000 1.024 313 N CA 1.415 54.461 53.050 -0.007 0.000 0.853 313 N CB -0.386 38.065 38.487 -0.059 0.000 1.008 313 N HN 0.238 nan 8.380 nan 0.000 0.424 314 S N -0.327 115.411 115.700 0.064 0.000 2.368 314 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 314 S C 2.107 176.837 174.600 0.216 0.000 1.029 314 S CA 1.646 59.937 58.200 0.152 0.000 0.988 314 S CB -0.613 62.675 63.200 0.148 0.000 0.838 314 S HN 0.678 nan 8.310 nan 0.000 0.462 315 T N 0.724 115.369 114.554 0.151 0.000 2.995 315 T HA 0.191 4.541 4.350 -0.000 0.000 0.269 315 T C 1.853 176.628 174.700 0.124 0.000 1.091 315 T CA 0.872 63.066 62.100 0.157 0.000 1.128 315 T CB -0.378 68.553 68.868 0.105 0.000 0.891 315 T HN 0.311 nan 8.240 nan 0.000 0.492 316 A N 1.454 124.322 122.820 0.080 0.000 1.877 316 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 316 A C 2.598 180.200 177.584 0.031 0.000 1.186 316 A CA 1.631 53.693 52.037 0.042 0.000 0.620 316 A CB -1.124 17.888 19.000 0.020 0.000 0.822 316 A HN 0.405 nan 8.150 nan 0.000 0.443 317 V N -1.822 118.104 119.914 0.020 0.000 2.407 317 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 317 V C 2.185 178.189 176.094 -0.150 0.000 1.055 317 V CA 1.779 64.027 62.300 -0.087 0.000 1.049 317 V CB -0.946 30.785 31.823 -0.155 0.000 0.662 317 V HN 0.680 nan 8.190 nan 0.000 0.455 318 Y N 0.249 120.610 120.300 0.101 0.000 2.511 318 Y HA 0.368 4.917 4.550 -0.000 0.000 0.279 318 Y C 1.884 177.869 175.900 0.141 0.000 1.157 318 Y CA 0.525 58.739 58.100 0.188 0.000 1.300 318 Y CB 0.038 38.627 38.460 0.216 0.000 1.052 318 Y HN 0.354 nan 8.280 nan 0.000 0.529 319 G N 1.194 110.080 108.800 0.143 0.000 2.246 319 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.273 319 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.273 319 G C -0.287 174.598 174.900 -0.024 0.000 1.055 319 G CA 0.005 45.124 45.100 0.031 0.000 0.851 319 G HN 0.263 nan 8.290 nan 0.000 0.500 320 L N -0.560 120.683 121.223 0.033 0.000 2.325 320 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 320 L C 0.948 177.825 176.870 0.011 0.000 1.054 320 L CA -1.050 53.791 54.840 0.001 0.000 0.804 320 L CB 1.334 43.432 42.059 0.065 0.000 1.200 320 L HN 0.104 nan 8.230 nan 0.000 0.436 321 N N 1.100 119.796 118.700 -0.006 0.000 3.111 321 N HA 0.071 4.811 4.740 -0.000 0.000 0.302 321 N C -0.455 175.067 175.510 0.020 0.000 1.317 321 N CA 0.118 53.167 53.050 -0.000 0.000 1.151 321 N CB 0.096 38.572 38.487 -0.017 0.000 1.456 321 N HN 0.731 nan 8.380 nan 0.000 0.547 322 T N -2.719 111.857 114.554 0.037 0.000 2.626 322 T HA 0.511 4.861 4.350 -0.000 0.000 0.299 322 T C 0.432 175.161 174.700 0.049 0.000 1.181 322 T CA 0.181 62.308 62.100 0.045 0.000 1.053 322 T CB 0.421 69.325 68.868 0.060 0.000 1.566 322 T HN 0.210 nan 8.240 nan 0.000 0.486 323 G N -0.328 108.503 108.800 0.051 0.000 2.184 323 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.264 323 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.264 323 G C -0.075 174.848 174.900 0.038 0.000 0.975 323 G CA 0.460 45.590 45.100 0.051 0.000 0.642 323 G HN 1.189 nan 8.290 nan 0.000 0.536 324 V N 1.280 121.212 119.914 0.030 0.000 2.686 324 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 324 V C 0.394 176.499 176.094 0.018 0.000 1.065 324 V CA -0.907 61.407 62.300 0.022 0.000 0.894 324 V CB 1.990 33.824 31.823 0.018 0.000 1.004 324 V HN 0.268 nan 8.190 nan 0.000 0.424 325 I N 4.452 125.031 120.570 0.016 0.000 2.293 325 I HA 0.611 4.781 4.170 -0.000 0.000 0.299 325 I C 0.459 176.581 176.117 0.009 0.000 1.153 325 I CA 0.360 61.667 61.300 0.012 0.000 1.302 325 I CB 0.248 38.255 38.000 0.012 0.000 1.460 325 I HN 0.743 nan 8.210 nan 0.000 0.552 326 A N 7.619 130.444 122.820 0.008 0.000 2.589 326 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 326 A C -2.896 174.690 177.584 0.004 0.000 1.062 326 A CA -1.450 50.590 52.037 0.005 0.000 0.686 326 A CB 1.464 20.467 19.000 0.004 0.000 1.282 326 A HN 0.277 nan 8.150 nan 0.000 0.404 327 P HA 0.339 nan 4.420 nan 0.000 0.265 327 P C 1.122 178.421 177.300 -0.001 0.000 1.193 327 P CA 2.189 65.289 63.100 0.000 0.000 0.765 327 P CB 0.739 32.439 31.700 -0.001 0.000 0.823 328 G N 1.512 110.311 108.800 -0.001 0.000 2.234 328 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 328 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 328 G C 0.162 175.060 174.900 -0.002 0.000 0.997 328 G CA -0.267 44.831 45.100 -0.004 0.000 0.623 328 G HN 0.498 nan 8.290 nan 0.000 0.514 329 K N 1.436 121.837 120.400 0.001 0.000 2.154 329 K HA 0.386 4.705 4.320 -0.000 0.000 0.264 329 K C 0.490 177.095 176.600 0.007 0.000 1.008 329 K CA -0.429 55.861 56.287 0.005 0.000 0.937 329 K CB 0.833 33.338 32.500 0.010 0.000 1.002 329 K HN 0.515 nan 8.250 nan 0.000 0.469 330 E N 0.562 120.769 120.200 0.011 0.000 2.414 330 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 330 E C -0.196 176.413 176.600 0.015 0.000 1.000 330 E CA -0.089 56.320 56.400 0.014 0.000 0.914 330 E CB 0.481 30.194 29.700 0.022 0.000 0.948 330 E HN 0.522 nan 8.360 nan 0.000 0.444 331 A N 4.420 127.247 122.820 0.012 0.000 3.063 331 A HA 0.050 4.370 4.320 -0.000 0.000 0.263 331 A C -0.774 176.817 177.584 0.011 0.000 1.736 331 A CA -0.377 51.666 52.037 0.010 0.000 1.408 331 A CB -0.275 18.729 19.000 0.006 0.000 1.108 331 A HN 0.401 nan 8.150 nan 0.000 0.621 332 D N 1.418 121.828 120.400 0.016 0.000 2.412 332 D HA 0.571 5.211 4.640 -0.000 0.000 0.224 332 D C -0.408 175.901 176.300 0.015 0.000 1.093 332 D CA 0.383 54.393 54.000 0.016 0.000 0.850 332 D CB 1.247 42.063 40.800 0.027 0.000 1.046 332 D HN 0.362 nan 8.370 nan 0.000 0.507 333 L N 1.889 123.117 121.223 0.008 0.000 2.434 333 L HA 0.571 4.911 4.340 -0.000 0.000 0.260 333 L C -0.469 176.402 176.870 0.002 0.000 0.983 333 L CA -0.909 53.936 54.840 0.008 0.000 0.820 333 L CB 2.395 44.458 42.059 0.006 0.000 1.361 333 L HN 0.103 nan 8.230 nan 0.000 0.410 334 I N 2.675 123.248 120.570 0.005 0.000 2.474 334 I HA 0.473 4.643 4.170 -0.000 0.000 0.294 334 I C -0.700 175.419 176.117 0.003 0.000 1.005 334 I CA -0.525 60.775 61.300 0.001 0.000 1.113 334 I CB 2.330 40.334 38.000 0.006 0.000 1.289 334 I HN 0.363 nan 8.210 nan 0.000 0.436 335 I N 6.939 127.509 120.570 -0.000 0.000 2.355 335 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 335 I C -0.232 175.888 176.117 0.005 0.000 0.999 335 I CA -0.439 60.863 61.300 0.003 0.000 1.163 335 I CB 1.211 39.212 38.000 0.002 0.000 1.316 335 I HN 0.569 nan 8.210 nan 0.000 0.454 336 M N 3.699 123.304 119.600 0.009 0.000 2.631 336 M HA 0.765 5.245 4.480 -0.000 0.000 0.288 336 M C -1.806 174.502 176.300 0.012 0.000 1.260 336 M CA -0.632 54.674 55.300 0.011 0.000 0.842 336 M CB 2.769 35.378 32.600 0.014 0.000 1.743 336 M HN 0.279 nan 8.290 nan 0.000 0.461 337 D N -0.281 120.127 120.400 0.013 0.000 2.626 337 D HA 0.388 5.028 4.640 -0.000 0.000 0.278 337 D C -1.358 174.950 176.300 0.013 0.000 1.211 337 D CA -0.042 53.966 54.000 0.013 0.000 0.903 337 D CB 2.606 43.413 40.800 0.011 0.000 1.408 337 D HN 0.828 nan 8.370 nan 0.000 0.454 338 T N 1.291 115.853 114.554 0.012 0.000 2.946 338 T HA 0.259 4.609 4.350 -0.000 0.000 0.312 338 T C -2.285 172.422 174.700 0.012 0.000 1.066 338 T CA -0.665 61.442 62.100 0.012 0.000 1.138 338 T CB 0.432 69.307 68.868 0.011 0.000 1.014 338 T HN 0.156 nan 8.240 nan 0.000 0.544 339 P HA 0.270 nan 4.420 nan 0.000 0.279 339 P C -0.155 177.151 177.300 0.010 0.000 1.252 339 P CA -0.687 62.420 63.100 0.012 0.000 0.811 339 P CB 0.539 32.246 31.700 0.012 0.000 1.035 340 L N 1.267 122.496 121.223 0.010 0.000 2.601 340 L HA 0.099 4.439 4.340 -0.000 0.000 0.277 340 L C 1.816 178.690 176.870 0.008 0.000 1.219 340 L CA 1.414 56.260 54.840 0.009 0.000 0.915 340 L CB -1.066 40.999 42.059 0.009 0.000 1.160 340 L HN 0.890 nan 8.230 nan 0.000 0.494 341 G N 2.044 110.848 108.800 0.007 0.000 2.199 341 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 341 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 341 G C 0.434 175.338 174.900 0.006 0.000 0.982 341 G CA 0.282 45.385 45.100 0.006 0.000 0.632 341 G HN 0.671 nan 8.290 nan 0.000 0.529 342 S N -0.001 115.703 115.700 0.007 0.000 2.572 342 S HA 0.385 4.855 4.470 -0.000 0.000 0.279 342 S C 2.128 176.732 174.600 0.007 0.000 1.341 342 S CA 0.528 58.732 58.200 0.007 0.000 1.043 342 S CB 1.370 64.575 63.200 0.008 0.000 0.887 342 S HN 1.607 nan 8.310 nan 0.000 0.516 343 V N 2.735 122.653 119.914 0.007 0.000 2.867 343 V HA 0.191 4.311 4.120 -0.000 0.000 0.260 343 V C 1.061 177.159 176.094 0.007 0.000 1.099 343 V CA 1.078 63.382 62.300 0.006 0.000 1.122 343 V CB -1.817 30.009 31.823 0.006 0.000 0.708 343 V HN 0.886 nan 8.190 nan 0.000 0.490 344 A N 0.492 123.317 122.820 0.008 0.000 2.388 344 A HA 0.411 4.731 4.320 -0.000 0.000 0.257 344 A C 1.193 178.782 177.584 0.009 0.000 1.095 344 A CA -0.217 51.825 52.037 0.009 0.000 0.791 344 A CB 0.400 19.406 19.000 0.010 0.000 1.029 344 A HN 0.373 nan 8.150 nan 0.000 0.489 345 E N 0.441 120.646 120.200 0.009 0.000 2.299 345 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 345 E C -0.264 176.341 176.600 0.009 0.000 0.998 345 E CA 0.943 57.348 56.400 0.008 0.000 0.851 345 E CB 0.187 29.891 29.700 0.008 0.000 0.795 345 E HN 0.894 nan 8.360 nan 0.000 0.492 346 D N -2.287 118.119 120.400 0.010 0.000 2.664 346 D HA 0.311 4.950 4.640 -0.000 0.000 0.292 346 D C 0.653 176.961 176.300 0.013 0.000 1.214 346 D CA -0.161 53.846 54.000 0.011 0.000 0.932 346 D CB 0.399 41.206 40.800 0.011 0.000 1.420 346 D HN -0.177 nan 8.370 nan 0.000 0.471 347 A N -0.052 122.777 122.820 0.014 0.000 1.902 347 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 347 A C 2.004 179.599 177.584 0.019 0.000 1.181 347 A CA 1.773 53.820 52.037 0.017 0.000 0.623 347 A CB -0.751 18.260 19.000 0.018 0.000 0.818 347 A HN 0.520 nan 8.150 nan 0.000 0.443 348 M N -0.468 119.144 119.600 0.020 0.000 2.117 348 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 348 M C 2.328 178.640 176.300 0.020 0.000 1.065 348 M CA 1.402 56.715 55.300 0.023 0.000 1.114 348 M CB -1.994 30.619 32.600 0.021 0.000 1.361 348 M HN 0.473 nan 8.290 nan 0.000 0.408 349 G N -0.063 108.747 108.800 0.017 0.000 2.440 349 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 349 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 349 G C 1.675 176.584 174.900 0.015 0.000 1.154 349 G CA 1.318 46.427 45.100 0.015 0.000 0.767 349 G HN 0.544 nan 8.290 nan 0.000 0.552 350 A N 0.800 123.628 122.820 0.015 0.000 1.877 350 A HA 0.046 4.365 4.320 -0.000 0.000 0.216 350 A C 2.410 180.003 177.584 0.015 0.000 1.186 350 A CA 1.321 53.366 52.037 0.014 0.000 0.620 350 A CB -0.372 18.636 19.000 0.013 0.000 0.822 350 A HN 0.374 nan 8.150 nan 0.000 0.443 351 I N -0.121 120.460 120.570 0.019 0.000 2.163 351 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 351 I C 2.960 179.090 176.117 0.023 0.000 1.085 351 I CA 1.231 62.544 61.300 0.022 0.000 1.347 351 I CB -0.387 37.633 38.000 0.033 0.000 1.044 351 I HN 0.357 nan 8.210 nan 0.000 0.408 352 A N 0.558 123.392 122.820 0.023 0.000 1.972 352 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 352 A C 2.389 179.983 177.584 0.017 0.000 1.169 352 A CA 1.768 53.819 52.037 0.022 0.000 0.635 352 A CB -0.664 18.349 19.000 0.020 0.000 0.810 352 A HN 0.463 nan 8.150 nan 0.000 0.446 353 A N -2.164 120.664 122.820 0.014 0.000 2.208 353 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 353 A C 1.854 179.443 177.584 0.009 0.000 1.161 353 A CA 1.263 53.306 52.037 0.011 0.000 0.782 353 A CB -0.723 18.283 19.000 0.010 0.000 0.816 353 A HN 1.842 nan 8.150 nan 0.000 0.477 354 G N -0.794 108.011 108.800 0.009 0.000 2.175 354 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 354 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 354 G C -0.409 174.492 174.900 0.002 0.000 0.982 354 G CA 0.144 45.247 45.100 0.004 0.000 0.641 354 G HN 0.453 nan 8.290 nan 0.000 0.527 355 D N 0.678 121.081 120.400 0.005 0.000 2.249 355 D HA 0.436 5.076 4.640 -0.000 0.000 0.246 355 D C 1.145 177.448 176.300 0.005 0.000 1.114 355 D CA -0.283 53.720 54.000 0.005 0.000 0.854 355 D CB 1.033 41.837 40.800 0.007 0.000 1.132 355 D HN 0.326 nan 8.370 nan 0.000 0.461 356 I N 4.772 125.344 120.570 0.003 0.000 2.668 356 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 356 I C -1.724 174.400 176.117 0.011 0.000 1.168 356 I CA -1.097 60.206 61.300 0.005 0.000 1.424 356 I CB 0.204 38.207 38.000 0.004 0.000 1.377 356 I HN 0.074 nan 8.210 nan 0.000 0.560 357 P HA 0.092 nan 4.420 nan 0.000 0.274 357 P C -0.112 177.198 177.300 0.017 0.000 1.237 357 P CA -0.328 62.782 63.100 0.016 0.000 0.793 357 P CB 0.560 32.271 31.700 0.018 0.000 0.977 358 G N 1.887 110.697 108.800 0.017 0.000 2.355 358 G HA2 0.443 4.403 3.960 -0.000 0.000 0.276 358 G HA3 0.443 4.403 3.960 -0.000 0.000 0.276 358 G C -0.225 174.686 174.900 0.018 0.000 1.198 358 G CA -0.596 44.516 45.100 0.019 0.000 0.876 358 G HN 0.403 nan 8.290 nan 0.000 0.478 359 I N 2.511 123.093 120.570 0.021 0.000 2.331 359 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 359 I C 1.425 177.549 176.117 0.012 0.000 0.998 359 I CA -0.364 60.944 61.300 0.013 0.000 1.267 359 I CB 1.910 39.915 38.000 0.008 0.000 1.386 359 I HN 0.670 nan 8.210 nan 0.000 0.476 360 S N 5.293 120.997 115.700 0.005 0.000 2.438 360 S HA 0.195 4.665 4.470 -0.000 0.000 0.220 360 S C 0.503 175.098 174.600 -0.008 0.000 1.045 360 S CA -0.013 58.190 58.200 0.005 0.000 0.940 360 S CB 0.277 63.482 63.200 0.007 0.000 0.863 360 S HN 0.340 nan 8.310 nan 0.000 0.539 361 V N 2.032 121.938 119.914 -0.014 0.000 2.604 361 V HA 0.657 4.777 4.120 -0.000 0.000 0.305 361 V C -1.065 175.008 176.094 -0.035 0.000 1.043 361 V CA -0.731 61.555 62.300 -0.024 0.000 0.888 361 V CB 1.930 33.745 31.823 -0.013 0.000 0.995 361 V HN 0.370 nan 8.190 nan 0.000 0.429 362 V N 5.770 125.650 119.914 -0.055 0.000 2.487 362 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 362 V C -0.435 175.634 176.094 -0.041 0.000 1.028 362 V CA -0.540 61.729 62.300 -0.053 0.000 0.860 362 V CB 1.744 33.515 31.823 -0.086 0.000 0.991 362 V HN 0.625 nan 8.190 nan 0.000 0.427 363 L N 5.631 126.841 121.223 -0.023 0.000 2.317 363 L HA 0.666 5.006 4.340 -0.000 0.000 0.281 363 L C -0.690 176.174 176.870 -0.009 0.000 1.024 363 L CA -0.487 54.345 54.840 -0.014 0.000 0.810 363 L CB 1.837 43.892 42.059 -0.006 0.000 1.240 363 L HN 0.460 nan 8.230 nan 0.000 0.427 364 I N 2.454 123.019 120.570 -0.007 0.000 2.466 364 I HA 0.244 4.413 4.170 -0.000 0.000 0.289 364 I C -0.540 175.580 176.117 0.005 0.000 1.026 364 I CA -0.519 60.781 61.300 0.001 0.000 1.078 364 I CB 1.805 39.805 38.000 -0.000 0.000 1.249 364 I HN 0.645 nan 8.210 nan 0.000 0.429 365 D N 5.230 125.635 120.400 0.009 0.000 2.737 365 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 365 D C 1.184 177.487 176.300 0.005 0.000 1.155 365 D CA 1.654 55.659 54.000 0.008 0.000 0.667 365 D CB -0.896 39.910 40.800 0.009 0.000 1.060 365 D HN 1.166 nan 8.370 nan 0.000 0.427 366 G N -1.050 107.752 108.800 0.004 0.000 2.205 366 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.261 366 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.261 366 G C 0.081 174.981 174.900 0.000 0.000 0.980 366 G CA 0.496 45.597 45.100 0.002 0.000 0.632 366 G HN 0.405 nan 8.290 nan 0.000 0.533 367 E N 0.715 120.915 120.200 -0.000 0.000 2.227 367 E HA 0.592 4.941 4.350 -0.000 0.000 0.282 367 E C 0.524 177.121 176.600 -0.006 0.000 1.015 367 E CA 0.230 56.629 56.400 -0.001 0.000 0.823 367 E CB 1.424 31.124 29.700 0.001 0.000 1.081 367 E HN 0.716 nan 8.360 nan 0.000 0.396 368 A N 2.844 125.660 122.820 -0.007 0.000 2.444 368 A HA 0.203 4.522 4.320 -0.000 0.000 0.273 368 A C 1.114 178.688 177.584 -0.016 0.000 1.136 368 A CA -0.288 51.741 52.037 -0.013 0.000 0.799 368 A CB -0.195 18.799 19.000 -0.009 0.000 1.081 368 A HN 0.454 nan 8.150 nan 0.000 0.509 369 V N 1.460 121.355 119.914 -0.032 0.000 3.621 369 V HA 0.300 4.420 4.120 -0.000 0.000 0.263 369 V C 0.300 176.349 176.094 -0.075 0.000 1.272 369 V CA 0.189 62.467 62.300 -0.038 0.000 1.080 369 V CB -0.520 31.281 31.823 -0.038 0.000 0.816 369 V HN 0.419 nan 8.190 nan 0.000 0.451 370 V N 1.375 121.226 119.914 -0.105 0.000 2.686 370 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 370 V C 0.813 176.867 176.094 -0.067 0.000 1.065 370 V CA 0.546 62.753 62.300 -0.156 0.000 0.894 370 V CB 1.832 33.459 31.823 -0.327 0.000 1.004 370 V HN 0.454 nan 8.190 nan 0.000 0.424 371 T N -0.233 114.309 114.554 -0.020 0.000 3.003 371 T HA 0.360 4.710 4.350 -0.000 0.000 0.261 371 T C 0.193 174.902 174.700 0.015 0.000 1.003 371 T CA -0.125 61.975 62.100 -0.000 0.000 0.917 371 T CB 0.237 69.111 68.868 0.010 0.000 1.084 371 T HN 0.508 nan 8.240 nan 0.000 0.522 372 K N 1.190 121.610 120.400 0.033 0.000 2.582 372 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 372 K C -1.118 175.550 176.600 0.113 0.000 0.973 372 K CA -0.283 56.036 56.287 0.053 0.000 0.880 372 K CB 2.058 34.590 32.500 0.053 0.000 1.310 372 K HN 0.040 nan 8.250 nan 0.000 0.443 373 S N 2.702 118.466 115.700 0.105 0.000 2.537 373 S HA 0.038 4.508 4.470 -0.000 0.000 0.286 373 S C 1.152 175.887 174.600 0.224 0.000 1.299 373 S CA -0.116 58.218 58.200 0.223 0.000 1.067 373 S CB 0.510 63.782 63.200 0.120 0.000 0.864 373 S HN 0.715 nan 8.310 nan 0.000 0.494 374 R N 3.674 124.342 120.500 0.281 0.000 2.299 374 R HA 0.150 4.490 4.340 -0.000 0.000 0.197 374 R C 0.458 176.762 176.300 0.006 0.000 0.971 374 R CA 0.524 56.630 56.100 0.009 0.000 1.030 374 R CB -0.144 30.017 30.300 -0.232 0.000 0.932 374 R HN 0.479 nan 8.270 nan 0.000 0.477 375 N N 0.722 119.462 118.700 0.067 0.000 2.557 375 N HA -0.024 4.716 4.740 -0.000 0.000 0.217 375 N C 0.247 175.785 175.510 0.047 0.000 1.062 375 N CA 1.169 54.249 53.050 0.049 0.000 0.863 375 N CB 0.464 38.992 38.487 0.069 0.000 1.390 375 N HN 0.324 nan 8.380 nan 0.000 0.445 376 T N 1.030 115.620 114.554 0.059 0.000 2.860 376 T HA 0.308 4.658 4.350 -0.000 0.000 0.299 376 T C -2.436 172.283 174.700 0.032 0.000 1.045 376 T CA -1.277 60.848 62.100 0.040 0.000 1.071 376 T CB 0.919 69.810 68.868 0.039 0.000 0.985 376 T HN -0.053 nan 8.240 nan 0.000 0.537 377 P HA 0.219 nan 4.420 nan 0.000 0.270 377 P C -2.619 174.694 177.300 0.021 0.000 1.227 377 P CA -1.373 61.739 63.100 0.019 0.000 0.788 377 P CB -0.883 30.825 31.700 0.014 0.000 0.926 378 P HA 0.119 nan 4.420 nan 0.000 0.276 378 P C -0.386 176.924 177.300 0.017 0.000 1.235 378 P CA -0.038 63.074 63.100 0.019 0.000 0.772 378 P CB 0.265 31.975 31.700 0.017 0.000 0.871 379 A N 3.775 126.605 122.820 0.017 0.000 2.511 379 A HA -0.006 4.314 4.320 -0.000 0.000 0.242 379 A C 1.680 179.271 177.584 0.013 0.000 1.069 379 A CA -0.053 51.992 52.037 0.015 0.000 0.763 379 A CB -0.214 18.794 19.000 0.014 0.000 1.001 379 A HN 0.651 nan 8.150 nan 0.000 0.498 380 K N 1.684 122.091 120.400 0.011 0.000 2.009 380 K HA -0.117 4.202 4.320 -0.000 0.000 0.210 380 K C 0.319 176.925 176.600 0.009 0.000 1.049 380 K CA 1.363 57.656 56.287 0.010 0.000 0.929 380 K CB -0.063 32.442 32.500 0.009 0.000 0.714 380 K HN 0.740 nan 8.250 nan 0.000 0.440 381 R N 0.527 121.033 120.500 0.009 0.000 2.275 381 R HA 0.350 4.689 4.340 -0.000 0.000 0.326 381 R C -1.169 175.137 176.300 0.009 0.000 0.973 381 R CA -0.515 55.590 56.100 0.009 0.000 0.854 381 R CB 1.904 32.208 30.300 0.008 0.000 1.156 381 R HN 0.157 nan 8.270 nan 0.000 0.487 382 A N 2.306 125.131 122.820 0.009 0.000 2.331 382 A HA 0.646 4.966 4.320 -0.000 0.000 0.283 382 A C 0.242 177.831 177.584 0.008 0.000 1.142 382 A CA -0.560 51.482 52.037 0.009 0.000 0.812 382 A CB 0.791 19.798 19.000 0.011 0.000 1.074 382 A HN 0.784 nan 8.150 nan 0.000 0.497 383 A N 2.582 125.406 122.820 0.007 0.000 2.445 383 A HA 0.472 4.792 4.320 -0.000 0.000 0.242 383 A C 0.288 177.875 177.584 0.005 0.000 1.075 383 A CA 0.191 52.231 52.037 0.005 0.000 0.777 383 A CB 0.037 19.039 19.000 0.003 0.000 1.013 383 A HN 0.741 nan 8.150 nan 0.000 0.493 384 K N 1.897 122.300 120.400 0.005 0.000 2.376 384 K HA 0.464 4.784 4.320 -0.000 0.000 0.257 384 K C -1.195 175.408 176.600 0.004 0.000 0.939 384 K CA -0.211 56.079 56.287 0.005 0.000 0.809 384 K CB 1.904 34.408 32.500 0.006 0.000 1.121 384 K HN 0.649 nan 8.250 nan 0.000 0.425 385 I N 5.302 125.875 120.570 0.004 0.000 2.379 385 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 385 I C 0.404 176.524 176.117 0.004 0.000 1.063 385 I CA -0.332 60.970 61.300 0.003 0.000 1.351 385 I CB 0.196 38.198 38.000 0.003 0.000 1.410 385 I HN 0.366 nan 8.210 nan 0.000 0.505 386 L N 0.000 121.225 121.223 0.004 0.000 2.949 386 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 386 L CA 0.000 54.842 54.840 0.004 0.000 0.813 386 L CB 0.000 42.061 42.059 0.003 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502