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 3iuh_1_B DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.828 175.800 0.046 0.000 0.967 4 F CA 0.000 58.015 58.000 0.025 0.000 1.383 4 F CB 0.000 39.012 39.000 0.020 0.000 1.145 5 R N 1.545 122.078 120.500 0.055 0.000 2.154 5 R HA -0.039 4.332 4.340 0.052 0.000 0.248 5 R C 0.551 176.933 176.300 0.135 0.000 1.155 5 R CA 2.041 58.205 56.100 0.107 0.000 0.979 5 R CB -0.168 30.175 30.300 0.072 0.000 0.869 5 R HN 0.623 nan 8.270 nan 0.000 0.452 6 I N 0.589 121.201 120.570 0.071 0.000 2.418 6 I HA 0.330 4.531 4.170 0.052 0.000 0.287 6 I C -0.285 175.859 176.117 0.045 0.000 1.008 6 I CA -1.614 59.727 61.300 0.070 0.000 1.104 6 I CB 0.987 39.008 38.000 0.034 0.000 1.264 6 I HN 0.074 nan 8.210 nan 0.000 0.438 7 A N 6.256 129.102 122.820 0.044 0.000 2.591 7 A HA -0.055 4.296 4.320 0.052 0.000 0.244 7 A C 1.289 178.884 177.584 0.018 0.000 1.031 7 A CA 0.385 52.438 52.037 0.026 0.000 0.767 7 A CB -0.052 18.960 19.000 0.020 0.000 0.942 7 A HN 0.818 nan 8.150 nan 0.000 0.514 8 Q N 1.458 121.266 119.800 0.014 0.000 2.291 8 Q HA -0.220 4.151 4.340 0.052 0.000 0.206 8 Q C 1.148 177.152 176.000 0.006 0.000 0.976 8 Q CA 1.753 57.561 55.803 0.009 0.000 0.875 8 Q CB -0.141 28.601 28.738 0.007 0.000 0.927 8 Q HN 1.046 nan 8.270 nan 0.000 0.450 9 D N -0.374 120.030 120.400 0.006 0.000 2.183 9 D HA -0.118 4.553 4.640 0.052 0.000 0.203 9 D C 1.704 178.006 176.300 0.003 0.000 0.969 9 D CA 0.670 54.672 54.000 0.004 0.000 0.842 9 D CB -0.290 40.512 40.800 0.003 0.000 0.957 9 D HN 0.017 nan 8.370 nan 0.000 0.484 10 V N 0.612 120.529 119.914 0.006 0.000 2.323 10 V HA -0.201 3.950 4.120 0.052 0.000 0.244 10 V C 2.690 178.788 176.094 0.006 0.000 1.041 10 V CA 1.204 63.507 62.300 0.005 0.000 1.025 10 V CB -0.457 31.370 31.823 0.007 0.000 0.656 10 V HN 0.177 nan 8.190 nan 0.000 0.451 11 V N 0.688 120.607 119.914 0.008 0.000 2.252 11 V HA -0.317 3.834 4.120 0.052 0.000 0.249 11 V C 2.771 178.867 176.094 0.003 0.000 1.056 11 V CA 2.313 64.618 62.300 0.007 0.000 1.022 11 V CB -1.346 30.481 31.823 0.006 0.000 0.641 11 V HN 0.557 nan 8.190 nan 0.000 0.445 12 A N 0.016 122.837 122.820 0.001 0.000 1.883 12 A HA -0.286 4.065 4.320 0.052 0.000 0.217 12 A C 2.404 179.987 177.584 -0.002 0.000 1.186 12 A CA 2.282 54.318 52.037 -0.002 0.000 0.624 12 A CB -0.619 18.380 19.000 -0.002 0.000 0.822 12 A HN 0.515 nan 8.150 nan 0.000 0.444 13 R N -0.526 119.974 120.500 -0.000 0.000 2.083 13 R HA -0.161 4.210 4.340 0.052 0.000 0.237 13 R C 1.780 178.080 176.300 0.000 0.000 1.137 13 R CA 1.769 57.869 56.100 -0.001 0.000 0.951 13 R CB -0.221 30.079 30.300 -0.000 0.000 0.851 13 R HN 0.405 nan 8.270 nan 0.000 0.434 14 E N 0.249 120.450 120.200 0.002 0.000 2.338 14 E HA -0.112 4.269 4.350 0.052 0.000 0.197 14 E C 1.359 177.960 176.600 0.002 0.000 1.007 14 E CA 0.736 57.139 56.400 0.004 0.000 0.849 14 E CB -0.163 29.543 29.700 0.009 0.000 0.774 14 E HN 0.382 nan 8.360 nan 0.000 0.506 15 N N 0.869 119.569 118.700 -0.001 0.000 2.220 15 N HA -0.077 4.694 4.740 0.052 0.000 0.182 15 N C 1.241 176.747 175.510 -0.007 0.000 1.023 15 N CA 0.757 53.805 53.050 -0.004 0.000 0.856 15 N CB -0.144 38.339 38.487 -0.007 0.000 0.997 15 N HN 0.085 nan 8.380 nan 0.000 0.429 16 D N 0.438 120.834 120.400 -0.007 0.000 2.178 16 D HA -0.143 4.528 4.640 0.052 0.000 0.201 16 D C 1.717 178.014 176.300 -0.006 0.000 0.980 16 D CA 0.584 54.580 54.000 -0.008 0.000 0.842 16 D CB -0.020 40.776 40.800 -0.007 0.000 0.948 16 D HN 0.282 nan 8.370 nan 0.000 0.472 17 R N 0.664 121.162 120.500 -0.003 0.000 2.237 17 R HA -0.008 4.363 4.340 0.052 0.000 0.219 17 R C 1.328 177.627 176.300 -0.002 0.000 1.080 17 R CA 0.768 56.867 56.100 -0.002 0.000 0.995 17 R CB 0.238 30.538 30.300 -0.000 0.000 0.875 17 R HN 0.079 nan 8.270 nan 0.000 0.462 18 R N -1.693 118.805 120.500 -0.002 0.000 2.487 18 R HA 0.255 4.626 4.340 0.052 0.000 0.272 18 R C 1.696 177.994 176.300 -0.003 0.000 0.928 18 R CA 0.432 56.531 56.100 -0.001 0.000 1.077 18 R CB 0.615 30.916 30.300 0.000 0.000 1.265 18 R HN 0.063 nan 8.270 nan 0.000 0.537 19 A N 1.066 123.882 122.820 -0.008 0.000 1.917 19 A HA -0.239 4.112 4.320 0.052 0.000 0.219 19 A C 2.124 179.702 177.584 -0.010 0.000 1.182 19 A CA 2.224 54.253 52.037 -0.014 0.000 0.633 19 A CB -0.512 18.477 19.000 -0.018 0.000 0.819 19 A HN 0.260 nan 8.150 nan 0.000 0.448 20 S N -0.566 115.131 115.700 -0.006 0.000 2.343 20 S HA -0.039 4.462 4.470 0.052 0.000 0.219 20 S C 2.245 176.848 174.600 0.004 0.000 1.033 20 S CA 1.686 59.885 58.200 -0.002 0.000 1.014 20 S CB -0.574 62.625 63.200 -0.002 0.000 0.915 20 S HN 0.901 nan 8.310 nan 0.000 0.435 21 A N 1.419 124.242 122.820 0.004 0.000 1.940 21 A HA -0.048 4.303 4.320 0.052 0.000 0.219 21 A C 2.174 179.768 177.584 0.018 0.000 1.176 21 A CA 1.767 53.809 52.037 0.008 0.000 0.631 21 A CB -0.935 18.068 19.000 0.005 0.000 0.814 21 A HN 0.592 nan 8.150 nan 0.000 0.446 22 L N 0.065 121.298 121.223 0.018 0.000 2.046 22 L HA -0.138 4.233 4.340 0.052 0.000 0.208 22 L C 2.255 179.161 176.870 0.059 0.000 1.077 22 L CA 2.704 57.564 54.840 0.034 0.000 0.747 22 L CB -0.629 41.438 42.059 0.013 0.000 0.896 22 L HN 0.464 nan 8.230 nan 0.000 0.432 23 K N -0.904 119.513 120.400 0.030 0.000 2.097 23 K HA -0.189 4.162 4.320 0.052 0.000 0.206 23 K C 1.902 178.547 176.600 0.076 0.000 1.049 23 K CA 1.449 57.761 56.287 0.041 0.000 0.933 23 K CB -0.013 32.491 32.500 0.007 0.000 0.717 23 K HN 0.374 nan 8.250 nan 0.000 0.442 24 E N 1.352 121.580 120.200 0.048 0.000 2.017 24 E HA -0.188 4.193 4.350 0.052 0.000 0.193 24 E C 1.832 178.459 176.600 0.044 0.000 0.997 24 E CA 1.255 57.678 56.400 0.037 0.000 0.804 24 E CB -0.417 29.294 29.700 0.018 0.000 0.757 24 E HN 0.412 nan 8.360 nan 0.000 0.448 25 D N -0.007 120.420 120.400 0.045 0.000 2.123 25 D HA -0.173 4.498 4.640 0.052 0.000 0.196 25 D C 1.973 178.300 176.300 0.044 0.000 0.992 25 D CA 0.915 54.934 54.000 0.031 0.000 0.833 25 D CB -0.458 40.358 40.800 0.026 0.000 0.954 25 D HN 0.201 nan 8.370 nan 0.000 0.455 26 Y N 1.814 122.099 120.300 -0.024 0.000 2.200 26 Y HA -0.148 4.431 4.550 0.047 0.000 0.290 26 Y C 2.182 178.068 175.900 -0.022 0.000 1.137 26 Y CA 1.559 59.645 58.100 -0.024 0.000 1.163 26 Y CB 0.054 38.502 38.460 -0.020 0.000 0.988 26 Y HN -0.033 nan 8.280 nan 0.000 0.518 27 E N -0.392 119.917 120.200 0.182 0.000 2.106 27 E HA -0.175 4.206 4.350 0.052 0.000 0.192 27 E C 2.308 178.908 176.600 -0.000 0.000 0.984 27 E CA 0.787 57.246 56.400 0.099 0.000 0.806 27 E CB -0.236 29.517 29.700 0.089 0.000 0.750 27 E HN 0.563 nan 8.360 nan 0.000 0.458 28 A N 1.355 124.167 122.820 -0.014 0.000 1.873 28 A HA -0.146 4.205 4.320 0.052 0.000 0.215 28 A C 2.164 179.701 177.584 -0.078 0.000 1.186 28 A CA 0.900 52.915 52.037 -0.038 0.000 0.616 28 A CB -0.504 18.477 19.000 -0.030 0.000 0.823 28 A HN 0.221 nan 8.150 nan 0.000 0.442 29 L N 0.350 121.500 121.223 -0.121 0.000 2.046 29 L HA -0.027 4.344 4.340 0.052 0.000 0.208 29 L C 2.345 179.096 176.870 -0.198 0.000 1.077 29 L CA 2.333 57.070 54.840 -0.171 0.000 0.747 29 L CB -1.120 40.798 42.059 -0.234 0.000 0.896 29 L HN 0.298 nan 8.230 nan 0.000 0.432 30 G N -1.100 107.555 108.800 -0.242 0.000 2.442 30 G HA2 -0.254 3.737 3.960 0.052 0.000 0.219 30 G HA3 -0.254 3.737 3.960 0.052 0.000 0.219 30 G C 1.573 176.413 174.900 -0.101 0.000 1.141 30 G CA 0.854 45.836 45.100 -0.196 0.000 0.763 30 G HN 0.650 nan 8.290 nan 0.000 0.554 31 A N 1.097 123.873 122.820 -0.074 0.000 1.872 31 A HA -0.084 4.267 4.320 0.052 0.000 0.214 31 A C 2.225 179.777 177.584 -0.053 0.000 1.187 31 A CA 1.802 53.811 52.037 -0.048 0.000 0.614 31 A CB -0.621 18.358 19.000 -0.034 0.000 0.826 31 A HN 0.435 nan 8.150 nan 0.000 0.442 32 N N 0.492 119.153 118.700 -0.065 0.000 2.069 32 N HA -0.150 4.621 4.740 0.052 0.000 0.191 32 N C 1.781 177.253 175.510 -0.064 0.000 1.031 32 N CA 1.822 54.835 53.050 -0.062 0.000 0.852 32 N CB -0.303 38.141 38.487 -0.072 0.000 1.018 32 N HN 0.491 nan 8.380 nan 0.000 0.423 33 L N 0.799 121.973 121.223 -0.082 0.000 2.083 33 L HA -0.115 4.256 4.340 0.052 0.000 0.209 33 L C 2.774 179.610 176.870 -0.056 0.000 1.083 33 L CA 1.180 55.974 54.840 -0.076 0.000 0.752 33 L CB -0.551 41.447 42.059 -0.102 0.000 0.899 33 L HN 0.198 nan 8.230 nan 0.000 0.433 34 A N 0.255 123.044 122.820 -0.052 0.000 1.883 34 A HA -0.218 4.133 4.320 0.052 0.000 0.217 34 A C 2.331 179.897 177.584 -0.029 0.000 1.186 34 A CA 1.492 53.508 52.037 -0.036 0.000 0.624 34 A CB -0.521 18.461 19.000 -0.030 0.000 0.822 34 A HN 0.333 nan 8.150 nan 0.000 0.444 35 R N -0.806 119.676 120.500 -0.031 0.000 2.293 35 R HA -0.032 4.339 4.340 0.052 0.000 0.219 35 R C 1.336 177.622 176.300 -0.023 0.000 1.091 35 R CA 0.983 57.068 56.100 -0.025 0.000 1.004 35 R CB -0.163 30.122 30.300 -0.026 0.000 0.865 35 R HN 0.442 nan 8.270 nan 0.000 0.469 36 R N -0.393 120.091 120.500 -0.027 0.000 2.427 36 R HA 0.105 4.476 4.340 0.052 0.000 0.262 36 R C 0.649 176.937 176.300 -0.020 0.000 0.943 36 R CA 0.436 56.523 56.100 -0.023 0.000 1.081 36 R CB 0.932 31.215 30.300 -0.028 0.000 1.166 36 R HN 0.289 nan 8.270 nan 0.000 0.534 37 G N 1.178 109.966 108.800 -0.021 0.000 2.179 37 G HA2 -0.255 3.736 3.960 0.052 0.000 0.257 37 G HA3 -0.255 3.736 3.960 0.052 0.000 0.257 37 G C 0.022 174.909 174.900 -0.022 0.000 1.010 37 G CA 0.249 45.337 45.100 -0.018 0.000 0.736 37 G HN 0.171 nan 8.290 nan 0.000 0.513 38 V N 0.664 120.560 119.914 -0.030 0.000 2.417 38 V HA 0.462 4.613 4.120 0.052 0.000 0.291 38 V C -0.086 175.985 176.094 -0.039 0.000 1.024 38 V CA -0.748 61.530 62.300 -0.036 0.000 0.861 38 V CB 1.876 33.671 31.823 -0.046 0.000 0.985 38 V HN 0.330 nan 8.190 nan 0.000 0.436 39 D N 3.859 124.241 120.400 -0.030 0.000 2.352 39 D HA 0.143 4.814 4.640 0.052 0.000 0.245 39 D C 1.032 177.315 176.300 -0.029 0.000 1.224 39 D CA -0.047 53.940 54.000 -0.021 0.000 0.879 39 D CB 0.967 41.763 40.800 -0.007 0.000 1.057 39 D HN 0.536 nan 8.370 nan 0.000 0.491 40 I N 3.153 123.694 120.570 -0.047 0.000 2.248 40 I HA -0.290 3.911 4.170 0.052 0.000 0.248 40 I C 1.812 177.933 176.117 0.007 0.000 1.107 40 I CA 1.408 62.662 61.300 -0.076 0.000 1.373 40 I CB 0.235 38.121 38.000 -0.190 0.000 1.055 40 I HN 0.418 nan 8.210 nan 0.000 0.418 41 E N 1.332 121.566 120.200 0.055 0.000 2.118 41 E HA -0.229 4.152 4.350 0.052 0.000 0.195 41 E C 1.974 178.606 176.600 0.052 0.000 0.992 41 E CA 1.746 58.199 56.400 0.088 0.000 0.804 41 E CB -0.316 29.428 29.700 0.072 0.000 0.741 41 E HN 0.576 nan 8.360 nan 0.000 0.458 42 A N -0.015 122.820 122.820 0.024 0.000 1.933 42 A HA -0.124 4.227 4.320 0.052 0.000 0.218 42 A C 2.471 180.059 177.584 0.006 0.000 1.175 42 A CA 1.644 53.690 52.037 0.014 0.000 0.628 42 A CB -0.661 18.340 19.000 0.001 0.000 0.814 42 A HN 0.203 nan 8.150 nan 0.000 0.444 43 V N -0.378 119.528 119.914 -0.013 0.000 2.358 43 V HA -0.193 3.958 4.120 0.052 0.000 0.246 43 V C 2.681 178.773 176.094 -0.003 0.000 1.047 43 V CA 2.369 64.644 62.300 -0.041 0.000 1.035 43 V CB -1.320 30.457 31.823 -0.076 0.000 0.658 43 V HN 0.585 nan 8.190 nan 0.000 0.452 44 T N 0.572 115.152 114.554 0.042 0.000 2.821 44 T HA -0.107 4.274 4.350 0.052 0.000 0.267 44 T C 2.069 176.810 174.700 0.069 0.000 1.046 44 T CA 1.477 63.627 62.100 0.083 0.000 1.139 44 T CB -0.380 68.586 68.868 0.164 0.000 0.871 44 T HN 0.556 nan 8.240 nan 0.000 0.454 45 A N 1.741 124.597 122.820 0.059 0.000 1.933 45 A HA -0.093 4.258 4.320 0.052 0.000 0.218 45 A C 2.274 179.895 177.584 0.061 0.000 1.175 45 A CA 1.366 53.436 52.037 0.054 0.000 0.628 45 A CB -0.334 18.694 19.000 0.047 0.000 0.814 45 A HN 0.436 nan 8.150 nan 0.000 0.444 46 K N -0.555 119.889 120.400 0.074 0.000 2.062 46 K HA 0.007 4.358 4.320 0.052 0.000 0.205 46 K C 1.903 178.629 176.600 0.209 0.000 1.051 46 K CA 1.132 57.500 56.287 0.134 0.000 0.941 46 K CB -0.316 32.264 32.500 0.133 0.000 0.719 46 K HN 0.275 nan 8.250 nan 0.000 0.440 47 V N 2.985 123.003 119.914 0.174 0.000 2.255 47 V HA -0.282 3.869 4.120 0.052 0.000 0.247 47 V C 2.247 178.392 176.094 0.086 0.000 1.051 47 V CA 2.260 64.671 62.300 0.185 0.000 1.018 47 V CB -0.697 31.177 31.823 0.086 0.000 0.641 47 V HN 0.484 nan 8.190 nan 0.000 0.445 48 E N 0.453 120.685 120.200 0.054 0.000 2.396 48 E HA -0.245 4.136 4.350 0.052 0.000 0.200 48 E C 1.655 178.225 176.600 -0.049 0.000 1.023 48 E CA 1.192 57.616 56.400 0.039 0.000 0.857 48 E CB -0.272 29.464 29.700 0.060 0.000 0.775 48 E HN 0.579 nan 8.360 nan 0.000 0.525 49 K N 0.027 120.325 120.400 -0.170 0.000 2.358 49 K HA 0.133 4.484 4.320 0.052 0.000 0.197 49 K C -0.326 175.628 176.600 -1.075 0.000 1.025 49 K CA -0.362 55.629 56.287 -0.493 0.000 1.104 49 K CB 0.260 32.654 32.500 -0.178 0.000 0.855 49 K HN 0.040 nan 8.250 nan 0.000 0.531 50 F N 1.560 121.009 119.950 -0.836 0.000 2.424 50 F HA 0.285 4.833 4.527 0.035 0.000 0.356 50 F C -0.570 174.787 175.800 -0.739 0.000 1.110 50 F CA -0.789 56.724 58.000 -0.812 0.000 1.161 50 F CB 0.334 38.870 39.000 -0.774 0.000 1.115 50 F HN -0.230 nan 8.300 nan 0.000 0.507 51 F N 4.910 124.401 119.950 -0.764 0.000 2.579 51 F HA 0.722 5.290 4.527 0.069 0.000 0.324 51 F C -0.589 174.896 175.800 -0.524 0.000 1.058 51 F CA -1.479 56.247 58.000 -0.456 0.000 0.944 51 F CB 1.570 40.406 39.000 -0.273 0.000 1.245 51 F HN 0.219 nan 8.300 nan 0.000 0.477 52 V N 1.441 121.342 119.914 -0.020 0.000 2.733 52 V HA 0.822 4.973 4.120 0.052 0.000 0.306 52 V C -0.765 175.337 176.094 0.012 0.000 1.084 52 V CA -0.839 61.465 62.300 0.008 0.000 0.905 52 V CB 1.504 33.348 31.823 0.035 0.000 1.010 52 V HN 1.089 nan 8.190 nan 0.000 0.424 53 A N 5.177 128.009 122.820 0.021 0.000 2.462 53 A HA 0.606 4.957 4.320 0.052 0.000 0.243 53 A C -0.187 177.360 177.584 -0.062 0.000 1.076 53 A CA 0.297 52.317 52.037 -0.028 0.000 0.773 53 A CB 1.009 20.005 19.000 -0.008 0.000 1.010 53 A HN 1.558 nan 8.150 nan 0.000 0.493 54 V N 4.380 124.230 119.914 -0.107 0.000 2.483 54 V HA 0.604 4.755 4.120 0.052 0.000 0.295 54 V C -2.329 173.619 176.094 -0.244 0.000 1.035 54 V CA -2.275 59.930 62.300 -0.157 0.000 0.896 54 V CB 2.087 33.827 31.823 -0.138 0.000 0.986 54 V HN 0.847 nan 8.190 nan 0.000 0.447 55 P HA 0.170 nan 4.420 nan 0.000 0.282 55 P C 0.716 177.662 177.300 -0.590 0.000 1.262 55 P CA 0.015 62.567 63.100 -0.912 0.000 0.773 55 P CB 1.538 32.205 31.700 -1.721 0.000 0.879 56 S N 3.274 118.861 115.700 -0.188 0.000 2.387 56 S HA -0.196 4.305 4.470 0.052 0.000 0.230 56 S C 1.470 176.160 174.600 0.149 0.000 1.035 56 S CA 0.959 59.214 58.200 0.093 0.000 1.014 56 S CB -1.489 61.899 63.200 0.314 0.000 0.836 56 S HN 0.702 nan 8.310 nan 0.000 0.466 57 W N 1.655 123.079 121.300 0.205 0.000 3.077 57 W HA 0.589 5.280 4.660 0.052 0.000 0.245 57 W C 1.655 178.236 176.519 0.102 0.000 1.316 57 W CA -0.359 57.069 57.345 0.138 0.000 1.537 57 W CB -0.644 28.951 29.460 0.225 0.000 1.131 57 W HN 0.202 nan 8.180 nan 0.000 0.695 58 G N 1.261 109.887 108.800 -0.290 0.000 2.683 58 G HA2 -0.075 3.916 3.960 0.052 0.000 0.213 58 G HA3 -0.075 3.916 3.960 0.052 0.000 0.213 58 G C 1.149 176.093 174.900 0.074 0.000 1.142 58 G CA 0.974 45.998 45.100 -0.125 0.000 0.793 58 G HN 0.435 nan 8.290 nan 0.000 0.534 59 V N -1.562 118.362 119.914 0.017 0.000 3.623 59 V HA 0.461 4.612 4.120 0.052 0.000 0.271 59 V C 1.152 177.285 176.094 0.065 0.000 1.248 59 V CA 0.066 62.376 62.300 0.017 0.000 1.156 59 V CB -0.456 31.369 31.823 0.005 0.000 0.870 59 V HN 0.192 nan 8.190 nan 0.000 0.453 60 G N -0.098 108.757 108.800 0.092 0.000 2.434 60 G HA2 0.502 4.493 3.960 0.052 0.000 0.330 60 G HA3 0.502 4.493 3.960 0.052 0.000 0.330 60 G C -0.411 174.557 174.900 0.113 0.000 1.155 60 G CA -0.433 44.717 45.100 0.084 0.000 0.917 60 G HN 0.186 nan 8.290 nan 0.000 0.493 61 T N 0.603 115.216 114.554 0.097 0.000 2.814 61 T HA 0.484 4.865 4.350 0.052 0.000 0.297 61 T C 0.924 175.680 174.700 0.093 0.000 0.956 61 T CA 0.363 62.533 62.100 0.117 0.000 1.123 61 T CB 1.117 70.053 68.868 0.113 0.000 0.902 61 T HN 0.706 nan 8.240 nan 0.000 0.528 62 G N 1.299 110.161 108.800 0.103 0.000 2.535 62 G HA2 0.728 4.719 3.960 0.052 0.000 0.303 62 G HA3 0.728 4.719 3.960 0.052 0.000 0.303 62 G C -0.035 174.916 174.900 0.084 0.000 1.237 62 G CA -0.402 44.741 45.100 0.071 0.000 0.986 62 G HN 0.961 nan 8.290 nan 0.000 0.494 63 G N -1.842 106.999 108.800 0.068 0.000 2.749 63 G HA2 0.732 4.723 3.960 0.052 0.000 0.300 63 G HA3 0.732 4.723 3.960 0.052 0.000 0.300 63 G C -0.484 174.467 174.900 0.085 0.000 1.352 63 G CA 0.358 45.509 45.100 0.084 0.000 0.789 63 G HN 1.165 nan 8.290 nan 0.000 0.509 64 T N -3.085 111.530 114.554 0.103 0.000 2.883 64 T HA 0.449 4.830 4.350 0.052 0.000 0.284 64 T C 1.381 176.103 174.700 0.035 0.000 1.041 64 T CA -0.193 61.971 62.100 0.108 0.000 1.007 64 T CB 1.813 70.814 68.868 0.221 0.000 1.220 64 T HN 0.798 nan 8.240 nan 0.000 0.552 65 R N -0.500 119.962 120.500 -0.063 0.000 2.241 65 R HA 0.045 4.416 4.340 0.052 0.000 0.224 65 R C 1.193 177.320 176.300 -0.289 0.000 1.101 65 R CA 1.275 57.252 56.100 -0.206 0.000 0.995 65 R CB -0.793 29.314 30.300 -0.322 0.000 0.870 65 R HN 0.506 nan 8.270 nan 0.000 0.463 66 F N 0.928 120.895 119.950 0.028 0.000 2.335 66 F HA 0.334 4.892 4.527 0.051 0.000 0.296 66 F C 1.161 176.947 175.800 -0.024 0.000 1.091 66 F CA 0.709 58.721 58.000 0.019 0.000 1.399 66 F CB 0.262 39.290 39.000 0.046 0.000 1.067 66 F HN 0.243 nan 8.300 nan 0.000 0.520 67 A N -0.497 122.383 122.820 0.101 0.000 2.522 67 A HA 0.622 4.973 4.320 0.052 0.000 0.294 67 A C -1.213 176.234 177.584 -0.228 0.000 1.001 67 A CA -0.881 51.068 52.037 -0.146 0.000 0.642 67 A CB 0.890 19.708 19.000 -0.303 0.000 1.326 67 A HN 0.055 nan 8.150 nan 0.000 0.435 68 R N 0.274 120.516 120.500 -0.431 0.000 2.532 68 R HA 0.687 5.058 4.340 0.052 0.000 0.297 68 R C -2.112 173.920 176.300 -0.446 0.000 0.984 68 R CA -0.478 55.460 56.100 -0.271 0.000 0.884 68 R CB 0.857 31.088 30.300 -0.115 0.000 1.182 68 R HN 0.588 nan 8.270 nan 0.000 0.442 69 F N 5.851 125.831 119.950 0.050 0.000 2.366 69 F HA 0.345 4.903 4.527 0.051 0.000 0.357 69 F C -1.593 174.234 175.800 0.045 0.000 1.107 69 F CA -1.945 56.082 58.000 0.045 0.000 1.208 69 F CB 1.010 40.038 39.000 0.046 0.000 1.464 69 F HN 0.291 nan 8.300 nan 0.000 0.501 70 P HA 0.160 nan 4.420 nan 0.000 0.269 70 P C 0.388 177.759 177.300 0.118 0.000 1.209 70 P CA 0.097 63.262 63.100 0.108 0.000 0.776 70 P CB 1.413 33.149 31.700 0.061 0.000 0.876 71 G N 1.317 110.179 108.800 0.103 0.000 2.574 71 G HA2 0.506 4.497 3.960 0.052 0.000 0.248 71 G HA3 0.506 4.497 3.960 0.052 0.000 0.248 71 G C -0.309 174.636 174.900 0.075 0.000 1.422 71 G CA -0.304 44.852 45.100 0.093 0.000 1.051 71 G HN 0.681 nan 8.290 nan 0.000 0.560 72 T N -3.740 110.856 114.554 0.069 0.000 2.928 72 T HA 0.482 4.863 4.350 0.052 0.000 0.284 72 T C 1.009 175.742 174.700 0.056 0.000 1.008 72 T CA 0.617 62.749 62.100 0.054 0.000 1.057 72 T CB 1.185 70.078 68.868 0.042 0.000 1.018 72 T HN 2.160 nan 8.240 nan 0.000 0.493 73 G N 1.515 110.339 108.800 0.041 0.000 2.295 73 G HA2 -0.184 3.807 3.960 0.052 0.000 0.287 73 G HA3 -0.184 3.807 3.960 0.052 0.000 0.287 73 G C -0.132 174.805 174.900 0.062 0.000 1.055 73 G CA -0.263 44.861 45.100 0.039 0.000 0.922 73 G HN 0.872 nan 8.290 nan 0.000 0.503 74 E N 1.017 121.251 120.200 0.057 0.000 2.344 74 E HA 0.203 4.584 4.350 0.052 0.000 0.270 74 E C -1.598 175.038 176.600 0.061 0.000 1.021 74 E CA -1.471 54.966 56.400 0.062 0.000 0.887 74 E CB 0.877 30.606 29.700 0.049 0.000 0.997 74 E HN 0.377 nan 8.360 nan 0.000 0.429 75 P HA 0.043 nan 4.420 nan 0.000 0.265 75 P C 0.238 177.578 177.300 0.066 0.000 1.193 75 P CA 0.117 63.265 63.100 0.081 0.000 0.765 75 P CB 0.821 32.577 31.700 0.093 0.000 0.823 76 R N 1.464 122.010 120.500 0.077 0.000 2.153 76 R HA 0.203 4.574 4.340 0.052 0.000 0.218 76 R C 1.323 177.670 176.300 0.078 0.000 1.072 76 R CA 1.081 57.224 56.100 0.071 0.000 0.990 76 R CB 0.034 30.382 30.300 0.080 0.000 0.889 76 R HN 0.709 nan 8.270 nan 0.000 0.452 77 G N -0.700 108.159 108.800 0.100 0.000 2.490 77 G HA2 0.088 4.079 3.960 0.052 0.000 0.308 77 G HA3 0.088 4.079 3.960 0.052 0.000 0.308 77 G C -0.167 174.783 174.900 0.083 0.000 1.286 77 G CA -0.711 44.446 45.100 0.095 0.000 0.825 77 G HN -0.032 nan 8.290 nan 0.000 0.479 78 I N -0.285 120.292 120.570 0.012 0.000 2.248 78 I HA -0.069 4.132 4.170 0.052 0.000 0.248 78 I C 2.308 178.357 176.117 -0.114 0.000 1.107 78 I CA 1.837 63.091 61.300 -0.078 0.000 1.373 78 I CB -0.430 37.434 38.000 -0.226 0.000 1.055 78 I HN 0.393 nan 8.210 nan 0.000 0.418 79 F N 0.644 120.669 119.950 0.125 0.000 2.186 79 F HA -0.163 4.395 4.527 0.052 0.000 0.299 79 F C 2.391 178.253 175.800 0.104 0.000 1.090 79 F CA 1.539 59.606 58.000 0.112 0.000 1.307 79 F CB -0.947 38.107 39.000 0.091 0.000 1.019 79 F HN 0.122 nan 8.300 nan 0.000 0.489 80 D N 0.232 120.782 120.400 0.250 0.000 2.117 80 D HA -0.111 4.560 4.640 0.052 0.000 0.198 80 D C 2.122 178.516 176.300 0.157 0.000 0.982 80 D CA 1.019 55.130 54.000 0.185 0.000 0.828 80 D CB -0.255 40.633 40.800 0.146 0.000 0.967 80 D HN 0.249 nan 8.370 nan 0.000 0.464 81 K N 0.376 120.854 120.400 0.130 0.000 2.063 81 K HA -0.069 4.282 4.320 0.052 0.000 0.208 81 K C 2.301 178.957 176.600 0.092 0.000 1.048 81 K CA 0.641 56.990 56.287 0.105 0.000 0.928 81 K CB -0.114 32.449 32.500 0.105 0.000 0.713 81 K HN 0.162 nan 8.250 nan 0.000 0.442 82 L N 1.064 122.352 121.223 0.107 0.000 2.093 82 L HA -0.199 4.172 4.340 0.052 0.000 0.208 82 L C 1.874 178.799 176.870 0.091 0.000 1.085 82 L CA 1.013 55.908 54.840 0.092 0.000 0.755 82 L CB -0.501 41.642 42.059 0.140 0.000 0.904 82 L HN 0.183 nan 8.230 nan 0.000 0.435 83 D N 0.197 120.681 120.400 0.141 0.000 2.117 83 D HA -0.180 4.491 4.640 0.052 0.000 0.197 83 D C 1.744 178.126 176.300 0.137 0.000 0.987 83 D CA 1.267 55.360 54.000 0.155 0.000 0.829 83 D CB -0.137 40.784 40.800 0.202 0.000 0.961 83 D HN 0.302 nan 8.370 nan 0.000 0.460 84 D N -0.415 120.064 120.400 0.132 0.000 2.149 84 D HA -0.063 4.608 4.640 0.052 0.000 0.201 84 D C 2.138 178.413 176.300 -0.043 0.000 0.972 84 D CA 0.384 54.426 54.000 0.070 0.000 0.835 84 D CB -0.434 40.431 40.800 0.108 0.000 0.966 84 D HN 0.209 nan 8.370 nan 0.000 0.476 85 C N 0.977 120.260 119.300 -0.029 0.000 2.435 85 C HA 0.045 4.536 4.460 0.052 0.000 0.279 85 C C 2.837 177.772 174.990 -0.092 0.000 1.321 85 C CA 0.536 59.508 59.018 -0.075 0.000 1.752 85 C CB -0.934 26.764 27.740 -0.071 0.000 1.959 85 C HN 0.346 nan 8.230 nan 0.000 0.500 86 A N 0.455 123.237 122.820 -0.064 0.000 1.940 86 A HA -0.109 4.242 4.320 0.052 0.000 0.219 86 A C 2.260 179.789 177.584 -0.092 0.000 1.176 86 A CA 2.086 54.083 52.037 -0.066 0.000 0.631 86 A CB -0.650 18.338 19.000 -0.020 0.000 0.814 86 A HN 0.377 nan 8.150 nan 0.000 0.446 87 V N 0.373 120.204 119.914 -0.138 0.000 2.295 87 V HA -0.300 3.851 4.120 0.052 0.000 0.246 87 V C 2.429 178.432 176.094 -0.152 0.000 1.049 87 V CA 2.172 64.356 62.300 -0.194 0.000 1.024 87 V CB -0.743 30.852 31.823 -0.380 0.000 0.648 87 V HN 0.604 nan 8.190 nan 0.000 0.447 88 I N -0.006 120.465 120.570 -0.165 0.000 2.208 88 I HA -0.301 3.900 4.170 0.052 0.000 0.245 88 I C 2.644 178.697 176.117 -0.107 0.000 1.097 88 I CA 1.929 63.138 61.300 -0.151 0.000 1.363 88 I CB -0.484 37.422 38.000 -0.157 0.000 1.051 88 I HN 0.361 nan 8.210 nan 0.000 0.413 89 Q N 1.269 121.007 119.800 -0.103 0.000 2.079 89 Q HA -0.255 4.116 4.340 0.052 0.000 0.200 89 Q C 2.128 178.086 176.000 -0.069 0.000 0.974 89 Q CA 1.783 57.531 55.803 -0.091 0.000 0.840 89 Q CB -0.393 28.275 28.738 -0.117 0.000 0.898 89 Q HN 0.526 nan 8.270 nan 0.000 0.430 90 Q N -0.571 119.189 119.800 -0.067 0.000 2.084 90 Q HA -0.125 4.246 4.340 0.052 0.000 0.202 90 Q C 1.936 177.917 176.000 -0.032 0.000 0.978 90 Q CA 1.589 57.364 55.803 -0.045 0.000 0.844 90 Q CB -0.064 28.651 28.738 -0.040 0.000 0.898 90 Q HN 0.533 nan 8.270 nan 0.000 0.426 91 L N -0.133 121.067 121.223 -0.038 0.000 2.179 91 L HA -0.052 4.319 4.340 0.052 0.000 0.208 91 L C 2.555 179.414 176.870 -0.019 0.000 1.096 91 L CA 1.492 56.318 54.840 -0.023 0.000 0.779 91 L CB -0.347 41.699 42.059 -0.023 0.000 0.922 91 L HN 0.404 nan 8.230 nan 0.000 0.443 92 T N -5.074 109.464 114.554 -0.027 0.000 3.034 92 T HA 0.057 4.438 4.350 0.052 0.000 0.248 92 T C 1.133 175.847 174.700 0.024 0.000 1.040 92 T CA -0.324 61.771 62.100 -0.008 0.000 1.107 92 T CB 0.244 69.100 68.868 -0.021 0.000 0.932 92 T HN 0.094 nan 8.240 nan 0.000 0.474 93 R N 0.385 120.895 120.500 0.018 0.000 3.875 93 R HA -0.143 4.228 4.340 0.052 0.000 0.321 93 R C 0.839 177.231 176.300 0.154 0.000 1.196 93 R CA 0.875 57.007 56.100 0.054 0.000 0.868 93 R CB -2.440 27.905 30.300 0.074 0.000 1.333 93 R HN 0.718 nan 8.270 nan 0.000 0.522 94 A N -0.409 122.482 122.820 0.119 0.000 2.469 94 A HA 0.170 4.521 4.320 0.052 0.000 0.245 94 A C 0.874 178.542 177.584 0.140 0.000 1.221 94 A CA 0.870 53.035 52.037 0.214 0.000 0.946 94 A CB 0.487 19.564 19.000 0.128 0.000 1.049 94 A HN 0.295 nan 8.150 nan 0.000 0.529 95 T N -3.045 111.510 114.554 0.003 0.000 3.514 95 T HA 0.417 4.798 4.350 0.052 0.000 0.259 95 T C -2.238 172.363 174.700 -0.165 0.000 1.466 95 T CA -1.236 60.822 62.100 -0.070 0.000 1.562 95 T CB 0.811 69.633 68.868 -0.077 0.000 0.924 95 T HN -0.036 nan 8.240 nan 0.000 0.678 96 P HA -0.007 nan 4.420 nan 0.000 0.218 96 P C 0.172 177.294 177.300 -0.296 0.000 1.149 96 P CA 0.898 63.780 63.100 -0.362 0.000 0.817 96 P CB 0.168 31.477 31.700 -0.652 0.000 0.785 97 N N -0.953 117.600 118.700 -0.245 0.000 2.319 97 N HA 0.316 5.087 4.740 0.052 0.000 0.305 97 N C -0.995 174.404 175.510 -0.184 0.000 1.103 97 N CA -0.558 52.356 53.050 -0.227 0.000 0.815 97 N CB 2.249 40.639 38.487 -0.161 0.000 1.288 97 N HN -0.298 nan 8.380 nan 0.000 0.493 98 V N 0.519 120.302 119.914 -0.218 0.000 2.581 98 V HA 0.350 4.501 4.120 0.052 0.000 0.303 98 V C 0.300 176.418 176.094 0.040 0.000 1.041 98 V CA -0.657 61.573 62.300 -0.116 0.000 0.907 98 V CB 1.823 33.560 31.823 -0.144 0.000 0.994 98 V HN 0.587 nan 8.190 nan 0.000 0.442 99 S N 3.921 119.663 115.700 0.069 0.000 2.429 99 S HA 0.643 5.144 4.470 0.052 0.000 0.302 99 S C -0.479 174.333 174.600 0.354 0.000 1.115 99 S CA -0.430 57.886 58.200 0.193 0.000 1.095 99 S CB 0.414 63.713 63.200 0.165 0.000 0.987 99 S HN 0.432 nan 8.310 nan 0.000 0.474 100 L N 4.313 125.753 121.223 0.361 0.000 2.399 100 L HA 0.479 4.850 4.340 0.052 0.000 0.266 100 L C 0.413 177.514 176.870 0.385 0.000 1.114 100 L CA -0.003 55.068 54.840 0.385 0.000 0.804 100 L CB 0.684 42.890 42.059 0.244 0.000 1.146 100 L HN 0.602 nan 8.230 nan 0.000 0.451 101 H N 3.328 122.600 119.070 0.336 0.000 2.609 101 H HA 0.472 5.059 4.556 0.052 0.000 0.344 101 H C -1.079 174.265 175.328 0.027 0.000 1.040 101 H CA -0.572 55.542 56.048 0.110 0.000 1.216 101 H CB 1.471 31.255 29.762 0.036 0.000 1.529 101 H HN 0.221 nan 8.280 nan 0.000 0.519 102 I N 6.720 127.335 120.570 0.075 0.000 2.460 102 I HA 0.192 4.393 4.170 0.052 0.000 0.298 102 I C -1.592 174.547 176.117 0.037 0.000 0.989 102 I CA -2.649 58.701 61.300 0.082 0.000 1.173 102 I CB 1.795 39.823 38.000 0.046 0.000 1.338 102 I HN 0.459 nan 8.210 nan 0.000 0.456 103 P HA -0.030 nan 4.420 nan 0.000 0.249 103 P C 1.120 178.530 177.300 0.183 0.000 1.229 103 P CA 0.432 63.580 63.100 0.080 0.000 0.788 103 P CB 0.213 31.949 31.700 0.059 0.000 1.072 104 W N 2.084 123.438 121.300 0.090 0.000 2.318 104 W HA -0.125 4.565 4.660 0.051 0.000 0.313 104 W C 0.943 177.512 176.519 0.082 0.000 1.221 104 W CA 1.232 58.621 57.345 0.074 0.000 1.266 104 W CB -1.756 27.747 29.460 0.072 0.000 1.150 104 W HN 0.122 nan 8.180 nan 0.000 0.496 105 D N 0.069 120.669 120.400 0.334 0.000 2.395 105 D HA -0.001 4.670 4.640 0.052 0.000 0.226 105 D C 0.609 176.957 176.300 0.081 0.000 1.146 105 D CA 0.161 54.269 54.000 0.181 0.000 0.830 105 D CB -0.141 40.779 40.800 0.200 0.000 0.958 105 D HN -0.204 nan 8.370 nan 0.000 0.501 106 K N 1.512 121.973 120.400 0.102 0.000 2.451 106 K HA 0.382 4.733 4.320 0.052 0.000 0.280 106 K C -0.057 176.570 176.600 0.045 0.000 1.020 106 K CA 0.199 56.524 56.287 0.064 0.000 1.008 106 K CB 0.733 33.280 32.500 0.079 0.000 0.917 106 K HN 0.188 nan 8.250 nan 0.000 0.478 107 A N 3.119 125.957 122.820 0.029 0.000 2.483 107 A HA 0.171 4.522 4.320 0.052 0.000 0.294 107 A C -1.507 176.116 177.584 0.066 0.000 1.077 107 A CA -0.816 51.260 52.037 0.066 0.000 0.633 107 A CB 0.372 19.388 19.000 0.027 0.000 1.318 107 A HN 0.621 nan 8.150 nan 0.000 0.455 108 D N 0.585 121.058 120.400 0.122 0.000 2.382 108 D HA 0.393 5.064 4.640 0.052 0.000 0.259 108 D C -1.536 174.801 176.300 0.062 0.000 1.224 108 D CA -0.967 53.085 54.000 0.087 0.000 0.894 108 D CB 0.931 41.792 40.800 0.102 0.000 1.127 108 D HN 0.107 nan 8.370 nan 0.000 0.487 109 P HA -0.224 nan 4.420 nan 0.000 0.217 109 P C 0.807 178.098 177.300 -0.014 0.000 1.151 109 P CA 1.608 64.685 63.100 -0.039 0.000 0.849 109 P CB 0.185 31.862 31.700 -0.038 0.000 0.787 110 K N -0.615 119.801 120.400 0.025 0.000 2.026 110 K HA -0.146 4.205 4.320 0.052 0.000 0.208 110 K C 2.070 178.720 176.600 0.084 0.000 1.048 110 K CA 1.071 57.384 56.287 0.043 0.000 0.929 110 K CB -0.396 32.127 32.500 0.039 0.000 0.713 110 K HN 0.149 nan 8.250 nan 0.000 0.439 111 E N 1.210 121.485 120.200 0.125 0.000 2.038 111 E HA -0.190 4.191 4.350 0.052 0.000 0.195 111 E C 2.193 178.987 176.600 0.325 0.000 1.000 111 E CA 1.141 57.672 56.400 0.218 0.000 0.803 111 E CB -0.319 29.582 29.700 0.335 0.000 0.750 111 E HN 0.274 nan 8.360 nan 0.000 0.448 112 L N 0.621 121.985 121.223 0.234 0.000 1.970 112 L HA -0.239 4.132 4.340 0.052 0.000 0.212 112 L C 2.657 179.643 176.870 0.194 0.000 1.071 112 L CA 1.480 56.399 54.840 0.132 0.000 0.751 112 L CB -0.580 41.353 42.059 -0.210 0.000 0.889 112 L HN 0.074 nan 8.230 nan 0.000 0.432 113 K N 0.444 120.881 120.400 0.062 0.000 2.032 113 K HA -0.166 4.185 4.320 0.052 0.000 0.209 113 K C 2.047 178.783 176.600 0.228 0.000 1.048 113 K CA 1.733 58.130 56.287 0.183 0.000 0.927 113 K CB -0.537 32.008 32.500 0.075 0.000 0.712 113 K HN 0.269 nan 8.250 nan 0.000 0.441 114 A N 0.497 123.415 122.820 0.163 0.000 1.908 114 A HA -0.195 4.156 4.320 0.052 0.000 0.218 114 A C 2.189 179.866 177.584 0.156 0.000 1.181 114 A CA 2.015 54.132 52.037 0.133 0.000 0.627 114 A CB -0.586 18.473 19.000 0.097 0.000 0.818 114 A HN 0.295 nan 8.150 nan 0.000 0.445 115 R N -0.131 120.503 120.500 0.224 0.000 2.062 115 R HA -0.030 4.341 4.340 0.052 0.000 0.231 115 R C 2.252 178.671 176.300 0.199 0.000 1.136 115 R CA 1.936 58.177 56.100 0.234 0.000 0.948 115 R CB -1.459 29.069 30.300 0.378 0.000 0.845 115 R HN 0.382 nan 8.270 nan 0.000 0.430 116 G N 0.442 109.403 108.800 0.269 0.000 2.440 116 G HA2 -0.260 3.731 3.960 0.052 0.000 0.218 116 G HA3 -0.260 3.731 3.960 0.052 0.000 0.218 116 G C 1.000 175.923 174.900 0.038 0.000 1.154 116 G CA 1.120 46.279 45.100 0.098 0.000 0.767 116 G HN 0.368 nan 8.290 nan 0.000 0.552 117 D N 0.989 121.449 120.400 0.100 0.000 2.144 117 D HA -0.035 4.636 4.640 0.052 0.000 0.199 117 D C 2.761 179.081 176.300 0.034 0.000 0.984 117 D CA 1.181 55.213 54.000 0.054 0.000 0.834 117 D CB -0.273 40.571 40.800 0.073 0.000 0.955 117 D HN 0.355 nan 8.370 nan 0.000 0.465 118 A N 0.447 123.299 122.820 0.053 0.000 1.968 118 A HA -0.000 4.351 4.320 0.052 0.000 0.217 118 A C 2.222 179.823 177.584 0.028 0.000 1.169 118 A CA 0.514 52.576 52.037 0.041 0.000 0.638 118 A CB -0.416 18.616 19.000 0.054 0.000 0.812 118 A HN 0.176 nan 8.150 nan 0.000 0.446 119 L N -1.224 120.015 121.223 0.026 0.000 2.558 119 L HA 0.201 4.572 4.340 0.052 0.000 0.225 119 L C 1.505 178.355 176.870 -0.034 0.000 1.128 119 L CA 0.523 55.366 54.840 0.007 0.000 0.868 119 L CB -0.045 42.024 42.059 0.017 0.000 1.006 119 L HN 0.559 nan 8.230 nan 0.000 0.454 120 G N 0.984 109.757 108.800 -0.045 0.000 2.182 120 G HA2 -0.257 3.734 3.960 0.052 0.000 0.248 120 G HA3 -0.257 3.734 3.960 0.052 0.000 0.248 120 G C -0.161 174.660 174.900 -0.133 0.000 1.042 120 G CA -0.093 44.962 45.100 -0.076 0.000 0.775 120 G HN 0.232 nan 8.290 nan 0.000 0.501 121 L N -0.257 120.866 121.223 -0.167 0.000 2.362 121 L HA 0.808 5.179 4.340 0.052 0.000 0.271 121 L C 0.989 177.622 176.870 -0.395 0.000 1.002 121 L CA -0.583 54.088 54.840 -0.283 0.000 0.818 121 L CB 2.000 43.870 42.059 -0.316 0.000 1.298 121 L HN 0.218 nan 8.230 nan 0.000 0.420 122 G N 0.695 109.245 108.800 -0.416 0.000 2.613 122 G HA2 0.711 4.702 3.960 0.052 0.000 0.303 122 G HA3 0.711 4.702 3.960 0.052 0.000 0.303 122 G C -1.424 173.099 174.900 -0.629 0.000 1.312 122 G CA -0.399 44.476 45.100 -0.375 0.000 1.036 122 G HN 0.288 nan 8.290 nan 0.000 0.513 123 F N -0.061 119.867 119.950 -0.037 0.000 2.493 123 F HA 0.351 4.910 4.527 0.053 0.000 0.329 123 F C 0.435 176.208 175.800 -0.046 0.000 1.126 123 F CA -0.788 57.197 58.000 -0.025 0.000 0.937 123 F CB 2.178 41.177 39.000 -0.002 0.000 1.146 123 F HN 0.362 nan 8.300 nan 0.000 0.442 124 D N 1.313 121.776 120.400 0.104 0.000 2.475 124 D HA 0.509 5.180 4.640 0.052 0.000 0.286 124 D C -0.068 176.258 176.300 0.043 0.000 1.205 124 D CA -0.291 53.734 54.000 0.042 0.000 1.092 124 D CB 1.325 42.143 40.800 0.030 0.000 1.147 124 D HN 0.600 nan 8.370 nan 0.000 0.575 125 A N 0.657 123.507 122.820 0.050 0.000 2.561 125 A HA 0.116 4.467 4.320 0.052 0.000 0.234 125 A C 0.567 178.206 177.584 0.093 0.000 1.055 125 A CA 0.245 52.311 52.037 0.048 0.000 0.756 125 A CB 0.005 19.135 19.000 0.218 0.000 0.986 125 A HN 0.403 nan 8.150 nan 0.000 0.505 126 M N 2.156 121.784 119.600 0.047 0.000 2.255 126 M HA 0.228 4.739 4.480 0.052 0.000 0.336 126 M C 0.026 176.357 176.300 0.052 0.000 1.135 126 M CA 0.088 55.434 55.300 0.077 0.000 1.145 126 M CB 0.367 33.026 32.600 0.097 0.000 1.473 126 M HN 0.668 nan 8.290 nan 0.000 0.462 127 N N 1.054 119.719 118.700 -0.058 0.000 2.448 127 N HA 0.300 5.071 4.740 0.052 0.000 0.279 127 N C -0.904 174.362 175.510 -0.406 0.000 1.025 127 N CA -0.195 52.691 53.050 -0.273 0.000 0.898 127 N CB 1.791 39.924 38.487 -0.591 0.000 1.303 127 N HN 0.623 nan 8.380 nan 0.000 0.495 128 S N 1.603 117.188 115.700 -0.191 0.000 2.617 128 S HA 0.328 4.829 4.470 0.052 0.000 0.269 128 S C 0.035 174.658 174.600 0.039 0.000 1.292 128 S CA -0.731 57.432 58.200 -0.061 0.000 1.010 128 S CB 1.592 64.766 63.200 -0.044 0.000 0.944 128 S HN 0.536 nan 8.310 nan 0.000 0.536 129 N N 0.857 119.648 118.700 0.151 0.000 2.617 129 N HA 0.240 5.011 4.740 0.052 0.000 0.263 129 N C -0.614 174.529 175.510 -0.611 0.000 1.074 129 N CA -0.359 52.438 53.050 -0.422 0.000 0.841 129 N CB 1.296 39.341 38.487 -0.737 0.000 1.221 129 N HN 0.865 nan 8.380 nan 0.000 0.529 130 T N 0.068 114.294 114.554 -0.548 0.000 3.380 130 T HA 0.230 4.611 4.350 0.052 0.000 0.289 130 T C 0.313 174.684 174.700 -0.549 0.000 1.012 130 T CA -0.510 61.130 62.100 -0.766 0.000 0.944 130 T CB -1.249 67.032 68.868 -0.978 0.000 1.172 130 T HN 0.254 nan 8.240 nan 0.000 0.502 131 F N 0.439 120.256 119.950 -0.220 0.000 2.698 131 F HA 0.690 5.248 4.527 0.051 0.000 0.304 131 F C 0.068 175.874 175.800 0.011 0.000 1.108 131 F CA -1.085 56.826 58.000 -0.148 0.000 1.263 131 F CB -0.234 38.636 39.000 -0.216 0.000 1.013 131 F HN 0.319 nan 8.300 nan 0.000 0.532 132 S N -1.430 114.211 115.700 -0.099 0.000 2.552 132 S HA 0.464 4.965 4.470 0.052 0.000 0.272 132 S C -1.823 172.787 174.600 0.017 0.000 1.150 132 S CA -0.959 57.246 58.200 0.008 0.000 0.849 132 S CB 1.970 65.161 63.200 -0.015 0.000 1.113 132 S HN 0.011 nan 8.310 nan 0.000 0.458 133 D N 1.154 121.556 120.400 0.004 0.000 2.177 133 D HA 0.724 5.395 4.640 0.052 0.000 0.247 133 D C 0.012 176.277 176.300 -0.059 0.000 1.063 133 D CA 0.005 53.963 54.000 -0.070 0.000 0.867 133 D CB 1.749 42.491 40.800 -0.097 0.000 1.168 133 D HN 0.877 nan 8.370 nan 0.000 0.445 134 A N 2.589 125.354 122.820 -0.092 0.000 2.294 134 A HA 0.677 5.028 4.320 0.052 0.000 0.330 134 A C -2.405 175.144 177.584 -0.059 0.000 1.133 134 A CA -1.465 50.539 52.037 -0.054 0.000 0.836 134 A CB 0.413 19.375 19.000 -0.062 0.000 1.190 134 A HN 0.328 nan 8.150 nan 0.000 0.492 135 P HA 0.257 nan 4.420 nan 0.000 0.264 135 P C 1.037 178.307 177.300 -0.049 0.000 1.183 135 P CA 1.939 65.019 63.100 -0.033 0.000 0.763 135 P CB 0.551 32.245 31.700 -0.011 0.000 0.807 136 G N 1.412 110.176 108.800 -0.060 0.000 2.189 136 G HA2 -0.343 3.648 3.960 0.052 0.000 0.267 136 G HA3 -0.343 3.648 3.960 0.052 0.000 0.267 136 G C 0.380 175.216 174.900 -0.106 0.000 0.975 136 G CA 0.175 45.232 45.100 -0.072 0.000 0.644 136 G HN 0.688 nan 8.290 nan 0.000 0.537 137 Q N 0.243 119.967 119.800 -0.128 0.000 2.286 137 Q HA 0.470 4.841 4.340 0.052 0.000 0.290 137 Q C 1.785 177.645 176.000 -0.232 0.000 1.049 137 Q CA 0.677 56.370 55.803 -0.183 0.000 0.923 137 Q CB 0.608 29.208 28.738 -0.230 0.000 1.183 137 Q HN 0.730 nan 8.270 nan 0.000 0.383 138 A N 5.250 127.898 122.820 -0.286 0.000 1.929 138 A HA -0.072 4.279 4.320 0.052 0.000 0.216 138 A C 0.169 177.353 177.584 -0.668 0.000 1.176 138 A CA 1.021 52.781 52.037 -0.462 0.000 0.628 138 A CB 0.023 18.705 19.000 -0.530 0.000 0.816 138 A HN 0.804 nan 8.150 nan 0.000 0.444 139 H N -0.674 118.252 119.070 -0.240 0.000 2.529 139 H HA 0.409 4.996 4.556 0.052 0.000 0.348 139 H C -0.669 174.397 175.328 -0.437 0.000 1.079 139 H CA -0.571 55.309 56.048 -0.279 0.000 1.198 139 H CB 1.505 31.110 29.762 -0.261 0.000 1.521 139 H HN 0.227 nan 8.280 nan 0.000 0.514 140 S N 1.866 117.452 115.700 -0.191 0.000 2.576 140 S HA 0.061 4.562 4.470 0.052 0.000 0.276 140 S C 0.104 174.611 174.600 -0.155 0.000 1.339 140 S CA -0.339 57.726 58.200 -0.225 0.000 1.039 140 S CB 0.229 63.373 63.200 -0.094 0.000 0.902 140 S HN 0.443 nan 8.310 nan 0.000 0.516 141 Y N 2.943 123.243 120.300 0.000 0.000 2.532 141 Y HA 0.295 4.876 4.550 0.052 0.000 0.283 141 Y C 1.769 177.684 175.900 0.025 0.000 1.181 141 Y CA -0.518 57.607 58.100 0.042 0.000 1.256 141 Y CB -0.507 37.942 38.460 -0.019 0.000 1.112 141 Y HN 0.736 nan 8.280 nan 0.000 0.521 142 K N 0.062 120.492 120.400 0.050 0.000 2.059 142 K HA -0.226 4.125 4.320 0.052 0.000 0.212 142 K C 0.254 176.727 176.600 -0.211 0.000 1.050 142 K CA 1.951 58.129 56.287 -0.182 0.000 0.927 142 K CB -0.192 32.028 32.500 -0.466 0.000 0.714 142 K HN 0.302 nan 8.250 nan 0.000 0.447 143 Y N -0.074 120.323 120.300 0.162 0.000 2.625 143 Y HA 0.345 4.926 4.550 0.052 0.000 0.285 143 Y C 0.579 176.452 175.900 -0.046 0.000 1.168 143 Y CA 0.144 58.251 58.100 0.011 0.000 1.250 143 Y CB 0.840 39.225 38.460 -0.125 0.000 1.130 143 Y HN 0.329 nan 8.280 nan 0.000 0.526 144 G N -0.736 108.207 108.800 0.237 0.000 2.355 144 G HA2 0.202 4.193 3.960 0.052 0.000 0.619 144 G HA3 0.202 4.193 3.960 0.052 0.000 0.619 144 G C -0.015 175.087 174.900 0.337 0.000 1.337 144 G CA -0.264 44.957 45.100 0.201 0.000 0.993 144 G HN 0.294 nan 8.290 nan 0.000 0.599 145 S N -1.129 114.654 115.700 0.138 0.000 4.163 145 S HA 0.351 4.852 4.470 0.052 0.000 0.164 145 S C 2.026 176.654 174.600 0.047 0.000 0.896 145 S CA 0.555 58.750 58.200 -0.008 0.000 1.125 145 S CB -0.239 62.617 63.200 -0.574 0.000 1.698 145 S HN 0.894 nan 8.310 nan 0.000 0.817 146 L N 2.812 124.018 121.223 -0.029 0.000 2.265 146 L HA 0.047 4.418 4.340 0.052 0.000 0.215 146 L C 2.172 179.084 176.870 0.069 0.000 1.117 146 L CA 1.479 56.309 54.840 -0.017 0.000 0.782 146 L CB -0.518 41.477 42.059 -0.107 0.000 0.914 146 L HN 0.707 nan 8.230 nan 0.000 0.441 147 S N -3.317 112.473 115.700 0.150 0.000 2.578 147 S HA 0.048 4.549 4.470 0.052 0.000 0.231 147 S C 0.717 175.413 174.600 0.161 0.000 0.994 147 S CA -0.598 57.708 58.200 0.177 0.000 0.956 147 S CB -0.273 63.062 63.200 0.226 0.000 0.870 147 S HN 0.301 nan 8.310 nan 0.000 0.494 148 H N 2.946 122.069 119.070 0.088 0.000 2.948 148 H HA 0.045 4.632 4.556 0.051 0.000 0.351 148 H C 1.630 176.996 175.328 0.065 0.000 1.079 148 H CA 1.710 57.818 56.048 0.099 0.000 1.407 148 H CB 1.401 31.235 29.762 0.121 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 0.988 115.627 114.554 0.142 0.000 2.915 149 T HA -0.159 4.222 4.350 0.052 0.000 0.269 149 T C 0.947 175.779 174.700 0.221 0.000 1.071 149 T CA 0.642 62.826 62.100 0.141 0.000 1.132 149 T CB -0.081 68.802 68.868 0.026 0.000 0.878 149 T HN 0.443 nan 8.240 nan 0.000 0.479 150 N N 1.145 120.115 118.700 0.449 0.000 2.411 150 N HA 0.514 5.285 4.740 0.052 0.000 0.259 150 N C 1.147 176.642 175.510 -0.025 0.000 1.103 150 N CA 0.350 53.459 53.050 0.099 0.000 0.954 150 N CB 1.014 39.442 38.487 -0.099 0.000 1.085 150 N HN 0.223 nan 8.380 nan 0.000 0.485 151 A N 4.121 126.919 122.820 -0.037 0.000 1.917 151 A HA -0.175 4.176 4.320 0.052 0.000 0.219 151 A C 2.111 179.627 177.584 -0.115 0.000 1.182 151 A CA 2.047 54.052 52.037 -0.052 0.000 0.633 151 A CB -1.239 17.737 19.000 -0.040 0.000 0.819 151 A HN 0.784 nan 8.150 nan 0.000 0.448 152 A N -1.218 121.477 122.820 -0.208 0.000 1.933 152 A HA -0.086 4.265 4.320 0.052 0.000 0.218 152 A C 2.293 179.632 177.584 -0.409 0.000 1.175 152 A CA 2.306 54.154 52.037 -0.315 0.000 0.628 152 A CB -1.221 17.498 19.000 -0.469 0.000 0.814 152 A HN 0.457 nan 8.150 nan 0.000 0.444 153 T N -0.279 113.980 114.554 -0.492 0.000 2.777 153 T HA -0.122 4.259 4.350 0.052 0.000 0.266 153 T C 2.047 176.726 174.700 -0.035 0.000 1.040 153 T CA 1.440 63.345 62.100 -0.325 0.000 1.141 153 T CB -0.228 68.300 68.868 -0.567 0.000 0.868 153 T HN 0.527 nan 8.240 nan 0.000 0.444 154 R N 1.148 121.629 120.500 -0.031 0.000 2.081 154 R HA 0.035 4.406 4.340 0.052 0.000 0.235 154 R C 2.871 179.178 176.300 0.011 0.000 1.131 154 R CA 1.299 57.413 56.100 0.022 0.000 0.960 154 R CB -0.577 29.732 30.300 0.016 0.000 0.856 154 R HN 0.363 nan 8.270 nan 0.000 0.436 155 A N 1.314 124.125 122.820 -0.015 0.000 1.908 155 A HA -0.266 4.085 4.320 0.052 0.000 0.218 155 A C 2.150 179.755 177.584 0.034 0.000 1.181 155 A CA 1.557 53.592 52.037 -0.004 0.000 0.627 155 A CB -0.577 18.413 19.000 -0.017 0.000 0.818 155 A HN 0.414 nan 8.150 nan 0.000 0.445 156 Q N -0.610 119.231 119.800 0.067 0.000 2.124 156 Q HA -0.126 4.245 4.340 0.052 0.000 0.202 156 Q C 2.154 178.261 176.000 0.178 0.000 0.977 156 Q CA 1.552 57.431 55.803 0.128 0.000 0.850 156 Q CB -0.322 28.518 28.738 0.169 0.000 0.901 156 Q HN 0.610 nan 8.270 nan 0.000 0.429 157 A N -0.070 122.860 122.820 0.184 0.000 1.898 157 A HA -0.100 4.251 4.320 0.052 0.000 0.216 157 A C 2.196 179.819 177.584 0.066 0.000 1.181 157 A CA 1.347 53.455 52.037 0.118 0.000 0.620 157 A CB -0.645 18.341 19.000 -0.023 0.000 0.819 157 A HN 0.292 nan 8.150 nan 0.000 0.442 158 V N 0.182 120.110 119.914 0.024 0.000 2.295 158 V HA -0.243 3.908 4.120 0.052 0.000 0.246 158 V C 2.637 178.727 176.094 -0.006 0.000 1.049 158 V CA 2.435 64.727 62.300 -0.015 0.000 1.024 158 V CB -0.706 31.099 31.823 -0.031 0.000 0.648 158 V HN 0.701 nan 8.190 nan 0.000 0.447 159 E N -0.043 120.171 120.200 0.023 0.000 2.085 159 E HA -0.263 4.118 4.350 0.052 0.000 0.194 159 E C 2.211 178.827 176.600 0.027 0.000 0.994 159 E CA 1.778 58.187 56.400 0.016 0.000 0.801 159 E CB -0.533 29.186 29.700 0.032 0.000 0.743 159 E HN 0.758 nan 8.360 nan 0.000 0.453 160 H N -0.018 119.045 119.070 -0.011 0.000 2.353 160 H HA -0.076 4.511 4.556 0.052 0.000 0.300 160 H C 1.686 176.988 175.328 -0.042 0.000 1.090 160 H CA 1.611 57.648 56.048 -0.019 0.000 1.327 160 H CB 0.055 29.818 29.762 0.001 0.000 1.383 160 H HN 0.200 nan 8.280 nan 0.000 0.508 161 N N 0.650 119.229 118.700 -0.202 0.000 2.166 161 N HA -0.115 4.656 4.740 0.052 0.000 0.186 161 N C 2.319 177.710 175.510 -0.198 0.000 1.019 161 N CA 0.909 53.815 53.050 -0.239 0.000 0.856 161 N CB -0.018 38.403 38.487 -0.110 0.000 0.993 161 N HN 0.382 nan 8.380 nan 0.000 0.426 162 L N 1.220 122.354 121.223 -0.149 0.000 2.141 162 L HA -0.114 4.257 4.340 0.052 0.000 0.209 162 L C 2.463 179.236 176.870 -0.161 0.000 1.094 162 L CA 0.952 55.702 54.840 -0.150 0.000 0.763 162 L CB -0.336 41.654 42.059 -0.115 0.000 0.908 162 L HN 0.220 nan 8.230 nan 0.000 0.437 163 E N -0.216 119.892 120.200 -0.153 0.000 2.150 163 E HA -0.224 4.157 4.350 0.052 0.000 0.193 163 E C 2.285 178.794 176.600 -0.150 0.000 0.985 163 E CA 1.427 57.748 56.400 -0.131 0.000 0.814 163 E CB 0.045 29.688 29.700 -0.094 0.000 0.752 163 E HN 0.555 nan 8.360 nan 0.000 0.466 164 C N 0.396 119.567 119.300 -0.216 0.000 2.440 164 C HA -0.048 4.443 4.460 0.052 0.000 0.278 164 C C 2.524 177.486 174.990 -0.047 0.000 1.295 164 C CA 0.218 59.144 59.018 -0.154 0.000 1.738 164 C CB -0.800 26.811 27.740 -0.215 0.000 1.987 164 C HN 0.490 nan 8.230 nan 0.000 0.492 165 I N 0.794 121.295 120.570 -0.115 0.000 2.226 165 I HA -0.162 4.039 4.170 0.052 0.000 0.245 165 I C 2.589 178.543 176.117 -0.272 0.000 1.100 165 I CA 1.308 62.452 61.300 -0.260 0.000 1.374 165 I CB -0.526 37.187 38.000 -0.479 0.000 1.057 165 I HN 0.349 nan 8.210 nan 0.000 0.413 166 E N 0.930 121.011 120.200 -0.197 0.000 2.051 166 E HA -0.175 4.206 4.350 0.052 0.000 0.192 166 E C 2.280 178.837 176.600 -0.072 0.000 0.991 166 E CA 1.302 57.613 56.400 -0.149 0.000 0.799 166 E CB -0.258 29.371 29.700 -0.119 0.000 0.748 166 E HN 0.527 nan 8.360 nan 0.000 0.449 167 I N 0.710 121.252 120.570 -0.045 0.000 2.226 167 I HA -0.196 4.005 4.170 0.052 0.000 0.245 167 I C 2.486 178.613 176.117 0.016 0.000 1.100 167 I CA 1.337 62.622 61.300 -0.024 0.000 1.374 167 I CB -0.625 37.358 38.000 -0.029 0.000 1.057 167 I HN 0.116 nan 8.210 nan 0.000 0.413 168 G N 0.952 109.825 108.800 0.121 0.000 2.418 168 G HA2 -0.228 3.763 3.960 0.052 0.000 0.217 168 G HA3 -0.228 3.763 3.960 0.052 0.000 0.217 168 G C 1.712 176.806 174.900 0.322 0.000 1.158 168 G CA 0.513 45.776 45.100 0.271 0.000 0.771 168 G HN 0.322 nan 8.290 nan 0.000 0.545 169 K N 0.569 121.141 120.400 0.287 0.000 2.152 169 K HA 0.019 4.370 4.320 0.052 0.000 0.206 169 K C 2.698 179.359 176.600 0.102 0.000 1.048 169 K CA 1.033 57.443 56.287 0.205 0.000 0.933 169 K CB -0.143 32.336 32.500 -0.035 0.000 0.721 169 K HN 0.296 nan 8.250 nan 0.000 0.447 170 A N 1.172 124.016 122.820 0.041 0.000 2.123 170 A HA 0.014 4.365 4.320 0.052 0.000 0.214 170 A C 1.858 179.434 177.584 -0.015 0.000 1.152 170 A CA 0.602 52.642 52.037 0.005 0.000 0.728 170 A CB -0.436 18.552 19.000 -0.020 0.000 0.814 170 A HN 0.455 nan 8.150 nan 0.000 0.464 171 I N -6.181 114.366 120.570 -0.037 0.000 4.082 171 I HA 0.524 4.725 4.170 0.052 0.000 0.337 171 I C 1.060 177.197 176.117 0.033 0.000 1.352 171 I CA 0.593 61.819 61.300 -0.123 0.000 1.097 171 I CB 0.473 38.189 38.000 -0.472 0.000 1.048 171 I HN 0.265 nan 8.210 nan 0.000 0.393 172 G N 1.453 110.303 108.800 0.084 0.000 2.179 172 G HA2 -0.267 3.724 3.960 0.052 0.000 0.220 172 G HA3 -0.267 3.724 3.960 0.052 0.000 0.220 172 G C 0.341 175.281 174.900 0.068 0.000 0.990 172 G CA 0.217 45.381 45.100 0.106 0.000 0.646 172 G HN 0.532 nan 8.290 nan 0.000 0.517 173 S N -0.098 115.636 115.700 0.057 0.000 2.579 173 S HA 0.579 5.080 4.470 0.052 0.000 0.275 173 S C 0.946 175.244 174.600 -0.503 0.000 1.345 173 S CA 0.422 58.542 58.200 -0.133 0.000 1.031 173 S CB 0.706 63.849 63.200 -0.096 0.000 0.892 173 S HN 0.213 nan 8.310 nan 0.000 0.529 174 K N 1.402 121.250 120.400 -0.920 0.000 2.619 174 K HA 0.451 4.802 4.320 0.052 0.000 0.201 174 K C -0.632 174.990 176.600 -1.629 0.000 1.090 174 K CA -0.031 55.352 56.287 -1.507 0.000 1.063 174 K CB 0.781 32.906 32.500 -0.626 0.000 0.810 174 K HN 0.591 nan 8.250 nan 0.000 0.506 175 A N 0.827 122.731 122.820 -1.526 0.000 2.594 175 A HA 0.635 4.986 4.320 0.052 0.000 0.296 175 A C -2.078 175.268 177.584 -0.397 0.000 1.061 175 A CA -0.736 50.821 52.037 -0.800 0.000 0.689 175 A CB 1.339 20.044 19.000 -0.492 0.000 1.280 175 A HN 0.097 nan 8.150 nan 0.000 0.406 176 L N 1.022 122.183 121.223 -0.102 0.000 2.356 176 L HA 0.802 5.173 4.340 0.052 0.000 0.277 176 L C -0.476 176.446 176.870 0.086 0.000 0.996 176 L CA 0.277 55.167 54.840 0.085 0.000 0.822 176 L CB 1.976 44.144 42.059 0.181 0.000 1.256 176 L HN 0.630 nan 8.230 nan 0.000 0.413 177 T N 4.697 119.353 114.554 0.170 0.000 2.771 177 T HA 0.593 4.974 4.350 0.052 0.000 0.281 177 T C -0.695 174.125 174.700 0.199 0.000 0.982 177 T CA -0.312 61.950 62.100 0.270 0.000 0.978 177 T CB 1.206 70.281 68.868 0.346 0.000 0.930 177 T HN 0.374 nan 8.240 nan 0.000 0.447 178 V N 4.480 124.527 119.914 0.222 0.000 2.334 178 V HA 0.499 4.650 4.120 0.052 0.000 0.281 178 V C -0.908 175.350 176.094 0.273 0.000 1.016 178 V CA -0.975 61.443 62.300 0.196 0.000 0.832 178 V CB 0.941 32.849 31.823 0.143 0.000 0.999 178 V HN 0.919 nan 8.190 nan 0.000 0.439 179 W N 8.388 129.765 121.300 0.128 0.000 2.715 179 W HA 0.799 5.491 4.660 0.052 0.000 0.331 179 W C -0.870 175.729 176.519 0.134 0.000 1.031 179 W CA -0.869 56.539 57.345 0.105 0.000 1.237 179 W CB 1.301 30.801 29.460 0.066 0.000 1.378 179 W HN 0.616 nan 8.180 nan 0.000 0.454 180 I N 2.684 122.672 120.570 -0.970 0.000 2.957 180 I HA 0.835 5.036 4.170 0.052 0.000 0.310 180 I C 0.804 176.161 176.117 -1.267 0.000 1.063 180 I CA -1.183 59.587 61.300 -0.884 0.000 1.033 180 I CB 2.162 39.968 38.000 -0.324 0.000 1.230 180 I HN 0.635 nan 8.210 nan 0.000 0.447 181 G N 1.103 109.418 108.800 -0.807 0.000 3.042 181 G HA2 0.061 4.052 3.960 0.052 0.000 0.212 181 G HA3 0.061 4.052 3.960 0.052 0.000 0.212 181 G C -0.038 174.701 174.900 -0.269 0.000 1.166 181 G CA -0.145 44.637 45.100 -0.530 0.000 0.767 181 G HN 0.726 nan 8.290 nan 0.000 0.546 182 D N 0.967 121.235 120.400 -0.220 0.000 2.662 182 D HA 0.404 5.075 4.640 0.052 0.000 0.233 182 D C 0.921 177.176 176.300 -0.074 0.000 1.129 182 D CA 1.845 55.792 54.000 -0.089 0.000 0.851 182 D CB 0.774 41.556 40.800 -0.030 0.000 1.152 182 D HN 0.377 nan 8.370 nan 0.000 0.507 183 G N 0.199 108.992 108.800 -0.012 0.000 2.335 183 G HA2 0.511 4.502 3.960 0.052 0.000 0.291 183 G HA3 0.511 4.502 3.960 0.052 0.000 0.291 183 G C -1.356 173.599 174.900 0.092 0.000 1.261 183 G CA -0.235 44.876 45.100 0.018 0.000 0.871 183 G HN 0.700 nan 8.290 nan 0.000 0.491 184 S N -1.249 114.538 115.700 0.145 0.000 2.595 184 S HA 0.649 5.150 4.470 0.052 0.000 0.281 184 S C -0.220 174.520 174.600 0.232 0.000 1.117 184 S CA -0.719 57.618 58.200 0.228 0.000 0.873 184 S CB 2.262 65.653 63.200 0.319 0.000 1.108 184 S HN 0.403 nan 8.310 nan 0.000 0.477 185 N N -0.410 118.406 118.700 0.194 0.000 2.282 185 N HA 0.407 5.178 4.740 0.052 0.000 0.185 185 N C -1.307 173.979 175.510 -0.374 0.000 1.099 185 N CA 0.257 53.281 53.050 -0.044 0.000 0.878 185 N CB -0.002 38.383 38.487 -0.170 0.000 0.993 185 N HN 0.603 nan 8.380 nan 0.000 0.481 186 F N -0.090 119.931 119.950 0.119 0.000 2.576 186 F HA 0.470 5.028 4.527 0.052 0.000 0.313 186 F C -2.259 173.323 175.800 -0.364 0.000 1.078 186 F CA -2.509 55.421 58.000 -0.116 0.000 0.921 186 F CB 1.871 40.832 39.000 -0.065 0.000 1.232 186 F HN -0.312 nan 8.300 nan 0.000 0.459 187 P HA 0.232 nan 4.420 nan 0.000 0.268 187 P C 0.644 177.827 177.300 -0.196 0.000 1.204 187 P CA 1.113 63.849 63.100 -0.608 0.000 0.768 187 P CB 0.803 32.202 31.700 -0.501 0.000 0.842 188 G N 2.400 111.103 108.800 -0.160 0.000 2.299 188 G HA2 -0.365 3.626 3.960 0.052 0.000 0.237 188 G HA3 -0.365 3.626 3.960 0.052 0.000 0.237 188 G C 1.309 176.155 174.900 -0.089 0.000 1.027 188 G CA 0.496 45.518 45.100 -0.130 0.000 0.619 188 G HN 0.560 nan 8.290 nan 0.000 0.513 189 Q N 0.683 120.472 119.800 -0.019 0.000 2.112 189 Q HA 0.035 4.406 4.340 0.052 0.000 0.206 189 Q C 0.949 176.941 176.000 -0.014 0.000 0.987 189 Q CA 1.843 57.654 55.803 0.014 0.000 0.858 189 Q CB -0.108 28.718 28.738 0.147 0.000 0.905 189 Q HN 0.568 nan 8.270 nan 0.000 0.420 190 S N 0.559 116.258 115.700 -0.002 0.000 2.568 190 S HA 0.314 4.815 4.470 0.052 0.000 0.302 190 S C -0.813 173.694 174.600 -0.154 0.000 1.082 190 S CA -0.905 57.284 58.200 -0.018 0.000 1.009 190 S CB 1.564 64.824 63.200 0.099 0.000 1.069 190 S HN 0.324 nan 8.310 nan 0.000 0.500 191 N N 1.654 120.292 118.700 -0.104 0.000 2.485 191 N HA 0.181 4.952 4.740 0.052 0.000 0.243 191 N C 0.310 175.810 175.510 -0.017 0.000 0.987 191 N CA -0.398 52.560 53.050 -0.153 0.000 0.940 191 N CB 0.124 38.571 38.487 -0.066 0.000 1.122 191 N HN 0.372 nan 8.380 nan 0.000 0.509 192 F N 2.051 122.030 119.950 0.048 0.000 2.063 192 F HA -0.220 4.339 4.527 0.052 0.000 0.298 192 F C 2.443 178.280 175.800 0.062 0.000 1.105 192 F CA 1.345 59.363 58.000 0.029 0.000 1.215 192 F CB -1.299 37.698 39.000 -0.006 0.000 0.972 192 F HN 0.416 nan 8.300 nan 0.000 0.483 193 T N -0.157 114.554 114.554 0.262 0.000 2.737 193 T HA -0.148 4.233 4.350 0.052 0.000 0.265 193 T C 2.081 176.892 174.700 0.186 0.000 1.038 193 T CA 1.429 63.661 62.100 0.220 0.000 1.144 193 T CB -0.246 68.713 68.868 0.151 0.000 0.866 193 T HN 0.177 nan 8.240 nan 0.000 0.434 194 R N 0.945 121.519 120.500 0.123 0.000 2.096 194 R HA 0.075 4.446 4.340 0.052 0.000 0.235 194 R C 2.775 179.144 176.300 0.116 0.000 1.127 194 R CA 1.170 57.323 56.100 0.089 0.000 0.968 194 R CB -0.399 29.929 30.300 0.047 0.000 0.861 194 R HN 0.350 nan 8.270 nan 0.000 0.440 195 A N 0.727 123.638 122.820 0.151 0.000 1.898 195 A HA -0.175 4.176 4.320 0.052 0.000 0.216 195 A C 1.904 179.642 177.584 0.256 0.000 1.181 195 A CA 0.982 53.122 52.037 0.172 0.000 0.620 195 A CB -0.561 18.540 19.000 0.167 0.000 0.819 195 A HN 0.315 nan 8.150 nan 0.000 0.442 196 F N 1.193 121.190 119.950 0.079 0.000 2.171 196 F HA -0.095 4.462 4.527 0.051 0.000 0.300 196 F C 2.120 177.992 175.800 0.119 0.000 1.090 196 F CA 1.736 59.778 58.000 0.070 0.000 1.293 196 F CB -0.528 38.482 39.000 0.017 0.000 1.013 196 F HN 0.401 nan 8.300 nan 0.000 0.486 197 E N -0.229 120.006 120.200 0.060 0.000 2.077 197 E HA -0.215 4.166 4.350 0.052 0.000 0.193 197 E C 2.347 178.929 176.600 -0.031 0.000 0.989 197 E CA 1.225 57.586 56.400 -0.065 0.000 0.800 197 E CB -0.192 29.503 29.700 -0.008 0.000 0.746 197 E HN 0.411 nan 8.360 nan 0.000 0.452 198 R N -0.049 120.479 120.500 0.048 0.000 2.081 198 R HA -0.176 4.195 4.340 0.052 0.000 0.235 198 R C 2.380 178.710 176.300 0.051 0.000 1.131 198 R CA 1.487 57.615 56.100 0.047 0.000 0.960 198 R CB -0.506 29.841 30.300 0.079 0.000 0.856 198 R HN 0.277 nan 8.270 nan 0.000 0.436 199 Y N 1.813 122.108 120.300 -0.009 0.000 2.128 199 Y HA -0.214 4.367 4.550 0.051 0.000 0.284 199 Y C 1.995 177.846 175.900 -0.081 0.000 1.154 199 Y CA 1.545 59.642 58.100 -0.005 0.000 1.149 199 Y CB -0.367 38.151 38.460 0.097 0.000 0.976 199 Y HN -0.064 nan 8.280 nan 0.000 0.505 200 L N -0.771 120.435 121.223 -0.028 0.000 2.079 200 L HA -0.238 4.133 4.340 0.052 0.000 0.210 200 L C 2.846 179.602 176.870 -0.191 0.000 1.081 200 L CA 1.673 56.406 54.840 -0.179 0.000 0.752 200 L CB -0.849 41.014 42.059 -0.327 0.000 0.896 200 L HN 0.265 nan 8.230 nan 0.000 0.433 201 S N -0.452 115.160 115.700 -0.146 0.000 2.368 201 S HA -0.133 4.368 4.470 0.052 0.000 0.224 201 S C 2.111 176.637 174.600 -0.123 0.000 1.029 201 S CA 1.149 59.279 58.200 -0.116 0.000 0.988 201 S CB -0.042 63.111 63.200 -0.078 0.000 0.838 201 S HN 0.429 nan 8.310 nan 0.000 0.462 202 A N 1.773 124.503 122.820 -0.149 0.000 1.898 202 A HA 0.065 4.416 4.320 0.052 0.000 0.216 202 A C 2.247 179.718 177.584 -0.189 0.000 1.181 202 A CA 1.410 53.356 52.037 -0.152 0.000 0.620 202 A CB -0.566 18.340 19.000 -0.157 0.000 0.819 202 A HN 0.536 nan 8.150 nan 0.000 0.442 203 M N -0.293 119.126 119.600 -0.303 0.000 2.279 203 M HA -0.104 4.407 4.480 0.052 0.000 0.264 203 M C 2.403 178.642 176.300 -0.101 0.000 1.062 203 M CA 1.384 56.531 55.300 -0.255 0.000 1.099 203 M CB -1.286 31.083 32.600 -0.385 0.000 1.394 203 M HN 0.513 nan 8.290 nan 0.000 0.426 204 A N 0.150 122.902 122.820 -0.113 0.000 1.969 204 A HA -0.149 4.202 4.320 0.052 0.000 0.218 204 A C 2.034 179.613 177.584 -0.009 0.000 1.169 204 A CA 1.386 53.380 52.037 -0.071 0.000 0.635 204 A CB -0.518 18.417 19.000 -0.109 0.000 0.810 204 A HN 0.564 nan 8.150 nan 0.000 0.445 205 E N -0.298 119.878 120.200 -0.041 0.000 2.107 205 E HA -0.097 4.284 4.350 0.052 0.000 0.191 205 E C 1.812 178.398 176.600 -0.023 0.000 0.982 205 E CA 1.050 57.431 56.400 -0.031 0.000 0.809 205 E CB -0.245 29.426 29.700 -0.048 0.000 0.756 205 E HN 0.708 nan 8.360 nan 0.000 0.459 206 I N 0.293 120.845 120.570 -0.030 0.000 2.353 206 I HA -0.249 3.952 4.170 0.052 0.000 0.248 206 I C 2.381 178.489 176.117 -0.016 0.000 1.119 206 I CA 0.865 62.140 61.300 -0.042 0.000 1.417 206 I CB -0.245 37.722 38.000 -0.055 0.000 1.078 206 I HN 0.092 nan 8.210 nan 0.000 0.421 207 Y N 2.276 122.524 120.300 -0.086 0.000 2.165 207 Y HA -0.279 4.302 4.550 0.051 0.000 0.286 207 Y C 2.445 178.302 175.900 -0.072 0.000 1.155 207 Y CA 1.704 59.763 58.100 -0.068 0.000 1.164 207 Y CB -0.174 38.250 38.460 -0.060 0.000 0.978 207 Y HN -0.019 nan 8.280 nan 0.000 0.513 208 K N -0.841 119.640 120.400 0.135 0.000 2.152 208 K HA -0.134 4.217 4.320 0.052 0.000 0.206 208 K C 1.908 178.463 176.600 -0.074 0.000 1.048 208 K CA 1.102 57.418 56.287 0.049 0.000 0.933 208 K CB -0.546 31.972 32.500 0.029 0.000 0.721 208 K HN 0.447 nan 8.250 nan 0.000 0.447 209 G N 0.715 109.445 108.800 -0.116 0.000 3.181 209 G HA2 0.090 4.081 3.960 0.052 0.000 0.219 209 G HA3 0.090 4.081 3.960 0.052 0.000 0.219 209 G C 0.155 174.886 174.900 -0.282 0.000 1.182 209 G CA -0.264 44.728 45.100 -0.180 0.000 0.791 209 G HN 0.023 nan 8.290 nan 0.000 0.537 210 L N 1.195 122.236 121.223 -0.303 0.000 2.305 210 L HA 0.312 4.683 4.340 0.052 0.000 0.281 210 L C -1.982 174.690 176.870 -0.330 0.000 1.085 210 L CA -1.880 52.740 54.840 -0.367 0.000 0.813 210 L CB 1.598 43.422 42.059 -0.391 0.000 1.157 210 L HN -0.081 nan 8.230 nan 0.000 0.436 211 P HA 0.031 nan 4.420 nan 0.000 0.271 211 P C 0.066 177.311 177.300 -0.092 0.000 1.244 211 P CA -0.379 62.561 63.100 -0.266 0.000 0.793 211 P CB 0.614 32.094 31.700 -0.366 0.000 0.984 212 D N 0.484 120.857 120.400 -0.044 0.000 2.149 212 D HA -0.159 4.512 4.640 0.052 0.000 0.198 212 D C 0.823 177.145 176.300 0.036 0.000 0.990 212 D CA 1.488 55.483 54.000 -0.009 0.000 0.839 212 D CB -0.334 40.465 40.800 -0.002 0.000 0.948 212 D HN 0.553 nan 8.370 nan 0.000 0.460 213 D N -1.329 119.129 120.400 0.098 0.000 2.358 213 D HA -0.042 4.629 4.640 0.052 0.000 0.224 213 D C 0.087 176.478 176.300 0.152 0.000 1.123 213 D CA -0.380 53.683 54.000 0.106 0.000 0.833 213 D CB -0.543 40.310 40.800 0.088 0.000 0.946 213 D HN 0.089 nan 8.370 nan 0.000 0.505 214 W N 1.182 122.402 121.300 -0.133 0.000 2.497 214 W HA 0.500 5.193 4.660 0.055 0.000 0.359 214 W C 0.495 176.872 176.519 -0.237 0.000 1.131 214 W CA -0.688 56.551 57.345 -0.176 0.000 1.280 214 W CB 1.227 30.573 29.460 -0.191 0.000 1.319 214 W HN -0.397 nan 8.180 nan 0.000 0.626 215 K N 1.487 121.786 120.400 -0.168 0.000 2.385 215 K HA 0.615 4.966 4.320 0.052 0.000 0.248 215 K C -1.765 174.549 176.600 -0.477 0.000 0.955 215 K CA -1.321 54.746 56.287 -0.367 0.000 0.816 215 K CB 2.390 34.535 32.500 -0.592 0.000 1.250 215 K HN 0.215 nan 8.250 nan 0.000 0.434 216 L N 2.848 123.853 121.223 -0.363 0.000 2.319 216 L HA 0.493 4.864 4.340 0.052 0.000 0.281 216 L C -1.710 175.095 176.870 -0.109 0.000 1.005 216 L CA -0.268 54.453 54.840 -0.199 0.000 0.828 216 L CB 0.487 42.541 42.059 -0.008 0.000 1.227 216 L HN 0.371 nan 8.230 nan 0.000 0.415 217 F N 2.900 122.910 119.950 0.099 0.000 2.427 217 F HA 0.601 5.158 4.527 0.051 0.000 0.346 217 F C 0.557 176.428 175.800 0.118 0.000 1.120 217 F CA -0.800 57.256 58.000 0.094 0.000 1.033 217 F CB 1.685 40.719 39.000 0.057 0.000 1.126 217 F HN 0.538 nan 8.300 nan 0.000 0.462 218 S N 1.675 117.580 115.700 0.341 0.000 2.475 218 S HA 0.554 5.055 4.470 0.052 0.000 0.298 218 S C -0.717 174.026 174.600 0.237 0.000 1.119 218 S CA -0.892 57.485 58.200 0.295 0.000 1.085 218 S CB 2.014 65.409 63.200 0.325 0.000 1.028 218 S HN 0.690 nan 8.310 nan 0.000 0.489 219 E N 2.708 123.046 120.200 0.231 0.000 2.165 219 E HA 0.207 4.588 4.350 0.052 0.000 0.266 219 E C -0.339 176.392 176.600 0.218 0.000 0.889 219 E CA -0.751 55.736 56.400 0.145 0.000 0.756 219 E CB 0.656 30.436 29.700 0.134 0.000 1.131 219 E HN 0.926 nan 8.360 nan 0.000 0.411 220 H N 3.158 122.311 119.070 0.138 0.000 2.547 220 H HA 0.504 5.091 4.556 0.051 0.000 0.362 220 H C -0.866 174.540 175.328 0.130 0.000 1.181 220 H CA -0.640 55.466 56.048 0.097 0.000 1.376 220 H CB 1.407 31.193 29.762 0.040 0.000 1.488 220 H HN 0.382 nan 8.280 nan 0.000 0.583 221 K N 2.901 123.386 120.400 0.141 0.000 2.571 221 K HA 0.101 4.452 4.320 0.052 0.000 0.252 221 K C 0.651 177.220 176.600 -0.052 0.000 0.956 221 K CA -0.584 55.654 56.287 -0.081 0.000 0.822 221 K CB 2.428 34.792 32.500 -0.226 0.000 1.286 221 K HN 0.721 nan 8.250 nan 0.000 0.439 222 M N 3.464 123.042 119.600 -0.037 0.000 2.117 222 M HA -0.104 4.407 4.480 0.052 0.000 0.262 222 M C -0.491 175.900 176.300 0.152 0.000 1.065 222 M CA 1.673 57.020 55.300 0.079 0.000 1.114 222 M CB 0.107 32.837 32.600 0.216 0.000 1.361 222 M HN 0.615 nan 8.290 nan 0.000 0.408 223 Y N -2.414 117.818 120.300 -0.113 0.000 2.713 223 Y HA 0.508 5.089 4.550 0.052 0.000 0.335 223 Y C -1.176 174.621 175.900 -0.172 0.000 1.222 223 Y CA -1.780 56.242 58.100 -0.131 0.000 1.061 223 Y CB 0.219 38.658 38.460 -0.034 0.000 1.314 223 Y HN 0.329 nan 8.280 nan 0.000 0.453 224 E N 1.760 121.754 120.200 -0.343 0.000 7.504 224 E HA -0.112 4.269 4.350 0.052 0.000 0.337 224 E C -2.369 174.081 176.600 -0.250 0.000 0.701 224 E CA 0.473 56.579 56.400 -0.491 0.000 1.302 224 E CB 0.180 29.699 29.700 -0.302 0.000 0.927 224 E HN 0.664 nan 8.360 nan 0.000 0.263 225 P HA -0.034 nan 4.420 nan 0.000 0.230 225 P C 0.251 177.084 177.300 -0.777 0.000 1.158 225 P CA 1.204 64.053 63.100 -0.417 0.000 0.769 225 P CB 0.172 31.798 31.700 -0.124 0.000 0.807 226 A N -0.265 122.230 122.820 -0.540 0.000 2.362 226 A HA 0.386 4.737 4.320 0.052 0.000 0.276 226 A C 0.005 177.301 177.584 -0.481 0.000 1.153 226 A CA -0.355 51.446 52.037 -0.392 0.000 0.813 226 A CB -0.343 18.561 19.000 -0.160 0.000 1.081 226 A HN -0.033 nan 8.150 nan 0.000 0.507 227 F N 1.071 121.065 119.950 0.074 0.000 2.653 227 F HA 0.189 4.747 4.527 0.052 0.000 0.304 227 F C 0.999 176.831 175.800 0.053 0.000 1.092 227 F CA 0.183 58.221 58.000 0.064 0.000 1.279 227 F CB -0.032 38.980 39.000 0.020 0.000 1.044 227 F HN 0.813 nan 8.300 nan 0.000 0.564 228 Y N -0.135 120.208 120.300 0.072 0.000 2.769 228 Y HA 0.351 4.932 4.550 0.052 0.000 0.266 228 Y C 0.532 176.464 175.900 0.053 0.000 1.091 228 Y CA 0.345 58.476 58.100 0.051 0.000 1.272 228 Y CB 0.240 38.727 38.460 0.045 0.000 1.469 228 Y HN -0.149 nan 8.280 nan 0.000 0.475 229 S N -0.198 115.370 115.700 -0.220 0.000 2.564 229 S HA 0.737 5.238 4.470 0.052 0.000 0.274 229 S C -1.047 173.479 174.600 -0.124 0.000 1.124 229 S CA -0.458 57.560 58.200 -0.303 0.000 0.869 229 S CB 2.151 65.218 63.200 -0.222 0.000 1.105 229 S HN 0.101 nan 8.310 nan 0.000 0.472 230 T N 2.194 116.638 114.554 -0.183 0.000 2.861 230 T HA 0.435 4.816 4.350 0.052 0.000 0.287 230 T C 1.262 175.842 174.700 -0.200 0.000 1.003 230 T CA -0.633 61.377 62.100 -0.149 0.000 0.977 230 T CB 1.635 70.423 68.868 -0.133 0.000 0.996 230 T HN 0.528 nan 8.240 nan 0.000 0.448 231 V N 2.696 122.507 119.914 -0.173 0.000 2.233 231 V HA -0.083 4.068 4.120 0.052 0.000 0.247 231 V C 1.316 177.184 176.094 -0.377 0.000 1.050 231 V CA 1.456 63.615 62.300 -0.235 0.000 1.010 231 V CB -0.289 31.430 31.823 -0.172 0.000 0.637 231 V HN 0.724 nan 8.190 nan 0.000 0.444 232 V N 3.213 122.930 119.914 -0.328 0.000 2.125 232 V HA 0.116 4.267 4.120 0.052 0.000 0.263 232 V C 1.373 177.389 176.094 -0.131 0.000 1.365 232 V CA 0.029 62.168 62.300 -0.268 0.000 1.276 232 V CB 0.411 32.118 31.823 -0.194 0.000 1.350 232 V HN 0.637 nan 8.190 nan 0.000 0.487 233 Q N 2.117 121.800 119.800 -0.195 0.000 2.187 233 Q HA -0.033 4.338 4.340 0.052 0.000 0.199 233 Q C 0.184 176.152 176.000 -0.054 0.000 0.957 233 Q CA 1.614 57.340 55.803 -0.129 0.000 0.857 233 Q CB 0.400 29.010 28.738 -0.213 0.000 0.929 233 Q HN 0.779 nan 8.270 nan 0.000 0.453 234 D N -2.049 118.270 120.400 -0.135 0.000 2.664 234 D HA 0.048 4.719 4.640 0.052 0.000 0.292 234 D C 0.905 176.907 176.300 -0.496 0.000 1.214 234 D CA -0.503 53.364 54.000 -0.222 0.000 0.932 234 D CB -0.868 39.846 40.800 -0.143 0.000 1.420 234 D HN 0.145 nan 8.370 nan 0.000 0.471 235 W N 0.607 121.385 121.300 -0.868 0.000 2.392 235 W HA 0.075 4.767 4.660 0.054 0.000 0.279 235 W C 1.079 177.472 176.519 -0.209 0.000 1.225 235 W CA 1.150 58.130 57.345 -0.609 0.000 1.233 235 W CB -1.374 27.869 29.460 -0.362 0.000 1.122 235 W HN 0.452 nan 8.180 nan 0.000 0.561 236 G N 1.621 109.828 108.800 -0.989 0.000 2.433 236 G HA2 -0.280 3.711 3.960 0.052 0.000 0.216 236 G HA3 -0.280 3.711 3.960 0.052 0.000 0.216 236 G C 1.508 176.158 174.900 -0.417 0.000 1.186 236 G CA 2.265 46.803 45.100 -0.937 0.000 0.779 236 G HN 0.297 nan 8.290 nan 0.000 0.543 237 T N 0.915 115.253 114.554 -0.360 0.000 2.821 237 T HA -0.126 4.255 4.350 0.052 0.000 0.267 237 T C 2.332 176.983 174.700 -0.081 0.000 1.046 237 T CA 1.229 63.149 62.100 -0.300 0.000 1.139 237 T CB -0.271 68.299 68.868 -0.498 0.000 0.871 237 T HN 0.234 nan 8.240 nan 0.000 0.454 238 N N 0.519 119.195 118.700 -0.040 0.000 2.166 238 N HA -0.110 4.661 4.740 0.052 0.000 0.186 238 N C 1.552 177.158 175.510 0.161 0.000 1.019 238 N CA 1.116 54.241 53.050 0.124 0.000 0.856 238 N CB -0.421 38.209 38.487 0.237 0.000 0.993 238 N HN 0.510 nan 8.380 nan 0.000 0.426 239 Y N 1.058 121.372 120.300 0.024 0.000 2.200 239 Y HA -0.033 4.547 4.550 0.050 0.000 0.290 239 Y C 2.133 178.059 175.900 0.044 0.000 1.137 239 Y CA 1.340 59.468 58.100 0.046 0.000 1.163 239 Y CB -0.424 37.996 38.460 -0.065 0.000 0.988 239 Y HN 0.031 nan 8.280 nan 0.000 0.518 240 L N -0.310 120.915 121.223 0.003 0.000 2.079 240 L HA -0.262 4.109 4.340 0.052 0.000 0.210 240 L C 2.389 179.260 176.870 0.002 0.000 1.081 240 L CA 1.513 56.353 54.840 0.001 0.000 0.752 240 L CB -0.590 41.574 42.059 0.175 0.000 0.896 240 L HN 0.309 nan 8.230 nan 0.000 0.433 241 I N -0.219 120.425 120.570 0.122 0.000 2.113 241 I HA -0.285 3.916 4.170 0.052 0.000 0.238 241 I C 2.852 178.981 176.117 0.022 0.000 1.070 241 I CA 1.266 62.651 61.300 0.142 0.000 1.332 241 I CB -0.556 37.622 38.000 0.297 0.000 1.044 241 I HN 0.188 nan 8.210 nan 0.000 0.402 242 A N 0.136 122.959 122.820 0.006 0.000 1.908 242 A HA -0.317 4.034 4.320 0.052 0.000 0.218 242 A C 2.236 179.747 177.584 -0.121 0.000 1.181 242 A CA 2.185 54.217 52.037 -0.008 0.000 0.627 242 A CB -0.718 18.312 19.000 0.050 0.000 0.818 242 A HN 0.444 nan 8.150 nan 0.000 0.445 243 Q N -0.458 119.150 119.800 -0.321 0.000 2.124 243 Q HA -0.102 4.269 4.340 0.052 0.000 0.202 243 Q C 2.036 177.933 176.000 -0.172 0.000 0.977 243 Q CA 2.491 58.111 55.803 -0.305 0.000 0.850 243 Q CB -0.834 27.582 28.738 -0.536 0.000 0.901 243 Q HN 0.601 nan 8.270 nan 0.000 0.429 244 T N 0.743 115.200 114.554 -0.162 0.000 2.737 244 T HA -0.048 4.333 4.350 0.052 0.000 0.265 244 T C 1.743 176.322 174.700 -0.202 0.000 1.038 244 T CA 1.280 63.291 62.100 -0.148 0.000 1.144 244 T CB -0.264 68.522 68.868 -0.137 0.000 0.866 244 T HN 0.208 nan 8.240 nan 0.000 0.434 245 L N 0.300 121.392 121.223 -0.219 0.000 1.989 245 L HA 0.147 4.518 4.340 0.052 0.000 0.211 245 L C 1.554 178.003 176.870 -0.701 0.000 1.071 245 L CA 1.184 55.775 54.840 -0.414 0.000 0.749 245 L CB -0.798 41.123 42.059 -0.231 0.000 0.890 245 L HN 0.545 nan 8.230 nan 0.000 0.431 246 G N -2.946 105.647 108.800 -0.346 0.000 2.368 246 G HA2 0.021 4.012 3.960 0.052 0.000 0.302 246 G HA3 0.021 4.012 3.960 0.052 0.000 0.302 246 G C -2.632 172.332 174.900 0.107 0.000 1.329 246 G CA -0.524 44.464 45.100 -0.188 0.000 0.935 246 G HN -0.249 nan 8.290 nan 0.000 0.590 247 P HA -0.024 nan 4.420 nan 0.000 0.217 247 P C 1.422 178.841 177.300 0.199 0.000 1.148 247 P CA 1.471 64.674 63.100 0.171 0.000 0.828 247 P CB 0.055 31.841 31.700 0.144 0.000 0.783 248 K N -1.287 119.278 120.400 0.274 0.000 2.444 248 K HA 0.252 4.603 4.320 0.052 0.000 0.193 248 K C 0.611 177.301 176.600 0.150 0.000 1.024 248 K CA -0.122 56.242 56.287 0.128 0.000 1.077 248 K CB 0.215 32.660 32.500 -0.091 0.000 0.833 248 K HN 0.051 nan 8.250 nan 0.000 0.517 249 A N 1.510 124.513 122.820 0.304 0.000 2.276 249 A HA 0.378 4.729 4.320 0.052 0.000 0.316 249 A C -0.554 177.169 177.584 0.232 0.000 1.229 249 A CA -0.487 51.704 52.037 0.257 0.000 0.851 249 A CB 0.578 19.746 19.000 0.280 0.000 1.165 249 A HN 0.105 nan 8.150 nan 0.000 0.513 250 Q N 0.333 120.317 119.800 0.307 0.000 2.605 250 Q HA 0.519 4.890 4.340 0.052 0.000 0.296 250 Q C -1.354 174.873 176.000 0.379 0.000 1.056 250 Q CA -0.818 55.204 55.803 0.364 0.000 0.778 250 Q CB 2.233 31.241 28.738 0.450 0.000 1.497 250 Q HN 0.762 nan 8.270 nan 0.000 0.443 251 C N 1.276 120.746 119.300 0.282 0.000 2.355 251 C HA 0.610 5.101 4.460 0.052 0.000 0.332 251 C C -0.230 174.786 174.990 0.043 0.000 1.255 251 C CA -0.684 58.466 59.018 0.221 0.000 1.792 251 C CB -0.199 27.715 27.740 0.289 0.000 2.300 251 C HN 0.545 nan 8.230 nan 0.000 0.515 252 L N 2.809 123.999 121.223 -0.056 0.000 2.317 252 L HA 0.598 4.969 4.340 0.052 0.000 0.281 252 L C -0.595 176.064 176.870 -0.351 0.000 1.024 252 L CA -0.420 54.222 54.840 -0.330 0.000 0.810 252 L CB 1.503 43.242 42.059 -0.532 0.000 1.240 252 L HN 0.418 nan 8.230 nan 0.000 0.427 253 V N 2.227 121.863 119.914 -0.463 0.000 2.313 253 V HA 0.210 4.361 4.120 0.052 0.000 0.278 253 V C -0.258 175.228 176.094 -1.013 0.000 1.017 253 V CA -0.594 61.368 62.300 -0.564 0.000 0.823 253 V CB 1.437 33.021 31.823 -0.399 0.000 1.010 253 V HN 0.637 nan 8.190 nan 0.000 0.443 254 D N 3.899 123.782 120.400 -0.862 0.000 2.274 254 D HA 0.190 4.861 4.640 0.052 0.000 0.239 254 D C 1.002 176.952 176.300 -0.583 0.000 1.104 254 D CA -0.391 53.093 54.000 -0.860 0.000 0.840 254 D CB 2.014 42.088 40.800 -1.210 0.000 1.100 254 D HN 0.450 nan 8.370 nan 0.000 0.477 255 L N 4.005 124.954 121.223 -0.456 0.000 1.997 255 L HA -0.147 4.224 4.340 0.052 0.000 0.216 255 L C 1.979 178.917 176.870 0.113 0.000 1.074 255 L CA 2.253 57.073 54.840 -0.034 0.000 0.763 255 L CB -0.251 41.902 42.059 0.155 0.000 0.890 255 L HN 0.599 nan 8.230 nan 0.000 0.434 256 G N -2.789 106.022 108.800 0.018 0.000 2.956 256 G HA2 -0.118 3.873 3.960 0.052 0.000 0.207 256 G HA3 -0.118 3.873 3.960 0.052 0.000 0.207 256 G C 0.752 175.753 174.900 0.167 0.000 1.162 256 G CA 0.051 45.217 45.100 0.109 0.000 0.796 256 G HN 0.656 nan 8.290 nan 0.000 0.527 257 H N -0.529 118.428 119.070 -0.188 0.000 2.537 257 H HA 0.193 4.781 4.556 0.053 0.000 0.295 257 H C -0.058 175.000 175.328 -0.451 0.000 1.054 257 H CA -0.471 55.356 56.048 -0.367 0.000 1.156 257 H CB 0.394 29.850 29.762 -0.511 0.000 1.468 257 H HN 0.418 nan 8.280 nan 0.000 0.551 258 H N -0.470 118.700 119.070 0.167 0.000 2.710 258 H HA 0.498 5.086 4.556 0.052 0.000 0.361 258 H C -0.098 175.326 175.328 0.160 0.000 1.175 258 H CA -0.626 55.522 56.048 0.167 0.000 1.206 258 H CB 1.020 30.862 29.762 0.133 0.000 1.750 258 H HN 0.235 nan 8.280 nan 0.000 0.553 259 A N 1.642 124.621 122.820 0.264 0.000 2.448 259 A HA 0.260 4.611 4.320 0.052 0.000 0.239 259 A C -2.172 175.506 177.584 0.156 0.000 1.080 259 A CA -1.045 51.101 52.037 0.181 0.000 0.779 259 A CB -0.601 18.472 19.000 0.121 0.000 1.026 259 A HN 0.521 nan 8.150 nan 0.000 0.499 260 P HA 0.065 nan 4.420 nan 0.000 0.264 260 P C 0.006 177.346 177.300 0.066 0.000 1.183 260 P CA 0.603 63.757 63.100 0.091 0.000 0.763 260 P CB 0.233 31.977 31.700 0.074 0.000 0.807 261 N N -1.299 117.432 118.700 0.050 0.000 2.900 261 N HA -0.140 4.631 4.740 0.052 0.000 0.240 261 N C -0.357 175.167 175.510 0.023 0.000 0.953 261 N CA 1.185 54.253 53.050 0.030 0.000 0.950 261 N CB -2.361 36.140 38.487 0.025 0.000 1.102 261 N HN 0.385 nan 8.380 nan 0.000 0.593 262 T N 1.726 116.303 114.554 0.039 0.000 2.946 262 T HA -0.043 4.338 4.350 0.052 0.000 0.311 262 T C 0.813 175.486 174.700 -0.045 0.000 1.063 262 T CA -0.012 62.098 62.100 0.018 0.000 1.139 262 T CB 0.528 69.432 68.868 0.060 0.000 0.994 262 T HN 0.154 nan 8.240 nan 0.000 0.547 263 N N 3.051 121.710 118.700 -0.069 0.000 2.555 263 N HA 0.119 4.890 4.740 0.052 0.000 0.244 263 N C 1.076 176.475 175.510 -0.185 0.000 1.114 263 N CA -0.190 52.797 53.050 -0.105 0.000 0.963 263 N CB -0.038 38.397 38.487 -0.088 0.000 1.276 263 N HN 0.555 nan 8.380 nan 0.000 0.510 264 I N 1.781 122.223 120.570 -0.213 0.000 2.252 264 I HA -0.250 3.951 4.170 0.052 0.000 0.245 264 I C 2.214 178.194 176.117 -0.227 0.000 1.102 264 I CA 0.821 61.938 61.300 -0.306 0.000 1.385 264 I CB -0.041 37.799 38.000 -0.267 0.000 1.064 264 I HN 0.522 nan 8.210 nan 0.000 0.414 265 E N 1.518 121.608 120.200 -0.184 0.000 2.209 265 E HA -0.305 4.076 4.350 0.052 0.000 0.196 265 E C 2.089 178.568 176.600 -0.202 0.000 0.993 265 E CA 1.455 57.742 56.400 -0.188 0.000 0.819 265 E CB -0.689 28.891 29.700 -0.199 0.000 0.745 265 E HN 0.589 nan 8.360 nan 0.000 0.477 266 M N 0.769 120.239 119.600 -0.218 0.000 2.200 266 M HA -0.038 4.473 4.480 0.052 0.000 0.265 266 M C 2.244 178.320 176.300 -0.374 0.000 1.066 266 M CA 1.204 56.362 55.300 -0.236 0.000 1.127 266 M CB -0.034 32.450 32.600 -0.193 0.000 1.379 266 M HN 0.004 nan 8.290 nan 0.000 0.420 267 I N -0.309 119.960 120.570 -0.503 0.000 2.286 267 I HA -0.255 3.946 4.170 0.052 0.000 0.248 267 I C 2.172 177.992 176.117 -0.496 0.000 1.115 267 I CA 0.900 61.697 61.300 -0.838 0.000 1.392 267 I CB -0.426 37.086 38.000 -0.814 0.000 1.065 267 I HN 0.162 nan 8.210 nan 0.000 0.418 268 V N 1.054 120.815 119.914 -0.255 0.000 2.343 268 V HA -0.288 3.863 4.120 0.052 0.000 0.247 268 V C 2.719 178.755 176.094 -0.097 0.000 1.051 268 V CA 2.036 64.279 62.300 -0.094 0.000 1.036 268 V CB -0.951 30.847 31.823 -0.041 0.000 0.654 268 V HN 0.497 nan 8.190 nan 0.000 0.451 269 A N -0.323 122.408 122.820 -0.149 0.000 1.930 269 A HA -0.167 4.184 4.320 0.052 0.000 0.217 269 A C 2.370 179.910 177.584 -0.072 0.000 1.175 269 A CA 1.295 53.264 52.037 -0.114 0.000 0.627 269 A CB -0.402 18.524 19.000 -0.123 0.000 0.815 269 A HN 0.397 nan 8.150 nan 0.000 0.443 270 R N -0.368 120.040 120.500 -0.153 0.000 2.066 270 R HA -0.016 4.355 4.340 0.052 0.000 0.232 270 R C 2.084 178.453 176.300 0.114 0.000 1.131 270 R CA 1.248 57.307 56.100 -0.068 0.000 0.955 270 R CB -0.966 29.094 30.300 -0.399 0.000 0.851 270 R HN 0.572 nan 8.270 nan 0.000 0.432 271 L N 0.403 121.642 121.223 0.027 0.000 2.083 271 L HA -0.130 4.241 4.340 0.052 0.000 0.209 271 L C 2.456 179.482 176.870 0.261 0.000 1.083 271 L CA 1.025 55.999 54.840 0.223 0.000 0.752 271 L CB -0.357 41.819 42.059 0.194 0.000 0.899 271 L HN 0.122 nan 8.230 nan 0.000 0.433 272 I N -0.624 120.045 120.570 0.165 0.000 2.202 272 I HA -0.312 3.889 4.170 0.052 0.000 0.242 272 I C 2.683 178.859 176.117 0.098 0.000 1.091 272 I CA 1.208 62.588 61.300 0.134 0.000 1.368 272 I CB -0.309 37.671 38.000 -0.033 0.000 1.058 272 I HN 0.378 nan 8.210 nan 0.000 0.410 273 Q N 0.941 120.795 119.800 0.090 0.000 2.152 273 Q HA -0.214 4.157 4.340 0.052 0.000 0.206 273 Q C 1.439 177.363 176.000 -0.126 0.000 0.985 273 Q CA 1.913 57.708 55.803 -0.014 0.000 0.863 273 Q CB -0.008 28.755 28.738 0.041 0.000 0.904 273 Q HN 0.487 nan 8.270 nan 0.000 0.422 274 F N -0.879 119.132 119.950 0.101 0.000 2.639 274 F HA 0.318 4.876 4.527 0.052 0.000 0.300 274 F C 1.148 177.080 175.800 0.219 0.000 1.109 274 F CA 0.195 58.295 58.000 0.166 0.000 1.335 274 F CB 0.859 39.977 39.000 0.196 0.000 1.014 274 F HN 0.171 nan 8.300 nan 0.000 0.537 275 G N 1.041 110.011 108.800 0.284 0.000 2.305 275 G HA2 -0.314 3.677 3.960 0.052 0.000 0.287 275 G HA3 -0.314 3.677 3.960 0.052 0.000 0.287 275 G C 0.880 175.962 174.900 0.304 0.000 1.036 275 G CA 0.187 45.446 45.100 0.265 0.000 0.887 275 G HN 0.249 nan 8.290 nan 0.000 0.505 276 K N -0.937 119.674 120.400 0.353 0.000 2.564 276 K HA 0.261 4.612 4.320 0.052 0.000 0.205 276 K C 0.479 177.258 176.600 0.297 0.000 1.053 276 K CA -0.547 55.942 56.287 0.337 0.000 1.072 276 K CB 0.671 33.417 32.500 0.411 0.000 0.822 276 K HN 0.392 nan 8.250 nan 0.000 0.497 277 L N 1.192 122.579 121.223 0.273 0.000 2.334 277 L HA 0.293 4.664 4.340 0.052 0.000 0.286 277 L C 1.165 178.101 176.870 0.111 0.000 1.108 277 L CA 0.228 55.193 54.840 0.207 0.000 0.875 277 L CB 0.701 42.924 42.059 0.274 0.000 1.246 277 L HN 0.223 nan 8.230 nan 0.000 0.439 278 G N 3.065 111.879 108.800 0.024 0.000 2.403 278 G HA2 0.380 4.371 3.960 0.052 0.000 0.216 278 G HA3 0.380 4.371 3.960 0.052 0.000 0.216 278 G C 0.576 175.163 174.900 -0.522 0.000 1.154 278 G CA 0.662 45.655 45.100 -0.179 0.000 0.784 278 G HN 0.989 nan 8.290 nan 0.000 0.538 279 G N -2.034 106.521 108.800 -0.408 0.000 2.328 279 G HA2 0.403 4.394 3.960 0.052 0.000 0.295 279 G HA3 0.403 4.394 3.960 0.052 0.000 0.295 279 G C -2.092 172.767 174.900 -0.069 0.000 1.413 279 G CA -0.875 44.053 45.100 -0.287 0.000 0.817 279 G HN 0.222 nan 8.290 nan 0.000 0.546 280 F N 0.847 120.848 119.950 0.085 0.000 2.482 280 F HA 0.640 5.200 4.527 0.055 0.000 0.331 280 F C 0.075 175.813 175.800 -0.104 0.000 1.115 280 F CA -0.626 57.274 58.000 -0.168 0.000 0.955 280 F CB 1.780 40.494 39.000 -0.477 0.000 1.136 280 F HN 0.477 nan 8.300 nan 0.000 0.452 281 H N 6.305 125.071 119.070 -0.507 0.000 2.597 281 H HA 0.274 4.860 4.556 0.050 0.000 0.303 281 H C -0.912 174.300 175.328 -0.192 0.000 1.057 281 H CA -0.725 55.190 56.048 -0.221 0.000 1.261 281 H CB 0.857 30.453 29.762 -0.277 0.000 1.397 281 H HN 0.407 nan 8.280 nan 0.000 0.461 282 F N 3.574 123.687 119.950 0.271 0.000 2.389 282 F HA 0.213 4.769 4.527 0.049 0.000 0.337 282 F C 0.968 176.846 175.800 0.131 0.000 1.112 282 F CA -0.145 58.015 58.000 0.266 0.000 1.192 282 F CB 0.726 39.861 39.000 0.225 0.000 1.185 282 F HN 0.685 nan 8.300 nan 0.000 0.552 283 N N -0.313 118.579 118.700 0.321 0.000 3.856 283 N HA 0.148 4.919 4.740 0.052 0.000 0.237 283 N C -2.305 173.314 175.510 0.182 0.000 1.351 283 N CA -0.878 52.286 53.050 0.190 0.000 0.805 283 N CB 1.608 40.151 38.487 0.093 0.000 1.487 283 N HN 0.430 nan 8.380 nan 0.000 0.431 284 D N -0.585 119.896 120.400 0.135 0.000 2.531 284 D HA 0.727 5.397 4.640 0.052 0.000 0.244 284 D C -1.280 175.080 176.300 0.099 0.000 1.090 284 D CA 0.109 54.184 54.000 0.124 0.000 0.989 284 D CB 2.381 43.253 40.800 0.121 0.000 1.433 284 D HN 0.748 nan 8.370 nan 0.000 0.492 285 S N -0.202 115.549 115.700 0.085 0.000 2.587 285 S HA 0.421 4.922 4.470 0.052 0.000 0.269 285 S C -0.088 174.520 174.600 0.013 0.000 1.154 285 S CA -0.752 57.493 58.200 0.075 0.000 0.824 285 S CB 2.451 65.708 63.200 0.095 0.000 1.118 285 S HN 0.475 nan 8.310 nan 0.000 0.462 286 K N -0.775 119.594 120.400 -0.053 0.000 2.504 286 K HA 0.322 4.673 4.320 0.052 0.000 0.203 286 K C 0.200 176.505 176.600 -0.492 0.000 1.350 286 K CA 0.009 56.105 56.287 -0.318 0.000 0.953 286 K CB 0.167 32.349 32.500 -0.530 0.000 1.243 286 K HN 0.689 nan 8.250 nan 0.000 0.534 287 Y N -0.700 119.658 120.300 0.098 0.000 2.576 287 Y HA 0.391 4.972 4.550 0.052 0.000 0.282 287 Y C 1.415 177.408 175.900 0.154 0.000 1.139 287 Y CA 0.331 58.499 58.100 0.112 0.000 1.265 287 Y CB 0.673 39.197 38.460 0.106 0.000 1.376 287 Y HN 0.127 nan 8.280 nan 0.000 0.511 288 G N -0.970 108.017 108.800 0.312 0.000 3.000 288 G HA2 0.130 4.121 3.960 0.052 0.000 0.170 288 G HA3 0.130 4.121 3.960 0.052 0.000 0.170 288 G C -1.386 173.597 174.900 0.139 0.000 1.160 288 G CA -0.359 44.902 45.100 0.268 0.000 0.945 288 G HN -0.083 nan 8.290 nan 0.000 0.593 289 D N 0.894 121.303 120.400 0.015 0.000 2.688 289 D HA 0.249 4.920 4.640 0.052 0.000 0.228 289 D C 0.531 176.854 176.300 0.039 0.000 1.116 289 D CA -0.263 53.737 54.000 0.001 0.000 1.023 289 D CB 0.034 40.739 40.800 -0.158 0.000 1.100 289 D HN 0.158 nan 8.370 nan 0.000 0.487 290 D N 1.077 121.533 120.400 0.094 0.000 2.264 290 D HA -0.121 4.550 4.640 0.052 0.000 0.208 290 D C 0.303 176.644 176.300 0.068 0.000 0.966 290 D CA 0.472 54.537 54.000 0.108 0.000 0.864 290 D CB -0.007 40.887 40.800 0.156 0.000 0.933 290 D HN 0.407 nan 8.370 nan 0.000 0.499 291 D N -0.151 120.279 120.400 0.050 0.000 2.772 291 D HA -0.178 4.493 4.640 0.052 0.000 0.233 291 D C 0.041 176.348 176.300 0.012 0.000 1.143 291 D CA 0.349 54.359 54.000 0.018 0.000 0.700 291 D CB -1.393 39.399 40.800 -0.013 0.000 1.076 291 D HN 0.325 nan 8.370 nan 0.000 0.430 292 L N 0.056 121.313 121.223 0.057 0.000 2.468 292 L HA 0.194 4.565 4.340 0.052 0.000 0.254 292 L C 0.978 177.904 176.870 0.094 0.000 1.171 292 L CA -0.574 54.310 54.840 0.074 0.000 0.809 292 L CB 0.371 42.486 42.059 0.094 0.000 1.155 292 L HN -0.187 nan 8.230 nan 0.000 0.473 293 D N 1.326 121.798 120.400 0.120 0.000 2.531 293 D HA 0.175 4.846 4.640 0.052 0.000 0.239 293 D C 0.193 176.569 176.300 0.127 0.000 1.144 293 D CA 0.281 54.363 54.000 0.137 0.000 0.869 293 D CB 0.619 41.491 40.800 0.120 0.000 1.160 293 D HN 0.585 nan 8.370 nan 0.000 0.484 294 A N 2.276 125.183 122.820 0.144 0.000 2.584 294 A HA 0.413 4.764 4.320 0.052 0.000 0.239 294 A C 1.668 179.335 177.584 0.139 0.000 1.043 294 A CA 0.468 52.608 52.037 0.172 0.000 0.756 294 A CB -0.310 18.812 19.000 0.202 0.000 0.963 294 A HN 1.024 nan 8.150 nan 0.000 0.511 295 G N 0.802 109.694 108.800 0.154 0.000 2.168 295 G HA2 -0.057 3.934 3.960 0.052 0.000 0.263 295 G HA3 -0.057 3.934 3.960 0.052 0.000 0.263 295 G C 1.042 176.008 174.900 0.110 0.000 0.977 295 G CA 1.164 46.347 45.100 0.138 0.000 0.659 295 G HN 2.064 nan 8.290 nan 0.000 0.533 296 A N -0.737 122.143 122.820 0.099 0.000 2.067 296 A HA 0.490 4.841 4.320 0.052 0.000 0.217 296 A C 2.167 179.797 177.584 0.076 0.000 1.156 296 A CA 1.764 53.850 52.037 0.082 0.000 0.683 296 A CB -0.100 18.949 19.000 0.081 0.000 0.808 296 A HN 0.497 nan 8.150 nan 0.000 0.455 297 I N -1.453 119.165 120.570 0.080 0.000 3.443 297 I HA 0.154 4.355 4.170 0.052 0.000 0.277 297 I C 0.256 176.413 176.117 0.067 0.000 1.169 297 I CA 0.761 62.098 61.300 0.061 0.000 1.419 297 I CB -0.666 37.361 38.000 0.045 0.000 1.331 297 I HN 0.217 nan 8.210 nan 0.000 0.458 298 E N 2.387 122.639 120.200 0.086 0.000 3.108 298 E HA 0.192 4.573 4.350 0.052 0.000 0.228 298 E C -1.814 174.871 176.600 0.141 0.000 1.176 298 E CA -1.389 55.071 56.400 0.101 0.000 0.881 298 E CB 1.787 31.533 29.700 0.076 0.000 1.354 298 E HN 0.117 nan 8.360 nan 0.000 0.400 299 P HA -0.202 nan 4.420 nan 0.000 0.220 299 P C 1.177 178.660 177.300 0.305 0.000 1.148 299 P CA 0.916 64.168 63.100 0.253 0.000 0.803 299 P CB 0.262 32.126 31.700 0.273 0.000 0.782 300 Y N 2.016 122.318 120.300 0.004 0.000 2.200 300 Y HA -0.115 4.466 4.550 0.052 0.000 0.290 300 Y C 2.902 178.761 175.900 -0.069 0.000 1.137 300 Y CA 1.314 59.206 58.100 -0.347 0.000 1.163 300 Y CB -0.871 37.293 38.460 -0.494 0.000 0.988 300 Y HN -0.222 nan 8.280 nan 0.000 0.518 301 R N -0.205 120.279 120.500 -0.026 0.000 2.091 301 R HA -0.199 4.172 4.340 0.052 0.000 0.238 301 R C 2.202 178.468 176.300 -0.057 0.000 1.136 301 R CA 1.762 57.808 56.100 -0.090 0.000 0.959 301 R CB -0.717 29.576 30.300 -0.012 0.000 0.856 301 R HN 0.424 nan 8.270 nan 0.000 0.437 302 L N 0.571 121.834 121.223 0.067 0.000 2.042 302 L HA -0.155 4.216 4.340 0.052 0.000 0.210 302 L C 2.033 179.006 176.870 0.172 0.000 1.076 302 L CA 1.782 56.704 54.840 0.136 0.000 0.749 302 L CB -0.856 41.347 42.059 0.239 0.000 0.893 302 L HN 0.287 nan 8.230 nan 0.000 0.432 303 F N -0.315 119.648 119.950 0.021 0.000 2.095 303 F HA -0.227 4.331 4.527 0.051 0.000 0.298 303 F C 2.045 177.777 175.800 -0.113 0.000 1.104 303 F CA 1.881 59.888 58.000 0.011 0.000 1.232 303 F CB -0.394 38.597 39.000 -0.014 0.000 0.987 303 F HN 0.069 nan 8.300 nan 0.000 0.475 304 L N -0.603 120.393 121.223 -0.378 0.000 2.131 304 L HA -0.197 4.174 4.340 0.052 0.000 0.210 304 L C 2.382 179.022 176.870 -0.382 0.000 1.092 304 L CA 0.769 55.319 54.840 -0.484 0.000 0.759 304 L CB -0.800 41.006 42.059 -0.421 0.000 0.903 304 L HN 0.065 nan 8.230 nan 0.000 0.435 305 V N -0.753 118.966 119.914 -0.326 0.000 2.358 305 V HA -0.267 3.884 4.120 0.052 0.000 0.246 305 V C 2.195 178.023 176.094 -0.444 0.000 1.047 305 V CA 1.780 63.832 62.300 -0.414 0.000 1.035 305 V CB -0.489 30.959 31.823 -0.625 0.000 0.658 305 V HN 0.236 nan 8.190 nan 0.000 0.452 306 F N 0.760 120.512 119.950 -0.329 0.000 2.325 306 F HA -0.091 4.463 4.527 0.045 0.000 0.299 306 F C 2.233 177.846 175.800 -0.311 0.000 1.090 306 F CA 1.578 59.424 58.000 -0.257 0.000 1.392 306 F CB -0.567 38.301 39.000 -0.221 0.000 1.053 306 F HN 0.243 nan 8.300 nan 0.000 0.521 307 N N 0.257 118.749 118.700 -0.346 0.000 2.166 307 N HA -0.179 4.592 4.740 0.052 0.000 0.186 307 N C 1.715 177.096 175.510 -0.214 0.000 1.019 307 N CA 1.420 54.246 53.050 -0.373 0.000 0.856 307 N CB -0.060 38.111 38.487 -0.527 0.000 0.993 307 N HN 0.070 nan 8.380 nan 0.000 0.426 308 E N 0.234 120.308 120.200 -0.210 0.000 2.107 308 E HA -0.053 4.328 4.350 0.052 0.000 0.191 308 E C 2.112 178.640 176.600 -0.122 0.000 0.982 308 E CA 0.456 56.757 56.400 -0.165 0.000 0.809 308 E CB -0.295 29.302 29.700 -0.171 0.000 0.756 308 E HN 0.465 nan 8.360 nan 0.000 0.459 309 L N 0.351 121.534 121.223 -0.067 0.000 2.017 309 L HA -0.156 4.215 4.340 0.052 0.000 0.208 309 L C 2.524 179.469 176.870 0.126 0.000 1.073 309 L CA 0.886 55.788 54.840 0.102 0.000 0.745 309 L CB -0.566 41.591 42.059 0.164 0.000 0.894 309 L HN -0.016 nan 8.230 nan 0.000 0.432 310 V N -0.091 119.887 119.914 0.108 0.000 2.427 310 V HA -0.294 3.857 4.120 0.052 0.000 0.248 310 V C 2.140 178.227 176.094 -0.011 0.000 1.051 310 V CA 2.058 64.407 62.300 0.083 0.000 1.048 310 V CB -0.487 31.343 31.823 0.012 0.000 0.666 310 V HN 0.479 nan 8.190 nan 0.000 0.456 311 D N 0.262 120.621 120.400 -0.068 0.000 2.144 311 D HA -0.137 4.534 4.640 0.052 0.000 0.199 311 D C 2.118 178.342 176.300 -0.127 0.000 0.984 311 D CA 1.359 55.305 54.000 -0.091 0.000 0.834 311 D CB -0.098 40.639 40.800 -0.105 0.000 0.955 311 D HN 0.370 nan 8.370 nan 0.000 0.465 312 A N 0.467 123.165 122.820 -0.203 0.000 1.883 312 A HA -0.236 4.115 4.320 0.052 0.000 0.217 312 A C 2.105 179.533 177.584 -0.261 0.000 1.186 312 A CA 1.847 53.664 52.037 -0.365 0.000 0.624 312 A CB -0.695 17.812 19.000 -0.821 0.000 0.822 312 A HN 0.363 nan 8.150 nan 0.000 0.444 313 E N -0.307 119.818 120.200 -0.124 0.000 2.047 313 E HA -0.088 4.293 4.350 0.052 0.000 0.191 313 E C 2.339 178.931 176.600 -0.013 0.000 0.987 313 E CA 0.917 57.316 56.400 -0.000 0.000 0.799 313 E CB -0.352 29.416 29.700 0.115 0.000 0.752 313 E HN 0.599 nan 8.360 nan 0.000 0.449 314 A N 1.612 124.420 122.820 -0.021 0.000 1.986 314 A HA -0.209 4.142 4.320 0.052 0.000 0.220 314 A C 2.011 179.574 177.584 -0.035 0.000 1.171 314 A CA 1.358 53.381 52.037 -0.022 0.000 0.640 314 A CB -0.438 18.544 19.000 -0.030 0.000 0.811 314 A HN 0.098 nan 8.150 nan 0.000 0.451 315 R N -1.604 118.861 120.500 -0.060 0.000 2.275 315 R HA 0.179 4.550 4.340 0.052 0.000 0.199 315 R C 1.173 177.443 176.300 -0.050 0.000 0.989 315 R CA 0.517 56.581 56.100 -0.061 0.000 1.016 315 R CB -0.133 30.116 30.300 -0.086 0.000 0.918 315 R HN 0.725 nan 8.270 nan 0.000 0.473 316 G N 1.345 110.119 108.800 -0.043 0.000 2.171 316 G HA2 -0.232 3.759 3.960 0.052 0.000 0.238 316 G HA3 -0.232 3.759 3.960 0.052 0.000 0.238 316 G C 0.114 174.999 174.900 -0.026 0.000 1.039 316 G CA -0.098 44.990 45.100 -0.020 0.000 0.759 316 G HN 0.120 nan 8.290 nan 0.000 0.501 317 V N 1.208 121.081 119.914 -0.068 0.000 2.557 317 V HA 0.151 4.302 4.120 0.052 0.000 0.301 317 V C 1.062 177.168 176.094 0.020 0.000 1.026 317 V CA 0.061 62.321 62.300 -0.067 0.000 1.137 317 V CB 0.845 32.548 31.823 -0.199 0.000 0.917 317 V HN 0.304 nan 8.190 nan 0.000 0.484 318 K N 3.264 123.694 120.400 0.049 0.000 2.237 318 K HA 0.324 4.675 4.320 0.052 0.000 0.270 318 K C 1.135 177.828 176.600 0.156 0.000 1.015 318 K CA 0.586 56.930 56.287 0.095 0.000 0.949 318 K CB 0.828 33.375 32.500 0.077 0.000 0.976 318 K HN 1.113 nan 8.250 nan 0.000 0.472 319 G N 2.509 111.434 108.800 0.209 0.000 2.366 319 G HA2 -0.288 3.703 3.960 0.052 0.000 0.299 319 G HA3 -0.288 3.703 3.960 0.052 0.000 0.299 319 G C -0.322 174.759 174.900 0.301 0.000 1.020 319 G CA 0.278 45.558 45.100 0.301 0.000 1.026 319 G HN 0.523 nan 8.290 nan 0.000 0.512 320 F N 1.406 121.295 119.950 -0.102 0.000 2.311 320 F HA 0.630 5.179 4.527 0.037 0.000 0.371 320 F C 0.119 175.633 175.800 -0.478 0.000 1.083 320 F CA -1.242 56.663 58.000 -0.159 0.000 1.113 320 F CB 0.942 39.873 39.000 -0.113 0.000 1.349 320 F HN 0.195 nan 8.300 nan 0.000 0.470 321 H N 4.783 123.615 119.070 -0.396 0.000 2.488 321 H HA 0.321 4.908 4.556 0.051 0.000 0.237 321 H C -2.446 172.609 175.328 -0.455 0.000 1.395 321 H CA -1.807 54.011 56.048 -0.383 0.000 1.491 321 H CB 0.079 29.754 29.762 -0.146 0.000 1.567 321 H HN 0.437 nan 8.280 nan 0.000 0.508 322 P HA 0.120 nan 4.420 nan 0.000 0.267 322 P C -0.242 176.723 177.300 -0.559 0.000 1.201 322 P CA -0.209 62.502 63.100 -0.649 0.000 0.775 322 P CB 0.824 31.988 31.700 -0.893 0.000 0.854 323 A N 2.544 125.107 122.820 -0.427 0.000 2.969 323 A HA 0.233 4.584 4.320 0.052 0.000 0.328 323 A C -0.163 177.331 177.584 -0.150 0.000 1.355 323 A CA -0.492 51.408 52.037 -0.228 0.000 1.018 323 A CB -0.716 18.257 19.000 -0.045 0.000 1.159 323 A HN 0.496 nan 8.150 nan 0.000 0.505 324 H N 1.205 120.316 119.070 0.068 0.000 2.707 324 H HA 0.456 5.040 4.556 0.046 0.000 0.359 324 H C 0.001 175.448 175.328 0.198 0.000 1.113 324 H CA 0.340 56.531 56.048 0.238 0.000 1.422 324 H CB 1.077 31.069 29.762 0.385 0.000 1.443 324 H HN 0.705 nan 8.280 nan 0.000 0.591 325 M N 2.377 122.222 119.600 0.409 0.000 2.578 325 M HA 0.365 4.876 4.480 0.052 0.000 0.276 325 M C -1.575 174.813 176.300 0.146 0.000 1.245 325 M CA -0.654 54.718 55.300 0.120 0.000 0.871 325 M CB 2.315 34.818 32.600 -0.162 0.000 1.722 325 M HN 0.412 nan 8.290 nan 0.000 0.473 326 I N 2.265 122.853 120.570 0.030 0.000 2.353 326 I HA 0.297 4.498 4.170 0.052 0.000 0.293 326 I C -0.810 175.248 176.117 -0.098 0.000 0.992 326 I CA -0.170 61.165 61.300 0.058 0.000 1.268 326 I CB 1.221 39.236 38.000 0.026 0.000 1.387 326 I HN 0.510 nan 8.210 nan 0.000 0.478 327 D N 6.807 127.185 120.400 -0.037 0.000 2.346 327 D HA 0.332 5.003 4.640 0.052 0.000 0.255 327 D C -0.908 175.390 176.300 -0.003 0.000 1.276 327 D CA -0.230 53.749 54.000 -0.035 0.000 0.941 327 D CB 0.878 41.682 40.800 0.007 0.000 1.199 327 D HN 0.503 nan 8.370 nan 0.000 0.537 328 Q N 0.360 120.124 119.800 -0.060 0.000 2.484 328 Q HA 0.600 4.971 4.340 0.052 0.000 0.285 328 Q C -1.082 174.714 176.000 -0.340 0.000 1.097 328 Q CA -1.092 54.616 55.803 -0.158 0.000 0.802 328 Q CB 2.470 31.129 28.738 -0.132 0.000 1.444 328 Q HN 0.195 nan 8.270 nan 0.000 0.429 329 S N 0.044 115.508 115.700 -0.394 0.000 2.605 329 S HA 0.431 4.932 4.470 0.052 0.000 0.308 329 S C -1.749 172.587 174.600 -0.441 0.000 1.113 329 S CA -0.579 57.423 58.200 -0.330 0.000 1.049 329 S CB 0.281 63.434 63.200 -0.079 0.000 1.001 329 S HN 0.574 nan 8.310 nan 0.000 0.480 330 H N 4.025 123.130 119.070 0.059 0.000 2.661 330 H HA 0.422 5.008 4.556 0.051 0.000 0.290 330 H C 0.415 175.786 175.328 0.073 0.000 1.082 330 H CA -0.803 55.277 56.048 0.054 0.000 1.234 330 H CB 0.632 30.411 29.762 0.029 0.000 1.387 330 H HN 0.481 nan 8.280 nan 0.000 0.476 331 N N 1.867 120.653 118.700 0.143 0.000 2.356 331 N HA -0.040 4.731 4.740 0.052 0.000 0.178 331 N C 1.008 176.608 175.510 0.149 0.000 1.075 331 N CA 0.585 53.726 53.050 0.152 0.000 0.889 331 N CB 0.974 39.551 38.487 0.149 0.000 0.999 331 N HN 0.498 nan 8.380 nan 0.000 0.464 332 V N -2.615 117.371 119.914 0.121 0.000 3.166 332 V HA 0.424 4.575 4.120 0.052 0.000 0.332 332 V C 0.176 176.313 176.094 0.073 0.000 1.434 332 V CA -0.161 62.186 62.300 0.079 0.000 1.121 332 V CB -0.205 31.647 31.823 0.048 0.000 1.062 332 V HN 0.146 nan 8.190 nan 0.000 0.489 333 T N -3.587 111.024 114.554 0.095 0.000 2.838 333 T HA 0.466 4.847 4.350 0.052 0.000 0.292 333 T C -1.125 173.610 174.700 0.059 0.000 1.113 333 T CA -0.318 61.822 62.100 0.067 0.000 1.008 333 T CB 2.139 71.039 68.868 0.054 0.000 1.259 333 T HN 0.163 nan 8.240 nan 0.000 0.520 334 D N 1.328 121.746 120.400 0.031 0.000 2.358 334 D HA 0.223 4.894 4.640 0.052 0.000 0.258 334 D C -1.507 174.742 176.300 -0.086 0.000 1.223 334 D CA -1.871 52.143 54.000 0.023 0.000 0.886 334 D CB 1.357 42.198 40.800 0.067 0.000 1.120 334 D HN 0.118 nan 8.370 nan 0.000 0.482 335 P HA -0.169 nan 4.420 nan 0.000 0.216 335 P C 1.623 178.678 177.300 -0.409 0.000 1.154 335 P CA 1.132 64.063 63.100 -0.282 0.000 0.865 335 P CB 0.228 31.896 31.700 -0.053 0.000 0.789 336 I N -0.663 119.735 120.570 -0.288 0.000 2.226 336 I HA -0.232 3.969 4.170 0.052 0.000 0.245 336 I C 2.252 178.063 176.117 -0.509 0.000 1.100 336 I CA 1.532 62.591 61.300 -0.401 0.000 1.374 336 I CB -0.677 37.040 38.000 -0.471 0.000 1.057 336 I HN 0.038 nan 8.210 nan 0.000 0.413 337 E N 0.459 120.362 120.200 -0.495 0.000 2.072 337 E HA -0.158 4.223 4.350 0.052 0.000 0.191 337 E C 2.362 178.807 176.600 -0.258 0.000 0.985 337 E CA 1.388 57.559 56.400 -0.381 0.000 0.801 337 E CB -0.099 29.466 29.700 -0.224 0.000 0.750 337 E HN 0.338 nan 8.360 nan 0.000 0.452 338 S N 1.084 116.621 115.700 -0.271 0.000 2.356 338 S HA -0.110 4.391 4.470 0.052 0.000 0.223 338 S C 2.053 176.530 174.600 -0.205 0.000 1.032 338 S CA 0.801 58.877 58.200 -0.207 0.000 1.005 338 S CB -0.183 62.886 63.200 -0.220 0.000 0.867 338 S HN 0.167 nan 8.310 nan 0.000 0.449 339 L N 0.922 121.943 121.223 -0.336 0.000 2.083 339 L HA -0.119 4.252 4.340 0.052 0.000 0.209 339 L C 2.175 178.956 176.870 -0.147 0.000 1.083 339 L CA 1.066 55.786 54.840 -0.200 0.000 0.752 339 L CB -0.545 41.374 42.059 -0.233 0.000 0.899 339 L HN 0.317 nan 8.230 nan 0.000 0.433 340 I N -0.057 120.399 120.570 -0.190 0.000 2.127 340 I HA -0.317 3.884 4.170 0.052 0.000 0.241 340 I C 2.108 178.168 176.117 -0.095 0.000 1.075 340 I CA 1.357 62.568 61.300 -0.150 0.000 1.334 340 I CB -0.375 37.510 38.000 -0.193 0.000 1.040 340 I HN 0.344 nan 8.210 nan 0.000 0.405 341 N N 0.306 118.954 118.700 -0.087 0.000 2.331 341 N HA -0.091 4.680 4.740 0.052 0.000 0.180 341 N C 1.964 177.459 175.510 -0.026 0.000 1.019 341 N CA 0.971 53.993 53.050 -0.048 0.000 0.881 341 N CB -0.165 38.300 38.487 -0.036 0.000 0.972 341 N HN 0.194 nan 8.380 nan 0.000 0.435 342 S N 0.595 116.283 115.700 -0.020 0.000 2.355 342 S HA -0.009 4.492 4.470 0.052 0.000 0.222 342 S C 2.077 176.668 174.600 -0.015 0.000 1.031 342 S CA 0.994 59.202 58.200 0.013 0.000 0.993 342 S CB -0.273 62.957 63.200 0.050 0.000 0.859 342 S HN 0.478 nan 8.310 nan 0.000 0.453 343 A N 2.227 125.027 122.820 -0.033 0.000 1.940 343 A HA -0.181 4.170 4.320 0.052 0.000 0.219 343 A C 1.846 179.404 177.584 -0.043 0.000 1.176 343 A CA 1.745 53.758 52.037 -0.039 0.000 0.631 343 A CB -0.873 18.108 19.000 -0.033 0.000 0.814 343 A HN 0.635 nan 8.150 nan 0.000 0.446 344 N N -0.958 117.718 118.700 -0.040 0.000 2.142 344 N HA -0.170 4.601 4.740 0.052 0.000 0.186 344 N C 1.809 177.284 175.510 -0.058 0.000 1.023 344 N CA 1.180 54.205 53.050 -0.042 0.000 0.852 344 N CB -0.147 38.319 38.487 -0.034 0.000 0.998 344 N HN 0.470 nan 8.380 nan 0.000 0.424 345 E N 1.349 121.525 120.200 -0.041 0.000 2.153 345 E HA -0.078 4.303 4.350 0.052 0.000 0.194 345 E C 1.701 178.259 176.600 -0.070 0.000 0.988 345 E CA 0.858 57.242 56.400 -0.026 0.000 0.811 345 E CB -0.083 29.630 29.700 0.022 0.000 0.746 345 E HN 0.369 nan 8.360 nan 0.000 0.466 346 I N -0.285 120.211 120.570 -0.123 0.000 2.202 346 I HA -0.218 3.983 4.170 0.052 0.000 0.242 346 I C 2.469 178.298 176.117 -0.480 0.000 1.091 346 I CA 0.972 62.117 61.300 -0.258 0.000 1.368 346 I CB -0.223 37.580 38.000 -0.329 0.000 1.058 346 I HN 0.021 nan 8.210 nan 0.000 0.410 347 R N 0.246 120.561 120.500 -0.309 0.000 2.115 347 R HA -0.129 4.242 4.340 0.052 0.000 0.230 347 R C 2.425 178.557 176.300 -0.280 0.000 1.111 347 R CA 0.887 56.797 56.100 -0.317 0.000 0.976 347 R CB -0.249 29.989 30.300 -0.103 0.000 0.870 347 R HN 0.312 nan 8.270 nan 0.000 0.445 348 R N 0.532 120.910 120.500 -0.203 0.000 2.073 348 R HA -0.119 4.252 4.340 0.052 0.000 0.234 348 R C 2.101 178.305 176.300 -0.160 0.000 1.134 348 R CA 1.631 57.644 56.100 -0.144 0.000 0.952 348 R CB -0.206 30.043 30.300 -0.084 0.000 0.850 348 R HN 0.187 nan 8.270 nan 0.000 0.433 349 A N 0.007 122.712 122.820 -0.191 0.000 1.898 349 A HA -0.213 4.138 4.320 0.052 0.000 0.216 349 A C 2.004 179.338 177.584 -0.417 0.000 1.181 349 A CA 1.298 53.276 52.037 -0.098 0.000 0.620 349 A CB -0.870 18.152 19.000 0.037 0.000 0.819 349 A HN 0.619 nan 8.150 nan 0.000 0.442 350 Y N 0.854 120.432 120.300 -1.203 0.000 2.128 350 Y HA -0.136 4.431 4.550 0.028 0.000 0.284 350 Y C 2.617 178.194 175.900 -0.538 0.000 1.154 350 Y CA 1.305 58.638 58.100 -1.278 0.000 1.149 350 Y CB -0.732 36.687 38.460 -1.736 0.000 0.976 350 Y HN 0.296 nan 8.280 nan 0.000 0.505 351 A N 0.259 122.769 122.820 -0.516 0.000 1.902 351 A HA -0.252 4.099 4.320 0.052 0.000 0.217 351 A C 2.110 179.544 177.584 -0.250 0.000 1.181 351 A CA 1.992 53.789 52.037 -0.400 0.000 0.623 351 A CB -0.752 18.119 19.000 -0.216 0.000 0.818 351 A HN 0.702 nan 8.150 nan 0.000 0.443 352 Q N -0.707 119.033 119.800 -0.100 0.000 2.167 352 Q HA -0.020 4.351 4.340 0.052 0.000 0.202 352 Q C 2.363 178.519 176.000 0.261 0.000 0.970 352 Q CA 1.130 56.992 55.803 0.098 0.000 0.855 352 Q CB -0.369 28.488 28.738 0.197 0.000 0.911 352 Q HN 0.681 nan 8.270 nan 0.000 0.438 353 A N 1.032 123.911 122.820 0.097 0.000 1.933 353 A HA -0.132 4.219 4.320 0.052 0.000 0.218 353 A C 2.030 179.539 177.584 -0.124 0.000 1.175 353 A CA 0.980 52.963 52.037 -0.091 0.000 0.628 353 A CB -0.562 18.302 19.000 -0.227 0.000 0.814 353 A HN 0.286 nan 8.150 nan 0.000 0.444 354 L N -0.711 120.360 121.223 -0.253 0.000 2.201 354 L HA -0.083 4.288 4.340 0.052 0.000 0.212 354 L C 2.044 178.841 176.870 -0.122 0.000 1.105 354 L CA 0.604 55.297 54.840 -0.245 0.000 0.775 354 L CB -0.357 41.464 42.059 -0.397 0.000 0.913 354 L HN 0.363 nan 8.230 nan 0.000 0.440 355 L N -0.721 120.459 121.223 -0.072 0.000 2.552 355 L HA 0.016 4.387 4.340 0.052 0.000 0.227 355 L C 0.699 177.577 176.870 0.014 0.000 1.146 355 L CA -0.283 54.537 54.840 -0.032 0.000 0.858 355 L CB -0.066 41.976 42.059 -0.030 0.000 0.969 355 L HN -0.037 nan 8.230 nan 0.000 0.451 356 V N 1.088 121.028 119.914 0.043 0.000 2.540 356 V HA -0.101 4.050 4.120 0.052 0.000 0.297 356 V C 0.446 176.559 176.094 0.032 0.000 1.024 356 V CA 0.016 62.358 62.300 0.071 0.000 1.105 356 V CB 0.723 32.593 31.823 0.078 0.000 0.938 356 V HN 0.129 nan 8.190 nan 0.000 0.482 357 D N 5.627 126.053 120.400 0.043 0.000 2.416 357 D HA 0.075 4.746 4.640 0.052 0.000 0.240 357 D C 1.396 177.709 176.300 0.022 0.000 1.250 357 D CA -0.268 53.748 54.000 0.025 0.000 0.967 357 D CB 0.486 41.307 40.800 0.035 0.000 1.059 357 D HN 0.338 nan 8.370 nan 0.000 0.512 358 R N 2.873 123.375 120.500 0.002 0.000 2.105 358 R HA -0.144 4.227 4.340 0.052 0.000 0.239 358 R C 1.770 178.059 176.300 -0.019 0.000 1.135 358 R CA 1.264 57.359 56.100 -0.007 0.000 0.967 358 R CB -0.873 29.415 30.300 -0.019 0.000 0.861 358 R HN 0.486 nan 8.270 nan 0.000 0.442 359 A N 1.236 124.039 122.820 -0.029 0.000 1.873 359 A HA -0.030 4.321 4.320 0.052 0.000 0.215 359 A C 2.437 179.969 177.584 -0.087 0.000 1.186 359 A CA 1.777 53.782 52.037 -0.052 0.000 0.616 359 A CB -0.632 18.337 19.000 -0.051 0.000 0.823 359 A HN 0.337 nan 8.150 nan 0.000 0.442 360 A N -0.507 122.266 122.820 -0.078 0.000 1.902 360 A HA -0.054 4.297 4.320 0.052 0.000 0.217 360 A C 2.153 179.668 177.584 -0.116 0.000 1.181 360 A CA 1.800 53.746 52.037 -0.150 0.000 0.623 360 A CB -0.658 18.337 19.000 -0.008 0.000 0.818 360 A HN 0.693 nan 8.150 nan 0.000 0.443 361 L N -0.178 121.074 121.223 0.048 0.000 2.017 361 L HA -0.110 4.261 4.340 0.052 0.000 0.208 361 L C 2.601 179.503 176.870 0.053 0.000 1.073 361 L CA 2.636 57.551 54.840 0.125 0.000 0.745 361 L CB -0.878 41.233 42.059 0.087 0.000 0.894 361 L HN 0.348 nan 8.230 nan 0.000 0.432 362 S N -0.617 115.076 115.700 -0.011 0.000 2.370 362 S HA -0.164 4.337 4.470 0.052 0.000 0.226 362 S C 2.038 176.606 174.600 -0.053 0.000 1.033 362 S CA 1.413 59.597 58.200 -0.028 0.000 1.011 362 S CB -0.911 62.265 63.200 -0.041 0.000 0.852 362 S HN 0.687 nan 8.310 nan 0.000 0.457 363 G N -0.691 108.029 108.800 -0.134 0.000 2.402 363 G HA2 -0.143 3.848 3.960 0.052 0.000 0.216 363 G HA3 -0.143 3.848 3.960 0.052 0.000 0.216 363 G C 1.130 175.939 174.900 -0.152 0.000 1.162 363 G CA 0.865 45.845 45.100 -0.199 0.000 0.777 363 G HN 0.592 nan 8.290 nan 0.000 0.539 364 Y N 0.962 121.260 120.300 -0.003 0.000 2.293 364 Y HA -0.016 4.565 4.550 0.051 0.000 0.291 364 Y C 3.087 178.986 175.900 -0.002 0.000 1.137 364 Y CA 1.011 59.110 58.100 -0.001 0.000 1.202 364 Y CB -0.395 38.067 38.460 0.003 0.000 0.990 364 Y HN 0.287 nan 8.280 nan 0.000 0.537 365 Q N -0.164 119.715 119.800 0.131 0.000 2.046 365 Q HA -0.162 4.209 4.340 0.052 0.000 0.200 365 Q C 1.953 177.979 176.000 0.044 0.000 0.975 365 Q CA 1.306 57.152 55.803 0.072 0.000 0.836 365 Q CB -0.086 28.676 28.738 0.041 0.000 0.896 365 Q HN 0.390 nan 8.270 nan 0.000 0.428 366 E N 0.935 121.149 120.200 0.023 0.000 2.150 366 E HA -0.140 4.241 4.350 0.052 0.000 0.193 366 E C 1.213 177.825 176.600 0.020 0.000 0.985 366 E CA 0.905 57.311 56.400 0.010 0.000 0.814 366 E CB -0.074 29.620 29.700 -0.010 0.000 0.752 366 E HN 0.375 nan 8.360 nan 0.000 0.466 367 D N 0.652 121.075 120.400 0.038 0.000 2.355 367 D HA -0.033 4.638 4.640 0.052 0.000 0.218 367 D C -0.024 176.311 176.300 0.058 0.000 1.004 367 D CA 0.067 54.097 54.000 0.050 0.000 0.880 367 D CB -0.035 40.811 40.800 0.076 0.000 0.911 367 D HN 0.060 nan 8.370 nan 0.000 0.528 368 N N 1.816 120.551 118.700 0.059 0.000 2.740 368 N HA -0.172 4.599 4.740 0.052 0.000 0.248 368 N C -0.632 174.909 175.510 0.051 0.000 1.062 368 N CA 0.552 53.630 53.050 0.046 0.000 0.704 368 N CB -1.004 37.500 38.487 0.028 0.000 0.968 368 N HN 0.272 nan 8.380 nan 0.000 0.547 369 D N 0.173 120.624 120.400 0.084 0.000 2.639 369 D HA 0.458 5.129 4.640 0.052 0.000 0.233 369 D C 1.264 177.561 176.300 -0.004 0.000 1.161 369 D CA 0.177 54.210 54.000 0.055 0.000 1.003 369 D CB 0.205 41.091 40.800 0.143 0.000 1.034 369 D HN 0.341 nan 8.370 nan 0.000 0.514 370 A N 3.055 125.872 122.820 -0.006 0.000 1.917 370 A HA -0.210 4.141 4.320 0.052 0.000 0.219 370 A C 2.088 179.639 177.584 -0.054 0.000 1.182 370 A CA 1.147 53.174 52.037 -0.017 0.000 0.633 370 A CB -0.519 18.476 19.000 -0.008 0.000 0.819 370 A HN 0.588 nan 8.150 nan 0.000 0.448 371 L N -1.461 119.716 121.223 -0.077 0.000 1.994 371 L HA -0.168 4.203 4.340 0.052 0.000 0.208 371 L C 2.471 179.232 176.870 -0.181 0.000 1.071 371 L CA 1.800 56.579 54.840 -0.102 0.000 0.745 371 L CB -0.213 41.792 42.059 -0.090 0.000 0.892 371 L HN 0.287 nan 8.230 nan 0.000 0.431 372 M N -0.730 118.674 119.600 -0.327 0.000 2.394 372 M HA -0.056 4.455 4.480 0.052 0.000 0.264 372 M C 2.334 178.290 176.300 -0.573 0.000 1.073 372 M CA 1.396 56.308 55.300 -0.646 0.000 1.111 372 M CB -1.435 30.364 32.600 -1.334 0.000 1.401 372 M HN 0.461 nan 8.290 nan 0.000 0.448 373 A N -0.660 121.993 122.820 -0.279 0.000 1.855 373 A HA -0.145 4.206 4.320 0.052 0.000 0.215 373 A C 2.376 179.962 177.584 0.004 0.000 1.191 373 A CA 2.305 54.330 52.037 -0.020 0.000 0.613 373 A CB -1.161 17.870 19.000 0.052 0.000 0.829 373 A HN 0.406 nan 8.150 nan 0.000 0.442 374 T N -0.940 113.606 114.554 -0.014 0.000 2.867 374 T HA -0.126 4.255 4.350 0.052 0.000 0.268 374 T C 1.913 176.631 174.700 0.030 0.000 1.057 374 T CA 1.828 63.950 62.100 0.035 0.000 1.136 374 T CB -0.233 68.652 68.868 0.028 0.000 0.874 374 T HN 0.590 nan 8.240 nan 0.000 0.466 375 E N 0.476 120.652 120.200 -0.040 0.000 2.150 375 E HA -0.073 4.308 4.350 0.052 0.000 0.193 375 E C 2.155 178.755 176.600 0.001 0.000 0.985 375 E CA 1.586 57.961 56.400 -0.043 0.000 0.814 375 E CB -0.683 28.957 29.700 -0.100 0.000 0.752 375 E HN 0.388 nan 8.360 nan 0.000 0.466 376 T N 0.840 115.405 114.554 0.018 0.000 2.746 376 T HA -0.081 4.300 4.350 0.052 0.000 0.267 376 T C 1.746 176.523 174.700 0.128 0.000 1.039 376 T CA 1.307 63.463 62.100 0.093 0.000 1.142 376 T CB -0.194 68.778 68.868 0.174 0.000 0.866 376 T HN 0.141 nan 8.240 nan 0.000 0.444 377 L N 0.355 121.677 121.223 0.164 0.000 2.056 377 L HA -0.050 4.321 4.340 0.052 0.000 0.207 377 L C 2.744 179.758 176.870 0.240 0.000 1.078 377 L CA 0.979 55.993 54.840 0.290 0.000 0.749 377 L CB -0.414 41.861 42.059 0.359 0.000 0.901 377 L HN 0.060 nan 8.230 nan 0.000 0.433 378 K N 0.447 120.934 120.400 0.144 0.000 2.147 378 K HA -0.133 4.218 4.320 0.052 0.000 0.205 378 K C 2.125 178.730 176.600 0.008 0.000 1.049 378 K CA 1.184 57.505 56.287 0.057 0.000 0.936 378 K CB -0.288 32.205 32.500 -0.012 0.000 0.722 378 K HN 0.324 nan 8.250 nan 0.000 0.446 379 R N 0.140 120.651 120.500 0.018 0.000 2.120 379 R HA -0.070 4.301 4.340 0.052 0.000 0.234 379 R C 2.267 178.553 176.300 -0.022 0.000 1.123 379 R CA 1.270 57.364 56.100 -0.010 0.000 0.975 379 R CB -0.239 30.067 30.300 0.009 0.000 0.866 379 R HN 0.161 nan 8.270 nan 0.000 0.446 380 A N 0.147 122.981 122.820 0.024 0.000 1.874 380 A HA -0.167 4.184 4.320 0.052 0.000 0.214 380 A C 1.931 179.457 177.584 -0.098 0.000 1.189 380 A CA 0.806 52.858 52.037 0.025 0.000 0.615 380 A CB -0.685 18.424 19.000 0.183 0.000 0.830 380 A HN 0.396 nan 8.150 nan 0.000 0.443 381 Y N 0.913 120.961 120.300 -0.420 0.000 2.207 381 Y HA -0.178 4.401 4.550 0.049 0.000 0.287 381 Y C 2.380 178.067 175.900 -0.355 0.000 1.156 381 Y CA 1.934 59.612 58.100 -0.704 0.000 1.182 381 Y CB -0.241 37.632 38.460 -0.980 0.000 0.979 381 Y HN 0.231 nan 8.280 nan 0.000 0.521 382 R N -0.408 119.878 120.500 -0.356 0.000 2.189 382 R HA -0.035 4.336 4.340 0.052 0.000 0.223 382 R C 0.473 176.587 176.300 -0.310 0.000 1.092 382 R CA 0.994 56.876 56.100 -0.362 0.000 0.989 382 R CB -0.618 29.568 30.300 -0.190 0.000 0.876 382 R HN 0.163 nan 8.270 nan 0.000 0.457 383 T N 1.821 116.226 114.554 -0.248 0.000 2.829 383 T HA -0.052 4.329 4.350 0.052 0.000 0.293 383 T C -0.125 174.448 174.700 -0.211 0.000 0.970 383 T CA 0.105 62.090 62.100 -0.191 0.000 1.168 383 T CB 0.686 69.468 68.868 -0.143 0.000 0.911 383 T HN 0.014 nan 8.240 nan 0.000 0.535 384 D N 3.557 123.851 120.400 -0.176 0.000 2.402 384 D HA 0.095 4.766 4.640 0.052 0.000 0.235 384 D C 1.100 177.322 176.300 -0.131 0.000 1.226 384 D CA -0.710 53.196 54.000 -0.157 0.000 0.918 384 D CB 0.299 41.022 40.800 -0.128 0.000 1.043 384 D HN 0.346 nan 8.370 nan 0.000 0.506 385 V N 1.632 121.467 119.914 -0.131 0.000 3.620 385 V HA 0.127 4.278 4.120 0.052 0.000 0.286 385 V C 1.662 177.711 176.094 -0.076 0.000 1.288 385 V CA 0.023 62.257 62.300 -0.111 0.000 1.178 385 V CB -0.014 31.739 31.823 -0.116 0.000 0.986 385 V HN 0.265 nan 8.190 nan 0.000 0.431 386 E N 2.612 122.772 120.200 -0.068 0.000 2.130 386 E HA -0.119 4.262 4.350 0.052 0.000 0.196 386 E C -0.183 176.417 176.600 -0.000 0.000 0.998 386 E CA 2.315 58.693 56.400 -0.037 0.000 0.806 386 E CB -1.425 28.252 29.700 -0.038 0.000 0.738 386 E HN 0.517 nan 8.360 nan 0.000 0.459 387 P HA -0.103 nan 4.420 nan 0.000 0.216 387 P C 1.298 178.714 177.300 0.194 0.000 1.153 387 P CA 1.290 64.448 63.100 0.096 0.000 0.848 387 P CB -0.038 31.696 31.700 0.056 0.000 0.787 388 I N -1.665 118.962 120.570 0.096 0.000 2.179 388 I HA -0.237 3.964 4.170 0.052 0.000 0.242 388 I C 1.975 178.157 176.117 0.108 0.000 1.088 388 I CA 1.282 62.670 61.300 0.148 0.000 1.357 388 I CB -0.726 37.282 38.000 0.015 0.000 1.051 388 I HN -0.101 nan 8.210 nan 0.000 0.409 389 L N 0.843 122.091 121.223 0.042 0.000 2.042 389 L HA -0.203 4.168 4.340 0.052 0.000 0.210 389 L C 2.701 179.591 176.870 0.034 0.000 1.076 389 L CA 2.207 57.062 54.840 0.024 0.000 0.749 389 L CB -1.239 40.815 42.059 -0.007 0.000 0.893 389 L HN 0.215 nan 8.230 nan 0.000 0.432 390 A N -0.884 121.960 122.820 0.040 0.000 1.877 390 A HA -0.232 4.119 4.320 0.052 0.000 0.216 390 A C 2.327 179.923 177.584 0.021 0.000 1.186 390 A CA 1.712 53.766 52.037 0.030 0.000 0.620 390 A CB -0.556 18.464 19.000 0.033 0.000 0.822 390 A HN 0.389 nan 8.150 nan 0.000 0.443 391 E N 0.386 120.608 120.200 0.038 0.000 2.077 391 E HA -0.066 4.315 4.350 0.052 0.000 0.193 391 E C 1.994 178.580 176.600 -0.023 0.000 0.989 391 E CA 1.615 57.986 56.400 -0.047 0.000 0.800 391 E CB -0.529 29.077 29.700 -0.157 0.000 0.746 391 E HN 0.453 nan 8.360 nan 0.000 0.452 392 A N 0.752 123.590 122.820 0.030 0.000 1.933 392 A HA -0.188 4.163 4.320 0.052 0.000 0.218 392 A C 2.234 179.835 177.584 0.027 0.000 1.175 392 A CA 1.680 53.738 52.037 0.035 0.000 0.628 392 A CB -0.453 18.579 19.000 0.054 0.000 0.814 392 A HN 0.212 nan 8.150 nan 0.000 0.444 393 R N -1.168 119.345 120.500 0.022 0.000 2.075 393 R HA -0.063 4.308 4.340 0.052 0.000 0.232 393 R C 2.543 178.847 176.300 0.005 0.000 1.126 393 R CA 1.306 57.417 56.100 0.019 0.000 0.963 393 R CB -0.310 29.998 30.300 0.013 0.000 0.858 393 R HN 0.550 nan 8.270 nan 0.000 0.435 394 R N 1.189 121.684 120.500 -0.008 0.000 2.070 394 R HA -0.119 4.252 4.340 0.052 0.000 0.233 394 R C 2.194 178.482 176.300 -0.021 0.000 1.137 394 R CA 1.585 57.673 56.100 -0.020 0.000 0.945 394 R CB -0.048 30.227 30.300 -0.040 0.000 0.845 394 R HN 0.128 nan 8.270 nan 0.000 0.430 395 R N -0.559 119.925 120.500 -0.027 0.000 2.152 395 R HA -0.075 4.296 4.340 0.052 0.000 0.232 395 R C 1.696 177.996 176.300 0.000 0.000 1.117 395 R CA 1.748 57.835 56.100 -0.021 0.000 0.981 395 R CB -0.116 30.168 30.300 -0.026 0.000 0.870 395 R HN 0.414 nan 8.270 nan 0.000 0.451 396 T N -3.629 110.933 114.554 0.013 0.000 3.145 396 T HA 0.289 4.670 4.350 0.052 0.000 0.255 396 T C 1.073 175.783 174.700 0.016 0.000 1.039 396 T CA 0.250 62.365 62.100 0.026 0.000 0.928 396 T CB 1.088 69.988 68.868 0.054 0.000 1.029 396 T HN 0.346 nan 8.240 nan 0.000 0.554 397 G N 0.008 108.812 108.800 0.006 0.000 2.131 397 G HA2 0.004 3.995 3.960 0.052 0.000 0.223 397 G HA3 0.004 3.995 3.960 0.052 0.000 0.223 397 G C 0.358 175.258 174.900 0.000 0.000 0.990 397 G CA -0.323 44.777 45.100 0.001 0.000 0.671 397 G HN 0.994 nan 8.290 nan 0.000 0.521 398 G N -0.729 108.073 108.800 0.003 0.000 2.642 398 G HA2 0.880 4.871 3.960 0.052 0.000 0.291 398 G HA3 0.880 4.871 3.960 0.052 0.000 0.291 398 G C 0.113 175.013 174.900 0.001 0.000 1.345 398 G CA 0.122 45.223 45.100 0.002 0.000 1.043 398 G HN 1.518 nan 8.290 nan 0.000 0.528 399 A N -1.136 121.685 122.820 0.002 0.000 2.305 399 A HA 0.568 4.919 4.320 0.052 0.000 0.322 399 A C 1.168 178.753 177.584 0.003 0.000 1.187 399 A CA -0.496 51.543 52.037 0.004 0.000 0.825 399 A CB 1.579 20.585 19.000 0.011 0.000 1.164 399 A HN 0.683 nan 8.150 nan 0.000 0.498 400 V N 1.340 121.255 119.914 0.001 0.000 2.287 400 V HA -0.121 4.030 4.120 0.052 0.000 0.248 400 V C 0.869 176.966 176.094 0.004 0.000 1.053 400 V CA 2.422 64.722 62.300 0.001 0.000 1.027 400 V CB -0.286 31.537 31.823 -0.001 0.000 0.646 400 V HN 0.887 nan 8.190 nan 0.000 0.447 401 D N -1.474 118.930 120.400 0.007 0.000 2.432 401 D HA 0.238 4.909 4.640 0.052 0.000 0.265 401 D C -1.932 174.377 176.300 0.015 0.000 1.160 401 D CA -2.012 51.993 54.000 0.008 0.000 0.911 401 D CB 1.874 42.680 40.800 0.011 0.000 1.052 401 D HN 0.058 nan 8.370 nan 0.000 0.508 402 P HA -0.197 nan 4.420 nan 0.000 0.214 402 P C 1.658 178.980 177.300 0.038 0.000 1.169 402 P CA 0.850 63.955 63.100 0.009 0.000 0.908 402 P CB 0.456 32.144 31.700 -0.021 0.000 0.791 403 V N -0.447 119.480 119.914 0.022 0.000 2.490 403 V HA -0.242 3.909 4.120 0.052 0.000 0.250 403 V C 2.410 178.577 176.094 0.120 0.000 1.061 403 V CA 2.123 64.459 62.300 0.059 0.000 1.064 403 V CB -1.751 30.081 31.823 0.015 0.000 0.670 403 V HN 0.117 nan 8.190 nan 0.000 0.461 404 A N -0.139 122.723 122.820 0.071 0.000 1.873 404 A HA -0.195 4.156 4.320 0.052 0.000 0.215 404 A C 2.417 180.039 177.584 0.063 0.000 1.186 404 A CA 2.375 54.448 52.037 0.059 0.000 0.616 404 A CB -0.953 18.067 19.000 0.033 0.000 0.823 404 A HN 0.479 nan 8.150 nan 0.000 0.442 405 T N -1.418 113.174 114.554 0.063 0.000 2.746 405 T HA -0.178 4.203 4.350 0.052 0.000 0.267 405 T C 1.789 176.533 174.700 0.073 0.000 1.039 405 T CA 1.684 63.816 62.100 0.053 0.000 1.142 405 T CB -0.459 68.437 68.868 0.045 0.000 0.866 405 T HN 0.570 nan 8.240 nan 0.000 0.444 406 Y N 2.184 122.475 120.300 -0.014 0.000 2.165 406 Y HA -0.157 4.424 4.550 0.052 0.000 0.286 406 Y C 2.449 178.364 175.900 0.024 0.000 1.155 406 Y CA 1.361 59.453 58.100 -0.013 0.000 1.164 406 Y CB -0.151 38.284 38.460 -0.042 0.000 0.978 406 Y HN 0.015 nan 8.280 nan 0.000 0.513 407 R N -0.289 120.233 120.500 0.037 0.000 2.115 407 R HA -0.033 4.338 4.340 0.052 0.000 0.226 407 R C 2.438 178.699 176.300 -0.065 0.000 1.100 407 R CA 0.868 56.944 56.100 -0.040 0.000 0.980 407 R CB -0.446 29.893 30.300 0.066 0.000 0.875 407 R HN 0.433 nan 8.270 nan 0.000 0.445 408 A N 1.074 123.876 122.820 -0.030 0.000 1.968 408 A HA -0.129 4.222 4.320 0.052 0.000 0.217 408 A C 2.155 179.714 177.584 -0.042 0.000 1.169 408 A CA 1.569 53.591 52.037 -0.025 0.000 0.638 408 A CB -0.339 18.659 19.000 -0.004 0.000 0.812 408 A HN 0.388 nan 8.150 nan 0.000 0.446 409 S N -1.159 114.504 115.700 -0.061 0.000 2.481 409 S HA 0.262 4.763 4.470 0.052 0.000 0.231 409 S C 1.525 176.085 174.600 -0.067 0.000 0.996 409 S CA 1.158 59.329 58.200 -0.048 0.000 0.942 409 S CB -0.777 62.407 63.200 -0.027 0.000 0.768 409 S HN 1.944 nan 8.310 nan 0.000 0.520 410 G N 0.547 109.274 108.800 -0.122 0.000 2.221 410 G HA2 -0.378 3.613 3.960 0.052 0.000 0.265 410 G HA3 -0.378 3.613 3.960 0.052 0.000 0.265 410 G C 0.150 174.976 174.900 -0.123 0.000 1.041 410 G CA 0.501 45.531 45.100 -0.117 0.000 0.807 410 G HN 0.657 nan 8.290 nan 0.000 0.502 411 Y N 0.591 120.699 120.300 -0.321 0.000 2.181 411 Y HA -0.140 4.442 4.550 0.053 0.000 0.288 411 Y C 2.768 178.570 175.900 -0.164 0.000 1.146 411 Y CA 2.541 60.494 58.100 -0.244 0.000 1.164 411 Y CB -0.153 38.132 38.460 -0.291 0.000 0.982 411 Y HN 0.330 nan 8.280 nan 0.000 0.515 412 R N 1.071 121.545 120.500 -0.042 0.000 2.083 412 R HA -0.159 4.212 4.340 0.052 0.000 0.237 412 R C 2.276 178.542 176.300 -0.056 0.000 1.137 412 R CA 1.855 57.981 56.100 0.044 0.000 0.951 412 R CB -1.273 29.092 30.300 0.108 0.000 0.851 412 R HN 0.417 nan 8.270 nan 0.000 0.434 413 A N 0.846 123.620 122.820 -0.076 0.000 1.940 413 A HA -0.186 4.165 4.320 0.052 0.000 0.219 413 A C 2.268 179.789 177.584 -0.104 0.000 1.176 413 A CA 1.656 53.651 52.037 -0.069 0.000 0.631 413 A CB -0.663 18.302 19.000 -0.059 0.000 0.814 413 A HN 0.464 nan 8.150 nan 0.000 0.446 414 R N 0.199 120.597 120.500 -0.171 0.000 2.096 414 R HA -0.146 4.225 4.340 0.052 0.000 0.229 414 R C 2.136 178.306 176.300 -0.216 0.000 1.134 414 R CA 2.742 58.716 56.100 -0.209 0.000 0.917 414 R CB -0.825 29.291 30.300 -0.307 0.000 0.832 414 R HN 0.512 nan 8.270 nan 0.000 0.430 415 V N -0.938 118.777 119.914 -0.332 0.000 2.568 415 V HA -0.105 4.046 4.120 0.052 0.000 0.253 415 V C 2.332 178.369 176.094 -0.095 0.000 1.072 415 V CA 1.799 63.967 62.300 -0.221 0.000 1.084 415 V CB -1.239 30.444 31.823 -0.234 0.000 0.676 415 V HN 0.482 nan 8.190 nan 0.000 0.469 416 A N 0.529 123.302 122.820 -0.077 0.000 2.015 416 A HA 0.215 4.566 4.320 0.052 0.000 0.219 416 A C 2.374 179.941 177.584 -0.029 0.000 1.163 416 A CA 1.886 53.906 52.037 -0.029 0.000 0.646 416 A CB -0.746 18.244 19.000 -0.016 0.000 0.806 416 A HN 0.984 nan 8.150 nan 0.000 0.448 417 A N -0.426 122.366 122.820 -0.048 0.000 2.132 417 A HA 0.084 4.435 4.320 0.052 0.000 0.213 417 A C 1.646 179.211 177.584 -0.032 0.000 1.154 417 A CA 1.013 53.029 52.037 -0.036 0.000 0.753 417 A CB -0.174 18.800 19.000 -0.043 0.000 0.826 417 A HN 0.608 nan 8.150 nan 0.000 0.469 418 E N -0.529 119.646 120.200 -0.042 0.000 2.452 418 E HA 0.095 4.476 4.350 0.052 0.000 0.197 418 E C 0.094 176.687 176.600 -0.010 0.000 1.022 418 E CA -0.017 56.365 56.400 -0.029 0.000 0.890 418 E CB 0.351 30.026 29.700 -0.043 0.000 0.918 418 E HN 0.429 nan 8.360 nan 0.000 0.496 419 R N 1.513 122.009 120.500 -0.006 0.000 2.711 419 R HA 0.374 4.745 4.340 0.052 0.000 0.284 419 R C -2.584 173.725 176.300 0.014 0.000 0.968 419 R CA -2.109 53.997 56.100 0.011 0.000 0.924 419 R CB 0.890 31.203 30.300 0.021 0.000 1.162 419 R HN -0.129 nan 8.270 nan 0.000 0.465 420 P HA -0.030 nan 4.420 nan 0.000 0.268 420 P C -0.576 176.736 177.300 0.020 0.000 1.208 420 P CA 0.116 63.227 63.100 0.018 0.000 0.777 420 P CB 0.558 32.270 31.700 0.021 0.000 0.875 421 A N 0.000 122.831 122.820 0.019 0.000 2.254 421 A HA 0.000 4.351 4.320 0.052 0.000 0.244 421 A CA 0.000 52.050 52.037 0.022 0.000 0.836 421 A CB 0.000 19.012 19.000 0.020 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486