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 2i57_1_A 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 RVAAERPAS 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 0.000 175.827 175.800 0.045 0.000 0.967 4 F CA 0.000 58.013 58.000 0.022 0.000 1.383 4 F CB 0.000 39.010 39.000 0.017 0.000 1.145 5 R N 1.273 121.887 120.500 0.189 0.000 2.092 5 R HA 0.145 4.486 4.340 0.002 0.000 0.231 5 R C 0.448 176.870 176.300 0.203 0.000 1.119 5 R CA 1.016 57.229 56.100 0.189 0.000 0.970 5 R CB 0.177 30.532 30.300 0.092 0.000 0.864 5 R HN 0.287 nan 8.270 nan 0.000 0.440 6 I N 1.047 121.711 120.570 0.156 0.000 2.378 6 I HA 0.262 4.433 4.170 0.002 0.000 0.291 6 I C 0.197 176.370 176.117 0.092 0.000 0.992 6 I CA -1.715 59.652 61.300 0.112 0.000 1.154 6 I CB 1.113 39.148 38.000 0.058 0.000 1.315 6 I HN -0.076 nan 8.210 nan 0.000 0.448 7 A N 6.161 129.013 122.820 0.053 0.000 2.567 7 A HA 0.025 4.346 4.320 0.002 0.000 0.240 7 A C 1.264 178.790 177.584 -0.097 0.000 1.053 7 A CA 0.177 52.204 52.037 -0.016 0.000 0.755 7 A CB 0.112 19.105 19.000 -0.011 0.000 0.978 7 A HN 0.827 nan 8.150 nan 0.000 0.507 8 Q N 1.166 120.826 119.800 -0.233 0.000 2.170 8 Q HA -0.228 4.113 4.340 0.002 0.000 0.203 8 Q C 1.269 177.176 176.000 -0.156 0.000 0.976 8 Q CA 1.850 57.483 55.803 -0.284 0.000 0.858 8 Q CB -0.175 28.275 28.738 -0.479 0.000 0.907 8 Q HN 1.052 nan 8.270 nan 0.000 0.433 9 D N -0.216 120.113 120.400 -0.118 0.000 2.178 9 D HA -0.132 4.509 4.640 0.002 0.000 0.202 9 D C 1.699 177.966 176.300 -0.055 0.000 0.974 9 D CA 0.849 54.803 54.000 -0.076 0.000 0.841 9 D CB -0.286 40.479 40.800 -0.059 0.000 0.953 9 D HN 0.027 nan 8.370 nan 0.000 0.478 10 V N 0.464 120.349 119.914 -0.048 0.000 2.323 10 V HA -0.195 3.925 4.120 0.002 0.000 0.244 10 V C 2.689 178.766 176.094 -0.029 0.000 1.041 10 V CA 1.222 63.504 62.300 -0.030 0.000 1.025 10 V CB -0.392 31.421 31.823 -0.018 0.000 0.656 10 V HN 0.197 nan 8.190 nan 0.000 0.451 11 V N 0.595 120.487 119.914 -0.037 0.000 2.287 11 V HA -0.278 3.843 4.120 0.002 0.000 0.248 11 V C 2.759 178.833 176.094 -0.034 0.000 1.053 11 V CA 2.126 64.408 62.300 -0.030 0.000 1.027 11 V CB -1.270 30.531 31.823 -0.036 0.000 0.646 11 V HN 0.549 nan 8.190 nan 0.000 0.447 12 A N 0.144 122.934 122.820 -0.049 0.000 1.883 12 A HA -0.283 4.038 4.320 0.002 0.000 0.217 12 A C 2.433 179.997 177.584 -0.033 0.000 1.186 12 A CA 2.233 54.243 52.037 -0.045 0.000 0.624 12 A CB -0.624 18.343 19.000 -0.055 0.000 0.822 12 A HN 0.499 nan 8.150 nan 0.000 0.444 13 R N -0.619 119.862 120.500 -0.031 0.000 2.081 13 R HA -0.156 4.185 4.340 0.002 0.000 0.235 13 R C 1.795 178.083 176.300 -0.019 0.000 1.131 13 R CA 1.698 57.784 56.100 -0.024 0.000 0.960 13 R CB -0.190 30.097 30.300 -0.023 0.000 0.856 13 R HN 0.449 nan 8.270 nan 0.000 0.436 14 E N 0.332 120.522 120.200 -0.016 0.000 2.152 14 E HA -0.112 4.239 4.350 0.002 0.000 0.192 14 E C 1.561 178.154 176.600 -0.012 0.000 0.983 14 E CA 0.968 57.361 56.400 -0.010 0.000 0.818 14 E CB -0.316 29.381 29.700 -0.004 0.000 0.758 14 E HN 0.538 nan 8.360 nan 0.000 0.467 15 N N 0.956 119.646 118.700 -0.016 0.000 2.142 15 N HA -0.140 4.601 4.740 0.002 0.000 0.186 15 N C 1.699 177.197 175.510 -0.020 0.000 1.023 15 N CA 0.895 53.934 53.050 -0.019 0.000 0.852 15 N CB 0.018 38.491 38.487 -0.023 0.000 0.998 15 N HN 0.152 nan 8.380 nan 0.000 0.424 16 D N 1.374 121.761 120.400 -0.021 0.000 2.144 16 D HA -0.171 4.470 4.640 0.002 0.000 0.200 16 D C 1.928 178.218 176.300 -0.016 0.000 0.978 16 D CA 0.719 54.707 54.000 -0.020 0.000 0.833 16 D CB 0.112 40.900 40.800 -0.021 0.000 0.961 16 D HN 0.165 nan 8.370 nan 0.000 0.470 17 R N 0.327 120.819 120.500 -0.014 0.000 2.152 17 R HA -0.067 4.274 4.340 0.002 0.000 0.232 17 R C 1.562 177.856 176.300 -0.010 0.000 1.117 17 R CA 0.980 57.073 56.100 -0.011 0.000 0.981 17 R CB 0.123 30.417 30.300 -0.010 0.000 0.870 17 R HN 0.118 nan 8.270 nan 0.000 0.451 18 R N -1.146 119.348 120.500 -0.011 0.000 2.437 18 R HA 0.238 4.579 4.340 0.002 0.000 0.257 18 R C 1.662 177.956 176.300 -0.011 0.000 0.927 18 R CA 0.333 56.427 56.100 -0.009 0.000 1.078 18 R CB 0.685 30.981 30.300 -0.007 0.000 1.161 18 R HN 0.105 nan 8.270 nan 0.000 0.529 19 A N 1.024 123.835 122.820 -0.016 0.000 1.883 19 A HA -0.223 4.098 4.320 0.002 0.000 0.217 19 A C 2.160 179.735 177.584 -0.015 0.000 1.186 19 A CA 2.091 54.116 52.037 -0.021 0.000 0.624 19 A CB -0.584 18.402 19.000 -0.024 0.000 0.822 19 A HN 0.278 nan 8.150 nan 0.000 0.444 20 S N -0.427 115.266 115.700 -0.011 0.000 2.353 20 S HA -0.105 4.366 4.470 0.002 0.000 0.222 20 S C 2.192 176.791 174.600 -0.000 0.000 1.035 20 S CA 1.856 60.052 58.200 -0.006 0.000 1.025 20 S CB -0.534 62.662 63.200 -0.006 0.000 0.902 20 S HN 0.882 nan 8.310 nan 0.000 0.440 21 A N 1.176 123.996 122.820 -0.000 0.000 1.930 21 A HA 0.033 4.354 4.320 0.002 0.000 0.217 21 A C 2.160 179.752 177.584 0.013 0.000 1.175 21 A CA 1.598 53.637 52.037 0.004 0.000 0.627 21 A CB -0.853 18.147 19.000 -0.000 0.000 0.815 21 A HN 0.582 nan 8.150 nan 0.000 0.443 22 L N 0.174 121.403 121.223 0.011 0.000 2.017 22 L HA -0.143 4.198 4.340 0.002 0.000 0.208 22 L C 2.266 179.166 176.870 0.049 0.000 1.073 22 L CA 2.725 57.579 54.840 0.024 0.000 0.745 22 L CB -0.660 41.396 42.059 -0.004 0.000 0.894 22 L HN 0.466 nan 8.230 nan 0.000 0.432 23 K N -0.798 119.615 120.400 0.022 0.000 2.032 23 K HA -0.216 4.105 4.320 0.002 0.000 0.209 23 K C 1.961 178.602 176.600 0.069 0.000 1.048 23 K CA 1.766 58.074 56.287 0.035 0.000 0.927 23 K CB -0.116 32.389 32.500 0.008 0.000 0.712 23 K HN 0.362 nan 8.250 nan 0.000 0.441 24 E N 1.168 121.393 120.200 0.042 0.000 2.058 24 E HA -0.194 4.157 4.350 0.002 0.000 0.194 24 E C 1.861 178.484 176.600 0.039 0.000 0.997 24 E CA 1.313 57.733 56.400 0.033 0.000 0.801 24 E CB -0.356 29.353 29.700 0.014 0.000 0.746 24 E HN 0.453 nan 8.360 nan 0.000 0.450 25 D N -0.158 120.268 120.400 0.043 0.000 2.117 25 D HA -0.149 4.492 4.640 0.002 0.000 0.198 25 D C 1.968 178.296 176.300 0.046 0.000 0.982 25 D CA 0.770 54.788 54.000 0.030 0.000 0.828 25 D CB -0.449 40.365 40.800 0.024 0.000 0.967 25 D HN 0.215 nan 8.370 nan 0.000 0.464 26 Y N 1.985 122.269 120.300 -0.028 0.000 2.145 26 Y HA -0.170 4.381 4.550 0.002 0.000 0.286 26 Y C 2.158 178.043 175.900 -0.026 0.000 1.145 26 Y CA 1.681 59.765 58.100 -0.028 0.000 1.148 26 Y CB 0.076 38.522 38.460 -0.023 0.000 0.981 26 Y HN -0.043 nan 8.280 nan 0.000 0.507 27 E N -0.210 120.086 120.200 0.159 0.000 2.150 27 E HA -0.174 4.177 4.350 0.002 0.000 0.193 27 E C 2.314 178.901 176.600 -0.022 0.000 0.985 27 E CA 0.780 57.224 56.400 0.073 0.000 0.814 27 E CB -0.268 29.485 29.700 0.088 0.000 0.752 27 E HN 0.574 nan 8.360 nan 0.000 0.466 28 A N 1.452 124.257 122.820 -0.025 0.000 1.873 28 A HA -0.146 4.175 4.320 0.002 0.000 0.215 28 A C 2.183 179.716 177.584 -0.086 0.000 1.186 28 A CA 0.952 52.962 52.037 -0.045 0.000 0.616 28 A CB -0.477 18.503 19.000 -0.033 0.000 0.823 28 A HN 0.225 nan 8.150 nan 0.000 0.442 29 L N 0.214 121.360 121.223 -0.128 0.000 2.093 29 L HA 0.025 4.365 4.340 0.002 0.000 0.208 29 L C 2.320 179.062 176.870 -0.214 0.000 1.085 29 L CA 2.209 56.944 54.840 -0.176 0.000 0.755 29 L CB -1.048 40.877 42.059 -0.224 0.000 0.904 29 L HN 0.286 nan 8.230 nan 0.000 0.435 30 G N -0.926 107.712 108.800 -0.270 0.000 2.418 30 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 30 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 30 G C 1.587 176.413 174.900 -0.124 0.000 1.158 30 G CA 0.800 45.759 45.100 -0.236 0.000 0.771 30 G HN 0.627 nan 8.290 nan 0.000 0.545 31 A N 0.977 123.743 122.820 -0.089 0.000 1.898 31 A HA -0.088 4.233 4.320 0.002 0.000 0.216 31 A C 2.211 179.759 177.584 -0.061 0.000 1.181 31 A CA 1.823 53.825 52.037 -0.058 0.000 0.620 31 A CB -0.557 18.418 19.000 -0.042 0.000 0.819 31 A HN 0.442 nan 8.150 nan 0.000 0.442 32 N N 0.390 119.046 118.700 -0.073 0.000 2.120 32 N HA -0.110 4.630 4.740 0.002 0.000 0.188 32 N C 1.743 177.211 175.510 -0.069 0.000 1.024 32 N CA 1.555 54.564 53.050 -0.068 0.000 0.852 32 N CB -0.239 38.203 38.487 -0.076 0.000 1.003 32 N HN 0.502 nan 8.380 nan 0.000 0.424 33 L N 0.749 121.919 121.223 -0.088 0.000 2.093 33 L HA -0.065 4.276 4.340 0.002 0.000 0.208 33 L C 2.733 179.566 176.870 -0.061 0.000 1.085 33 L CA 1.037 55.828 54.840 -0.081 0.000 0.755 33 L CB -0.529 41.465 42.059 -0.107 0.000 0.904 33 L HN 0.161 nan 8.230 nan 0.000 0.435 34 A N 0.237 123.021 122.820 -0.059 0.000 1.908 34 A HA -0.219 4.102 4.320 0.002 0.000 0.218 34 A C 2.368 179.932 177.584 -0.033 0.000 1.181 34 A CA 1.489 53.501 52.037 -0.042 0.000 0.627 34 A CB -0.499 18.479 19.000 -0.037 0.000 0.818 34 A HN 0.319 nan 8.150 nan 0.000 0.445 35 R N -0.863 119.616 120.500 -0.034 0.000 2.152 35 R HA -0.054 4.287 4.340 0.002 0.000 0.232 35 R C 1.658 177.944 176.300 -0.024 0.000 1.117 35 R CA 1.310 57.394 56.100 -0.027 0.000 0.981 35 R CB -0.163 30.120 30.300 -0.028 0.000 0.870 35 R HN 0.467 nan 8.270 nan 0.000 0.451 36 R N -0.666 119.817 120.500 -0.029 0.000 2.334 36 R HA 0.115 4.456 4.340 0.002 0.000 0.220 36 R C 0.778 177.066 176.300 -0.021 0.000 0.917 36 R CA 0.479 56.565 56.100 -0.023 0.000 1.073 36 R CB 0.787 31.070 30.300 -0.028 0.000 1.056 36 R HN 0.300 nan 8.270 nan 0.000 0.506 37 G N 0.609 109.395 108.800 -0.023 0.000 2.143 37 G HA2 -0.242 3.719 3.960 0.002 0.000 0.248 37 G HA3 -0.242 3.719 3.960 0.002 0.000 0.248 37 G C -0.054 174.832 174.900 -0.024 0.000 0.991 37 G CA 0.058 45.145 45.100 -0.020 0.000 0.689 37 G HN 0.151 nan 8.290 nan 0.000 0.522 38 V N 0.590 120.485 119.914 -0.032 0.000 2.513 38 V HA 0.533 4.654 4.120 0.002 0.000 0.299 38 V C -0.231 175.838 176.094 -0.043 0.000 1.035 38 V CA -0.946 61.332 62.300 -0.038 0.000 0.889 38 V CB 1.985 33.779 31.823 -0.048 0.000 0.988 38 V HN 0.299 nan 8.190 nan 0.000 0.440 39 D N 3.548 123.927 120.400 -0.034 0.000 2.380 39 D HA 0.186 4.827 4.640 0.002 0.000 0.230 39 D C 0.973 177.251 176.300 -0.037 0.000 1.154 39 D CA -0.138 53.846 54.000 -0.028 0.000 0.859 39 D CB 1.339 42.132 40.800 -0.011 0.000 1.045 39 D HN 0.567 nan 8.370 nan 0.000 0.495 40 I N 3.522 124.055 120.570 -0.062 0.000 2.335 40 I HA -0.241 3.930 4.170 0.002 0.000 0.251 40 I C 1.587 177.704 176.117 0.000 0.000 1.129 40 I CA 1.133 62.377 61.300 -0.093 0.000 1.402 40 I CB 0.393 38.247 38.000 -0.243 0.000 1.069 40 I HN 0.331 nan 8.210 nan 0.000 0.424 41 E N 0.974 121.201 120.200 0.046 0.000 2.110 41 E HA -0.191 4.160 4.350 0.002 0.000 0.193 41 E C 2.223 178.855 176.600 0.053 0.000 0.988 41 E CA 1.312 57.764 56.400 0.087 0.000 0.804 41 E CB -0.373 29.372 29.700 0.074 0.000 0.745 41 E HN 0.647 nan 8.360 nan 0.000 0.458 42 A N 0.844 123.679 122.820 0.025 0.000 1.930 42 A HA -0.114 4.207 4.320 0.002 0.000 0.217 42 A C 2.593 180.182 177.584 0.008 0.000 1.175 42 A CA 1.312 53.359 52.037 0.016 0.000 0.627 42 A CB -0.520 18.482 19.000 0.004 0.000 0.815 42 A HN 0.136 nan 8.150 nan 0.000 0.443 43 V N -0.315 119.592 119.914 -0.011 0.000 2.307 43 V HA -0.206 3.915 4.120 0.002 0.000 0.245 43 V C 2.721 178.816 176.094 0.000 0.000 1.045 43 V CA 2.423 64.700 62.300 -0.037 0.000 1.024 43 V CB -1.352 30.427 31.823 -0.072 0.000 0.651 43 V HN 0.584 nan 8.190 nan 0.000 0.449 44 T N 0.679 115.259 114.554 0.043 0.000 2.759 44 T HA -0.182 4.169 4.350 0.002 0.000 0.269 44 T C 2.053 176.792 174.700 0.064 0.000 1.042 44 T CA 1.626 63.774 62.100 0.081 0.000 1.140 44 T CB -0.462 68.500 68.868 0.158 0.000 0.864 44 T HN 0.565 nan 8.240 nan 0.000 0.455 45 A N 1.628 124.483 122.820 0.057 0.000 1.972 45 A HA -0.119 4.202 4.320 0.002 0.000 0.219 45 A C 2.272 179.890 177.584 0.057 0.000 1.169 45 A CA 1.389 53.457 52.037 0.052 0.000 0.635 45 A CB -0.326 18.702 19.000 0.046 0.000 0.810 45 A HN 0.460 nan 8.150 nan 0.000 0.446 46 K N -0.669 119.773 120.400 0.070 0.000 2.098 46 K HA 0.050 4.371 4.320 0.002 0.000 0.203 46 K C 1.863 178.575 176.600 0.187 0.000 1.051 46 K CA 1.006 57.367 56.287 0.124 0.000 0.957 46 K CB -0.281 32.300 32.500 0.135 0.000 0.738 46 K HN 0.274 nan 8.250 nan 0.000 0.447 47 V N 3.129 123.138 119.914 0.158 0.000 2.332 47 V HA -0.270 3.851 4.120 0.002 0.000 0.248 47 V C 2.327 178.467 176.094 0.077 0.000 1.055 47 V CA 2.250 64.652 62.300 0.169 0.000 1.038 47 V CB -0.696 31.172 31.823 0.074 0.000 0.651 47 V HN 0.489 nan 8.190 nan 0.000 0.450 48 E N 0.365 120.592 120.200 0.045 0.000 2.409 48 E HA -0.216 4.135 4.350 0.002 0.000 0.198 48 E C 1.643 178.200 176.600 -0.072 0.000 1.024 48 E CA 1.092 57.508 56.400 0.026 0.000 0.861 48 E CB -0.204 29.526 29.700 0.051 0.000 0.788 48 E HN 0.546 nan 8.360 nan 0.000 0.521 49 K N 0.124 120.409 120.400 -0.193 0.000 2.373 49 K HA 0.143 4.464 4.320 0.002 0.000 0.202 49 K C -0.598 175.375 176.600 -1.045 0.000 1.025 49 K CA -0.429 55.525 56.287 -0.556 0.000 1.115 49 K CB 0.286 32.660 32.500 -0.211 0.000 0.858 49 K HN 0.049 nan 8.250 nan 0.000 0.525 50 F N 1.562 121.027 119.950 -0.808 0.000 2.404 50 F HA 0.305 4.833 4.527 0.001 0.000 0.358 50 F C -0.683 174.718 175.800 -0.666 0.000 1.120 50 F CA -0.868 56.679 58.000 -0.755 0.000 1.144 50 F CB 0.305 38.861 39.000 -0.740 0.000 1.133 50 F HN -0.215 nan 8.300 nan 0.000 0.495 51 F N 5.211 124.722 119.950 -0.733 0.000 2.522 51 F HA 0.687 5.215 4.527 0.001 0.000 0.324 51 F C -0.517 174.988 175.800 -0.493 0.000 1.077 51 F CA -1.458 56.283 58.000 -0.432 0.000 0.944 51 F CB 1.581 40.437 39.000 -0.240 0.000 1.175 51 F HN 0.213 nan 8.300 nan 0.000 0.468 52 V N 1.913 121.835 119.914 0.014 0.000 2.686 52 V HA 0.844 4.965 4.120 0.002 0.000 0.306 52 V C -0.651 175.490 176.094 0.080 0.000 1.065 52 V CA -0.802 61.547 62.300 0.083 0.000 0.894 52 V CB 1.471 33.389 31.823 0.158 0.000 1.004 52 V HN 1.056 nan 8.190 nan 0.000 0.424 53 A N 5.646 128.520 122.820 0.090 0.000 2.407 53 A HA 0.650 4.971 4.320 0.002 0.000 0.248 53 A C -0.279 177.302 177.584 -0.005 0.000 1.082 53 A CA -0.113 51.942 52.037 0.030 0.000 0.785 53 A CB 0.750 19.780 19.000 0.050 0.000 1.020 53 A HN 1.085 nan 8.150 nan 0.000 0.489 54 V N 4.667 124.542 119.914 -0.066 0.000 2.472 54 V HA 0.400 4.521 4.120 0.002 0.000 0.290 54 V C -2.022 173.929 176.094 -0.238 0.000 1.037 54 V CA -1.446 60.777 62.300 -0.128 0.000 0.908 54 V CB 1.766 33.520 31.823 -0.116 0.000 0.985 54 V HN 0.866 nan 8.190 nan 0.000 0.454 55 P HA 0.142 nan 4.420 nan 0.000 0.282 55 P C 0.759 177.654 177.300 -0.676 0.000 1.262 55 P CA -0.116 62.369 63.100 -1.024 0.000 0.773 55 P CB 1.446 32.064 31.700 -1.804 0.000 0.879 56 S N 3.333 118.854 115.700 -0.299 0.000 2.383 56 S HA -0.197 4.274 4.470 0.002 0.000 0.229 56 S C 1.534 176.191 174.600 0.095 0.000 1.030 56 S CA 0.940 59.157 58.200 0.029 0.000 1.002 56 S CB -1.512 61.843 63.200 0.257 0.000 0.829 56 S HN 0.687 nan 8.310 nan 0.000 0.467 57 W N 1.766 123.193 121.300 0.212 0.000 2.825 57 W HA 0.519 5.180 4.660 0.002 0.000 0.243 57 W C 1.678 178.247 176.519 0.084 0.000 1.293 57 W CA -0.163 57.265 57.345 0.139 0.000 1.403 57 W CB -0.704 28.911 29.460 0.257 0.000 1.134 57 W HN 0.234 nan 8.180 nan 0.000 0.666 58 G N 0.669 109.333 108.800 -0.226 0.000 2.986 58 G HA2 -0.044 3.917 3.960 0.002 0.000 0.213 58 G HA3 -0.044 3.917 3.960 0.002 0.000 0.213 58 G C 1.077 176.047 174.900 0.117 0.000 1.156 58 G CA 0.514 45.594 45.100 -0.032 0.000 0.763 58 G HN 0.274 nan 8.290 nan 0.000 0.547 59 V N 0.819 120.750 119.914 0.029 0.000 3.306 59 V HA 0.367 4.488 4.120 0.002 0.000 0.264 59 V C 1.385 177.519 176.094 0.068 0.000 1.149 59 V CA 1.054 63.370 62.300 0.027 0.000 1.143 59 V CB -0.336 31.496 31.823 0.015 0.000 0.767 59 V HN 0.226 nan 8.190 nan 0.000 0.476 60 G N -0.315 108.536 108.800 0.084 0.000 2.410 60 G HA2 0.447 4.408 3.960 0.002 0.000 0.330 60 G HA3 0.447 4.408 3.960 0.002 0.000 0.330 60 G C -0.331 174.629 174.900 0.101 0.000 1.142 60 G CA -0.222 44.923 45.100 0.075 0.000 0.902 60 G HN 0.223 nan 8.290 nan 0.000 0.491 61 T N 0.635 115.244 114.554 0.092 0.000 2.916 61 T HA 0.442 4.793 4.350 0.002 0.000 0.303 61 T C 0.973 175.722 174.700 0.081 0.000 1.025 61 T CA 0.577 62.745 62.100 0.112 0.000 1.142 61 T CB 1.087 70.022 68.868 0.112 0.000 0.947 61 T HN 0.712 nan 8.240 nan 0.000 0.544 62 G N 0.840 109.693 108.800 0.089 0.000 2.531 62 G HA2 0.738 4.699 3.960 0.002 0.000 0.313 62 G HA3 0.738 4.699 3.960 0.002 0.000 0.313 62 G C -0.111 174.824 174.900 0.058 0.000 1.238 62 G CA -0.405 44.725 45.100 0.051 0.000 0.994 62 G HN 0.978 nan 8.290 nan 0.000 0.493 63 G N -1.855 106.966 108.800 0.036 0.000 2.721 63 G HA2 0.722 4.683 3.960 0.002 0.000 0.296 63 G HA3 0.722 4.683 3.960 0.002 0.000 0.296 63 G C -0.419 174.508 174.900 0.045 0.000 1.383 63 G CA 0.375 45.498 45.100 0.038 0.000 0.788 63 G HN 1.138 nan 8.290 nan 0.000 0.500 64 T N -3.011 111.577 114.554 0.057 0.000 2.841 64 T HA 0.445 4.796 4.350 0.002 0.000 0.276 64 T C 1.412 176.109 174.700 -0.004 0.000 1.003 64 T CA -0.162 61.982 62.100 0.072 0.000 0.995 64 T CB 1.655 70.636 68.868 0.189 0.000 1.260 64 T HN 0.784 nan 8.240 nan 0.000 0.581 65 R N -0.614 119.829 120.500 -0.095 0.000 2.285 65 R HA 0.111 4.452 4.340 0.002 0.000 0.213 65 R C 1.150 177.242 176.300 -0.347 0.000 1.068 65 R CA 1.075 57.030 56.100 -0.242 0.000 1.004 65 R CB -0.711 29.380 30.300 -0.348 0.000 0.873 65 R HN 0.492 nan 8.270 nan 0.000 0.467 66 F N 0.911 120.862 119.950 0.002 0.000 2.387 66 F HA 0.382 4.910 4.527 0.001 0.000 0.294 66 F C 1.104 176.863 175.800 -0.069 0.000 1.093 66 F CA 0.608 58.603 58.000 -0.009 0.000 1.420 66 F CB 0.356 39.370 39.000 0.023 0.000 1.086 66 F HN 0.227 nan 8.300 nan 0.000 0.531 67 A N -0.421 122.413 122.820 0.023 0.000 2.522 67 A HA 0.613 4.934 4.320 0.002 0.000 0.294 67 A C -1.237 176.135 177.584 -0.354 0.000 1.001 67 A CA -0.880 51.006 52.037 -0.251 0.000 0.642 67 A CB 0.887 19.596 19.000 -0.484 0.000 1.326 67 A HN 0.058 nan 8.150 nan 0.000 0.435 68 R N 0.268 120.467 120.500 -0.502 0.000 2.532 68 R HA 0.701 5.042 4.340 0.002 0.000 0.297 68 R C -2.119 173.908 176.300 -0.456 0.000 0.984 68 R CA -0.493 55.412 56.100 -0.326 0.000 0.884 68 R CB 0.863 31.078 30.300 -0.141 0.000 1.182 68 R HN 0.584 nan 8.270 nan 0.000 0.442 69 F N 5.792 125.772 119.950 0.049 0.000 2.366 69 F HA 0.350 4.878 4.527 0.001 0.000 0.357 69 F C -1.609 174.217 175.800 0.044 0.000 1.107 69 F CA -2.064 55.963 58.000 0.045 0.000 1.208 69 F CB 1.019 40.047 39.000 0.046 0.000 1.464 69 F HN 0.314 nan 8.300 nan 0.000 0.501 70 P HA 0.170 nan 4.420 nan 0.000 0.268 70 P C 0.334 177.706 177.300 0.121 0.000 1.208 70 P CA 0.074 63.242 63.100 0.114 0.000 0.777 70 P CB 1.323 33.064 31.700 0.069 0.000 0.875 71 G N 0.849 109.710 108.800 0.102 0.000 2.583 71 G HA2 0.546 4.507 3.960 0.002 0.000 0.280 71 G HA3 0.546 4.507 3.960 0.002 0.000 0.280 71 G C -0.294 174.650 174.900 0.073 0.000 1.376 71 G CA -0.411 44.743 45.100 0.091 0.000 1.043 71 G HN 0.669 nan 8.290 nan 0.000 0.538 72 T N -3.481 111.111 114.554 0.065 0.000 2.899 72 T HA 0.451 4.802 4.350 0.002 0.000 0.284 72 T C 1.230 175.959 174.700 0.049 0.000 1.004 72 T CA 0.737 62.866 62.100 0.048 0.000 1.043 72 T CB 1.061 69.950 68.868 0.035 0.000 1.013 72 T HN 2.183 nan 8.240 nan 0.000 0.518 73 G N 1.273 110.092 108.800 0.032 0.000 2.305 73 G HA2 -0.198 3.763 3.960 0.002 0.000 0.287 73 G HA3 -0.198 3.763 3.960 0.002 0.000 0.287 73 G C -0.056 174.874 174.900 0.050 0.000 1.036 73 G CA -0.109 45.006 45.100 0.025 0.000 0.887 73 G HN 0.891 nan 8.290 nan 0.000 0.505 74 E N 0.921 121.153 120.200 0.052 0.000 2.414 74 E HA 0.167 4.518 4.350 0.002 0.000 0.263 74 E C -1.612 175.023 176.600 0.059 0.000 1.000 74 E CA -1.325 55.110 56.400 0.059 0.000 0.914 74 E CB 0.662 30.392 29.700 0.049 0.000 0.948 74 E HN 0.361 nan 8.360 nan 0.000 0.444 75 P HA 0.057 nan 4.420 nan 0.000 0.268 75 P C -0.028 177.312 177.300 0.067 0.000 1.205 75 P CA 0.061 63.207 63.100 0.078 0.000 0.771 75 P CB 0.654 32.407 31.700 0.088 0.000 0.858 76 R N 1.450 121.996 120.500 0.076 0.000 2.246 76 R HA 0.320 4.661 4.340 0.002 0.000 0.199 76 R C 1.359 177.711 176.300 0.087 0.000 0.984 76 R CA 0.785 56.929 56.100 0.073 0.000 1.015 76 R CB 0.070 30.415 30.300 0.075 0.000 0.930 76 R HN 0.693 nan 8.270 nan 0.000 0.475 77 G N -0.904 107.960 108.800 0.106 0.000 2.561 77 G HA2 0.141 4.102 3.960 0.002 0.000 0.310 77 G HA3 0.141 4.102 3.960 0.002 0.000 0.310 77 G C -0.322 174.629 174.900 0.085 0.000 1.292 77 G CA -0.677 44.490 45.100 0.110 0.000 0.811 77 G HN -0.019 nan 8.290 nan 0.000 0.482 78 I N -0.379 120.196 120.570 0.007 0.000 2.286 78 I HA 0.056 4.227 4.170 0.002 0.000 0.248 78 I C 2.233 178.255 176.117 -0.158 0.000 1.115 78 I CA 1.539 62.775 61.300 -0.106 0.000 1.392 78 I CB -0.437 37.407 38.000 -0.260 0.000 1.065 78 I HN 0.391 nan 8.210 nan 0.000 0.418 79 F N 0.777 120.793 119.950 0.111 0.000 2.186 79 F HA -0.162 4.366 4.527 0.001 0.000 0.299 79 F C 2.306 178.163 175.800 0.095 0.000 1.090 79 F CA 1.517 59.577 58.000 0.100 0.000 1.307 79 F CB -0.966 38.083 39.000 0.082 0.000 1.019 79 F HN 0.104 nan 8.300 nan 0.000 0.489 80 D N 0.241 120.784 120.400 0.238 0.000 2.117 80 D HA -0.120 4.521 4.640 0.002 0.000 0.198 80 D C 2.118 178.506 176.300 0.146 0.000 0.982 80 D CA 1.085 55.190 54.000 0.175 0.000 0.828 80 D CB -0.277 40.607 40.800 0.139 0.000 0.967 80 D HN 0.220 nan 8.370 nan 0.000 0.464 81 K N 0.175 120.645 120.400 0.115 0.000 2.057 81 K HA -0.064 4.257 4.320 0.002 0.000 0.207 81 K C 2.265 178.913 176.600 0.080 0.000 1.049 81 K CA 0.621 56.963 56.287 0.091 0.000 0.931 81 K CB -0.137 32.413 32.500 0.083 0.000 0.714 81 K HN 0.164 nan 8.250 nan 0.000 0.440 82 L N 1.018 122.293 121.223 0.087 0.000 2.083 82 L HA -0.210 4.131 4.340 0.002 0.000 0.209 82 L C 1.869 178.784 176.870 0.075 0.000 1.083 82 L CA 1.035 55.920 54.840 0.075 0.000 0.752 82 L CB -0.458 41.667 42.059 0.110 0.000 0.899 82 L HN 0.162 nan 8.230 nan 0.000 0.433 83 D N 0.139 120.614 120.400 0.124 0.000 2.123 83 D HA -0.186 4.455 4.640 0.002 0.000 0.196 83 D C 1.783 178.164 176.300 0.135 0.000 0.992 83 D CA 1.276 55.361 54.000 0.142 0.000 0.833 83 D CB -0.166 40.749 40.800 0.192 0.000 0.954 83 D HN 0.284 nan 8.370 nan 0.000 0.455 84 D N -0.559 119.926 120.400 0.141 0.000 2.149 84 D HA -0.067 4.574 4.640 0.002 0.000 0.201 84 D C 2.137 178.426 176.300 -0.020 0.000 0.972 84 D CA 0.392 54.452 54.000 0.101 0.000 0.835 84 D CB -0.515 40.367 40.800 0.136 0.000 0.966 84 D HN 0.212 nan 8.370 nan 0.000 0.476 85 C N 1.029 120.319 119.300 -0.016 0.000 2.422 85 C HA -0.017 4.444 4.460 0.002 0.000 0.279 85 C C 2.825 177.765 174.990 -0.082 0.000 1.305 85 C CA 0.709 59.690 59.018 -0.062 0.000 1.757 85 C CB -0.978 26.727 27.740 -0.059 0.000 1.962 85 C HN 0.355 nan 8.230 nan 0.000 0.499 86 A N -0.003 122.779 122.820 -0.062 0.000 2.015 86 A HA -0.064 4.257 4.320 0.002 0.000 0.219 86 A C 2.239 179.771 177.584 -0.086 0.000 1.163 86 A CA 1.782 53.775 52.037 -0.073 0.000 0.646 86 A CB -0.502 18.472 19.000 -0.043 0.000 0.806 86 A HN 0.386 nan 8.150 nan 0.000 0.448 87 V N 0.200 120.038 119.914 -0.127 0.000 2.358 87 V HA -0.247 3.874 4.120 0.002 0.000 0.246 87 V C 2.397 178.408 176.094 -0.140 0.000 1.047 87 V CA 1.970 64.159 62.300 -0.185 0.000 1.035 87 V CB -0.626 30.964 31.823 -0.388 0.000 0.658 87 V HN 0.592 nan 8.190 nan 0.000 0.452 88 I N 0.054 120.535 120.570 -0.148 0.000 2.179 88 I HA -0.296 3.875 4.170 0.002 0.000 0.242 88 I C 2.639 178.701 176.117 -0.091 0.000 1.088 88 I CA 1.871 63.089 61.300 -0.136 0.000 1.357 88 I CB -0.423 37.494 38.000 -0.139 0.000 1.051 88 I HN 0.361 nan 8.210 nan 0.000 0.409 89 Q N 1.214 120.961 119.800 -0.088 0.000 2.046 89 Q HA -0.256 4.085 4.340 0.002 0.000 0.200 89 Q C 2.154 178.127 176.000 -0.045 0.000 0.975 89 Q CA 1.776 57.534 55.803 -0.075 0.000 0.836 89 Q CB -0.431 28.242 28.738 -0.108 0.000 0.896 89 Q HN 0.467 nan 8.270 nan 0.000 0.428 90 Q N -0.569 119.209 119.800 -0.036 0.000 2.096 90 Q HA -0.147 4.194 4.340 0.002 0.000 0.204 90 Q C 1.943 177.954 176.000 0.020 0.000 0.982 90 Q CA 1.709 57.519 55.803 0.012 0.000 0.850 90 Q CB -0.051 28.716 28.738 0.047 0.000 0.901 90 Q HN 0.530 nan 8.270 nan 0.000 0.422 91 L N -0.593 120.627 121.223 -0.005 0.000 2.162 91 L HA -0.044 4.297 4.340 0.002 0.000 0.205 91 L C 2.533 179.401 176.870 -0.003 0.000 1.086 91 L CA 1.455 56.295 54.840 -0.001 0.000 0.778 91 L CB -0.315 41.738 42.059 -0.010 0.000 0.928 91 L HN 0.348 nan 8.230 nan 0.000 0.446 92 T N -5.022 109.526 114.554 -0.012 0.000 3.040 92 T HA 0.060 4.410 4.350 0.002 0.000 0.252 92 T C 1.159 175.880 174.700 0.034 0.000 1.064 92 T CA -0.336 61.765 62.100 0.002 0.000 1.110 92 T CB 0.229 69.091 68.868 -0.010 0.000 0.921 92 T HN 0.089 nan 8.240 nan 0.000 0.480 93 R N 0.379 120.897 120.500 0.031 0.000 3.946 93 R HA -0.157 4.184 4.340 0.002 0.000 0.329 93 R C 0.879 177.268 176.300 0.150 0.000 1.209 93 R CA 0.895 57.032 56.100 0.063 0.000 0.909 93 R CB -2.421 27.927 30.300 0.081 0.000 1.355 93 R HN 0.720 nan 8.270 nan 0.000 0.539 94 A N -0.317 122.578 122.820 0.124 0.000 2.431 94 A HA 0.182 4.502 4.320 0.002 0.000 0.239 94 A C 0.844 178.526 177.584 0.163 0.000 1.230 94 A CA 0.851 53.019 52.037 0.219 0.000 0.928 94 A CB 0.450 19.531 19.000 0.136 0.000 1.006 94 A HN 0.292 nan 8.150 nan 0.000 0.520 95 T N -2.613 111.957 114.554 0.026 0.000 3.585 95 T HA 0.333 4.684 4.350 0.002 0.000 0.252 95 T C -1.875 172.737 174.700 -0.146 0.000 1.382 95 T CA -0.955 61.118 62.100 -0.045 0.000 1.584 95 T CB 0.956 69.794 68.868 -0.049 0.000 0.892 95 T HN 0.098 nan 8.240 nan 0.000 0.671 96 P HA 0.003 nan 4.420 nan 0.000 0.223 96 P C -0.193 176.932 177.300 -0.293 0.000 1.151 96 P CA 0.553 63.449 63.100 -0.341 0.000 0.787 96 P CB 0.236 31.581 31.700 -0.591 0.000 0.788 97 N N -0.280 118.280 118.700 -0.234 0.000 2.319 97 N HA 0.326 5.067 4.740 0.002 0.000 0.305 97 N C -0.811 174.609 175.510 -0.150 0.000 1.103 97 N CA -0.611 52.313 53.050 -0.210 0.000 0.815 97 N CB 2.665 41.066 38.487 -0.144 0.000 1.288 97 N HN -0.238 nan 8.380 nan 0.000 0.493 98 V N 0.460 120.278 119.914 -0.160 0.000 2.581 98 V HA 0.365 4.486 4.120 0.002 0.000 0.303 98 V C 0.274 176.435 176.094 0.112 0.000 1.041 98 V CA -0.677 61.596 62.300 -0.045 0.000 0.907 98 V CB 1.845 33.645 31.823 -0.038 0.000 0.994 98 V HN 0.607 nan 8.190 nan 0.000 0.442 99 S N 4.361 120.120 115.700 0.097 0.000 2.429 99 S HA 0.683 5.154 4.470 0.002 0.000 0.302 99 S C -0.513 174.291 174.600 0.339 0.000 1.115 99 S CA -0.501 57.826 58.200 0.211 0.000 1.095 99 S CB 0.189 63.505 63.200 0.194 0.000 0.987 99 S HN 0.515 nan 8.310 nan 0.000 0.474 100 L N 4.227 125.666 121.223 0.361 0.000 2.375 100 L HA 0.537 4.878 4.340 0.002 0.000 0.268 100 L C 0.082 177.204 176.870 0.420 0.000 1.058 100 L CA -0.877 54.190 54.840 0.378 0.000 0.803 100 L CB 0.959 43.135 42.059 0.194 0.000 1.212 100 L HN 0.587 nan 8.230 nan 0.000 0.451 101 H N 2.922 122.220 119.070 0.380 0.000 2.609 101 H HA 0.464 5.021 4.556 0.002 0.000 0.344 101 H C -1.090 174.272 175.328 0.058 0.000 1.040 101 H CA -0.546 55.608 56.048 0.176 0.000 1.216 101 H CB 1.790 31.663 29.762 0.186 0.000 1.529 101 H HN 0.220 nan 8.280 nan 0.000 0.519 102 I N 6.723 127.351 120.570 0.097 0.000 2.412 102 I HA 0.197 4.368 4.170 0.002 0.000 0.296 102 I C -1.638 174.508 176.117 0.049 0.000 0.987 102 I CA -2.640 58.702 61.300 0.070 0.000 1.180 102 I CB 1.798 39.793 38.000 -0.007 0.000 1.340 102 I HN 0.451 nan 8.210 nan 0.000 0.455 103 P HA -0.033 nan 4.420 nan 0.000 0.249 103 P C 1.110 178.518 177.300 0.181 0.000 1.229 103 P CA 0.462 63.610 63.100 0.080 0.000 0.788 103 P CB 0.208 31.956 31.700 0.080 0.000 1.072 104 W N 1.857 123.223 121.300 0.109 0.000 2.318 104 W HA -0.112 4.549 4.660 0.001 0.000 0.313 104 W C 1.097 177.672 176.519 0.094 0.000 1.221 104 W CA 1.161 58.563 57.345 0.094 0.000 1.266 104 W CB -1.701 27.823 29.460 0.107 0.000 1.150 104 W HN 0.114 nan 8.180 nan 0.000 0.496 105 D N -0.306 120.299 120.400 0.342 0.000 2.342 105 D HA 0.011 4.652 4.640 0.002 0.000 0.221 105 D C 0.464 176.810 176.300 0.076 0.000 1.101 105 D CA 0.146 54.255 54.000 0.182 0.000 0.837 105 D CB -0.253 40.661 40.800 0.190 0.000 0.938 105 D HN 0.063 nan 8.370 nan 0.000 0.508 106 K N 1.181 121.640 120.400 0.098 0.000 2.511 106 K HA 0.254 4.575 4.320 0.002 0.000 0.280 106 K C -0.403 176.226 176.600 0.050 0.000 1.008 106 K CA 0.145 56.466 56.287 0.057 0.000 1.050 106 K CB 0.328 32.870 32.500 0.070 0.000 0.889 106 K HN 0.064 nan 8.250 nan 0.000 0.484 107 A N 3.561 126.401 122.820 0.033 0.000 2.544 107 A HA 0.167 4.488 4.320 0.002 0.000 0.291 107 A C -1.671 175.958 177.584 0.075 0.000 1.055 107 A CA -0.896 51.191 52.037 0.084 0.000 0.651 107 A CB 0.674 19.727 19.000 0.088 0.000 1.296 107 A HN 0.803 nan 8.150 nan 0.000 0.431 108 D N 0.818 121.292 120.400 0.123 0.000 2.472 108 D HA 0.295 4.936 4.640 0.002 0.000 0.248 108 D C -1.469 174.872 176.300 0.069 0.000 1.174 108 D CA -0.625 53.426 54.000 0.086 0.000 0.883 108 D CB 0.851 41.708 40.800 0.095 0.000 1.149 108 D HN 0.108 nan 8.370 nan 0.000 0.488 109 P HA -0.212 nan 4.420 nan 0.000 0.216 109 P C 1.160 178.466 177.300 0.011 0.000 1.153 109 P CA 1.206 64.292 63.100 -0.024 0.000 0.858 109 P CB 0.186 31.866 31.700 -0.033 0.000 0.789 110 K N -0.006 120.416 120.400 0.037 0.000 2.063 110 K HA -0.164 4.157 4.320 0.002 0.000 0.208 110 K C 1.927 178.582 176.600 0.092 0.000 1.048 110 K CA 1.485 57.804 56.287 0.054 0.000 0.928 110 K CB -0.583 31.943 32.500 0.043 0.000 0.713 110 K HN 0.372 nan 8.250 nan 0.000 0.442 111 E N 0.530 120.808 120.200 0.130 0.000 2.107 111 E HA -0.082 4.269 4.350 0.002 0.000 0.191 111 E C 2.252 179.055 176.600 0.339 0.000 0.982 111 E CA 0.543 57.068 56.400 0.208 0.000 0.809 111 E CB -0.086 29.758 29.700 0.240 0.000 0.756 111 E HN 0.184 nan 8.360 nan 0.000 0.459 112 L N 1.037 122.415 121.223 0.257 0.000 2.017 112 L HA -0.212 4.128 4.340 0.002 0.000 0.208 112 L C 2.600 179.629 176.870 0.265 0.000 1.073 112 L CA 1.153 56.098 54.840 0.174 0.000 0.745 112 L CB -0.382 41.593 42.059 -0.141 0.000 0.894 112 L HN 0.033 nan 8.230 nan 0.000 0.432 113 K N 0.652 121.152 120.400 0.167 0.000 2.032 113 K HA -0.165 4.156 4.320 0.002 0.000 0.209 113 K C 2.029 178.767 176.600 0.230 0.000 1.048 113 K CA 1.740 58.181 56.287 0.257 0.000 0.927 113 K CB -0.450 32.131 32.500 0.135 0.000 0.712 113 K HN 0.232 nan 8.250 nan 0.000 0.441 114 A N 0.630 123.552 122.820 0.171 0.000 1.908 114 A HA -0.179 4.142 4.320 0.002 0.000 0.218 114 A C 2.193 179.861 177.584 0.140 0.000 1.181 114 A CA 2.020 54.133 52.037 0.127 0.000 0.627 114 A CB -0.629 18.429 19.000 0.096 0.000 0.818 114 A HN 0.355 nan 8.150 nan 0.000 0.445 115 R N 0.047 120.677 120.500 0.215 0.000 2.075 115 R HA -0.016 4.324 4.340 0.002 0.000 0.232 115 R C 2.161 178.553 176.300 0.153 0.000 1.126 115 R CA 1.973 58.203 56.100 0.216 0.000 0.963 115 R CB -1.436 29.093 30.300 0.383 0.000 0.858 115 R HN 0.358 nan 8.270 nan 0.000 0.435 116 G N 0.484 109.402 108.800 0.196 0.000 2.459 116 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 116 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 116 G C 1.010 175.889 174.900 -0.034 0.000 1.183 116 G CA 1.065 46.175 45.100 0.017 0.000 0.776 116 G HN 0.370 nan 8.290 nan 0.000 0.552 117 D N 1.118 121.534 120.400 0.027 0.000 2.123 117 D HA -0.084 4.557 4.640 0.002 0.000 0.196 117 D C 2.806 179.088 176.300 -0.030 0.000 0.992 117 D CA 1.324 55.320 54.000 -0.008 0.000 0.833 117 D CB -0.533 40.282 40.800 0.024 0.000 0.954 117 D HN 0.325 nan 8.370 nan 0.000 0.455 118 A N 0.515 123.331 122.820 -0.006 0.000 1.933 118 A HA -0.091 4.229 4.320 0.002 0.000 0.218 118 A C 2.287 179.831 177.584 -0.066 0.000 1.175 118 A CA 0.885 52.906 52.037 -0.026 0.000 0.628 118 A CB -0.594 18.409 19.000 0.005 0.000 0.814 118 A HN 0.234 nan 8.150 nan 0.000 0.444 119 L N -1.491 119.697 121.223 -0.059 0.000 2.558 119 L HA 0.218 4.559 4.340 0.002 0.000 0.225 119 L C 1.519 178.307 176.870 -0.137 0.000 1.128 119 L CA 0.484 55.268 54.840 -0.092 0.000 0.868 119 L CB -0.168 41.859 42.059 -0.053 0.000 1.006 119 L HN 0.570 nan 8.230 nan 0.000 0.454 120 G N 0.980 109.699 108.800 -0.135 0.000 2.171 120 G HA2 -0.243 3.718 3.960 0.002 0.000 0.238 120 G HA3 -0.243 3.718 3.960 0.002 0.000 0.238 120 G C -0.163 174.626 174.900 -0.186 0.000 1.039 120 G CA -0.144 44.864 45.100 -0.153 0.000 0.759 120 G HN 0.210 nan 8.290 nan 0.000 0.501 121 L N -0.456 120.637 121.223 -0.216 0.000 2.333 121 L HA 0.857 5.197 4.340 0.002 0.000 0.269 121 L C 0.984 177.592 176.870 -0.437 0.000 1.010 121 L CA -0.571 54.081 54.840 -0.313 0.000 0.818 121 L CB 2.005 43.867 42.059 -0.328 0.000 1.306 121 L HN 0.235 nan 8.230 nan 0.000 0.430 122 G N 0.165 108.674 108.800 -0.484 0.000 2.932 122 G HA2 0.734 4.695 3.960 0.002 0.000 0.283 122 G HA3 0.734 4.695 3.960 0.002 0.000 0.283 122 G C -1.624 172.835 174.900 -0.736 0.000 1.336 122 G CA -0.395 44.409 45.100 -0.493 0.000 1.056 122 G HN 0.248 nan 8.290 nan 0.000 0.522 123 F N -0.514 119.409 119.950 -0.044 0.000 2.493 123 F HA 0.416 4.944 4.527 0.001 0.000 0.329 123 F C 0.256 176.028 175.800 -0.046 0.000 1.126 123 F CA -0.662 57.320 58.000 -0.030 0.000 0.937 123 F CB 2.384 41.379 39.000 -0.009 0.000 1.146 123 F HN 0.520 nan 8.300 nan 0.000 0.442 124 D N 1.016 121.498 120.400 0.136 0.000 2.430 124 D HA 0.643 5.284 4.640 0.002 0.000 0.285 124 D C -0.272 176.064 176.300 0.061 0.000 1.210 124 D CA -0.265 53.776 54.000 0.068 0.000 1.080 124 D CB 0.699 41.544 40.800 0.075 0.000 1.134 124 D HN 0.647 nan 8.370 nan 0.000 0.562 125 A N 0.455 123.315 122.820 0.067 0.000 2.531 125 A HA 0.230 4.551 4.320 0.002 0.000 0.236 125 A C 0.017 177.661 177.584 0.100 0.000 1.062 125 A CA 0.027 52.087 52.037 0.039 0.000 0.760 125 A CB -0.037 19.070 19.000 0.179 0.000 0.995 125 A HN 0.433 nan 8.150 nan 0.000 0.501 126 M N 2.128 121.757 119.600 0.049 0.000 2.228 126 M HA 0.205 4.686 4.480 0.002 0.000 0.326 126 M C 0.057 176.388 176.300 0.051 0.000 1.122 126 M CA 0.211 55.557 55.300 0.077 0.000 1.161 126 M CB 0.134 32.790 32.600 0.092 0.000 1.437 126 M HN 0.666 nan 8.290 nan 0.000 0.465 127 N N 0.825 119.490 118.700 -0.059 0.000 2.346 127 N HA 0.323 5.064 4.740 0.002 0.000 0.289 127 N C -0.935 174.353 175.510 -0.371 0.000 1.027 127 N CA -0.235 52.653 53.050 -0.270 0.000 0.864 127 N CB 1.913 40.015 38.487 -0.641 0.000 1.370 127 N HN 0.630 nan 8.380 nan 0.000 0.481 128 S N 1.458 117.064 115.700 -0.157 0.000 2.632 128 S HA 0.354 4.825 4.470 0.002 0.000 0.271 128 S C -0.054 174.569 174.600 0.037 0.000 1.260 128 S CA -0.734 57.479 58.200 0.022 0.000 1.010 128 S CB 1.615 64.864 63.200 0.082 0.000 0.965 128 S HN 0.547 nan 8.310 nan 0.000 0.534 129 N N 0.837 119.549 118.700 0.021 0.000 2.617 129 N HA 0.256 4.997 4.740 0.002 0.000 0.263 129 N C -0.588 174.430 175.510 -0.820 0.000 1.074 129 N CA -0.386 52.301 53.050 -0.605 0.000 0.841 129 N CB 1.309 39.278 38.487 -0.865 0.000 1.221 129 N HN 0.856 nan 8.380 nan 0.000 0.529 130 T N 0.042 114.172 114.554 -0.707 0.000 3.380 130 T HA 0.214 4.565 4.350 0.002 0.000 0.289 130 T C 0.454 174.782 174.700 -0.620 0.000 1.012 130 T CA -0.484 61.087 62.100 -0.880 0.000 0.944 130 T CB -1.185 67.054 68.868 -1.048 0.000 1.172 130 T HN 0.263 nan 8.240 nan 0.000 0.502 131 F N 0.542 120.329 119.950 -0.272 0.000 2.661 131 F HA 0.657 5.185 4.527 0.001 0.000 0.306 131 F C 0.169 175.961 175.800 -0.012 0.000 1.094 131 F CA -1.112 56.780 58.000 -0.180 0.000 1.254 131 F CB -0.239 38.621 39.000 -0.233 0.000 1.040 131 F HN 0.303 nan 8.300 nan 0.000 0.562 132 S N -1.220 114.434 115.700 -0.077 0.000 2.550 132 S HA 0.464 4.935 4.470 0.002 0.000 0.270 132 S C -1.697 172.927 174.600 0.040 0.000 1.145 132 S CA -0.957 57.270 58.200 0.045 0.000 0.852 132 S CB 2.068 65.304 63.200 0.061 0.000 1.119 132 S HN 0.029 nan 8.310 nan 0.000 0.465 133 D N 1.333 121.751 120.400 0.029 0.000 2.225 133 D HA 0.674 5.314 4.640 0.002 0.000 0.248 133 D C 0.097 176.374 176.300 -0.038 0.000 1.096 133 D CA 0.015 53.988 54.000 -0.045 0.000 0.863 133 D CB 1.732 42.480 40.800 -0.087 0.000 1.156 133 D HN 0.845 nan 8.370 nan 0.000 0.450 134 A N 2.998 125.779 122.820 -0.065 0.000 2.281 134 A HA 0.674 4.994 4.320 0.002 0.000 0.329 134 A C -2.363 175.197 177.584 -0.040 0.000 1.122 134 A CA -1.377 50.642 52.037 -0.030 0.000 0.850 134 A CB 0.318 19.301 19.000 -0.029 0.000 1.207 134 A HN 0.313 nan 8.150 nan 0.000 0.495 135 P HA 0.304 nan 4.420 nan 0.000 0.267 135 P C 0.921 178.199 177.300 -0.036 0.000 1.200 135 P CA 1.768 64.855 63.100 -0.021 0.000 0.772 135 P CB 0.561 32.261 31.700 0.000 0.000 0.855 136 G N 1.019 109.791 108.800 -0.047 0.000 2.168 136 G HA2 -0.321 3.640 3.960 0.002 0.000 0.263 136 G HA3 -0.321 3.640 3.960 0.002 0.000 0.263 136 G C 0.267 175.116 174.900 -0.085 0.000 0.977 136 G CA -0.070 44.996 45.100 -0.057 0.000 0.659 136 G HN 0.649 nan 8.290 nan 0.000 0.533 137 Q N -0.049 119.685 119.800 -0.111 0.000 2.286 137 Q HA 0.583 4.924 4.340 0.002 0.000 0.267 137 Q C 1.731 177.607 176.000 -0.207 0.000 1.028 137 Q CA 0.433 56.139 55.803 -0.161 0.000 0.901 137 Q CB 0.694 29.300 28.738 -0.220 0.000 1.183 137 Q HN 0.624 nan 8.270 nan 0.000 0.392 138 A N 5.042 127.719 122.820 -0.238 0.000 1.969 138 A HA -0.087 4.234 4.320 0.002 0.000 0.218 138 A C 0.156 177.341 177.584 -0.664 0.000 1.169 138 A CA 1.086 52.877 52.037 -0.410 0.000 0.635 138 A CB 0.047 18.797 19.000 -0.417 0.000 0.810 138 A HN 0.760 nan 8.150 nan 0.000 0.445 139 H N -1.040 117.899 119.070 -0.218 0.000 2.679 139 H HA 0.417 4.974 4.556 0.001 0.000 0.360 139 H C -0.778 174.296 175.328 -0.425 0.000 1.105 139 H CA -0.539 55.350 56.048 -0.265 0.000 1.196 139 H CB 1.603 31.210 29.762 -0.258 0.000 1.636 139 H HN 0.200 nan 8.280 nan 0.000 0.531 140 S N 1.427 117.008 115.700 -0.198 0.000 2.601 140 S HA 0.133 4.604 4.470 0.002 0.000 0.271 140 S C -0.020 174.464 174.600 -0.193 0.000 1.305 140 S CA -0.400 57.650 58.200 -0.249 0.000 1.022 140 S CB 0.296 63.440 63.200 -0.093 0.000 0.940 140 S HN 0.454 nan 8.310 nan 0.000 0.525 141 Y N 2.524 122.821 120.300 -0.005 0.000 2.532 141 Y HA 0.314 4.865 4.550 0.001 0.000 0.283 141 Y C 1.757 177.670 175.900 0.021 0.000 1.181 141 Y CA -0.527 57.590 58.100 0.029 0.000 1.256 141 Y CB -0.490 37.950 38.460 -0.033 0.000 1.112 141 Y HN 0.731 nan 8.280 nan 0.000 0.521 142 K N 0.049 120.483 120.400 0.056 0.000 2.044 142 K HA -0.218 4.103 4.320 0.002 0.000 0.210 142 K C 0.262 176.709 176.600 -0.254 0.000 1.049 142 K CA 1.921 58.096 56.287 -0.188 0.000 0.927 142 K CB -0.179 32.052 32.500 -0.448 0.000 0.713 142 K HN 0.310 nan 8.250 nan 0.000 0.443 143 Y N -0.084 120.327 120.300 0.185 0.000 2.625 143 Y HA 0.345 4.896 4.550 0.002 0.000 0.285 143 Y C 0.556 176.464 175.900 0.013 0.000 1.168 143 Y CA 0.158 58.288 58.100 0.049 0.000 1.250 143 Y CB 0.975 39.387 38.460 -0.079 0.000 1.130 143 Y HN 0.324 nan 8.280 nan 0.000 0.526 144 G N -0.669 108.293 108.800 0.269 0.000 2.381 144 G HA2 0.182 4.143 3.960 0.002 0.000 0.672 144 G HA3 0.182 4.143 3.960 0.002 0.000 0.672 144 G C 0.009 175.111 174.900 0.337 0.000 1.324 144 G CA -0.256 44.973 45.100 0.216 0.000 0.975 144 G HN 0.284 nan 8.290 nan 0.000 0.593 145 S N -1.107 114.669 115.700 0.128 0.000 3.799 145 S HA 0.350 4.821 4.470 0.002 0.000 0.170 145 S C 2.049 176.671 174.600 0.038 0.000 0.840 145 S CA 0.577 58.765 58.200 -0.020 0.000 1.025 145 S CB -0.256 62.585 63.200 -0.598 0.000 1.455 145 S HN 0.894 nan 8.310 nan 0.000 0.804 146 L N 2.811 124.015 121.223 -0.032 0.000 2.353 146 L HA 0.072 4.413 4.340 0.002 0.000 0.220 146 L C 2.071 178.991 176.870 0.083 0.000 1.133 146 L CA 1.410 56.246 54.840 -0.007 0.000 0.798 146 L CB -0.503 41.510 42.059 -0.077 0.000 0.922 146 L HN 0.699 nan 8.230 nan 0.000 0.445 147 S N -3.340 112.451 115.700 0.153 0.000 2.650 147 S HA 0.052 4.523 4.470 0.002 0.000 0.240 147 S C 0.664 175.355 174.600 0.152 0.000 1.007 147 S CA -0.603 57.700 58.200 0.173 0.000 0.984 147 S CB -0.286 63.040 63.200 0.211 0.000 0.910 147 S HN 0.296 nan 8.310 nan 0.000 0.509 148 H N 2.996 122.114 119.070 0.080 0.000 2.972 148 H HA 0.048 4.605 4.556 0.002 0.000 0.343 148 H C 1.666 177.027 175.328 0.055 0.000 1.054 148 H CA 1.676 57.778 56.048 0.090 0.000 1.412 148 H CB 1.451 31.280 29.762 0.112 0.000 1.385 148 H HN 0.461 nan 8.280 nan 0.000 0.600 149 T N 1.223 115.792 114.554 0.025 0.000 2.881 149 T HA -0.195 4.155 4.350 0.002 0.000 0.270 149 T C 0.961 175.766 174.700 0.176 0.000 1.068 149 T CA 0.878 63.023 62.100 0.075 0.000 1.131 149 T CB -0.118 68.734 68.868 -0.027 0.000 0.871 149 T HN 0.466 nan 8.240 nan 0.000 0.479 150 N N 1.146 120.096 118.700 0.416 0.000 2.411 150 N HA 0.514 5.255 4.740 0.002 0.000 0.259 150 N C 1.130 176.639 175.510 -0.001 0.000 1.103 150 N CA 0.379 53.514 53.050 0.141 0.000 0.954 150 N CB 0.994 39.495 38.487 0.023 0.000 1.085 150 N HN 0.240 nan 8.380 nan 0.000 0.485 151 A N 4.160 126.963 122.820 -0.029 0.000 1.892 151 A HA -0.185 4.136 4.320 0.002 0.000 0.218 151 A C 2.119 179.634 177.584 -0.115 0.000 1.188 151 A CA 2.063 54.070 52.037 -0.050 0.000 0.631 151 A CB -1.258 17.719 19.000 -0.038 0.000 0.822 151 A HN 0.788 nan 8.150 nan 0.000 0.447 152 A N -1.267 121.429 122.820 -0.208 0.000 1.972 152 A HA -0.088 4.233 4.320 0.002 0.000 0.219 152 A C 2.275 179.603 177.584 -0.427 0.000 1.169 152 A CA 2.299 54.147 52.037 -0.315 0.000 0.635 152 A CB -1.176 17.558 19.000 -0.442 0.000 0.810 152 A HN 0.461 nan 8.150 nan 0.000 0.446 153 T N -0.411 113.833 114.554 -0.515 0.000 2.821 153 T HA -0.097 4.254 4.350 0.002 0.000 0.267 153 T C 2.033 176.700 174.700 -0.056 0.000 1.046 153 T CA 1.339 63.228 62.100 -0.352 0.000 1.139 153 T CB -0.198 68.325 68.868 -0.574 0.000 0.871 153 T HN 0.524 nan 8.240 nan 0.000 0.454 154 R N 1.091 121.564 120.500 -0.044 0.000 2.075 154 R HA 0.091 4.432 4.340 0.002 0.000 0.232 154 R C 2.845 179.143 176.300 -0.003 0.000 1.126 154 R CA 1.192 57.298 56.100 0.009 0.000 0.963 154 R CB -0.486 29.819 30.300 0.008 0.000 0.858 154 R HN 0.351 nan 8.270 nan 0.000 0.435 155 A N 1.290 124.095 122.820 -0.025 0.000 1.902 155 A HA -0.250 4.071 4.320 0.002 0.000 0.217 155 A C 2.139 179.736 177.584 0.021 0.000 1.181 155 A CA 1.430 53.459 52.037 -0.013 0.000 0.623 155 A CB -0.520 18.466 19.000 -0.024 0.000 0.818 155 A HN 0.382 nan 8.150 nan 0.000 0.443 156 Q N -0.572 119.257 119.800 0.049 0.000 2.084 156 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 156 Q C 2.163 178.256 176.000 0.155 0.000 0.978 156 Q CA 1.547 57.414 55.803 0.106 0.000 0.844 156 Q CB -0.327 28.491 28.738 0.134 0.000 0.898 156 Q HN 0.600 nan 8.270 nan 0.000 0.426 157 A N -0.047 122.869 122.820 0.160 0.000 1.898 157 A HA -0.108 4.213 4.320 0.002 0.000 0.216 157 A C 2.203 179.818 177.584 0.052 0.000 1.181 157 A CA 1.364 53.452 52.037 0.085 0.000 0.620 157 A CB -0.669 18.299 19.000 -0.055 0.000 0.819 157 A HN 0.299 nan 8.150 nan 0.000 0.442 158 V N 0.065 119.989 119.914 0.016 0.000 2.295 158 V HA -0.245 3.876 4.120 0.002 0.000 0.246 158 V C 2.636 178.726 176.094 -0.006 0.000 1.049 158 V CA 2.453 64.744 62.300 -0.016 0.000 1.024 158 V CB -0.675 31.128 31.823 -0.033 0.000 0.648 158 V HN 0.687 nan 8.190 nan 0.000 0.447 159 E N -0.244 119.966 120.200 0.017 0.000 2.118 159 E HA -0.257 4.094 4.350 0.002 0.000 0.195 159 E C 2.206 178.813 176.600 0.011 0.000 0.992 159 E CA 1.635 58.038 56.400 0.006 0.000 0.804 159 E CB -0.482 29.231 29.700 0.021 0.000 0.741 159 E HN 0.753 nan 8.360 nan 0.000 0.458 160 H N 0.114 119.170 119.070 -0.023 0.000 2.353 160 H HA -0.065 4.492 4.556 0.002 0.000 0.300 160 H C 1.658 176.951 175.328 -0.058 0.000 1.090 160 H CA 1.641 57.670 56.048 -0.032 0.000 1.327 160 H CB 0.043 29.794 29.762 -0.017 0.000 1.383 160 H HN 0.200 nan 8.280 nan 0.000 0.508 161 N N 0.665 119.298 118.700 -0.111 0.000 2.166 161 N HA -0.112 4.629 4.740 0.002 0.000 0.186 161 N C 2.335 177.737 175.510 -0.181 0.000 1.019 161 N CA 0.897 53.850 53.050 -0.161 0.000 0.856 161 N CB -0.012 38.439 38.487 -0.060 0.000 0.993 161 N HN 0.380 nan 8.380 nan 0.000 0.426 162 L N 1.213 122.348 121.223 -0.146 0.000 2.083 162 L HA -0.132 4.208 4.340 0.002 0.000 0.209 162 L C 2.465 179.228 176.870 -0.179 0.000 1.083 162 L CA 1.017 55.763 54.840 -0.158 0.000 0.752 162 L CB -0.364 41.622 42.059 -0.122 0.000 0.899 162 L HN 0.234 nan 8.230 nan 0.000 0.433 163 E N -0.234 119.857 120.200 -0.182 0.000 2.106 163 E HA -0.223 4.128 4.350 0.002 0.000 0.192 163 E C 2.321 178.804 176.600 -0.195 0.000 0.984 163 E CA 1.442 57.737 56.400 -0.175 0.000 0.806 163 E CB 0.035 29.637 29.700 -0.164 0.000 0.750 163 E HN 0.538 nan 8.360 nan 0.000 0.458 164 C N 0.368 119.514 119.300 -0.258 0.000 2.425 164 C HA -0.068 4.393 4.460 0.002 0.000 0.277 164 C C 2.509 177.452 174.990 -0.078 0.000 1.280 164 C CA 0.333 59.240 59.018 -0.185 0.000 1.744 164 C CB -0.794 26.816 27.740 -0.216 0.000 1.989 164 C HN 0.494 nan 8.230 nan 0.000 0.491 165 I N 0.633 121.115 120.570 -0.148 0.000 2.315 165 I HA -0.145 4.026 4.170 0.002 0.000 0.248 165 I C 2.577 178.514 176.117 -0.299 0.000 1.117 165 I CA 1.229 62.346 61.300 -0.304 0.000 1.404 165 I CB -0.529 37.155 38.000 -0.526 0.000 1.071 165 I HN 0.327 nan 8.210 nan 0.000 0.419 166 E N 0.950 121.020 120.200 -0.218 0.000 2.077 166 E HA -0.170 4.181 4.350 0.002 0.000 0.193 166 E C 2.300 178.847 176.600 -0.089 0.000 0.989 166 E CA 1.303 57.605 56.400 -0.164 0.000 0.800 166 E CB -0.216 29.403 29.700 -0.134 0.000 0.746 166 E HN 0.522 nan 8.360 nan 0.000 0.452 167 I N 0.668 121.196 120.570 -0.069 0.000 2.179 167 I HA -0.193 3.978 4.170 0.002 0.000 0.242 167 I C 2.495 178.609 176.117 -0.006 0.000 1.088 167 I CA 1.329 62.600 61.300 -0.049 0.000 1.357 167 I CB -0.603 37.360 38.000 -0.062 0.000 1.051 167 I HN 0.122 nan 8.210 nan 0.000 0.409 168 G N 0.896 109.753 108.800 0.095 0.000 2.442 168 G HA2 -0.232 3.729 3.960 0.002 0.000 0.219 168 G HA3 -0.232 3.729 3.960 0.002 0.000 0.219 168 G C 1.723 176.819 174.900 0.326 0.000 1.141 168 G CA 0.550 45.802 45.100 0.254 0.000 0.763 168 G HN 0.328 nan 8.290 nan 0.000 0.554 169 K N 0.568 121.135 120.400 0.277 0.000 2.097 169 K HA 0.024 4.345 4.320 0.002 0.000 0.206 169 K C 2.859 179.523 176.600 0.107 0.000 1.049 169 K CA 1.002 57.414 56.287 0.209 0.000 0.933 169 K CB -0.185 32.301 32.500 -0.024 0.000 0.717 169 K HN 0.288 nan 8.250 nan 0.000 0.442 170 A N 1.691 124.536 122.820 0.042 0.000 2.014 170 A HA -0.064 4.256 4.320 0.002 0.000 0.218 170 A C 1.982 179.575 177.584 0.014 0.000 1.163 170 A CA 0.972 53.018 52.037 0.015 0.000 0.652 170 A CB -0.522 18.469 19.000 -0.014 0.000 0.808 170 A HN 0.465 nan 8.150 nan 0.000 0.449 171 I N -5.851 114.714 120.570 -0.008 0.000 3.956 171 I HA 0.512 4.683 4.170 0.002 0.000 0.333 171 I C 1.123 177.316 176.117 0.127 0.000 1.302 171 I CA 0.664 61.944 61.300 -0.034 0.000 1.122 171 I CB 0.369 38.124 38.000 -0.408 0.000 1.013 171 I HN 0.299 nan 8.210 nan 0.000 0.405 172 G N 1.351 110.225 108.800 0.122 0.000 2.184 172 G HA2 -0.260 3.701 3.960 0.002 0.000 0.206 172 G HA3 -0.260 3.701 3.960 0.002 0.000 0.206 172 G C 0.349 175.296 174.900 0.077 0.000 0.995 172 G CA 0.192 45.368 45.100 0.127 0.000 0.651 172 G HN 0.523 nan 8.290 nan 0.000 0.511 173 S N -0.118 115.622 115.700 0.066 0.000 2.584 173 S HA 0.568 5.039 4.470 0.002 0.000 0.270 173 S C 0.948 175.248 174.600 -0.500 0.000 1.346 173 S CA 0.448 58.571 58.200 -0.128 0.000 1.018 173 S CB 0.705 63.852 63.200 -0.089 0.000 0.899 173 S HN 0.207 nan 8.310 nan 0.000 0.542 174 K N 1.367 121.224 120.400 -0.904 0.000 2.619 174 K HA 0.467 4.788 4.320 0.002 0.000 0.201 174 K C -0.563 175.059 176.600 -1.630 0.000 1.090 174 K CA -0.013 55.410 56.287 -1.441 0.000 1.063 174 K CB 0.725 32.858 32.500 -0.612 0.000 0.810 174 K HN 0.603 nan 8.250 nan 0.000 0.506 175 A N 0.699 122.553 122.820 -1.609 0.000 2.608 175 A HA 0.665 4.986 4.320 0.002 0.000 0.292 175 A C -2.127 175.200 177.584 -0.427 0.000 1.066 175 A CA -0.733 50.782 52.037 -0.871 0.000 0.676 175 A CB 1.285 19.924 19.000 -0.601 0.000 1.277 175 A HN 0.090 nan 8.150 nan 0.000 0.413 176 L N 0.783 121.927 121.223 -0.132 0.000 2.376 176 L HA 0.762 5.103 4.340 0.002 0.000 0.275 176 L C -0.534 176.359 176.870 0.037 0.000 0.987 176 L CA 0.269 55.147 54.840 0.063 0.000 0.828 176 L CB 2.003 44.166 42.059 0.174 0.000 1.249 176 L HN 0.644 nan 8.230 nan 0.000 0.409 177 T N 4.573 119.204 114.554 0.130 0.000 2.767 177 T HA 0.592 4.943 4.350 0.002 0.000 0.288 177 T C -0.613 174.185 174.700 0.164 0.000 0.963 177 T CA -0.286 61.945 62.100 0.218 0.000 1.019 177 T CB 1.202 70.237 68.868 0.278 0.000 0.923 177 T HN 0.373 nan 8.240 nan 0.000 0.468 178 V N 4.506 124.535 119.914 0.191 0.000 2.326 178 V HA 0.450 4.571 4.120 0.002 0.000 0.281 178 V C -0.905 175.344 176.094 0.258 0.000 1.015 178 V CA -1.010 61.398 62.300 0.179 0.000 0.823 178 V CB 0.853 32.755 31.823 0.131 0.000 1.009 178 V HN 0.909 nan 8.190 nan 0.000 0.436 179 W N 8.282 129.653 121.300 0.118 0.000 2.600 179 W HA 0.827 5.488 4.660 0.001 0.000 0.325 179 W C -0.823 175.782 176.519 0.144 0.000 1.034 179 W CA -0.919 56.490 57.345 0.107 0.000 1.226 179 W CB 1.368 30.876 29.460 0.079 0.000 1.379 179 W HN 0.603 nan 8.180 nan 0.000 0.466 180 I N 2.772 122.753 120.570 -0.982 0.000 3.002 180 I HA 0.803 4.973 4.170 0.002 0.000 0.310 180 I C 0.744 176.081 176.117 -1.301 0.000 1.087 180 I CA -1.192 59.569 61.300 -0.898 0.000 1.017 180 I CB 2.135 39.930 38.000 -0.341 0.000 1.226 180 I HN 0.649 nan 8.210 nan 0.000 0.443 181 G N 1.175 109.460 108.800 -0.858 0.000 3.042 181 G HA2 0.049 4.010 3.960 0.002 0.000 0.212 181 G HA3 0.049 4.010 3.960 0.002 0.000 0.212 181 G C -0.007 174.714 174.900 -0.298 0.000 1.166 181 G CA -0.121 44.633 45.100 -0.577 0.000 0.767 181 G HN 0.730 nan 8.290 nan 0.000 0.546 182 D N 0.957 121.213 120.400 -0.240 0.000 2.752 182 D HA 0.395 5.036 4.640 0.002 0.000 0.225 182 D C 0.924 177.167 176.300 -0.095 0.000 1.104 182 D CA 1.814 55.749 54.000 -0.109 0.000 0.832 182 D CB 0.734 41.502 40.800 -0.054 0.000 1.161 182 D HN 0.387 nan 8.370 nan 0.000 0.505 183 G N 0.137 108.917 108.800 -0.032 0.000 2.356 183 G HA2 0.515 4.476 3.960 0.002 0.000 0.281 183 G HA3 0.515 4.476 3.960 0.002 0.000 0.281 183 G C -1.360 173.582 174.900 0.070 0.000 1.246 183 G CA -0.203 44.894 45.100 -0.005 0.000 0.889 183 G HN 0.726 nan 8.290 nan 0.000 0.486 184 S N -1.226 114.545 115.700 0.118 0.000 2.595 184 S HA 0.667 5.138 4.470 0.002 0.000 0.281 184 S C -0.334 174.387 174.600 0.201 0.000 1.117 184 S CA -0.767 57.557 58.200 0.207 0.000 0.873 184 S CB 2.276 65.667 63.200 0.318 0.000 1.108 184 S HN 0.419 nan 8.310 nan 0.000 0.477 185 N N -0.493 118.294 118.700 0.146 0.000 2.197 185 N HA 0.407 5.148 4.740 0.002 0.000 0.201 185 N C -1.440 173.788 175.510 -0.469 0.000 1.148 185 N CA 0.201 53.181 53.050 -0.116 0.000 0.883 185 N CB 0.083 38.404 38.487 -0.277 0.000 1.012 185 N HN 0.590 nan 8.380 nan 0.000 0.507 186 F N 0.112 120.142 119.950 0.132 0.000 2.578 186 F HA 0.456 4.984 4.527 0.002 0.000 0.311 186 F C -2.270 173.350 175.800 -0.300 0.000 1.094 186 F CA -2.451 55.492 58.000 -0.095 0.000 0.923 186 F CB 1.922 40.896 39.000 -0.043 0.000 1.230 186 F HN -0.300 nan 8.300 nan 0.000 0.450 187 P HA 0.219 nan 4.420 nan 0.000 0.265 187 P C 0.701 177.915 177.300 -0.144 0.000 1.193 187 P CA 1.241 64.005 63.100 -0.561 0.000 0.765 187 P CB 0.759 32.158 31.700 -0.502 0.000 0.823 188 G N 2.229 110.969 108.800 -0.100 0.000 2.320 188 G HA2 -0.366 3.595 3.960 0.002 0.000 0.242 188 G HA3 -0.366 3.595 3.960 0.002 0.000 0.242 188 G C 1.296 176.161 174.900 -0.059 0.000 1.033 188 G CA 0.506 45.547 45.100 -0.098 0.000 0.620 188 G HN 0.568 nan 8.290 nan 0.000 0.517 189 Q N 0.640 120.453 119.800 0.022 0.000 2.152 189 Q HA 0.051 4.392 4.340 0.002 0.000 0.206 189 Q C 0.836 176.845 176.000 0.016 0.000 0.985 189 Q CA 1.818 57.652 55.803 0.053 0.000 0.863 189 Q CB -0.102 28.749 28.738 0.188 0.000 0.904 189 Q HN 0.568 nan 8.270 nan 0.000 0.422 190 S N 0.674 116.384 115.700 0.017 0.000 2.536 190 S HA 0.286 4.756 4.470 0.002 0.000 0.298 190 S C -0.897 173.617 174.600 -0.143 0.000 1.083 190 S CA -0.923 57.273 58.200 -0.006 0.000 0.995 190 S CB 1.571 64.836 63.200 0.109 0.000 1.058 190 S HN 0.315 nan 8.310 nan 0.000 0.488 191 N N 1.954 120.600 118.700 -0.089 0.000 2.437 191 N HA 0.144 4.885 4.740 0.002 0.000 0.243 191 N C 0.337 175.855 175.510 0.014 0.000 1.041 191 N CA -0.332 52.644 53.050 -0.123 0.000 0.940 191 N CB 0.053 38.511 38.487 -0.048 0.000 1.133 191 N HN 0.390 nan 8.380 nan 0.000 0.506 192 F N 2.157 122.133 119.950 0.043 0.000 2.087 192 F HA -0.199 4.328 4.527 0.002 0.000 0.299 192 F C 2.426 178.263 175.800 0.062 0.000 1.100 192 F CA 1.280 59.296 58.000 0.026 0.000 1.226 192 F CB -1.217 37.781 39.000 -0.003 0.000 0.983 192 F HN 0.423 nan 8.300 nan 0.000 0.479 193 T N -0.260 114.454 114.554 0.266 0.000 2.737 193 T HA -0.122 4.229 4.350 0.002 0.000 0.265 193 T C 2.136 176.941 174.700 0.175 0.000 1.038 193 T CA 1.216 63.445 62.100 0.215 0.000 1.144 193 T CB -0.196 68.759 68.868 0.145 0.000 0.866 193 T HN 0.166 nan 8.240 nan 0.000 0.434 194 R N 0.839 121.409 120.500 0.116 0.000 2.092 194 R HA 0.065 4.405 4.340 0.002 0.000 0.231 194 R C 2.791 179.155 176.300 0.107 0.000 1.119 194 R CA 1.165 57.313 56.100 0.081 0.000 0.970 194 R CB -0.415 29.910 30.300 0.042 0.000 0.864 194 R HN 0.347 nan 8.270 nan 0.000 0.440 195 A N 0.788 123.692 122.820 0.140 0.000 1.902 195 A HA -0.191 4.129 4.320 0.002 0.000 0.217 195 A C 1.892 179.619 177.584 0.239 0.000 1.181 195 A CA 1.059 53.190 52.037 0.157 0.000 0.623 195 A CB -0.559 18.532 19.000 0.152 0.000 0.818 195 A HN 0.328 nan 8.150 nan 0.000 0.443 196 F N 1.149 121.135 119.950 0.060 0.000 2.186 196 F HA -0.066 4.462 4.527 0.001 0.000 0.299 196 F C 2.087 177.948 175.800 0.102 0.000 1.090 196 F CA 1.644 59.672 58.000 0.047 0.000 1.307 196 F CB -0.566 38.432 39.000 -0.004 0.000 1.019 196 F HN 0.401 nan 8.300 nan 0.000 0.489 197 E N -0.129 120.084 120.200 0.021 0.000 2.077 197 E HA -0.214 4.137 4.350 0.002 0.000 0.193 197 E C 2.329 178.903 176.600 -0.044 0.000 0.989 197 E CA 1.205 57.544 56.400 -0.102 0.000 0.800 197 E CB -0.198 29.478 29.700 -0.040 0.000 0.746 197 E HN 0.416 nan 8.360 nan 0.000 0.452 198 R N -0.022 120.502 120.500 0.040 0.000 2.081 198 R HA -0.178 4.162 4.340 0.002 0.000 0.235 198 R C 2.371 178.707 176.300 0.059 0.000 1.131 198 R CA 1.498 57.626 56.100 0.045 0.000 0.960 198 R CB -0.489 29.857 30.300 0.076 0.000 0.856 198 R HN 0.286 nan 8.270 nan 0.000 0.436 199 Y N 1.732 122.029 120.300 -0.005 0.000 2.145 199 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 199 Y C 1.977 177.840 175.900 -0.061 0.000 1.145 199 Y CA 1.477 59.582 58.100 0.008 0.000 1.148 199 Y CB -0.311 38.220 38.460 0.119 0.000 0.981 199 Y HN -0.064 nan 8.280 nan 0.000 0.507 200 L N -0.779 120.440 121.223 -0.006 0.000 2.083 200 L HA -0.235 4.106 4.340 0.002 0.000 0.209 200 L C 2.841 179.598 176.870 -0.189 0.000 1.083 200 L CA 1.628 56.365 54.840 -0.171 0.000 0.752 200 L CB -0.825 41.040 42.059 -0.323 0.000 0.899 200 L HN 0.263 nan 8.230 nan 0.000 0.433 201 S N -0.402 115.212 115.700 -0.143 0.000 2.368 201 S HA -0.152 4.319 4.470 0.002 0.000 0.224 201 S C 2.135 176.660 174.600 -0.125 0.000 1.029 201 S CA 1.201 59.330 58.200 -0.117 0.000 0.988 201 S CB -0.064 63.088 63.200 -0.080 0.000 0.838 201 S HN 0.434 nan 8.310 nan 0.000 0.462 202 A N 1.803 124.535 122.820 -0.146 0.000 1.902 202 A HA 0.006 4.327 4.320 0.002 0.000 0.217 202 A C 2.262 179.731 177.584 -0.192 0.000 1.181 202 A CA 1.556 53.502 52.037 -0.152 0.000 0.623 202 A CB -0.579 18.329 19.000 -0.153 0.000 0.818 202 A HN 0.541 nan 8.150 nan 0.000 0.443 203 M N -0.424 118.993 119.600 -0.305 0.000 2.229 203 M HA -0.085 4.396 4.480 0.002 0.000 0.264 203 M C 2.455 178.684 176.300 -0.117 0.000 1.063 203 M CA 1.402 56.541 55.300 -0.267 0.000 1.114 203 M CB -1.353 30.995 32.600 -0.419 0.000 1.387 203 M HN 0.506 nan 8.290 nan 0.000 0.420 204 A N -0.057 122.685 122.820 -0.130 0.000 1.933 204 A HA -0.166 4.155 4.320 0.002 0.000 0.218 204 A C 2.102 179.674 177.584 -0.021 0.000 1.175 204 A CA 1.541 53.523 52.037 -0.092 0.000 0.628 204 A CB -0.593 18.331 19.000 -0.126 0.000 0.814 204 A HN 0.533 nan 8.150 nan 0.000 0.444 205 E N -0.416 119.755 120.200 -0.048 0.000 2.072 205 E HA -0.134 4.217 4.350 0.002 0.000 0.191 205 E C 1.887 178.472 176.600 -0.025 0.000 0.985 205 E CA 1.148 57.526 56.400 -0.036 0.000 0.801 205 E CB -0.241 29.427 29.700 -0.053 0.000 0.750 205 E HN 0.701 nan 8.360 nan 0.000 0.452 206 I N 0.300 120.848 120.570 -0.036 0.000 2.226 206 I HA -0.291 3.880 4.170 0.002 0.000 0.245 206 I C 2.352 178.462 176.117 -0.013 0.000 1.100 206 I CA 1.029 62.302 61.300 -0.044 0.000 1.374 206 I CB -0.273 37.693 38.000 -0.057 0.000 1.057 206 I HN 0.164 nan 8.210 nan 0.000 0.413 207 Y N 2.069 122.312 120.300 -0.095 0.000 2.207 207 Y HA -0.277 4.274 4.550 0.002 0.000 0.287 207 Y C 2.390 178.242 175.900 -0.080 0.000 1.156 207 Y CA 1.675 59.729 58.100 -0.077 0.000 1.182 207 Y CB -0.159 38.261 38.460 -0.067 0.000 0.979 207 Y HN 0.016 nan 8.280 nan 0.000 0.521 208 K N -0.922 119.545 120.400 0.112 0.000 2.209 208 K HA -0.084 4.237 4.320 0.002 0.000 0.204 208 K C 1.941 178.490 176.600 -0.085 0.000 1.048 208 K CA 0.995 57.300 56.287 0.029 0.000 0.940 208 K CB -0.424 32.087 32.500 0.019 0.000 0.729 208 K HN 0.419 nan 8.250 nan 0.000 0.451 209 G N 0.550 109.275 108.800 -0.127 0.000 3.088 209 G HA2 0.030 3.991 3.960 0.002 0.000 0.212 209 G HA3 0.030 3.991 3.960 0.002 0.000 0.212 209 G C -0.030 174.693 174.900 -0.296 0.000 1.173 209 G CA -0.272 44.713 45.100 -0.191 0.000 0.779 209 G HN -0.026 nan 8.290 nan 0.000 0.540 210 L N 1.505 122.543 121.223 -0.308 0.000 2.319 210 L HA 0.400 4.741 4.340 0.002 0.000 0.280 210 L C -1.832 174.835 176.870 -0.339 0.000 1.099 210 L CA -2.181 52.434 54.840 -0.375 0.000 0.828 210 L CB 1.322 43.138 42.059 -0.405 0.000 1.150 210 L HN -0.088 nan 8.230 nan 0.000 0.442 211 P HA 0.072 nan 4.420 nan 0.000 0.272 211 P C 0.152 177.397 177.300 -0.093 0.000 1.254 211 P CA -0.267 62.672 63.100 -0.270 0.000 0.795 211 P CB 0.585 32.069 31.700 -0.359 0.000 1.022 212 D N 0.188 120.564 120.400 -0.040 0.000 2.178 212 D HA -0.134 4.507 4.640 0.002 0.000 0.201 212 D C 0.710 177.031 176.300 0.036 0.000 0.980 212 D CA 1.399 55.393 54.000 -0.010 0.000 0.842 212 D CB -0.345 40.453 40.800 -0.004 0.000 0.948 212 D HN 0.528 nan 8.370 nan 0.000 0.472 213 D N -1.362 119.100 120.400 0.102 0.000 2.427 213 D HA -0.014 4.627 4.640 0.002 0.000 0.224 213 D C -0.053 176.331 176.300 0.139 0.000 1.157 213 D CA -0.487 53.574 54.000 0.100 0.000 0.828 213 D CB -0.613 40.235 40.800 0.080 0.000 0.974 213 D HN 0.053 nan 8.370 nan 0.000 0.498 214 W N 1.070 122.288 121.300 -0.136 0.000 2.497 214 W HA 0.522 5.183 4.660 0.001 0.000 0.359 214 W C 0.436 176.814 176.519 -0.235 0.000 1.131 214 W CA -0.698 56.540 57.345 -0.179 0.000 1.280 214 W CB 1.330 30.673 29.460 -0.196 0.000 1.319 214 W HN -0.397 nan 8.180 nan 0.000 0.626 215 K N 1.466 121.769 120.400 -0.161 0.000 2.385 215 K HA 0.618 4.939 4.320 0.002 0.000 0.248 215 K C -1.795 174.517 176.600 -0.479 0.000 0.955 215 K CA -1.305 54.770 56.287 -0.352 0.000 0.816 215 K CB 2.378 34.553 32.500 -0.541 0.000 1.250 215 K HN 0.212 nan 8.250 nan 0.000 0.434 216 L N 2.993 124.000 121.223 -0.360 0.000 2.316 216 L HA 0.487 4.828 4.340 0.002 0.000 0.280 216 L C -1.736 175.072 176.870 -0.104 0.000 1.006 216 L CA -0.288 54.428 54.840 -0.208 0.000 0.836 216 L CB 0.485 42.540 42.059 -0.006 0.000 1.221 216 L HN 0.371 nan 8.230 nan 0.000 0.418 217 F N 2.856 122.848 119.950 0.070 0.000 2.415 217 F HA 0.599 5.127 4.527 0.001 0.000 0.348 217 F C 0.622 176.472 175.800 0.082 0.000 1.119 217 F CA -0.862 57.170 58.000 0.054 0.000 1.069 217 F CB 1.579 40.580 39.000 0.001 0.000 1.124 217 F HN 0.532 nan 8.300 nan 0.000 0.472 218 S N 1.552 117.436 115.700 0.306 0.000 2.475 218 S HA 0.547 5.018 4.470 0.002 0.000 0.298 218 S C -0.682 174.049 174.600 0.217 0.000 1.119 218 S CA -0.900 57.462 58.200 0.270 0.000 1.085 218 S CB 1.969 65.354 63.200 0.308 0.000 1.028 218 S HN 0.692 nan 8.310 nan 0.000 0.489 219 E N 2.732 123.060 120.200 0.212 0.000 2.145 219 E HA 0.218 4.569 4.350 0.002 0.000 0.270 219 E C -0.287 176.448 176.600 0.225 0.000 0.906 219 E CA -0.778 55.701 56.400 0.132 0.000 0.761 219 E CB 0.604 30.357 29.700 0.087 0.000 1.116 219 E HN 0.914 nan 8.360 nan 0.000 0.408 220 H N 3.228 122.384 119.070 0.143 0.000 2.505 220 H HA 0.519 5.076 4.556 0.002 0.000 0.355 220 H C -0.850 174.581 175.328 0.172 0.000 1.179 220 H CA -0.714 55.400 56.048 0.111 0.000 1.343 220 H CB 1.334 31.123 29.762 0.045 0.000 1.501 220 H HN 0.396 nan 8.280 nan 0.000 0.569 221 K N 2.594 123.091 120.400 0.162 0.000 2.571 221 K HA 0.096 4.417 4.320 0.002 0.000 0.252 221 K C 0.664 177.242 176.600 -0.036 0.000 0.956 221 K CA -0.570 55.699 56.287 -0.029 0.000 0.822 221 K CB 2.577 34.997 32.500 -0.133 0.000 1.286 221 K HN 0.703 nan 8.250 nan 0.000 0.439 222 M N 3.342 122.918 119.600 -0.039 0.000 2.117 222 M HA -0.117 4.364 4.480 0.002 0.000 0.262 222 M C -0.387 175.994 176.300 0.135 0.000 1.065 222 M CA 1.737 57.080 55.300 0.070 0.000 1.114 222 M CB 0.122 32.844 32.600 0.202 0.000 1.361 222 M HN 0.618 nan 8.290 nan 0.000 0.408 223 Y N -2.533 117.727 120.300 -0.067 0.000 2.750 223 Y HA 0.501 5.052 4.550 0.002 0.000 0.335 223 Y C -1.120 174.721 175.900 -0.099 0.000 1.252 223 Y CA -1.708 56.348 58.100 -0.074 0.000 1.064 223 Y CB 0.288 38.766 38.460 0.030 0.000 1.321 223 Y HN 0.308 nan 8.280 nan 0.000 0.451 224 E N 1.651 121.734 120.200 -0.193 0.000 7.504 224 E HA -0.113 4.238 4.350 0.002 0.000 0.337 224 E C -2.381 174.109 176.600 -0.183 0.000 0.701 224 E CA 0.473 56.685 56.400 -0.313 0.000 1.302 224 E CB 0.173 29.785 29.700 -0.147 0.000 0.927 224 E HN 0.663 nan 8.360 nan 0.000 0.263 225 P HA -0.016 nan 4.420 nan 0.000 0.233 225 P C 0.231 177.026 177.300 -0.842 0.000 1.167 225 P CA 1.125 63.962 63.100 -0.439 0.000 0.770 225 P CB 0.211 31.814 31.700 -0.162 0.000 0.837 226 A N -0.170 122.315 122.820 -0.559 0.000 2.320 226 A HA 0.399 4.720 4.320 0.002 0.000 0.287 226 A C -0.039 177.276 177.584 -0.450 0.000 1.181 226 A CA -0.384 51.399 52.037 -0.423 0.000 0.831 226 A CB -0.371 18.524 19.000 -0.175 0.000 1.102 226 A HN -0.037 nan 8.150 nan 0.000 0.513 227 F N 1.252 121.240 119.950 0.063 0.000 2.664 227 F HA 0.192 4.720 4.527 0.002 0.000 0.303 227 F C 0.955 176.788 175.800 0.055 0.000 1.092 227 F CA 0.132 58.164 58.000 0.054 0.000 1.305 227 F CB -0.123 38.881 39.000 0.006 0.000 1.054 227 F HN 0.810 nan 8.300 nan 0.000 0.565 228 Y N -0.095 120.246 120.300 0.067 0.000 2.769 228 Y HA 0.352 4.903 4.550 0.002 0.000 0.266 228 Y C 0.559 176.494 175.900 0.057 0.000 1.091 228 Y CA 0.286 58.417 58.100 0.052 0.000 1.272 228 Y CB 0.215 38.701 38.460 0.043 0.000 1.469 228 Y HN -0.144 nan 8.280 nan 0.000 0.475 229 S N -0.126 115.422 115.700 -0.253 0.000 2.564 229 S HA 0.749 5.220 4.470 0.002 0.000 0.274 229 S C -1.047 173.465 174.600 -0.146 0.000 1.124 229 S CA -0.411 57.590 58.200 -0.331 0.000 0.869 229 S CB 2.173 65.215 63.200 -0.264 0.000 1.105 229 S HN 0.111 nan 8.310 nan 0.000 0.472 230 T N 2.264 116.702 114.554 -0.194 0.000 2.886 230 T HA 0.421 4.772 4.350 0.002 0.000 0.292 230 T C 1.213 175.782 174.700 -0.218 0.000 1.012 230 T CA -0.617 61.387 62.100 -0.160 0.000 0.982 230 T CB 1.631 70.419 68.868 -0.133 0.000 1.018 230 T HN 0.520 nan 8.240 nan 0.000 0.451 231 V N 2.842 122.636 119.914 -0.201 0.000 2.233 231 V HA -0.083 4.038 4.120 0.002 0.000 0.247 231 V C 1.274 177.107 176.094 -0.434 0.000 1.050 231 V CA 1.485 63.620 62.300 -0.275 0.000 1.010 231 V CB -0.227 31.470 31.823 -0.210 0.000 0.637 231 V HN 0.720 nan 8.190 nan 0.000 0.444 232 V N 3.156 122.841 119.914 -0.381 0.000 2.174 232 V HA 0.123 4.244 4.120 0.002 0.000 0.259 232 V C 1.290 177.289 176.094 -0.157 0.000 1.261 232 V CA 0.012 62.118 62.300 -0.323 0.000 1.137 232 V CB 0.498 32.175 31.823 -0.243 0.000 1.290 232 V HN 0.635 nan 8.190 nan 0.000 0.486 233 Q N 2.208 121.881 119.800 -0.210 0.000 2.212 233 Q HA -0.009 4.332 4.340 0.002 0.000 0.199 233 Q C 0.178 176.158 176.000 -0.033 0.000 0.950 233 Q CA 1.490 57.217 55.803 -0.126 0.000 0.863 233 Q CB 0.469 29.084 28.738 -0.205 0.000 0.944 233 Q HN 0.776 nan 8.270 nan 0.000 0.465 234 D N -1.969 118.366 120.400 -0.107 0.000 2.752 234 D HA 0.040 4.681 4.640 0.002 0.000 0.313 234 D C 0.891 176.930 176.300 -0.435 0.000 1.225 234 D CA -0.512 53.404 54.000 -0.142 0.000 0.976 234 D CB -0.877 39.867 40.800 -0.094 0.000 1.443 234 D HN 0.144 nan 8.370 nan 0.000 0.515 235 W N 0.575 121.415 121.300 -0.767 0.000 2.392 235 W HA 0.091 4.752 4.660 0.002 0.000 0.279 235 W C 1.039 177.416 176.519 -0.237 0.000 1.225 235 W CA 1.142 58.101 57.345 -0.642 0.000 1.233 235 W CB -1.282 27.929 29.460 -0.415 0.000 1.122 235 W HN 0.445 nan 8.180 nan 0.000 0.561 236 G N 1.512 109.703 108.800 -1.014 0.000 2.404 236 G HA2 -0.253 3.708 3.960 0.002 0.000 0.215 236 G HA3 -0.253 3.708 3.960 0.002 0.000 0.215 236 G C 1.507 176.150 174.900 -0.429 0.000 1.174 236 G CA 2.037 46.570 45.100 -0.945 0.000 0.780 236 G HN 0.291 nan 8.290 nan 0.000 0.537 237 T N 0.935 115.259 114.554 -0.384 0.000 2.821 237 T HA -0.122 4.229 4.350 0.002 0.000 0.267 237 T C 2.344 176.959 174.700 -0.143 0.000 1.046 237 T CA 1.219 63.114 62.100 -0.342 0.000 1.139 237 T CB -0.256 68.291 68.868 -0.535 0.000 0.871 237 T HN 0.218 nan 8.240 nan 0.000 0.454 238 N N 0.488 119.127 118.700 -0.102 0.000 2.120 238 N HA -0.106 4.635 4.740 0.002 0.000 0.188 238 N C 1.563 177.135 175.510 0.103 0.000 1.024 238 N CA 1.121 54.208 53.050 0.062 0.000 0.852 238 N CB -0.435 38.138 38.487 0.143 0.000 1.003 238 N HN 0.490 nan 8.380 nan 0.000 0.424 239 Y N 1.122 121.409 120.300 -0.020 0.000 2.181 239 Y HA -0.041 4.510 4.550 0.001 0.000 0.288 239 Y C 2.118 178.026 175.900 0.013 0.000 1.146 239 Y CA 1.331 59.436 58.100 0.008 0.000 1.164 239 Y CB -0.400 38.004 38.460 -0.093 0.000 0.982 239 Y HN 0.039 nan 8.280 nan 0.000 0.515 240 L N -0.451 120.741 121.223 -0.052 0.000 2.131 240 L HA -0.240 4.101 4.340 0.002 0.000 0.210 240 L C 2.354 179.216 176.870 -0.013 0.000 1.092 240 L CA 1.315 56.135 54.840 -0.034 0.000 0.759 240 L CB -0.525 41.623 42.059 0.148 0.000 0.903 240 L HN 0.295 nan 8.230 nan 0.000 0.435 241 I N -0.235 120.397 120.570 0.103 0.000 2.133 241 I HA -0.267 3.904 4.170 0.002 0.000 0.238 241 I C 2.820 178.945 176.117 0.013 0.000 1.074 241 I CA 1.248 62.636 61.300 0.146 0.000 1.342 241 I CB -0.474 37.707 38.000 0.300 0.000 1.053 241 I HN 0.177 nan 8.210 nan 0.000 0.404 242 A N -0.010 122.800 122.820 -0.017 0.000 1.902 242 A HA -0.293 4.027 4.320 0.002 0.000 0.217 242 A C 2.224 179.728 177.584 -0.134 0.000 1.181 242 A CA 1.959 53.979 52.037 -0.027 0.000 0.623 242 A CB -0.645 18.368 19.000 0.022 0.000 0.818 242 A HN 0.419 nan 8.150 nan 0.000 0.443 243 Q N -0.434 119.173 119.800 -0.323 0.000 2.119 243 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 243 Q C 2.011 177.902 176.000 -0.183 0.000 0.972 243 Q CA 2.409 58.026 55.803 -0.309 0.000 0.847 243 Q CB -0.787 27.628 28.738 -0.539 0.000 0.903 243 Q HN 0.588 nan 8.270 nan 0.000 0.433 244 T N 0.495 114.946 114.554 -0.172 0.000 2.812 244 T HA -0.016 4.335 4.350 0.002 0.000 0.264 244 T C 1.685 176.260 174.700 -0.208 0.000 1.042 244 T CA 1.125 63.130 62.100 -0.157 0.000 1.140 244 T CB -0.151 68.629 68.868 -0.146 0.000 0.870 244 T HN 0.201 nan 8.240 nan 0.000 0.445 245 L N 0.145 121.232 121.223 -0.227 0.000 2.027 245 L HA 0.221 4.562 4.340 0.002 0.000 0.206 245 L C 1.533 177.993 176.870 -0.683 0.000 1.074 245 L CA 0.915 55.499 54.840 -0.427 0.000 0.745 245 L CB -0.647 41.253 42.059 -0.265 0.000 0.898 245 L HN 0.521 nan 8.230 nan 0.000 0.433 246 G N -2.515 106.095 108.800 -0.317 0.000 2.369 246 G HA2 -0.022 3.939 3.960 0.002 0.000 0.295 246 G HA3 -0.022 3.939 3.960 0.002 0.000 0.295 246 G C -2.591 172.387 174.900 0.130 0.000 1.298 246 G CA -0.520 44.492 45.100 -0.147 0.000 0.940 246 G HN -0.236 nan 8.290 nan 0.000 0.536 247 P HA -0.061 nan 4.420 nan 0.000 0.217 247 P C 1.526 178.947 177.300 0.201 0.000 1.151 247 P CA 1.654 64.860 63.100 0.177 0.000 0.849 247 P CB 0.048 31.837 31.700 0.148 0.000 0.787 248 K N -1.227 119.337 120.400 0.274 0.000 2.459 248 K HA 0.199 4.520 4.320 0.002 0.000 0.193 248 K C 0.765 177.460 176.600 0.159 0.000 1.030 248 K CA 0.036 56.394 56.287 0.118 0.000 1.026 248 K CB 0.070 32.466 32.500 -0.172 0.000 0.809 248 K HN 0.072 nan 8.250 nan 0.000 0.504 249 A N 1.763 124.771 122.820 0.313 0.000 2.260 249 A HA 0.320 4.641 4.320 0.002 0.000 0.308 249 A C -0.512 177.203 177.584 0.218 0.000 1.254 249 A CA -0.450 51.737 52.037 0.252 0.000 0.874 249 A CB 0.535 19.691 19.000 0.260 0.000 1.153 249 A HN 0.100 nan 8.150 nan 0.000 0.527 250 Q N 0.408 120.380 119.800 0.286 0.000 2.605 250 Q HA 0.514 4.855 4.340 0.002 0.000 0.296 250 Q C -1.310 174.869 176.000 0.297 0.000 1.056 250 Q CA -0.835 55.149 55.803 0.302 0.000 0.778 250 Q CB 2.191 31.143 28.738 0.356 0.000 1.497 250 Q HN 0.770 nan 8.270 nan 0.000 0.443 251 C N 1.133 120.545 119.300 0.188 0.000 2.358 251 C HA 0.620 5.081 4.460 0.002 0.000 0.342 251 C C -0.235 174.715 174.990 -0.066 0.000 1.234 251 C CA -0.691 58.409 59.018 0.136 0.000 1.969 251 C CB -0.046 27.814 27.740 0.201 0.000 2.346 251 C HN 0.612 nan 8.230 nan 0.000 0.525 252 L N 2.735 123.894 121.223 -0.107 0.000 2.296 252 L HA 0.606 4.947 4.340 0.002 0.000 0.286 252 L C -0.827 175.837 176.870 -0.344 0.000 1.023 252 L CA -0.257 54.365 54.840 -0.363 0.000 0.812 252 L CB 1.333 43.145 42.059 -0.411 0.000 1.223 252 L HN 0.515 nan 8.230 nan 0.000 0.421 253 V N 3.661 123.292 119.914 -0.472 0.000 2.328 253 V HA 0.235 4.356 4.120 0.002 0.000 0.278 253 V C -0.265 175.646 176.094 -0.306 0.000 1.021 253 V CA -0.602 61.498 62.300 -0.335 0.000 0.838 253 V CB 1.308 32.937 31.823 -0.322 0.000 0.999 253 V HN 0.599 nan 8.190 nan 0.000 0.447 254 D N 4.621 124.781 120.400 -0.400 0.000 2.359 254 D HA 0.284 4.925 4.640 0.002 0.000 0.230 254 D C 1.208 177.404 176.300 -0.174 0.000 1.118 254 D CA -0.349 53.400 54.000 -0.417 0.000 0.844 254 D CB 1.611 41.764 40.800 -1.079 0.000 1.059 254 D HN 0.390 nan 8.370 nan 0.000 0.493 255 L N 2.986 124.222 121.223 0.023 0.000 2.064 255 L HA -0.186 4.155 4.340 0.002 0.000 0.216 255 L C 2.163 179.173 176.870 0.234 0.000 1.077 255 L CA 1.739 56.675 54.840 0.160 0.000 0.766 255 L CB -0.512 41.625 42.059 0.129 0.000 0.890 255 L HN 0.466 nan 8.230 nan 0.000 0.435 256 G N -2.274 106.602 108.800 0.126 0.000 2.920 256 G HA2 -0.078 3.883 3.960 0.002 0.000 0.208 256 G HA3 -0.078 3.883 3.960 0.002 0.000 0.208 256 G C 0.864 175.902 174.900 0.229 0.000 1.159 256 G CA -0.191 45.018 45.100 0.182 0.000 0.784 256 G HN 0.555 nan 8.290 nan 0.000 0.535 257 H N -0.049 118.943 119.070 -0.130 0.000 2.537 257 H HA 0.182 4.739 4.556 0.002 0.000 0.295 257 H C -0.008 175.059 175.328 -0.435 0.000 1.054 257 H CA -0.437 55.410 56.048 -0.335 0.000 1.156 257 H CB 0.271 29.756 29.762 -0.462 0.000 1.468 257 H HN 0.368 nan 8.280 nan 0.000 0.551 258 H N -0.153 119.028 119.070 0.187 0.000 2.710 258 H HA 0.446 5.003 4.556 0.001 0.000 0.361 258 H C 0.066 175.499 175.328 0.176 0.000 1.175 258 H CA -0.898 55.264 56.048 0.189 0.000 1.206 258 H CB 1.588 31.450 29.762 0.165 0.000 1.750 258 H HN 0.226 nan 8.280 nan 0.000 0.553 259 A N 2.076 125.065 122.820 0.282 0.000 2.448 259 A HA 0.211 4.532 4.320 0.002 0.000 0.239 259 A C -2.147 175.546 177.584 0.182 0.000 1.080 259 A CA -0.980 51.184 52.037 0.212 0.000 0.779 259 A CB -0.698 18.395 19.000 0.154 0.000 1.026 259 A HN 0.403 nan 8.150 nan 0.000 0.499 260 P HA 0.059 nan 4.420 nan 0.000 0.264 260 P C 0.022 177.374 177.300 0.086 0.000 1.183 260 P CA 0.598 63.766 63.100 0.113 0.000 0.763 260 P CB 0.219 31.977 31.700 0.096 0.000 0.807 261 N N -1.252 117.489 118.700 0.068 0.000 2.900 261 N HA -0.141 4.600 4.740 0.002 0.000 0.240 261 N C -0.395 175.139 175.510 0.040 0.000 0.953 261 N CA 1.200 54.278 53.050 0.046 0.000 0.950 261 N CB -2.339 36.172 38.487 0.040 0.000 1.102 261 N HN 0.390 nan 8.380 nan 0.000 0.593 262 T N 1.735 116.324 114.554 0.059 0.000 2.946 262 T HA -0.059 4.292 4.350 0.002 0.000 0.312 262 T C 0.809 175.493 174.700 -0.026 0.000 1.066 262 T CA 0.006 62.129 62.100 0.039 0.000 1.138 262 T CB 0.512 69.431 68.868 0.086 0.000 1.014 262 T HN 0.161 nan 8.240 nan 0.000 0.544 263 N N 3.034 121.705 118.700 -0.049 0.000 2.482 263 N HA 0.117 4.858 4.740 0.002 0.000 0.242 263 N C 0.981 176.392 175.510 -0.165 0.000 1.100 263 N CA -0.176 52.821 53.050 -0.088 0.000 0.946 263 N CB 0.035 38.477 38.487 -0.074 0.000 1.227 263 N HN 0.556 nan 8.380 nan 0.000 0.508 264 I N 1.968 122.417 120.570 -0.200 0.000 2.353 264 I HA -0.229 3.942 4.170 0.002 0.000 0.248 264 I C 2.236 178.216 176.117 -0.228 0.000 1.119 264 I CA 0.728 61.845 61.300 -0.306 0.000 1.417 264 I CB -0.003 37.804 38.000 -0.321 0.000 1.078 264 I HN 0.536 nan 8.210 nan 0.000 0.421 265 E N 1.512 121.612 120.200 -0.168 0.000 2.160 265 E HA -0.309 4.042 4.350 0.002 0.000 0.195 265 E C 2.105 178.606 176.600 -0.166 0.000 0.991 265 E CA 1.457 57.770 56.400 -0.144 0.000 0.810 265 E CB -0.690 28.918 29.700 -0.153 0.000 0.742 265 E HN 0.577 nan 8.360 nan 0.000 0.466 266 M N 0.845 120.329 119.600 -0.193 0.000 2.132 266 M HA -0.074 4.407 4.480 0.002 0.000 0.263 266 M C 2.311 178.400 176.300 -0.351 0.000 1.065 266 M CA 1.295 56.467 55.300 -0.214 0.000 1.122 266 M CB -0.074 32.420 32.600 -0.177 0.000 1.365 266 M HN 0.015 nan 8.290 nan 0.000 0.411 267 I N -0.268 120.011 120.570 -0.485 0.000 2.208 267 I HA -0.293 3.878 4.170 0.002 0.000 0.245 267 I C 2.213 178.008 176.117 -0.536 0.000 1.097 267 I CA 1.144 61.944 61.300 -0.833 0.000 1.363 267 I CB -0.460 37.068 38.000 -0.787 0.000 1.051 267 I HN 0.173 nan 8.210 nan 0.000 0.413 268 V N 0.977 120.726 119.914 -0.275 0.000 2.295 268 V HA -0.316 3.805 4.120 0.002 0.000 0.246 268 V C 2.707 178.745 176.094 -0.093 0.000 1.049 268 V CA 2.065 64.302 62.300 -0.105 0.000 1.024 268 V CB -1.023 30.864 31.823 0.106 0.000 0.648 268 V HN 0.514 nan 8.190 nan 0.000 0.447 269 A N -0.265 122.479 122.820 -0.127 0.000 1.902 269 A HA -0.191 4.130 4.320 0.002 0.000 0.217 269 A C 2.369 179.901 177.584 -0.088 0.000 1.181 269 A CA 1.454 53.427 52.037 -0.105 0.000 0.623 269 A CB -0.435 18.499 19.000 -0.110 0.000 0.818 269 A HN 0.409 nan 8.150 nan 0.000 0.443 270 R N -0.420 119.983 120.500 -0.162 0.000 2.073 270 R HA -0.031 4.310 4.340 0.002 0.000 0.234 270 R C 2.113 178.473 176.300 0.099 0.000 1.134 270 R CA 1.279 57.340 56.100 -0.066 0.000 0.952 270 R CB -0.981 29.098 30.300 -0.368 0.000 0.850 270 R HN 0.581 nan 8.270 nan 0.000 0.433 271 L N 0.368 121.583 121.223 -0.012 0.000 2.046 271 L HA -0.149 4.192 4.340 0.002 0.000 0.208 271 L C 2.492 179.473 176.870 0.185 0.000 1.077 271 L CA 1.126 56.059 54.840 0.156 0.000 0.747 271 L CB -0.404 41.705 42.059 0.083 0.000 0.896 271 L HN 0.112 nan 8.230 nan 0.000 0.432 272 I N -0.597 120.027 120.570 0.090 0.000 2.179 272 I HA -0.334 3.836 4.170 0.002 0.000 0.242 272 I C 2.722 178.844 176.117 0.008 0.000 1.088 272 I CA 1.316 62.644 61.300 0.046 0.000 1.357 272 I CB -0.307 37.627 38.000 -0.109 0.000 1.051 272 I HN 0.386 nan 8.210 nan 0.000 0.409 273 Q N 0.801 120.598 119.800 -0.005 0.000 2.135 273 Q HA -0.212 4.128 4.340 0.002 0.000 0.204 273 Q C 1.475 177.328 176.000 -0.245 0.000 0.981 273 Q CA 1.864 57.587 55.803 -0.132 0.000 0.856 273 Q CB -0.003 28.658 28.738 -0.128 0.000 0.902 273 Q HN 0.471 nan 8.270 nan 0.000 0.425 274 F N -0.702 119.282 119.950 0.057 0.000 2.645 274 F HA 0.305 4.833 4.527 0.002 0.000 0.300 274 F C 1.200 177.113 175.800 0.187 0.000 1.115 274 F CA 0.328 58.405 58.000 0.128 0.000 1.355 274 F CB 0.709 39.792 39.000 0.139 0.000 1.026 274 F HN 0.184 nan 8.300 nan 0.000 0.536 275 G N 0.895 109.832 108.800 0.229 0.000 2.283 275 G HA2 -0.321 3.640 3.960 0.002 0.000 0.280 275 G HA3 -0.321 3.640 3.960 0.002 0.000 0.280 275 G C 0.908 175.963 174.900 0.259 0.000 1.029 275 G CA 0.201 45.432 45.100 0.218 0.000 0.840 275 G HN 0.247 nan 8.290 nan 0.000 0.505 276 K N -0.883 119.695 120.400 0.298 0.000 2.564 276 K HA 0.277 4.598 4.320 0.002 0.000 0.205 276 K C 0.394 177.114 176.600 0.201 0.000 1.053 276 K CA -0.562 55.889 56.287 0.273 0.000 1.072 276 K CB 0.695 33.405 32.500 0.351 0.000 0.822 276 K HN 0.379 nan 8.250 nan 0.000 0.497 277 L N 1.091 122.411 121.223 0.163 0.000 2.302 277 L HA 0.310 4.651 4.340 0.002 0.000 0.285 277 L C 1.137 177.976 176.870 -0.052 0.000 1.090 277 L CA 0.180 55.038 54.840 0.030 0.000 0.866 277 L CB 0.711 42.822 42.059 0.085 0.000 1.244 277 L HN 0.229 nan 8.230 nan 0.000 0.435 278 G N 2.923 111.633 108.800 -0.151 0.000 2.394 278 G HA2 0.387 4.348 3.960 0.002 0.000 0.215 278 G HA3 0.387 4.348 3.960 0.002 0.000 0.215 278 G C 0.546 174.979 174.900 -0.779 0.000 1.165 278 G CA 0.684 45.586 45.100 -0.330 0.000 0.784 278 G HN 0.919 nan 8.290 nan 0.000 0.535 279 G N -1.989 106.332 108.800 -0.798 0.000 2.428 279 G HA2 0.481 4.442 3.960 0.002 0.000 0.304 279 G HA3 0.481 4.442 3.960 0.002 0.000 0.304 279 G C -1.995 172.481 174.900 -0.707 0.000 1.303 279 G CA -0.963 43.719 45.100 -0.697 0.000 0.825 279 G HN 0.018 nan 8.290 nan 0.000 0.484 280 F N -0.278 119.458 119.950 -0.357 0.000 2.563 280 F HA 0.591 5.119 4.527 0.001 0.000 0.316 280 F C 0.124 175.747 175.800 -0.295 0.000 1.076 280 F CA -0.501 57.224 58.000 -0.457 0.000 0.921 280 F CB 2.638 41.140 39.000 -0.829 0.000 1.209 280 F HN 0.363 nan 8.300 nan 0.000 0.462 281 H N 2.818 121.729 119.070 -0.264 0.000 2.792 281 H HA 0.317 4.873 4.556 0.001 0.000 0.298 281 H C -1.151 174.069 175.328 -0.180 0.000 1.042 281 H CA -0.730 55.225 56.048 -0.156 0.000 1.300 281 H CB 0.920 30.579 29.762 -0.172 0.000 1.431 281 H HN 0.340 nan 8.280 nan 0.000 0.496 282 F N 3.336 123.401 119.950 0.191 0.000 2.399 282 F HA 0.155 4.683 4.527 0.001 0.000 0.342 282 F C 0.579 176.427 175.800 0.079 0.000 1.106 282 F CA -0.147 57.929 58.000 0.126 0.000 1.196 282 F CB 0.901 39.975 39.000 0.123 0.000 1.163 282 F HN 0.705 nan 8.300 nan 0.000 0.547 283 N N -0.444 118.422 118.700 0.276 0.000 3.413 283 N HA 0.330 5.071 4.740 0.002 0.000 0.273 283 N C -2.205 173.399 175.510 0.158 0.000 1.458 283 N CA -0.977 52.176 53.050 0.173 0.000 0.860 283 N CB 0.931 39.481 38.487 0.105 0.000 1.556 283 N HN 0.314 nan 8.380 nan 0.000 0.475 284 D N -1.667 118.807 120.400 0.122 0.000 2.531 284 D HA 0.820 5.461 4.640 0.002 0.000 0.244 284 D C -1.294 175.062 176.300 0.093 0.000 1.090 284 D CA -0.048 54.018 54.000 0.109 0.000 0.989 284 D CB 2.110 42.970 40.800 0.100 0.000 1.433 284 D HN 0.836 nan 8.370 nan 0.000 0.492 285 S N -0.336 115.410 115.700 0.077 0.000 2.595 285 S HA 0.384 4.855 4.470 0.002 0.000 0.270 285 S C -0.097 174.504 174.600 0.001 0.000 1.145 285 S CA -0.769 57.471 58.200 0.067 0.000 0.825 285 S CB 2.356 65.613 63.200 0.096 0.000 1.107 285 S HN 0.484 nan 8.310 nan 0.000 0.461 286 K N -0.804 119.551 120.400 -0.074 0.000 2.493 286 K HA 0.339 4.660 4.320 0.002 0.000 0.201 286 K C 0.339 176.669 176.600 -0.449 0.000 1.355 286 K CA 0.021 56.108 56.287 -0.333 0.000 0.953 286 K CB 0.084 32.228 32.500 -0.593 0.000 1.316 286 K HN 0.658 nan 8.250 nan 0.000 0.522 287 Y N -0.486 119.874 120.300 0.100 0.000 2.447 287 Y HA 0.398 4.949 4.550 0.002 0.000 0.286 287 Y C 1.479 177.473 175.900 0.157 0.000 1.153 287 Y CA 0.417 58.585 58.100 0.114 0.000 1.241 287 Y CB 0.329 38.852 38.460 0.105 0.000 1.284 287 Y HN 0.141 nan 8.280 nan 0.000 0.520 288 G N -1.011 107.981 108.800 0.320 0.000 3.187 288 G HA2 0.154 4.114 3.960 0.002 0.000 0.175 288 G HA3 0.154 4.114 3.960 0.002 0.000 0.175 288 G C -1.297 173.686 174.900 0.137 0.000 1.112 288 G CA -0.295 44.967 45.100 0.270 0.000 0.821 288 G HN -0.048 nan 8.290 nan 0.000 0.636 289 D N 0.755 121.165 120.400 0.017 0.000 2.713 289 D HA 0.219 4.860 4.640 0.002 0.000 0.229 289 D C 0.527 176.855 176.300 0.046 0.000 1.136 289 D CA -0.315 53.686 54.000 0.001 0.000 1.010 289 D CB -0.064 40.630 40.800 -0.177 0.000 1.084 289 D HN 0.147 nan 8.370 nan 0.000 0.495 290 D N 1.001 121.461 120.400 0.101 0.000 2.263 290 D HA -0.135 4.506 4.640 0.002 0.000 0.208 290 D C 0.275 176.620 176.300 0.076 0.000 0.971 290 D CA 0.508 54.576 54.000 0.113 0.000 0.867 290 D CB -0.030 40.863 40.800 0.156 0.000 0.929 290 D HN 0.408 nan 8.370 nan 0.000 0.492 291 D N -0.149 120.288 120.400 0.062 0.000 2.708 291 D HA -0.181 4.460 4.640 0.002 0.000 0.236 291 D C 0.035 176.347 176.300 0.019 0.000 1.146 291 D CA 0.371 54.392 54.000 0.034 0.000 0.662 291 D CB -1.353 39.449 40.800 0.004 0.000 1.059 291 D HN 0.328 nan 8.370 nan 0.000 0.428 292 L N 0.003 121.261 121.223 0.059 0.000 2.468 292 L HA 0.228 4.569 4.340 0.002 0.000 0.254 292 L C 0.967 177.891 176.870 0.090 0.000 1.171 292 L CA -0.701 54.182 54.840 0.072 0.000 0.809 292 L CB 0.412 42.525 42.059 0.090 0.000 1.155 292 L HN -0.194 nan 8.230 nan 0.000 0.473 293 D N 1.311 121.781 120.400 0.116 0.000 2.531 293 D HA 0.190 4.831 4.640 0.002 0.000 0.239 293 D C 0.175 176.539 176.300 0.108 0.000 1.144 293 D CA 0.240 54.318 54.000 0.130 0.000 0.869 293 D CB 0.649 41.518 40.800 0.115 0.000 1.160 293 D HN 0.582 nan 8.370 nan 0.000 0.484 294 A N 2.168 125.058 122.820 0.116 0.000 2.565 294 A HA 0.416 4.736 4.320 0.002 0.000 0.237 294 A C 1.693 179.330 177.584 0.088 0.000 1.053 294 A CA 0.491 52.599 52.037 0.118 0.000 0.755 294 A CB -0.295 18.776 19.000 0.119 0.000 0.980 294 A HN 0.993 nan 8.150 nan 0.000 0.506 295 G N 0.930 109.791 108.800 0.101 0.000 2.189 295 G HA2 -0.094 3.867 3.960 0.002 0.000 0.267 295 G HA3 -0.094 3.867 3.960 0.002 0.000 0.267 295 G C 1.163 176.112 174.900 0.083 0.000 0.975 295 G CA 1.231 46.388 45.100 0.095 0.000 0.644 295 G HN 2.077 nan 8.290 nan 0.000 0.537 296 A N -0.556 122.309 122.820 0.075 0.000 2.119 296 A HA 0.443 4.764 4.320 0.002 0.000 0.217 296 A C 2.181 179.803 177.584 0.062 0.000 1.153 296 A CA 1.852 53.928 52.037 0.065 0.000 0.692 296 A CB -0.146 18.894 19.000 0.067 0.000 0.799 296 A HN 0.519 nan 8.150 nan 0.000 0.458 297 I N -1.607 119.003 120.570 0.066 0.000 3.366 297 I HA 0.148 4.319 4.170 0.002 0.000 0.267 297 I C 0.359 176.510 176.117 0.057 0.000 1.149 297 I CA 0.723 62.053 61.300 0.051 0.000 1.436 297 I CB -0.761 37.260 38.000 0.035 0.000 1.379 297 I HN 0.210 nan 8.210 nan 0.000 0.460 298 E N 2.477 122.722 120.200 0.074 0.000 3.037 298 E HA 0.193 4.544 4.350 0.002 0.000 0.220 298 E C -1.785 174.892 176.600 0.128 0.000 1.142 298 E CA -1.445 55.010 56.400 0.090 0.000 0.888 298 E CB 1.692 31.433 29.700 0.067 0.000 1.329 298 E HN 0.144 nan 8.360 nan 0.000 0.409 299 P HA -0.206 nan 4.420 nan 0.000 0.220 299 P C 1.183 178.660 177.300 0.295 0.000 1.148 299 P CA 0.940 64.184 63.100 0.239 0.000 0.803 299 P CB 0.241 32.101 31.700 0.267 0.000 0.782 300 Y N 1.889 122.178 120.300 -0.018 0.000 2.200 300 Y HA -0.097 4.454 4.550 0.001 0.000 0.290 300 Y C 2.867 178.728 175.900 -0.066 0.000 1.137 300 Y CA 1.180 59.069 58.100 -0.350 0.000 1.163 300 Y CB -0.842 37.331 38.460 -0.479 0.000 0.988 300 Y HN -0.216 nan 8.280 nan 0.000 0.518 301 R N -0.311 120.181 120.500 -0.013 0.000 2.096 301 R HA -0.182 4.158 4.340 0.002 0.000 0.235 301 R C 2.162 178.447 176.300 -0.026 0.000 1.127 301 R CA 1.645 57.702 56.100 -0.072 0.000 0.968 301 R CB -0.619 29.678 30.300 -0.005 0.000 0.861 301 R HN 0.418 nan 8.270 nan 0.000 0.440 302 L N 0.444 121.717 121.223 0.083 0.000 2.046 302 L HA -0.116 4.225 4.340 0.002 0.000 0.208 302 L C 2.001 178.991 176.870 0.199 0.000 1.077 302 L CA 1.689 56.621 54.840 0.153 0.000 0.747 302 L CB -0.760 41.414 42.059 0.193 0.000 0.896 302 L HN 0.265 nan 8.230 nan 0.000 0.432 303 F N -0.356 119.620 119.950 0.043 0.000 2.134 303 F HA -0.198 4.330 4.527 0.001 0.000 0.299 303 F C 1.972 177.734 175.800 -0.063 0.000 1.097 303 F CA 1.718 59.745 58.000 0.045 0.000 1.264 303 F CB -0.329 38.714 39.000 0.071 0.000 1.001 303 F HN 0.050 nan 8.300 nan 0.000 0.479 304 L N -0.576 120.444 121.223 -0.337 0.000 2.201 304 L HA -0.165 4.176 4.340 0.002 0.000 0.212 304 L C 2.319 178.993 176.870 -0.328 0.000 1.105 304 L CA 0.538 55.102 54.840 -0.459 0.000 0.775 304 L CB -0.697 41.116 42.059 -0.410 0.000 0.913 304 L HN 0.082 nan 8.230 nan 0.000 0.440 305 V N -0.749 119.025 119.914 -0.234 0.000 2.323 305 V HA -0.243 3.878 4.120 0.002 0.000 0.244 305 V C 2.185 178.083 176.094 -0.327 0.000 1.041 305 V CA 1.717 63.869 62.300 -0.248 0.000 1.025 305 V CB -0.462 31.196 31.823 -0.274 0.000 0.656 305 V HN 0.221 nan 8.190 nan 0.000 0.451 306 F N 0.913 120.708 119.950 -0.258 0.000 2.293 306 F HA -0.127 4.401 4.527 0.002 0.000 0.300 306 F C 2.270 177.907 175.800 -0.272 0.000 1.086 306 F CA 1.714 59.577 58.000 -0.227 0.000 1.375 306 F CB -0.591 38.267 39.000 -0.236 0.000 1.045 306 F HN 0.248 nan 8.300 nan 0.000 0.516 307 N N 0.271 118.773 118.700 -0.329 0.000 2.166 307 N HA -0.180 4.561 4.740 0.002 0.000 0.186 307 N C 1.707 177.112 175.510 -0.175 0.000 1.019 307 N CA 1.399 54.233 53.050 -0.360 0.000 0.856 307 N CB -0.087 38.069 38.487 -0.552 0.000 0.993 307 N HN 0.075 nan 8.380 nan 0.000 0.426 308 E N 0.170 120.279 120.200 -0.153 0.000 2.107 308 E HA -0.047 4.304 4.350 0.002 0.000 0.191 308 E C 2.068 178.656 176.600 -0.020 0.000 0.982 308 E CA 0.463 56.809 56.400 -0.090 0.000 0.809 308 E CB -0.217 29.434 29.700 -0.081 0.000 0.756 308 E HN 0.481 nan 8.360 nan 0.000 0.459 309 L N 0.236 121.488 121.223 0.048 0.000 2.056 309 L HA -0.123 4.218 4.340 0.002 0.000 0.207 309 L C 2.477 179.496 176.870 0.248 0.000 1.078 309 L CA 0.718 55.709 54.840 0.251 0.000 0.749 309 L CB -0.460 41.756 42.059 0.261 0.000 0.901 309 L HN -0.023 nan 8.230 nan 0.000 0.433 310 V N -0.077 119.933 119.914 0.159 0.000 2.453 310 V HA -0.274 3.847 4.120 0.002 0.000 0.247 310 V C 2.137 178.252 176.094 0.036 0.000 1.048 310 V CA 1.999 64.372 62.300 0.121 0.000 1.049 310 V CB -0.448 31.400 31.823 0.041 0.000 0.672 310 V HN 0.460 nan 8.190 nan 0.000 0.457 311 D N 0.386 120.774 120.400 -0.020 0.000 2.178 311 D HA -0.138 4.503 4.640 0.002 0.000 0.201 311 D C 2.095 178.343 176.300 -0.086 0.000 0.980 311 D CA 1.354 55.323 54.000 -0.053 0.000 0.842 311 D CB -0.065 40.692 40.800 -0.071 0.000 0.948 311 D HN 0.372 nan 8.370 nan 0.000 0.472 312 A N 0.448 123.185 122.820 -0.138 0.000 1.877 312 A HA -0.226 4.095 4.320 0.002 0.000 0.216 312 A C 2.183 179.650 177.584 -0.195 0.000 1.186 312 A CA 1.871 53.724 52.037 -0.306 0.000 0.620 312 A CB -0.851 17.700 19.000 -0.748 0.000 0.822 312 A HN 0.441 nan 8.150 nan 0.000 0.443 313 E N -0.176 120.000 120.200 -0.040 0.000 2.110 313 E HA -0.100 4.251 4.350 0.002 0.000 0.193 313 E C 2.075 178.681 176.600 0.010 0.000 0.988 313 E CA 1.016 57.446 56.400 0.050 0.000 0.804 313 E CB -0.268 29.521 29.700 0.149 0.000 0.745 313 E HN 0.527 nan 8.360 nan 0.000 0.458 314 A N 1.110 123.926 122.820 -0.006 0.000 1.902 314 A HA -0.134 4.187 4.320 0.002 0.000 0.217 314 A C 2.137 179.703 177.584 -0.030 0.000 1.181 314 A CA 1.408 53.436 52.037 -0.014 0.000 0.623 314 A CB -0.390 18.598 19.000 -0.020 0.000 0.818 314 A HN 0.162 nan 8.150 nan 0.000 0.443 315 R N -1.263 119.205 120.500 -0.055 0.000 2.307 315 R HA 0.168 4.509 4.340 0.002 0.000 0.199 315 R C 1.111 177.377 176.300 -0.056 0.000 1.000 315 R CA 0.569 56.632 56.100 -0.063 0.000 1.023 315 R CB -0.206 30.040 30.300 -0.091 0.000 0.908 315 R HN 0.714 nan 8.270 nan 0.000 0.473 316 G N 0.852 109.625 108.800 -0.045 0.000 2.225 316 G HA2 -0.238 3.723 3.960 0.002 0.000 0.264 316 G HA3 -0.238 3.723 3.960 0.002 0.000 0.264 316 G C 0.017 174.895 174.900 -0.038 0.000 1.060 316 G CA -0.025 45.059 45.100 -0.026 0.000 0.833 316 G HN 0.136 nan 8.290 nan 0.000 0.498 317 V N 0.388 120.252 119.914 -0.084 0.000 2.540 317 V HA 0.135 4.256 4.120 0.002 0.000 0.297 317 V C 1.196 177.287 176.094 -0.004 0.000 1.024 317 V CA 0.378 62.620 62.300 -0.096 0.000 1.105 317 V CB 0.756 32.423 31.823 -0.259 0.000 0.938 317 V HN 0.448 nan 8.190 nan 0.000 0.482 318 K N 3.591 124.005 120.400 0.023 0.000 2.298 318 K HA 0.438 4.759 4.320 0.002 0.000 0.280 318 K C 1.078 177.749 176.600 0.117 0.000 1.032 318 K CA 0.456 56.783 56.287 0.066 0.000 0.958 318 K CB 0.673 33.207 32.500 0.057 0.000 0.978 318 K HN 1.076 nan 8.250 nan 0.000 0.472 319 G N 2.851 111.737 108.800 0.143 0.000 2.366 319 G HA2 -0.280 3.681 3.960 0.002 0.000 0.299 319 G HA3 -0.280 3.681 3.960 0.002 0.000 0.299 319 G C -0.577 174.444 174.900 0.201 0.000 1.020 319 G CA -0.133 45.103 45.100 0.226 0.000 1.026 319 G HN 0.528 nan 8.290 nan 0.000 0.512 320 F N 1.813 121.634 119.950 -0.215 0.000 2.303 320 F HA 0.602 5.130 4.527 0.002 0.000 0.368 320 F C 0.307 175.861 175.800 -0.411 0.000 1.105 320 F CA -1.826 56.061 58.000 -0.188 0.000 1.153 320 F CB 0.483 39.418 39.000 -0.107 0.000 1.362 320 F HN 0.247 nan 8.300 nan 0.000 0.511 321 H N 4.769 123.688 119.070 -0.252 0.000 2.380 321 H HA 0.341 4.898 4.556 0.002 0.000 0.231 321 H C -2.412 172.692 175.328 -0.374 0.000 1.415 321 H CA -1.834 54.041 56.048 -0.288 0.000 1.433 321 H CB -0.000 29.701 29.762 -0.101 0.000 1.544 321 H HN 0.392 nan 8.280 nan 0.000 0.503 322 P HA 0.175 nan 4.420 nan 0.000 0.269 322 P C -0.305 176.661 177.300 -0.556 0.000 1.209 322 P CA -0.354 62.435 63.100 -0.518 0.000 0.776 322 P CB 0.908 32.289 31.700 -0.532 0.000 0.876 323 A N 2.590 125.151 122.820 -0.432 0.000 2.276 323 A HA 0.312 4.633 4.320 0.002 0.000 0.300 323 A C -0.572 176.855 177.584 -0.262 0.000 1.235 323 A CA -0.333 51.529 52.037 -0.292 0.000 0.867 323 A CB -0.483 18.447 19.000 -0.118 0.000 1.137 323 A HN 0.639 nan 8.150 nan 0.000 0.527 324 H N 1.628 120.755 119.070 0.095 0.000 2.517 324 H HA 0.615 5.172 4.556 0.001 0.000 0.317 324 H C -0.305 175.168 175.328 0.242 0.000 1.080 324 H CA -0.050 56.157 56.048 0.265 0.000 1.301 324 H CB 1.298 31.266 29.762 0.343 0.000 1.425 324 H HN 0.687 nan 8.280 nan 0.000 0.471 325 M N 2.914 122.767 119.600 0.422 0.000 2.484 325 M HA 0.384 4.865 4.480 0.002 0.000 0.289 325 M C -1.041 175.424 176.300 0.275 0.000 1.206 325 M CA -0.438 55.031 55.300 0.282 0.000 0.892 325 M CB 2.736 35.476 32.600 0.232 0.000 1.712 325 M HN 0.389 nan 8.290 nan 0.000 0.462 326 I N 1.502 122.158 120.570 0.143 0.000 2.365 326 I HA 0.285 4.456 4.170 0.002 0.000 0.291 326 I C -0.612 175.455 176.117 -0.083 0.000 1.004 326 I CA -0.061 61.305 61.300 0.111 0.000 1.311 326 I CB 1.018 39.066 38.000 0.080 0.000 1.401 326 I HN 0.597 nan 8.210 nan 0.000 0.491 327 D N 6.844 127.203 120.400 -0.068 0.000 2.375 327 D HA 0.342 4.983 4.640 0.002 0.000 0.259 327 D C -0.911 175.402 176.300 0.022 0.000 1.235 327 D CA -0.237 53.720 54.000 -0.072 0.000 0.924 327 D CB 0.740 41.380 40.800 -0.266 0.000 1.143 327 D HN 0.477 nan 8.370 nan 0.000 0.529 328 Q N 0.479 120.272 119.800 -0.012 0.000 2.528 328 Q HA 0.622 4.963 4.340 0.002 0.000 0.289 328 Q C -1.177 174.656 176.000 -0.278 0.000 1.091 328 Q CA -1.150 54.585 55.803 -0.114 0.000 0.797 328 Q CB 2.372 31.044 28.738 -0.110 0.000 1.466 328 Q HN 0.224 nan 8.270 nan 0.000 0.436 329 S N -0.093 115.380 115.700 -0.378 0.000 2.561 329 S HA 0.455 4.926 4.470 0.002 0.000 0.303 329 S C -1.769 172.538 174.600 -0.487 0.000 1.110 329 S CA -0.566 57.437 58.200 -0.328 0.000 1.034 329 S CB 0.370 63.523 63.200 -0.078 0.000 1.010 329 S HN 0.591 nan 8.310 nan 0.000 0.482 330 H N 4.026 123.135 119.070 0.065 0.000 2.691 330 H HA 0.418 4.975 4.556 0.002 0.000 0.281 330 H C 0.428 175.802 175.328 0.078 0.000 1.121 330 H CA -0.796 55.288 56.048 0.059 0.000 1.254 330 H CB 0.655 30.438 29.762 0.035 0.000 1.390 330 H HN 0.493 nan 8.280 nan 0.000 0.491 331 N N 1.753 120.539 118.700 0.142 0.000 2.405 331 N HA -0.048 4.693 4.740 0.002 0.000 0.175 331 N C 1.000 176.615 175.510 0.174 0.000 1.051 331 N CA 0.661 53.807 53.050 0.160 0.000 0.899 331 N CB 0.892 39.473 38.487 0.156 0.000 1.000 331 N HN 0.490 nan 8.380 nan 0.000 0.451 332 V N -2.643 117.355 119.914 0.140 0.000 3.111 332 V HA 0.441 4.561 4.120 0.002 0.000 0.343 332 V C 0.052 176.197 176.094 0.085 0.000 1.417 332 V CA -0.248 62.111 62.300 0.099 0.000 1.142 332 V CB -0.201 31.662 31.823 0.066 0.000 1.114 332 V HN 0.145 nan 8.190 nan 0.000 0.520 333 T N -3.787 110.831 114.554 0.105 0.000 2.812 333 T HA 0.471 4.822 4.350 0.002 0.000 0.294 333 T C -1.208 173.534 174.700 0.071 0.000 1.159 333 T CA -0.326 61.821 62.100 0.077 0.000 1.008 333 T CB 2.097 71.004 68.868 0.065 0.000 1.289 333 T HN 0.141 nan 8.240 nan 0.000 0.514 334 D N 1.371 121.797 120.400 0.043 0.000 2.358 334 D HA 0.240 4.881 4.640 0.002 0.000 0.258 334 D C -1.506 174.752 176.300 -0.069 0.000 1.223 334 D CA -1.909 52.113 54.000 0.037 0.000 0.886 334 D CB 1.346 42.196 40.800 0.083 0.000 1.120 334 D HN 0.117 nan 8.370 nan 0.000 0.482 335 P HA -0.162 nan 4.420 nan 0.000 0.216 335 P C 1.644 178.716 177.300 -0.381 0.000 1.154 335 P CA 1.078 64.031 63.100 -0.244 0.000 0.865 335 P CB 0.250 31.933 31.700 -0.029 0.000 0.789 336 I N -0.585 119.828 120.570 -0.263 0.000 2.226 336 I HA -0.230 3.941 4.170 0.002 0.000 0.245 336 I C 2.222 178.054 176.117 -0.476 0.000 1.100 336 I CA 1.554 62.631 61.300 -0.371 0.000 1.374 336 I CB -0.687 37.057 38.000 -0.428 0.000 1.057 336 I HN 0.044 nan 8.210 nan 0.000 0.413 337 E N 0.415 120.336 120.200 -0.464 0.000 2.106 337 E HA -0.154 4.197 4.350 0.002 0.000 0.192 337 E C 2.344 178.799 176.600 -0.242 0.000 0.984 337 E CA 1.300 57.487 56.400 -0.353 0.000 0.806 337 E CB -0.097 29.485 29.700 -0.197 0.000 0.750 337 E HN 0.325 nan 8.360 nan 0.000 0.458 338 S N 0.974 116.515 115.700 -0.265 0.000 2.368 338 S HA -0.071 4.400 4.470 0.002 0.000 0.224 338 S C 2.018 176.481 174.600 -0.227 0.000 1.029 338 S CA 0.693 58.761 58.200 -0.220 0.000 0.988 338 S CB -0.103 62.943 63.200 -0.257 0.000 0.838 338 S HN 0.167 nan 8.310 nan 0.000 0.462 339 L N 0.855 121.864 121.223 -0.357 0.000 2.093 339 L HA -0.078 4.263 4.340 0.002 0.000 0.208 339 L C 2.147 178.932 176.870 -0.141 0.000 1.085 339 L CA 0.972 55.687 54.840 -0.209 0.000 0.755 339 L CB -0.486 41.436 42.059 -0.229 0.000 0.904 339 L HN 0.315 nan 8.230 nan 0.000 0.435 340 I N 0.060 120.522 120.570 -0.180 0.000 2.127 340 I HA -0.323 3.848 4.170 0.002 0.000 0.241 340 I C 2.052 178.115 176.117 -0.089 0.000 1.075 340 I CA 1.409 62.625 61.300 -0.139 0.000 1.334 340 I CB -0.335 37.558 38.000 -0.179 0.000 1.040 340 I HN 0.339 nan 8.210 nan 0.000 0.405 341 N N 0.257 118.905 118.700 -0.085 0.000 2.396 341 N HA -0.089 4.652 4.740 0.002 0.000 0.180 341 N C 1.915 177.405 175.510 -0.033 0.000 1.028 341 N CA 0.900 53.920 53.050 -0.051 0.000 0.893 341 N CB -0.115 38.348 38.487 -0.040 0.000 0.967 341 N HN 0.188 nan 8.380 nan 0.000 0.440 342 S N 0.263 115.948 115.700 -0.026 0.000 2.377 342 S HA 0.056 4.527 4.470 0.002 0.000 0.223 342 S C 2.034 176.623 174.600 -0.018 0.000 1.030 342 S CA 0.822 59.024 58.200 0.004 0.000 0.970 342 S CB -0.175 63.054 63.200 0.049 0.000 0.830 342 S HN 0.465 nan 8.310 nan 0.000 0.473 343 A N 2.264 125.069 122.820 -0.025 0.000 1.933 343 A HA -0.144 4.177 4.320 0.002 0.000 0.218 343 A C 1.834 179.394 177.584 -0.040 0.000 1.175 343 A CA 1.551 53.576 52.037 -0.020 0.000 0.628 343 A CB -0.789 18.204 19.000 -0.011 0.000 0.814 343 A HN 0.610 nan 8.150 nan 0.000 0.444 344 N N -0.621 118.051 118.700 -0.045 0.000 2.106 344 N HA -0.144 4.597 4.740 0.002 0.000 0.188 344 N C 1.624 177.083 175.510 -0.084 0.000 1.029 344 N CA 1.089 54.107 53.050 -0.054 0.000 0.848 344 N CB -0.138 38.323 38.487 -0.044 0.000 1.007 344 N HN 0.350 nan 8.380 nan 0.000 0.423 345 E N 1.141 121.298 120.200 -0.072 0.000 2.118 345 E HA -0.135 4.216 4.350 0.002 0.000 0.195 345 E C 2.022 178.529 176.600 -0.154 0.000 0.992 345 E CA 0.737 57.090 56.400 -0.077 0.000 0.804 345 E CB -0.174 29.510 29.700 -0.027 0.000 0.741 345 E HN 0.477 nan 8.360 nan 0.000 0.458 346 I N 0.318 120.764 120.570 -0.206 0.000 2.252 346 I HA -0.234 3.937 4.170 0.002 0.000 0.245 346 I C 2.575 178.321 176.117 -0.620 0.000 1.102 346 I CA 0.939 61.999 61.300 -0.400 0.000 1.385 346 I CB -0.178 37.594 38.000 -0.380 0.000 1.064 346 I HN -0.028 nan 8.210 nan 0.000 0.414 347 R N 0.177 120.450 120.500 -0.379 0.000 2.115 347 R HA -0.117 4.223 4.340 0.002 0.000 0.230 347 R C 2.431 178.534 176.300 -0.327 0.000 1.111 347 R CA 0.865 56.743 56.100 -0.370 0.000 0.976 347 R CB -0.228 29.996 30.300 -0.127 0.000 0.870 347 R HN 0.309 nan 8.270 nan 0.000 0.445 348 R N 0.522 120.871 120.500 -0.251 0.000 2.070 348 R HA -0.118 4.223 4.340 0.002 0.000 0.233 348 R C 2.103 178.282 176.300 -0.202 0.000 1.137 348 R CA 1.669 57.659 56.100 -0.184 0.000 0.945 348 R CB -0.233 29.995 30.300 -0.121 0.000 0.845 348 R HN 0.186 nan 8.270 nan 0.000 0.430 349 A N -0.076 122.596 122.820 -0.248 0.000 1.933 349 A HA -0.212 4.109 4.320 0.002 0.000 0.218 349 A C 1.995 179.336 177.584 -0.405 0.000 1.175 349 A CA 1.293 53.246 52.037 -0.139 0.000 0.628 349 A CB -0.804 18.169 19.000 -0.046 0.000 0.814 349 A HN 0.635 nan 8.150 nan 0.000 0.444 350 Y N 0.720 120.327 120.300 -1.156 0.000 2.145 350 Y HA -0.059 4.492 4.550 0.001 0.000 0.286 350 Y C 2.595 178.184 175.900 -0.517 0.000 1.145 350 Y CA 1.145 58.517 58.100 -1.215 0.000 1.148 350 Y CB -0.675 36.735 38.460 -1.750 0.000 0.981 350 Y HN 0.293 nan 8.280 nan 0.000 0.507 351 A N 0.376 122.896 122.820 -0.501 0.000 1.877 351 A HA -0.260 4.061 4.320 0.002 0.000 0.216 351 A C 2.112 179.548 177.584 -0.247 0.000 1.186 351 A CA 2.033 53.837 52.037 -0.389 0.000 0.620 351 A CB -0.822 18.050 19.000 -0.214 0.000 0.822 351 A HN 0.682 nan 8.150 nan 0.000 0.443 352 Q N -0.633 119.104 119.800 -0.106 0.000 2.124 352 Q HA -0.082 4.259 4.340 0.002 0.000 0.202 352 Q C 2.366 178.516 176.000 0.250 0.000 0.977 352 Q CA 1.338 57.186 55.803 0.075 0.000 0.850 352 Q CB -0.416 28.407 28.738 0.142 0.000 0.901 352 Q HN 0.686 nan 8.270 nan 0.000 0.429 353 A N 0.927 123.834 122.820 0.145 0.000 1.972 353 A HA -0.141 4.179 4.320 0.002 0.000 0.219 353 A C 2.019 179.548 177.584 -0.090 0.000 1.169 353 A CA 1.031 53.055 52.037 -0.022 0.000 0.635 353 A CB -0.580 18.309 19.000 -0.184 0.000 0.810 353 A HN 0.299 nan 8.150 nan 0.000 0.446 354 L N -0.736 120.349 121.223 -0.231 0.000 2.275 354 L HA -0.082 4.258 4.340 0.002 0.000 0.215 354 L C 2.082 178.886 176.870 -0.108 0.000 1.119 354 L CA 0.561 55.264 54.840 -0.229 0.000 0.790 354 L CB -0.392 41.442 42.059 -0.376 0.000 0.919 354 L HN 0.367 nan 8.230 nan 0.000 0.443 355 L N -0.717 120.470 121.223 -0.060 0.000 2.478 355 L HA 0.012 4.353 4.340 0.002 0.000 0.223 355 L C 0.790 177.673 176.870 0.022 0.000 1.140 355 L CA -0.242 54.584 54.840 -0.025 0.000 0.842 355 L CB -0.124 41.920 42.059 -0.026 0.000 0.953 355 L HN -0.032 nan 8.230 nan 0.000 0.452 356 V N 1.313 121.264 119.914 0.062 0.000 2.557 356 V HA -0.129 3.992 4.120 0.002 0.000 0.301 356 V C 0.510 176.631 176.094 0.044 0.000 1.026 356 V CA 0.153 62.506 62.300 0.088 0.000 1.137 356 V CB 0.478 32.366 31.823 0.108 0.000 0.917 356 V HN 0.153 nan 8.190 nan 0.000 0.484 357 D N 5.695 126.126 120.400 0.051 0.000 2.416 357 D HA 0.070 4.711 4.640 0.002 0.000 0.240 357 D C 1.379 177.695 176.300 0.027 0.000 1.250 357 D CA -0.249 53.768 54.000 0.030 0.000 0.967 357 D CB 0.474 41.296 40.800 0.036 0.000 1.059 357 D HN 0.377 nan 8.370 nan 0.000 0.512 358 R N 2.809 123.314 120.500 0.009 0.000 2.120 358 R HA -0.111 4.230 4.340 0.002 0.000 0.234 358 R C 1.799 178.088 176.300 -0.019 0.000 1.123 358 R CA 1.055 57.155 56.100 0.000 0.000 0.975 358 R CB -0.697 29.598 30.300 -0.009 0.000 0.866 358 R HN 0.457 nan 8.270 nan 0.000 0.446 359 A N 1.589 124.391 122.820 -0.030 0.000 1.858 359 A HA -0.084 4.237 4.320 0.002 0.000 0.216 359 A C 2.464 179.988 177.584 -0.100 0.000 1.190 359 A CA 1.934 53.938 52.037 -0.056 0.000 0.617 359 A CB -0.689 18.280 19.000 -0.051 0.000 0.827 359 A HN 0.342 nan 8.150 nan 0.000 0.443 360 A N -0.681 122.078 122.820 -0.103 0.000 1.902 360 A HA -0.036 4.285 4.320 0.002 0.000 0.217 360 A C 2.146 179.602 177.584 -0.214 0.000 1.181 360 A CA 1.770 53.673 52.037 -0.223 0.000 0.623 360 A CB -0.690 18.262 19.000 -0.079 0.000 0.818 360 A HN 0.692 nan 8.150 nan 0.000 0.443 361 L N 0.061 121.289 121.223 0.008 0.000 2.012 361 L HA -0.150 4.191 4.340 0.002 0.000 0.210 361 L C 2.626 179.516 176.870 0.034 0.000 1.073 361 L CA 2.637 57.539 54.840 0.104 0.000 0.748 361 L CB -0.865 41.246 42.059 0.088 0.000 0.891 361 L HN 0.381 nan 8.230 nan 0.000 0.431 362 S N -0.704 114.981 115.700 -0.026 0.000 2.370 362 S HA -0.164 4.307 4.470 0.002 0.000 0.226 362 S C 2.058 176.623 174.600 -0.059 0.000 1.033 362 S CA 1.434 59.613 58.200 -0.035 0.000 1.011 362 S CB -0.903 62.270 63.200 -0.046 0.000 0.852 362 S HN 0.669 nan 8.310 nan 0.000 0.457 363 G N -0.641 108.070 108.800 -0.148 0.000 2.402 363 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 363 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 363 G C 1.154 175.983 174.900 -0.117 0.000 1.162 363 G CA 0.877 45.863 45.100 -0.190 0.000 0.777 363 G HN 0.590 nan 8.290 nan 0.000 0.539 364 Y N 0.941 121.241 120.300 0.001 0.000 2.293 364 Y HA -0.033 4.518 4.550 0.002 0.000 0.291 364 Y C 3.077 178.978 175.900 0.002 0.000 1.137 364 Y CA 1.019 59.121 58.100 0.003 0.000 1.202 364 Y CB -0.489 37.975 38.460 0.007 0.000 0.990 364 Y HN 0.291 nan 8.280 nan 0.000 0.537 365 Q N -0.370 119.515 119.800 0.142 0.000 2.123 365 Q HA -0.153 4.188 4.340 0.002 0.000 0.199 365 Q C 2.060 178.090 176.000 0.050 0.000 0.966 365 Q CA 1.097 56.948 55.803 0.079 0.000 0.845 365 Q CB -0.046 28.721 28.738 0.048 0.000 0.907 365 Q HN 0.372 nan 8.270 nan 0.000 0.439 366 E N 1.044 121.264 120.200 0.033 0.000 2.051 366 E HA -0.151 4.200 4.350 0.002 0.000 0.192 366 E C 1.143 177.759 176.600 0.028 0.000 0.991 366 E CA 1.028 57.438 56.400 0.017 0.000 0.799 366 E CB -0.055 29.643 29.700 -0.003 0.000 0.748 366 E HN 0.339 nan 8.360 nan 0.000 0.449 367 D N 0.305 120.733 120.400 0.047 0.000 2.336 367 D HA -0.018 4.623 4.640 0.002 0.000 0.229 367 D C -0.311 176.026 176.300 0.061 0.000 1.061 367 D CA 0.030 54.063 54.000 0.055 0.000 0.875 367 D CB -0.464 40.381 40.800 0.075 0.000 0.904 367 D HN 0.175 nan 8.370 nan 0.000 0.525 368 N N 1.340 120.076 118.700 0.059 0.000 2.727 368 N HA -0.189 4.552 4.740 0.002 0.000 0.249 368 N C -0.689 174.849 175.510 0.047 0.000 1.048 368 N CA 0.399 53.477 53.050 0.047 0.000 0.714 368 N CB -0.654 37.850 38.487 0.029 0.000 0.959 368 N HN 0.092 nan 8.380 nan 0.000 0.544 369 D N -0.034 120.412 120.400 0.076 0.000 2.564 369 D HA 0.446 5.087 4.640 0.002 0.000 0.226 369 D C 1.123 177.411 176.300 -0.020 0.000 1.149 369 D CA 0.264 54.284 54.000 0.034 0.000 0.994 369 D CB 0.106 40.959 40.800 0.089 0.000 1.029 369 D HN 0.386 nan 8.370 nan 0.000 0.517 370 A N 3.404 126.215 122.820 -0.014 0.000 1.917 370 A HA -0.200 4.121 4.320 0.002 0.000 0.219 370 A C 2.107 179.658 177.584 -0.055 0.000 1.182 370 A CA 1.110 53.135 52.037 -0.019 0.000 0.633 370 A CB -0.544 18.451 19.000 -0.009 0.000 0.819 370 A HN 0.607 nan 8.150 nan 0.000 0.448 371 L N -1.443 119.732 121.223 -0.080 0.000 2.017 371 L HA -0.171 4.169 4.340 0.002 0.000 0.208 371 L C 2.492 179.256 176.870 -0.177 0.000 1.073 371 L CA 1.726 56.505 54.840 -0.101 0.000 0.745 371 L CB -0.208 41.797 42.059 -0.090 0.000 0.894 371 L HN 0.288 nan 8.230 nan 0.000 0.432 372 M N -0.642 118.762 119.600 -0.326 0.000 2.319 372 M HA -0.074 4.407 4.480 0.002 0.000 0.265 372 M C 2.374 178.355 176.300 -0.532 0.000 1.068 372 M CA 1.443 56.371 55.300 -0.619 0.000 1.118 372 M CB -1.398 30.425 32.600 -1.296 0.000 1.395 372 M HN 0.461 nan 8.290 nan 0.000 0.435 373 A N -0.698 121.958 122.820 -0.273 0.000 1.873 373 A HA -0.146 4.175 4.320 0.002 0.000 0.215 373 A C 2.381 179.979 177.584 0.023 0.000 1.186 373 A CA 2.304 54.339 52.037 -0.003 0.000 0.616 373 A CB -1.116 17.920 19.000 0.061 0.000 0.823 373 A HN 0.416 nan 8.150 nan 0.000 0.442 374 T N -1.014 113.538 114.554 -0.003 0.000 2.867 374 T HA -0.111 4.240 4.350 0.002 0.000 0.268 374 T C 1.895 176.620 174.700 0.041 0.000 1.057 374 T CA 1.771 63.898 62.100 0.045 0.000 1.136 374 T CB -0.211 68.677 68.868 0.034 0.000 0.874 374 T HN 0.589 nan 8.240 nan 0.000 0.466 375 E N 0.382 120.566 120.200 -0.025 0.000 2.204 375 E HA -0.059 4.292 4.350 0.002 0.000 0.194 375 E C 2.101 178.710 176.600 0.015 0.000 0.989 375 E CA 1.409 57.792 56.400 -0.028 0.000 0.824 375 E CB -0.549 29.102 29.700 -0.081 0.000 0.756 375 E HN 0.392 nan 8.360 nan 0.000 0.477 376 T N 0.556 115.135 114.554 0.042 0.000 2.777 376 T HA -0.082 4.268 4.350 0.002 0.000 0.266 376 T C 1.452 176.236 174.700 0.139 0.000 1.040 376 T CA 0.988 63.155 62.100 0.112 0.000 1.141 376 T CB -0.179 68.806 68.868 0.195 0.000 0.868 376 T HN 0.075 nan 8.240 nan 0.000 0.444 377 L N 0.989 122.317 121.223 0.174 0.000 2.056 377 L HA 0.039 4.380 4.340 0.002 0.000 0.207 377 L C 2.387 179.392 176.870 0.225 0.000 1.078 377 L CA 1.607 56.625 54.840 0.296 0.000 0.749 377 L CB -0.530 41.741 42.059 0.354 0.000 0.901 377 L HN -0.001 nan 8.230 nan 0.000 0.433 378 K N -0.338 120.143 120.400 0.134 0.000 2.097 378 K HA -0.098 4.223 4.320 0.002 0.000 0.206 378 K C 2.184 178.785 176.600 0.001 0.000 1.049 378 K CA 1.063 57.379 56.287 0.047 0.000 0.933 378 K CB -0.290 32.205 32.500 -0.009 0.000 0.717 378 K HN 0.305 nan 8.250 nan 0.000 0.442 379 R N 0.188 120.696 120.500 0.013 0.000 2.127 379 R HA -0.097 4.244 4.340 0.002 0.000 0.238 379 R C 2.222 178.505 176.300 -0.029 0.000 1.134 379 R CA 1.309 57.402 56.100 -0.013 0.000 0.975 379 R CB -0.225 30.080 30.300 0.009 0.000 0.865 379 R HN 0.172 nan 8.270 nan 0.000 0.447 380 A N -0.016 122.808 122.820 0.007 0.000 1.878 380 A HA -0.150 4.171 4.320 0.002 0.000 0.213 380 A C 1.908 179.410 177.584 -0.137 0.000 1.192 380 A CA 0.704 52.742 52.037 0.001 0.000 0.619 380 A CB -0.650 18.448 19.000 0.164 0.000 0.837 380 A HN 0.395 nan 8.150 nan 0.000 0.446 381 Y N 0.999 121.010 120.300 -0.482 0.000 2.224 381 Y HA -0.163 4.388 4.550 0.002 0.000 0.289 381 Y C 2.294 177.979 175.900 -0.359 0.000 1.146 381 Y CA 1.916 59.585 58.100 -0.719 0.000 1.182 381 Y CB -0.221 37.664 38.460 -0.957 0.000 0.983 381 Y HN 0.234 nan 8.280 nan 0.000 0.524 382 R N -0.260 120.019 120.500 -0.368 0.000 2.280 382 R HA -0.003 4.338 4.340 0.002 0.000 0.207 382 R C 0.358 176.475 176.300 -0.306 0.000 1.043 382 R CA 0.859 56.736 56.100 -0.371 0.000 1.006 382 R CB -0.508 29.675 30.300 -0.195 0.000 0.885 382 R HN 0.161 nan 8.270 nan 0.000 0.467 383 T N 1.611 116.011 114.554 -0.256 0.000 2.834 383 T HA -0.029 4.322 4.350 0.002 0.000 0.298 383 T C -0.161 174.412 174.700 -0.212 0.000 0.966 383 T CA -0.127 61.857 62.100 -0.194 0.000 1.141 383 T CB 0.941 69.721 68.868 -0.147 0.000 0.905 383 T HN 0.002 nan 8.240 nan 0.000 0.535 384 D N 3.353 123.648 120.400 -0.175 0.000 2.374 384 D HA 0.095 4.735 4.640 0.002 0.000 0.240 384 D C 1.096 177.318 176.300 -0.130 0.000 1.229 384 D CA -0.730 53.176 54.000 -0.157 0.000 0.895 384 D CB 0.373 41.097 40.800 -0.127 0.000 1.046 384 D HN 0.338 nan 8.370 nan 0.000 0.498 385 V N 1.652 121.488 119.914 -0.131 0.000 3.577 385 V HA 0.130 4.251 4.120 0.002 0.000 0.294 385 V C 1.674 177.726 176.094 -0.070 0.000 1.317 385 V CA 0.067 62.304 62.300 -0.106 0.000 1.169 385 V CB -0.061 31.693 31.823 -0.115 0.000 1.011 385 V HN 0.299 nan 8.190 nan 0.000 0.426 386 E N 2.568 122.729 120.200 -0.065 0.000 2.130 386 E HA -0.114 4.236 4.350 0.002 0.000 0.196 386 E C -0.205 176.397 176.600 0.004 0.000 0.998 386 E CA 2.242 58.620 56.400 -0.036 0.000 0.806 386 E CB -1.389 28.287 29.700 -0.040 0.000 0.738 386 E HN 0.514 nan 8.360 nan 0.000 0.459 387 P HA -0.083 nan 4.420 nan 0.000 0.217 387 P C 1.214 178.646 177.300 0.220 0.000 1.150 387 P CA 1.194 64.363 63.100 0.115 0.000 0.832 387 P CB -0.007 31.751 31.700 0.098 0.000 0.787 388 I N -1.707 118.942 120.570 0.132 0.000 2.202 388 I HA -0.216 3.955 4.170 0.002 0.000 0.242 388 I C 1.925 178.104 176.117 0.105 0.000 1.091 388 I CA 1.156 62.559 61.300 0.172 0.000 1.368 388 I CB -0.609 37.412 38.000 0.035 0.000 1.058 388 I HN -0.102 nan 8.210 nan 0.000 0.410 389 L N 0.780 122.027 121.223 0.040 0.000 2.046 389 L HA -0.171 4.170 4.340 0.002 0.000 0.208 389 L C 2.686 179.570 176.870 0.023 0.000 1.077 389 L CA 2.155 57.005 54.840 0.017 0.000 0.747 389 L CB -1.247 40.803 42.059 -0.014 0.000 0.896 389 L HN 0.199 nan 8.230 nan 0.000 0.432 390 A N -0.829 122.008 122.820 0.028 0.000 1.902 390 A HA -0.226 4.095 4.320 0.002 0.000 0.217 390 A C 2.308 179.891 177.584 -0.003 0.000 1.181 390 A CA 1.718 53.764 52.037 0.014 0.000 0.623 390 A CB -0.484 18.526 19.000 0.017 0.000 0.818 390 A HN 0.417 nan 8.150 nan 0.000 0.443 391 E N 0.402 120.600 120.200 -0.003 0.000 2.152 391 E HA 0.027 4.378 4.350 0.002 0.000 0.192 391 E C 1.902 178.471 176.600 -0.051 0.000 0.983 391 E CA 1.433 57.774 56.400 -0.098 0.000 0.818 391 E CB -0.490 29.038 29.700 -0.286 0.000 0.758 391 E HN 0.425 nan 8.360 nan 0.000 0.467 392 A N 0.976 123.800 122.820 0.007 0.000 1.902 392 A HA -0.176 4.145 4.320 0.002 0.000 0.217 392 A C 2.247 179.843 177.584 0.021 0.000 1.181 392 A CA 1.643 53.693 52.037 0.023 0.000 0.623 392 A CB -0.460 18.566 19.000 0.043 0.000 0.818 392 A HN 0.226 nan 8.150 nan 0.000 0.443 393 R N -1.096 119.414 120.500 0.016 0.000 2.066 393 R HA -0.086 4.255 4.340 0.002 0.000 0.232 393 R C 2.547 178.850 176.300 0.005 0.000 1.131 393 R CA 1.313 57.424 56.100 0.018 0.000 0.955 393 R CB -0.369 29.938 30.300 0.012 0.000 0.851 393 R HN 0.556 nan 8.270 nan 0.000 0.432 394 R N 1.361 121.852 120.500 -0.015 0.000 2.096 394 R HA -0.163 4.178 4.340 0.002 0.000 0.240 394 R C 2.146 178.433 176.300 -0.022 0.000 1.139 394 R CA 1.743 57.827 56.100 -0.027 0.000 0.952 394 R CB -0.083 30.184 30.300 -0.055 0.000 0.854 394 R HN 0.169 nan 8.270 nan 0.000 0.436 395 R N -0.604 119.880 120.500 -0.026 0.000 2.152 395 R HA -0.064 4.276 4.340 0.002 0.000 0.232 395 R C 1.727 178.033 176.300 0.010 0.000 1.117 395 R CA 1.730 57.821 56.100 -0.015 0.000 0.981 395 R CB -0.099 30.191 30.300 -0.016 0.000 0.870 395 R HN 0.408 nan 8.270 nan 0.000 0.451 396 T N -3.530 111.038 114.554 0.024 0.000 3.145 396 T HA 0.301 4.652 4.350 0.002 0.000 0.255 396 T C 1.096 175.822 174.700 0.044 0.000 1.039 396 T CA 0.211 62.336 62.100 0.043 0.000 0.928 396 T CB 1.085 69.993 68.868 0.068 0.000 1.029 396 T HN 0.350 nan 8.240 nan 0.000 0.554 397 G N 0.062 108.881 108.800 0.032 0.000 2.141 397 G HA2 -0.024 3.937 3.960 0.002 0.000 0.242 397 G HA3 -0.024 3.937 3.960 0.002 0.000 0.242 397 G C 0.394 175.318 174.900 0.040 0.000 0.982 397 G CA -0.294 44.830 45.100 0.040 0.000 0.662 397 G HN 1.002 nan 8.290 nan 0.000 0.527 398 G N -0.663 108.154 108.800 0.028 0.000 2.568 398 G HA2 0.866 4.826 3.960 0.002 0.000 0.293 398 G HA3 0.866 4.826 3.960 0.002 0.000 0.293 398 G C 0.143 175.050 174.900 0.010 0.000 1.347 398 G CA 0.145 45.259 45.100 0.024 0.000 1.039 398 G HN 1.514 nan 8.290 nan 0.000 0.523 399 A N -1.237 121.588 122.820 0.009 0.000 2.312 399 A HA 0.567 4.888 4.320 0.002 0.000 0.326 399 A C 1.144 178.728 177.584 0.000 0.000 1.172 399 A CA -0.499 51.540 52.037 0.004 0.000 0.821 399 A CB 1.626 20.633 19.000 0.011 0.000 1.166 399 A HN 0.679 nan 8.150 nan 0.000 0.493 400 V N 1.195 121.106 119.914 -0.005 0.000 2.332 400 V HA -0.105 4.016 4.120 0.002 0.000 0.248 400 V C 0.792 176.885 176.094 -0.002 0.000 1.055 400 V CA 2.402 64.699 62.300 -0.006 0.000 1.038 400 V CB -0.321 31.496 31.823 -0.010 0.000 0.651 400 V HN 0.885 nan 8.190 nan 0.000 0.450 401 D N -1.462 118.939 120.400 0.001 0.000 2.408 401 D HA 0.241 4.882 4.640 0.002 0.000 0.261 401 D C -1.996 174.312 176.300 0.012 0.000 1.190 401 D CA -2.020 51.982 54.000 0.004 0.000 0.910 401 D CB 2.000 42.804 40.800 0.006 0.000 1.097 401 D HN 0.047 nan 8.370 nan 0.000 0.522 402 P HA -0.172 nan 4.420 nan 0.000 0.213 402 P C 1.675 178.996 177.300 0.036 0.000 1.170 402 P CA 0.717 63.823 63.100 0.009 0.000 0.902 402 P CB 0.484 32.172 31.700 -0.020 0.000 0.789 403 V N -0.100 119.826 119.914 0.021 0.000 2.343 403 V HA -0.252 3.869 4.120 0.002 0.000 0.247 403 V C 2.461 178.627 176.094 0.119 0.000 1.051 403 V CA 2.237 64.572 62.300 0.059 0.000 1.036 403 V CB -1.781 30.052 31.823 0.018 0.000 0.654 403 V HN 0.108 nan 8.190 nan 0.000 0.451 404 A N -0.370 122.491 122.820 0.068 0.000 1.933 404 A HA -0.205 4.116 4.320 0.002 0.000 0.218 404 A C 2.385 180.006 177.584 0.060 0.000 1.175 404 A CA 2.398 54.470 52.037 0.058 0.000 0.628 404 A CB -0.832 18.186 19.000 0.030 0.000 0.814 404 A HN 0.508 nan 8.150 nan 0.000 0.444 405 T N -1.656 112.936 114.554 0.064 0.000 2.857 405 T HA -0.118 4.233 4.350 0.002 0.000 0.266 405 T C 1.771 176.518 174.700 0.080 0.000 1.048 405 T CA 1.462 63.593 62.100 0.053 0.000 1.139 405 T CB -0.410 68.483 68.868 0.042 0.000 0.874 405 T HN 0.585 nan 8.240 nan 0.000 0.455 406 Y N 2.455 122.748 120.300 -0.013 0.000 2.128 406 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 406 Y C 2.440 178.357 175.900 0.027 0.000 1.154 406 Y CA 1.363 59.458 58.100 -0.010 0.000 1.149 406 Y CB -0.198 38.244 38.460 -0.029 0.000 0.976 406 Y HN 0.005 nan 8.280 nan 0.000 0.505 407 R N -0.088 120.431 120.500 0.032 0.000 2.096 407 R HA -0.106 4.235 4.340 0.002 0.000 0.235 407 R C 2.480 178.735 176.300 -0.074 0.000 1.127 407 R CA 1.107 57.173 56.100 -0.057 0.000 0.968 407 R CB -0.658 29.673 30.300 0.050 0.000 0.861 407 R HN 0.448 nan 8.270 nan 0.000 0.440 408 A N 1.129 123.930 122.820 -0.031 0.000 2.015 408 A HA -0.147 4.174 4.320 0.002 0.000 0.219 408 A C 2.187 179.746 177.584 -0.042 0.000 1.163 408 A CA 1.675 53.695 52.037 -0.028 0.000 0.646 408 A CB -0.382 18.612 19.000 -0.010 0.000 0.806 408 A HN 0.429 nan 8.150 nan 0.000 0.448 409 S N -1.457 114.207 115.700 -0.060 0.000 2.428 409 S HA 0.275 4.745 4.470 0.002 0.000 0.230 409 S C 1.583 176.150 174.600 -0.055 0.000 1.014 409 S CA 1.222 59.396 58.200 -0.043 0.000 0.957 409 S CB -0.672 62.515 63.200 -0.021 0.000 0.784 409 S HN 1.935 nan 8.310 nan 0.000 0.499 410 G N 0.337 109.068 108.800 -0.115 0.000 2.160 410 G HA2 -0.381 3.580 3.960 0.002 0.000 0.251 410 G HA3 -0.381 3.580 3.960 0.002 0.000 0.251 410 G C 0.214 175.051 174.900 -0.105 0.000 1.008 410 G CA 0.474 45.510 45.100 -0.107 0.000 0.724 410 G HN 0.612 nan 8.290 nan 0.000 0.514 411 Y N 0.879 121.004 120.300 -0.291 0.000 2.081 411 Y HA -0.208 4.343 4.550 0.001 0.000 0.280 411 Y C 2.821 178.636 175.900 -0.142 0.000 1.163 411 Y CA 2.859 60.833 58.100 -0.210 0.000 1.135 411 Y CB -0.205 38.111 38.460 -0.240 0.000 0.970 411 Y HN 0.333 nan 8.280 nan 0.000 0.498 412 R N 0.968 121.419 120.500 -0.081 0.000 2.096 412 R HA -0.190 4.151 4.340 0.002 0.000 0.240 412 R C 2.271 178.520 176.300 -0.085 0.000 1.139 412 R CA 1.939 58.036 56.100 -0.004 0.000 0.952 412 R CB -1.296 29.052 30.300 0.080 0.000 0.854 412 R HN 0.440 nan 8.270 nan 0.000 0.436 413 A N 0.772 123.539 122.820 -0.090 0.000 1.933 413 A HA -0.174 4.147 4.320 0.002 0.000 0.218 413 A C 2.275 179.796 177.584 -0.105 0.000 1.175 413 A CA 1.641 53.634 52.037 -0.074 0.000 0.628 413 A CB -0.671 18.294 19.000 -0.059 0.000 0.814 413 A HN 0.472 nan 8.150 nan 0.000 0.444 414 R N 0.297 120.700 120.500 -0.162 0.000 2.070 414 R HA -0.133 4.208 4.340 0.002 0.000 0.233 414 R C 2.021 178.194 176.300 -0.211 0.000 1.137 414 R CA 2.429 58.419 56.100 -0.184 0.000 0.945 414 R CB -0.674 29.486 30.300 -0.232 0.000 0.845 414 R HN 0.502 nan 8.270 nan 0.000 0.430 415 V N -1.396 118.322 119.914 -0.328 0.000 2.759 415 V HA 0.054 4.175 4.120 0.002 0.000 0.256 415 V C 2.348 178.376 176.094 -0.109 0.000 1.080 415 V CA 1.428 63.582 62.300 -0.243 0.000 1.101 415 V CB -0.882 30.753 31.823 -0.313 0.000 0.698 415 V HN 0.406 nan 8.190 nan 0.000 0.477 416 A N 0.913 123.681 122.820 -0.087 0.000 1.902 416 A HA 0.120 4.441 4.320 0.002 0.000 0.217 416 A C 2.442 180.007 177.584 -0.032 0.000 1.181 416 A CA 2.091 54.106 52.037 -0.036 0.000 0.623 416 A CB -0.923 18.063 19.000 -0.023 0.000 0.818 416 A HN 0.919 nan 8.150 nan 0.000 0.443 417 A N -0.288 122.505 122.820 -0.045 0.000 2.014 417 A HA -0.051 4.270 4.320 0.002 0.000 0.218 417 A C 1.825 179.392 177.584 -0.030 0.000 1.163 417 A CA 1.368 53.385 52.037 -0.033 0.000 0.652 417 A CB -0.327 18.651 19.000 -0.037 0.000 0.808 417 A HN 0.644 nan 8.150 nan 0.000 0.449 418 E N -0.480 119.695 120.200 -0.042 0.000 2.250 418 E HA 0.011 4.362 4.350 0.002 0.000 0.192 418 E C 0.190 176.783 176.600 -0.012 0.000 0.986 418 E CA 0.200 56.583 56.400 -0.029 0.000 0.849 418 E CB 0.128 29.802 29.700 -0.043 0.000 0.797 418 E HN 0.449 nan 8.360 nan 0.000 0.482 419 R N 2.439 122.933 120.500 -0.010 0.000 2.295 419 R HA 0.264 4.605 4.340 0.002 0.000 0.324 419 R C -2.428 173.879 176.300 0.012 0.000 0.968 419 R CA -1.889 54.216 56.100 0.008 0.000 0.837 419 R CB 0.957 31.267 30.300 0.016 0.000 1.133 419 R HN -0.014 nan 8.270 nan 0.000 0.450 420 P HA 0.109 nan 4.420 nan 0.000 0.276 420 P C -0.773 176.540 177.300 0.022 0.000 1.230 420 P CA -0.334 62.776 63.100 0.017 0.000 0.776 420 P CB 1.329 33.039 31.700 0.017 0.000 0.888 421 A N 3.420 126.252 122.820 0.021 0.000 2.401 421 A HA 0.424 4.745 4.320 0.002 0.000 0.259 421 A C 0.990 178.587 177.584 0.022 0.000 1.103 421 A CA -0.247 51.804 52.037 0.024 0.000 0.789 421 A CB -0.242 18.774 19.000 0.027 0.000 1.035 421 A HN 0.669 nan 8.150 nan 0.000 0.491 422 S N 0.000 115.713 115.700 0.022 0.000 2.498 422 S HA 0.000 4.471 4.470 0.002 0.000 0.327 422 S CA 0.000 58.211 58.200 0.019 0.000 1.107 422 S CB 0.000 63.210 63.200 0.017 0.000 0.593 422 S HN 0.000 nan 8.310 nan 0.000 0.517