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 3m0l_1_B DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQFHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 0.000 175.825 175.800 0.041 0.000 0.967 4 F CA 0.000 58.011 58.000 0.019 0.000 1.383 4 F CB 0.000 39.008 39.000 0.013 0.000 1.145 5 R N 1.195 121.788 120.500 0.155 0.000 2.096 5 R HA 0.089 4.424 4.340 -0.008 0.000 0.235 5 R C 0.483 176.903 176.300 0.201 0.000 1.127 5 R CA 1.092 57.295 56.100 0.171 0.000 0.968 5 R CB 0.081 30.412 30.300 0.053 0.000 0.861 5 R HN 0.310 nan 8.270 nan 0.000 0.440 6 I N 1.135 121.799 120.570 0.156 0.000 2.354 6 I HA 0.246 4.411 4.170 -0.008 0.000 0.292 6 I C 0.246 176.445 176.117 0.136 0.000 0.989 6 I CA -1.693 59.688 61.300 0.135 0.000 1.188 6 I CB 1.053 39.103 38.000 0.083 0.000 1.342 6 I HN -0.055 nan 8.210 nan 0.000 0.457 7 A N 6.305 129.176 122.820 0.086 0.000 2.567 7 A HA 0.021 4.337 4.320 -0.008 0.000 0.240 7 A C 1.276 178.843 177.584 -0.028 0.000 1.053 7 A CA 0.154 52.203 52.037 0.020 0.000 0.755 7 A CB 0.100 19.105 19.000 0.007 0.000 0.978 7 A HN 0.826 nan 8.150 nan 0.000 0.507 8 Q N 1.087 120.804 119.800 -0.138 0.000 2.170 8 Q HA -0.208 4.128 4.340 -0.008 0.000 0.203 8 Q C 1.265 177.207 176.000 -0.097 0.000 0.976 8 Q CA 1.603 57.303 55.803 -0.171 0.000 0.858 8 Q CB -0.138 28.380 28.738 -0.366 0.000 0.907 8 Q HN 1.014 nan 8.270 nan 0.000 0.433 9 D N 0.207 120.557 120.400 -0.085 0.000 2.178 9 D HA -0.124 4.512 4.640 -0.008 0.000 0.201 9 D C 1.798 178.078 176.300 -0.033 0.000 0.980 9 D CA 0.889 54.855 54.000 -0.056 0.000 0.842 9 D CB -0.461 40.309 40.800 -0.049 0.000 0.948 9 D HN 0.083 nan 8.370 nan 0.000 0.472 10 V N 0.538 120.439 119.914 -0.022 0.000 2.379 10 V HA -0.168 3.947 4.120 -0.008 0.000 0.245 10 V C 2.838 178.930 176.094 -0.003 0.000 1.044 10 V CA 1.086 63.382 62.300 -0.008 0.000 1.036 10 V CB -0.207 31.618 31.823 0.004 0.000 0.664 10 V HN 0.122 nan 8.190 nan 0.000 0.453 11 V N 0.462 120.376 119.914 -0.000 0.000 2.343 11 V HA -0.237 3.878 4.120 -0.008 0.000 0.247 11 V C 2.703 178.795 176.094 -0.005 0.000 1.051 11 V CA 2.010 64.314 62.300 0.007 0.000 1.036 11 V CB -1.118 30.716 31.823 0.019 0.000 0.654 11 V HN 0.547 nan 8.190 nan 0.000 0.451 12 A N 0.071 122.881 122.820 -0.018 0.000 1.877 12 A HA -0.244 4.071 4.320 -0.008 0.000 0.216 12 A C 2.424 179.998 177.584 -0.017 0.000 1.186 12 A CA 2.023 54.047 52.037 -0.021 0.000 0.620 12 A CB -0.574 18.406 19.000 -0.033 0.000 0.822 12 A HN 0.472 nan 8.150 nan 0.000 0.443 13 R N -0.505 119.985 120.500 -0.017 0.000 2.081 13 R HA -0.143 4.192 4.340 -0.008 0.000 0.235 13 R C 1.634 177.929 176.300 -0.009 0.000 1.131 13 R CA 1.636 57.728 56.100 -0.013 0.000 0.960 13 R CB -0.167 30.125 30.300 -0.013 0.000 0.856 13 R HN 0.410 nan 8.270 nan 0.000 0.436 14 E N 0.119 120.316 120.200 -0.005 0.000 2.347 14 E HA -0.095 4.250 4.350 -0.008 0.000 0.196 14 E C 1.268 177.866 176.600 -0.003 0.000 1.008 14 E CA 0.784 57.184 56.400 -0.001 0.000 0.852 14 E CB -0.174 29.530 29.700 0.006 0.000 0.783 14 E HN 0.534 nan 8.360 nan 0.000 0.505 15 N N 0.560 119.256 118.700 -0.007 0.000 2.220 15 N HA -0.094 4.641 4.740 -0.008 0.000 0.182 15 N C 1.197 176.698 175.510 -0.015 0.000 1.023 15 N CA 0.612 53.655 53.050 -0.011 0.000 0.856 15 N CB 0.187 38.666 38.487 -0.014 0.000 0.997 15 N HN 0.020 nan 8.380 nan 0.000 0.429 16 D N 1.032 121.423 120.400 -0.015 0.000 2.117 16 D HA -0.166 4.469 4.640 -0.008 0.000 0.197 16 D C 1.786 178.079 176.300 -0.012 0.000 0.987 16 D CA 0.795 54.786 54.000 -0.015 0.000 0.829 16 D CB -0.211 40.580 40.800 -0.015 0.000 0.961 16 D HN 0.201 nan 8.370 nan 0.000 0.460 17 R N 0.722 121.216 120.500 -0.010 0.000 2.159 17 R HA -0.078 4.257 4.340 -0.008 0.000 0.237 17 R C 1.251 177.546 176.300 -0.008 0.000 1.131 17 R CA 1.097 57.193 56.100 -0.008 0.000 0.982 17 R CB 0.169 30.465 30.300 -0.006 0.000 0.868 17 R HN 0.123 nan 8.270 nan 0.000 0.453 18 R N -1.439 119.056 120.500 -0.009 0.000 2.508 18 R HA 0.242 4.577 4.340 -0.008 0.000 0.300 18 R C 1.556 177.849 176.300 -0.012 0.000 0.970 18 R CA 0.331 56.426 56.100 -0.008 0.000 1.102 18 R CB 0.789 31.085 30.300 -0.007 0.000 1.246 18 R HN 0.094 nan 8.270 nan 0.000 0.539 19 A N 0.965 123.776 122.820 -0.015 0.000 1.902 19 A HA -0.193 4.122 4.320 -0.008 0.000 0.217 19 A C 2.145 179.720 177.584 -0.015 0.000 1.181 19 A CA 1.980 54.005 52.037 -0.021 0.000 0.623 19 A CB -0.484 18.502 19.000 -0.024 0.000 0.818 19 A HN 0.259 nan 8.150 nan 0.000 0.443 20 S N -0.350 115.344 115.700 -0.010 0.000 2.353 20 S HA -0.114 4.352 4.470 -0.008 0.000 0.222 20 S C 2.223 176.823 174.600 0.000 0.000 1.035 20 S CA 1.865 60.062 58.200 -0.005 0.000 1.025 20 S CB -0.555 62.642 63.200 -0.005 0.000 0.902 20 S HN 0.874 nan 8.310 nan 0.000 0.440 21 A N 1.306 124.126 122.820 -0.000 0.000 1.902 21 A HA -0.021 4.294 4.320 -0.008 0.000 0.217 21 A C 2.173 179.764 177.584 0.012 0.000 1.181 21 A CA 1.718 53.757 52.037 0.003 0.000 0.623 21 A CB -0.931 18.069 19.000 -0.001 0.000 0.818 21 A HN 0.584 nan 8.150 nan 0.000 0.443 22 L N 0.107 121.335 121.223 0.009 0.000 2.046 22 L HA -0.151 4.184 4.340 -0.008 0.000 0.208 22 L C 2.263 179.162 176.870 0.048 0.000 1.077 22 L CA 2.735 57.586 54.840 0.020 0.000 0.747 22 L CB -0.678 41.375 42.059 -0.010 0.000 0.896 22 L HN 0.476 nan 8.230 nan 0.000 0.432 23 K N -0.880 119.535 120.400 0.025 0.000 2.063 23 K HA -0.197 4.119 4.320 -0.008 0.000 0.208 23 K C 1.946 178.589 176.600 0.073 0.000 1.048 23 K CA 1.594 57.909 56.287 0.046 0.000 0.928 23 K CB -0.050 32.459 32.500 0.016 0.000 0.713 23 K HN 0.352 nan 8.250 nan 0.000 0.442 24 E N 1.141 121.366 120.200 0.042 0.000 2.051 24 E HA -0.181 4.165 4.350 -0.008 0.000 0.192 24 E C 1.794 178.414 176.600 0.034 0.000 0.991 24 E CA 1.224 57.642 56.400 0.031 0.000 0.799 24 E CB -0.287 29.421 29.700 0.013 0.000 0.748 24 E HN 0.443 nan 8.360 nan 0.000 0.449 25 D N -0.181 120.243 120.400 0.041 0.000 2.144 25 D HA -0.142 4.494 4.640 -0.008 0.000 0.200 25 D C 1.942 178.272 176.300 0.049 0.000 0.978 25 D CA 0.709 54.727 54.000 0.030 0.000 0.833 25 D CB -0.369 40.446 40.800 0.025 0.000 0.961 25 D HN 0.195 nan 8.370 nan 0.000 0.470 26 Y N 2.036 122.318 120.300 -0.031 0.000 2.200 26 Y HA -0.147 4.398 4.550 -0.008 0.000 0.290 26 Y C 2.162 178.045 175.900 -0.029 0.000 1.137 26 Y CA 1.548 59.629 58.100 -0.031 0.000 1.163 26 Y CB 0.074 38.518 38.460 -0.026 0.000 0.988 26 Y HN -0.052 nan 8.280 nan 0.000 0.518 27 E N -0.287 119.973 120.200 0.100 0.000 2.072 27 E HA -0.197 4.148 4.350 -0.008 0.000 0.191 27 E C 2.353 178.922 176.600 -0.052 0.000 0.985 27 E CA 0.888 57.300 56.400 0.020 0.000 0.801 27 E CB -0.308 29.423 29.700 0.053 0.000 0.750 27 E HN 0.553 nan 8.360 nan 0.000 0.452 28 A N 1.458 124.254 122.820 -0.041 0.000 1.877 28 A HA -0.166 4.149 4.320 -0.008 0.000 0.216 28 A C 2.186 179.714 177.584 -0.094 0.000 1.186 28 A CA 1.051 53.055 52.037 -0.055 0.000 0.620 28 A CB -0.529 18.446 19.000 -0.040 0.000 0.822 28 A HN 0.219 nan 8.150 nan 0.000 0.443 29 L N 0.220 121.364 121.223 -0.131 0.000 2.083 29 L HA -0.001 4.334 4.340 -0.008 0.000 0.209 29 L C 2.337 179.076 176.870 -0.218 0.000 1.083 29 L CA 2.208 56.944 54.840 -0.174 0.000 0.752 29 L CB -1.066 40.868 42.059 -0.208 0.000 0.899 29 L HN 0.296 nan 8.230 nan 0.000 0.433 30 G N -1.106 107.525 108.800 -0.281 0.000 2.422 30 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.218 30 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.218 30 G C 1.568 176.383 174.900 -0.143 0.000 1.146 30 G CA 0.754 45.699 45.100 -0.258 0.000 0.769 30 G HN 0.619 nan 8.290 nan 0.000 0.547 31 A N 0.968 123.724 122.820 -0.107 0.000 1.897 31 A HA -0.055 4.260 4.320 -0.008 0.000 0.215 31 A C 2.198 179.740 177.584 -0.070 0.000 1.181 31 A CA 1.737 53.730 52.037 -0.072 0.000 0.620 31 A CB -0.536 18.432 19.000 -0.054 0.000 0.821 31 A HN 0.432 nan 8.150 nan 0.000 0.443 32 N N 0.517 119.169 118.700 -0.081 0.000 2.084 32 N HA -0.122 4.613 4.740 -0.008 0.000 0.190 32 N C 1.759 177.225 175.510 -0.074 0.000 1.030 32 N CA 1.635 54.641 53.050 -0.073 0.000 0.849 32 N CB -0.269 38.169 38.487 -0.080 0.000 1.012 32 N HN 0.487 nan 8.380 nan 0.000 0.423 33 L N 0.815 121.981 121.223 -0.093 0.000 2.083 33 L HA -0.101 4.234 4.340 -0.008 0.000 0.209 33 L C 2.755 179.584 176.870 -0.069 0.000 1.083 33 L CA 1.100 55.887 54.840 -0.087 0.000 0.752 33 L CB -0.554 41.436 42.059 -0.114 0.000 0.899 33 L HN 0.192 nan 8.230 nan 0.000 0.433 34 A N 0.361 123.139 122.820 -0.069 0.000 1.883 34 A HA -0.221 4.094 4.320 -0.008 0.000 0.217 34 A C 2.353 179.913 177.584 -0.040 0.000 1.186 34 A CA 1.533 53.540 52.037 -0.051 0.000 0.624 34 A CB -0.512 18.459 19.000 -0.049 0.000 0.822 34 A HN 0.329 nan 8.150 nan 0.000 0.444 35 R N -0.849 119.627 120.500 -0.040 0.000 2.193 35 R HA -0.051 4.285 4.340 -0.008 0.000 0.229 35 R C 1.605 177.888 176.300 -0.028 0.000 1.110 35 R CA 1.244 57.325 56.100 -0.032 0.000 0.988 35 R CB -0.177 30.104 30.300 -0.033 0.000 0.871 35 R HN 0.455 nan 8.270 nan 0.000 0.458 36 R N -0.510 119.970 120.500 -0.034 0.000 2.359 36 R HA 0.111 4.446 4.340 -0.008 0.000 0.231 36 R C 0.716 177.001 176.300 -0.024 0.000 0.913 36 R CA 0.450 56.534 56.100 -0.027 0.000 1.075 36 R CB 0.809 31.090 30.300 -0.033 0.000 1.087 36 R HN 0.295 nan 8.270 nan 0.000 0.515 37 G N 0.693 109.477 108.800 -0.027 0.000 2.147 37 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.244 37 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.244 37 G C -0.083 174.801 174.900 -0.027 0.000 1.005 37 G CA 0.122 45.208 45.100 -0.024 0.000 0.713 37 G HN 0.156 nan 8.290 nan 0.000 0.515 38 V N 0.145 120.037 119.914 -0.037 0.000 2.604 38 V HA 0.579 4.694 4.120 -0.008 0.000 0.305 38 V C -0.327 175.736 176.094 -0.051 0.000 1.043 38 V CA -0.710 61.565 62.300 -0.043 0.000 0.888 38 V CB 2.048 33.840 31.823 -0.052 0.000 0.995 38 V HN 0.313 nan 8.190 nan 0.000 0.429 39 D N 3.047 123.421 120.400 -0.043 0.000 2.380 39 D HA 0.230 4.865 4.640 -0.008 0.000 0.230 39 D C 0.927 177.196 176.300 -0.052 0.000 1.154 39 D CA -0.194 53.782 54.000 -0.041 0.000 0.859 39 D CB 1.139 41.927 40.800 -0.020 0.000 1.045 39 D HN 0.524 nan 8.370 nan 0.000 0.495 40 I N 3.298 123.816 120.570 -0.087 0.000 2.315 40 I HA -0.241 3.924 4.170 -0.008 0.000 0.251 40 I C 1.478 177.579 176.117 -0.025 0.000 1.125 40 I CA 1.191 62.416 61.300 -0.125 0.000 1.392 40 I CB 0.327 38.144 38.000 -0.305 0.000 1.065 40 I HN 0.402 nan 8.210 nan 0.000 0.424 41 E N 1.009 121.222 120.200 0.023 0.000 2.110 41 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 41 E C 2.228 178.857 176.600 0.048 0.000 0.988 41 E CA 1.412 57.859 56.400 0.080 0.000 0.804 41 E CB -0.407 29.333 29.700 0.067 0.000 0.745 41 E HN 0.662 nan 8.360 nan 0.000 0.458 42 A N 0.922 123.752 122.820 0.017 0.000 1.930 42 A HA -0.115 4.200 4.320 -0.008 0.000 0.217 42 A C 2.612 180.196 177.584 -0.000 0.000 1.175 42 A CA 1.336 53.379 52.037 0.009 0.000 0.627 42 A CB -0.541 18.457 19.000 -0.002 0.000 0.815 42 A HN 0.135 nan 8.150 nan 0.000 0.443 43 V N -0.314 119.588 119.914 -0.021 0.000 2.307 43 V HA -0.212 3.903 4.120 -0.008 0.000 0.245 43 V C 2.711 178.797 176.094 -0.013 0.000 1.045 43 V CA 2.436 64.706 62.300 -0.050 0.000 1.024 43 V CB -1.378 30.396 31.823 -0.081 0.000 0.651 43 V HN 0.581 nan 8.190 nan 0.000 0.449 44 T N 0.574 115.150 114.554 0.037 0.000 2.788 44 T HA -0.161 4.184 4.350 -0.008 0.000 0.268 44 T C 2.067 176.798 174.700 0.051 0.000 1.044 44 T CA 1.593 63.736 62.100 0.072 0.000 1.139 44 T CB -0.437 68.525 68.868 0.156 0.000 0.867 44 T HN 0.568 nan 8.240 nan 0.000 0.454 45 A N 1.724 124.572 122.820 0.046 0.000 1.902 45 A HA -0.120 4.195 4.320 -0.008 0.000 0.217 45 A C 2.288 179.899 177.584 0.044 0.000 1.181 45 A CA 1.458 53.520 52.037 0.041 0.000 0.623 45 A CB -0.367 18.656 19.000 0.038 0.000 0.818 45 A HN 0.438 nan 8.150 nan 0.000 0.443 46 K N -0.529 119.904 120.400 0.055 0.000 2.062 46 K HA -0.014 4.301 4.320 -0.008 0.000 0.205 46 K C 1.885 178.592 176.600 0.179 0.000 1.051 46 K CA 1.204 57.558 56.287 0.112 0.000 0.941 46 K CB -0.336 32.230 32.500 0.110 0.000 0.719 46 K HN 0.291 nan 8.250 nan 0.000 0.440 47 V N 1.999 121.996 119.914 0.138 0.000 2.332 47 V HA -0.257 3.858 4.120 -0.008 0.000 0.248 47 V C 1.935 178.059 176.094 0.049 0.000 1.055 47 V CA 1.802 64.192 62.300 0.150 0.000 1.038 47 V CB -0.451 31.404 31.823 0.053 0.000 0.651 47 V HN 0.346 nan 8.190 nan 0.000 0.450 48 E N -0.300 119.908 120.200 0.015 0.000 2.209 48 E HA -0.198 4.147 4.350 -0.008 0.000 0.196 48 E C 1.717 178.222 176.600 -0.158 0.000 0.993 48 E CA 0.813 57.203 56.400 -0.017 0.000 0.819 48 E CB 0.015 29.727 29.700 0.018 0.000 0.745 48 E HN 0.416 nan 8.360 nan 0.000 0.477 49 K N -0.139 120.121 120.400 -0.234 0.000 2.387 49 K HA 0.078 4.393 4.320 -0.008 0.000 0.198 49 K C -0.260 175.773 176.600 -0.945 0.000 1.022 49 K CA -0.135 55.823 56.287 -0.547 0.000 1.128 49 K CB 0.076 32.461 32.500 -0.192 0.000 0.853 49 K HN 0.024 nan 8.250 nan 0.000 0.523 50 F N 1.528 121.003 119.950 -0.793 0.000 2.404 50 F HA 0.299 4.821 4.527 -0.008 0.000 0.358 50 F C -0.612 174.772 175.800 -0.693 0.000 1.120 50 F CA -0.942 56.621 58.000 -0.728 0.000 1.144 50 F CB 0.274 38.853 39.000 -0.701 0.000 1.133 50 F HN -0.216 nan 8.300 nan 0.000 0.495 51 F N 5.223 124.748 119.950 -0.709 0.000 2.522 51 F HA 0.669 5.191 4.527 -0.008 0.000 0.324 51 F C -0.537 174.990 175.800 -0.455 0.000 1.077 51 F CA -1.392 56.359 58.000 -0.414 0.000 0.944 51 F CB 1.674 40.529 39.000 -0.240 0.000 1.175 51 F HN 0.207 nan 8.300 nan 0.000 0.468 52 V N 2.138 122.067 119.914 0.025 0.000 2.686 52 V HA 0.837 4.952 4.120 -0.008 0.000 0.306 52 V C -0.686 175.441 176.094 0.055 0.000 1.065 52 V CA -0.839 61.505 62.300 0.073 0.000 0.894 52 V CB 1.471 33.375 31.823 0.135 0.000 1.004 52 V HN 1.029 nan 8.190 nan 0.000 0.424 53 A N 5.512 128.367 122.820 0.059 0.000 2.488 53 A HA 0.543 4.858 4.320 -0.008 0.000 0.249 53 A C -0.085 177.462 177.584 -0.061 0.000 1.083 53 A CA 0.312 52.343 52.037 -0.010 0.000 0.768 53 A CB 0.808 19.814 19.000 0.011 0.000 1.017 53 A HN 1.531 nan 8.150 nan 0.000 0.496 54 V N 5.562 125.404 119.914 -0.119 0.000 2.439 54 V HA 0.516 4.631 4.120 -0.008 0.000 0.282 54 V C -2.166 173.746 176.094 -0.303 0.000 1.039 54 V CA -2.144 60.046 62.300 -0.184 0.000 0.913 54 V CB 1.710 33.438 31.823 -0.158 0.000 0.983 54 V HN 0.849 nan 8.190 nan 0.000 0.460 55 P HA 0.181 nan 4.420 nan 0.000 0.281 55 P C 0.648 177.532 177.300 -0.693 0.000 1.252 55 P CA -0.098 62.377 63.100 -1.041 0.000 0.778 55 P CB 1.583 32.111 31.700 -1.953 0.000 0.895 56 S N 2.777 118.260 115.700 -0.362 0.000 2.399 56 S HA -0.180 4.285 4.470 -0.008 0.000 0.231 56 S C 1.512 176.163 174.600 0.084 0.000 1.022 56 S CA 0.773 58.971 58.200 -0.005 0.000 0.983 56 S CB -1.428 61.908 63.200 0.227 0.000 0.803 56 S HN 0.704 nan 8.310 nan 0.000 0.480 57 W N 1.779 123.170 121.300 0.151 0.000 2.937 57 W HA 0.546 5.202 4.660 -0.007 0.000 0.245 57 W C 1.762 178.269 176.519 -0.020 0.000 1.306 57 W CA -0.235 57.173 57.345 0.105 0.000 1.470 57 W CB -0.746 28.855 29.460 0.234 0.000 1.132 57 W HN 0.200 nan 8.180 nan 0.000 0.675 58 G N 1.418 110.028 108.800 -0.316 0.000 2.551 58 G HA2 -0.109 3.846 3.960 -0.008 0.000 0.216 58 G HA3 -0.109 3.846 3.960 -0.008 0.000 0.216 58 G C 1.287 176.242 174.900 0.093 0.000 1.137 58 G CA 1.155 46.169 45.100 -0.143 0.000 0.798 58 G HN 0.411 nan 8.290 nan 0.000 0.536 59 V N -1.211 118.717 119.914 0.022 0.000 3.461 59 V HA 0.394 4.509 4.120 -0.008 0.000 0.267 59 V C 1.261 177.417 176.094 0.104 0.000 1.186 59 V CA 0.249 62.573 62.300 0.040 0.000 1.154 59 V CB -0.675 31.160 31.823 0.021 0.000 0.802 59 V HN 0.223 nan 8.190 nan 0.000 0.474 60 G N -0.056 108.830 108.800 0.143 0.000 2.437 60 G HA2 0.495 4.450 3.960 -0.008 0.000 0.319 60 G HA3 0.495 4.450 3.960 -0.008 0.000 0.319 60 G C -0.363 174.657 174.900 0.199 0.000 1.158 60 G CA -0.381 44.809 45.100 0.149 0.000 0.899 60 G HN 0.187 nan 8.290 nan 0.000 0.502 61 T N 0.638 115.296 114.554 0.173 0.000 2.870 61 T HA 0.456 4.801 4.350 -0.008 0.000 0.300 61 T C 0.991 175.813 174.700 0.203 0.000 0.989 61 T CA 0.479 62.698 62.100 0.198 0.000 1.139 61 T CB 1.109 70.075 68.868 0.165 0.000 0.920 61 T HN 0.707 nan 8.240 nan 0.000 0.537 62 G N 1.085 110.038 108.800 0.255 0.000 2.535 62 G HA2 0.712 4.667 3.960 -0.008 0.000 0.303 62 G HA3 0.712 4.667 3.960 -0.008 0.000 0.303 62 G C -0.071 174.878 174.900 0.082 0.000 1.237 62 G CA -0.422 44.808 45.100 0.216 0.000 0.986 62 G HN 0.974 nan 8.290 nan 0.000 0.494 63 G N -1.894 106.876 108.800 -0.050 0.000 2.687 63 G HA2 0.697 4.652 3.960 -0.008 0.000 0.291 63 G HA3 0.697 4.652 3.960 -0.008 0.000 0.291 63 G C -0.432 174.424 174.900 -0.073 0.000 1.420 63 G CA 0.324 45.405 45.100 -0.032 0.000 0.796 63 G HN 1.089 nan 8.290 nan 0.000 0.485 64 T N -2.886 111.664 114.554 -0.007 0.000 2.919 64 T HA 0.441 4.786 4.350 -0.008 0.000 0.282 64 T C 1.477 176.144 174.700 -0.054 0.000 1.020 64 T CA -0.218 61.885 62.100 0.006 0.000 0.994 64 T CB 1.664 70.621 68.868 0.149 0.000 1.180 64 T HN 0.799 nan 8.240 nan 0.000 0.566 65 R N -0.613 119.809 120.500 -0.129 0.000 2.285 65 R HA 0.075 4.411 4.340 -0.008 0.000 0.213 65 R C 1.131 177.222 176.300 -0.350 0.000 1.068 65 R CA 1.170 57.112 56.100 -0.263 0.000 1.004 65 R CB -0.718 29.365 30.300 -0.361 0.000 0.873 65 R HN 0.512 nan 8.270 nan 0.000 0.467 66 F N 0.829 120.767 119.950 -0.019 0.000 2.387 66 F HA 0.386 4.909 4.527 -0.008 0.000 0.294 66 F C 1.103 176.862 175.800 -0.068 0.000 1.093 66 F CA 0.614 58.602 58.000 -0.019 0.000 1.420 66 F CB 0.386 39.395 39.000 0.015 0.000 1.086 66 F HN 0.232 nan 8.300 nan 0.000 0.531 67 A N -0.445 122.401 122.820 0.044 0.000 2.549 67 A HA 0.623 4.938 4.320 -0.008 0.000 0.291 67 A C -1.232 176.170 177.584 -0.303 0.000 1.034 67 A CA -0.866 51.043 52.037 -0.213 0.000 0.655 67 A CB 0.941 19.698 19.000 -0.406 0.000 1.299 67 A HN 0.043 nan 8.150 nan 0.000 0.427 68 R N 0.218 120.430 120.500 -0.479 0.000 2.575 68 R HA 0.698 5.033 4.340 -0.008 0.000 0.293 68 R C -2.091 173.929 176.300 -0.466 0.000 0.983 68 R CA -0.494 55.423 56.100 -0.305 0.000 0.887 68 R CB 0.886 31.094 30.300 -0.153 0.000 1.184 68 R HN 0.589 nan 8.270 nan 0.000 0.445 69 F N 5.584 125.563 119.950 0.048 0.000 2.371 69 F HA 0.332 4.855 4.527 -0.008 0.000 0.343 69 F C -1.640 174.193 175.800 0.055 0.000 1.150 69 F CA -2.006 56.024 58.000 0.049 0.000 1.220 69 F CB 1.077 40.107 39.000 0.051 0.000 1.475 69 F HN 0.294 nan 8.300 nan 0.000 0.521 70 P HA 0.109 nan 4.420 nan 0.000 0.266 70 P C 0.460 177.840 177.300 0.133 0.000 1.195 70 P CA 0.219 63.395 63.100 0.126 0.000 0.768 70 P CB 1.293 33.039 31.700 0.078 0.000 0.838 71 G N 2.018 110.892 108.800 0.123 0.000 2.509 71 G HA2 0.477 4.432 3.960 -0.008 0.000 0.269 71 G HA3 0.477 4.432 3.960 -0.008 0.000 0.269 71 G C -0.199 174.753 174.900 0.088 0.000 1.416 71 G CA -0.309 44.856 45.100 0.108 0.000 1.052 71 G HN 0.663 nan 8.290 nan 0.000 0.542 72 T N -3.720 110.881 114.554 0.077 0.000 2.918 72 T HA 0.463 4.808 4.350 -0.008 0.000 0.283 72 T C 1.181 175.917 174.700 0.059 0.000 1.001 72 T CA 0.662 62.797 62.100 0.058 0.000 1.041 72 T CB 1.129 70.023 68.868 0.043 0.000 1.028 72 T HN 2.138 nan 8.240 nan 0.000 0.511 73 G N 1.199 110.023 108.800 0.040 0.000 2.305 73 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.287 73 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.287 73 G C -0.045 174.892 174.900 0.062 0.000 1.036 73 G CA -0.124 44.996 45.100 0.033 0.000 0.887 73 G HN 0.884 nan 8.290 nan 0.000 0.505 74 E N 0.946 121.186 120.200 0.067 0.000 2.417 74 E HA 0.140 4.485 4.350 -0.008 0.000 0.261 74 E C -1.702 174.944 176.600 0.077 0.000 1.000 74 E CA -1.149 55.298 56.400 0.078 0.000 0.919 74 E CB 0.786 30.528 29.700 0.069 0.000 0.955 74 E HN 0.379 nan 8.360 nan 0.000 0.455 75 P HA 0.123 nan 4.420 nan 0.000 0.276 75 P C -0.477 176.874 177.300 0.084 0.000 1.235 75 P CA -0.235 62.923 63.100 0.097 0.000 0.772 75 P CB 0.695 32.463 31.700 0.113 0.000 0.871 76 R N 2.411 122.962 120.500 0.084 0.000 2.360 76 R HA 0.651 4.986 4.340 -0.008 0.000 0.318 76 R C 0.649 177.003 176.300 0.090 0.000 0.950 76 R CA -0.328 55.816 56.100 0.074 0.000 0.837 76 R CB 0.936 31.276 30.300 0.066 0.000 1.165 76 R HN 0.891 nan 8.270 nan 0.000 0.458 77 G N 1.699 110.544 108.800 0.075 0.000 2.712 77 G HA2 -0.261 3.695 3.960 -0.008 0.000 0.686 77 G HA3 -0.261 3.695 3.960 -0.008 0.000 0.686 77 G C 0.460 175.382 174.900 0.037 0.000 1.321 77 G CA -0.274 44.863 45.100 0.062 0.000 0.813 77 G HN 0.527 nan 8.290 nan 0.000 0.599 78 I N 0.480 121.006 120.570 -0.073 0.000 2.361 78 I HA 0.053 4.218 4.170 -0.008 0.000 0.251 78 I C 2.421 178.482 176.117 -0.094 0.000 1.133 78 I CA 1.771 63.005 61.300 -0.110 0.000 1.413 78 I CB -0.457 37.409 38.000 -0.224 0.000 1.073 78 I HN 0.519 nan 8.210 nan 0.000 0.424 79 F N 0.788 120.806 119.950 0.114 0.000 2.134 79 F HA -0.173 4.349 4.527 -0.008 0.000 0.299 79 F C 2.370 178.228 175.800 0.096 0.000 1.097 79 F CA 1.473 59.533 58.000 0.101 0.000 1.264 79 F CB -1.219 37.831 39.000 0.083 0.000 1.001 79 F HN 0.110 nan 8.300 nan 0.000 0.479 80 D N 0.287 120.838 120.400 0.252 0.000 2.117 80 D HA -0.127 4.508 4.640 -0.008 0.000 0.197 80 D C 2.132 178.527 176.300 0.159 0.000 0.987 80 D CA 1.139 55.250 54.000 0.184 0.000 0.829 80 D CB -0.290 40.597 40.800 0.145 0.000 0.961 80 D HN 0.247 nan 8.370 nan 0.000 0.460 81 K N 0.181 120.662 120.400 0.134 0.000 2.097 81 K HA -0.042 4.274 4.320 -0.008 0.000 0.206 81 K C 2.288 178.948 176.600 0.099 0.000 1.049 81 K CA 0.551 56.905 56.287 0.111 0.000 0.933 81 K CB -0.075 32.488 32.500 0.105 0.000 0.717 81 K HN 0.146 nan 8.250 nan 0.000 0.442 82 L N 1.062 122.357 121.223 0.119 0.000 2.046 82 L HA -0.211 4.124 4.340 -0.008 0.000 0.208 82 L C 1.826 178.748 176.870 0.087 0.000 1.077 82 L CA 1.058 55.959 54.840 0.102 0.000 0.747 82 L CB -0.476 41.678 42.059 0.159 0.000 0.896 82 L HN 0.183 nan 8.230 nan 0.000 0.432 83 D N 0.154 120.634 120.400 0.134 0.000 2.123 83 D HA -0.188 4.447 4.640 -0.008 0.000 0.196 83 D C 1.765 178.146 176.300 0.135 0.000 0.992 83 D CA 1.297 55.383 54.000 0.143 0.000 0.833 83 D CB -0.191 40.724 40.800 0.191 0.000 0.954 83 D HN 0.298 nan 8.370 nan 0.000 0.455 84 D N -0.404 120.084 120.400 0.147 0.000 2.149 84 D HA -0.070 4.565 4.640 -0.008 0.000 0.201 84 D C 2.177 178.461 176.300 -0.027 0.000 0.972 84 D CA 0.408 54.472 54.000 0.107 0.000 0.835 84 D CB -0.536 40.353 40.800 0.147 0.000 0.966 84 D HN 0.207 nan 8.370 nan 0.000 0.476 85 C N 1.082 120.367 119.300 -0.025 0.000 2.425 85 C HA -0.039 4.416 4.460 -0.008 0.000 0.277 85 C C 2.863 177.789 174.990 -0.106 0.000 1.280 85 C CA 0.717 59.687 59.018 -0.080 0.000 1.744 85 C CB -0.999 26.696 27.740 -0.074 0.000 1.989 85 C HN 0.360 nan 8.230 nan 0.000 0.491 86 A N 0.177 122.946 122.820 -0.085 0.000 1.972 86 A HA -0.106 4.209 4.320 -0.008 0.000 0.219 86 A C 2.255 179.761 177.584 -0.131 0.000 1.169 86 A CA 2.031 54.005 52.037 -0.106 0.000 0.635 86 A CB -0.615 18.341 19.000 -0.073 0.000 0.810 86 A HN 0.389 nan 8.150 nan 0.000 0.446 87 V N 0.201 120.013 119.914 -0.170 0.000 2.343 87 V HA -0.270 3.845 4.120 -0.008 0.000 0.247 87 V C 2.397 178.383 176.094 -0.181 0.000 1.051 87 V CA 2.034 64.194 62.300 -0.233 0.000 1.036 87 V CB -0.669 30.881 31.823 -0.455 0.000 0.654 87 V HN 0.594 nan 8.190 nan 0.000 0.451 88 I N -0.028 120.432 120.570 -0.183 0.000 2.179 88 I HA -0.276 3.889 4.170 -0.008 0.000 0.242 88 I C 2.639 178.684 176.117 -0.119 0.000 1.088 88 I CA 1.779 62.980 61.300 -0.165 0.000 1.357 88 I CB -0.432 37.467 38.000 -0.167 0.000 1.051 88 I HN 0.349 nan 8.210 nan 0.000 0.409 89 Q N 1.232 120.961 119.800 -0.119 0.000 2.079 89 Q HA -0.260 4.075 4.340 -0.008 0.000 0.200 89 Q C 2.135 178.086 176.000 -0.082 0.000 0.974 89 Q CA 1.771 57.511 55.803 -0.106 0.000 0.840 89 Q CB -0.407 28.247 28.738 -0.141 0.000 0.898 89 Q HN 0.481 nan 8.270 nan 0.000 0.430 90 Q N -0.602 119.147 119.800 -0.086 0.000 2.084 90 Q HA -0.125 4.211 4.340 -0.008 0.000 0.202 90 Q C 1.914 177.907 176.000 -0.013 0.000 0.978 90 Q CA 1.601 57.376 55.803 -0.047 0.000 0.844 90 Q CB -0.029 28.689 28.738 -0.033 0.000 0.898 90 Q HN 0.527 nan 8.270 nan 0.000 0.426 91 L N -0.479 120.726 121.223 -0.029 0.000 2.209 91 L HA -0.031 4.304 4.340 -0.008 0.000 0.207 91 L C 2.432 179.293 176.870 -0.016 0.000 1.094 91 L CA 1.413 56.245 54.840 -0.014 0.000 0.790 91 L CB -0.211 41.835 42.059 -0.021 0.000 0.932 91 L HN 0.358 nan 8.230 nan 0.000 0.447 92 T N -5.206 109.332 114.554 -0.027 0.000 3.015 92 T HA 0.074 4.419 4.350 -0.008 0.000 0.250 92 T C 1.145 175.859 174.700 0.023 0.000 1.057 92 T CA -0.381 61.713 62.100 -0.011 0.000 1.066 92 T CB 0.245 69.098 68.868 -0.026 0.000 0.959 92 T HN 0.079 nan 8.240 nan 0.000 0.488 93 R N 0.460 120.973 120.500 0.021 0.000 3.863 93 R HA -0.167 4.168 4.340 -0.008 0.000 0.313 93 R C 0.890 177.292 176.300 0.169 0.000 1.202 93 R CA 0.885 57.023 56.100 0.062 0.000 0.852 93 R CB -2.419 27.928 30.300 0.079 0.000 1.292 93 R HN 0.719 nan 8.270 nan 0.000 0.519 94 A N -0.378 122.520 122.820 0.131 0.000 2.469 94 A HA 0.153 4.468 4.320 -0.008 0.000 0.245 94 A C 0.939 178.632 177.584 0.181 0.000 1.221 94 A CA 0.840 53.015 52.037 0.231 0.000 0.946 94 A CB 0.487 19.561 19.000 0.123 0.000 1.049 94 A HN 0.300 nan 8.150 nan 0.000 0.529 95 T N -2.602 111.969 114.554 0.027 0.000 3.630 95 T HA 0.329 4.675 4.350 -0.008 0.000 0.238 95 T C -1.838 172.763 174.700 -0.165 0.000 1.195 95 T CA -0.959 61.107 62.100 -0.057 0.000 1.433 95 T CB 0.842 69.667 68.868 -0.071 0.000 0.940 95 T HN 0.100 nan 8.240 nan 0.000 0.641 96 P HA 0.004 nan 4.420 nan 0.000 0.225 96 P C -0.223 176.886 177.300 -0.317 0.000 1.148 96 P CA 0.538 63.418 63.100 -0.366 0.000 0.779 96 P CB 0.204 31.531 31.700 -0.622 0.000 0.780 97 N N -0.344 118.200 118.700 -0.259 0.000 2.314 97 N HA 0.307 5.043 4.740 -0.008 0.000 0.304 97 N C -0.843 174.558 175.510 -0.181 0.000 1.073 97 N CA -0.615 52.294 53.050 -0.235 0.000 0.822 97 N CB 2.759 41.146 38.487 -0.168 0.000 1.280 97 N HN -0.248 nan 8.380 nan 0.000 0.489 98 V N 0.866 120.660 119.914 -0.201 0.000 2.547 98 V HA 0.387 4.502 4.120 -0.008 0.000 0.299 98 V C 0.225 176.350 176.094 0.051 0.000 1.040 98 V CA -0.626 61.616 62.300 -0.097 0.000 0.913 98 V CB 1.771 33.540 31.823 -0.090 0.000 0.992 98 V HN 0.586 nan 8.190 nan 0.000 0.449 99 S N 4.789 120.500 115.700 0.018 0.000 2.438 99 S HA 0.608 5.073 4.470 -0.008 0.000 0.293 99 S C -0.495 174.259 174.600 0.256 0.000 1.141 99 S CA -0.423 57.849 58.200 0.121 0.000 1.080 99 S CB 0.845 64.068 63.200 0.038 0.000 0.978 99 S HN 0.392 nan 8.310 nan 0.000 0.479 100 L N 3.392 124.811 121.223 0.326 0.000 2.360 100 L HA 0.485 4.820 4.340 -0.008 0.000 0.271 100 L C 0.165 177.282 176.870 0.411 0.000 1.057 100 L CA -0.112 54.944 54.840 0.359 0.000 0.803 100 L CB 0.722 42.903 42.059 0.203 0.000 1.207 100 L HN 0.626 nan 8.230 nan 0.000 0.445 101 H N 3.715 123.013 119.070 0.381 0.000 2.658 101 H HA 0.472 5.023 4.556 -0.008 0.000 0.337 101 H C -1.110 174.264 175.328 0.077 0.000 1.009 101 H CA -0.557 55.605 56.048 0.190 0.000 1.231 101 H CB 1.476 31.328 29.762 0.149 0.000 1.508 101 H HN 0.229 nan 8.280 nan 0.000 0.517 102 I N 6.891 127.537 120.570 0.126 0.000 2.412 102 I HA 0.195 4.360 4.170 -0.008 0.000 0.296 102 I C -1.591 174.592 176.117 0.110 0.000 0.987 102 I CA -2.601 58.772 61.300 0.121 0.000 1.180 102 I CB 1.773 39.804 38.000 0.052 0.000 1.340 102 I HN 0.456 nan 8.210 nan 0.000 0.455 103 P HA -0.038 nan 4.420 nan 0.000 0.249 103 P C 1.157 178.594 177.300 0.230 0.000 1.229 103 P CA 0.481 63.661 63.100 0.133 0.000 0.788 103 P CB 0.218 31.984 31.700 0.110 0.000 1.072 104 W N 2.081 123.455 121.300 0.124 0.000 2.304 104 W HA -0.140 4.516 4.660 -0.008 0.000 0.315 104 W C 0.996 177.575 176.519 0.100 0.000 1.233 104 W CA 1.249 58.658 57.345 0.107 0.000 1.261 104 W CB -1.794 27.745 29.460 0.132 0.000 1.150 104 W HN 0.123 nan 8.180 nan 0.000 0.494 105 D N -0.378 120.234 120.400 0.354 0.000 2.427 105 D HA 0.030 4.665 4.640 -0.008 0.000 0.224 105 D C 0.401 176.742 176.300 0.068 0.000 1.157 105 D CA 0.071 54.183 54.000 0.186 0.000 0.828 105 D CB -0.244 40.684 40.800 0.213 0.000 0.974 105 D HN 0.070 nan 8.370 nan 0.000 0.498 106 K N 1.144 121.596 120.400 0.086 0.000 2.448 106 K HA 0.339 4.654 4.320 -0.008 0.000 0.278 106 K C -0.378 176.221 176.600 -0.002 0.000 1.009 106 K CA 0.103 56.414 56.287 0.040 0.000 0.995 106 K CB 0.490 33.028 32.500 0.064 0.000 0.917 106 K HN 0.098 nan 8.250 nan 0.000 0.481 107 A N 3.218 126.031 122.820 -0.013 0.000 2.549 107 A HA 0.130 4.445 4.320 -0.008 0.000 0.291 107 A C -1.686 175.919 177.584 0.035 0.000 1.034 107 A CA -0.905 51.136 52.037 0.008 0.000 0.655 107 A CB 0.626 19.566 19.000 -0.100 0.000 1.299 107 A HN 0.813 nan 8.150 nan 0.000 0.427 108 D N 1.196 121.650 120.400 0.091 0.000 2.502 108 D HA 0.277 4.913 4.640 -0.008 0.000 0.249 108 D C -1.381 174.952 176.300 0.055 0.000 1.188 108 D CA -0.454 53.589 54.000 0.072 0.000 0.890 108 D CB 0.811 41.667 40.800 0.094 0.000 1.140 108 D HN 0.126 nan 8.370 nan 0.000 0.505 109 P HA -0.226 nan 4.420 nan 0.000 0.216 109 P C 0.896 178.201 177.300 0.007 0.000 1.157 109 P CA 1.714 64.798 63.100 -0.027 0.000 0.880 109 P CB 0.136 31.814 31.700 -0.035 0.000 0.791 110 K N -0.294 120.125 120.400 0.033 0.000 2.074 110 K HA -0.207 4.108 4.320 -0.008 0.000 0.209 110 K C 2.129 178.780 176.600 0.084 0.000 1.048 110 K CA 1.509 57.825 56.287 0.049 0.000 0.926 110 K CB -0.446 32.079 32.500 0.042 0.000 0.713 110 K HN 0.288 nan 8.250 nan 0.000 0.444 111 E N 0.810 121.081 120.200 0.118 0.000 2.106 111 E HA -0.123 4.222 4.350 -0.008 0.000 0.192 111 E C 2.109 178.877 176.600 0.279 0.000 0.984 111 E CA 0.668 57.178 56.400 0.184 0.000 0.806 111 E CB -0.002 29.849 29.700 0.252 0.000 0.750 111 E HN 0.228 nan 8.360 nan 0.000 0.458 112 L N 0.716 122.074 121.223 0.225 0.000 1.994 112 L HA -0.220 4.115 4.340 -0.008 0.000 0.208 112 L C 2.562 179.595 176.870 0.272 0.000 1.071 112 L CA 1.134 56.092 54.840 0.197 0.000 0.745 112 L CB -0.391 41.612 42.059 -0.094 0.000 0.892 112 L HN 0.018 nan 8.230 nan 0.000 0.431 113 K N 0.535 121.033 120.400 0.163 0.000 2.032 113 K HA -0.162 4.154 4.320 -0.008 0.000 0.209 113 K C 2.019 178.751 176.600 0.220 0.000 1.048 113 K CA 1.717 58.152 56.287 0.248 0.000 0.927 113 K CB -0.449 32.129 32.500 0.129 0.000 0.712 113 K HN 0.254 nan 8.250 nan 0.000 0.441 114 A N 0.486 123.401 122.820 0.158 0.000 1.877 114 A HA -0.161 4.154 4.320 -0.008 0.000 0.216 114 A C 2.202 179.860 177.584 0.123 0.000 1.186 114 A CA 1.933 54.038 52.037 0.113 0.000 0.620 114 A CB -0.602 18.447 19.000 0.081 0.000 0.822 114 A HN 0.301 nan 8.150 nan 0.000 0.443 115 R N 0.005 120.615 120.500 0.185 0.000 2.081 115 R HA -0.045 4.290 4.340 -0.008 0.000 0.235 115 R C 2.160 178.550 176.300 0.150 0.000 1.131 115 R CA 1.864 58.077 56.100 0.187 0.000 0.960 115 R CB -1.335 29.165 30.300 0.333 0.000 0.856 115 R HN 0.411 nan 8.270 nan 0.000 0.436 116 G N 0.153 109.073 108.800 0.200 0.000 2.421 116 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.216 116 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.216 116 G C 1.013 175.894 174.900 -0.032 0.000 1.171 116 G CA 0.928 46.044 45.100 0.027 0.000 0.775 116 G HN 0.325 nan 8.290 nan 0.000 0.543 117 D N 1.160 121.578 120.400 0.029 0.000 2.123 117 D HA -0.094 4.541 4.640 -0.008 0.000 0.196 117 D C 2.797 179.081 176.300 -0.027 0.000 0.992 117 D CA 1.330 55.327 54.000 -0.005 0.000 0.833 117 D CB -0.490 40.326 40.800 0.028 0.000 0.954 117 D HN 0.314 nan 8.370 nan 0.000 0.455 118 A N 0.335 123.152 122.820 -0.004 0.000 1.933 118 A HA -0.086 4.229 4.320 -0.008 0.000 0.218 118 A C 2.255 179.805 177.584 -0.057 0.000 1.175 118 A CA 0.876 52.902 52.037 -0.019 0.000 0.628 118 A CB -0.548 18.457 19.000 0.007 0.000 0.814 118 A HN 0.240 nan 8.150 nan 0.000 0.444 119 L N -1.436 119.751 121.223 -0.060 0.000 2.567 119 L HA 0.240 4.576 4.340 -0.008 0.000 0.225 119 L C 1.471 178.247 176.870 -0.157 0.000 1.119 119 L CA 0.470 55.251 54.840 -0.100 0.000 0.871 119 L CB -0.047 41.975 42.059 -0.062 0.000 1.036 119 L HN 0.551 nan 8.230 nan 0.000 0.459 120 G N 1.040 109.749 108.800 -0.151 0.000 2.182 120 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.248 120 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.248 120 G C -0.187 174.589 174.900 -0.207 0.000 1.042 120 G CA -0.137 44.857 45.100 -0.176 0.000 0.775 120 G HN 0.215 nan 8.290 nan 0.000 0.501 121 L N -0.315 120.770 121.223 -0.231 0.000 2.362 121 L HA 0.808 5.143 4.340 -0.008 0.000 0.271 121 L C 0.979 177.570 176.870 -0.465 0.000 1.002 121 L CA -0.579 54.064 54.840 -0.329 0.000 0.818 121 L CB 1.991 43.850 42.059 -0.334 0.000 1.298 121 L HN 0.233 nan 8.230 nan 0.000 0.420 122 G N 0.738 109.248 108.800 -0.485 0.000 2.753 122 G HA2 0.727 4.682 3.960 -0.008 0.000 0.285 122 G HA3 0.727 4.682 3.960 -0.008 0.000 0.285 122 G C -1.464 172.989 174.900 -0.745 0.000 1.344 122 G CA -0.382 44.423 45.100 -0.492 0.000 1.050 122 G HN 0.272 nan 8.290 nan 0.000 0.532 123 F N -0.123 119.798 119.950 -0.048 0.000 2.518 123 F HA 0.367 4.889 4.527 -0.008 0.000 0.323 123 F C 0.352 176.121 175.800 -0.052 0.000 1.129 123 F CA -0.888 57.091 58.000 -0.034 0.000 0.920 123 F CB 2.175 41.170 39.000 -0.009 0.000 1.160 123 F HN 0.354 nan 8.300 nan 0.000 0.440 124 D N 1.181 121.652 120.400 0.119 0.000 2.475 124 D HA 0.517 5.152 4.640 -0.008 0.000 0.286 124 D C -0.067 176.265 176.300 0.054 0.000 1.205 124 D CA -0.256 53.777 54.000 0.055 0.000 1.092 124 D CB 1.338 42.170 40.800 0.052 0.000 1.147 124 D HN 0.617 nan 8.370 nan 0.000 0.575 125 A N 0.653 123.508 122.820 0.058 0.000 2.561 125 A HA 0.128 4.444 4.320 -0.008 0.000 0.234 125 A C 0.602 178.241 177.584 0.093 0.000 1.055 125 A CA 0.140 52.200 52.037 0.039 0.000 0.756 125 A CB 0.027 19.141 19.000 0.191 0.000 0.986 125 A HN 0.410 nan 8.150 nan 0.000 0.505 126 M N 2.111 121.741 119.600 0.050 0.000 2.241 126 M HA 0.201 4.676 4.480 -0.008 0.000 0.335 126 M C 0.061 176.397 176.300 0.059 0.000 1.122 126 M CA 0.162 55.510 55.300 0.080 0.000 1.164 126 M CB 0.185 32.844 32.600 0.099 0.000 1.459 126 M HN 0.664 nan 8.290 nan 0.000 0.461 127 N N 0.945 119.623 118.700 -0.037 0.000 2.399 127 N HA 0.302 5.037 4.740 -0.008 0.000 0.284 127 N C -0.890 174.399 175.510 -0.369 0.000 1.025 127 N CA -0.203 52.701 53.050 -0.243 0.000 0.885 127 N CB 1.794 39.962 38.487 -0.533 0.000 1.339 127 N HN 0.630 nan 8.380 nan 0.000 0.487 128 S N 1.608 117.215 115.700 -0.154 0.000 2.652 128 S HA 0.363 4.828 4.470 -0.008 0.000 0.270 128 S C -0.012 174.636 174.600 0.080 0.000 1.243 128 S CA -0.700 57.508 58.200 0.013 0.000 0.999 128 S CB 1.597 64.826 63.200 0.049 0.000 0.973 128 S HN 0.557 nan 8.310 nan 0.000 0.544 129 N N 0.626 119.399 118.700 0.121 0.000 2.609 129 N HA 0.252 4.987 4.740 -0.008 0.000 0.268 129 N C -0.711 174.410 175.510 -0.647 0.000 1.106 129 N CA -0.383 52.393 53.050 -0.457 0.000 0.823 129 N CB 1.386 39.421 38.487 -0.754 0.000 1.263 129 N HN 0.847 nan 8.380 nan 0.000 0.533 130 T N 0.116 114.331 114.554 -0.565 0.000 3.380 130 T HA 0.225 4.570 4.350 -0.008 0.000 0.289 130 T C 0.421 174.783 174.700 -0.563 0.000 1.012 130 T CA -0.481 61.140 62.100 -0.799 0.000 0.944 130 T CB -1.216 67.039 68.868 -1.022 0.000 1.172 130 T HN 0.276 nan 8.240 nan 0.000 0.502 131 F N 0.439 120.260 119.950 -0.215 0.000 2.661 131 F HA 0.659 5.181 4.527 -0.009 0.000 0.306 131 F C 0.151 175.966 175.800 0.024 0.000 1.094 131 F CA -1.082 56.830 58.000 -0.147 0.000 1.254 131 F CB -0.197 38.662 39.000 -0.235 0.000 1.040 131 F HN 0.301 nan 8.300 nan 0.000 0.562 132 S N -1.259 114.427 115.700 -0.024 0.000 2.570 132 S HA 0.492 4.957 4.470 -0.008 0.000 0.270 132 S C -1.736 172.894 174.600 0.051 0.000 1.149 132 S CA -0.940 57.297 58.200 0.061 0.000 0.837 132 S CB 2.108 65.342 63.200 0.056 0.000 1.124 132 S HN 0.014 nan 8.310 nan 0.000 0.465 133 D N 1.223 121.632 120.400 0.014 0.000 2.177 133 D HA 0.692 5.327 4.640 -0.008 0.000 0.247 133 D C -0.035 176.233 176.300 -0.053 0.000 1.063 133 D CA -0.006 53.950 54.000 -0.073 0.000 0.867 133 D CB 1.736 42.474 40.800 -0.103 0.000 1.168 133 D HN 0.858 nan 8.370 nan 0.000 0.445 134 A N 2.851 125.622 122.820 -0.082 0.000 2.306 134 A HA 0.647 4.962 4.320 -0.008 0.000 0.330 134 A C -2.376 175.178 177.584 -0.050 0.000 1.146 134 A CA -1.446 50.566 52.037 -0.042 0.000 0.827 134 A CB 0.383 19.360 19.000 -0.040 0.000 1.178 134 A HN 0.315 nan 8.150 nan 0.000 0.490 135 P HA 0.266 nan 4.420 nan 0.000 0.264 135 P C 1.034 178.310 177.300 -0.040 0.000 1.183 135 P CA 1.967 65.050 63.100 -0.027 0.000 0.763 135 P CB 0.604 32.300 31.700 -0.007 0.000 0.807 136 G N 1.643 110.411 108.800 -0.053 0.000 2.234 136 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.260 136 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.260 136 G C 0.389 175.234 174.900 -0.092 0.000 0.987 136 G CA 0.043 45.105 45.100 -0.062 0.000 0.625 136 G HN 0.668 nan 8.290 nan 0.000 0.532 137 Q N 0.509 120.241 119.800 -0.113 0.000 2.283 137 Q HA 0.436 4.771 4.340 -0.008 0.000 0.301 137 Q C 1.804 177.678 176.000 -0.209 0.000 1.063 137 Q CA 0.735 56.440 55.803 -0.163 0.000 0.952 137 Q CB 0.600 29.209 28.738 -0.215 0.000 1.166 137 Q HN 0.802 nan 8.270 nan 0.000 0.381 138 A N 5.381 128.051 122.820 -0.249 0.000 1.898 138 A HA -0.084 4.231 4.320 -0.008 0.000 0.216 138 A C 0.210 177.418 177.584 -0.628 0.000 1.181 138 A CA 1.078 52.862 52.037 -0.421 0.000 0.620 138 A CB -0.007 18.714 19.000 -0.465 0.000 0.819 138 A HN 0.811 nan 8.150 nan 0.000 0.442 139 H N -0.839 118.103 119.070 -0.212 0.000 2.538 139 H HA 0.435 4.987 4.556 -0.007 0.000 0.353 139 H C -0.723 174.362 175.328 -0.404 0.000 1.109 139 H CA -0.501 55.398 56.048 -0.250 0.000 1.192 139 H CB 1.562 31.185 29.762 -0.231 0.000 1.555 139 H HN 0.238 nan 8.280 nan 0.000 0.518 140 S N 1.618 117.212 115.700 -0.177 0.000 2.584 140 S HA 0.105 4.571 4.470 -0.008 0.000 0.273 140 S C 0.022 174.532 174.600 -0.150 0.000 1.311 140 S CA -0.420 57.645 58.200 -0.224 0.000 1.034 140 S CB 0.258 63.408 63.200 -0.083 0.000 0.939 140 S HN 0.443 nan 8.310 nan 0.000 0.513 141 Y N 2.830 123.131 120.300 0.002 0.000 2.532 141 Y HA 0.303 4.847 4.550 -0.009 0.000 0.283 141 Y C 1.787 177.699 175.900 0.020 0.000 1.181 141 Y CA -0.526 57.596 58.100 0.037 0.000 1.256 141 Y CB -0.539 37.910 38.460 -0.018 0.000 1.112 141 Y HN 0.731 nan 8.280 nan 0.000 0.521 142 K N 0.003 120.431 120.400 0.048 0.000 2.044 142 K HA -0.217 4.099 4.320 -0.008 0.000 0.210 142 K C 0.260 176.697 176.600 -0.272 0.000 1.049 142 K CA 1.891 58.055 56.287 -0.206 0.000 0.927 142 K CB -0.161 32.053 32.500 -0.476 0.000 0.713 142 K HN 0.306 nan 8.250 nan 0.000 0.443 143 Y N -0.192 120.217 120.300 0.181 0.000 2.625 143 Y HA 0.344 4.890 4.550 -0.006 0.000 0.285 143 Y C 0.598 176.490 175.900 -0.014 0.000 1.168 143 Y CA 0.136 58.254 58.100 0.030 0.000 1.250 143 Y CB 1.004 39.397 38.460 -0.111 0.000 1.130 143 Y HN 0.306 nan 8.280 nan 0.000 0.526 144 G N -0.653 108.304 108.800 0.262 0.000 2.354 144 G HA2 0.205 4.160 3.960 -0.008 0.000 0.582 144 G HA3 0.205 4.160 3.960 -0.008 0.000 0.582 144 G C -0.017 175.083 174.900 0.333 0.000 1.316 144 G CA -0.236 44.992 45.100 0.214 0.000 0.995 144 G HN 0.294 nan 8.290 nan 0.000 0.573 145 S N -1.323 114.456 115.700 0.132 0.000 4.163 145 S HA 0.349 4.814 4.470 -0.008 0.000 0.164 145 S C 2.009 176.633 174.600 0.040 0.000 0.896 145 S CA 0.579 58.763 58.200 -0.027 0.000 1.125 145 S CB -0.216 62.633 63.200 -0.586 0.000 1.698 145 S HN 0.889 nan 8.310 nan 0.000 0.817 146 L N 2.808 124.019 121.223 -0.019 0.000 2.265 146 L HA 0.054 4.389 4.340 -0.008 0.000 0.215 146 L C 2.120 179.046 176.870 0.093 0.000 1.117 146 L CA 1.506 56.352 54.840 0.009 0.000 0.782 146 L CB -0.477 41.555 42.059 -0.045 0.000 0.914 146 L HN 0.705 nan 8.230 nan 0.000 0.441 147 S N -3.068 112.729 115.700 0.162 0.000 2.602 147 S HA 0.057 4.522 4.470 -0.008 0.000 0.240 147 S C 0.632 175.326 174.600 0.157 0.000 0.992 147 S CA -0.630 57.676 58.200 0.176 0.000 0.971 147 S CB -0.329 62.997 63.200 0.210 0.000 0.855 147 S HN 0.289 nan 8.310 nan 0.000 0.481 148 H N 2.693 121.812 119.070 0.082 0.000 2.871 148 H HA 0.083 4.634 4.556 -0.007 0.000 0.355 148 H C 1.639 177.002 175.328 0.059 0.000 1.092 148 H CA 1.629 57.732 56.048 0.092 0.000 1.420 148 H CB 1.560 31.390 29.762 0.113 0.000 1.400 148 H HN 0.458 nan 8.280 nan 0.000 0.604 149 T N 0.955 115.577 114.554 0.114 0.000 2.915 149 T HA -0.158 4.187 4.350 -0.008 0.000 0.269 149 T C 0.939 175.761 174.700 0.203 0.000 1.071 149 T CA 0.590 62.761 62.100 0.119 0.000 1.132 149 T CB -0.087 68.786 68.868 0.007 0.000 0.878 149 T HN 0.418 nan 8.240 nan 0.000 0.479 150 N N 1.194 120.152 118.700 0.431 0.000 2.411 150 N HA 0.521 5.256 4.740 -0.008 0.000 0.259 150 N C 1.141 176.643 175.510 -0.012 0.000 1.103 150 N CA 0.364 53.485 53.050 0.119 0.000 0.954 150 N CB 1.001 39.470 38.487 -0.030 0.000 1.085 150 N HN 0.250 nan 8.380 nan 0.000 0.485 151 A N 4.133 126.934 122.820 -0.031 0.000 1.892 151 A HA -0.193 4.122 4.320 -0.008 0.000 0.218 151 A C 2.120 179.634 177.584 -0.116 0.000 1.188 151 A CA 2.091 54.097 52.037 -0.051 0.000 0.631 151 A CB -1.248 17.729 19.000 -0.039 0.000 0.822 151 A HN 0.775 nan 8.150 nan 0.000 0.447 152 A N -1.255 121.441 122.820 -0.206 0.000 1.940 152 A HA -0.097 4.218 4.320 -0.008 0.000 0.219 152 A C 2.283 179.609 177.584 -0.431 0.000 1.176 152 A CA 2.331 54.175 52.037 -0.323 0.000 0.631 152 A CB -1.221 17.498 19.000 -0.468 0.000 0.814 152 A HN 0.465 nan 8.150 nan 0.000 0.446 153 T N -0.432 113.825 114.554 -0.495 0.000 2.821 153 T HA -0.103 4.242 4.350 -0.008 0.000 0.267 153 T C 2.040 176.707 174.700 -0.056 0.000 1.046 153 T CA 1.361 63.262 62.100 -0.332 0.000 1.139 153 T CB -0.203 68.341 68.868 -0.539 0.000 0.871 153 T HN 0.519 nan 8.240 nan 0.000 0.454 154 R N 1.073 121.545 120.500 -0.047 0.000 2.075 154 R HA 0.065 4.400 4.340 -0.008 0.000 0.232 154 R C 2.873 179.171 176.300 -0.003 0.000 1.126 154 R CA 1.253 57.358 56.100 0.008 0.000 0.963 154 R CB -0.529 29.776 30.300 0.008 0.000 0.858 154 R HN 0.357 nan 8.270 nan 0.000 0.435 155 A N 1.286 124.090 122.820 -0.027 0.000 1.908 155 A HA -0.264 4.051 4.320 -0.008 0.000 0.218 155 A C 2.144 179.741 177.584 0.022 0.000 1.181 155 A CA 1.540 53.568 52.037 -0.014 0.000 0.627 155 A CB -0.573 18.411 19.000 -0.027 0.000 0.818 155 A HN 0.406 nan 8.150 nan 0.000 0.445 156 Q N -0.564 119.265 119.800 0.048 0.000 2.084 156 Q HA -0.136 4.199 4.340 -0.008 0.000 0.202 156 Q C 2.155 178.251 176.000 0.160 0.000 0.978 156 Q CA 1.647 57.517 55.803 0.112 0.000 0.844 156 Q CB -0.338 28.492 28.738 0.154 0.000 0.898 156 Q HN 0.600 nan 8.270 nan 0.000 0.426 157 A N -0.083 122.835 122.820 0.163 0.000 1.930 157 A HA -0.097 4.218 4.320 -0.008 0.000 0.217 157 A C 2.185 179.804 177.584 0.057 0.000 1.175 157 A CA 1.333 53.430 52.037 0.100 0.000 0.627 157 A CB -0.567 18.410 19.000 -0.038 0.000 0.815 157 A HN 0.302 nan 8.150 nan 0.000 0.443 158 V N 0.079 120.005 119.914 0.020 0.000 2.307 158 V HA -0.220 3.896 4.120 -0.008 0.000 0.245 158 V C 2.631 178.720 176.094 -0.007 0.000 1.045 158 V CA 2.371 64.662 62.300 -0.016 0.000 1.024 158 V CB -0.632 31.171 31.823 -0.034 0.000 0.651 158 V HN 0.699 nan 8.190 nan 0.000 0.449 159 E N -0.002 120.209 120.200 0.019 0.000 2.110 159 E HA -0.263 4.082 4.350 -0.008 0.000 0.193 159 E C 2.211 178.824 176.600 0.022 0.000 0.988 159 E CA 1.721 58.127 56.400 0.011 0.000 0.804 159 E CB -0.535 29.181 29.700 0.027 0.000 0.745 159 E HN 0.747 nan 8.360 nan 0.000 0.458 160 H N 0.015 119.078 119.070 -0.011 0.000 2.353 160 H HA -0.072 4.479 4.556 -0.008 0.000 0.300 160 H C 1.643 176.946 175.328 -0.041 0.000 1.090 160 H CA 1.602 57.641 56.048 -0.016 0.000 1.327 160 H CB 0.083 29.850 29.762 0.007 0.000 1.383 160 H HN 0.194 nan 8.280 nan 0.000 0.508 161 N N 0.707 119.329 118.700 -0.131 0.000 2.142 161 N HA -0.112 4.623 4.740 -0.008 0.000 0.186 161 N C 2.345 177.743 175.510 -0.187 0.000 1.023 161 N CA 0.876 53.817 53.050 -0.182 0.000 0.852 161 N CB -0.053 38.388 38.487 -0.076 0.000 0.998 161 N HN 0.382 nan 8.380 nan 0.000 0.424 162 L N 1.249 122.385 121.223 -0.146 0.000 2.083 162 L HA -0.136 4.199 4.340 -0.008 0.000 0.209 162 L C 2.455 179.218 176.870 -0.178 0.000 1.083 162 L CA 1.047 55.792 54.840 -0.158 0.000 0.752 162 L CB -0.368 41.618 42.059 -0.121 0.000 0.899 162 L HN 0.243 nan 8.230 nan 0.000 0.433 163 E N -0.274 119.821 120.200 -0.174 0.000 2.150 163 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 163 E C 2.297 178.786 176.600 -0.186 0.000 0.985 163 E CA 1.344 57.647 56.400 -0.162 0.000 0.814 163 E CB 0.043 29.663 29.700 -0.133 0.000 0.752 163 E HN 0.539 nan 8.360 nan 0.000 0.466 164 C N 0.369 119.517 119.300 -0.252 0.000 2.435 164 C HA -0.037 4.418 4.460 -0.008 0.000 0.279 164 C C 2.495 177.435 174.990 -0.083 0.000 1.321 164 C CA 0.247 59.154 59.018 -0.185 0.000 1.752 164 C CB -0.765 26.840 27.740 -0.224 0.000 1.959 164 C HN 0.496 nan 8.230 nan 0.000 0.500 165 I N 0.631 121.105 120.570 -0.161 0.000 2.252 165 I HA -0.143 4.022 4.170 -0.008 0.000 0.245 165 I C 2.576 178.502 176.117 -0.319 0.000 1.102 165 I CA 1.230 62.331 61.300 -0.332 0.000 1.385 165 I CB -0.539 37.130 38.000 -0.550 0.000 1.064 165 I HN 0.311 nan 8.210 nan 0.000 0.414 166 E N 0.996 121.057 120.200 -0.231 0.000 2.051 166 E HA -0.189 4.156 4.350 -0.008 0.000 0.192 166 E C 2.275 178.818 176.600 -0.095 0.000 0.991 166 E CA 1.357 57.655 56.400 -0.171 0.000 0.799 166 E CB -0.272 29.346 29.700 -0.136 0.000 0.748 166 E HN 0.519 nan 8.360 nan 0.000 0.449 167 I N 0.629 121.156 120.570 -0.072 0.000 2.179 167 I HA -0.204 3.961 4.170 -0.008 0.000 0.242 167 I C 2.506 178.618 176.117 -0.009 0.000 1.088 167 I CA 1.351 62.622 61.300 -0.050 0.000 1.357 167 I CB -0.646 37.318 38.000 -0.059 0.000 1.051 167 I HN 0.129 nan 8.210 nan 0.000 0.409 168 G N 0.968 109.821 108.800 0.088 0.000 2.440 168 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.218 168 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.218 168 G C 1.715 176.806 174.900 0.318 0.000 1.154 168 G CA 0.650 45.903 45.100 0.254 0.000 0.767 168 G HN 0.329 nan 8.290 nan 0.000 0.552 169 K N 0.619 121.181 120.400 0.271 0.000 2.103 169 K HA -0.002 4.314 4.320 -0.008 0.000 0.207 169 K C 2.868 179.530 176.600 0.103 0.000 1.048 169 K CA 1.019 57.427 56.287 0.202 0.000 0.930 169 K CB -0.211 32.263 32.500 -0.044 0.000 0.716 169 K HN 0.295 nan 8.250 nan 0.000 0.444 170 A N 1.736 124.579 122.820 0.037 0.000 2.014 170 A HA -0.076 4.239 4.320 -0.008 0.000 0.218 170 A C 1.993 179.583 177.584 0.010 0.000 1.163 170 A CA 1.061 53.104 52.037 0.010 0.000 0.652 170 A CB -0.533 18.456 19.000 -0.018 0.000 0.808 170 A HN 0.473 nan 8.150 nan 0.000 0.449 171 I N -5.771 114.792 120.570 -0.012 0.000 3.956 171 I HA 0.509 4.674 4.170 -0.008 0.000 0.333 171 I C 1.093 177.276 176.117 0.110 0.000 1.302 171 I CA 0.634 61.909 61.300 -0.042 0.000 1.122 171 I CB 0.299 38.057 38.000 -0.404 0.000 1.013 171 I HN 0.314 nan 8.210 nan 0.000 0.405 172 G N 1.527 110.397 108.800 0.117 0.000 2.163 172 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.213 172 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.213 172 G C 0.277 175.227 174.900 0.083 0.000 0.991 172 G CA 0.219 45.394 45.100 0.125 0.000 0.653 172 G HN 0.542 nan 8.290 nan 0.000 0.518 173 S N -0.281 115.463 115.700 0.072 0.000 2.592 173 S HA 0.623 5.088 4.470 -0.008 0.000 0.271 173 S C 0.873 175.187 174.600 -0.478 0.000 1.326 173 S CA 0.134 58.267 58.200 -0.111 0.000 1.024 173 S CB 0.790 63.952 63.200 -0.065 0.000 0.921 173 S HN 0.177 nan 8.310 nan 0.000 0.527 174 K N 1.610 121.485 120.400 -0.875 0.000 2.706 174 K HA 0.491 4.806 4.320 -0.008 0.000 0.203 174 K C -0.626 174.961 176.600 -1.689 0.000 1.102 174 K CA -0.044 55.359 56.287 -1.474 0.000 1.058 174 K CB 0.657 32.774 32.500 -0.638 0.000 0.779 174 K HN 0.621 nan 8.250 nan 0.000 0.483 175 A N 0.658 122.457 122.820 -1.701 0.000 2.599 175 A HA 0.600 4.915 4.320 -0.008 0.000 0.294 175 A C -2.174 175.157 177.584 -0.423 0.000 1.055 175 A CA -0.763 50.733 52.037 -0.902 0.000 0.683 175 A CB 1.146 19.768 19.000 -0.630 0.000 1.278 175 A HN 0.102 nan 8.150 nan 0.000 0.412 176 L N 0.964 122.106 121.223 -0.134 0.000 2.349 176 L HA 0.791 5.127 4.340 -0.008 0.000 0.278 176 L C -0.470 176.422 176.870 0.036 0.000 0.996 176 L CA 0.268 55.143 54.840 0.057 0.000 0.825 176 L CB 2.001 44.156 42.059 0.160 0.000 1.243 176 L HN 0.651 nan 8.230 nan 0.000 0.412 177 T N 4.641 119.280 114.554 0.141 0.000 2.767 177 T HA 0.565 4.910 4.350 -0.008 0.000 0.284 177 T C -0.594 174.212 174.700 0.177 0.000 0.973 177 T CA -0.296 61.946 62.100 0.235 0.000 0.996 177 T CB 1.190 70.238 68.868 0.300 0.000 0.927 177 T HN 0.366 nan 8.240 nan 0.000 0.456 178 V N 4.614 124.645 119.914 0.195 0.000 2.334 178 V HA 0.444 4.560 4.120 -0.008 0.000 0.281 178 V C -0.907 175.343 176.094 0.260 0.000 1.016 178 V CA -0.956 61.455 62.300 0.185 0.000 0.832 178 V CB 0.857 32.760 31.823 0.133 0.000 0.999 178 V HN 0.911 nan 8.190 nan 0.000 0.439 179 W N 8.502 129.877 121.300 0.125 0.000 2.538 179 W HA 0.802 5.458 4.660 -0.007 0.000 0.322 179 W C -0.795 175.810 176.519 0.144 0.000 1.028 179 W CA -0.942 56.467 57.345 0.105 0.000 1.228 179 W CB 1.297 30.800 29.460 0.071 0.000 1.356 179 W HN 0.592 nan 8.180 nan 0.000 0.452 180 I N 2.914 122.933 120.570 -0.918 0.000 2.892 180 I HA 0.795 4.960 4.170 -0.008 0.000 0.306 180 I C 0.817 176.206 176.117 -1.214 0.000 1.078 180 I CA -1.172 59.618 61.300 -0.849 0.000 1.032 180 I CB 2.207 40.018 38.000 -0.315 0.000 1.229 180 I HN 0.642 nan 8.210 nan 0.000 0.435 181 G N 1.581 109.871 108.800 -0.850 0.000 2.985 181 G HA2 0.033 3.988 3.960 -0.008 0.000 0.209 181 G HA3 0.033 3.988 3.960 -0.008 0.000 0.209 181 G C 0.021 174.743 174.900 -0.296 0.000 1.165 181 G CA -0.147 44.609 45.100 -0.573 0.000 0.776 181 G HN 0.738 nan 8.290 nan 0.000 0.541 182 D N 0.916 121.171 120.400 -0.241 0.000 2.752 182 D HA 0.399 5.034 4.640 -0.008 0.000 0.225 182 D C 0.935 177.177 176.300 -0.097 0.000 1.104 182 D CA 1.809 55.742 54.000 -0.112 0.000 0.832 182 D CB 0.775 41.540 40.800 -0.058 0.000 1.161 182 D HN 0.372 nan 8.370 nan 0.000 0.505 183 G N 0.164 108.944 108.800 -0.034 0.000 2.356 183 G HA2 0.514 4.469 3.960 -0.008 0.000 0.281 183 G HA3 0.514 4.469 3.960 -0.008 0.000 0.281 183 G C -1.359 173.584 174.900 0.071 0.000 1.246 183 G CA -0.186 44.911 45.100 -0.005 0.000 0.889 183 G HN 0.723 nan 8.290 nan 0.000 0.486 184 S N -1.232 114.540 115.700 0.120 0.000 2.595 184 S HA 0.657 5.122 4.470 -0.008 0.000 0.281 184 S C -0.329 174.388 174.600 0.196 0.000 1.117 184 S CA -0.748 57.578 58.200 0.209 0.000 0.873 184 S CB 2.254 65.648 63.200 0.322 0.000 1.108 184 S HN 0.409 nan 8.310 nan 0.000 0.477 185 N N -0.486 118.304 118.700 0.149 0.000 2.220 185 N HA 0.412 5.147 4.740 -0.008 0.000 0.195 185 N C -1.425 173.802 175.510 -0.472 0.000 1.123 185 N CA 0.204 53.183 53.050 -0.118 0.000 0.874 185 N CB 0.050 38.383 38.487 -0.256 0.000 0.995 185 N HN 0.596 nan 8.380 nan 0.000 0.498 186 F N 0.043 120.070 119.950 0.127 0.000 2.569 186 F HA 0.449 4.970 4.527 -0.009 0.000 0.312 186 F C -2.281 173.318 175.800 -0.334 0.000 1.109 186 F CA -2.472 55.463 58.000 -0.108 0.000 0.919 186 F CB 1.945 40.912 39.000 -0.055 0.000 1.211 186 F HN -0.293 nan 8.300 nan 0.000 0.446 187 P HA 0.208 nan 4.420 nan 0.000 0.265 187 P C 0.723 177.918 177.300 -0.174 0.000 1.193 187 P CA 1.232 63.956 63.100 -0.625 0.000 0.765 187 P CB 0.731 32.101 31.700 -0.550 0.000 0.823 188 G N 2.184 110.909 108.800 -0.125 0.000 2.320 188 G HA2 -0.366 3.589 3.960 -0.008 0.000 0.242 188 G HA3 -0.366 3.589 3.960 -0.008 0.000 0.242 188 G C 1.288 176.150 174.900 -0.063 0.000 1.033 188 G CA 0.516 45.551 45.100 -0.109 0.000 0.620 188 G HN 0.568 nan 8.290 nan 0.000 0.517 189 Q N 0.667 120.476 119.800 0.015 0.000 2.112 189 Q HA 0.049 4.384 4.340 -0.008 0.000 0.206 189 Q C 0.976 176.985 176.000 0.015 0.000 0.987 189 Q CA 1.850 57.681 55.803 0.047 0.000 0.858 189 Q CB -0.098 28.749 28.738 0.181 0.000 0.905 189 Q HN 0.580 nan 8.270 nan 0.000 0.420 190 S N 0.492 116.211 115.700 0.032 0.000 2.566 190 S HA 0.312 4.777 4.470 -0.008 0.000 0.298 190 S C -0.859 173.681 174.600 -0.100 0.000 1.083 190 S CA -0.925 57.284 58.200 0.015 0.000 0.978 190 S CB 1.562 64.837 63.200 0.124 0.000 1.073 190 S HN 0.317 nan 8.310 nan 0.000 0.491 191 N N 1.482 120.143 118.700 -0.064 0.000 2.439 191 N HA 0.174 4.909 4.740 -0.008 0.000 0.249 191 N C 0.266 175.792 175.510 0.027 0.000 1.003 191 N CA -0.334 52.648 53.050 -0.113 0.000 0.942 191 N CB 0.156 38.614 38.487 -0.048 0.000 1.115 191 N HN 0.376 nan 8.380 nan 0.000 0.505 192 F N 2.100 122.075 119.950 0.042 0.000 2.063 192 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 192 F C 2.460 178.293 175.800 0.054 0.000 1.109 192 F CA 1.291 59.304 58.000 0.021 0.000 1.212 192 F CB -1.272 37.719 39.000 -0.014 0.000 0.973 192 F HN 0.421 nan 8.300 nan 0.000 0.480 193 T N 0.007 114.717 114.554 0.259 0.000 2.737 193 T HA -0.137 4.208 4.350 -0.008 0.000 0.265 193 T C 2.130 176.941 174.700 0.185 0.000 1.038 193 T CA 1.324 63.553 62.100 0.215 0.000 1.144 193 T CB -0.225 68.731 68.868 0.146 0.000 0.866 193 T HN 0.176 nan 8.240 nan 0.000 0.434 194 R N 0.958 121.530 120.500 0.121 0.000 2.096 194 R HA 0.024 4.359 4.340 -0.008 0.000 0.235 194 R C 2.809 179.177 176.300 0.114 0.000 1.127 194 R CA 1.245 57.398 56.100 0.088 0.000 0.968 194 R CB -0.500 29.828 30.300 0.048 0.000 0.861 194 R HN 0.361 nan 8.270 nan 0.000 0.440 195 A N 0.853 123.760 122.820 0.145 0.000 1.902 195 A HA -0.196 4.119 4.320 -0.008 0.000 0.217 195 A C 1.910 179.636 177.584 0.237 0.000 1.181 195 A CA 1.123 53.258 52.037 0.162 0.000 0.623 195 A CB -0.564 18.532 19.000 0.160 0.000 0.818 195 A HN 0.325 nan 8.150 nan 0.000 0.443 196 F N 1.013 121.001 119.950 0.064 0.000 2.206 196 F HA -0.040 4.481 4.527 -0.011 0.000 0.298 196 F C 2.094 177.957 175.800 0.106 0.000 1.090 196 F CA 1.583 59.616 58.000 0.054 0.000 1.323 196 F CB -0.421 38.583 39.000 0.007 0.000 1.028 196 F HN 0.389 nan 8.300 nan 0.000 0.492 197 E N -0.213 120.017 120.200 0.050 0.000 2.072 197 E HA -0.195 4.150 4.350 -0.008 0.000 0.191 197 E C 2.320 178.895 176.600 -0.042 0.000 0.985 197 E CA 1.061 57.417 56.400 -0.072 0.000 0.801 197 E CB -0.159 29.533 29.700 -0.012 0.000 0.750 197 E HN 0.412 nan 8.360 nan 0.000 0.452 198 R N -0.085 120.437 120.500 0.037 0.000 2.075 198 R HA -0.155 4.180 4.340 -0.008 0.000 0.232 198 R C 2.334 178.662 176.300 0.047 0.000 1.126 198 R CA 1.338 57.462 56.100 0.040 0.000 0.963 198 R CB -0.406 29.937 30.300 0.073 0.000 0.858 198 R HN 0.278 nan 8.270 nan 0.000 0.435 199 Y N 1.691 121.972 120.300 -0.032 0.000 2.145 199 Y HA -0.178 4.366 4.550 -0.009 0.000 0.286 199 Y C 1.977 177.813 175.900 -0.107 0.000 1.145 199 Y CA 1.427 59.509 58.100 -0.031 0.000 1.148 199 Y CB -0.308 38.187 38.460 0.058 0.000 0.981 199 Y HN -0.073 nan 8.280 nan 0.000 0.507 200 L N -0.719 120.460 121.223 -0.074 0.000 2.042 200 L HA -0.251 4.084 4.340 -0.008 0.000 0.210 200 L C 2.844 179.581 176.870 -0.220 0.000 1.076 200 L CA 1.743 56.447 54.840 -0.228 0.000 0.749 200 L CB -0.840 41.004 42.059 -0.360 0.000 0.893 200 L HN 0.279 nan 8.230 nan 0.000 0.432 201 S N -0.536 115.066 115.700 -0.163 0.000 2.383 201 S HA -0.139 4.326 4.470 -0.008 0.000 0.227 201 S C 2.090 176.608 174.600 -0.136 0.000 1.026 201 S CA 1.146 59.268 58.200 -0.129 0.000 0.981 201 S CB -0.030 63.117 63.200 -0.087 0.000 0.818 201 S HN 0.435 nan 8.310 nan 0.000 0.472 202 A N 1.796 124.520 122.820 -0.160 0.000 1.898 202 A HA 0.043 4.359 4.320 -0.008 0.000 0.216 202 A C 2.248 179.707 177.584 -0.208 0.000 1.181 202 A CA 1.461 53.400 52.037 -0.163 0.000 0.620 202 A CB -0.567 18.338 19.000 -0.159 0.000 0.819 202 A HN 0.538 nan 8.150 nan 0.000 0.442 203 M N -0.319 119.080 119.600 -0.335 0.000 2.279 203 M HA -0.096 4.380 4.480 -0.008 0.000 0.264 203 M C 2.432 178.653 176.300 -0.130 0.000 1.062 203 M CA 1.370 56.495 55.300 -0.292 0.000 1.099 203 M CB -1.346 30.987 32.600 -0.445 0.000 1.394 203 M HN 0.511 nan 8.290 nan 0.000 0.426 204 A N 0.161 122.898 122.820 -0.139 0.000 1.933 204 A HA -0.168 4.147 4.320 -0.008 0.000 0.218 204 A C 2.071 179.642 177.584 -0.022 0.000 1.175 204 A CA 1.557 53.539 52.037 -0.091 0.000 0.628 204 A CB -0.588 18.336 19.000 -0.126 0.000 0.814 204 A HN 0.549 nan 8.150 nan 0.000 0.444 205 E N -0.326 119.842 120.200 -0.053 0.000 2.077 205 E HA -0.152 4.193 4.350 -0.008 0.000 0.193 205 E C 1.890 178.470 176.600 -0.032 0.000 0.989 205 E CA 1.249 57.624 56.400 -0.041 0.000 0.800 205 E CB -0.289 29.376 29.700 -0.057 0.000 0.746 205 E HN 0.709 nan 8.360 nan 0.000 0.452 206 I N 0.283 120.827 120.570 -0.043 0.000 2.226 206 I HA -0.284 3.881 4.170 -0.008 0.000 0.245 206 I C 2.389 178.490 176.117 -0.027 0.000 1.100 206 I CA 1.033 62.301 61.300 -0.053 0.000 1.374 206 I CB -0.292 37.668 38.000 -0.066 0.000 1.057 206 I HN 0.133 nan 8.210 nan 0.000 0.413 207 Y N 2.092 122.330 120.300 -0.102 0.000 2.193 207 Y HA -0.284 4.261 4.550 -0.007 0.000 0.285 207 Y C 2.387 178.235 175.900 -0.086 0.000 1.166 207 Y CA 1.699 59.748 58.100 -0.085 0.000 1.181 207 Y CB -0.175 38.238 38.460 -0.077 0.000 0.976 207 Y HN 0.021 nan 8.280 nan 0.000 0.520 208 K N -1.006 119.452 120.400 0.097 0.000 2.283 208 K HA -0.054 4.261 4.320 -0.008 0.000 0.202 208 K C 1.966 178.512 176.600 -0.091 0.000 1.048 208 K CA 0.901 57.201 56.287 0.022 0.000 0.948 208 K CB -0.365 32.145 32.500 0.017 0.000 0.742 208 K HN 0.413 nan 8.250 nan 0.000 0.458 209 G N 0.731 109.451 108.800 -0.134 0.000 2.985 209 G HA2 0.061 4.016 3.960 -0.008 0.000 0.209 209 G HA3 0.061 4.016 3.960 -0.008 0.000 0.209 209 G C 0.273 174.994 174.900 -0.299 0.000 1.165 209 G CA -0.250 44.733 45.100 -0.195 0.000 0.776 209 G HN 0.033 nan 8.290 nan 0.000 0.541 210 L N 1.393 122.430 121.223 -0.310 0.000 2.331 210 L HA 0.278 4.613 4.340 -0.008 0.000 0.278 210 L C -1.940 174.735 176.870 -0.326 0.000 1.106 210 L CA -1.763 52.855 54.840 -0.370 0.000 0.824 210 L CB 1.334 43.159 42.059 -0.390 0.000 1.142 210 L HN -0.071 nan 8.230 nan 0.000 0.443 211 P HA 0.035 nan 4.420 nan 0.000 0.273 211 P C 0.059 177.313 177.300 -0.077 0.000 1.250 211 P CA -0.397 62.560 63.100 -0.238 0.000 0.793 211 P CB 0.591 32.110 31.700 -0.300 0.000 1.011 212 D N 0.400 120.778 120.400 -0.038 0.000 2.178 212 D HA -0.148 4.487 4.640 -0.008 0.000 0.201 212 D C 0.727 177.041 176.300 0.025 0.000 0.980 212 D CA 1.415 55.407 54.000 -0.013 0.000 0.842 212 D CB -0.303 40.492 40.800 -0.008 0.000 0.948 212 D HN 0.544 nan 8.370 nan 0.000 0.472 213 D N -1.338 119.114 120.400 0.087 0.000 2.388 213 D HA -0.028 4.607 4.640 -0.008 0.000 0.221 213 D C 0.000 176.369 176.300 0.115 0.000 1.133 213 D CA -0.441 53.608 54.000 0.082 0.000 0.831 213 D CB -0.566 40.275 40.800 0.068 0.000 0.962 213 D HN 0.069 nan 8.370 nan 0.000 0.502 214 W N 1.185 122.395 121.300 -0.150 0.000 2.509 214 W HA 0.500 5.155 4.660 -0.009 0.000 0.351 214 W C 0.447 176.814 176.519 -0.252 0.000 1.107 214 W CA -0.672 56.558 57.345 -0.192 0.000 1.264 214 W CB 1.333 30.670 29.460 -0.205 0.000 1.312 214 W HN -0.400 nan 8.180 nan 0.000 0.608 215 K N 1.663 121.948 120.400 -0.192 0.000 2.385 215 K HA 0.632 4.947 4.320 -0.008 0.000 0.248 215 K C -1.736 174.557 176.600 -0.512 0.000 0.955 215 K CA -1.307 54.755 56.287 -0.376 0.000 0.816 215 K CB 2.333 34.508 32.500 -0.541 0.000 1.250 215 K HN 0.222 nan 8.250 nan 0.000 0.434 216 L N 2.872 123.853 121.223 -0.404 0.000 2.319 216 L HA 0.507 4.842 4.340 -0.008 0.000 0.281 216 L C -1.734 175.039 176.870 -0.163 0.000 1.005 216 L CA -0.281 54.406 54.840 -0.255 0.000 0.828 216 L CB 0.566 42.594 42.059 -0.052 0.000 1.227 216 L HN 0.373 nan 8.230 nan 0.000 0.415 217 F N 2.715 122.701 119.950 0.060 0.000 2.436 217 F HA 0.632 5.154 4.527 -0.009 0.000 0.340 217 F C 0.491 176.338 175.800 0.078 0.000 1.113 217 F CA -0.881 57.147 58.000 0.048 0.000 1.022 217 F CB 1.807 40.806 39.000 -0.001 0.000 1.128 217 F HN 0.530 nan 8.300 nan 0.000 0.466 218 S N 1.346 117.228 115.700 0.304 0.000 2.451 218 S HA 0.535 5.000 4.470 -0.008 0.000 0.301 218 S C -0.727 173.998 174.600 0.208 0.000 1.116 218 S CA -0.899 57.460 58.200 0.265 0.000 1.093 218 S CB 1.894 65.274 63.200 0.301 0.000 1.017 218 S HN 0.693 nan 8.310 nan 0.000 0.482 219 E N 3.131 123.449 120.200 0.197 0.000 2.129 219 E HA 0.203 4.548 4.350 -0.008 0.000 0.268 219 E C -0.141 176.575 176.600 0.194 0.000 0.900 219 E CA -0.763 55.693 56.400 0.094 0.000 0.755 219 E CB 0.552 30.280 29.700 0.048 0.000 1.117 219 E HN 0.909 nan 8.360 nan 0.000 0.410 220 H N 3.273 122.435 119.070 0.154 0.000 2.547 220 H HA 0.488 5.040 4.556 -0.008 0.000 0.362 220 H C -0.788 174.641 175.328 0.167 0.000 1.181 220 H CA -0.651 55.470 56.048 0.121 0.000 1.376 220 H CB 1.258 31.058 29.762 0.064 0.000 1.488 220 H HN 0.389 nan 8.280 nan 0.000 0.583 221 K N 2.324 122.832 120.400 0.179 0.000 2.571 221 K HA 0.088 4.403 4.320 -0.008 0.000 0.252 221 K C 0.653 177.236 176.600 -0.029 0.000 0.956 221 K CA -0.570 55.705 56.287 -0.020 0.000 0.822 221 K CB 2.611 35.043 32.500 -0.112 0.000 1.286 221 K HN 0.708 nan 8.250 nan 0.000 0.439 222 M N 3.324 122.901 119.600 -0.038 0.000 2.117 222 M HA -0.108 4.367 4.480 -0.008 0.000 0.262 222 M C -0.399 175.986 176.300 0.140 0.000 1.065 222 M CA 1.706 57.049 55.300 0.071 0.000 1.114 222 M CB 0.137 32.857 32.600 0.200 0.000 1.361 222 M HN 0.612 nan 8.290 nan 0.000 0.408 223 Y N -2.469 117.791 120.300 -0.068 0.000 2.713 223 Y HA 0.500 5.045 4.550 -0.008 0.000 0.335 223 Y C -1.150 174.701 175.900 -0.082 0.000 1.222 223 Y CA -1.660 56.398 58.100 -0.069 0.000 1.061 223 Y CB 0.288 38.767 38.460 0.030 0.000 1.314 223 Y HN 0.319 nan 8.280 nan 0.000 0.453 224 E N 1.628 121.751 120.200 -0.128 0.000 7.504 224 E HA -0.111 4.234 4.350 -0.008 0.000 0.337 224 E C -2.395 174.117 176.600 -0.147 0.000 0.701 224 E CA 0.456 56.713 56.400 -0.238 0.000 1.302 224 E CB 0.153 29.810 29.700 -0.072 0.000 0.927 224 E HN 0.657 nan 8.360 nan 0.000 0.263 225 P HA -0.019 nan 4.420 nan 0.000 0.229 225 P C 0.256 177.012 177.300 -0.907 0.000 1.160 225 P CA 1.157 63.992 63.100 -0.441 0.000 0.777 225 P CB 0.201 31.806 31.700 -0.159 0.000 0.814 226 A N -0.167 122.298 122.820 -0.592 0.000 2.362 226 A HA 0.387 4.702 4.320 -0.008 0.000 0.276 226 A C -0.038 177.232 177.584 -0.522 0.000 1.153 226 A CA -0.354 51.404 52.037 -0.466 0.000 0.813 226 A CB -0.379 18.505 19.000 -0.193 0.000 1.081 226 A HN -0.033 nan 8.150 nan 0.000 0.507 227 F N 1.236 121.216 119.950 0.051 0.000 2.639 227 F HA 0.196 4.718 4.527 -0.009 0.000 0.302 227 F C 0.935 176.754 175.800 0.032 0.000 1.097 227 F CA 0.081 58.101 58.000 0.034 0.000 1.294 227 F CB -0.146 38.846 39.000 -0.012 0.000 1.027 227 F HN 0.807 nan 8.300 nan 0.000 0.550 228 Y N -0.038 120.288 120.300 0.044 0.000 2.817 228 Y HA 0.358 4.902 4.550 -0.009 0.000 0.257 228 Y C 0.570 176.495 175.900 0.041 0.000 1.055 228 Y CA 0.304 58.425 58.100 0.034 0.000 1.319 228 Y CB 0.220 38.696 38.460 0.027 0.000 1.481 228 Y HN -0.141 nan 8.280 nan 0.000 0.471 229 S N -0.172 115.374 115.700 -0.256 0.000 2.564 229 S HA 0.750 5.215 4.470 -0.008 0.000 0.274 229 S C -1.079 173.428 174.600 -0.156 0.000 1.124 229 S CA -0.415 57.580 58.200 -0.341 0.000 0.869 229 S CB 2.155 65.175 63.200 -0.299 0.000 1.105 229 S HN 0.111 nan 8.310 nan 0.000 0.472 230 T N 2.236 116.667 114.554 -0.205 0.000 2.881 230 T HA 0.415 4.760 4.350 -0.008 0.000 0.290 230 T C 1.235 175.805 174.700 -0.217 0.000 1.000 230 T CA -0.623 61.378 62.100 -0.165 0.000 0.978 230 T CB 1.611 70.398 68.868 -0.133 0.000 0.997 230 T HN 0.523 nan 8.240 nan 0.000 0.443 231 V N 2.851 122.649 119.914 -0.194 0.000 2.231 231 V HA -0.095 4.020 4.120 -0.008 0.000 0.248 231 V C 1.306 177.174 176.094 -0.376 0.000 1.054 231 V CA 1.525 63.675 62.300 -0.251 0.000 1.015 231 V CB -0.275 31.426 31.823 -0.203 0.000 0.638 231 V HN 0.730 nan 8.190 nan 0.000 0.444 232 V N 3.126 122.842 119.914 -0.330 0.000 2.174 232 V HA 0.124 4.239 4.120 -0.008 0.000 0.259 232 V C 1.288 177.309 176.094 -0.122 0.000 1.261 232 V CA 0.030 62.176 62.300 -0.257 0.000 1.137 232 V CB 0.492 32.205 31.823 -0.185 0.000 1.290 232 V HN 0.640 nan 8.190 nan 0.000 0.486 233 Q N 2.169 121.858 119.800 -0.184 0.000 2.212 233 Q HA -0.009 4.326 4.340 -0.008 0.000 0.199 233 Q C 0.169 176.147 176.000 -0.036 0.000 0.950 233 Q CA 1.487 57.219 55.803 -0.118 0.000 0.863 233 Q CB 0.483 29.098 28.738 -0.205 0.000 0.944 233 Q HN 0.779 nan 8.270 nan 0.000 0.465 234 D N -1.929 118.406 120.400 -0.110 0.000 2.752 234 D HA 0.040 4.675 4.640 -0.008 0.000 0.313 234 D C 0.856 176.877 176.300 -0.465 0.000 1.225 234 D CA -0.495 53.400 54.000 -0.175 0.000 0.976 234 D CB -0.918 39.811 40.800 -0.119 0.000 1.443 234 D HN 0.140 nan 8.370 nan 0.000 0.515 235 W N 0.497 121.328 121.300 -0.783 0.000 2.465 235 W HA 0.142 4.799 4.660 -0.006 0.000 0.268 235 W C 1.018 177.413 176.519 -0.206 0.000 1.242 235 W CA 0.989 57.967 57.345 -0.612 0.000 1.248 235 W CB -1.229 28.002 29.460 -0.383 0.000 1.118 235 W HN 0.440 nan 8.180 nan 0.000 0.587 236 G N 1.554 109.734 108.800 -1.033 0.000 2.404 236 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.215 236 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.215 236 G C 1.499 176.139 174.900 -0.433 0.000 1.174 236 G CA 1.942 46.465 45.100 -0.962 0.000 0.780 236 G HN 0.283 nan 8.290 nan 0.000 0.537 237 T N 0.895 115.227 114.554 -0.369 0.000 2.821 237 T HA -0.104 4.241 4.350 -0.008 0.000 0.267 237 T C 2.339 176.990 174.700 -0.083 0.000 1.046 237 T CA 1.146 63.066 62.100 -0.300 0.000 1.139 237 T CB -0.238 68.347 68.868 -0.472 0.000 0.871 237 T HN 0.208 nan 8.240 nan 0.000 0.454 238 N N 0.517 119.189 118.700 -0.047 0.000 2.120 238 N HA -0.101 4.634 4.740 -0.008 0.000 0.188 238 N C 1.546 177.141 175.510 0.142 0.000 1.024 238 N CA 1.082 54.203 53.050 0.117 0.000 0.852 238 N CB -0.415 38.207 38.487 0.225 0.000 1.003 238 N HN 0.479 nan 8.380 nan 0.000 0.424 239 Y N 1.167 121.466 120.300 -0.002 0.000 2.181 239 Y HA -0.044 4.500 4.550 -0.009 0.000 0.288 239 Y C 2.134 178.047 175.900 0.022 0.000 1.146 239 Y CA 1.323 59.436 58.100 0.021 0.000 1.164 239 Y CB -0.413 37.996 38.460 -0.085 0.000 0.982 239 Y HN 0.033 nan 8.280 nan 0.000 0.515 240 L N -0.401 120.808 121.223 -0.024 0.000 2.042 240 L HA -0.267 4.068 4.340 -0.008 0.000 0.210 240 L C 2.396 179.261 176.870 -0.008 0.000 1.076 240 L CA 1.605 56.436 54.840 -0.016 0.000 0.749 240 L CB -0.614 41.540 42.059 0.159 0.000 0.893 240 L HN 0.287 nan 8.230 nan 0.000 0.432 241 I N -0.225 120.414 120.570 0.115 0.000 2.142 241 I HA -0.280 3.885 4.170 -0.008 0.000 0.240 241 I C 2.839 178.963 176.117 0.012 0.000 1.078 241 I CA 1.252 62.632 61.300 0.133 0.000 1.343 241 I CB -0.521 37.657 38.000 0.297 0.000 1.046 241 I HN 0.189 nan 8.210 nan 0.000 0.405 242 A N 0.032 122.846 122.820 -0.011 0.000 1.908 242 A HA -0.296 4.019 4.320 -0.008 0.000 0.218 242 A C 2.242 179.746 177.584 -0.133 0.000 1.181 242 A CA 1.993 54.015 52.037 -0.024 0.000 0.627 242 A CB -0.656 18.358 19.000 0.024 0.000 0.818 242 A HN 0.404 nan 8.150 nan 0.000 0.445 243 Q N -0.529 119.076 119.800 -0.326 0.000 2.119 243 Q HA -0.088 4.247 4.340 -0.008 0.000 0.201 243 Q C 2.050 177.937 176.000 -0.188 0.000 0.972 243 Q CA 2.357 57.971 55.803 -0.315 0.000 0.847 243 Q CB -0.762 27.643 28.738 -0.555 0.000 0.903 243 Q HN 0.601 nan 8.270 nan 0.000 0.433 244 T N 0.467 114.915 114.554 -0.176 0.000 2.821 244 T HA -0.031 4.314 4.350 -0.008 0.000 0.267 244 T C 1.638 176.210 174.700 -0.212 0.000 1.046 244 T CA 1.099 63.103 62.100 -0.160 0.000 1.139 244 T CB -0.127 68.654 68.868 -0.146 0.000 0.871 244 T HN 0.209 nan 8.240 nan 0.000 0.454 245 L N 0.087 121.170 121.223 -0.233 0.000 2.109 245 L HA 0.245 4.581 4.340 -0.008 0.000 0.207 245 L C 1.498 177.948 176.870 -0.701 0.000 1.086 245 L CA 0.663 55.245 54.840 -0.429 0.000 0.760 245 L CB -0.612 41.294 42.059 -0.255 0.000 0.910 245 L HN 0.507 nan 8.230 nan 0.000 0.437 246 G N -2.019 106.590 108.800 -0.320 0.000 2.353 246 G HA2 -0.058 3.897 3.960 -0.008 0.000 0.424 246 G HA3 -0.058 3.897 3.960 -0.008 0.000 0.424 246 G C -2.578 172.385 174.900 0.105 0.000 1.320 246 G CA -0.577 44.424 45.100 -0.165 0.000 0.995 246 G HN -0.238 nan 8.290 nan 0.000 0.580 247 P HA -0.050 nan 4.420 nan 0.000 0.217 247 P C 1.541 178.949 177.300 0.180 0.000 1.148 247 P CA 1.565 64.759 63.100 0.155 0.000 0.828 247 P CB 0.076 31.852 31.700 0.127 0.000 0.783 248 K N -1.277 119.277 120.400 0.257 0.000 2.459 248 K HA 0.210 4.525 4.320 -0.008 0.000 0.193 248 K C 0.728 177.405 176.600 0.128 0.000 1.030 248 K CA -0.047 56.299 56.287 0.099 0.000 1.026 248 K CB 0.118 32.524 32.500 -0.156 0.000 0.809 248 K HN 0.076 nan 8.250 nan 0.000 0.504 249 A N 1.719 124.717 122.820 0.297 0.000 2.274 249 A HA 0.345 4.661 4.320 -0.008 0.000 0.309 249 A C -0.530 177.178 177.584 0.207 0.000 1.226 249 A CA -0.388 51.793 52.037 0.240 0.000 0.853 249 A CB 0.599 19.760 19.000 0.268 0.000 1.146 249 A HN 0.111 nan 8.150 nan 0.000 0.518 250 Q N 0.331 120.293 119.800 0.271 0.000 2.553 250 Q HA 0.466 4.801 4.340 -0.008 0.000 0.293 250 Q C -1.432 174.746 176.000 0.297 0.000 1.038 250 Q CA -0.836 55.142 55.803 0.292 0.000 0.777 250 Q CB 2.204 31.145 28.738 0.338 0.000 1.487 250 Q HN 0.769 nan 8.270 nan 0.000 0.426 251 C N 1.457 120.874 119.300 0.196 0.000 2.330 251 C HA 0.549 5.004 4.460 -0.008 0.000 0.344 251 C C -0.505 174.457 174.990 -0.047 0.000 1.273 251 C CA -0.688 58.422 59.018 0.153 0.000 1.879 251 C CB -0.048 27.831 27.740 0.232 0.000 2.376 251 C HN 0.533 nan 8.230 nan 0.000 0.534 252 L N 4.575 125.739 121.223 -0.098 0.000 2.295 252 L HA 0.647 4.982 4.340 -0.008 0.000 0.285 252 L C -0.459 176.204 176.870 -0.345 0.000 1.035 252 L CA -0.212 54.414 54.840 -0.356 0.000 0.806 252 L CB 1.317 43.139 42.059 -0.395 0.000 1.214 252 L HN 0.549 nan 8.230 nan 0.000 0.426 253 V N 5.173 124.828 119.914 -0.432 0.000 2.328 253 V HA 0.336 4.451 4.120 -0.008 0.000 0.278 253 V C -0.281 175.657 176.094 -0.260 0.000 1.021 253 V CA -0.752 61.374 62.300 -0.290 0.000 0.838 253 V CB 1.240 32.938 31.823 -0.208 0.000 0.999 253 V HN 0.718 nan 8.190 nan 0.000 0.447 254 D N 4.907 125.089 120.400 -0.364 0.000 2.329 254 D HA 0.195 4.830 4.640 -0.008 0.000 0.232 254 D C 0.971 177.190 176.300 -0.134 0.000 1.088 254 D CA -0.580 53.194 54.000 -0.377 0.000 0.835 254 D CB 1.774 41.973 40.800 -1.002 0.000 1.078 254 D HN 0.187 nan 8.370 nan 0.000 0.495 255 L N 3.792 125.036 121.223 0.035 0.000 2.064 255 L HA -0.133 4.202 4.340 -0.008 0.000 0.216 255 L C 2.272 179.293 176.870 0.251 0.000 1.077 255 L CA 1.885 56.828 54.840 0.172 0.000 0.766 255 L CB -1.627 40.510 42.059 0.131 0.000 0.890 255 L HN 0.602 nan 8.230 nan 0.000 0.435 256 G N -2.630 106.252 108.800 0.138 0.000 3.262 256 G HA2 -0.080 3.875 3.960 -0.008 0.000 0.228 256 G HA3 -0.080 3.875 3.960 -0.008 0.000 0.228 256 G C 0.883 175.935 174.900 0.253 0.000 1.197 256 G CA -0.229 44.989 45.100 0.197 0.000 0.819 256 G HN 0.565 nan 8.290 nan 0.000 0.531 257 H N -0.147 118.859 119.070 -0.108 0.000 2.507 257 H HA 0.193 4.744 4.556 -0.008 0.000 0.294 257 H C -0.053 175.036 175.328 -0.399 0.000 1.064 257 H CA -0.492 55.372 56.048 -0.307 0.000 1.138 257 H CB 0.409 29.920 29.762 -0.418 0.000 1.515 257 H HN 0.355 nan 8.280 nan 0.000 0.547 258 H N -0.143 119.052 119.070 0.208 0.000 2.710 258 H HA 0.446 4.998 4.556 -0.008 0.000 0.361 258 H C 0.039 175.473 175.328 0.177 0.000 1.175 258 H CA -0.853 55.314 56.048 0.198 0.000 1.206 258 H CB 1.640 31.506 29.762 0.173 0.000 1.750 258 H HN 0.232 nan 8.280 nan 0.000 0.553 259 A N 2.096 125.084 122.820 0.280 0.000 2.448 259 A HA 0.228 4.543 4.320 -0.008 0.000 0.239 259 A C -2.150 175.542 177.584 0.179 0.000 1.080 259 A CA -1.012 51.150 52.037 0.209 0.000 0.779 259 A CB -0.680 18.410 19.000 0.151 0.000 1.026 259 A HN 0.401 nan 8.150 nan 0.000 0.499 260 P HA 0.056 nan 4.420 nan 0.000 0.264 260 P C 0.035 177.386 177.300 0.085 0.000 1.183 260 P CA 0.610 63.777 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 -1.329 117.411 118.700 0.066 0.000 2.900 261 N HA -0.142 4.593 4.740 -0.008 0.000 0.240 261 N C -0.348 175.183 175.510 0.035 0.000 0.953 261 N CA 1.231 54.306 53.050 0.043 0.000 0.950 261 N CB -2.348 36.161 38.487 0.037 0.000 1.102 261 N HN 0.390 nan 8.380 nan 0.000 0.593 262 T N 1.721 116.308 114.554 0.055 0.000 2.946 262 T HA -0.047 4.298 4.350 -0.008 0.000 0.312 262 T C 0.788 175.470 174.700 -0.030 0.000 1.066 262 T CA -0.007 62.114 62.100 0.035 0.000 1.138 262 T CB 0.505 69.423 68.868 0.083 0.000 1.014 262 T HN 0.162 nan 8.240 nan 0.000 0.544 263 N N 3.027 121.694 118.700 -0.056 0.000 2.521 263 N HA 0.124 4.859 4.740 -0.008 0.000 0.236 263 N C 0.988 176.394 175.510 -0.173 0.000 1.067 263 N CA -0.187 52.804 53.050 -0.097 0.000 0.939 263 N CB 0.058 38.495 38.487 -0.083 0.000 1.201 263 N HN 0.551 nan 8.380 nan 0.000 0.511 264 I N 1.991 122.436 120.570 -0.208 0.000 2.353 264 I HA -0.223 3.942 4.170 -0.008 0.000 0.248 264 I C 2.211 178.187 176.117 -0.234 0.000 1.119 264 I CA 0.711 61.825 61.300 -0.311 0.000 1.417 264 I CB -0.019 37.791 38.000 -0.316 0.000 1.078 264 I HN 0.533 nan 8.210 nan 0.000 0.421 265 E N 1.517 121.611 120.200 -0.177 0.000 2.160 265 E HA -0.307 4.038 4.350 -0.008 0.000 0.195 265 E C 2.097 178.592 176.600 -0.175 0.000 0.991 265 E CA 1.460 57.766 56.400 -0.156 0.000 0.810 265 E CB -0.662 28.938 29.700 -0.168 0.000 0.742 265 E HN 0.576 nan 8.360 nan 0.000 0.466 266 M N 0.832 120.311 119.600 -0.202 0.000 2.132 266 M HA -0.060 4.415 4.480 -0.008 0.000 0.263 266 M C 2.319 178.405 176.300 -0.357 0.000 1.065 266 M CA 1.256 56.423 55.300 -0.222 0.000 1.122 266 M CB -0.045 32.445 32.600 -0.184 0.000 1.365 266 M HN 0.010 nan 8.290 nan 0.000 0.411 267 I N -0.273 120.003 120.570 -0.490 0.000 2.208 267 I HA -0.293 3.872 4.170 -0.008 0.000 0.245 267 I C 2.232 178.028 176.117 -0.534 0.000 1.097 267 I CA 1.160 61.952 61.300 -0.848 0.000 1.363 267 I CB -0.531 36.981 38.000 -0.814 0.000 1.051 267 I HN 0.168 nan 8.210 nan 0.000 0.413 268 V N 1.111 120.861 119.914 -0.273 0.000 2.287 268 V HA -0.340 3.775 4.120 -0.008 0.000 0.248 268 V C 2.741 178.775 176.094 -0.100 0.000 1.053 268 V CA 2.137 64.376 62.300 -0.102 0.000 1.027 268 V CB -1.072 30.807 31.823 0.093 0.000 0.646 268 V HN 0.522 nan 8.190 nan 0.000 0.447 269 A N -0.223 122.515 122.820 -0.137 0.000 1.877 269 A HA -0.210 4.105 4.320 -0.008 0.000 0.216 269 A C 2.365 179.893 177.584 -0.093 0.000 1.186 269 A CA 1.606 53.573 52.037 -0.116 0.000 0.620 269 A CB -0.485 18.442 19.000 -0.122 0.000 0.822 269 A HN 0.411 nan 8.150 nan 0.000 0.443 270 R N -0.414 119.986 120.500 -0.167 0.000 2.083 270 R HA -0.076 4.259 4.340 -0.008 0.000 0.237 270 R C 2.120 178.473 176.300 0.088 0.000 1.137 270 R CA 1.392 57.446 56.100 -0.076 0.000 0.951 270 R CB -1.042 29.028 30.300 -0.382 0.000 0.851 270 R HN 0.597 nan 8.270 nan 0.000 0.434 271 L N 0.306 121.517 121.223 -0.020 0.000 2.083 271 L HA -0.144 4.191 4.340 -0.008 0.000 0.209 271 L C 2.472 179.456 176.870 0.191 0.000 1.083 271 L CA 1.067 56.000 54.840 0.155 0.000 0.752 271 L CB -0.380 41.731 42.059 0.086 0.000 0.899 271 L HN 0.120 nan 8.230 nan 0.000 0.433 272 I N -0.579 120.054 120.570 0.106 0.000 2.179 272 I HA -0.327 3.838 4.170 -0.008 0.000 0.242 272 I C 2.706 178.859 176.117 0.059 0.000 1.088 272 I CA 1.289 62.651 61.300 0.103 0.000 1.357 272 I CB -0.306 37.672 38.000 -0.037 0.000 1.051 272 I HN 0.376 nan 8.210 nan 0.000 0.409 273 Q N 0.885 120.695 119.800 0.017 0.000 2.135 273 Q HA -0.207 4.128 4.340 -0.008 0.000 0.204 273 Q C 1.434 177.282 176.000 -0.254 0.000 0.981 273 Q CA 1.858 57.586 55.803 -0.125 0.000 0.856 273 Q CB 0.003 28.656 28.738 -0.141 0.000 0.902 273 Q HN 0.469 nan 8.270 nan 0.000 0.425 274 F N -0.637 119.360 119.950 0.078 0.000 2.645 274 F HA 0.320 4.843 4.527 -0.007 0.000 0.300 274 F C 1.192 177.115 175.800 0.205 0.000 1.115 274 F CA 0.333 58.420 58.000 0.145 0.000 1.355 274 F CB 0.740 39.826 39.000 0.144 0.000 1.026 274 F HN 0.190 nan 8.300 nan 0.000 0.536 275 G N 0.865 109.812 108.800 0.246 0.000 2.283 275 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.280 275 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.280 275 G C 0.958 176.012 174.900 0.256 0.000 1.029 275 G CA 0.226 45.463 45.100 0.229 0.000 0.840 275 G HN 0.247 nan 8.290 nan 0.000 0.505 276 K N -0.881 119.698 120.400 0.298 0.000 2.564 276 K HA 0.269 4.585 4.320 -0.008 0.000 0.205 276 K C 0.476 177.193 176.600 0.196 0.000 1.053 276 K CA -0.570 55.880 56.287 0.272 0.000 1.072 276 K CB 0.663 33.382 32.500 0.365 0.000 0.822 276 K HN 0.380 nan 8.250 nan 0.000 0.497 277 L N 1.247 122.557 121.223 0.145 0.000 2.356 277 L HA 0.282 4.617 4.340 -0.008 0.000 0.282 277 L C 1.158 177.976 176.870 -0.086 0.000 1.132 277 L CA 0.202 55.045 54.840 0.004 0.000 0.923 277 L CB 0.546 42.632 42.059 0.046 0.000 1.278 277 L HN 0.230 nan 8.230 nan 0.000 0.436 278 G N 2.901 111.606 108.800 -0.158 0.000 2.394 278 G HA2 0.368 4.323 3.960 -0.008 0.000 0.215 278 G HA3 0.368 4.323 3.960 -0.008 0.000 0.215 278 G C 0.574 175.016 174.900 -0.764 0.000 1.165 278 G CA 0.687 45.599 45.100 -0.313 0.000 0.784 278 G HN 0.933 nan 8.290 nan 0.000 0.535 279 G N -2.049 106.267 108.800 -0.808 0.000 2.428 279 G HA2 0.474 4.429 3.960 -0.008 0.000 0.304 279 G HA3 0.474 4.429 3.960 -0.008 0.000 0.304 279 G C -1.963 172.482 174.900 -0.759 0.000 1.303 279 G CA -0.995 43.663 45.100 -0.737 0.000 0.825 279 G HN 0.037 nan 8.290 nan 0.000 0.484 280 F N -0.287 119.453 119.950 -0.350 0.000 2.577 280 F HA 0.595 5.117 4.527 -0.008 0.000 0.318 280 F C 0.130 175.756 175.800 -0.291 0.000 1.065 280 F CA -0.533 57.201 58.000 -0.444 0.000 0.929 280 F CB 2.618 41.127 39.000 -0.817 0.000 1.237 280 F HN 0.362 nan 8.300 nan 0.000 0.468 281 H N 2.580 121.488 119.070 -0.270 0.000 2.792 281 H HA 0.322 4.873 4.556 -0.008 0.000 0.298 281 H C -1.150 174.057 175.328 -0.202 0.000 1.042 281 H CA -0.726 55.220 56.048 -0.171 0.000 1.300 281 H CB 0.947 30.601 29.762 -0.180 0.000 1.431 281 H HN 0.341 nan 8.280 nan 0.000 0.496 282 F N 3.241 123.292 119.950 0.168 0.000 2.399 282 F HA 0.160 4.682 4.527 -0.008 0.000 0.342 282 F C 0.560 176.401 175.800 0.067 0.000 1.106 282 F CA -0.143 57.922 58.000 0.109 0.000 1.196 282 F CB 0.939 40.003 39.000 0.106 0.000 1.163 282 F HN 0.711 nan 8.300 nan 0.000 0.547 283 N N -0.579 118.286 118.700 0.275 0.000 3.717 283 N HA 0.289 5.024 4.740 -0.008 0.000 0.239 283 N C -2.246 173.365 175.510 0.169 0.000 1.388 283 N CA -0.997 52.161 53.050 0.180 0.000 0.828 283 N CB 0.874 39.434 38.487 0.122 0.000 1.468 283 N HN 0.312 nan 8.380 nan 0.000 0.445 284 D N -1.515 118.969 120.400 0.140 0.000 2.493 284 D HA 0.825 5.461 4.640 -0.008 0.000 0.239 284 D C -1.192 175.179 176.300 0.118 0.000 1.049 284 D CA -0.058 54.018 54.000 0.126 0.000 1.008 284 D CB 2.078 42.946 40.800 0.115 0.000 1.398 284 D HN 0.821 nan 8.370 nan 0.000 0.513 285 S N -0.255 115.506 115.700 0.101 0.000 2.615 285 S HA 0.412 4.877 4.470 -0.008 0.000 0.268 285 S C -0.094 174.524 174.600 0.030 0.000 1.146 285 S CA -0.764 57.494 58.200 0.097 0.000 0.818 285 S CB 2.401 65.676 63.200 0.125 0.000 1.111 285 S HN 0.476 nan 8.310 nan 0.000 0.465 286 K N -0.987 119.394 120.400 -0.032 0.000 2.550 286 K HA 0.342 4.657 4.320 -0.008 0.000 0.205 286 K C 0.158 176.499 176.600 -0.432 0.000 1.429 286 K CA -0.011 56.100 56.287 -0.294 0.000 0.997 286 K CB 0.182 32.373 32.500 -0.515 0.000 1.328 286 K HN 0.666 nan 8.250 nan 0.000 0.546 287 Y N -0.637 119.728 120.300 0.109 0.000 2.569 287 Y HA 0.407 4.952 4.550 -0.008 0.000 0.278 287 Y C 1.470 177.466 175.900 0.161 0.000 1.130 287 Y CA 0.299 58.471 58.100 0.120 0.000 1.280 287 Y CB 0.292 38.818 38.460 0.110 0.000 1.379 287 Y HN 0.102 nan 8.280 nan 0.000 0.508 288 G N -0.988 108.014 108.800 0.337 0.000 3.291 288 G HA2 0.165 4.120 3.960 -0.008 0.000 0.173 288 G HA3 0.165 4.120 3.960 -0.008 0.000 0.173 288 G C -1.218 173.776 174.900 0.157 0.000 1.099 288 G CA -0.240 45.024 45.100 0.273 0.000 0.794 288 G HN -0.028 nan 8.290 nan 0.000 0.651 289 D N 0.680 121.111 120.400 0.052 0.000 2.845 289 D HA 0.204 4.839 4.640 -0.008 0.000 0.235 289 D C 0.595 176.957 176.300 0.103 0.000 1.158 289 D CA -0.335 53.698 54.000 0.055 0.000 0.990 289 D CB -0.116 40.628 40.800 -0.093 0.000 1.094 289 D HN 0.143 nan 8.370 nan 0.000 0.486 290 D N 0.790 121.279 120.400 0.147 0.000 2.263 290 D HA -0.151 4.484 4.640 -0.008 0.000 0.208 290 D C 0.319 176.713 176.300 0.157 0.000 0.971 290 D CA 0.565 54.663 54.000 0.163 0.000 0.867 290 D CB -0.027 40.890 40.800 0.195 0.000 0.929 290 D HN 0.395 nan 8.370 nan 0.000 0.492 291 D N -0.175 120.318 120.400 0.155 0.000 2.708 291 D HA -0.178 4.457 4.640 -0.008 0.000 0.236 291 D C -0.027 176.343 176.300 0.115 0.000 1.146 291 D CA 0.383 54.476 54.000 0.156 0.000 0.662 291 D CB -1.227 39.732 40.800 0.265 0.000 1.059 291 D HN 0.326 nan 8.370 nan 0.000 0.428 292 L N 0.007 121.303 121.223 0.122 0.000 2.454 292 L HA 0.246 4.581 4.340 -0.008 0.000 0.256 292 L C 0.935 177.882 176.870 0.128 0.000 1.136 292 L CA -0.782 54.131 54.840 0.122 0.000 0.804 292 L CB 0.448 42.584 42.059 0.129 0.000 1.181 292 L HN -0.191 nan 8.230 nan 0.000 0.469 293 D N 1.378 121.869 120.400 0.151 0.000 2.531 293 D HA 0.170 4.806 4.640 -0.008 0.000 0.239 293 D C 0.185 176.557 176.300 0.121 0.000 1.144 293 D CA 0.292 54.383 54.000 0.152 0.000 0.869 293 D CB 0.565 41.444 40.800 0.131 0.000 1.160 293 D HN 0.588 nan 8.370 nan 0.000 0.484 294 A N 2.300 125.192 122.820 0.120 0.000 2.567 294 A HA 0.413 4.728 4.320 -0.008 0.000 0.240 294 A C 1.704 179.342 177.584 0.090 0.000 1.053 294 A CA 0.457 52.566 52.037 0.120 0.000 0.755 294 A CB -0.340 18.725 19.000 0.109 0.000 0.978 294 A HN 1.014 nan 8.150 nan 0.000 0.507 295 G N 1.007 109.870 108.800 0.106 0.000 2.196 295 G HA2 -0.092 3.863 3.960 -0.008 0.000 0.268 295 G HA3 -0.092 3.863 3.960 -0.008 0.000 0.268 295 G C 1.107 176.060 174.900 0.088 0.000 0.975 295 G CA 1.198 46.358 45.100 0.100 0.000 0.648 295 G HN 2.091 nan 8.290 nan 0.000 0.538 296 A N -0.686 122.183 122.820 0.082 0.000 2.119 296 A HA 0.472 4.787 4.320 -0.008 0.000 0.216 296 A C 2.147 179.774 177.584 0.072 0.000 1.152 296 A CA 1.768 53.849 52.037 0.073 0.000 0.708 296 A CB -0.125 18.921 19.000 0.077 0.000 0.805 296 A HN 0.503 nan 8.150 nan 0.000 0.460 297 I N -1.527 119.088 120.570 0.076 0.000 3.443 297 I HA 0.154 4.319 4.170 -0.008 0.000 0.277 297 I C 0.265 176.420 176.117 0.064 0.000 1.169 297 I CA 0.740 62.077 61.300 0.061 0.000 1.419 297 I CB -0.656 37.375 38.000 0.051 0.000 1.331 297 I HN 0.212 nan 8.210 nan 0.000 0.458 298 E N 2.465 122.713 120.200 0.079 0.000 3.108 298 E HA 0.195 4.540 4.350 -0.008 0.000 0.228 298 E C -1.818 174.858 176.600 0.126 0.000 1.176 298 E CA -1.380 55.075 56.400 0.091 0.000 0.881 298 E CB 1.820 31.561 29.700 0.068 0.000 1.354 298 E HN 0.126 nan 8.360 nan 0.000 0.400 299 P HA -0.199 nan 4.420 nan 0.000 0.220 299 P C 1.184 178.652 177.300 0.281 0.000 1.148 299 P CA 0.897 64.136 63.100 0.232 0.000 0.803 299 P CB 0.260 32.117 31.700 0.262 0.000 0.782 300 Y N 1.983 122.263 120.300 -0.033 0.000 2.242 300 Y HA -0.091 4.454 4.550 -0.008 0.000 0.291 300 Y C 2.845 178.698 175.900 -0.078 0.000 1.137 300 Y CA 1.058 58.943 58.100 -0.359 0.000 1.181 300 Y CB -0.873 37.302 38.460 -0.474 0.000 0.989 300 Y HN -0.206 nan 8.280 nan 0.000 0.527 301 R N -0.308 120.180 120.500 -0.020 0.000 2.081 301 R HA -0.183 4.152 4.340 -0.008 0.000 0.235 301 R C 2.162 178.444 176.300 -0.030 0.000 1.131 301 R CA 1.674 57.724 56.100 -0.083 0.000 0.960 301 R CB -0.638 29.653 30.300 -0.015 0.000 0.856 301 R HN 0.406 nan 8.270 nan 0.000 0.436 302 L N 0.484 121.756 121.223 0.082 0.000 2.046 302 L HA -0.113 4.223 4.340 -0.008 0.000 0.208 302 L C 2.013 179.005 176.870 0.204 0.000 1.077 302 L CA 1.682 56.615 54.840 0.154 0.000 0.747 302 L CB -0.784 41.391 42.059 0.194 0.000 0.896 302 L HN 0.271 nan 8.230 nan 0.000 0.432 303 F N -0.322 119.661 119.950 0.055 0.000 2.134 303 F HA -0.210 4.313 4.527 -0.008 0.000 0.299 303 F C 2.002 177.779 175.800 -0.037 0.000 1.097 303 F CA 1.766 59.806 58.000 0.068 0.000 1.264 303 F CB -0.390 38.672 39.000 0.103 0.000 1.001 303 F HN 0.054 nan 8.300 nan 0.000 0.479 304 L N -0.525 120.493 121.223 -0.342 0.000 2.131 304 L HA -0.192 4.143 4.340 -0.008 0.000 0.210 304 L C 2.374 179.040 176.870 -0.339 0.000 1.092 304 L CA 0.749 55.303 54.840 -0.475 0.000 0.759 304 L CB -0.781 41.022 42.059 -0.427 0.000 0.903 304 L HN 0.081 nan 8.230 nan 0.000 0.435 305 V N -0.742 119.030 119.914 -0.236 0.000 2.358 305 V HA -0.261 3.854 4.120 -0.008 0.000 0.246 305 V C 2.181 178.081 176.094 -0.323 0.000 1.047 305 V CA 1.778 63.927 62.300 -0.251 0.000 1.035 305 V CB -0.495 31.165 31.823 -0.272 0.000 0.658 305 V HN 0.230 nan 8.190 nan 0.000 0.452 306 F N 0.806 120.605 119.950 -0.253 0.000 2.365 306 F HA -0.103 4.419 4.527 -0.008 0.000 0.300 306 F C 2.242 177.887 175.800 -0.259 0.000 1.090 306 F CA 1.611 59.482 58.000 -0.215 0.000 1.408 306 F CB -0.560 38.311 39.000 -0.215 0.000 1.060 306 F HN 0.246 nan 8.300 nan 0.000 0.534 307 N N 0.316 118.827 118.700 -0.316 0.000 2.120 307 N HA -0.179 4.556 4.740 -0.008 0.000 0.188 307 N C 1.752 177.152 175.510 -0.183 0.000 1.024 307 N CA 1.442 54.279 53.050 -0.355 0.000 0.852 307 N CB -0.095 38.062 38.487 -0.550 0.000 1.003 307 N HN 0.044 nan 8.380 nan 0.000 0.424 308 E N 0.274 120.371 120.200 -0.171 0.000 2.106 308 E HA -0.093 4.252 4.350 -0.008 0.000 0.192 308 E C 2.090 178.639 176.600 -0.086 0.000 0.984 308 E CA 0.561 56.886 56.400 -0.124 0.000 0.806 308 E CB -0.269 29.365 29.700 -0.109 0.000 0.750 308 E HN 0.483 nan 8.360 nan 0.000 0.458 309 L N 0.142 121.367 121.223 0.003 0.000 2.005 309 L HA -0.138 4.198 4.340 -0.008 0.000 0.207 309 L C 2.547 179.528 176.870 0.184 0.000 1.072 309 L CA 0.779 55.738 54.840 0.198 0.000 0.744 309 L CB -0.606 41.629 42.059 0.294 0.000 0.895 309 L HN -0.027 nan 8.230 nan 0.000 0.433 310 V N 0.141 120.152 119.914 0.162 0.000 2.407 310 V HA -0.323 3.792 4.120 -0.008 0.000 0.248 310 V C 2.180 178.294 176.094 0.034 0.000 1.055 310 V CA 2.167 64.550 62.300 0.139 0.000 1.049 310 V CB -0.534 31.330 31.823 0.068 0.000 0.662 310 V HN 0.492 nan 8.190 nan 0.000 0.455 311 D N 0.235 120.612 120.400 -0.039 0.000 2.097 311 D HA -0.149 4.486 4.640 -0.008 0.000 0.195 311 D C 2.159 178.385 176.300 -0.124 0.000 0.989 311 D CA 1.508 55.463 54.000 -0.075 0.000 0.827 311 D CB -0.201 40.542 40.800 -0.095 0.000 0.966 311 D HN 0.351 nan 8.370 nan 0.000 0.456 312 A N 0.462 123.134 122.820 -0.247 0.000 1.892 312 A HA -0.288 4.027 4.320 -0.008 0.000 0.218 312 A C 2.192 179.605 177.584 -0.285 0.000 1.188 312 A CA 2.143 53.899 52.037 -0.469 0.000 0.631 312 A CB -0.931 17.347 19.000 -1.204 0.000 0.822 312 A HN 0.479 nan 8.150 nan 0.000 0.447 313 E N -0.399 119.755 120.200 -0.077 0.000 2.106 313 E HA -0.064 4.281 4.350 -0.008 0.000 0.192 313 E C 2.105 178.741 176.600 0.060 0.000 0.984 313 E CA 0.896 57.372 56.400 0.126 0.000 0.806 313 E CB -0.268 29.587 29.700 0.258 0.000 0.750 313 E HN 0.542 nan 8.360 nan 0.000 0.458 314 A N 1.029 123.863 122.820 0.022 0.000 1.972 314 A HA -0.156 4.159 4.320 -0.008 0.000 0.219 314 A C 2.086 179.666 177.584 -0.006 0.000 1.169 314 A CA 1.385 53.428 52.037 0.010 0.000 0.635 314 A CB -0.356 18.641 19.000 -0.005 0.000 0.810 314 A HN 0.168 nan 8.150 nan 0.000 0.446 315 R N -1.601 118.880 120.500 -0.032 0.000 2.276 315 R HA 0.213 4.548 4.340 -0.008 0.000 0.196 315 R C 1.190 177.480 176.300 -0.017 0.000 0.961 315 R CA 0.537 56.615 56.100 -0.037 0.000 1.024 315 R CB -0.069 30.188 30.300 -0.072 0.000 0.940 315 R HN 0.655 nan 8.270 nan 0.000 0.480 316 G N 1.310 110.114 108.800 0.008 0.000 2.246 316 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.273 316 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.273 316 G C 0.123 175.047 174.900 0.041 0.000 1.055 316 G CA 0.067 45.193 45.100 0.043 0.000 0.851 316 G HN 0.123 nan 8.290 nan 0.000 0.500 317 V N 1.293 121.213 119.914 0.011 0.000 2.872 317 V HA 0.309 4.425 4.120 -0.008 0.000 0.307 317 V C 1.140 177.296 176.094 0.105 0.000 1.072 317 V CA 0.371 62.677 62.300 0.010 0.000 1.148 317 V CB 1.372 33.146 31.823 -0.082 0.000 0.954 317 V HN 0.667 nan 8.190 nan 0.000 0.490 318 K N 3.283 123.735 120.400 0.087 0.000 2.118 318 K HA 0.434 4.749 4.320 -0.008 0.000 0.264 318 K C 0.787 177.480 176.600 0.154 0.000 1.000 318 K CA 0.368 56.724 56.287 0.115 0.000 0.929 318 K CB 1.060 33.604 32.500 0.073 0.000 1.021 318 K HN 1.180 nan 8.250 nan 0.000 0.463 319 G N 2.261 111.159 108.800 0.163 0.000 2.168 319 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.263 319 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.263 319 G C -0.397 174.648 174.900 0.242 0.000 0.977 319 G CA 0.473 45.676 45.100 0.171 0.000 0.659 319 G HN 0.617 nan 8.290 nan 0.000 0.533 320 F N 2.158 122.172 119.950 0.107 0.000 2.350 320 F HA 0.677 5.199 4.527 -0.008 0.000 0.365 320 F C 0.325 176.224 175.800 0.165 0.000 1.122 320 F CA -1.237 56.829 58.000 0.110 0.000 1.139 320 F CB 0.655 39.705 39.000 0.082 0.000 1.220 320 F HN 0.192 nan 8.300 nan 0.000 0.499 321 H N 7.167 125.955 119.070 -0.470 0.000 3.383 321 H HA 0.177 4.728 4.556 -0.008 0.000 0.204 321 H C -2.789 172.305 175.328 -0.390 0.000 1.262 321 H CA -0.942 54.853 56.048 -0.422 0.000 1.350 321 H CB 0.635 30.303 29.762 -0.156 0.000 2.400 321 H HN 0.431 nan 8.280 nan 0.000 0.547 322 P HA 0.233 nan 4.420 nan 0.000 0.269 322 P C -0.089 176.891 177.300 -0.533 0.000 1.209 322 P CA -0.215 62.620 63.100 -0.442 0.000 0.776 322 P CB 1.350 32.813 31.700 -0.394 0.000 0.876 323 A N 2.784 125.340 122.820 -0.440 0.000 2.293 323 A HA 0.458 4.773 4.320 -0.008 0.000 0.302 323 A C -0.518 176.832 177.584 -0.391 0.000 1.119 323 A CA -0.437 51.404 52.037 -0.327 0.000 0.823 323 A CB 0.083 19.000 19.000 -0.137 0.000 1.097 323 A HN 0.732 nan 8.150 nan 0.000 0.491 324 H N 0.012 119.133 119.070 0.086 0.000 2.609 324 H HA 0.614 5.165 4.556 -0.008 0.000 0.344 324 H C -0.922 174.541 175.328 0.224 0.000 1.040 324 H CA -0.346 55.858 56.048 0.260 0.000 1.216 324 H CB 1.722 31.698 29.762 0.357 0.000 1.529 324 H HN 0.641 nan 8.280 nan 0.000 0.519 325 M N 2.661 122.495 119.600 0.390 0.000 2.484 325 M HA 0.404 4.880 4.480 -0.008 0.000 0.289 325 M C -1.002 175.438 176.300 0.234 0.000 1.206 325 M CA -0.330 55.109 55.300 0.232 0.000 0.892 325 M CB 2.421 35.102 32.600 0.136 0.000 1.712 325 M HN 0.398 nan 8.290 nan 0.000 0.462 326 I N 1.399 122.025 120.570 0.094 0.000 2.396 326 I HA 0.316 4.482 4.170 -0.008 0.000 0.292 326 I C -0.579 175.452 176.117 -0.143 0.000 0.999 326 I CA -0.095 61.242 61.300 0.062 0.000 1.310 326 I CB 0.992 39.003 38.000 0.018 0.000 1.404 326 I HN 0.611 nan 8.210 nan 0.000 0.496 327 D N 6.804 127.140 120.400 -0.107 0.000 2.375 327 D HA 0.349 4.984 4.640 -0.008 0.000 0.259 327 D C -0.942 175.332 176.300 -0.043 0.000 1.235 327 D CA -0.231 53.703 54.000 -0.111 0.000 0.924 327 D CB 0.720 41.364 40.800 -0.260 0.000 1.143 327 D HN 0.481 nan 8.370 nan 0.000 0.529 328 Q N 1.258 120.960 119.800 -0.164 0.000 2.495 328 Q HA 0.595 4.930 4.340 -0.008 0.000 0.287 328 Q C -1.160 174.478 176.000 -0.603 0.000 1.078 328 Q CA -0.928 54.738 55.803 -0.228 0.000 0.793 328 Q CB 2.323 30.984 28.738 -0.128 0.000 1.459 328 Q HN 0.253 nan 8.270 nan 0.000 0.422 329 F N 0.284 120.029 119.950 -0.342 0.000 2.556 329 F HA 0.380 4.902 4.527 -0.008 0.000 0.314 329 F C -0.754 174.704 175.800 -0.570 0.000 1.106 329 F CA -0.590 57.214 58.000 -0.327 0.000 0.911 329 F CB 1.708 40.679 39.000 -0.048 0.000 1.190 329 F HN 0.474 nan 8.300 nan 0.000 0.448 330 H N 2.416 121.645 119.070 0.265 0.000 2.718 330 H HA 0.362 4.914 4.556 -0.008 0.000 0.295 330 H C 0.127 175.567 175.328 0.187 0.000 1.051 330 H CA -0.558 55.597 56.048 0.178 0.000 1.260 330 H CB 0.529 30.355 29.762 0.106 0.000 1.403 330 H HN 0.401 nan 8.280 nan 0.000 0.488 331 N N 1.809 120.645 118.700 0.226 0.000 2.405 331 N HA -0.047 4.688 4.740 -0.008 0.000 0.175 331 N C 0.938 176.568 175.510 0.200 0.000 1.051 331 N CA 0.704 53.882 53.050 0.213 0.000 0.899 331 N CB 0.901 39.504 38.487 0.194 0.000 1.000 331 N HN 0.489 nan 8.380 nan 0.000 0.451 332 V N -2.240 117.775 119.914 0.168 0.000 3.017 332 V HA 0.469 4.585 4.120 -0.008 0.000 0.354 332 V C -0.117 176.041 176.094 0.107 0.000 1.389 332 V CA -0.306 62.064 62.300 0.117 0.000 1.163 332 V CB -0.184 31.685 31.823 0.075 0.000 1.178 332 V HN 0.149 nan 8.190 nan 0.000 0.547 333 T N -3.820 110.814 114.554 0.133 0.000 2.816 333 T HA 0.442 4.787 4.350 -0.008 0.000 0.299 333 T C -1.223 173.538 174.700 0.100 0.000 1.230 333 T CA -0.326 61.836 62.100 0.104 0.000 1.007 333 T CB 2.015 70.937 68.868 0.091 0.000 1.289 333 T HN 0.165 nan 8.240 nan 0.000 0.508 334 D N 1.496 121.938 120.400 0.071 0.000 2.346 334 D HA 0.215 4.850 4.640 -0.008 0.000 0.260 334 D C -1.471 174.807 176.300 -0.035 0.000 1.252 334 D CA -1.781 52.260 54.000 0.068 0.000 0.895 334 D CB 1.314 42.185 40.800 0.120 0.000 1.097 334 D HN 0.126 nan 8.370 nan 0.000 0.489 335 P HA -0.167 nan 4.420 nan 0.000 0.216 335 P C 1.638 178.724 177.300 -0.357 0.000 1.154 335 P CA 1.093 64.076 63.100 -0.194 0.000 0.865 335 P CB 0.241 31.957 31.700 0.026 0.000 0.789 336 I N -0.594 119.828 120.570 -0.247 0.000 2.226 336 I HA -0.237 3.928 4.170 -0.008 0.000 0.245 336 I C 2.246 178.077 176.117 -0.475 0.000 1.100 336 I CA 1.552 62.630 61.300 -0.370 0.000 1.374 336 I CB -0.687 37.055 38.000 -0.431 0.000 1.057 336 I HN 0.028 nan 8.210 nan 0.000 0.413 337 E N 0.395 120.321 120.200 -0.457 0.000 2.110 337 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 337 E C 2.339 178.795 176.600 -0.240 0.000 0.988 337 E CA 1.399 57.594 56.400 -0.342 0.000 0.804 337 E CB -0.103 29.498 29.700 -0.165 0.000 0.745 337 E HN 0.348 nan 8.360 nan 0.000 0.458 338 S N 0.956 116.494 115.700 -0.270 0.000 2.368 338 S HA -0.063 4.402 4.470 -0.008 0.000 0.224 338 S C 2.010 176.459 174.600 -0.251 0.000 1.029 338 S CA 0.676 58.732 58.200 -0.239 0.000 0.988 338 S CB -0.094 62.932 63.200 -0.290 0.000 0.838 338 S HN 0.173 nan 8.310 nan 0.000 0.462 339 L N 0.838 121.835 121.223 -0.376 0.000 2.141 339 L HA -0.054 4.281 4.340 -0.008 0.000 0.209 339 L C 2.102 178.873 176.870 -0.165 0.000 1.094 339 L CA 0.891 55.590 54.840 -0.234 0.000 0.763 339 L CB -0.468 41.439 42.059 -0.253 0.000 0.908 339 L HN 0.313 nan 8.230 nan 0.000 0.437 340 I N -0.009 120.442 120.570 -0.198 0.000 2.142 340 I HA -0.293 3.872 4.170 -0.008 0.000 0.240 340 I C 2.007 178.062 176.117 -0.102 0.000 1.078 340 I CA 1.294 62.501 61.300 -0.154 0.000 1.343 340 I CB -0.297 37.588 38.000 -0.191 0.000 1.046 340 I HN 0.321 nan 8.210 nan 0.000 0.405 341 N N 0.285 118.928 118.700 -0.095 0.000 2.396 341 N HA -0.082 4.653 4.740 -0.008 0.000 0.180 341 N C 1.903 177.389 175.510 -0.042 0.000 1.028 341 N CA 0.879 53.894 53.050 -0.058 0.000 0.893 341 N CB -0.096 38.365 38.487 -0.042 0.000 0.967 341 N HN 0.194 nan 8.380 nan 0.000 0.440 342 S N 0.345 116.022 115.700 -0.038 0.000 2.377 342 S HA 0.058 4.523 4.470 -0.008 0.000 0.223 342 S C 2.068 176.647 174.600 -0.036 0.000 1.030 342 S CA 0.812 59.007 58.200 -0.009 0.000 0.970 342 S CB -0.220 62.999 63.200 0.032 0.000 0.830 342 S HN 0.455 nan 8.310 nan 0.000 0.473 343 A N 2.395 125.188 122.820 -0.044 0.000 1.933 343 A HA -0.169 4.146 4.320 -0.008 0.000 0.218 343 A C 1.845 179.393 177.584 -0.060 0.000 1.175 343 A CA 1.658 53.670 52.037 -0.042 0.000 0.628 343 A CB -0.890 18.091 19.000 -0.032 0.000 0.814 343 A HN 0.611 nan 8.150 nan 0.000 0.444 344 N N -0.597 118.068 118.700 -0.059 0.000 2.084 344 N HA -0.163 4.572 4.740 -0.008 0.000 0.190 344 N C 1.651 177.105 175.510 -0.093 0.000 1.030 344 N CA 1.200 54.211 53.050 -0.066 0.000 0.849 344 N CB -0.148 38.307 38.487 -0.053 0.000 1.012 344 N HN 0.367 nan 8.380 nan 0.000 0.423 345 E N 1.084 121.235 120.200 -0.081 0.000 2.110 345 E HA -0.124 4.221 4.350 -0.008 0.000 0.193 345 E C 2.039 178.540 176.600 -0.166 0.000 0.988 345 E CA 0.698 57.047 56.400 -0.085 0.000 0.804 345 E CB -0.182 29.498 29.700 -0.033 0.000 0.745 345 E HN 0.476 nan 8.360 nan 0.000 0.458 346 I N 0.367 120.806 120.570 -0.218 0.000 2.252 346 I HA -0.242 3.923 4.170 -0.008 0.000 0.245 346 I C 2.558 178.299 176.117 -0.628 0.000 1.102 346 I CA 0.976 62.028 61.300 -0.414 0.000 1.385 346 I CB -0.170 37.596 38.000 -0.390 0.000 1.064 346 I HN -0.022 nan 8.210 nan 0.000 0.414 347 R N 0.144 120.413 120.500 -0.384 0.000 2.115 347 R HA -0.118 4.217 4.340 -0.008 0.000 0.230 347 R C 2.419 178.519 176.300 -0.334 0.000 1.111 347 R CA 0.820 56.695 56.100 -0.375 0.000 0.976 347 R CB -0.233 29.984 30.300 -0.138 0.000 0.870 347 R HN 0.314 nan 8.270 nan 0.000 0.445 348 R N 0.572 120.917 120.500 -0.258 0.000 2.073 348 R HA -0.107 4.229 4.340 -0.008 0.000 0.234 348 R C 2.082 178.259 176.300 -0.205 0.000 1.134 348 R CA 1.590 57.576 56.100 -0.190 0.000 0.952 348 R CB -0.198 30.027 30.300 -0.126 0.000 0.850 348 R HN 0.179 nan 8.270 nan 0.000 0.433 349 A N 0.029 122.691 122.820 -0.263 0.000 1.930 349 A HA -0.210 4.105 4.320 -0.008 0.000 0.217 349 A C 1.992 179.333 177.584 -0.405 0.000 1.175 349 A CA 1.261 53.201 52.037 -0.162 0.000 0.627 349 A CB -0.827 18.109 19.000 -0.107 0.000 0.815 349 A HN 0.618 nan 8.150 nan 0.000 0.443 350 Y N 0.799 120.409 120.300 -1.151 0.000 2.145 350 Y HA -0.088 4.457 4.550 -0.008 0.000 0.286 350 Y C 2.624 178.230 175.900 -0.490 0.000 1.145 350 Y CA 1.172 58.580 58.100 -1.154 0.000 1.148 350 Y CB -0.780 36.688 38.460 -1.654 0.000 0.981 350 Y HN 0.294 nan 8.280 nan 0.000 0.507 351 A N 0.289 122.807 122.820 -0.503 0.000 1.908 351 A HA -0.268 4.047 4.320 -0.008 0.000 0.218 351 A C 2.124 179.561 177.584 -0.245 0.000 1.181 351 A CA 2.065 53.860 52.037 -0.402 0.000 0.627 351 A CB -0.805 18.056 19.000 -0.232 0.000 0.818 351 A HN 0.690 nan 8.150 nan 0.000 0.445 352 Q N -0.751 118.989 119.800 -0.100 0.000 2.119 352 Q HA -0.047 4.288 4.340 -0.008 0.000 0.201 352 Q C 2.379 178.535 176.000 0.260 0.000 0.972 352 Q CA 1.245 57.094 55.803 0.076 0.000 0.847 352 Q CB -0.383 28.434 28.738 0.132 0.000 0.903 352 Q HN 0.690 nan 8.270 nan 0.000 0.433 353 A N 0.580 123.506 122.820 0.178 0.000 1.933 353 A HA -0.157 4.158 4.320 -0.008 0.000 0.218 353 A C 1.912 179.463 177.584 -0.056 0.000 1.175 353 A CA 1.011 53.069 52.037 0.035 0.000 0.628 353 A CB -0.379 18.553 19.000 -0.115 0.000 0.814 353 A HN 0.246 nan 8.150 nan 0.000 0.444 354 L N -0.413 120.688 121.223 -0.203 0.000 2.275 354 L HA -0.035 4.300 4.340 -0.008 0.000 0.215 354 L C 2.128 178.938 176.870 -0.101 0.000 1.119 354 L CA 1.212 55.923 54.840 -0.215 0.000 0.790 354 L CB -0.585 41.246 42.059 -0.380 0.000 0.919 354 L HN 0.390 nan 8.230 nan 0.000 0.443 355 L N -1.824 119.367 121.223 -0.052 0.000 2.418 355 L HA 0.032 4.368 4.340 -0.008 0.000 0.218 355 L C 0.661 177.546 176.870 0.025 0.000 1.125 355 L CA -0.368 54.460 54.840 -0.021 0.000 0.835 355 L CB -0.168 41.875 42.059 -0.027 0.000 0.953 355 L HN -0.150 nan 8.230 nan 0.000 0.454 356 V N 1.385 121.341 119.914 0.070 0.000 2.617 356 V HA -0.135 3.980 4.120 -0.008 0.000 0.304 356 V C 0.479 176.602 176.094 0.048 0.000 1.040 356 V CA 0.215 62.572 62.300 0.094 0.000 1.149 356 V CB 0.491 32.384 31.823 0.115 0.000 0.914 356 V HN 0.160 nan 8.190 nan 0.000 0.487 357 D N 5.541 125.974 120.400 0.054 0.000 2.435 357 D HA 0.085 4.720 4.640 -0.008 0.000 0.230 357 D C 1.389 177.707 176.300 0.030 0.000 1.215 357 D CA -0.309 53.710 54.000 0.033 0.000 0.947 357 D CB 0.470 41.294 40.800 0.039 0.000 1.048 357 D HN 0.359 nan 8.370 nan 0.000 0.512 358 R N 2.767 123.275 120.500 0.014 0.000 2.105 358 R HA -0.149 4.186 4.340 -0.008 0.000 0.239 358 R C 1.757 178.050 176.300 -0.011 0.000 1.135 358 R CA 1.227 57.330 56.100 0.004 0.000 0.967 358 R CB -0.777 29.520 30.300 -0.005 0.000 0.861 358 R HN 0.476 nan 8.270 nan 0.000 0.442 359 A N 1.303 124.110 122.820 -0.022 0.000 1.873 359 A HA -0.034 4.281 4.320 -0.008 0.000 0.215 359 A C 2.450 179.984 177.584 -0.085 0.000 1.186 359 A CA 1.784 53.793 52.037 -0.047 0.000 0.616 359 A CB -0.649 18.324 19.000 -0.045 0.000 0.823 359 A HN 0.339 nan 8.150 nan 0.000 0.442 360 A N -0.540 122.232 122.820 -0.079 0.000 1.877 360 A HA -0.049 4.266 4.320 -0.008 0.000 0.216 360 A C 2.145 179.643 177.584 -0.144 0.000 1.186 360 A CA 1.788 53.726 52.037 -0.165 0.000 0.620 360 A CB -0.699 18.288 19.000 -0.021 0.000 0.822 360 A HN 0.670 nan 8.150 nan 0.000 0.443 361 L N 0.023 121.269 121.223 0.038 0.000 1.989 361 L HA -0.152 4.183 4.340 -0.008 0.000 0.211 361 L C 2.638 179.538 176.870 0.050 0.000 1.071 361 L CA 2.697 57.608 54.840 0.119 0.000 0.749 361 L CB -0.932 41.181 42.059 0.090 0.000 0.890 361 L HN 0.375 nan 8.230 nan 0.000 0.431 362 S N -0.665 115.028 115.700 -0.012 0.000 2.374 362 S HA -0.170 4.295 4.470 -0.008 0.000 0.227 362 S C 2.067 176.636 174.600 -0.053 0.000 1.037 362 S CA 1.448 59.632 58.200 -0.026 0.000 1.024 362 S CB -0.971 62.206 63.200 -0.038 0.000 0.861 362 S HN 0.684 nan 8.310 nan 0.000 0.456 363 G N -0.392 108.324 108.800 -0.139 0.000 2.421 363 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.216 363 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.216 363 G C 1.145 175.961 174.900 -0.139 0.000 1.171 363 G CA 1.037 46.018 45.100 -0.199 0.000 0.775 363 G HN 0.610 nan 8.290 nan 0.000 0.543 364 Y N 1.049 121.350 120.300 0.002 0.000 2.352 364 Y HA -0.040 4.505 4.550 -0.008 0.000 0.292 364 Y C 3.072 178.973 175.900 0.002 0.000 1.136 364 Y CA 1.087 59.188 58.100 0.003 0.000 1.227 364 Y CB -0.407 38.058 38.460 0.007 0.000 0.991 364 Y HN 0.312 nan 8.280 nan 0.000 0.545 365 Q N -0.289 119.590 119.800 0.132 0.000 2.049 365 Q HA -0.145 4.191 4.340 -0.008 0.000 0.198 365 Q C 2.004 178.032 176.000 0.047 0.000 0.971 365 Q CA 1.152 57.001 55.803 0.075 0.000 0.833 365 Q CB -0.063 28.702 28.738 0.045 0.000 0.896 365 Q HN 0.363 nan 8.270 nan 0.000 0.434 366 E N 0.991 121.207 120.200 0.026 0.000 2.110 366 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 366 E C 0.987 177.601 176.600 0.023 0.000 0.988 366 E CA 0.963 57.371 56.400 0.013 0.000 0.804 366 E CB -0.056 29.640 29.700 -0.007 0.000 0.745 366 E HN 0.346 nan 8.360 nan 0.000 0.458 367 D N 0.182 120.606 120.400 0.040 0.000 2.328 367 D HA 0.016 4.651 4.640 -0.008 0.000 0.226 367 D C -0.298 176.038 176.300 0.060 0.000 1.066 367 D CA -0.042 53.988 54.000 0.050 0.000 0.861 367 D CB -0.305 40.534 40.800 0.064 0.000 0.912 367 D HN 0.157 nan 8.370 nan 0.000 0.521 368 N N 1.342 120.077 118.700 0.059 0.000 2.721 368 N HA -0.189 4.546 4.740 -0.008 0.000 0.249 368 N C -0.630 174.912 175.510 0.053 0.000 1.072 368 N CA 0.402 53.481 53.050 0.049 0.000 0.710 368 N CB -0.620 37.885 38.487 0.031 0.000 0.993 368 N HN 0.088 nan 8.380 nan 0.000 0.547 369 D N -0.016 120.437 120.400 0.088 0.000 2.563 369 D HA 0.455 5.090 4.640 -0.008 0.000 0.222 369 D C 1.103 177.404 176.300 0.001 0.000 1.145 369 D CA 0.285 54.318 54.000 0.056 0.000 1.001 369 D CB 0.094 40.975 40.800 0.136 0.000 1.049 369 D HN 0.369 nan 8.370 nan 0.000 0.515 370 A N 3.341 126.159 122.820 -0.003 0.000 1.917 370 A HA -0.197 4.118 4.320 -0.008 0.000 0.219 370 A C 2.092 179.648 177.584 -0.048 0.000 1.182 370 A CA 1.141 53.171 52.037 -0.012 0.000 0.633 370 A CB -0.566 18.431 19.000 -0.003 0.000 0.819 370 A HN 0.600 nan 8.150 nan 0.000 0.448 371 L N -1.393 119.786 121.223 -0.072 0.000 2.017 371 L HA -0.181 4.154 4.340 -0.008 0.000 0.208 371 L C 2.443 179.209 176.870 -0.173 0.000 1.073 371 L CA 1.870 56.653 54.840 -0.096 0.000 0.745 371 L CB -0.214 41.793 42.059 -0.086 0.000 0.894 371 L HN 0.288 nan 8.230 nan 0.000 0.432 372 M N -0.681 118.726 119.600 -0.322 0.000 2.319 372 M HA -0.043 4.432 4.480 -0.008 0.000 0.265 372 M C 2.387 178.374 176.300 -0.522 0.000 1.068 372 M CA 1.421 56.342 55.300 -0.631 0.000 1.118 372 M CB -1.433 30.348 32.600 -1.365 0.000 1.395 372 M HN 0.469 nan 8.290 nan 0.000 0.435 373 A N -0.687 121.985 122.820 -0.246 0.000 1.898 373 A HA -0.142 4.173 4.320 -0.008 0.000 0.216 373 A C 2.392 179.992 177.584 0.027 0.000 1.181 373 A CA 2.296 54.341 52.037 0.014 0.000 0.620 373 A CB -1.077 17.968 19.000 0.076 0.000 0.819 373 A HN 0.424 nan 8.150 nan 0.000 0.442 374 T N -1.037 113.517 114.554 0.000 0.000 2.857 374 T HA -0.107 4.238 4.350 -0.008 0.000 0.266 374 T C 1.906 176.633 174.700 0.044 0.000 1.048 374 T CA 1.764 63.893 62.100 0.049 0.000 1.139 374 T CB -0.211 68.681 68.868 0.041 0.000 0.874 374 T HN 0.585 nan 8.240 nan 0.000 0.455 375 E N 0.480 120.665 120.200 -0.025 0.000 2.150 375 E HA -0.072 4.273 4.350 -0.008 0.000 0.193 375 E C 2.118 178.722 176.600 0.008 0.000 0.985 375 E CA 1.576 57.957 56.400 -0.032 0.000 0.814 375 E CB -0.646 29.002 29.700 -0.087 0.000 0.752 375 E HN 0.399 nan 8.360 nan 0.000 0.466 376 T N 0.732 115.303 114.554 0.028 0.000 2.788 376 T HA -0.069 4.276 4.350 -0.008 0.000 0.268 376 T C 1.702 176.482 174.700 0.133 0.000 1.044 376 T CA 1.202 63.361 62.100 0.100 0.000 1.139 376 T CB -0.147 68.831 68.868 0.183 0.000 0.867 376 T HN 0.143 nan 8.240 nan 0.000 0.454 377 L N 0.254 121.579 121.223 0.169 0.000 2.072 377 L HA -0.015 4.320 4.340 -0.008 0.000 0.205 377 L C 2.731 179.733 176.870 0.220 0.000 1.079 377 L CA 0.910 55.926 54.840 0.294 0.000 0.752 377 L CB -0.362 41.924 42.059 0.378 0.000 0.906 377 L HN 0.044 nan 8.230 nan 0.000 0.436 378 K N 0.505 120.981 120.400 0.126 0.000 2.147 378 K HA -0.138 4.177 4.320 -0.008 0.000 0.205 378 K C 2.115 178.701 176.600 -0.023 0.000 1.049 378 K CA 1.208 57.508 56.287 0.021 0.000 0.936 378 K CB -0.290 32.193 32.500 -0.030 0.000 0.722 378 K HN 0.309 nan 8.250 nan 0.000 0.446 379 R N 0.111 120.610 120.500 -0.001 0.000 2.120 379 R HA -0.070 4.265 4.340 -0.008 0.000 0.234 379 R C 2.249 178.524 176.300 -0.042 0.000 1.123 379 R CA 1.247 57.332 56.100 -0.025 0.000 0.975 379 R CB -0.220 30.081 30.300 0.000 0.000 0.866 379 R HN 0.163 nan 8.270 nan 0.000 0.446 380 A N 0.114 122.932 122.820 -0.003 0.000 1.855 380 A HA -0.160 4.155 4.320 -0.008 0.000 0.213 380 A C 1.922 179.415 177.584 -0.152 0.000 1.195 380 A CA 0.764 52.797 52.037 -0.007 0.000 0.610 380 A CB -0.683 18.412 19.000 0.159 0.000 0.837 380 A HN 0.390 nan 8.150 nan 0.000 0.444 381 Y N 0.936 120.937 120.300 -0.498 0.000 2.224 381 Y HA -0.166 4.379 4.550 -0.008 0.000 0.289 381 Y C 2.352 178.013 175.900 -0.400 0.000 1.146 381 Y CA 1.912 59.556 58.100 -0.759 0.000 1.182 381 Y CB -0.233 37.606 38.460 -1.036 0.000 0.983 381 Y HN 0.230 nan 8.280 nan 0.000 0.524 382 R N -0.326 119.931 120.500 -0.405 0.000 2.237 382 R HA -0.022 4.314 4.340 -0.008 0.000 0.219 382 R C 0.424 176.528 176.300 -0.326 0.000 1.080 382 R CA 0.936 56.799 56.100 -0.395 0.000 0.995 382 R CB -0.582 29.588 30.300 -0.216 0.000 0.875 382 R HN 0.170 nan 8.270 nan 0.000 0.462 383 T N 1.709 116.102 114.554 -0.269 0.000 2.853 383 T HA -0.044 4.301 4.350 -0.008 0.000 0.298 383 T C -0.122 174.444 174.700 -0.224 0.000 0.978 383 T CA 0.012 61.990 62.100 -0.203 0.000 1.152 383 T CB 0.805 69.580 68.868 -0.155 0.000 0.914 383 T HN 0.002 nan 8.240 nan 0.000 0.539 384 D N 3.320 123.610 120.400 -0.182 0.000 2.374 384 D HA 0.106 4.741 4.640 -0.008 0.000 0.240 384 D C 1.105 177.326 176.300 -0.132 0.000 1.229 384 D CA -0.717 53.184 54.000 -0.164 0.000 0.895 384 D CB 0.432 41.153 40.800 -0.132 0.000 1.046 384 D HN 0.342 nan 8.370 nan 0.000 0.498 385 V N 1.681 121.515 119.914 -0.134 0.000 3.633 385 V HA 0.117 4.232 4.120 -0.008 0.000 0.283 385 V C 1.698 177.751 176.094 -0.068 0.000 1.305 385 V CA 0.111 62.348 62.300 -0.105 0.000 1.153 385 V CB -0.016 31.736 31.823 -0.118 0.000 0.950 385 V HN 0.293 nan 8.190 nan 0.000 0.432 386 E N 2.579 122.740 120.200 -0.066 0.000 2.097 386 E HA -0.128 4.217 4.350 -0.008 0.000 0.196 386 E C -0.160 176.441 176.600 0.002 0.000 1.000 386 E CA 2.402 58.779 56.400 -0.039 0.000 0.804 386 E CB -1.456 28.218 29.700 -0.043 0.000 0.740 386 E HN 0.511 nan 8.360 nan 0.000 0.454 387 P HA -0.106 nan 4.420 nan 0.000 0.216 387 P C 1.224 178.653 177.300 0.215 0.000 1.150 387 P CA 1.304 64.475 63.100 0.119 0.000 0.837 387 P CB -0.032 31.740 31.700 0.120 0.000 0.786 388 I N -1.464 119.196 120.570 0.151 0.000 2.252 388 I HA -0.204 3.961 4.170 -0.008 0.000 0.245 388 I C 2.205 178.373 176.117 0.085 0.000 1.102 388 I CA 1.246 62.654 61.300 0.180 0.000 1.385 388 I CB -0.615 37.416 38.000 0.052 0.000 1.064 388 I HN -0.103 nan 8.210 nan 0.000 0.414 389 L N 0.537 121.775 121.223 0.025 0.000 2.017 389 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 389 L C 2.901 179.772 176.870 0.002 0.000 1.073 389 L CA 1.387 56.226 54.840 -0.001 0.000 0.745 389 L CB -0.938 41.104 42.059 -0.028 0.000 0.894 389 L HN 0.222 nan 8.230 nan 0.000 0.432 390 A N 0.137 122.960 122.820 0.005 0.000 1.902 390 A HA -0.243 4.072 4.320 -0.008 0.000 0.217 390 A C 2.214 179.778 177.584 -0.033 0.000 1.181 390 A CA 1.890 53.921 52.037 -0.009 0.000 0.623 390 A CB -0.454 18.544 19.000 -0.004 0.000 0.818 390 A HN 0.388 nan 8.150 nan 0.000 0.443 391 E N 0.335 120.504 120.200 -0.051 0.000 2.072 391 E HA -0.041 4.305 4.350 -0.008 0.000 0.191 391 E C 2.003 178.545 176.600 -0.097 0.000 0.985 391 E CA 1.534 57.837 56.400 -0.161 0.000 0.801 391 E CB -0.502 28.951 29.700 -0.411 0.000 0.750 391 E HN 0.451 nan 8.360 nan 0.000 0.452 392 A N 0.846 123.647 122.820 -0.031 0.000 1.908 392 A HA -0.209 4.106 4.320 -0.008 0.000 0.218 392 A C 2.253 179.836 177.584 -0.002 0.000 1.181 392 A CA 1.769 53.802 52.037 -0.006 0.000 0.627 392 A CB -0.495 18.515 19.000 0.017 0.000 0.818 392 A HN 0.212 nan 8.150 nan 0.000 0.445 393 R N -1.185 119.312 120.500 -0.004 0.000 2.070 393 R HA -0.103 4.233 4.340 -0.008 0.000 0.233 393 R C 2.574 178.871 176.300 -0.005 0.000 1.137 393 R CA 1.461 57.563 56.100 0.004 0.000 0.945 393 R CB -0.372 29.928 30.300 0.000 0.000 0.845 393 R HN 0.546 nan 8.270 nan 0.000 0.430 394 R N 1.105 121.590 120.500 -0.025 0.000 2.103 394 R HA -0.154 4.181 4.340 -0.008 0.000 0.242 394 R C 2.107 178.389 176.300 -0.029 0.000 1.142 394 R CA 1.685 57.766 56.100 -0.033 0.000 0.960 394 R CB -0.052 30.212 30.300 -0.061 0.000 0.858 394 R HN 0.178 nan 8.270 nan 0.000 0.439 395 R N -0.741 119.736 120.500 -0.039 0.000 2.235 395 R HA -0.037 4.298 4.340 -0.008 0.000 0.213 395 R C 1.366 177.667 176.300 0.002 0.000 1.059 395 R CA 1.536 57.619 56.100 -0.028 0.000 0.997 395 R CB 0.122 30.398 30.300 -0.040 0.000 0.884 395 R HN 0.357 nan 8.270 nan 0.000 0.462 396 T N -3.764 110.799 114.554 0.015 0.000 3.174 396 T HA 0.324 4.669 4.350 -0.008 0.000 0.269 396 T C 1.074 175.798 174.700 0.041 0.000 1.017 396 T CA 0.204 62.326 62.100 0.036 0.000 0.899 396 T CB 1.170 70.073 68.868 0.058 0.000 1.077 396 T HN 0.310 nan 8.240 nan 0.000 0.552 397 G N 0.075 108.896 108.800 0.035 0.000 2.175 397 G HA2 -0.062 3.893 3.960 -0.008 0.000 0.244 397 G HA3 -0.062 3.893 3.960 -0.008 0.000 0.244 397 G C 0.483 175.413 174.900 0.051 0.000 0.982 397 G CA -0.254 44.878 45.100 0.053 0.000 0.641 397 G HN 1.006 nan 8.290 nan 0.000 0.527 398 G N -0.342 108.477 108.800 0.032 0.000 2.531 398 G HA2 0.822 4.777 3.960 -0.008 0.000 0.281 398 G HA3 0.822 4.777 3.960 -0.008 0.000 0.281 398 G C 0.194 175.103 174.900 0.016 0.000 1.382 398 G CA 0.243 45.358 45.100 0.025 0.000 1.045 398 G HN 1.509 nan 8.290 nan 0.000 0.533 399 A N -1.437 121.390 122.820 0.012 0.000 2.324 399 A HA 0.575 4.890 4.320 -0.008 0.000 0.330 399 A C 1.126 178.709 177.584 -0.001 0.000 1.165 399 A CA -0.501 51.541 52.037 0.008 0.000 0.813 399 A CB 1.689 20.700 19.000 0.017 0.000 1.197 399 A HN 0.661 nan 8.150 nan 0.000 0.484 400 V N 1.054 120.965 119.914 -0.005 0.000 2.343 400 V HA -0.099 4.016 4.120 -0.008 0.000 0.247 400 V C 0.787 176.878 176.094 -0.006 0.000 1.051 400 V CA 2.399 64.692 62.300 -0.011 0.000 1.036 400 V CB -0.301 31.514 31.823 -0.014 0.000 0.654 400 V HN 0.884 nan 8.190 nan 0.000 0.451 401 D N -1.360 119.041 120.400 0.001 0.000 2.408 401 D HA 0.237 4.872 4.640 -0.008 0.000 0.261 401 D C -1.987 174.322 176.300 0.015 0.000 1.190 401 D CA -2.033 51.969 54.000 0.004 0.000 0.910 401 D CB 1.969 42.774 40.800 0.007 0.000 1.097 401 D HN 0.060 nan 8.370 nan 0.000 0.522 402 P HA -0.174 nan 4.420 nan 0.000 0.214 402 P C 1.671 178.997 177.300 0.044 0.000 1.163 402 P CA 0.689 63.795 63.100 0.010 0.000 0.889 402 P CB 0.488 32.173 31.700 -0.024 0.000 0.790 403 V N -0.205 119.727 119.914 0.030 0.000 2.407 403 V HA -0.241 3.874 4.120 -0.008 0.000 0.248 403 V C 2.463 178.636 176.094 0.133 0.000 1.055 403 V CA 2.171 64.518 62.300 0.079 0.000 1.049 403 V CB -1.731 30.113 31.823 0.036 0.000 0.662 403 V HN 0.105 nan 8.190 nan 0.000 0.455 404 A N -0.280 122.585 122.820 0.075 0.000 1.902 404 A HA -0.218 4.097 4.320 -0.008 0.000 0.217 404 A C 2.406 180.028 177.584 0.063 0.000 1.181 404 A CA 2.503 54.575 52.037 0.060 0.000 0.623 404 A CB -0.944 18.075 19.000 0.033 0.000 0.818 404 A HN 0.494 nan 8.150 nan 0.000 0.443 405 T N -1.555 113.040 114.554 0.068 0.000 2.777 405 T HA -0.145 4.201 4.350 -0.008 0.000 0.266 405 T C 1.784 176.537 174.700 0.088 0.000 1.040 405 T CA 1.569 63.706 62.100 0.061 0.000 1.141 405 T CB -0.434 68.466 68.868 0.053 0.000 0.868 405 T HN 0.570 nan 8.240 nan 0.000 0.444 406 Y N 2.377 122.675 120.300 -0.004 0.000 2.097 406 Y HA -0.177 4.368 4.550 -0.008 0.000 0.282 406 Y C 2.464 178.386 175.900 0.037 0.000 1.152 406 Y CA 1.378 59.480 58.100 0.002 0.000 1.136 406 Y CB -0.227 38.221 38.460 -0.019 0.000 0.975 406 Y HN 0.005 nan 8.280 nan 0.000 0.498 407 R N -0.100 120.394 120.500 -0.009 0.000 2.096 407 R HA -0.108 4.227 4.340 -0.008 0.000 0.235 407 R C 2.494 178.741 176.300 -0.088 0.000 1.127 407 R CA 1.078 57.120 56.100 -0.096 0.000 0.968 407 R CB -0.650 29.667 30.300 0.029 0.000 0.861 407 R HN 0.457 nan 8.270 nan 0.000 0.440 408 A N 1.117 123.916 122.820 -0.035 0.000 1.972 408 A HA -0.169 4.146 4.320 -0.008 0.000 0.219 408 A C 2.203 179.764 177.584 -0.038 0.000 1.169 408 A CA 1.797 53.819 52.037 -0.026 0.000 0.635 408 A CB -0.448 18.549 19.000 -0.005 0.000 0.810 408 A HN 0.435 nan 8.150 nan 0.000 0.446 409 S N -1.340 114.330 115.700 -0.051 0.000 2.428 409 S HA 0.261 4.726 4.470 -0.008 0.000 0.230 409 S C 1.580 176.152 174.600 -0.046 0.000 1.014 409 S CA 1.307 59.489 58.200 -0.030 0.000 0.957 409 S CB -0.716 62.484 63.200 0.001 0.000 0.784 409 S HN 1.991 nan 8.310 nan 0.000 0.499 410 G N 0.276 109.008 108.800 -0.112 0.000 2.160 410 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.251 410 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.251 410 G C 0.190 175.029 174.900 -0.102 0.000 1.008 410 G CA 0.471 45.506 45.100 -0.108 0.000 0.724 410 G HN 0.617 nan 8.290 nan 0.000 0.514 411 Y N 0.881 121.016 120.300 -0.276 0.000 2.097 411 Y HA -0.201 4.344 4.550 -0.008 0.000 0.282 411 Y C 2.823 178.653 175.900 -0.116 0.000 1.152 411 Y CA 2.845 60.838 58.100 -0.179 0.000 1.136 411 Y CB -0.222 38.140 38.460 -0.162 0.000 0.975 411 Y HN 0.331 nan 8.280 nan 0.000 0.498 412 R N 0.989 121.446 120.500 -0.073 0.000 2.096 412 R HA -0.203 4.132 4.340 -0.008 0.000 0.240 412 R C 2.231 178.478 176.300 -0.088 0.000 1.139 412 R CA 1.937 58.034 56.100 -0.004 0.000 0.952 412 R CB -1.272 29.073 30.300 0.075 0.000 0.854 412 R HN 0.453 nan 8.270 nan 0.000 0.436 413 A N 0.679 123.442 122.820 -0.095 0.000 1.933 413 A HA -0.154 4.162 4.320 -0.008 0.000 0.218 413 A C 2.271 179.790 177.584 -0.110 0.000 1.175 413 A CA 1.554 53.544 52.037 -0.078 0.000 0.628 413 A CB -0.660 18.303 19.000 -0.062 0.000 0.814 413 A HN 0.462 nan 8.150 nan 0.000 0.444 414 R N 0.331 120.730 120.500 -0.169 0.000 2.080 414 R HA -0.142 4.193 4.340 -0.008 0.000 0.236 414 R C 2.016 178.187 176.300 -0.215 0.000 1.137 414 R CA 2.498 58.483 56.100 -0.191 0.000 0.943 414 R CB -0.676 29.479 30.300 -0.243 0.000 0.846 414 R HN 0.504 nan 8.270 nan 0.000 0.431 415 V N -1.477 118.235 119.914 -0.337 0.000 2.759 415 V HA 0.058 4.173 4.120 -0.008 0.000 0.256 415 V C 2.302 178.331 176.094 -0.108 0.000 1.080 415 V CA 1.457 63.612 62.300 -0.241 0.000 1.101 415 V CB -0.833 30.811 31.823 -0.298 0.000 0.698 415 V HN 0.405 nan 8.190 nan 0.000 0.477 416 A N 0.753 123.520 122.820 -0.089 0.000 1.969 416 A HA 0.237 4.552 4.320 -0.008 0.000 0.218 416 A C 2.367 179.933 177.584 -0.031 0.000 1.169 416 A CA 1.749 53.764 52.037 -0.036 0.000 0.635 416 A CB -0.753 18.233 19.000 -0.024 0.000 0.810 416 A HN 0.915 nan 8.150 nan 0.000 0.445 417 A N -0.404 122.388 122.820 -0.047 0.000 2.123 417 A HA 0.046 4.361 4.320 -0.008 0.000 0.214 417 A C 1.716 179.283 177.584 -0.028 0.000 1.152 417 A CA 1.152 53.169 52.037 -0.033 0.000 0.728 417 A CB -0.224 18.753 19.000 -0.038 0.000 0.814 417 A HN 0.631 nan 8.150 nan 0.000 0.464 418 E N -0.548 119.630 120.200 -0.037 0.000 2.307 418 E HA 0.072 4.417 4.350 -0.008 0.000 0.195 418 E C 0.128 176.725 176.600 -0.006 0.000 0.975 418 E CA 0.034 56.420 56.400 -0.023 0.000 0.878 418 E CB 0.273 29.952 29.700 -0.034 0.000 0.845 418 E HN 0.428 nan 8.360 nan 0.000 0.488 419 R N 1.916 122.413 120.500 -0.005 0.000 2.393 419 R HA 0.344 4.680 4.340 -0.008 0.000 0.310 419 R C -2.634 173.676 176.300 0.015 0.000 0.968 419 R CA -1.981 54.127 56.100 0.013 0.000 0.867 419 R CB 1.075 31.388 30.300 0.021 0.000 1.124 419 R HN -0.122 nan 8.270 nan 0.000 0.450 420 P HA 0.151 nan 4.420 nan 0.000 0.282 420 P C -0.910 176.405 177.300 0.025 0.000 1.262 420 P CA -0.185 62.927 63.100 0.021 0.000 0.773 420 P CB 1.402 33.115 31.700 0.021 0.000 0.879 421 A N 2.653 125.488 122.820 0.025 0.000 2.272 421 A HA 0.317 4.632 4.320 -0.008 0.000 0.275 421 A C 1.634 179.234 177.584 0.026 0.000 1.096 421 A CA -0.065 51.990 52.037 0.029 0.000 0.822 421 A CB 0.002 19.021 19.000 0.032 0.000 1.088 421 A HN 0.456 nan 8.150 nan 0.000 0.495 422 S N -1.356 114.360 115.700 0.027 0.000 2.370 422 S HA 0.001 4.466 4.470 -0.008 0.000 0.226 422 S C 0.788 175.401 174.600 0.022 0.000 1.033 422 S CA 1.622 59.835 58.200 0.022 0.000 1.011 422 S CB -0.612 62.600 63.200 0.019 0.000 0.852 422 S HN 1.537 nan 8.310 nan 0.000 0.457 423 V N -3.106 116.824 119.914 0.026 0.000 3.012 423 V HA 0.988 5.103 4.120 -0.008 0.000 0.307 423 V C -0.782 175.328 176.094 0.027 0.000 1.166 423 V CA -0.535 61.780 62.300 0.025 0.000 0.974 423 V CB 1.385 33.224 31.823 0.027 0.000 1.040 423 V HN 0.324 nan 8.190 nan 0.000 0.428 424 A N 0.000 122.834 122.820 0.023 0.000 2.254 424 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 424 A CA 0.000 52.050 52.037 0.022 0.000 0.836 424 A CB 0.000 19.013 19.000 0.022 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486