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 2i56_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA 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 0.000 175.827 175.800 0.045 0.000 0.967 4 F CA 0.000 58.014 58.000 0.023 0.000 1.383 4 F CB 0.000 39.010 39.000 0.017 0.000 1.145 5 R N 1.271 121.891 120.500 0.200 0.000 2.081 5 R HA 0.090 4.431 4.340 0.002 0.000 0.235 5 R C 0.413 176.834 176.300 0.201 0.000 1.131 5 R CA 1.151 57.364 56.100 0.188 0.000 0.960 5 R CB 0.202 30.545 30.300 0.071 0.000 0.856 5 R HN 0.265 nan 8.270 nan 0.000 0.436 6 I N 1.123 121.784 120.570 0.153 0.000 2.354 6 I HA 0.227 4.398 4.170 0.002 0.000 0.292 6 I C 0.220 176.386 176.117 0.082 0.000 0.989 6 I CA -1.504 59.861 61.300 0.109 0.000 1.188 6 I CB 1.058 39.090 38.000 0.055 0.000 1.342 6 I HN -0.050 nan 8.210 nan 0.000 0.457 7 A N 6.241 129.091 122.820 0.049 0.000 2.567 7 A HA 0.018 4.339 4.320 0.002 0.000 0.240 7 A C 1.298 178.820 177.584 -0.103 0.000 1.053 7 A CA 0.159 52.186 52.037 -0.017 0.000 0.755 7 A CB 0.087 19.084 19.000 -0.006 0.000 0.978 7 A HN 0.829 nan 8.150 nan 0.000 0.507 8 Q N 1.227 120.886 119.800 -0.236 0.000 2.135 8 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 8 Q C 1.309 177.213 176.000 -0.160 0.000 0.981 8 Q CA 1.933 57.560 55.803 -0.292 0.000 0.856 8 Q CB -0.184 28.276 28.738 -0.464 0.000 0.902 8 Q HN 1.053 nan 8.270 nan 0.000 0.425 9 D N -0.203 120.128 120.400 -0.115 0.000 2.178 9 D HA -0.133 4.508 4.640 0.002 0.000 0.201 9 D C 1.714 177.981 176.300 -0.056 0.000 0.980 9 D CA 0.891 54.846 54.000 -0.075 0.000 0.842 9 D CB -0.348 40.419 40.800 -0.055 0.000 0.948 9 D HN 0.037 nan 8.370 nan 0.000 0.472 10 V N 0.488 120.373 119.914 -0.050 0.000 2.307 10 V HA -0.208 3.913 4.120 0.002 0.000 0.245 10 V C 2.710 178.785 176.094 -0.032 0.000 1.045 10 V CA 1.303 63.584 62.300 -0.032 0.000 1.024 10 V CB -0.448 31.364 31.823 -0.019 0.000 0.651 10 V HN 0.192 nan 8.190 nan 0.000 0.449 11 V N 0.582 120.470 119.914 -0.043 0.000 2.287 11 V HA -0.289 3.832 4.120 0.002 0.000 0.248 11 V C 2.764 178.833 176.094 -0.041 0.000 1.053 11 V CA 2.171 64.448 62.300 -0.038 0.000 1.027 11 V CB -1.313 30.479 31.823 -0.051 0.000 0.646 11 V HN 0.552 nan 8.190 nan 0.000 0.447 12 A N -0.060 122.726 122.820 -0.056 0.000 1.883 12 A HA -0.285 4.036 4.320 0.002 0.000 0.217 12 A C 2.442 180.004 177.584 -0.037 0.000 1.186 12 A CA 2.235 54.242 52.037 -0.050 0.000 0.624 12 A CB -0.639 18.325 19.000 -0.059 0.000 0.822 12 A HN 0.472 nan 8.150 nan 0.000 0.444 13 R N -0.591 119.889 120.500 -0.034 0.000 2.083 13 R HA -0.164 4.177 4.340 0.002 0.000 0.237 13 R C 1.895 178.182 176.300 -0.021 0.000 1.137 13 R CA 1.749 57.833 56.100 -0.026 0.000 0.951 13 R CB -0.235 30.050 30.300 -0.024 0.000 0.851 13 R HN 0.481 nan 8.270 nan 0.000 0.434 14 E N 0.298 120.487 120.200 -0.018 0.000 2.150 14 E HA -0.129 4.222 4.350 0.002 0.000 0.193 14 E C 1.636 178.227 176.600 -0.014 0.000 0.985 14 E CA 1.008 57.401 56.400 -0.012 0.000 0.814 14 E CB -0.370 29.327 29.700 -0.006 0.000 0.752 14 E HN 0.529 nan 8.360 nan 0.000 0.466 15 N N 0.707 119.396 118.700 -0.019 0.000 2.142 15 N HA -0.136 4.605 4.740 0.002 0.000 0.186 15 N C 1.253 176.750 175.510 -0.022 0.000 1.023 15 N CA 0.989 54.026 53.050 -0.021 0.000 0.852 15 N CB -0.022 38.449 38.487 -0.027 0.000 0.998 15 N HN 0.055 nan 8.380 nan 0.000 0.424 16 D N 0.550 120.936 120.400 -0.023 0.000 2.117 16 D HA -0.134 4.507 4.640 0.002 0.000 0.197 16 D C 1.867 178.156 176.300 -0.018 0.000 0.987 16 D CA 0.808 54.795 54.000 -0.022 0.000 0.829 16 D CB -0.053 40.733 40.800 -0.022 0.000 0.961 16 D HN 0.129 nan 8.370 nan 0.000 0.460 17 R N 0.344 120.834 120.500 -0.016 0.000 2.159 17 R HA -0.030 4.311 4.340 0.002 0.000 0.237 17 R C 1.188 177.481 176.300 -0.011 0.000 1.131 17 R CA 1.108 57.201 56.100 -0.012 0.000 0.982 17 R CB 0.167 30.460 30.300 -0.011 0.000 0.868 17 R HN 0.125 nan 8.270 nan 0.000 0.453 18 R N -1.170 119.323 120.500 -0.012 0.000 2.437 18 R HA 0.247 4.588 4.340 0.002 0.000 0.257 18 R C 1.675 177.967 176.300 -0.013 0.000 0.927 18 R CA 0.345 56.439 56.100 -0.011 0.000 1.078 18 R CB 0.674 30.968 30.300 -0.009 0.000 1.161 18 R HN 0.117 nan 8.270 nan 0.000 0.529 19 A N 1.071 123.880 122.820 -0.017 0.000 1.883 19 A HA -0.234 4.087 4.320 0.002 0.000 0.217 19 A C 2.162 179.736 177.584 -0.017 0.000 1.186 19 A CA 2.139 54.163 52.037 -0.022 0.000 0.624 19 A CB -0.636 18.349 19.000 -0.025 0.000 0.822 19 A HN 0.281 nan 8.150 nan 0.000 0.444 20 S N -0.450 115.243 115.700 -0.012 0.000 2.359 20 S HA -0.105 4.366 4.470 0.002 0.000 0.224 20 S C 2.185 176.784 174.600 -0.002 0.000 1.035 20 S CA 1.869 60.064 58.200 -0.007 0.000 1.018 20 S CB -0.540 62.656 63.200 -0.007 0.000 0.876 20 S HN 0.891 nan 8.310 nan 0.000 0.448 21 A N 1.206 124.025 122.820 -0.002 0.000 1.930 21 A HA 0.036 4.357 4.320 0.002 0.000 0.217 21 A C 2.164 179.755 177.584 0.012 0.000 1.175 21 A CA 1.601 53.639 52.037 0.002 0.000 0.627 21 A CB -0.870 18.129 19.000 -0.001 0.000 0.815 21 A HN 0.585 nan 8.150 nan 0.000 0.443 22 L N 0.114 121.342 121.223 0.009 0.000 2.017 22 L HA -0.145 4.196 4.340 0.002 0.000 0.208 22 L C 2.247 179.146 176.870 0.048 0.000 1.073 22 L CA 2.696 57.550 54.840 0.023 0.000 0.745 22 L CB -0.661 41.395 42.059 -0.005 0.000 0.894 22 L HN 0.453 nan 8.230 nan 0.000 0.432 23 K N -0.797 119.616 120.400 0.020 0.000 2.009 23 K HA -0.212 4.109 4.320 0.002 0.000 0.210 23 K C 1.979 178.620 176.600 0.068 0.000 1.049 23 K CA 1.744 58.051 56.287 0.034 0.000 0.929 23 K CB -0.102 32.401 32.500 0.006 0.000 0.714 23 K HN 0.359 nan 8.250 nan 0.000 0.440 24 E N 1.174 121.398 120.200 0.040 0.000 2.058 24 E HA -0.201 4.150 4.350 0.002 0.000 0.194 24 E C 1.848 178.470 176.600 0.037 0.000 0.997 24 E CA 1.333 57.752 56.400 0.031 0.000 0.801 24 E CB -0.372 29.336 29.700 0.013 0.000 0.746 24 E HN 0.440 nan 8.360 nan 0.000 0.450 25 D N -0.181 120.244 120.400 0.041 0.000 2.117 25 D HA -0.149 4.492 4.640 0.002 0.000 0.198 25 D C 1.982 178.308 176.300 0.044 0.000 0.982 25 D CA 0.783 54.800 54.000 0.028 0.000 0.828 25 D CB -0.483 40.330 40.800 0.022 0.000 0.967 25 D HN 0.214 nan 8.370 nan 0.000 0.464 26 Y N 2.013 122.296 120.300 -0.029 0.000 2.145 26 Y HA -0.182 4.369 4.550 0.002 0.000 0.286 26 Y C 2.155 178.039 175.900 -0.027 0.000 1.145 26 Y CA 1.738 59.820 58.100 -0.029 0.000 1.148 26 Y CB 0.058 38.503 38.460 -0.025 0.000 0.981 26 Y HN -0.033 nan 8.280 nan 0.000 0.507 27 E N -0.228 120.071 120.200 0.165 0.000 2.150 27 E HA -0.165 4.186 4.350 0.002 0.000 0.193 27 E C 2.299 178.888 176.600 -0.018 0.000 0.985 27 E CA 0.745 57.192 56.400 0.078 0.000 0.814 27 E CB -0.258 29.497 29.700 0.091 0.000 0.752 27 E HN 0.578 nan 8.360 nan 0.000 0.466 28 A N 1.480 124.286 122.820 -0.024 0.000 1.873 28 A HA -0.136 4.185 4.320 0.002 0.000 0.215 28 A C 2.184 179.717 177.584 -0.085 0.000 1.186 28 A CA 0.903 52.913 52.037 -0.044 0.000 0.616 28 A CB -0.468 18.511 19.000 -0.034 0.000 0.823 28 A HN 0.227 nan 8.150 nan 0.000 0.442 29 L N 0.246 121.393 121.223 -0.127 0.000 2.093 29 L HA 0.021 4.362 4.340 0.002 0.000 0.208 29 L C 2.307 179.050 176.870 -0.212 0.000 1.085 29 L CA 2.207 56.943 54.840 -0.175 0.000 0.755 29 L CB -1.035 40.891 42.059 -0.222 0.000 0.904 29 L HN 0.285 nan 8.230 nan 0.000 0.435 30 G N -0.887 107.754 108.800 -0.265 0.000 2.418 30 G HA2 -0.268 3.692 3.960 0.002 0.000 0.217 30 G HA3 -0.268 3.692 3.960 0.002 0.000 0.217 30 G C 1.596 176.423 174.900 -0.122 0.000 1.158 30 G CA 0.829 45.790 45.100 -0.232 0.000 0.771 30 G HN 0.631 nan 8.290 nan 0.000 0.545 31 A N 1.065 123.833 122.820 -0.087 0.000 1.898 31 A HA -0.113 4.208 4.320 0.002 0.000 0.216 31 A C 2.227 179.774 177.584 -0.061 0.000 1.181 31 A CA 1.894 53.897 52.037 -0.057 0.000 0.620 31 A CB -0.602 18.374 19.000 -0.041 0.000 0.819 31 A HN 0.445 nan 8.150 nan 0.000 0.442 32 N N 0.415 119.071 118.700 -0.073 0.000 2.084 32 N HA -0.126 4.614 4.740 0.002 0.000 0.190 32 N C 1.757 177.225 175.510 -0.070 0.000 1.030 32 N CA 1.690 54.699 53.050 -0.068 0.000 0.849 32 N CB -0.278 38.163 38.487 -0.077 0.000 1.012 32 N HN 0.505 nan 8.380 nan 0.000 0.423 33 L N 0.750 121.920 121.223 -0.089 0.000 2.093 33 L HA -0.083 4.258 4.340 0.002 0.000 0.208 33 L C 2.740 179.573 176.870 -0.061 0.000 1.085 33 L CA 1.119 55.910 54.840 -0.082 0.000 0.755 33 L CB -0.552 41.441 42.059 -0.109 0.000 0.904 33 L HN 0.169 nan 8.230 nan 0.000 0.435 34 A N 0.182 122.966 122.820 -0.059 0.000 1.908 34 A HA -0.218 4.103 4.320 0.002 0.000 0.218 34 A C 2.352 179.916 177.584 -0.033 0.000 1.181 34 A CA 1.477 53.489 52.037 -0.042 0.000 0.627 34 A CB -0.505 18.473 19.000 -0.037 0.000 0.818 34 A HN 0.326 nan 8.150 nan 0.000 0.445 35 R N -0.905 119.574 120.500 -0.035 0.000 2.193 35 R HA -0.041 4.300 4.340 0.002 0.000 0.229 35 R C 1.496 177.782 176.300 -0.024 0.000 1.110 35 R CA 1.210 57.294 56.100 -0.027 0.000 0.988 35 R CB -0.147 30.136 30.300 -0.028 0.000 0.871 35 R HN 0.457 nan 8.270 nan 0.000 0.458 36 R N -0.663 119.819 120.500 -0.029 0.000 2.359 36 R HA 0.123 4.464 4.340 0.002 0.000 0.231 36 R C 0.713 177.000 176.300 -0.021 0.000 0.913 36 R CA 0.449 56.535 56.100 -0.023 0.000 1.075 36 R CB 0.892 31.175 30.300 -0.028 0.000 1.087 36 R HN 0.275 nan 8.270 nan 0.000 0.515 37 G N 0.691 109.478 108.800 -0.023 0.000 2.160 37 G HA2 -0.245 3.716 3.960 0.002 0.000 0.251 37 G HA3 -0.245 3.716 3.960 0.002 0.000 0.251 37 G C -0.057 174.829 174.900 -0.024 0.000 1.008 37 G CA 0.127 45.215 45.100 -0.020 0.000 0.724 37 G HN 0.156 nan 8.290 nan 0.000 0.514 38 V N 0.467 120.362 119.914 -0.032 0.000 2.555 38 V HA 0.537 4.658 4.120 0.002 0.000 0.302 38 V C -0.267 175.801 176.094 -0.043 0.000 1.038 38 V CA -0.948 61.329 62.300 -0.038 0.000 0.887 38 V CB 2.003 33.797 31.823 -0.049 0.000 0.991 38 V HN 0.298 nan 8.190 nan 0.000 0.434 39 D N 3.541 123.920 120.400 -0.035 0.000 2.380 39 D HA 0.198 4.839 4.640 0.002 0.000 0.230 39 D C 0.980 177.258 176.300 -0.038 0.000 1.154 39 D CA -0.172 53.811 54.000 -0.029 0.000 0.859 39 D CB 1.345 42.139 40.800 -0.011 0.000 1.045 39 D HN 0.566 nan 8.370 nan 0.000 0.495 40 I N 3.494 124.025 120.570 -0.065 0.000 2.315 40 I HA -0.249 3.922 4.170 0.002 0.000 0.251 40 I C 1.584 177.700 176.117 -0.002 0.000 1.125 40 I CA 1.178 62.420 61.300 -0.097 0.000 1.392 40 I CB 0.395 38.245 38.000 -0.250 0.000 1.065 40 I HN 0.334 nan 8.210 nan 0.000 0.424 41 E N 0.975 121.201 120.200 0.044 0.000 2.110 41 E HA -0.198 4.153 4.350 0.002 0.000 0.193 41 E C 2.224 178.855 176.600 0.053 0.000 0.988 41 E CA 1.334 57.785 56.400 0.086 0.000 0.804 41 E CB -0.373 29.371 29.700 0.074 0.000 0.745 41 E HN 0.654 nan 8.360 nan 0.000 0.458 42 A N 0.818 123.653 122.820 0.024 0.000 1.930 42 A HA -0.105 4.216 4.320 0.002 0.000 0.217 42 A C 2.578 180.166 177.584 0.007 0.000 1.175 42 A CA 1.229 53.275 52.037 0.016 0.000 0.627 42 A CB -0.449 18.553 19.000 0.003 0.000 0.815 42 A HN 0.135 nan 8.150 nan 0.000 0.443 43 V N -0.423 119.484 119.914 -0.012 0.000 2.323 43 V HA -0.186 3.935 4.120 0.002 0.000 0.244 43 V C 2.705 178.798 176.094 -0.002 0.000 1.041 43 V CA 2.364 64.641 62.300 -0.039 0.000 1.025 43 V CB -1.268 30.509 31.823 -0.076 0.000 0.656 43 V HN 0.576 nan 8.190 nan 0.000 0.451 44 T N 0.704 115.282 114.554 0.041 0.000 2.788 44 T HA -0.170 4.181 4.350 0.002 0.000 0.268 44 T C 2.056 176.795 174.700 0.064 0.000 1.044 44 T CA 1.610 63.758 62.100 0.080 0.000 1.139 44 T CB -0.434 68.528 68.868 0.157 0.000 0.867 44 T HN 0.558 nan 8.240 nan 0.000 0.454 45 A N 1.668 124.522 122.820 0.057 0.000 1.972 45 A HA -0.112 4.209 4.320 0.002 0.000 0.219 45 A C 2.277 179.895 177.584 0.058 0.000 1.169 45 A CA 1.343 53.412 52.037 0.052 0.000 0.635 45 A CB -0.314 18.714 19.000 0.047 0.000 0.810 45 A HN 0.448 nan 8.150 nan 0.000 0.446 46 K N -0.611 119.831 120.400 0.069 0.000 2.076 46 K HA 0.030 4.351 4.320 0.002 0.000 0.204 46 K C 1.884 178.598 176.600 0.188 0.000 1.051 46 K CA 1.082 57.443 56.287 0.124 0.000 0.949 46 K CB -0.355 32.222 32.500 0.129 0.000 0.726 46 K HN 0.273 nan 8.250 nan 0.000 0.443 47 V N 3.140 123.149 119.914 0.159 0.000 2.332 47 V HA -0.267 3.854 4.120 0.002 0.000 0.248 47 V C 2.316 178.458 176.094 0.079 0.000 1.055 47 V CA 2.249 64.652 62.300 0.173 0.000 1.038 47 V CB -0.721 31.145 31.823 0.072 0.000 0.651 47 V HN 0.492 nan 8.190 nan 0.000 0.450 48 E N 0.378 120.605 120.200 0.045 0.000 2.409 48 E HA -0.212 4.139 4.350 0.002 0.000 0.198 48 E C 1.620 178.172 176.600 -0.080 0.000 1.024 48 E CA 1.046 57.461 56.400 0.024 0.000 0.861 48 E CB -0.210 29.520 29.700 0.051 0.000 0.788 48 E HN 0.558 nan 8.360 nan 0.000 0.521 49 K N 0.128 120.412 120.400 -0.194 0.000 2.373 49 K HA 0.143 4.464 4.320 0.002 0.000 0.202 49 K C -0.544 175.434 176.600 -1.037 0.000 1.025 49 K CA -0.412 55.549 56.287 -0.544 0.000 1.115 49 K CB 0.289 32.670 32.500 -0.199 0.000 0.858 49 K HN 0.046 nan 8.250 nan 0.000 0.525 50 F N 1.604 121.072 119.950 -0.803 0.000 2.404 50 F HA 0.303 4.831 4.527 0.002 0.000 0.358 50 F C -0.671 174.730 175.800 -0.664 0.000 1.120 50 F CA -0.886 56.668 58.000 -0.744 0.000 1.144 50 F CB 0.310 38.888 39.000 -0.703 0.000 1.133 50 F HN -0.217 nan 8.300 nan 0.000 0.495 51 F N 5.185 124.706 119.950 -0.716 0.000 2.522 51 F HA 0.690 5.218 4.527 0.001 0.000 0.324 51 F C -0.525 174.987 175.800 -0.481 0.000 1.077 51 F CA -1.449 56.299 58.000 -0.419 0.000 0.944 51 F CB 1.579 40.439 39.000 -0.233 0.000 1.175 51 F HN 0.212 nan 8.300 nan 0.000 0.468 52 V N 1.837 121.763 119.914 0.020 0.000 2.686 52 V HA 0.848 4.969 4.120 0.002 0.000 0.306 52 V C -0.716 175.426 176.094 0.081 0.000 1.065 52 V CA -0.801 61.551 62.300 0.088 0.000 0.894 52 V CB 1.508 33.432 31.823 0.168 0.000 1.004 52 V HN 1.055 nan 8.190 nan 0.000 0.424 53 A N 5.679 128.551 122.820 0.087 0.000 2.425 53 A HA 0.657 4.978 4.320 0.002 0.000 0.249 53 A C -0.278 177.300 177.584 -0.009 0.000 1.084 53 A CA -0.140 51.913 52.037 0.026 0.000 0.781 53 A CB 0.769 19.796 19.000 0.044 0.000 1.019 53 A HN 1.079 nan 8.150 nan 0.000 0.490 54 V N 4.909 124.783 119.914 -0.066 0.000 2.481 54 V HA 0.377 4.498 4.120 0.002 0.000 0.286 54 V C -1.984 173.970 176.094 -0.233 0.000 1.042 54 V CA -1.435 60.790 62.300 -0.125 0.000 0.928 54 V CB 1.698 33.455 31.823 -0.110 0.000 0.986 54 V HN 0.861 nan 8.190 nan 0.000 0.462 55 P HA 0.126 nan 4.420 nan 0.000 0.282 55 P C 0.746 177.681 177.300 -0.608 0.000 1.274 55 P CA -0.091 62.420 63.100 -0.981 0.000 0.770 55 P CB 1.368 32.044 31.700 -1.707 0.000 0.867 56 S N 3.131 118.684 115.700 -0.246 0.000 2.400 56 S HA -0.181 4.290 4.470 0.002 0.000 0.232 56 S C 1.472 176.160 174.600 0.148 0.000 1.025 56 S CA 0.713 58.951 58.200 0.063 0.000 0.993 56 S CB -1.352 62.008 63.200 0.268 0.000 0.808 56 S HN 0.684 nan 8.310 nan 0.000 0.478 57 W N 1.402 122.836 121.300 0.224 0.000 2.937 57 W HA 0.557 5.218 4.660 0.002 0.000 0.245 57 W C 1.619 178.196 176.519 0.095 0.000 1.306 57 W CA -0.175 57.268 57.345 0.164 0.000 1.470 57 W CB -0.619 29.030 29.460 0.315 0.000 1.132 57 W HN 0.215 nan 8.180 nan 0.000 0.675 58 G N 0.691 109.393 108.800 -0.162 0.000 3.088 58 G HA2 -0.024 3.937 3.960 0.002 0.000 0.217 58 G HA3 -0.024 3.937 3.960 0.002 0.000 0.217 58 G C 1.034 176.014 174.900 0.133 0.000 1.159 58 G CA 0.477 45.579 45.100 0.003 0.000 0.760 58 G HN 0.253 nan 8.290 nan 0.000 0.550 59 V N 0.809 120.750 119.914 0.045 0.000 3.041 59 V HA 0.342 4.463 4.120 0.002 0.000 0.260 59 V C 1.421 177.558 176.094 0.071 0.000 1.105 59 V CA 1.203 63.524 62.300 0.035 0.000 1.125 59 V CB -0.310 31.529 31.823 0.026 0.000 0.730 59 V HN 0.233 nan 8.190 nan 0.000 0.479 60 G N -0.409 108.444 108.800 0.087 0.000 2.434 60 G HA2 0.446 4.407 3.960 0.002 0.000 0.330 60 G HA3 0.446 4.407 3.960 0.002 0.000 0.330 60 G C -0.345 174.615 174.900 0.101 0.000 1.155 60 G CA -0.217 44.929 45.100 0.077 0.000 0.917 60 G HN 0.217 nan 8.290 nan 0.000 0.493 61 T N 0.569 115.179 114.554 0.093 0.000 2.928 61 T HA 0.435 4.786 4.350 0.002 0.000 0.305 61 T C 0.961 175.711 174.700 0.084 0.000 1.035 61 T CA 0.615 62.783 62.100 0.113 0.000 1.145 61 T CB 1.043 69.978 68.868 0.112 0.000 0.963 61 T HN 0.716 nan 8.240 nan 0.000 0.545 62 G N 0.827 109.682 108.800 0.092 0.000 2.511 62 G HA2 0.737 4.698 3.960 0.002 0.000 0.316 62 G HA3 0.737 4.698 3.960 0.002 0.000 0.316 62 G C -0.121 174.817 174.900 0.064 0.000 1.210 62 G CA -0.419 44.714 45.100 0.055 0.000 0.969 62 G HN 0.973 nan 8.290 nan 0.000 0.492 63 G N -1.793 107.032 108.800 0.042 0.000 2.721 63 G HA2 0.726 4.687 3.960 0.002 0.000 0.296 63 G HA3 0.726 4.687 3.960 0.002 0.000 0.296 63 G C -0.410 174.521 174.900 0.053 0.000 1.383 63 G CA 0.348 45.476 45.100 0.046 0.000 0.788 63 G HN 1.124 nan 8.290 nan 0.000 0.500 64 T N -3.015 111.580 114.554 0.067 0.000 2.841 64 T HA 0.437 4.788 4.350 0.002 0.000 0.276 64 T C 1.422 176.127 174.700 0.008 0.000 1.003 64 T CA -0.196 61.953 62.100 0.082 0.000 0.995 64 T CB 1.688 70.677 68.868 0.200 0.000 1.260 64 T HN 0.779 nan 8.240 nan 0.000 0.581 65 R N -0.591 119.860 120.500 -0.082 0.000 2.285 65 R HA 0.086 4.427 4.340 0.002 0.000 0.213 65 R C 1.170 177.283 176.300 -0.312 0.000 1.068 65 R CA 1.124 57.090 56.100 -0.223 0.000 1.004 65 R CB -0.730 29.369 30.300 -0.335 0.000 0.873 65 R HN 0.501 nan 8.270 nan 0.000 0.467 66 F N 0.943 120.896 119.950 0.006 0.000 2.387 66 F HA 0.367 4.895 4.527 0.002 0.000 0.294 66 F C 1.107 176.868 175.800 -0.065 0.000 1.093 66 F CA 0.637 58.634 58.000 -0.005 0.000 1.420 66 F CB 0.348 39.364 39.000 0.027 0.000 1.086 66 F HN 0.235 nan 8.300 nan 0.000 0.531 67 A N -0.402 122.436 122.820 0.031 0.000 2.522 67 A HA 0.599 4.920 4.320 0.002 0.000 0.294 67 A C -1.226 176.143 177.584 -0.358 0.000 1.001 67 A CA -0.897 50.993 52.037 -0.245 0.000 0.642 67 A CB 0.821 19.543 19.000 -0.464 0.000 1.326 67 A HN 0.061 nan 8.150 nan 0.000 0.435 68 R N 0.322 120.519 120.500 -0.506 0.000 2.532 68 R HA 0.703 5.043 4.340 0.002 0.000 0.297 68 R C -2.098 173.930 176.300 -0.452 0.000 0.984 68 R CA -0.494 55.407 56.100 -0.332 0.000 0.884 68 R CB 0.835 31.051 30.300 -0.141 0.000 1.182 68 R HN 0.590 nan 8.270 nan 0.000 0.442 69 F N 5.833 125.813 119.950 0.049 0.000 2.366 69 F HA 0.351 4.879 4.527 0.002 0.000 0.357 69 F C -1.598 174.228 175.800 0.044 0.000 1.107 69 F CA -2.050 55.976 58.000 0.044 0.000 1.208 69 F CB 0.989 40.017 39.000 0.046 0.000 1.464 69 F HN 0.311 nan 8.300 nan 0.000 0.501 70 P HA 0.178 nan 4.420 nan 0.000 0.269 70 P C 0.337 177.708 177.300 0.119 0.000 1.215 70 P CA 0.054 63.222 63.100 0.114 0.000 0.780 70 P CB 1.336 33.077 31.700 0.068 0.000 0.898 71 G N 0.891 109.752 108.800 0.101 0.000 2.583 71 G HA2 0.536 4.497 3.960 0.002 0.000 0.280 71 G HA3 0.536 4.497 3.960 0.002 0.000 0.280 71 G C -0.280 174.663 174.900 0.072 0.000 1.376 71 G CA -0.412 44.741 45.100 0.089 0.000 1.043 71 G HN 0.671 nan 8.290 nan 0.000 0.538 72 T N -3.454 111.138 114.554 0.063 0.000 2.882 72 T HA 0.450 4.801 4.350 0.002 0.000 0.287 72 T C 1.227 175.955 174.700 0.046 0.000 1.014 72 T CA 0.722 62.850 62.100 0.046 0.000 1.049 72 T CB 1.068 69.956 68.868 0.032 0.000 1.001 72 T HN 2.173 nan 8.240 nan 0.000 0.525 73 G N 1.317 110.135 108.800 0.030 0.000 2.305 73 G HA2 -0.198 3.763 3.960 0.002 0.000 0.287 73 G HA3 -0.198 3.763 3.960 0.002 0.000 0.287 73 G C -0.056 174.873 174.900 0.049 0.000 1.036 73 G CA -0.122 44.993 45.100 0.024 0.000 0.887 73 G HN 0.891 nan 8.290 nan 0.000 0.505 74 E N 0.899 121.130 120.200 0.051 0.000 2.414 74 E HA 0.167 4.518 4.350 0.002 0.000 0.263 74 E C -1.635 175.000 176.600 0.058 0.000 1.000 74 E CA -1.335 55.100 56.400 0.058 0.000 0.914 74 E CB 0.647 30.375 29.700 0.048 0.000 0.948 74 E HN 0.356 nan 8.360 nan 0.000 0.444 75 P HA 0.059 nan 4.420 nan 0.000 0.268 75 P C -0.043 177.296 177.300 0.066 0.000 1.204 75 P CA 0.068 63.215 63.100 0.078 0.000 0.768 75 P CB 0.646 32.399 31.700 0.088 0.000 0.842 76 R N 1.458 122.003 120.500 0.076 0.000 2.246 76 R HA 0.335 4.676 4.340 0.002 0.000 0.199 76 R C 1.342 177.693 176.300 0.084 0.000 0.984 76 R CA 0.699 56.841 56.100 0.070 0.000 1.015 76 R CB 0.129 30.473 30.300 0.072 0.000 0.930 76 R HN 0.675 nan 8.270 nan 0.000 0.475 77 G N -0.892 107.970 108.800 0.104 0.000 2.554 77 G HA2 0.172 4.133 3.960 0.002 0.000 0.306 77 G HA3 0.172 4.133 3.960 0.002 0.000 0.306 77 G C -0.337 174.611 174.900 0.079 0.000 1.320 77 G CA -0.691 44.474 45.100 0.107 0.000 0.800 77 G HN -0.015 nan 8.290 nan 0.000 0.481 78 I N -0.444 120.124 120.570 -0.005 0.000 2.361 78 I HA 0.061 4.232 4.170 0.002 0.000 0.251 78 I C 2.150 178.162 176.117 -0.174 0.000 1.133 78 I CA 1.423 62.654 61.300 -0.114 0.000 1.413 78 I CB -0.429 37.417 38.000 -0.257 0.000 1.073 78 I HN 0.388 nan 8.210 nan 0.000 0.424 79 F N 0.718 120.736 119.950 0.113 0.000 2.186 79 F HA -0.144 4.384 4.527 0.002 0.000 0.299 79 F C 2.314 178.173 175.800 0.098 0.000 1.090 79 F CA 1.446 59.508 58.000 0.103 0.000 1.307 79 F CB -0.955 38.095 39.000 0.084 0.000 1.019 79 F HN 0.095 nan 8.300 nan 0.000 0.489 80 D N 0.284 120.826 120.400 0.238 0.000 2.144 80 D HA -0.122 4.519 4.640 0.002 0.000 0.200 80 D C 2.111 178.500 176.300 0.149 0.000 0.978 80 D CA 1.083 55.189 54.000 0.177 0.000 0.833 80 D CB -0.268 40.617 40.800 0.140 0.000 0.961 80 D HN 0.231 nan 8.370 nan 0.000 0.470 81 K N 0.168 120.638 120.400 0.118 0.000 2.057 81 K HA -0.056 4.265 4.320 0.002 0.000 0.207 81 K C 2.273 178.925 176.600 0.086 0.000 1.049 81 K CA 0.587 56.931 56.287 0.095 0.000 0.931 81 K CB -0.106 32.446 32.500 0.087 0.000 0.714 81 K HN 0.164 nan 8.250 nan 0.000 0.440 82 L N 1.022 122.300 121.223 0.093 0.000 2.056 82 L HA -0.205 4.136 4.340 0.002 0.000 0.207 82 L C 1.866 178.785 176.870 0.081 0.000 1.078 82 L CA 1.030 55.919 54.840 0.083 0.000 0.749 82 L CB -0.453 41.678 42.059 0.119 0.000 0.901 82 L HN 0.156 nan 8.230 nan 0.000 0.433 83 D N 0.147 120.625 120.400 0.130 0.000 2.123 83 D HA -0.188 4.453 4.640 0.002 0.000 0.196 83 D C 1.770 178.152 176.300 0.137 0.000 0.992 83 D CA 1.273 55.361 54.000 0.146 0.000 0.833 83 D CB -0.168 40.751 40.800 0.198 0.000 0.954 83 D HN 0.293 nan 8.370 nan 0.000 0.455 84 D N -0.564 119.921 120.400 0.142 0.000 2.149 84 D HA -0.064 4.577 4.640 0.002 0.000 0.201 84 D C 2.117 178.404 176.300 -0.021 0.000 0.972 84 D CA 0.383 54.443 54.000 0.100 0.000 0.835 84 D CB -0.486 40.396 40.800 0.137 0.000 0.966 84 D HN 0.213 nan 8.370 nan 0.000 0.476 85 C N 0.987 120.278 119.300 -0.014 0.000 2.422 85 C HA 0.014 4.475 4.460 0.002 0.000 0.279 85 C C 2.814 177.757 174.990 -0.079 0.000 1.305 85 C CA 0.649 59.632 59.018 -0.059 0.000 1.757 85 C CB -0.949 26.759 27.740 -0.053 0.000 1.962 85 C HN 0.350 nan 8.230 nan 0.000 0.499 86 A N 0.058 122.843 122.820 -0.059 0.000 1.969 86 A HA -0.065 4.256 4.320 0.002 0.000 0.218 86 A C 2.250 179.784 177.584 -0.084 0.000 1.169 86 A CA 1.790 53.786 52.037 -0.068 0.000 0.635 86 A CB -0.529 18.449 19.000 -0.037 0.000 0.810 86 A HN 0.373 nan 8.150 nan 0.000 0.445 87 V N 0.257 120.093 119.914 -0.130 0.000 2.307 87 V HA -0.264 3.857 4.120 0.002 0.000 0.245 87 V C 2.414 178.421 176.094 -0.145 0.000 1.045 87 V CA 2.060 64.245 62.300 -0.193 0.000 1.024 87 V CB -0.658 30.921 31.823 -0.407 0.000 0.651 87 V HN 0.593 nan 8.190 nan 0.000 0.449 88 I N 0.008 120.486 120.570 -0.154 0.000 2.163 88 I HA -0.309 3.862 4.170 0.002 0.000 0.243 88 I C 2.644 178.707 176.117 -0.090 0.000 1.085 88 I CA 1.937 63.154 61.300 -0.139 0.000 1.347 88 I CB -0.443 37.473 38.000 -0.140 0.000 1.044 88 I HN 0.362 nan 8.210 nan 0.000 0.408 89 Q N 1.180 120.929 119.800 -0.084 0.000 2.046 89 Q HA -0.260 4.081 4.340 0.002 0.000 0.200 89 Q C 2.161 178.139 176.000 -0.038 0.000 0.975 89 Q CA 1.802 57.564 55.803 -0.068 0.000 0.836 89 Q CB -0.448 28.230 28.738 -0.100 0.000 0.896 89 Q HN 0.468 nan 8.270 nan 0.000 0.428 90 Q N -0.596 119.187 119.800 -0.028 0.000 2.096 90 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 90 Q C 1.952 177.965 176.000 0.022 0.000 0.982 90 Q CA 1.719 57.535 55.803 0.023 0.000 0.850 90 Q CB -0.053 28.721 28.738 0.061 0.000 0.901 90 Q HN 0.526 nan 8.270 nan 0.000 0.422 91 L N -0.633 120.587 121.223 -0.005 0.000 2.162 91 L HA -0.047 4.294 4.340 0.002 0.000 0.205 91 L C 2.555 179.423 176.870 -0.004 0.000 1.086 91 L CA 1.456 56.294 54.840 -0.003 0.000 0.778 91 L CB -0.322 41.728 42.059 -0.014 0.000 0.928 91 L HN 0.349 nan 8.230 nan 0.000 0.446 92 T N -4.899 109.648 114.554 -0.012 0.000 3.040 92 T HA 0.046 4.397 4.350 0.002 0.000 0.252 92 T C 1.161 175.883 174.700 0.037 0.000 1.064 92 T CA -0.313 61.788 62.100 0.003 0.000 1.110 92 T CB 0.214 69.077 68.868 -0.009 0.000 0.921 92 T HN 0.096 nan 8.240 nan 0.000 0.480 93 R N 0.354 120.875 120.500 0.036 0.000 3.863 93 R HA -0.156 4.185 4.340 0.002 0.000 0.313 93 R C 0.891 177.289 176.300 0.162 0.000 1.202 93 R CA 0.888 57.031 56.100 0.071 0.000 0.852 93 R CB -2.415 27.937 30.300 0.087 0.000 1.292 93 R HN 0.719 nan 8.270 nan 0.000 0.519 94 A N -0.326 122.574 122.820 0.134 0.000 2.431 94 A HA 0.172 4.493 4.320 0.002 0.000 0.239 94 A C 0.836 178.525 177.584 0.176 0.000 1.230 94 A CA 0.888 53.060 52.037 0.226 0.000 0.928 94 A CB 0.466 19.548 19.000 0.137 0.000 1.006 94 A HN 0.297 nan 8.150 nan 0.000 0.520 95 T N -2.543 112.033 114.554 0.037 0.000 3.585 95 T HA 0.348 4.699 4.350 0.002 0.000 0.252 95 T C -1.928 172.687 174.700 -0.141 0.000 1.382 95 T CA -1.025 61.052 62.100 -0.037 0.000 1.584 95 T CB 1.073 69.915 68.868 -0.044 0.000 0.892 95 T HN 0.091 nan 8.240 nan 0.000 0.671 96 P HA 0.018 nan 4.420 nan 0.000 0.223 96 P C -0.201 176.926 177.300 -0.288 0.000 1.151 96 P CA 0.503 63.400 63.100 -0.339 0.000 0.787 96 P CB 0.260 31.604 31.700 -0.593 0.000 0.788 97 N N -0.309 118.254 118.700 -0.229 0.000 2.319 97 N HA 0.344 5.085 4.740 0.002 0.000 0.305 97 N C -0.814 174.611 175.510 -0.143 0.000 1.103 97 N CA -0.618 52.310 53.050 -0.204 0.000 0.815 97 N CB 2.656 41.059 38.487 -0.139 0.000 1.288 97 N HN -0.242 nan 8.380 nan 0.000 0.493 98 V N 0.629 120.456 119.914 -0.144 0.000 2.628 98 V HA 0.396 4.517 4.120 0.002 0.000 0.306 98 V C 0.074 176.235 176.094 0.112 0.000 1.045 98 V CA -0.713 61.567 62.300 -0.034 0.000 0.905 98 V CB 1.876 33.686 31.823 -0.022 0.000 0.997 98 V HN 0.586 nan 8.190 nan 0.000 0.436 99 S N 4.682 120.440 115.700 0.097 0.000 2.438 99 S HA 0.606 5.077 4.470 0.002 0.000 0.293 99 S C -0.450 174.360 174.600 0.350 0.000 1.141 99 S CA -0.401 57.927 58.200 0.213 0.000 1.080 99 S CB 0.765 64.081 63.200 0.192 0.000 0.978 99 S HN 0.407 nan 8.310 nan 0.000 0.479 100 L N 3.495 124.934 121.223 0.360 0.000 2.379 100 L HA 0.465 4.806 4.340 0.002 0.000 0.269 100 L C 0.251 177.357 176.870 0.393 0.000 1.084 100 L CA -0.026 55.033 54.840 0.366 0.000 0.802 100 L CB 0.614 42.788 42.059 0.191 0.000 1.175 100 L HN 0.613 nan 8.230 nan 0.000 0.448 101 H N 3.617 122.898 119.070 0.353 0.000 2.609 101 H HA 0.487 5.044 4.556 0.002 0.000 0.344 101 H C -1.111 174.244 175.328 0.045 0.000 1.040 101 H CA -0.560 55.579 56.048 0.152 0.000 1.216 101 H CB 1.553 31.408 29.762 0.155 0.000 1.529 101 H HN 0.224 nan 8.280 nan 0.000 0.519 102 I N 6.717 127.343 120.570 0.094 0.000 2.441 102 I HA 0.196 4.367 4.170 0.002 0.000 0.295 102 I C -1.644 174.501 176.117 0.048 0.000 0.994 102 I CA -2.601 58.743 61.300 0.073 0.000 1.144 102 I CB 1.846 39.851 38.000 0.009 0.000 1.314 102 I HN 0.453 nan 8.210 nan 0.000 0.445 103 P HA -0.031 nan 4.420 nan 0.000 0.249 103 P C 1.124 178.533 177.300 0.182 0.000 1.229 103 P CA 0.472 63.620 63.100 0.080 0.000 0.788 103 P CB 0.212 31.956 31.700 0.073 0.000 1.072 104 W N 1.872 123.233 121.300 0.102 0.000 2.318 104 W HA -0.116 4.545 4.660 0.001 0.000 0.313 104 W C 1.102 177.675 176.519 0.089 0.000 1.221 104 W CA 1.157 58.555 57.345 0.088 0.000 1.266 104 W CB -1.734 27.783 29.460 0.095 0.000 1.150 104 W HN 0.114 nan 8.180 nan 0.000 0.496 105 D N -0.306 120.297 120.400 0.339 0.000 2.342 105 D HA 0.013 4.654 4.640 0.002 0.000 0.221 105 D C 0.467 176.813 176.300 0.076 0.000 1.101 105 D CA 0.156 54.264 54.000 0.181 0.000 0.837 105 D CB -0.234 40.681 40.800 0.193 0.000 0.938 105 D HN 0.064 nan 8.370 nan 0.000 0.508 106 K N 1.101 121.561 120.400 0.099 0.000 2.484 106 K HA 0.264 4.585 4.320 0.002 0.000 0.280 106 K C -0.373 176.258 176.600 0.052 0.000 1.013 106 K CA 0.134 56.458 56.287 0.060 0.000 1.029 106 K CB 0.358 32.903 32.500 0.074 0.000 0.902 106 K HN 0.065 nan 8.250 nan 0.000 0.481 107 A N 3.403 126.247 122.820 0.040 0.000 2.544 107 A HA 0.165 4.486 4.320 0.002 0.000 0.291 107 A C -1.719 175.914 177.584 0.081 0.000 1.055 107 A CA -0.885 51.208 52.037 0.093 0.000 0.651 107 A CB 0.611 19.676 19.000 0.107 0.000 1.296 107 A HN 0.785 nan 8.150 nan 0.000 0.431 108 D N 0.772 121.247 120.400 0.125 0.000 2.472 108 D HA 0.319 4.960 4.640 0.002 0.000 0.248 108 D C -1.475 174.867 176.300 0.070 0.000 1.174 108 D CA -0.803 53.248 54.000 0.085 0.000 0.883 108 D CB 0.895 41.748 40.800 0.090 0.000 1.149 108 D HN 0.100 nan 8.370 nan 0.000 0.488 109 P HA -0.211 nan 4.420 nan 0.000 0.216 109 P C 1.143 178.448 177.300 0.008 0.000 1.150 109 P CA 1.261 64.345 63.100 -0.026 0.000 0.843 109 P CB 0.192 31.871 31.700 -0.035 0.000 0.787 110 K N 0.076 120.497 120.400 0.035 0.000 2.032 110 K HA -0.172 4.149 4.320 0.002 0.000 0.209 110 K C 1.923 178.576 176.600 0.088 0.000 1.048 110 K CA 1.560 57.877 56.287 0.051 0.000 0.927 110 K CB -0.727 31.798 32.500 0.041 0.000 0.712 110 K HN 0.382 nan 8.250 nan 0.000 0.441 111 E N 0.714 120.989 120.200 0.125 0.000 2.106 111 E HA -0.092 4.259 4.350 0.002 0.000 0.192 111 E C 2.285 179.082 176.600 0.329 0.000 0.984 111 E CA 0.562 57.079 56.400 0.196 0.000 0.806 111 E CB -0.130 29.699 29.700 0.215 0.000 0.750 111 E HN 0.194 nan 8.360 nan 0.000 0.458 112 L N 0.996 122.371 121.223 0.254 0.000 2.017 112 L HA -0.210 4.131 4.340 0.002 0.000 0.208 112 L C 2.609 179.634 176.870 0.257 0.000 1.073 112 L CA 1.162 56.107 54.840 0.175 0.000 0.745 112 L CB -0.379 41.596 42.059 -0.140 0.000 0.894 112 L HN 0.035 nan 8.230 nan 0.000 0.432 113 K N 0.582 121.075 120.400 0.155 0.000 2.032 113 K HA -0.160 4.161 4.320 0.002 0.000 0.209 113 K C 2.021 178.764 176.600 0.239 0.000 1.048 113 K CA 1.730 58.172 56.287 0.260 0.000 0.927 113 K CB -0.449 32.131 32.500 0.135 0.000 0.712 113 K HN 0.243 nan 8.250 nan 0.000 0.441 114 A N 0.612 123.535 122.820 0.172 0.000 1.902 114 A HA -0.174 4.147 4.320 0.002 0.000 0.217 114 A C 2.180 179.848 177.584 0.140 0.000 1.181 114 A CA 1.983 54.096 52.037 0.126 0.000 0.623 114 A CB -0.623 18.432 19.000 0.092 0.000 0.818 114 A HN 0.340 nan 8.150 nan 0.000 0.443 115 R N 0.094 120.722 120.500 0.213 0.000 2.073 115 R HA -0.041 4.300 4.340 0.002 0.000 0.234 115 R C 2.176 178.572 176.300 0.160 0.000 1.134 115 R CA 2.097 58.328 56.100 0.218 0.000 0.952 115 R CB -1.490 29.042 30.300 0.387 0.000 0.850 115 R HN 0.360 nan 8.270 nan 0.000 0.433 116 G N 0.468 109.394 108.800 0.210 0.000 2.459 116 G HA2 -0.281 3.680 3.960 0.002 0.000 0.217 116 G HA3 -0.281 3.680 3.960 0.002 0.000 0.217 116 G C 1.038 175.923 174.900 -0.026 0.000 1.183 116 G CA 1.098 46.217 45.100 0.031 0.000 0.776 116 G HN 0.381 nan 8.290 nan 0.000 0.552 117 D N 1.055 121.476 120.400 0.034 0.000 2.149 117 D HA -0.081 4.560 4.640 0.002 0.000 0.198 117 D C 2.778 179.062 176.300 -0.026 0.000 0.990 117 D CA 1.317 55.316 54.000 -0.003 0.000 0.839 117 D CB -0.485 40.332 40.800 0.029 0.000 0.948 117 D HN 0.333 nan 8.370 nan 0.000 0.460 118 A N 0.266 123.083 122.820 -0.004 0.000 1.969 118 A HA -0.055 4.266 4.320 0.002 0.000 0.218 118 A C 2.255 179.800 177.584 -0.064 0.000 1.169 118 A CA 0.752 52.773 52.037 -0.026 0.000 0.635 118 A CB -0.468 18.534 19.000 0.004 0.000 0.810 118 A HN 0.227 nan 8.150 nan 0.000 0.445 119 L N -1.614 119.576 121.223 -0.056 0.000 2.529 119 L HA 0.231 4.572 4.340 0.002 0.000 0.223 119 L C 1.507 178.299 176.870 -0.129 0.000 1.113 119 L CA 0.510 55.298 54.840 -0.086 0.000 0.861 119 L CB -0.062 41.968 42.059 -0.047 0.000 1.012 119 L HN 0.550 nan 8.230 nan 0.000 0.461 120 G N 1.052 109.775 108.800 -0.129 0.000 2.171 120 G HA2 -0.239 3.722 3.960 0.002 0.000 0.238 120 G HA3 -0.239 3.722 3.960 0.002 0.000 0.238 120 G C -0.189 174.602 174.900 -0.181 0.000 1.039 120 G CA -0.161 44.851 45.100 -0.147 0.000 0.759 120 G HN 0.200 nan 8.290 nan 0.000 0.501 121 L N -0.432 120.663 121.223 -0.214 0.000 2.333 121 L HA 0.856 5.197 4.340 0.002 0.000 0.269 121 L C 0.968 177.573 176.870 -0.443 0.000 1.010 121 L CA -0.573 54.078 54.840 -0.314 0.000 0.818 121 L CB 2.027 43.890 42.059 -0.327 0.000 1.306 121 L HN 0.238 nan 8.230 nan 0.000 0.430 122 G N 0.234 108.743 108.800 -0.485 0.000 2.932 122 G HA2 0.737 4.698 3.960 0.002 0.000 0.283 122 G HA3 0.737 4.698 3.960 0.002 0.000 0.283 122 G C -1.608 172.857 174.900 -0.724 0.000 1.336 122 G CA -0.402 44.404 45.100 -0.490 0.000 1.056 122 G HN 0.251 nan 8.290 nan 0.000 0.522 123 F N 0.045 119.971 119.950 -0.040 0.000 2.507 123 F HA 0.379 4.907 4.527 0.002 0.000 0.325 123 F C 0.429 176.204 175.800 -0.042 0.000 1.116 123 F CA -0.866 57.119 58.000 -0.026 0.000 0.930 123 F CB 2.182 41.179 39.000 -0.005 0.000 1.146 123 F HN 0.365 nan 8.300 nan 0.000 0.447 124 D N 1.122 121.603 120.400 0.135 0.000 2.475 124 D HA 0.516 5.157 4.640 0.002 0.000 0.286 124 D C -0.108 176.229 176.300 0.062 0.000 1.205 124 D CA -0.294 53.746 54.000 0.067 0.000 1.092 124 D CB 1.330 42.173 40.800 0.072 0.000 1.147 124 D HN 0.616 nan 8.370 nan 0.000 0.575 125 A N 0.678 123.538 122.820 0.066 0.000 2.531 125 A HA 0.151 4.472 4.320 0.002 0.000 0.236 125 A C 0.579 178.225 177.584 0.102 0.000 1.062 125 A CA 0.118 52.181 52.037 0.044 0.000 0.760 125 A CB 0.072 19.187 19.000 0.192 0.000 0.995 125 A HN 0.410 nan 8.150 nan 0.000 0.501 126 M N 2.124 121.755 119.600 0.051 0.000 2.228 126 M HA 0.212 4.693 4.480 0.002 0.000 0.326 126 M C 0.066 176.393 176.300 0.046 0.000 1.122 126 M CA 0.201 55.545 55.300 0.075 0.000 1.161 126 M CB 0.180 32.834 32.600 0.091 0.000 1.437 126 M HN 0.673 nan 8.290 nan 0.000 0.465 127 N N 0.815 119.471 118.700 -0.072 0.000 2.346 127 N HA 0.323 5.064 4.740 0.002 0.000 0.289 127 N C -0.905 174.363 175.510 -0.404 0.000 1.027 127 N CA -0.245 52.636 53.050 -0.282 0.000 0.864 127 N CB 1.931 40.040 38.487 -0.630 0.000 1.370 127 N HN 0.636 nan 8.380 nan 0.000 0.481 128 S N 1.454 117.039 115.700 -0.191 0.000 2.652 128 S HA 0.348 4.819 4.470 0.002 0.000 0.270 128 S C -0.036 174.576 174.600 0.019 0.000 1.243 128 S CA -0.708 57.468 58.200 -0.041 0.000 0.999 128 S CB 1.556 64.758 63.200 0.003 0.000 0.973 128 S HN 0.557 nan 8.310 nan 0.000 0.544 129 N N 0.747 119.498 118.700 0.084 0.000 2.617 129 N HA 0.258 4.999 4.740 0.002 0.000 0.263 129 N C -0.637 174.411 175.510 -0.771 0.000 1.074 129 N CA -0.380 52.332 53.050 -0.564 0.000 0.841 129 N CB 1.273 39.265 38.487 -0.825 0.000 1.221 129 N HN 0.853 nan 8.380 nan 0.000 0.529 130 T N 0.009 114.149 114.554 -0.690 0.000 3.380 130 T HA 0.217 4.568 4.350 0.002 0.000 0.289 130 T C 0.432 174.748 174.700 -0.640 0.000 1.012 130 T CA -0.488 61.071 62.100 -0.902 0.000 0.944 130 T CB -1.184 67.066 68.868 -1.031 0.000 1.172 130 T HN 0.257 nan 8.240 nan 0.000 0.502 131 F N 0.424 120.209 119.950 -0.275 0.000 2.661 131 F HA 0.651 5.179 4.527 0.002 0.000 0.306 131 F C 0.162 175.955 175.800 -0.011 0.000 1.094 131 F CA -1.113 56.780 58.000 -0.178 0.000 1.254 131 F CB -0.224 38.643 39.000 -0.221 0.000 1.040 131 F HN 0.304 nan 8.300 nan 0.000 0.562 132 S N -1.132 114.524 115.700 -0.072 0.000 2.550 132 S HA 0.473 4.944 4.470 0.002 0.000 0.270 132 S C -1.672 172.962 174.600 0.057 0.000 1.145 132 S CA -0.941 57.294 58.200 0.059 0.000 0.852 132 S CB 2.101 65.352 63.200 0.086 0.000 1.119 132 S HN 0.027 nan 8.310 nan 0.000 0.465 133 D N 1.351 121.779 120.400 0.047 0.000 2.225 133 D HA 0.668 5.309 4.640 0.002 0.000 0.248 133 D C 0.095 176.376 176.300 -0.031 0.000 1.096 133 D CA 0.018 54.001 54.000 -0.028 0.000 0.863 133 D CB 1.727 42.481 40.800 -0.078 0.000 1.156 133 D HN 0.844 nan 8.370 nan 0.000 0.450 134 A N 2.972 125.755 122.820 -0.062 0.000 2.294 134 A HA 0.662 4.983 4.320 0.002 0.000 0.330 134 A C -2.357 175.201 177.584 -0.043 0.000 1.133 134 A CA -1.380 50.637 52.037 -0.034 0.000 0.836 134 A CB 0.312 19.288 19.000 -0.041 0.000 1.190 134 A HN 0.313 nan 8.150 nan 0.000 0.492 135 P HA 0.296 nan 4.420 nan 0.000 0.266 135 P C 0.915 178.192 177.300 -0.039 0.000 1.195 135 P CA 1.800 64.886 63.100 -0.023 0.000 0.768 135 P CB 0.556 32.255 31.700 -0.002 0.000 0.838 136 G N 1.096 109.865 108.800 -0.050 0.000 2.155 136 G HA2 -0.318 3.643 3.960 0.002 0.000 0.257 136 G HA3 -0.318 3.643 3.960 0.002 0.000 0.257 136 G C 0.249 175.096 174.900 -0.089 0.000 0.983 136 G CA -0.090 44.974 45.100 -0.060 0.000 0.676 136 G HN 0.650 nan 8.290 nan 0.000 0.528 137 Q N -0.181 119.549 119.800 -0.116 0.000 2.297 137 Q HA 0.592 4.933 4.340 0.002 0.000 0.267 137 Q C 1.718 177.588 176.000 -0.215 0.000 1.006 137 Q CA 0.420 56.123 55.803 -0.167 0.000 0.896 137 Q CB 0.745 29.349 28.738 -0.222 0.000 1.186 137 Q HN 0.610 nan 8.270 nan 0.000 0.392 138 A N 5.003 127.670 122.820 -0.255 0.000 1.969 138 A HA -0.076 4.245 4.320 0.002 0.000 0.218 138 A C 0.172 177.343 177.584 -0.689 0.000 1.169 138 A CA 1.071 52.847 52.037 -0.434 0.000 0.635 138 A CB 0.038 18.766 19.000 -0.453 0.000 0.810 138 A HN 0.761 nan 8.150 nan 0.000 0.445 139 H N -1.076 117.858 119.070 -0.226 0.000 2.600 139 H HA 0.440 4.997 4.556 0.002 0.000 0.357 139 H C -0.787 174.278 175.328 -0.439 0.000 1.106 139 H CA -0.525 55.356 56.048 -0.278 0.000 1.193 139 H CB 1.603 31.200 29.762 -0.275 0.000 1.594 139 H HN 0.201 nan 8.280 nan 0.000 0.526 140 S N 1.271 116.841 115.700 -0.216 0.000 2.586 140 S HA 0.148 4.619 4.470 0.002 0.000 0.274 140 S C -0.044 174.421 174.600 -0.225 0.000 1.281 140 S CA -0.429 57.611 58.200 -0.267 0.000 1.035 140 S CB 0.295 63.432 63.200 -0.105 0.000 0.962 140 S HN 0.455 nan 8.310 nan 0.000 0.512 141 Y N 2.581 122.873 120.300 -0.014 0.000 2.532 141 Y HA 0.309 4.860 4.550 0.002 0.000 0.283 141 Y C 1.793 177.707 175.900 0.023 0.000 1.181 141 Y CA -0.474 57.639 58.100 0.022 0.000 1.256 141 Y CB -0.469 37.972 38.460 -0.032 0.000 1.112 141 Y HN 0.730 nan 8.280 nan 0.000 0.521 142 K N 0.081 120.514 120.400 0.054 0.000 2.044 142 K HA -0.225 4.096 4.320 0.002 0.000 0.210 142 K C 0.255 176.718 176.600 -0.228 0.000 1.049 142 K CA 1.955 58.132 56.287 -0.182 0.000 0.927 142 K CB -0.191 32.034 32.500 -0.458 0.000 0.713 142 K HN 0.319 nan 8.250 nan 0.000 0.443 143 Y N -0.147 120.275 120.300 0.204 0.000 2.625 143 Y HA 0.349 4.900 4.550 0.002 0.000 0.285 143 Y C 0.555 176.482 175.900 0.046 0.000 1.168 143 Y CA 0.143 58.287 58.100 0.073 0.000 1.250 143 Y CB 1.002 39.428 38.460 -0.057 0.000 1.130 143 Y HN 0.320 nan 8.280 nan 0.000 0.526 144 G N -0.655 108.331 108.800 0.309 0.000 2.355 144 G HA2 0.196 4.157 3.960 0.002 0.000 0.619 144 G HA3 0.196 4.157 3.960 0.002 0.000 0.619 144 G C -0.000 175.125 174.900 0.375 0.000 1.337 144 G CA -0.247 45.005 45.100 0.252 0.000 0.993 144 G HN 0.289 nan 8.290 nan 0.000 0.599 145 S N -1.152 114.649 115.700 0.169 0.000 4.163 145 S HA 0.344 4.815 4.470 0.002 0.000 0.164 145 S C 2.037 176.678 174.600 0.069 0.000 0.896 145 S CA 0.589 58.815 58.200 0.043 0.000 1.125 145 S CB -0.247 62.635 63.200 -0.531 0.000 1.698 145 S HN 0.893 nan 8.310 nan 0.000 0.817 146 L N 2.819 124.036 121.223 -0.011 0.000 2.265 146 L HA 0.072 4.413 4.340 0.002 0.000 0.215 146 L C 2.109 179.031 176.870 0.087 0.000 1.117 146 L CA 1.436 56.277 54.840 0.001 0.000 0.782 146 L CB -0.500 41.508 42.059 -0.084 0.000 0.914 146 L HN 0.701 nan 8.230 nan 0.000 0.441 147 S N -3.363 112.433 115.700 0.161 0.000 2.578 147 S HA 0.050 4.521 4.470 0.002 0.000 0.231 147 S C 0.685 175.379 174.600 0.157 0.000 0.994 147 S CA -0.590 57.718 58.200 0.180 0.000 0.956 147 S CB -0.295 63.036 63.200 0.217 0.000 0.870 147 S HN 0.297 nan 8.310 nan 0.000 0.494 148 H N 3.020 122.143 119.070 0.088 0.000 2.972 148 H HA 0.038 4.595 4.556 0.002 0.000 0.343 148 H C 1.676 177.038 175.328 0.057 0.000 1.054 148 H CA 1.677 57.782 56.048 0.094 0.000 1.412 148 H CB 1.417 31.248 29.762 0.115 0.000 1.385 148 H HN 0.463 nan 8.280 nan 0.000 0.600 149 T N 1.261 115.808 114.554 -0.011 0.000 2.833 149 T HA -0.203 4.148 4.350 0.002 0.000 0.269 149 T C 0.974 175.771 174.700 0.162 0.000 1.054 149 T CA 0.923 63.055 62.100 0.053 0.000 1.135 149 T CB -0.119 68.721 68.868 -0.047 0.000 0.869 149 T HN 0.462 nan 8.240 nan 0.000 0.466 150 N N 1.212 120.153 118.700 0.401 0.000 2.411 150 N HA 0.511 5.252 4.740 0.002 0.000 0.259 150 N C 1.126 176.643 175.510 0.011 0.000 1.103 150 N CA 0.389 53.529 53.050 0.150 0.000 0.954 150 N CB 0.978 39.497 38.487 0.054 0.000 1.085 150 N HN 0.253 nan 8.380 nan 0.000 0.485 151 A N 4.144 126.951 122.820 -0.022 0.000 1.917 151 A HA -0.190 4.131 4.320 0.002 0.000 0.219 151 A C 2.112 179.632 177.584 -0.107 0.000 1.182 151 A CA 2.074 54.084 52.037 -0.044 0.000 0.633 151 A CB -1.218 17.761 19.000 -0.034 0.000 0.819 151 A HN 0.782 nan 8.150 nan 0.000 0.448 152 A N -1.314 121.386 122.820 -0.199 0.000 1.933 152 A HA -0.077 4.244 4.320 0.002 0.000 0.218 152 A C 2.280 179.613 177.584 -0.419 0.000 1.175 152 A CA 2.269 54.123 52.037 -0.305 0.000 0.628 152 A CB -1.163 17.580 19.000 -0.427 0.000 0.814 152 A HN 0.455 nan 8.150 nan 0.000 0.444 153 T N -0.324 113.925 114.554 -0.509 0.000 2.777 153 T HA -0.106 4.245 4.350 0.002 0.000 0.266 153 T C 2.038 176.705 174.700 -0.055 0.000 1.040 153 T CA 1.388 63.275 62.100 -0.355 0.000 1.141 153 T CB -0.209 68.318 68.868 -0.568 0.000 0.868 153 T HN 0.529 nan 8.240 nan 0.000 0.444 154 R N 1.132 121.611 120.500 -0.036 0.000 2.075 154 R HA 0.079 4.420 4.340 0.002 0.000 0.232 154 R C 2.842 179.144 176.300 0.003 0.000 1.126 154 R CA 1.218 57.329 56.100 0.018 0.000 0.963 154 R CB -0.507 29.802 30.300 0.015 0.000 0.858 154 R HN 0.350 nan 8.270 nan 0.000 0.435 155 A N 1.337 124.145 122.820 -0.020 0.000 1.902 155 A HA -0.250 4.070 4.320 0.002 0.000 0.217 155 A C 2.147 179.745 177.584 0.023 0.000 1.181 155 A CA 1.450 53.480 52.037 -0.010 0.000 0.623 155 A CB -0.521 18.467 19.000 -0.021 0.000 0.818 155 A HN 0.392 nan 8.150 nan 0.000 0.443 156 Q N -0.567 119.263 119.800 0.050 0.000 2.119 156 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 156 Q C 2.156 178.248 176.000 0.152 0.000 0.972 156 Q CA 1.502 57.367 55.803 0.104 0.000 0.847 156 Q CB -0.325 28.492 28.738 0.132 0.000 0.903 156 Q HN 0.596 nan 8.270 nan 0.000 0.433 157 A N 0.016 122.934 122.820 0.162 0.000 1.898 157 A HA -0.109 4.212 4.320 0.002 0.000 0.216 157 A C 2.207 179.825 177.584 0.057 0.000 1.181 157 A CA 1.381 53.479 52.037 0.102 0.000 0.620 157 A CB -0.688 18.301 19.000 -0.018 0.000 0.819 157 A HN 0.297 nan 8.150 nan 0.000 0.442 158 V N 0.148 120.073 119.914 0.018 0.000 2.295 158 V HA -0.251 3.870 4.120 0.002 0.000 0.246 158 V C 2.642 178.730 176.094 -0.010 0.000 1.049 158 V CA 2.467 64.757 62.300 -0.018 0.000 1.024 158 V CB -0.690 31.113 31.823 -0.033 0.000 0.648 158 V HN 0.715 nan 8.190 nan 0.000 0.447 159 E N -0.186 120.023 120.200 0.016 0.000 2.118 159 E HA -0.262 4.089 4.350 0.002 0.000 0.195 159 E C 2.193 178.802 176.600 0.015 0.000 0.992 159 E CA 1.702 58.106 56.400 0.006 0.000 0.804 159 E CB -0.495 29.218 29.700 0.022 0.000 0.741 159 E HN 0.762 nan 8.360 nan 0.000 0.458 160 H N 0.000 119.055 119.070 -0.025 0.000 2.353 160 H HA -0.052 4.505 4.556 0.002 0.000 0.300 160 H C 1.648 176.939 175.328 -0.061 0.000 1.090 160 H CA 1.574 57.601 56.048 -0.035 0.000 1.327 160 H CB 0.062 29.810 29.762 -0.023 0.000 1.383 160 H HN 0.202 nan 8.280 nan 0.000 0.508 161 N N 0.696 119.296 118.700 -0.167 0.000 2.166 161 N HA -0.110 4.631 4.740 0.002 0.000 0.186 161 N C 2.310 177.700 175.510 -0.201 0.000 1.019 161 N CA 0.864 53.785 53.050 -0.214 0.000 0.856 161 N CB 0.012 38.441 38.487 -0.096 0.000 0.993 161 N HN 0.388 nan 8.380 nan 0.000 0.426 162 L N 1.168 122.298 121.223 -0.156 0.000 2.083 162 L HA -0.124 4.217 4.340 0.002 0.000 0.209 162 L C 2.450 179.212 176.870 -0.179 0.000 1.083 162 L CA 0.996 55.739 54.840 -0.162 0.000 0.752 162 L CB -0.373 41.612 42.059 -0.124 0.000 0.899 162 L HN 0.224 nan 8.230 nan 0.000 0.433 163 E N -0.175 119.919 120.200 -0.176 0.000 2.106 163 E HA -0.223 4.128 4.350 0.002 0.000 0.192 163 E C 2.324 178.814 176.600 -0.183 0.000 0.984 163 E CA 1.472 57.775 56.400 -0.161 0.000 0.806 163 E CB 0.038 29.657 29.700 -0.135 0.000 0.750 163 E HN 0.539 nan 8.360 nan 0.000 0.458 164 C N 0.371 119.522 119.300 -0.250 0.000 2.425 164 C HA -0.071 4.390 4.460 0.002 0.000 0.277 164 C C 2.511 177.453 174.990 -0.080 0.000 1.280 164 C CA 0.297 59.205 59.018 -0.183 0.000 1.744 164 C CB -0.811 26.792 27.740 -0.229 0.000 1.989 164 C HN 0.494 nan 8.230 nan 0.000 0.491 165 I N 0.719 121.199 120.570 -0.151 0.000 2.252 165 I HA -0.161 4.010 4.170 0.002 0.000 0.245 165 I C 2.601 178.537 176.117 -0.303 0.000 1.102 165 I CA 1.294 62.409 61.300 -0.310 0.000 1.385 165 I CB -0.521 37.176 38.000 -0.506 0.000 1.064 165 I HN 0.333 nan 8.210 nan 0.000 0.414 166 E N 0.890 120.959 120.200 -0.219 0.000 2.051 166 E HA -0.174 4.177 4.350 0.002 0.000 0.192 166 E C 2.291 178.838 176.600 -0.089 0.000 0.991 166 E CA 1.311 57.613 56.400 -0.163 0.000 0.799 166 E CB -0.238 29.383 29.700 -0.132 0.000 0.748 166 E HN 0.522 nan 8.360 nan 0.000 0.449 167 I N 0.674 121.204 120.570 -0.067 0.000 2.179 167 I HA -0.194 3.977 4.170 0.002 0.000 0.242 167 I C 2.492 178.605 176.117 -0.006 0.000 1.088 167 I CA 1.326 62.598 61.300 -0.046 0.000 1.357 167 I CB -0.601 37.365 38.000 -0.057 0.000 1.051 167 I HN 0.124 nan 8.210 nan 0.000 0.409 168 G N 0.875 109.729 108.800 0.090 0.000 2.440 168 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 168 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 168 G C 1.723 176.813 174.900 0.317 0.000 1.154 168 G CA 0.570 45.820 45.100 0.249 0.000 0.767 168 G HN 0.326 nan 8.290 nan 0.000 0.552 169 K N 0.547 121.104 120.400 0.260 0.000 2.097 169 K HA 0.026 4.347 4.320 0.002 0.000 0.206 169 K C 2.849 179.510 176.600 0.101 0.000 1.049 169 K CA 0.975 57.380 56.287 0.196 0.000 0.933 169 K CB -0.169 32.309 32.500 -0.037 0.000 0.717 169 K HN 0.294 nan 8.250 nan 0.000 0.442 170 A N 1.623 124.465 122.820 0.038 0.000 2.014 170 A HA -0.060 4.261 4.320 0.002 0.000 0.218 170 A C 1.986 179.576 177.584 0.009 0.000 1.163 170 A CA 0.952 52.996 52.037 0.012 0.000 0.652 170 A CB -0.496 18.494 19.000 -0.016 0.000 0.808 170 A HN 0.458 nan 8.150 nan 0.000 0.449 171 I N -5.859 114.702 120.570 -0.016 0.000 3.968 171 I HA 0.509 4.680 4.170 0.002 0.000 0.328 171 I C 1.137 177.324 176.117 0.116 0.000 1.290 171 I CA 0.686 61.954 61.300 -0.053 0.000 1.163 171 I CB 0.411 38.143 38.000 -0.446 0.000 1.024 171 I HN 0.302 nan 8.210 nan 0.000 0.413 172 G N 1.368 110.241 108.800 0.122 0.000 2.184 172 G HA2 -0.251 3.710 3.960 0.002 0.000 0.206 172 G HA3 -0.251 3.710 3.960 0.002 0.000 0.206 172 G C 0.328 175.279 174.900 0.085 0.000 0.995 172 G CA 0.178 45.358 45.100 0.132 0.000 0.651 172 G HN 0.517 nan 8.290 nan 0.000 0.511 173 S N -0.154 115.590 115.700 0.072 0.000 2.584 173 S HA 0.584 5.055 4.470 0.002 0.000 0.270 173 S C 0.940 175.238 174.600 -0.503 0.000 1.346 173 S CA 0.357 58.483 58.200 -0.123 0.000 1.018 173 S CB 0.727 63.876 63.200 -0.085 0.000 0.899 173 S HN 0.197 nan 8.310 nan 0.000 0.542 174 K N 1.397 121.259 120.400 -0.896 0.000 2.619 174 K HA 0.474 4.795 4.320 0.002 0.000 0.201 174 K C -0.536 175.093 176.600 -1.619 0.000 1.090 174 K CA -0.019 55.406 56.287 -1.437 0.000 1.063 174 K CB 0.704 32.835 32.500 -0.614 0.000 0.810 174 K HN 0.604 nan 8.250 nan 0.000 0.506 175 A N 0.676 122.533 122.820 -1.605 0.000 2.597 175 A HA 0.658 4.979 4.320 0.002 0.000 0.292 175 A C -2.145 175.190 177.584 -0.416 0.000 1.057 175 A CA -0.739 50.778 52.037 -0.868 0.000 0.674 175 A CB 1.240 19.874 19.000 -0.609 0.000 1.278 175 A HN 0.091 nan 8.150 nan 0.000 0.416 176 L N 0.760 121.909 121.223 -0.124 0.000 2.376 176 L HA 0.755 5.096 4.340 0.002 0.000 0.275 176 L C -0.532 176.366 176.870 0.046 0.000 0.987 176 L CA 0.268 55.146 54.840 0.064 0.000 0.828 176 L CB 1.974 44.130 42.059 0.163 0.000 1.249 176 L HN 0.650 nan 8.230 nan 0.000 0.409 177 T N 4.525 119.161 114.554 0.137 0.000 2.799 177 T HA 0.581 4.932 4.350 0.002 0.000 0.286 177 T C -0.572 174.224 174.700 0.161 0.000 0.973 177 T CA -0.287 61.948 62.100 0.224 0.000 1.035 177 T CB 1.242 70.276 68.868 0.277 0.000 0.932 177 T HN 0.368 nan 8.240 nan 0.000 0.469 178 V N 4.502 124.529 119.914 0.188 0.000 2.326 178 V HA 0.421 4.542 4.120 0.002 0.000 0.281 178 V C -0.945 175.303 176.094 0.255 0.000 1.015 178 V CA -0.979 61.426 62.300 0.175 0.000 0.823 178 V CB 0.839 32.735 31.823 0.122 0.000 1.009 178 V HN 0.907 nan 8.190 nan 0.000 0.436 179 W N 8.336 129.707 121.300 0.118 0.000 2.600 179 W HA 0.820 5.481 4.660 0.002 0.000 0.325 179 W C -0.739 175.872 176.519 0.154 0.000 1.034 179 W CA -0.903 56.510 57.345 0.112 0.000 1.226 179 W CB 1.320 30.832 29.460 0.085 0.000 1.379 179 W HN 0.590 nan 8.180 nan 0.000 0.466 180 I N 2.706 122.722 120.570 -0.924 0.000 3.002 180 I HA 0.813 4.984 4.170 0.002 0.000 0.310 180 I C 0.748 176.109 176.117 -1.260 0.000 1.087 180 I CA -1.217 59.577 61.300 -0.842 0.000 1.017 180 I CB 2.120 39.931 38.000 -0.316 0.000 1.226 180 I HN 0.637 nan 8.210 nan 0.000 0.443 181 G N 0.950 109.265 108.800 -0.808 0.000 3.042 181 G HA2 0.067 4.028 3.960 0.002 0.000 0.212 181 G HA3 0.067 4.028 3.960 0.002 0.000 0.212 181 G C -0.050 174.683 174.900 -0.279 0.000 1.166 181 G CA -0.129 44.637 45.100 -0.557 0.000 0.767 181 G HN 0.716 nan 8.290 nan 0.000 0.546 182 D N 1.026 121.295 120.400 -0.219 0.000 2.752 182 D HA 0.400 5.041 4.640 0.002 0.000 0.225 182 D C 0.923 177.177 176.300 -0.077 0.000 1.104 182 D CA 1.809 55.756 54.000 -0.089 0.000 0.832 182 D CB 0.778 41.559 40.800 -0.031 0.000 1.161 182 D HN 0.387 nan 8.370 nan 0.000 0.505 183 G N 0.161 108.952 108.800 -0.015 0.000 2.335 183 G HA2 0.513 4.474 3.960 0.002 0.000 0.291 183 G HA3 0.513 4.474 3.960 0.002 0.000 0.291 183 G C -1.358 173.593 174.900 0.084 0.000 1.261 183 G CA -0.227 44.880 45.100 0.013 0.000 0.871 183 G HN 0.693 nan 8.290 nan 0.000 0.491 184 S N -1.234 114.546 115.700 0.133 0.000 2.595 184 S HA 0.672 5.143 4.470 0.002 0.000 0.281 184 S C -0.352 174.376 174.600 0.214 0.000 1.117 184 S CA -0.792 57.540 58.200 0.219 0.000 0.873 184 S CB 2.288 65.680 63.200 0.320 0.000 1.108 184 S HN 0.419 nan 8.310 nan 0.000 0.477 185 N N -0.514 118.287 118.700 0.168 0.000 2.184 185 N HA 0.417 5.158 4.740 0.002 0.000 0.206 185 N C -1.489 173.748 175.510 -0.455 0.000 1.151 185 N CA 0.152 53.150 53.050 -0.087 0.000 0.878 185 N CB 0.105 38.459 38.487 -0.222 0.000 1.014 185 N HN 0.584 nan 8.380 nan 0.000 0.512 186 F N 0.019 120.047 119.950 0.131 0.000 2.578 186 F HA 0.451 4.979 4.527 0.002 0.000 0.311 186 F C -2.294 173.313 175.800 -0.322 0.000 1.094 186 F CA -2.395 55.546 58.000 -0.100 0.000 0.923 186 F CB 1.974 40.947 39.000 -0.047 0.000 1.230 186 F HN -0.297 nan 8.300 nan 0.000 0.450 187 P HA 0.228 nan 4.420 nan 0.000 0.268 187 P C 0.687 177.889 177.300 -0.164 0.000 1.205 187 P CA 1.207 63.956 63.100 -0.585 0.000 0.771 187 P CB 0.787 32.181 31.700 -0.511 0.000 0.858 188 G N 2.161 110.886 108.800 -0.125 0.000 2.284 188 G HA2 -0.369 3.592 3.960 0.002 0.000 0.247 188 G HA3 -0.369 3.592 3.960 0.002 0.000 0.247 188 G C 1.292 176.145 174.900 -0.078 0.000 1.012 188 G CA 0.529 45.560 45.100 -0.115 0.000 0.618 188 G HN 0.569 nan 8.290 nan 0.000 0.521 189 Q N 0.613 120.413 119.800 -0.000 0.000 2.112 189 Q HA 0.052 4.393 4.340 0.002 0.000 0.206 189 Q C 0.892 176.890 176.000 -0.004 0.000 0.987 189 Q CA 1.820 57.644 55.803 0.034 0.000 0.858 189 Q CB -0.096 28.745 28.738 0.172 0.000 0.905 189 Q HN 0.572 nan 8.270 nan 0.000 0.420 190 S N 0.659 116.354 115.700 -0.008 0.000 2.566 190 S HA 0.289 4.760 4.470 0.002 0.000 0.298 190 S C -0.870 173.622 174.600 -0.180 0.000 1.083 190 S CA -0.921 57.259 58.200 -0.033 0.000 0.978 190 S CB 1.565 64.814 63.200 0.082 0.000 1.073 190 S HN 0.316 nan 8.310 nan 0.000 0.491 191 N N 1.842 120.472 118.700 -0.117 0.000 2.437 191 N HA 0.150 4.891 4.740 0.002 0.000 0.243 191 N C 0.338 175.841 175.510 -0.012 0.000 1.041 191 N CA -0.354 52.607 53.050 -0.148 0.000 0.940 191 N CB 0.027 38.477 38.487 -0.061 0.000 1.133 191 N HN 0.395 nan 8.380 nan 0.000 0.506 192 F N 2.107 122.084 119.950 0.046 0.000 2.087 192 F HA -0.217 4.311 4.527 0.002 0.000 0.299 192 F C 2.424 178.261 175.800 0.062 0.000 1.100 192 F CA 1.320 59.338 58.000 0.029 0.000 1.226 192 F CB -1.226 37.775 39.000 0.001 0.000 0.983 192 F HN 0.417 nan 8.300 nan 0.000 0.479 193 T N 0.030 114.742 114.554 0.263 0.000 2.737 193 T HA -0.124 4.227 4.350 0.002 0.000 0.265 193 T C 2.079 176.883 174.700 0.174 0.000 1.038 193 T CA 1.320 63.548 62.100 0.213 0.000 1.144 193 T CB -0.212 68.742 68.868 0.145 0.000 0.866 193 T HN 0.198 nan 8.240 nan 0.000 0.434 194 R N 1.207 121.775 120.500 0.113 0.000 2.096 194 R HA 0.071 4.412 4.340 0.002 0.000 0.235 194 R C 2.814 179.178 176.300 0.107 0.000 1.127 194 R CA 1.195 57.343 56.100 0.079 0.000 0.968 194 R CB -0.498 29.826 30.300 0.039 0.000 0.861 194 R HN 0.344 nan 8.270 nan 0.000 0.440 195 A N 1.152 124.055 122.820 0.138 0.000 1.902 195 A HA -0.194 4.127 4.320 0.002 0.000 0.217 195 A C 1.926 179.656 177.584 0.242 0.000 1.181 195 A CA 1.116 53.247 52.037 0.158 0.000 0.623 195 A CB -0.561 18.531 19.000 0.154 0.000 0.818 195 A HN 0.321 nan 8.150 nan 0.000 0.443 196 F N 1.085 121.072 119.950 0.062 0.000 2.186 196 F HA -0.050 4.477 4.527 0.002 0.000 0.299 196 F C 2.086 177.947 175.800 0.103 0.000 1.090 196 F CA 1.617 59.645 58.000 0.047 0.000 1.307 196 F CB -0.579 38.419 39.000 -0.004 0.000 1.019 196 F HN 0.399 nan 8.300 nan 0.000 0.489 197 E N -0.102 120.114 120.200 0.027 0.000 2.077 197 E HA -0.215 4.136 4.350 0.002 0.000 0.193 197 E C 2.325 178.903 176.600 -0.036 0.000 0.989 197 E CA 1.227 57.569 56.400 -0.096 0.000 0.800 197 E CB -0.199 29.479 29.700 -0.038 0.000 0.746 197 E HN 0.411 nan 8.360 nan 0.000 0.452 198 R N -0.038 120.489 120.500 0.046 0.000 2.081 198 R HA -0.179 4.162 4.340 0.002 0.000 0.235 198 R C 2.370 178.710 176.300 0.066 0.000 1.131 198 R CA 1.497 57.627 56.100 0.050 0.000 0.960 198 R CB -0.487 29.860 30.300 0.078 0.000 0.856 198 R HN 0.286 nan 8.270 nan 0.000 0.436 199 Y N 1.743 122.045 120.300 0.003 0.000 2.145 199 Y HA -0.189 4.362 4.550 0.002 0.000 0.286 199 Y C 1.988 177.855 175.900 -0.055 0.000 1.145 199 Y CA 1.459 59.569 58.100 0.016 0.000 1.148 199 Y CB -0.333 38.203 38.460 0.126 0.000 0.981 199 Y HN -0.064 nan 8.280 nan 0.000 0.507 200 L N -0.748 120.493 121.223 0.030 0.000 2.079 200 L HA -0.245 4.096 4.340 0.002 0.000 0.210 200 L C 2.839 179.606 176.870 -0.172 0.000 1.081 200 L CA 1.697 56.452 54.840 -0.143 0.000 0.752 200 L CB -0.836 41.035 42.059 -0.314 0.000 0.896 200 L HN 0.279 nan 8.230 nan 0.000 0.433 201 S N -0.430 115.191 115.700 -0.132 0.000 2.368 201 S HA -0.138 4.333 4.470 0.002 0.000 0.224 201 S C 2.123 176.652 174.600 -0.119 0.000 1.029 201 S CA 1.146 59.280 58.200 -0.111 0.000 0.988 201 S CB -0.044 63.110 63.200 -0.076 0.000 0.838 201 S HN 0.429 nan 8.310 nan 0.000 0.462 202 A N 1.800 124.536 122.820 -0.140 0.000 1.898 202 A HA 0.016 4.337 4.320 0.002 0.000 0.216 202 A C 2.265 179.735 177.584 -0.191 0.000 1.181 202 A CA 1.533 53.480 52.037 -0.149 0.000 0.620 202 A CB -0.568 18.340 19.000 -0.154 0.000 0.819 202 A HN 0.542 nan 8.150 nan 0.000 0.442 203 M N -0.449 118.971 119.600 -0.299 0.000 2.229 203 M HA -0.072 4.409 4.480 0.002 0.000 0.264 203 M C 2.460 178.694 176.300 -0.110 0.000 1.063 203 M CA 1.400 56.543 55.300 -0.262 0.000 1.114 203 M CB -1.352 31.009 32.600 -0.397 0.000 1.387 203 M HN 0.500 nan 8.290 nan 0.000 0.420 204 A N -0.042 122.705 122.820 -0.121 0.000 1.972 204 A HA -0.166 4.155 4.320 0.002 0.000 0.219 204 A C 2.093 179.667 177.584 -0.016 0.000 1.169 204 A CA 1.540 53.526 52.037 -0.085 0.000 0.635 204 A CB -0.584 18.344 19.000 -0.121 0.000 0.810 204 A HN 0.542 nan 8.150 nan 0.000 0.446 205 E N -0.386 119.787 120.200 -0.045 0.000 2.072 205 E HA -0.122 4.229 4.350 0.002 0.000 0.191 205 E C 1.887 178.472 176.600 -0.024 0.000 0.985 205 E CA 1.119 57.498 56.400 -0.034 0.000 0.801 205 E CB -0.245 29.424 29.700 -0.051 0.000 0.750 205 E HN 0.703 nan 8.360 nan 0.000 0.452 206 I N 0.354 120.903 120.570 -0.036 0.000 2.226 206 I HA -0.297 3.874 4.170 0.002 0.000 0.245 206 I C 2.383 178.491 176.117 -0.016 0.000 1.100 206 I CA 1.098 62.370 61.300 -0.047 0.000 1.374 206 I CB -0.308 37.656 38.000 -0.061 0.000 1.057 206 I HN 0.157 nan 8.210 nan 0.000 0.413 207 Y N 1.927 122.170 120.300 -0.095 0.000 2.207 207 Y HA -0.335 4.216 4.550 0.002 0.000 0.287 207 Y C 2.489 178.341 175.900 -0.081 0.000 1.156 207 Y CA 1.838 59.892 58.100 -0.077 0.000 1.182 207 Y CB -0.165 38.255 38.460 -0.066 0.000 0.979 207 Y HN -0.038 nan 8.280 nan 0.000 0.521 208 K N -0.326 120.147 120.400 0.121 0.000 2.152 208 K HA -0.093 4.228 4.320 0.002 0.000 0.206 208 K C 1.971 178.525 176.600 -0.077 0.000 1.048 208 K CA 1.353 57.663 56.287 0.038 0.000 0.933 208 K CB -0.666 31.844 32.500 0.017 0.000 0.721 208 K HN 0.416 nan 8.250 nan 0.000 0.447 209 G N -0.418 108.308 108.800 -0.122 0.000 3.088 209 G HA2 0.103 4.064 3.960 0.002 0.000 0.212 209 G HA3 0.103 4.064 3.960 0.002 0.000 0.212 209 G C -0.088 174.637 174.900 -0.291 0.000 1.173 209 G CA -0.310 44.677 45.100 -0.188 0.000 0.779 209 G HN 0.086 nan 8.290 nan 0.000 0.540 210 L N 1.372 122.410 121.223 -0.308 0.000 2.360 210 L HA 0.269 4.610 4.340 0.002 0.000 0.276 210 L C -1.916 174.752 176.870 -0.337 0.000 1.121 210 L CA -1.768 52.847 54.840 -0.375 0.000 0.845 210 L CB 1.266 43.090 42.059 -0.391 0.000 1.143 210 L HN -0.072 nan 8.230 nan 0.000 0.452 211 P HA 0.011 nan 4.420 nan 0.000 0.271 211 P C 0.058 177.303 177.300 -0.092 0.000 1.244 211 P CA -0.336 62.603 63.100 -0.268 0.000 0.793 211 P CB 0.586 32.066 31.700 -0.365 0.000 0.984 212 D N 0.250 120.626 120.400 -0.041 0.000 2.178 212 D HA -0.134 4.507 4.640 0.002 0.000 0.201 212 D C 0.656 176.977 176.300 0.034 0.000 0.980 212 D CA 1.403 55.396 54.000 -0.011 0.000 0.842 212 D CB -0.320 40.476 40.800 -0.005 0.000 0.948 212 D HN 0.533 nan 8.370 nan 0.000 0.472 213 D N -1.276 119.185 120.400 0.100 0.000 2.491 213 D HA -0.002 4.639 4.640 0.002 0.000 0.228 213 D C -0.135 176.248 176.300 0.139 0.000 1.183 213 D CA -0.511 53.547 54.000 0.097 0.000 0.827 213 D CB -0.639 40.206 40.800 0.076 0.000 0.989 213 D HN 0.048 nan 8.370 nan 0.000 0.494 214 W N 0.957 122.173 121.300 -0.140 0.000 2.576 214 W HA 0.525 5.186 4.660 0.001 0.000 0.360 214 W C 0.369 176.742 176.519 -0.242 0.000 1.109 214 W CA -0.717 56.517 57.345 -0.184 0.000 1.237 214 W CB 1.449 30.790 29.460 -0.198 0.000 1.369 214 W HN -0.393 nan 8.180 nan 0.000 0.609 215 K N 1.506 121.803 120.400 -0.171 0.000 2.385 215 K HA 0.615 4.936 4.320 0.002 0.000 0.248 215 K C -1.808 174.501 176.600 -0.486 0.000 0.955 215 K CA -1.307 54.761 56.287 -0.365 0.000 0.816 215 K CB 2.412 34.576 32.500 -0.560 0.000 1.250 215 K HN 0.220 nan 8.250 nan 0.000 0.434 216 L N 3.047 124.049 121.223 -0.368 0.000 2.316 216 L HA 0.478 4.819 4.340 0.002 0.000 0.280 216 L C -1.710 175.091 176.870 -0.114 0.000 1.006 216 L CA -0.282 54.431 54.840 -0.211 0.000 0.836 216 L CB 0.446 42.499 42.059 -0.010 0.000 1.221 216 L HN 0.369 nan 8.230 nan 0.000 0.418 217 F N 2.824 122.814 119.950 0.067 0.000 2.415 217 F HA 0.593 5.120 4.527 0.001 0.000 0.348 217 F C 0.631 176.480 175.800 0.081 0.000 1.119 217 F CA -0.839 57.192 58.000 0.051 0.000 1.069 217 F CB 1.571 40.570 39.000 -0.002 0.000 1.124 217 F HN 0.530 nan 8.300 nan 0.000 0.472 218 S N 1.568 117.453 115.700 0.309 0.000 2.451 218 S HA 0.532 5.003 4.470 0.002 0.000 0.301 218 S C -0.690 174.042 174.600 0.219 0.000 1.116 218 S CA -0.909 57.455 58.200 0.272 0.000 1.093 218 S CB 1.907 65.294 63.200 0.310 0.000 1.017 218 S HN 0.690 nan 8.310 nan 0.000 0.482 219 E N 2.915 123.242 120.200 0.213 0.000 2.129 219 E HA 0.208 4.559 4.350 0.002 0.000 0.268 219 E C -0.231 176.504 176.600 0.226 0.000 0.900 219 E CA -0.769 55.711 56.400 0.133 0.000 0.755 219 E CB 0.575 30.331 29.700 0.093 0.000 1.117 219 E HN 0.910 nan 8.360 nan 0.000 0.410 220 H N 3.267 122.431 119.070 0.157 0.000 2.547 220 H HA 0.501 5.058 4.556 0.002 0.000 0.362 220 H C -0.850 174.585 175.328 0.179 0.000 1.181 220 H CA -0.692 55.428 56.048 0.120 0.000 1.376 220 H CB 1.327 31.124 29.762 0.058 0.000 1.488 220 H HN 0.393 nan 8.280 nan 0.000 0.583 221 K N 2.789 123.285 120.400 0.160 0.000 2.571 221 K HA 0.102 4.423 4.320 0.002 0.000 0.252 221 K C 0.652 177.223 176.600 -0.048 0.000 0.956 221 K CA -0.594 55.663 56.287 -0.050 0.000 0.822 221 K CB 2.565 34.967 32.500 -0.165 0.000 1.286 221 K HN 0.702 nan 8.250 nan 0.000 0.439 222 M N 3.278 122.844 119.600 -0.057 0.000 2.108 222 M HA -0.116 4.365 4.480 0.002 0.000 0.261 222 M C -0.413 175.959 176.300 0.120 0.000 1.066 222 M CA 1.743 57.077 55.300 0.056 0.000 1.107 222 M CB 0.115 32.827 32.600 0.186 0.000 1.356 222 M HN 0.623 nan 8.290 nan 0.000 0.406 223 Y N -2.536 117.721 120.300 -0.071 0.000 2.713 223 Y HA 0.492 5.043 4.550 0.002 0.000 0.335 223 Y C -1.126 174.711 175.900 -0.106 0.000 1.222 223 Y CA -1.671 56.381 58.100 -0.080 0.000 1.061 223 Y CB 0.307 38.779 38.460 0.019 0.000 1.314 223 Y HN 0.311 nan 8.280 nan 0.000 0.453 224 E N 1.740 121.829 120.200 -0.185 0.000 7.504 224 E HA -0.112 4.239 4.350 0.002 0.000 0.337 224 E C -2.393 174.109 176.600 -0.164 0.000 0.701 224 E CA 0.465 56.684 56.400 -0.302 0.000 1.302 224 E CB 0.172 29.797 29.700 -0.125 0.000 0.927 224 E HN 0.656 nan 8.360 nan 0.000 0.263 225 P HA -0.022 nan 4.420 nan 0.000 0.233 225 P C 0.255 177.068 177.300 -0.811 0.000 1.167 225 P CA 1.176 64.031 63.100 -0.407 0.000 0.770 225 P CB 0.197 31.813 31.700 -0.140 0.000 0.837 226 A N -0.223 122.272 122.820 -0.542 0.000 2.362 226 A HA 0.403 4.724 4.320 0.002 0.000 0.276 226 A C -0.042 177.265 177.584 -0.462 0.000 1.153 226 A CA -0.376 51.411 52.037 -0.417 0.000 0.813 226 A CB -0.334 18.567 19.000 -0.164 0.000 1.081 226 A HN -0.034 nan 8.150 nan 0.000 0.507 227 F N 1.147 121.138 119.950 0.067 0.000 2.653 227 F HA 0.197 4.725 4.527 0.002 0.000 0.304 227 F C 0.937 176.767 175.800 0.049 0.000 1.092 227 F CA 0.131 58.161 58.000 0.050 0.000 1.279 227 F CB -0.088 38.912 39.000 -0.001 0.000 1.044 227 F HN 0.809 nan 8.300 nan 0.000 0.564 228 Y N -0.160 120.183 120.300 0.071 0.000 2.846 228 Y HA 0.354 4.905 4.550 0.002 0.000 0.258 228 Y C 0.545 176.484 175.900 0.064 0.000 1.077 228 Y CA 0.321 58.454 58.100 0.055 0.000 1.270 228 Y CB 0.263 38.750 38.460 0.046 0.000 1.476 228 Y HN -0.142 nan 8.280 nan 0.000 0.460 229 S N -0.208 115.365 115.700 -0.211 0.000 2.564 229 S HA 0.757 5.228 4.470 0.002 0.000 0.274 229 S C -1.065 173.466 174.600 -0.115 0.000 1.124 229 S CA -0.401 57.629 58.200 -0.284 0.000 0.869 229 S CB 2.160 65.236 63.200 -0.207 0.000 1.105 229 S HN 0.101 nan 8.310 nan 0.000 0.472 230 T N 2.094 116.549 114.554 -0.165 0.000 2.886 230 T HA 0.422 4.773 4.350 0.002 0.000 0.292 230 T C 1.176 175.760 174.700 -0.192 0.000 1.012 230 T CA -0.611 61.405 62.100 -0.139 0.000 0.982 230 T CB 1.637 70.432 68.868 -0.122 0.000 1.018 230 T HN 0.521 nan 8.240 nan 0.000 0.451 231 V N 2.742 122.550 119.914 -0.176 0.000 2.233 231 V HA -0.079 4.042 4.120 0.002 0.000 0.247 231 V C 1.271 177.117 176.094 -0.414 0.000 1.050 231 V CA 1.469 63.618 62.300 -0.251 0.000 1.010 231 V CB -0.211 31.502 31.823 -0.184 0.000 0.637 231 V HN 0.721 nan 8.190 nan 0.000 0.444 232 V N 3.111 122.809 119.914 -0.360 0.000 2.174 232 V HA 0.128 4.249 4.120 0.002 0.000 0.259 232 V C 1.296 177.304 176.094 -0.143 0.000 1.261 232 V CA -0.003 62.112 62.300 -0.308 0.000 1.137 232 V CB 0.522 32.206 31.823 -0.232 0.000 1.290 232 V HN 0.628 nan 8.190 nan 0.000 0.486 233 Q N 2.119 121.801 119.800 -0.196 0.000 2.212 233 Q HA -0.012 4.329 4.340 0.002 0.000 0.199 233 Q C 0.171 176.156 176.000 -0.025 0.000 0.950 233 Q CA 1.511 57.245 55.803 -0.115 0.000 0.863 233 Q CB 0.471 29.093 28.738 -0.192 0.000 0.944 233 Q HN 0.777 nan 8.270 nan 0.000 0.465 234 D N -2.006 118.336 120.400 -0.097 0.000 2.664 234 D HA 0.033 4.674 4.640 0.002 0.000 0.292 234 D C 0.863 176.906 176.300 -0.427 0.000 1.214 234 D CA -0.500 53.418 54.000 -0.138 0.000 0.932 234 D CB -0.891 39.857 40.800 -0.087 0.000 1.420 234 D HN 0.138 nan 8.370 nan 0.000 0.471 235 W N 0.614 121.457 121.300 -0.762 0.000 2.421 235 W HA 0.089 4.750 4.660 0.002 0.000 0.270 235 W C 1.031 177.412 176.519 -0.230 0.000 1.233 235 W CA 1.169 58.140 57.345 -0.623 0.000 1.226 235 W CB -1.295 27.925 29.460 -0.400 0.000 1.121 235 W HN 0.448 nan 8.180 nan 0.000 0.579 236 G N 1.509 109.723 108.800 -0.978 0.000 2.404 236 G HA2 -0.252 3.709 3.960 0.002 0.000 0.215 236 G HA3 -0.252 3.709 3.960 0.002 0.000 0.215 236 G C 1.508 176.157 174.900 -0.419 0.000 1.174 236 G CA 2.045 46.593 45.100 -0.919 0.000 0.780 236 G HN 0.291 nan 8.290 nan 0.000 0.537 237 T N 0.948 115.278 114.554 -0.373 0.000 2.821 237 T HA -0.125 4.226 4.350 0.002 0.000 0.267 237 T C 2.344 176.961 174.700 -0.138 0.000 1.046 237 T CA 1.217 63.115 62.100 -0.337 0.000 1.139 237 T CB -0.260 68.294 68.868 -0.524 0.000 0.871 237 T HN 0.220 nan 8.240 nan 0.000 0.454 238 N N 0.524 119.170 118.700 -0.090 0.000 2.120 238 N HA -0.114 4.627 4.740 0.002 0.000 0.188 238 N C 1.589 177.168 175.510 0.114 0.000 1.024 238 N CA 1.183 54.278 53.050 0.074 0.000 0.852 238 N CB -0.464 38.125 38.487 0.169 0.000 1.003 238 N HN 0.482 nan 8.380 nan 0.000 0.424 239 Y N 1.202 121.496 120.300 -0.011 0.000 2.181 239 Y HA -0.060 4.490 4.550 0.002 0.000 0.288 239 Y C 2.157 178.068 175.900 0.020 0.000 1.146 239 Y CA 1.365 59.474 58.100 0.015 0.000 1.164 239 Y CB -0.441 37.967 38.460 -0.087 0.000 0.982 239 Y HN 0.048 nan 8.280 nan 0.000 0.515 240 L N -0.470 120.715 121.223 -0.064 0.000 2.131 240 L HA -0.247 4.094 4.340 0.002 0.000 0.210 240 L C 2.378 179.236 176.870 -0.020 0.000 1.092 240 L CA 1.389 56.199 54.840 -0.049 0.000 0.759 240 L CB -0.543 41.603 42.059 0.145 0.000 0.903 240 L HN 0.293 nan 8.230 nan 0.000 0.435 241 I N -0.248 120.384 120.570 0.104 0.000 2.133 241 I HA -0.273 3.897 4.170 0.002 0.000 0.238 241 I C 2.820 178.945 176.117 0.015 0.000 1.074 241 I CA 1.262 62.650 61.300 0.145 0.000 1.342 241 I CB -0.471 37.709 38.000 0.300 0.000 1.053 241 I HN 0.180 nan 8.210 nan 0.000 0.404 242 A N -0.002 122.809 122.820 -0.014 0.000 1.908 242 A HA -0.296 4.025 4.320 0.002 0.000 0.218 242 A C 2.227 179.730 177.584 -0.135 0.000 1.181 242 A CA 1.991 54.013 52.037 -0.025 0.000 0.627 242 A CB -0.656 18.361 19.000 0.030 0.000 0.818 242 A HN 0.424 nan 8.150 nan 0.000 0.445 243 Q N -0.432 119.169 119.800 -0.331 0.000 2.119 243 Q HA -0.092 4.249 4.340 0.002 0.000 0.201 243 Q C 1.993 177.881 176.000 -0.187 0.000 0.972 243 Q CA 2.391 58.004 55.803 -0.317 0.000 0.847 243 Q CB -0.791 27.613 28.738 -0.556 0.000 0.903 243 Q HN 0.586 nan 8.270 nan 0.000 0.433 244 T N 0.495 114.943 114.554 -0.176 0.000 2.770 244 T HA -0.016 4.335 4.350 0.002 0.000 0.263 244 T C 1.682 176.257 174.700 -0.208 0.000 1.039 244 T CA 1.157 63.161 62.100 -0.160 0.000 1.142 244 T CB -0.169 68.609 68.868 -0.150 0.000 0.868 244 T HN 0.207 nan 8.240 nan 0.000 0.435 245 L N 0.192 121.280 121.223 -0.225 0.000 2.027 245 L HA 0.202 4.543 4.340 0.002 0.000 0.206 245 L C 1.547 178.018 176.870 -0.665 0.000 1.074 245 L CA 0.957 55.545 54.840 -0.420 0.000 0.745 245 L CB -0.717 41.189 42.059 -0.256 0.000 0.898 245 L HN 0.531 nan 8.230 nan 0.000 0.433 246 G N -2.505 106.111 108.800 -0.306 0.000 2.359 246 G HA2 -0.039 3.922 3.960 0.002 0.000 0.303 246 G HA3 -0.039 3.922 3.960 0.002 0.000 0.303 246 G C -2.574 172.400 174.900 0.123 0.000 1.293 246 G CA -0.497 44.515 45.100 -0.146 0.000 0.964 246 G HN -0.222 nan 8.290 nan 0.000 0.531 247 P HA -0.086 nan 4.420 nan 0.000 0.217 247 P C 1.591 179.011 177.300 0.199 0.000 1.151 247 P CA 1.839 65.045 63.100 0.176 0.000 0.849 247 P CB 0.034 31.824 31.700 0.149 0.000 0.787 248 K N -1.205 119.356 120.400 0.269 0.000 2.432 248 K HA 0.170 4.491 4.320 0.002 0.000 0.196 248 K C 0.811 177.501 176.600 0.150 0.000 1.038 248 K CA 0.120 56.474 56.287 0.110 0.000 0.986 248 K CB -0.013 32.376 32.500 -0.186 0.000 0.782 248 K HN 0.083 nan 8.250 nan 0.000 0.485 249 A N 1.834 124.842 122.820 0.313 0.000 2.260 249 A HA 0.295 4.616 4.320 0.002 0.000 0.308 249 A C -0.497 177.215 177.584 0.214 0.000 1.254 249 A CA -0.405 51.781 52.037 0.247 0.000 0.874 249 A CB 0.498 19.652 19.000 0.256 0.000 1.153 249 A HN 0.109 nan 8.150 nan 0.000 0.527 250 Q N 0.455 120.422 119.800 0.278 0.000 2.605 250 Q HA 0.501 4.842 4.340 0.002 0.000 0.296 250 Q C -1.325 174.861 176.000 0.311 0.000 1.056 250 Q CA -0.830 55.158 55.803 0.308 0.000 0.778 250 Q CB 2.217 31.177 28.738 0.370 0.000 1.497 250 Q HN 0.771 nan 8.270 nan 0.000 0.443 251 C N 1.270 120.694 119.300 0.206 0.000 2.358 251 C HA 0.654 5.115 4.460 0.002 0.000 0.342 251 C C -0.276 174.683 174.990 -0.051 0.000 1.234 251 C CA -0.687 58.422 59.018 0.151 0.000 1.969 251 C CB -0.067 27.803 27.740 0.216 0.000 2.346 251 C HN 0.651 nan 8.230 nan 0.000 0.525 252 L N 3.033 124.195 121.223 -0.101 0.000 2.322 252 L HA 0.693 5.034 4.340 0.002 0.000 0.281 252 L C -0.809 175.857 176.870 -0.339 0.000 1.014 252 L CA -0.141 54.481 54.840 -0.363 0.000 0.815 252 L CB 1.142 42.948 42.059 -0.422 0.000 1.247 252 L HN 0.554 nan 8.230 nan 0.000 0.421 253 V N 4.193 123.832 119.914 -0.459 0.000 2.333 253 V HA 0.281 4.402 4.120 0.002 0.000 0.274 253 V C -0.379 175.543 176.094 -0.287 0.000 1.028 253 V CA -0.569 61.547 62.300 -0.307 0.000 0.851 253 V CB 1.187 32.855 31.823 -0.258 0.000 1.000 253 V HN 0.654 nan 8.190 nan 0.000 0.456 254 D N 4.561 124.727 120.400 -0.390 0.000 2.373 254 D HA 0.287 4.928 4.640 0.002 0.000 0.227 254 D C 1.186 177.380 176.300 -0.175 0.000 1.091 254 D CA -0.352 53.397 54.000 -0.418 0.000 0.840 254 D CB 1.631 41.791 40.800 -1.067 0.000 1.060 254 D HN 0.383 nan 8.370 nan 0.000 0.502 255 L N 2.994 124.232 121.223 0.024 0.000 2.064 255 L HA -0.178 4.163 4.340 0.002 0.000 0.216 255 L C 2.110 179.122 176.870 0.236 0.000 1.077 255 L CA 1.738 56.681 54.840 0.171 0.000 0.766 255 L CB -0.498 41.648 42.059 0.145 0.000 0.890 255 L HN 0.476 nan 8.230 nan 0.000 0.435 256 G N -2.362 106.511 108.800 0.121 0.000 3.124 256 G HA2 -0.064 3.897 3.960 0.002 0.000 0.212 256 G HA3 -0.064 3.897 3.960 0.002 0.000 0.212 256 G C 0.847 175.874 174.900 0.212 0.000 1.181 256 G CA -0.221 44.982 45.100 0.173 0.000 0.803 256 G HN 0.550 nan 8.290 nan 0.000 0.529 257 H N -0.169 118.809 119.070 -0.153 0.000 2.537 257 H HA 0.175 4.732 4.556 0.002 0.000 0.295 257 H C 0.021 175.076 175.328 -0.455 0.000 1.054 257 H CA -0.434 55.397 56.048 -0.361 0.000 1.156 257 H CB 0.369 29.842 29.762 -0.483 0.000 1.468 257 H HN 0.375 nan 8.280 nan 0.000 0.551 258 H N -0.157 119.025 119.070 0.186 0.000 2.710 258 H HA 0.448 5.005 4.556 0.002 0.000 0.361 258 H C 0.083 175.514 175.328 0.172 0.000 1.175 258 H CA -0.869 55.291 56.048 0.187 0.000 1.206 258 H CB 1.543 31.405 29.762 0.166 0.000 1.750 258 H HN 0.203 nan 8.280 nan 0.000 0.553 259 A N 2.063 125.051 122.820 0.279 0.000 2.448 259 A HA 0.211 4.532 4.320 0.002 0.000 0.239 259 A C -2.148 175.546 177.584 0.183 0.000 1.080 259 A CA -1.003 51.161 52.037 0.213 0.000 0.779 259 A CB -0.698 18.396 19.000 0.156 0.000 1.026 259 A HN 0.406 nan 8.150 nan 0.000 0.499 260 P HA 0.044 nan 4.420 nan 0.000 0.264 260 P C 0.024 177.377 177.300 0.088 0.000 1.183 260 P CA 0.637 63.806 63.100 0.116 0.000 0.763 260 P CB 0.207 31.967 31.700 0.100 0.000 0.807 261 N N -1.278 117.464 118.700 0.069 0.000 2.900 261 N HA -0.143 4.598 4.740 0.002 0.000 0.240 261 N C -0.362 175.172 175.510 0.039 0.000 0.953 261 N CA 1.212 54.289 53.050 0.046 0.000 0.950 261 N CB -2.358 36.153 38.487 0.040 0.000 1.102 261 N HN 0.390 nan 8.380 nan 0.000 0.593 262 T N 1.709 116.298 114.554 0.059 0.000 2.946 262 T HA -0.056 4.295 4.350 0.002 0.000 0.312 262 T C 0.813 175.497 174.700 -0.027 0.000 1.066 262 T CA 0.015 62.138 62.100 0.039 0.000 1.138 262 T CB 0.529 69.449 68.868 0.086 0.000 1.014 262 T HN 0.161 nan 8.240 nan 0.000 0.544 263 N N 2.910 121.578 118.700 -0.054 0.000 2.521 263 N HA 0.127 4.868 4.740 0.002 0.000 0.236 263 N C 1.006 176.413 175.510 -0.172 0.000 1.067 263 N CA -0.197 52.797 53.050 -0.093 0.000 0.939 263 N CB 0.043 38.483 38.487 -0.079 0.000 1.201 263 N HN 0.552 nan 8.380 nan 0.000 0.511 264 I N 1.869 122.316 120.570 -0.205 0.000 2.315 264 I HA -0.227 3.944 4.170 0.002 0.000 0.248 264 I C 2.213 178.190 176.117 -0.234 0.000 1.117 264 I CA 0.739 61.851 61.300 -0.313 0.000 1.404 264 I CB -0.013 37.793 38.000 -0.324 0.000 1.071 264 I HN 0.531 nan 8.210 nan 0.000 0.419 265 E N 1.536 121.634 120.200 -0.171 0.000 2.204 265 E HA -0.300 4.051 4.350 0.002 0.000 0.195 265 E C 2.088 178.585 176.600 -0.171 0.000 0.990 265 E CA 1.391 57.702 56.400 -0.147 0.000 0.821 265 E CB -0.643 28.964 29.700 -0.154 0.000 0.750 265 E HN 0.582 nan 8.360 nan 0.000 0.477 266 M N 0.835 120.314 119.600 -0.202 0.000 2.156 266 M HA -0.055 4.426 4.480 0.002 0.000 0.264 266 M C 2.283 178.362 176.300 -0.368 0.000 1.067 266 M CA 1.238 56.403 55.300 -0.225 0.000 1.131 266 M CB -0.056 32.432 32.600 -0.187 0.000 1.368 266 M HN 0.010 nan 8.290 nan 0.000 0.416 267 I N -0.262 120.002 120.570 -0.510 0.000 2.208 267 I HA -0.288 3.883 4.170 0.002 0.000 0.245 267 I C 2.222 178.016 176.117 -0.537 0.000 1.097 267 I CA 1.111 61.890 61.300 -0.869 0.000 1.363 267 I CB -0.475 37.032 38.000 -0.820 0.000 1.051 267 I HN 0.165 nan 8.210 nan 0.000 0.413 268 V N 0.991 120.741 119.914 -0.274 0.000 2.343 268 V HA -0.320 3.801 4.120 0.002 0.000 0.247 268 V C 2.702 178.740 176.094 -0.093 0.000 1.051 268 V CA 2.083 64.324 62.300 -0.098 0.000 1.036 268 V CB -0.995 30.890 31.823 0.102 0.000 0.654 268 V HN 0.515 nan 8.190 nan 0.000 0.451 269 A N -0.303 122.437 122.820 -0.133 0.000 1.902 269 A HA -0.181 4.139 4.320 0.002 0.000 0.217 269 A C 2.370 179.896 177.584 -0.095 0.000 1.181 269 A CA 1.399 53.368 52.037 -0.112 0.000 0.623 269 A CB -0.432 18.498 19.000 -0.115 0.000 0.818 269 A HN 0.403 nan 8.150 nan 0.000 0.443 270 R N -0.357 120.041 120.500 -0.169 0.000 2.073 270 R HA -0.052 4.289 4.340 0.002 0.000 0.234 270 R C 2.119 178.471 176.300 0.087 0.000 1.134 270 R CA 1.350 57.405 56.100 -0.075 0.000 0.952 270 R CB -1.053 29.017 30.300 -0.382 0.000 0.850 270 R HN 0.582 nan 8.270 nan 0.000 0.433 271 L N 0.376 121.588 121.223 -0.018 0.000 2.083 271 L HA -0.154 4.187 4.340 0.002 0.000 0.209 271 L C 2.497 179.470 176.870 0.173 0.000 1.083 271 L CA 1.114 56.044 54.840 0.150 0.000 0.752 271 L CB -0.393 41.720 42.059 0.090 0.000 0.899 271 L HN 0.124 nan 8.230 nan 0.000 0.433 272 I N -0.643 119.970 120.570 0.070 0.000 2.252 272 I HA -0.323 3.848 4.170 0.002 0.000 0.245 272 I C 2.714 178.814 176.117 -0.027 0.000 1.102 272 I CA 1.262 62.562 61.300 -0.000 0.000 1.385 272 I CB -0.285 37.603 38.000 -0.186 0.000 1.064 272 I HN 0.383 nan 8.210 nan 0.000 0.414 273 Q N 0.830 120.619 119.800 -0.018 0.000 2.135 273 Q HA -0.211 4.130 4.340 0.002 0.000 0.204 273 Q C 1.491 177.350 176.000 -0.235 0.000 0.981 273 Q CA 1.868 57.595 55.803 -0.126 0.000 0.856 273 Q CB -0.003 28.677 28.738 -0.096 0.000 0.902 273 Q HN 0.468 nan 8.270 nan 0.000 0.425 274 F N -0.695 119.278 119.950 0.039 0.000 2.645 274 F HA 0.301 4.829 4.527 0.002 0.000 0.300 274 F C 1.199 177.105 175.800 0.177 0.000 1.115 274 F CA 0.319 58.385 58.000 0.110 0.000 1.355 274 F CB 0.709 39.769 39.000 0.100 0.000 1.026 274 F HN 0.189 nan 8.300 nan 0.000 0.536 275 G N 0.897 109.829 108.800 0.220 0.000 2.283 275 G HA2 -0.321 3.640 3.960 0.002 0.000 0.280 275 G HA3 -0.321 3.640 3.960 0.002 0.000 0.280 275 G C 0.944 176.004 174.900 0.267 0.000 1.029 275 G CA 0.208 45.439 45.100 0.218 0.000 0.840 275 G HN 0.245 nan 8.290 nan 0.000 0.505 276 K N -0.914 119.669 120.400 0.306 0.000 2.564 276 K HA 0.269 4.590 4.320 0.002 0.000 0.205 276 K C 0.493 177.224 176.600 0.218 0.000 1.053 276 K CA -0.555 55.905 56.287 0.289 0.000 1.072 276 K CB 0.658 33.385 32.500 0.378 0.000 0.822 276 K HN 0.392 nan 8.250 nan 0.000 0.497 277 L N 1.200 122.534 121.223 0.185 0.000 2.334 277 L HA 0.291 4.632 4.340 0.002 0.000 0.286 277 L C 1.144 178.001 176.870 -0.022 0.000 1.108 277 L CA 0.201 55.075 54.840 0.056 0.000 0.875 277 L CB 0.632 42.764 42.059 0.121 0.000 1.246 277 L HN 0.220 nan 8.230 nan 0.000 0.439 278 G N 2.976 111.706 108.800 -0.116 0.000 2.394 278 G HA2 0.380 4.341 3.960 0.002 0.000 0.214 278 G HA3 0.380 4.341 3.960 0.002 0.000 0.214 278 G C 0.555 175.027 174.900 -0.714 0.000 1.176 278 G CA 0.685 45.630 45.100 -0.258 0.000 0.786 278 G HN 0.937 nan 8.290 nan 0.000 0.533 279 G N -2.016 106.309 108.800 -0.791 0.000 2.428 279 G HA2 0.481 4.442 3.960 0.002 0.000 0.304 279 G HA3 0.481 4.442 3.960 0.002 0.000 0.304 279 G C -1.955 172.488 174.900 -0.763 0.000 1.303 279 G CA -0.993 43.676 45.100 -0.719 0.000 0.825 279 G HN 0.041 nan 8.290 nan 0.000 0.484 280 F N -0.356 119.364 119.950 -0.384 0.000 2.577 280 F HA 0.589 5.117 4.527 0.002 0.000 0.318 280 F C 0.114 175.712 175.800 -0.336 0.000 1.065 280 F CA -0.538 57.167 58.000 -0.493 0.000 0.929 280 F CB 2.637 41.079 39.000 -0.930 0.000 1.237 280 F HN 0.361 nan 8.300 nan 0.000 0.468 281 H N 2.566 121.462 119.070 -0.291 0.000 2.792 281 H HA 0.318 4.875 4.556 0.002 0.000 0.298 281 H C -1.135 174.077 175.328 -0.193 0.000 1.042 281 H CA -0.741 55.200 56.048 -0.178 0.000 1.300 281 H CB 0.875 30.528 29.762 -0.182 0.000 1.431 281 H HN 0.340 nan 8.280 nan 0.000 0.496 282 F N 3.247 123.308 119.950 0.184 0.000 2.399 282 F HA 0.149 4.677 4.527 0.002 0.000 0.342 282 F C 0.599 176.442 175.800 0.071 0.000 1.106 282 F CA -0.137 57.935 58.000 0.120 0.000 1.196 282 F CB 0.870 39.941 39.000 0.118 0.000 1.163 282 F HN 0.703 nan 8.300 nan 0.000 0.547 283 N N -0.547 118.317 118.700 0.273 0.000 3.465 283 N HA 0.315 5.056 4.740 0.002 0.000 0.244 283 N C -2.198 173.405 175.510 0.155 0.000 1.454 283 N CA -0.984 52.165 53.050 0.165 0.000 0.865 283 N CB 0.901 39.446 38.487 0.096 0.000 1.439 283 N HN 0.320 nan 8.380 nan 0.000 0.480 284 D N -1.594 118.876 120.400 0.117 0.000 2.531 284 D HA 0.819 5.460 4.640 0.002 0.000 0.244 284 D C -1.260 175.094 176.300 0.091 0.000 1.090 284 D CA -0.052 54.011 54.000 0.106 0.000 0.989 284 D CB 2.092 42.950 40.800 0.096 0.000 1.433 284 D HN 0.829 nan 8.370 nan 0.000 0.492 285 S N -0.316 115.430 115.700 0.076 0.000 2.595 285 S HA 0.382 4.853 4.470 0.002 0.000 0.270 285 S C -0.103 174.499 174.600 0.004 0.000 1.145 285 S CA -0.754 57.486 58.200 0.067 0.000 0.825 285 S CB 2.360 65.618 63.200 0.096 0.000 1.107 285 S HN 0.484 nan 8.310 nan 0.000 0.461 286 K N -0.731 119.627 120.400 -0.069 0.000 2.493 286 K HA 0.342 4.663 4.320 0.002 0.000 0.201 286 K C 0.383 176.723 176.600 -0.434 0.000 1.355 286 K CA 0.029 56.121 56.287 -0.325 0.000 0.953 286 K CB 0.061 32.208 32.500 -0.587 0.000 1.316 286 K HN 0.658 nan 8.250 nan 0.000 0.522 287 Y N -0.446 119.914 120.300 0.101 0.000 2.447 287 Y HA 0.396 4.947 4.550 0.002 0.000 0.286 287 Y C 1.506 177.500 175.900 0.157 0.000 1.153 287 Y CA 0.443 58.612 58.100 0.115 0.000 1.241 287 Y CB 0.229 38.754 38.460 0.107 0.000 1.284 287 Y HN 0.144 nan 8.280 nan 0.000 0.520 288 G N -1.023 107.972 108.800 0.324 0.000 3.253 288 G HA2 0.156 4.117 3.960 0.002 0.000 0.175 288 G HA3 0.156 4.117 3.960 0.002 0.000 0.175 288 G C -1.285 173.699 174.900 0.141 0.000 1.098 288 G CA -0.284 44.980 45.100 0.273 0.000 0.790 288 G HN -0.037 nan 8.290 nan 0.000 0.648 289 D N 0.771 121.187 120.400 0.027 0.000 2.713 289 D HA 0.221 4.862 4.640 0.002 0.000 0.229 289 D C 0.484 176.816 176.300 0.053 0.000 1.136 289 D CA -0.327 53.678 54.000 0.010 0.000 1.010 289 D CB -0.050 40.658 40.800 -0.153 0.000 1.084 289 D HN 0.146 nan 8.370 nan 0.000 0.495 290 D N 1.020 121.482 120.400 0.103 0.000 2.264 290 D HA -0.127 4.514 4.640 0.002 0.000 0.208 290 D C 0.264 176.609 176.300 0.075 0.000 0.966 290 D CA 0.436 54.504 54.000 0.114 0.000 0.864 290 D CB -0.027 40.867 40.800 0.157 0.000 0.933 290 D HN 0.411 nan 8.370 nan 0.000 0.499 291 D N -0.042 120.393 120.400 0.059 0.000 2.751 291 D HA -0.181 4.460 4.640 0.002 0.000 0.233 291 D C 0.029 176.335 176.300 0.010 0.000 1.149 291 D CA 0.386 54.401 54.000 0.027 0.000 0.682 291 D CB -1.335 39.464 40.800 -0.002 0.000 1.068 291 D HN 0.332 nan 8.370 nan 0.000 0.429 292 L N 0.054 121.308 121.223 0.052 0.000 2.468 292 L HA 0.221 4.562 4.340 0.002 0.000 0.254 292 L C 0.960 177.878 176.870 0.081 0.000 1.171 292 L CA -0.710 54.169 54.840 0.064 0.000 0.809 292 L CB 0.420 42.530 42.059 0.085 0.000 1.155 292 L HN -0.194 nan 8.230 nan 0.000 0.473 293 D N 1.347 121.812 120.400 0.108 0.000 2.531 293 D HA 0.180 4.821 4.640 0.002 0.000 0.239 293 D C 0.195 176.556 176.300 0.102 0.000 1.144 293 D CA 0.249 54.324 54.000 0.125 0.000 0.869 293 D CB 0.609 41.478 40.800 0.114 0.000 1.160 293 D HN 0.588 nan 8.370 nan 0.000 0.484 294 A N 2.165 125.050 122.820 0.109 0.000 2.565 294 A HA 0.417 4.738 4.320 0.002 0.000 0.237 294 A C 1.691 179.323 177.584 0.079 0.000 1.053 294 A CA 0.489 52.591 52.037 0.110 0.000 0.755 294 A CB -0.297 18.769 19.000 0.109 0.000 0.980 294 A HN 1.001 nan 8.150 nan 0.000 0.506 295 G N 0.934 109.789 108.800 0.092 0.000 2.189 295 G HA2 -0.087 3.874 3.960 0.002 0.000 0.267 295 G HA3 -0.087 3.874 3.960 0.002 0.000 0.267 295 G C 1.147 176.093 174.900 0.076 0.000 0.975 295 G CA 1.191 46.343 45.100 0.086 0.000 0.644 295 G HN 2.080 nan 8.290 nan 0.000 0.537 296 A N -0.573 122.289 122.820 0.070 0.000 2.119 296 A HA 0.469 4.790 4.320 0.002 0.000 0.217 296 A C 2.160 179.779 177.584 0.058 0.000 1.153 296 A CA 1.817 53.890 52.037 0.060 0.000 0.692 296 A CB -0.140 18.897 19.000 0.063 0.000 0.799 296 A HN 0.510 nan 8.150 nan 0.000 0.458 297 I N -1.619 118.988 120.570 0.062 0.000 3.366 297 I HA 0.155 4.326 4.170 0.002 0.000 0.267 297 I C 0.364 176.513 176.117 0.054 0.000 1.149 297 I CA 0.733 62.062 61.300 0.047 0.000 1.436 297 I CB -0.692 37.328 38.000 0.033 0.000 1.379 297 I HN 0.207 nan 8.210 nan 0.000 0.460 298 E N 2.450 122.692 120.200 0.071 0.000 3.037 298 E HA 0.194 4.545 4.350 0.002 0.000 0.220 298 E C -1.783 174.891 176.600 0.124 0.000 1.142 298 E CA -1.442 55.010 56.400 0.087 0.000 0.888 298 E CB 1.748 31.488 29.700 0.066 0.000 1.329 298 E HN 0.136 nan 8.360 nan 0.000 0.409 299 P HA -0.202 nan 4.420 nan 0.000 0.220 299 P C 1.183 178.653 177.300 0.283 0.000 1.148 299 P CA 0.904 64.141 63.100 0.229 0.000 0.803 299 P CB 0.243 32.097 31.700 0.255 0.000 0.782 300 Y N 1.953 122.237 120.300 -0.027 0.000 2.242 300 Y HA -0.102 4.449 4.550 0.002 0.000 0.291 300 Y C 2.864 178.723 175.900 -0.069 0.000 1.137 300 Y CA 1.171 59.060 58.100 -0.352 0.000 1.181 300 Y CB -0.848 37.321 38.460 -0.486 0.000 0.989 300 Y HN -0.210 nan 8.280 nan 0.000 0.527 301 R N -0.280 120.214 120.500 -0.010 0.000 2.081 301 R HA -0.185 4.156 4.340 0.002 0.000 0.235 301 R C 2.170 178.456 176.300 -0.023 0.000 1.131 301 R CA 1.681 57.739 56.100 -0.070 0.000 0.960 301 R CB -0.650 29.648 30.300 -0.004 0.000 0.856 301 R HN 0.416 nan 8.270 nan 0.000 0.436 302 L N 0.495 121.768 121.223 0.083 0.000 2.046 302 L HA -0.119 4.222 4.340 0.002 0.000 0.208 302 L C 2.001 178.990 176.870 0.197 0.000 1.077 302 L CA 1.685 56.614 54.840 0.149 0.000 0.747 302 L CB -0.756 41.409 42.059 0.176 0.000 0.896 302 L HN 0.272 nan 8.230 nan 0.000 0.432 303 F N -0.381 119.587 119.950 0.030 0.000 2.134 303 F HA -0.188 4.340 4.527 0.002 0.000 0.299 303 F C 1.988 177.748 175.800 -0.067 0.000 1.097 303 F CA 1.700 59.719 58.000 0.031 0.000 1.264 303 F CB -0.342 38.689 39.000 0.052 0.000 1.001 303 F HN 0.047 nan 8.300 nan 0.000 0.479 304 L N -0.545 120.472 121.223 -0.343 0.000 2.201 304 L HA -0.176 4.165 4.340 0.002 0.000 0.212 304 L C 2.333 179.007 176.870 -0.326 0.000 1.105 304 L CA 0.639 55.200 54.840 -0.465 0.000 0.775 304 L CB -0.718 41.090 42.059 -0.418 0.000 0.913 304 L HN 0.077 nan 8.230 nan 0.000 0.440 305 V N -0.768 119.013 119.914 -0.222 0.000 2.358 305 V HA -0.252 3.869 4.120 0.002 0.000 0.246 305 V C 2.178 178.087 176.094 -0.309 0.000 1.047 305 V CA 1.735 63.899 62.300 -0.227 0.000 1.035 305 V CB -0.492 31.192 31.823 -0.232 0.000 0.658 305 V HN 0.226 nan 8.190 nan 0.000 0.452 306 F N 0.880 120.674 119.950 -0.260 0.000 2.293 306 F HA -0.119 4.409 4.527 0.002 0.000 0.300 306 F C 2.263 177.900 175.800 -0.271 0.000 1.086 306 F CA 1.690 59.552 58.000 -0.230 0.000 1.375 306 F CB -0.551 38.305 39.000 -0.241 0.000 1.045 306 F HN 0.245 nan 8.300 nan 0.000 0.516 307 N N 0.252 118.759 118.700 -0.321 0.000 2.166 307 N HA -0.177 4.564 4.740 0.002 0.000 0.186 307 N C 1.726 177.132 175.510 -0.173 0.000 1.019 307 N CA 1.370 54.208 53.050 -0.353 0.000 0.856 307 N CB -0.079 38.082 38.487 -0.542 0.000 0.993 307 N HN 0.053 nan 8.380 nan 0.000 0.426 308 E N 0.222 120.329 120.200 -0.154 0.000 2.107 308 E HA -0.061 4.290 4.350 0.002 0.000 0.191 308 E C 2.074 178.663 176.600 -0.018 0.000 0.982 308 E CA 0.503 56.849 56.400 -0.090 0.000 0.809 308 E CB -0.252 29.399 29.700 -0.081 0.000 0.756 308 E HN 0.478 nan 8.360 nan 0.000 0.459 309 L N 0.193 121.440 121.223 0.040 0.000 2.056 309 L HA -0.129 4.212 4.340 0.002 0.000 0.207 309 L C 2.478 179.488 176.870 0.235 0.000 1.078 309 L CA 0.714 55.691 54.840 0.229 0.000 0.749 309 L CB -0.439 41.749 42.059 0.214 0.000 0.901 309 L HN -0.023 nan 8.230 nan 0.000 0.433 310 V N -0.153 119.851 119.914 0.151 0.000 2.427 310 V HA -0.273 3.848 4.120 0.002 0.000 0.248 310 V C 2.121 178.241 176.094 0.044 0.000 1.051 310 V CA 1.967 64.338 62.300 0.119 0.000 1.048 310 V CB -0.443 31.406 31.823 0.043 0.000 0.666 310 V HN 0.460 nan 8.190 nan 0.000 0.456 311 D N 0.381 120.775 120.400 -0.009 0.000 2.178 311 D HA -0.129 4.512 4.640 0.002 0.000 0.201 311 D C 2.101 178.364 176.300 -0.062 0.000 0.980 311 D CA 1.341 55.317 54.000 -0.040 0.000 0.842 311 D CB -0.054 40.708 40.800 -0.063 0.000 0.948 311 D HN 0.372 nan 8.370 nan 0.000 0.472 312 A N 0.466 123.229 122.820 -0.095 0.000 1.877 312 A HA -0.217 4.104 4.320 0.002 0.000 0.216 312 A C 2.173 179.685 177.584 -0.120 0.000 1.186 312 A CA 1.883 53.784 52.037 -0.227 0.000 0.620 312 A CB -0.848 17.812 19.000 -0.567 0.000 0.822 312 A HN 0.449 nan 8.150 nan 0.000 0.443 313 E N -0.074 120.138 120.200 0.019 0.000 2.110 313 E HA -0.093 4.258 4.350 0.002 0.000 0.193 313 E C 2.062 178.678 176.600 0.027 0.000 0.988 313 E CA 1.106 57.550 56.400 0.073 0.000 0.804 313 E CB -0.305 29.483 29.700 0.147 0.000 0.745 313 E HN 0.504 nan 8.360 nan 0.000 0.458 314 A N 1.229 124.055 122.820 0.010 0.000 1.902 314 A HA -0.158 4.163 4.320 0.002 0.000 0.217 314 A C 2.182 179.755 177.584 -0.018 0.000 1.181 314 A CA 1.602 53.637 52.037 -0.003 0.000 0.623 314 A CB -0.476 18.517 19.000 -0.011 0.000 0.818 314 A HN 0.192 nan 8.150 nan 0.000 0.443 315 R N -1.268 119.208 120.500 -0.040 0.000 2.316 315 R HA 0.158 4.499 4.340 0.002 0.000 0.202 315 R C 1.149 177.422 176.300 -0.044 0.000 1.029 315 R CA 0.589 56.658 56.100 -0.051 0.000 1.018 315 R CB -0.259 29.994 30.300 -0.078 0.000 0.888 315 R HN 0.750 nan 8.270 nan 0.000 0.471 316 G N 0.776 109.558 108.800 -0.030 0.000 2.225 316 G HA2 -0.241 3.719 3.960 0.002 0.000 0.264 316 G HA3 -0.241 3.719 3.960 0.002 0.000 0.264 316 G C 0.046 174.932 174.900 -0.024 0.000 1.060 316 G CA -0.006 45.086 45.100 -0.013 0.000 0.833 316 G HN 0.139 nan 8.290 nan 0.000 0.498 317 V N 0.280 120.156 119.914 -0.064 0.000 2.599 317 V HA 0.129 4.250 4.120 0.002 0.000 0.300 317 V C 1.202 177.303 176.094 0.012 0.000 1.034 317 V CA 0.458 62.709 62.300 -0.082 0.000 1.115 317 V CB 0.738 32.411 31.823 -0.250 0.000 0.934 317 V HN 0.455 nan 8.190 nan 0.000 0.485 318 K N 3.410 123.831 120.400 0.035 0.000 2.270 318 K HA 0.449 4.770 4.320 0.002 0.000 0.276 318 K C 1.112 177.799 176.600 0.145 0.000 1.023 318 K CA 0.382 56.719 56.287 0.082 0.000 0.955 318 K CB 0.714 33.254 32.500 0.066 0.000 0.975 318 K HN 1.064 nan 8.250 nan 0.000 0.471 319 G N 2.640 111.551 108.800 0.184 0.000 2.390 319 G HA2 -0.284 3.677 3.960 0.002 0.000 0.299 319 G HA3 -0.284 3.677 3.960 0.002 0.000 0.299 319 G C -0.518 174.567 174.900 0.309 0.000 1.002 319 G CA -0.007 45.272 45.100 0.297 0.000 0.979 319 G HN 0.519 nan 8.290 nan 0.000 0.513 320 F N 1.693 121.576 119.950 -0.112 0.000 2.335 320 F HA 0.604 5.132 4.527 0.002 0.000 0.365 320 F C 0.277 175.851 175.800 -0.376 0.000 1.122 320 F CA -1.816 56.107 58.000 -0.129 0.000 1.151 320 F CB 0.511 39.460 39.000 -0.084 0.000 1.282 320 F HN 0.231 nan 8.300 nan 0.000 0.513 321 H N 4.962 123.858 119.070 -0.291 0.000 2.429 321 H HA 0.336 4.893 4.556 0.002 0.000 0.231 321 H C -2.427 172.664 175.328 -0.395 0.000 1.416 321 H CA -1.850 54.011 56.048 -0.312 0.000 1.443 321 H CB 0.009 29.704 29.762 -0.112 0.000 1.591 321 H HN 0.402 nan 8.280 nan 0.000 0.507 322 P HA 0.187 nan 4.420 nan 0.000 0.269 322 P C -0.287 176.686 177.300 -0.545 0.000 1.209 322 P CA -0.369 62.415 63.100 -0.527 0.000 0.776 322 P CB 0.892 32.271 31.700 -0.534 0.000 0.876 323 A N 2.543 125.107 122.820 -0.427 0.000 2.269 323 A HA 0.290 4.611 4.320 0.002 0.000 0.302 323 A C -0.547 176.883 177.584 -0.256 0.000 1.266 323 A CA -0.328 51.536 52.037 -0.288 0.000 0.894 323 A CB -0.563 18.354 19.000 -0.138 0.000 1.147 323 A HN 0.636 nan 8.150 nan 0.000 0.537 324 H N 1.762 120.881 119.070 0.081 0.000 2.517 324 H HA 0.602 5.159 4.556 0.002 0.000 0.317 324 H C -0.225 175.236 175.328 0.221 0.000 1.080 324 H CA 0.016 56.210 56.048 0.243 0.000 1.301 324 H CB 1.193 31.148 29.762 0.321 0.000 1.425 324 H HN 0.691 nan 8.280 nan 0.000 0.471 325 M N 2.964 122.800 119.600 0.395 0.000 2.484 325 M HA 0.390 4.871 4.480 0.002 0.000 0.289 325 M C -1.042 175.412 176.300 0.257 0.000 1.206 325 M CA -0.493 54.965 55.300 0.264 0.000 0.892 325 M CB 2.757 35.485 32.600 0.214 0.000 1.712 325 M HN 0.380 nan 8.290 nan 0.000 0.462 326 I N 1.428 122.073 120.570 0.125 0.000 2.353 326 I HA 0.290 4.461 4.170 0.002 0.000 0.293 326 I C -0.667 175.374 176.117 -0.126 0.000 0.992 326 I CA -0.107 61.247 61.300 0.090 0.000 1.268 326 I CB 1.083 39.125 38.000 0.070 0.000 1.387 326 I HN 0.595 nan 8.210 nan 0.000 0.478 327 D N 6.797 127.129 120.400 -0.114 0.000 2.375 327 D HA 0.353 4.994 4.640 0.002 0.000 0.259 327 D C -0.902 175.384 176.300 -0.024 0.000 1.235 327 D CA -0.226 53.688 54.000 -0.142 0.000 0.924 327 D CB 0.766 41.376 40.800 -0.317 0.000 1.143 327 D HN 0.476 nan 8.370 nan 0.000 0.529 328 Q N 0.542 120.305 119.800 -0.062 0.000 2.528 328 Q HA 0.625 4.966 4.340 0.002 0.000 0.289 328 Q C -1.208 174.616 176.000 -0.293 0.000 1.091 328 Q CA -1.146 54.570 55.803 -0.144 0.000 0.797 328 Q CB 2.356 31.004 28.738 -0.149 0.000 1.466 328 Q HN 0.234 nan 8.270 nan 0.000 0.436 329 S N -0.131 115.343 115.700 -0.377 0.000 2.561 329 S HA 0.460 4.931 4.470 0.002 0.000 0.303 329 S C -1.778 172.535 174.600 -0.478 0.000 1.110 329 S CA -0.565 57.446 58.200 -0.315 0.000 1.034 329 S CB 0.379 63.536 63.200 -0.072 0.000 1.010 329 S HN 0.588 nan 8.310 nan 0.000 0.482 330 H N 4.012 123.118 119.070 0.061 0.000 2.690 330 H HA 0.419 4.976 4.556 0.002 0.000 0.280 330 H C 0.452 175.826 175.328 0.077 0.000 1.138 330 H CA -0.788 55.294 56.048 0.057 0.000 1.241 330 H CB 0.675 30.457 29.762 0.034 0.000 1.394 330 H HN 0.495 nan 8.280 nan 0.000 0.489 331 N N 1.824 120.609 118.700 0.141 0.000 2.405 331 N HA -0.046 4.695 4.740 0.002 0.000 0.175 331 N C 0.962 176.573 175.510 0.169 0.000 1.051 331 N CA 0.655 53.800 53.050 0.159 0.000 0.899 331 N CB 0.926 39.506 38.487 0.155 0.000 1.000 331 N HN 0.487 nan 8.380 nan 0.000 0.451 332 V N -2.537 117.459 119.914 0.137 0.000 3.111 332 V HA 0.443 4.564 4.120 0.002 0.000 0.343 332 V C 0.029 176.174 176.094 0.084 0.000 1.417 332 V CA -0.258 62.099 62.300 0.096 0.000 1.142 332 V CB -0.182 31.679 31.823 0.064 0.000 1.114 332 V HN 0.147 nan 8.190 nan 0.000 0.520 333 T N -3.772 110.845 114.554 0.105 0.000 2.812 333 T HA 0.479 4.830 4.350 0.002 0.000 0.294 333 T C -1.231 173.514 174.700 0.074 0.000 1.159 333 T CA -0.314 61.834 62.100 0.079 0.000 1.008 333 T CB 2.096 71.005 68.868 0.069 0.000 1.289 333 T HN 0.151 nan 8.240 nan 0.000 0.514 334 D N 1.328 121.757 120.400 0.048 0.000 2.358 334 D HA 0.255 4.896 4.640 0.002 0.000 0.258 334 D C -1.516 174.745 176.300 -0.064 0.000 1.223 334 D CA -1.968 52.057 54.000 0.043 0.000 0.886 334 D CB 1.360 42.218 40.800 0.097 0.000 1.120 334 D HN 0.113 nan 8.370 nan 0.000 0.482 335 P HA -0.162 nan 4.420 nan 0.000 0.216 335 P C 1.662 178.732 177.300 -0.384 0.000 1.154 335 P CA 1.074 64.025 63.100 -0.249 0.000 0.865 335 P CB 0.255 31.936 31.700 -0.032 0.000 0.789 336 I N -0.606 119.810 120.570 -0.256 0.000 2.226 336 I HA -0.233 3.938 4.170 0.002 0.000 0.245 336 I C 2.248 178.086 176.117 -0.466 0.000 1.100 336 I CA 1.568 62.650 61.300 -0.364 0.000 1.374 336 I CB -0.652 37.096 38.000 -0.419 0.000 1.057 336 I HN 0.039 nan 8.210 nan 0.000 0.413 337 E N 0.371 120.306 120.200 -0.441 0.000 2.072 337 E HA -0.159 4.192 4.350 0.002 0.000 0.191 337 E C 2.349 178.811 176.600 -0.230 0.000 0.985 337 E CA 1.337 57.538 56.400 -0.332 0.000 0.801 337 E CB -0.074 29.525 29.700 -0.167 0.000 0.750 337 E HN 0.325 nan 8.360 nan 0.000 0.452 338 S N 0.945 116.493 115.700 -0.253 0.000 2.368 338 S HA -0.080 4.390 4.470 0.002 0.000 0.224 338 S C 2.017 176.488 174.600 -0.214 0.000 1.029 338 S CA 0.707 58.783 58.200 -0.206 0.000 0.988 338 S CB -0.114 62.950 63.200 -0.228 0.000 0.838 338 S HN 0.168 nan 8.310 nan 0.000 0.462 339 L N 0.855 121.870 121.223 -0.347 0.000 2.083 339 L HA -0.091 4.250 4.340 0.002 0.000 0.209 339 L C 2.158 178.946 176.870 -0.137 0.000 1.083 339 L CA 1.008 55.727 54.840 -0.203 0.000 0.752 339 L CB -0.499 41.424 42.059 -0.226 0.000 0.899 339 L HN 0.314 nan 8.230 nan 0.000 0.433 340 I N 0.025 120.489 120.570 -0.177 0.000 2.127 340 I HA -0.325 3.846 4.170 0.002 0.000 0.241 340 I C 2.101 178.166 176.117 -0.087 0.000 1.075 340 I CA 1.404 62.622 61.300 -0.137 0.000 1.334 340 I CB -0.349 37.545 38.000 -0.176 0.000 1.040 340 I HN 0.336 nan 8.210 nan 0.000 0.405 341 N N 0.307 118.957 118.700 -0.083 0.000 2.309 341 N HA -0.100 4.641 4.740 0.002 0.000 0.182 341 N C 1.937 177.427 175.510 -0.032 0.000 1.018 341 N CA 0.985 54.006 53.050 -0.049 0.000 0.876 341 N CB -0.158 38.307 38.487 -0.038 0.000 0.972 341 N HN 0.197 nan 8.380 nan 0.000 0.434 342 S N 0.348 116.034 115.700 -0.023 0.000 2.371 342 S HA 0.033 4.504 4.470 0.002 0.000 0.224 342 S C 2.050 176.640 174.600 -0.017 0.000 1.029 342 S CA 0.880 59.084 58.200 0.005 0.000 0.978 342 S CB -0.216 63.014 63.200 0.050 0.000 0.833 342 S HN 0.473 nan 8.310 nan 0.000 0.466 343 A N 2.279 125.087 122.820 -0.021 0.000 1.933 343 A HA -0.161 4.160 4.320 0.002 0.000 0.218 343 A C 1.841 179.403 177.584 -0.037 0.000 1.175 343 A CA 1.637 53.664 52.037 -0.016 0.000 0.628 343 A CB -0.839 18.157 19.000 -0.007 0.000 0.814 343 A HN 0.619 nan 8.150 nan 0.000 0.444 344 N N -0.608 118.066 118.700 -0.043 0.000 2.084 344 N HA -0.150 4.591 4.740 0.002 0.000 0.190 344 N C 1.632 177.090 175.510 -0.086 0.000 1.030 344 N CA 1.120 54.138 53.050 -0.054 0.000 0.849 344 N CB -0.144 38.316 38.487 -0.044 0.000 1.012 344 N HN 0.358 nan 8.380 nan 0.000 0.423 345 E N 1.117 121.271 120.200 -0.076 0.000 2.118 345 E HA -0.133 4.218 4.350 0.002 0.000 0.195 345 E C 2.026 178.524 176.600 -0.169 0.000 0.992 345 E CA 0.734 57.082 56.400 -0.086 0.000 0.804 345 E CB -0.165 29.514 29.700 -0.036 0.000 0.741 345 E HN 0.483 nan 8.360 nan 0.000 0.458 346 I N 0.312 120.753 120.570 -0.215 0.000 2.252 346 I HA -0.231 3.940 4.170 0.002 0.000 0.245 346 I C 2.572 178.315 176.117 -0.623 0.000 1.102 346 I CA 0.916 61.971 61.300 -0.410 0.000 1.385 346 I CB -0.199 37.582 38.000 -0.365 0.000 1.064 346 I HN -0.026 nan 8.210 nan 0.000 0.414 347 R N 0.239 120.515 120.500 -0.375 0.000 2.115 347 R HA -0.133 4.208 4.340 0.002 0.000 0.230 347 R C 2.432 178.531 176.300 -0.335 0.000 1.111 347 R CA 0.934 56.815 56.100 -0.365 0.000 0.976 347 R CB -0.253 29.975 30.300 -0.120 0.000 0.870 347 R HN 0.317 nan 8.270 nan 0.000 0.445 348 R N 0.521 120.863 120.500 -0.263 0.000 2.070 348 R HA -0.118 4.223 4.340 0.002 0.000 0.233 348 R C 2.118 178.285 176.300 -0.223 0.000 1.137 348 R CA 1.640 57.622 56.100 -0.197 0.000 0.945 348 R CB -0.227 29.994 30.300 -0.132 0.000 0.845 348 R HN 0.188 nan 8.270 nan 0.000 0.430 349 A N -0.018 122.630 122.820 -0.286 0.000 1.933 349 A HA -0.216 4.105 4.320 0.002 0.000 0.218 349 A C 2.004 179.316 177.584 -0.455 0.000 1.175 349 A CA 1.325 53.247 52.037 -0.192 0.000 0.628 349 A CB -0.844 18.071 19.000 -0.140 0.000 0.814 349 A HN 0.626 nan 8.150 nan 0.000 0.444 350 Y N 0.768 120.335 120.300 -1.223 0.000 2.145 350 Y HA -0.093 4.458 4.550 0.001 0.000 0.286 350 Y C 2.631 178.223 175.900 -0.514 0.000 1.145 350 Y CA 1.232 58.599 58.100 -1.221 0.000 1.148 350 Y CB -0.753 36.681 38.460 -1.710 0.000 0.981 350 Y HN 0.297 nan 8.280 nan 0.000 0.507 351 A N 0.346 122.858 122.820 -0.514 0.000 1.883 351 A HA -0.279 4.042 4.320 0.002 0.000 0.217 351 A C 2.120 179.552 177.584 -0.254 0.000 1.186 351 A CA 2.118 53.918 52.037 -0.396 0.000 0.624 351 A CB -0.855 18.012 19.000 -0.222 0.000 0.822 351 A HN 0.693 nan 8.150 nan 0.000 0.444 352 Q N -0.710 119.021 119.800 -0.115 0.000 2.124 352 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 352 Q C 2.377 178.522 176.000 0.241 0.000 0.977 352 Q CA 1.341 57.183 55.803 0.065 0.000 0.850 352 Q CB -0.412 28.403 28.738 0.129 0.000 0.901 352 Q HN 0.689 nan 8.270 nan 0.000 0.429 353 A N 0.546 123.459 122.820 0.154 0.000 1.972 353 A HA -0.162 4.159 4.320 0.002 0.000 0.219 353 A C 1.925 179.460 177.584 -0.082 0.000 1.169 353 A CA 1.049 53.082 52.037 -0.007 0.000 0.635 353 A CB -0.364 18.536 19.000 -0.167 0.000 0.810 353 A HN 0.237 nan 8.150 nan 0.000 0.446 354 L N -0.497 120.595 121.223 -0.219 0.000 2.201 354 L HA -0.032 4.309 4.340 0.002 0.000 0.212 354 L C 2.203 179.010 176.870 -0.106 0.000 1.105 354 L CA 1.227 55.931 54.840 -0.226 0.000 0.775 354 L CB -0.598 41.234 42.059 -0.377 0.000 0.913 354 L HN 0.381 nan 8.230 nan 0.000 0.440 355 L N -1.581 119.606 121.223 -0.059 0.000 2.395 355 L HA -0.004 4.337 4.340 0.002 0.000 0.218 355 L C 0.630 177.513 176.870 0.022 0.000 1.130 355 L CA -0.339 54.486 54.840 -0.025 0.000 0.826 355 L CB -0.226 41.817 42.059 -0.028 0.000 0.941 355 L HN -0.123 nan 8.230 nan 0.000 0.451 356 V N 1.329 121.282 119.914 0.065 0.000 2.557 356 V HA -0.141 3.980 4.120 0.002 0.000 0.301 356 V C 0.527 176.649 176.094 0.046 0.000 1.026 356 V CA 0.207 62.560 62.300 0.090 0.000 1.137 356 V CB 0.426 32.314 31.823 0.109 0.000 0.917 356 V HN 0.159 nan 8.190 nan 0.000 0.484 357 D N 5.605 126.037 120.400 0.053 0.000 2.416 357 D HA 0.071 4.712 4.640 0.002 0.000 0.240 357 D C 1.394 177.712 176.300 0.030 0.000 1.250 357 D CA -0.223 53.796 54.000 0.033 0.000 0.967 357 D CB 0.442 41.266 40.800 0.041 0.000 1.059 357 D HN 0.381 nan 8.370 nan 0.000 0.512 358 R N 2.729 123.236 120.500 0.012 0.000 2.096 358 R HA -0.122 4.219 4.340 0.002 0.000 0.235 358 R C 1.808 178.099 176.300 -0.016 0.000 1.127 358 R CA 1.086 57.188 56.100 0.003 0.000 0.968 358 R CB -0.678 29.619 30.300 -0.006 0.000 0.861 358 R HN 0.451 nan 8.270 nan 0.000 0.440 359 A N 1.585 124.389 122.820 -0.027 0.000 1.858 359 A HA -0.094 4.227 4.320 0.002 0.000 0.216 359 A C 2.468 179.994 177.584 -0.097 0.000 1.190 359 A CA 1.965 53.970 52.037 -0.053 0.000 0.617 359 A CB -0.698 18.273 19.000 -0.048 0.000 0.827 359 A HN 0.349 nan 8.150 nan 0.000 0.443 360 A N -0.685 122.076 122.820 -0.098 0.000 1.877 360 A HA -0.033 4.288 4.320 0.002 0.000 0.216 360 A C 2.151 179.606 177.584 -0.215 0.000 1.186 360 A CA 1.772 53.678 52.037 -0.218 0.000 0.620 360 A CB -0.701 18.259 19.000 -0.066 0.000 0.822 360 A HN 0.704 nan 8.150 nan 0.000 0.443 361 L N 0.062 121.294 121.223 0.014 0.000 2.012 361 L HA -0.153 4.188 4.340 0.002 0.000 0.210 361 L C 2.618 179.509 176.870 0.035 0.000 1.073 361 L CA 2.657 57.563 54.840 0.111 0.000 0.748 361 L CB -0.876 41.238 42.059 0.092 0.000 0.891 361 L HN 0.377 nan 8.230 nan 0.000 0.431 362 S N -0.697 114.988 115.700 -0.024 0.000 2.374 362 S HA -0.168 4.303 4.470 0.002 0.000 0.227 362 S C 2.048 176.612 174.600 -0.059 0.000 1.037 362 S CA 1.449 59.629 58.200 -0.034 0.000 1.024 362 S CB -0.912 62.261 63.200 -0.045 0.000 0.861 362 S HN 0.680 nan 8.310 nan 0.000 0.456 363 G N -0.553 108.157 108.800 -0.149 0.000 2.404 363 G HA2 -0.142 3.819 3.960 0.002 0.000 0.215 363 G HA3 -0.142 3.819 3.960 0.002 0.000 0.215 363 G C 1.155 175.981 174.900 -0.122 0.000 1.174 363 G CA 0.906 45.889 45.100 -0.194 0.000 0.780 363 G HN 0.591 nan 8.290 nan 0.000 0.537 364 Y N 1.050 121.350 120.300 0.001 0.000 2.274 364 Y HA -0.065 4.486 4.550 0.002 0.000 0.290 364 Y C 3.089 178.990 175.900 0.002 0.000 1.145 364 Y CA 1.117 59.219 58.100 0.003 0.000 1.203 364 Y CB -0.514 37.951 38.460 0.007 0.000 0.984 364 Y HN 0.299 nan 8.280 nan 0.000 0.533 365 Q N -0.366 119.518 119.800 0.139 0.000 2.123 365 Q HA -0.152 4.189 4.340 0.002 0.000 0.199 365 Q C 2.003 178.033 176.000 0.049 0.000 0.966 365 Q CA 1.144 56.993 55.803 0.078 0.000 0.845 365 Q CB -0.045 28.722 28.738 0.047 0.000 0.907 365 Q HN 0.388 nan 8.270 nan 0.000 0.439 366 E N 0.926 121.145 120.200 0.031 0.000 2.106 366 E HA -0.129 4.222 4.350 0.002 0.000 0.192 366 E C 1.013 177.629 176.600 0.026 0.000 0.984 366 E CA 0.928 57.338 56.400 0.016 0.000 0.806 366 E CB -0.009 29.689 29.700 -0.004 0.000 0.750 366 E HN 0.346 nan 8.360 nan 0.000 0.458 367 D N 0.301 120.728 120.400 0.045 0.000 2.328 367 D HA -0.000 4.641 4.640 0.002 0.000 0.226 367 D C -0.303 176.033 176.300 0.061 0.000 1.066 367 D CA -0.019 54.013 54.000 0.053 0.000 0.861 367 D CB -0.409 40.434 40.800 0.073 0.000 0.912 367 D HN 0.151 nan 8.370 nan 0.000 0.521 368 N N 1.366 120.101 118.700 0.059 0.000 2.727 368 N HA -0.189 4.552 4.740 0.002 0.000 0.249 368 N C -0.684 174.856 175.510 0.049 0.000 1.048 368 N CA 0.413 53.492 53.050 0.047 0.000 0.714 368 N CB -0.637 37.867 38.487 0.029 0.000 0.959 368 N HN 0.098 nan 8.380 nan 0.000 0.544 369 D N -0.029 120.419 120.400 0.079 0.000 2.522 369 D HA 0.441 5.082 4.640 0.002 0.000 0.218 369 D C 1.082 177.375 176.300 -0.012 0.000 1.149 369 D CA 0.250 54.274 54.000 0.040 0.000 0.981 369 D CB 0.181 41.041 40.800 0.099 0.000 1.041 369 D HN 0.376 nan 8.370 nan 0.000 0.518 370 A N 3.640 126.453 122.820 -0.011 0.000 1.908 370 A HA -0.181 4.140 4.320 0.002 0.000 0.218 370 A C 2.102 179.654 177.584 -0.053 0.000 1.181 370 A CA 0.987 53.013 52.037 -0.017 0.000 0.627 370 A CB -0.490 18.506 19.000 -0.007 0.000 0.818 370 A HN 0.616 nan 8.150 nan 0.000 0.445 371 L N -1.401 119.775 121.223 -0.078 0.000 2.017 371 L HA -0.160 4.181 4.340 0.002 0.000 0.208 371 L C 2.462 179.227 176.870 -0.176 0.000 1.073 371 L CA 1.617 56.397 54.840 -0.099 0.000 0.745 371 L CB -0.203 41.804 42.059 -0.088 0.000 0.894 371 L HN 0.276 nan 8.230 nan 0.000 0.432 372 M N -0.617 118.788 119.600 -0.324 0.000 2.319 372 M HA -0.069 4.412 4.480 0.002 0.000 0.265 372 M C 2.377 178.354 176.300 -0.538 0.000 1.068 372 M CA 1.428 56.356 55.300 -0.620 0.000 1.118 372 M CB -1.398 30.425 32.600 -1.296 0.000 1.395 372 M HN 0.452 nan 8.290 nan 0.000 0.435 373 A N -0.660 121.993 122.820 -0.277 0.000 1.873 373 A HA -0.146 4.175 4.320 0.002 0.000 0.215 373 A C 2.385 179.981 177.584 0.019 0.000 1.186 373 A CA 2.314 54.346 52.037 -0.009 0.000 0.616 373 A CB -1.124 17.912 19.000 0.059 0.000 0.823 373 A HN 0.416 nan 8.150 nan 0.000 0.442 374 T N -1.025 113.527 114.554 -0.004 0.000 2.867 374 T HA -0.109 4.242 4.350 0.002 0.000 0.268 374 T C 1.891 176.616 174.700 0.041 0.000 1.057 374 T CA 1.759 63.887 62.100 0.046 0.000 1.136 374 T CB -0.213 68.677 68.868 0.037 0.000 0.874 374 T HN 0.581 nan 8.240 nan 0.000 0.466 375 E N 0.393 120.577 120.200 -0.027 0.000 2.204 375 E HA -0.056 4.295 4.350 0.002 0.000 0.194 375 E C 2.084 178.691 176.600 0.011 0.000 0.989 375 E CA 1.371 57.753 56.400 -0.030 0.000 0.824 375 E CB -0.544 29.105 29.700 -0.084 0.000 0.756 375 E HN 0.391 nan 8.360 nan 0.000 0.477 376 T N 0.476 115.051 114.554 0.036 0.000 2.857 376 T HA -0.066 4.285 4.350 0.002 0.000 0.266 376 T C 1.437 176.220 174.700 0.139 0.000 1.048 376 T CA 0.919 63.082 62.100 0.106 0.000 1.139 376 T CB -0.152 68.829 68.868 0.188 0.000 0.874 376 T HN 0.073 nan 8.240 nan 0.000 0.455 377 L N 1.006 122.334 121.223 0.175 0.000 2.056 377 L HA 0.052 4.393 4.340 0.002 0.000 0.207 377 L C 2.395 179.408 176.870 0.239 0.000 1.078 377 L CA 1.583 56.605 54.840 0.304 0.000 0.749 377 L CB -0.512 41.765 42.059 0.364 0.000 0.901 377 L HN -0.013 nan 8.230 nan 0.000 0.433 378 K N -0.268 120.219 120.400 0.145 0.000 2.097 378 K HA -0.119 4.202 4.320 0.002 0.000 0.206 378 K C 2.184 178.785 176.600 0.001 0.000 1.049 378 K CA 1.139 57.457 56.287 0.052 0.000 0.933 378 K CB -0.317 32.179 32.500 -0.007 0.000 0.717 378 K HN 0.308 nan 8.250 nan 0.000 0.442 379 R N 0.157 120.665 120.500 0.012 0.000 2.159 379 R HA -0.087 4.254 4.340 0.002 0.000 0.237 379 R C 2.228 178.509 176.300 -0.033 0.000 1.131 379 R CA 1.243 57.334 56.100 -0.015 0.000 0.982 379 R CB -0.215 30.089 30.300 0.006 0.000 0.868 379 R HN 0.177 nan 8.270 nan 0.000 0.453 380 A N 0.027 122.850 122.820 0.005 0.000 1.861 380 A HA -0.152 4.169 4.320 0.002 0.000 0.212 380 A C 1.905 179.402 177.584 -0.145 0.000 1.199 380 A CA 0.717 52.754 52.037 -0.000 0.000 0.613 380 A CB -0.677 18.425 19.000 0.169 0.000 0.846 380 A HN 0.393 nan 8.150 nan 0.000 0.446 381 Y N 0.998 120.999 120.300 -0.498 0.000 2.207 381 Y HA -0.169 4.382 4.550 0.002 0.000 0.287 381 Y C 2.311 177.987 175.900 -0.374 0.000 1.156 381 Y CA 1.914 59.572 58.100 -0.738 0.000 1.182 381 Y CB -0.219 37.648 38.460 -0.987 0.000 0.979 381 Y HN 0.235 nan 8.280 nan 0.000 0.521 382 R N -0.316 119.957 120.500 -0.378 0.000 2.235 382 R HA -0.006 4.335 4.340 0.002 0.000 0.213 382 R C 0.399 176.511 176.300 -0.313 0.000 1.059 382 R CA 0.880 56.753 56.100 -0.378 0.000 0.997 382 R CB -0.507 29.671 30.300 -0.203 0.000 0.884 382 R HN 0.160 nan 8.270 nan 0.000 0.462 383 T N 1.641 116.039 114.554 -0.260 0.000 2.853 383 T HA -0.036 4.315 4.350 0.002 0.000 0.298 383 T C -0.130 174.439 174.700 -0.218 0.000 0.978 383 T CA -0.079 61.902 62.100 -0.199 0.000 1.152 383 T CB 0.905 69.682 68.868 -0.152 0.000 0.914 383 T HN 0.001 nan 8.240 nan 0.000 0.539 384 D N 3.362 123.654 120.400 -0.180 0.000 2.374 384 D HA 0.090 4.731 4.640 0.002 0.000 0.240 384 D C 1.124 177.343 176.300 -0.135 0.000 1.229 384 D CA -0.729 53.174 54.000 -0.162 0.000 0.895 384 D CB 0.368 41.089 40.800 -0.131 0.000 1.046 384 D HN 0.342 nan 8.370 nan 0.000 0.498 385 V N 1.663 121.495 119.914 -0.137 0.000 3.646 385 V HA 0.107 4.227 4.120 0.002 0.000 0.277 385 V C 1.706 177.755 176.094 -0.075 0.000 1.274 385 V CA 0.125 62.358 62.300 -0.112 0.000 1.164 385 V CB -0.069 31.681 31.823 -0.122 0.000 0.926 385 V HN 0.286 nan 8.190 nan 0.000 0.442 386 E N 2.605 122.763 120.200 -0.070 0.000 2.097 386 E HA -0.127 4.224 4.350 0.002 0.000 0.196 386 E C -0.140 176.461 176.600 0.000 0.000 1.000 386 E CA 2.395 58.771 56.400 -0.040 0.000 0.804 386 E CB -1.478 28.197 29.700 -0.043 0.000 0.740 386 E HN 0.513 nan 8.360 nan 0.000 0.454 387 P HA -0.112 nan 4.420 nan 0.000 0.216 387 P C 1.256 178.684 177.300 0.214 0.000 1.150 387 P CA 1.295 64.460 63.100 0.109 0.000 0.837 387 P CB -0.035 31.718 31.700 0.088 0.000 0.786 388 I N -1.811 118.834 120.570 0.125 0.000 2.202 388 I HA -0.216 3.955 4.170 0.002 0.000 0.242 388 I C 1.950 178.130 176.117 0.104 0.000 1.091 388 I CA 1.141 62.541 61.300 0.167 0.000 1.368 388 I CB -0.615 37.402 38.000 0.028 0.000 1.058 388 I HN -0.105 nan 8.210 nan 0.000 0.410 389 L N 0.781 122.027 121.223 0.038 0.000 2.046 389 L HA -0.176 4.165 4.340 0.002 0.000 0.208 389 L C 2.688 179.572 176.870 0.023 0.000 1.077 389 L CA 2.174 57.023 54.840 0.016 0.000 0.747 389 L CB -1.236 40.813 42.059 -0.016 0.000 0.896 389 L HN 0.201 nan 8.230 nan 0.000 0.432 390 A N -0.848 121.988 122.820 0.027 0.000 1.902 390 A HA -0.227 4.094 4.320 0.002 0.000 0.217 390 A C 2.310 179.892 177.584 -0.002 0.000 1.181 390 A CA 1.716 53.761 52.037 0.013 0.000 0.623 390 A CB -0.499 18.510 19.000 0.016 0.000 0.818 390 A HN 0.412 nan 8.150 nan 0.000 0.443 391 E N 0.446 120.646 120.200 -0.000 0.000 2.106 391 E HA 0.000 4.351 4.350 0.002 0.000 0.192 391 E C 1.926 178.497 176.600 -0.048 0.000 0.984 391 E CA 1.488 57.831 56.400 -0.093 0.000 0.806 391 E CB -0.513 29.023 29.700 -0.273 0.000 0.750 391 E HN 0.431 nan 8.360 nan 0.000 0.458 392 A N 0.967 123.792 122.820 0.009 0.000 1.908 392 A HA -0.193 4.128 4.320 0.002 0.000 0.218 392 A C 2.254 179.851 177.584 0.021 0.000 1.181 392 A CA 1.703 53.755 52.037 0.024 0.000 0.627 392 A CB -0.476 18.551 19.000 0.044 0.000 0.818 392 A HN 0.230 nan 8.150 nan 0.000 0.445 393 R N -1.136 119.374 120.500 0.016 0.000 2.066 393 R HA -0.084 4.257 4.340 0.002 0.000 0.232 393 R C 2.553 178.856 176.300 0.004 0.000 1.131 393 R CA 1.300 57.411 56.100 0.017 0.000 0.955 393 R CB -0.375 29.932 30.300 0.012 0.000 0.851 393 R HN 0.562 nan 8.270 nan 0.000 0.432 394 R N 1.382 121.872 120.500 -0.016 0.000 2.096 394 R HA -0.166 4.175 4.340 0.002 0.000 0.240 394 R C 2.151 178.436 176.300 -0.024 0.000 1.139 394 R CA 1.751 57.834 56.100 -0.029 0.000 0.952 394 R CB -0.088 30.178 30.300 -0.057 0.000 0.854 394 R HN 0.174 nan 8.270 nan 0.000 0.436 395 R N -0.582 119.902 120.500 -0.027 0.000 2.152 395 R HA -0.067 4.274 4.340 0.002 0.000 0.232 395 R C 1.755 178.060 176.300 0.010 0.000 1.117 395 R CA 1.757 57.847 56.100 -0.016 0.000 0.981 395 R CB -0.139 30.151 30.300 -0.017 0.000 0.870 395 R HN 0.405 nan 8.270 nan 0.000 0.451 396 T N -3.351 111.218 114.554 0.024 0.000 3.145 396 T HA 0.300 4.651 4.350 0.002 0.000 0.255 396 T C 1.091 175.817 174.700 0.043 0.000 1.039 396 T CA 0.206 62.332 62.100 0.044 0.000 0.928 396 T CB 1.037 69.948 68.868 0.071 0.000 1.029 396 T HN 0.364 nan 8.240 nan 0.000 0.554 397 G N 0.069 108.886 108.800 0.029 0.000 2.132 397 G HA2 -0.037 3.924 3.960 0.002 0.000 0.234 397 G HA3 -0.037 3.924 3.960 0.002 0.000 0.234 397 G C 0.408 175.326 174.900 0.031 0.000 0.989 397 G CA -0.279 44.840 45.100 0.032 0.000 0.676 397 G HN 1.003 nan 8.290 nan 0.000 0.522 398 G N -0.649 108.165 108.800 0.023 0.000 2.583 398 G HA2 0.858 4.819 3.960 0.002 0.000 0.280 398 G HA3 0.858 4.819 3.960 0.002 0.000 0.280 398 G C 0.166 175.069 174.900 0.005 0.000 1.376 398 G CA 0.143 45.254 45.100 0.019 0.000 1.043 398 G HN 1.522 nan 8.290 nan 0.000 0.538 399 A N -1.270 121.553 122.820 0.004 0.000 2.305 399 A HA 0.565 4.886 4.320 0.002 0.000 0.322 399 A C 1.131 178.714 177.584 -0.002 0.000 1.187 399 A CA -0.501 51.536 52.037 -0.000 0.000 0.825 399 A CB 1.641 20.646 19.000 0.007 0.000 1.164 399 A HN 0.671 nan 8.150 nan 0.000 0.498 400 V N 1.218 121.128 119.914 -0.007 0.000 2.332 400 V HA -0.103 4.018 4.120 0.002 0.000 0.248 400 V C 0.775 176.867 176.094 -0.004 0.000 1.055 400 V CA 2.397 64.692 62.300 -0.008 0.000 1.038 400 V CB -0.324 31.492 31.823 -0.012 0.000 0.651 400 V HN 0.884 nan 8.190 nan 0.000 0.450 401 D N -1.507 118.893 120.400 -0.000 0.000 2.408 401 D HA 0.243 4.884 4.640 0.002 0.000 0.261 401 D C -1.994 174.312 176.300 0.011 0.000 1.190 401 D CA -2.013 51.989 54.000 0.003 0.000 0.910 401 D CB 2.007 42.810 40.800 0.005 0.000 1.097 401 D HN 0.043 nan 8.370 nan 0.000 0.522 402 P HA -0.176 nan 4.420 nan 0.000 0.213 402 P C 1.671 178.993 177.300 0.036 0.000 1.170 402 P CA 0.728 63.833 63.100 0.007 0.000 0.902 402 P CB 0.481 32.169 31.700 -0.021 0.000 0.789 403 V N -0.127 119.800 119.914 0.022 0.000 2.343 403 V HA -0.255 3.866 4.120 0.002 0.000 0.247 403 V C 2.465 178.631 176.094 0.120 0.000 1.051 403 V CA 2.237 64.576 62.300 0.064 0.000 1.036 403 V CB -1.780 30.058 31.823 0.024 0.000 0.654 403 V HN 0.108 nan 8.190 nan 0.000 0.451 404 A N -0.363 122.498 122.820 0.068 0.000 1.933 404 A HA -0.218 4.103 4.320 0.002 0.000 0.218 404 A C 2.394 180.014 177.584 0.059 0.000 1.175 404 A CA 2.471 54.541 52.037 0.056 0.000 0.628 404 A CB -0.889 18.128 19.000 0.029 0.000 0.814 404 A HN 0.505 nan 8.150 nan 0.000 0.444 405 T N -1.625 112.967 114.554 0.063 0.000 2.777 405 T HA -0.135 4.216 4.350 0.002 0.000 0.266 405 T C 1.779 176.528 174.700 0.083 0.000 1.040 405 T CA 1.523 63.655 62.100 0.053 0.000 1.141 405 T CB -0.424 68.468 68.868 0.040 0.000 0.868 405 T HN 0.584 nan 8.240 nan 0.000 0.444 406 Y N 2.404 122.697 120.300 -0.011 0.000 2.128 406 Y HA -0.179 4.372 4.550 0.001 0.000 0.284 406 Y C 2.432 178.350 175.900 0.030 0.000 1.154 406 Y CA 1.367 59.464 58.100 -0.005 0.000 1.149 406 Y CB -0.203 38.242 38.460 -0.024 0.000 0.976 406 Y HN 0.016 nan 8.280 nan 0.000 0.505 407 R N -0.125 120.385 120.500 0.017 0.000 2.092 407 R HA -0.094 4.247 4.340 0.002 0.000 0.231 407 R C 2.493 178.745 176.300 -0.080 0.000 1.119 407 R CA 1.064 57.120 56.100 -0.073 0.000 0.970 407 R CB -0.634 29.689 30.300 0.037 0.000 0.864 407 R HN 0.445 nan 8.270 nan 0.000 0.440 408 A N 1.142 123.941 122.820 -0.034 0.000 2.015 408 A HA -0.155 4.166 4.320 0.002 0.000 0.219 408 A C 2.187 179.746 177.584 -0.042 0.000 1.163 408 A CA 1.732 53.752 52.037 -0.029 0.000 0.646 408 A CB -0.401 18.592 19.000 -0.010 0.000 0.806 408 A HN 0.428 nan 8.150 nan 0.000 0.448 409 S N -1.478 114.188 115.700 -0.057 0.000 2.453 409 S HA 0.278 4.749 4.470 0.002 0.000 0.231 409 S C 1.576 176.145 174.600 -0.052 0.000 1.005 409 S CA 1.232 59.409 58.200 -0.038 0.000 0.949 409 S CB -0.656 62.538 63.200 -0.010 0.000 0.774 409 S HN 1.947 nan 8.310 nan 0.000 0.510 410 G N 0.308 109.039 108.800 -0.115 0.000 2.160 410 G HA2 -0.383 3.578 3.960 0.002 0.000 0.251 410 G HA3 -0.383 3.578 3.960 0.002 0.000 0.251 410 G C 0.223 175.057 174.900 -0.109 0.000 1.008 410 G CA 0.480 45.514 45.100 -0.110 0.000 0.724 410 G HN 0.604 nan 8.290 nan 0.000 0.514 411 Y N 0.911 121.038 120.300 -0.289 0.000 2.081 411 Y HA -0.218 4.333 4.550 0.002 0.000 0.280 411 Y C 2.831 178.649 175.900 -0.137 0.000 1.163 411 Y CA 2.916 60.895 58.100 -0.201 0.000 1.135 411 Y CB -0.236 38.098 38.460 -0.210 0.000 0.970 411 Y HN 0.337 nan 8.280 nan 0.000 0.498 412 R N 0.956 121.397 120.500 -0.098 0.000 2.094 412 R HA -0.203 4.138 4.340 0.002 0.000 0.239 412 R C 2.294 178.537 176.300 -0.096 0.000 1.137 412 R CA 2.021 58.109 56.100 -0.019 0.000 0.943 412 R CB -1.359 28.979 30.300 0.063 0.000 0.850 412 R HN 0.442 nan 8.270 nan 0.000 0.433 413 A N 0.762 123.524 122.820 -0.096 0.000 1.940 413 A HA -0.189 4.132 4.320 0.002 0.000 0.219 413 A C 2.286 179.805 177.584 -0.108 0.000 1.176 413 A CA 1.704 53.694 52.037 -0.079 0.000 0.631 413 A CB -0.678 18.284 19.000 -0.063 0.000 0.814 413 A HN 0.479 nan 8.150 nan 0.000 0.446 414 R N 0.244 120.644 120.500 -0.166 0.000 2.070 414 R HA -0.128 4.213 4.340 0.002 0.000 0.233 414 R C 2.024 178.199 176.300 -0.208 0.000 1.137 414 R CA 2.390 58.379 56.100 -0.185 0.000 0.945 414 R CB -0.654 29.506 30.300 -0.235 0.000 0.845 414 R HN 0.501 nan 8.270 nan 0.000 0.430 415 V N -1.360 118.360 119.914 -0.324 0.000 2.759 415 V HA 0.054 4.175 4.120 0.002 0.000 0.256 415 V C 2.330 178.359 176.094 -0.108 0.000 1.080 415 V CA 1.414 63.572 62.300 -0.236 0.000 1.101 415 V CB -0.872 30.769 31.823 -0.303 0.000 0.698 415 V HN 0.407 nan 8.190 nan 0.000 0.477 416 A N 0.936 123.703 122.820 -0.088 0.000 1.902 416 A HA 0.108 4.429 4.320 0.002 0.000 0.217 416 A C 2.445 180.010 177.584 -0.032 0.000 1.181 416 A CA 2.120 54.134 52.037 -0.038 0.000 0.623 416 A CB -0.919 18.065 19.000 -0.026 0.000 0.818 416 A HN 0.912 nan 8.150 nan 0.000 0.443 417 A N -0.288 122.505 122.820 -0.045 0.000 2.014 417 A HA -0.049 4.272 4.320 0.002 0.000 0.218 417 A C 1.834 179.401 177.584 -0.028 0.000 1.163 417 A CA 1.359 53.377 52.037 -0.033 0.000 0.652 417 A CB -0.332 18.645 19.000 -0.037 0.000 0.808 417 A HN 0.643 nan 8.150 nan 0.000 0.449 418 E N -0.429 119.747 120.200 -0.040 0.000 2.230 418 E HA 0.002 4.353 4.350 0.002 0.000 0.192 418 E C 0.220 176.814 176.600 -0.010 0.000 0.987 418 E CA 0.234 56.618 56.400 -0.027 0.000 0.841 418 E CB 0.106 29.783 29.700 -0.039 0.000 0.783 418 E HN 0.449 nan 8.360 nan 0.000 0.481 419 R N 2.400 122.895 120.500 -0.009 0.000 2.295 419 R HA 0.266 4.607 4.340 0.002 0.000 0.324 419 R C -2.419 173.889 176.300 0.012 0.000 0.968 419 R CA -1.899 54.206 56.100 0.009 0.000 0.837 419 R CB 0.975 31.285 30.300 0.016 0.000 1.133 419 R HN -0.008 nan 8.270 nan 0.000 0.450 420 P HA 0.117 nan 4.420 nan 0.000 0.280 420 P C -0.808 176.505 177.300 0.021 0.000 1.244 420 P CA -0.347 62.764 63.100 0.017 0.000 0.784 420 P CB 1.333 33.043 31.700 0.018 0.000 0.913 421 A N 3.358 126.190 122.820 0.021 0.000 2.388 421 A HA 0.397 4.718 4.320 0.002 0.000 0.257 421 A C 0.780 178.377 177.584 0.021 0.000 1.095 421 A CA -0.341 51.710 52.037 0.024 0.000 0.791 421 A CB -0.274 18.741 19.000 0.026 0.000 1.029 421 A HN 0.638 nan 8.150 nan 0.000 0.489 422 S N 1.465 117.177 115.700 0.020 0.000 2.549 422 S HA 0.231 4.702 4.470 0.002 0.000 0.286 422 S C 0.613 175.222 174.600 0.016 0.000 1.314 422 S CA -0.167 58.043 58.200 0.017 0.000 1.062 422 S CB 0.967 64.175 63.200 0.013 0.000 0.865 422 S HN 0.718 nan 8.310 nan 0.000 0.498 423 V N 1.884 121.807 119.914 0.015 0.000 3.431 423 V HA 0.425 4.546 4.120 0.002 0.000 0.253 423 V C 1.126 177.227 176.094 0.012 0.000 1.184 423 V CA 1.073 63.382 62.300 0.014 0.000 1.104 423 V CB -0.743 31.089 31.823 0.015 0.000 0.799 423 V HN 1.107 nan 8.190 nan 0.000 0.462 424 A N 0.000 122.827 122.820 0.011 0.000 2.254 424 A HA 0.000 4.321 4.320 0.002 0.000 0.244 424 A CA 0.000 52.042 52.037 0.009 0.000 0.836 424 A CB 0.000 19.006 19.000 0.010 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486