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 3iui_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 RVAAERPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.828 175.800 0.046 0.000 0.967 4 F CA 0.000 58.014 58.000 0.024 0.000 1.383 4 F CB 0.000 39.010 39.000 0.016 0.000 1.145 5 R N 1.142 121.773 120.500 0.218 0.000 2.081 5 R HA 0.070 4.409 4.340 -0.002 0.000 0.235 5 R C 0.283 176.705 176.300 0.203 0.000 1.131 5 R CA 1.110 57.333 56.100 0.204 0.000 0.960 5 R CB -0.110 30.263 30.300 0.122 0.000 0.856 5 R HN 0.404 nan 8.270 nan 0.000 0.436 6 I N 0.912 121.566 120.570 0.141 0.000 2.336 6 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 6 I C 0.103 176.262 176.117 0.071 0.000 0.991 6 I CA -0.896 60.459 61.300 0.092 0.000 1.227 6 I CB 1.443 39.462 38.000 0.033 0.000 1.366 6 I HN -0.013 nan 8.210 nan 0.000 0.466 7 A N 5.953 128.808 122.820 0.058 0.000 2.566 7 A HA 0.023 4.341 4.320 -0.002 0.000 0.245 7 A C 1.175 178.727 177.584 -0.052 0.000 1.056 7 A CA 0.150 52.199 52.037 0.019 0.000 0.757 7 A CB -0.058 18.954 19.000 0.020 0.000 0.979 7 A HN 0.864 nan 8.150 nan 0.000 0.508 8 Q N 1.320 121.045 119.800 -0.126 0.000 2.224 8 Q HA -0.182 4.156 4.340 -0.002 0.000 0.203 8 Q C 1.285 177.215 176.000 -0.116 0.000 0.970 8 Q CA 1.405 57.089 55.803 -0.199 0.000 0.865 8 Q CB -0.069 28.475 28.738 -0.324 0.000 0.922 8 Q HN 0.999 nan 8.270 nan 0.000 0.445 9 D N 0.273 120.629 120.400 -0.073 0.000 2.144 9 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 9 D C 1.832 178.107 176.300 -0.042 0.000 0.978 9 D CA 0.991 54.962 54.000 -0.050 0.000 0.833 9 D CB -0.293 40.489 40.800 -0.030 0.000 0.961 9 D HN 0.115 nan 8.370 nan 0.000 0.470 10 V N 1.078 120.971 119.914 -0.036 0.000 2.307 10 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 10 V C 2.998 179.073 176.094 -0.032 0.000 1.045 10 V CA 1.157 63.441 62.300 -0.027 0.000 1.024 10 V CB -0.388 31.425 31.823 -0.016 0.000 0.651 10 V HN 0.095 nan 8.190 nan 0.000 0.449 11 V N 0.493 120.379 119.914 -0.047 0.000 2.332 11 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 11 V C 2.690 178.754 176.094 -0.050 0.000 1.055 11 V CA 2.216 64.485 62.300 -0.051 0.000 1.038 11 V CB -1.132 30.642 31.823 -0.081 0.000 0.651 11 V HN 0.565 nan 8.190 nan 0.000 0.450 12 A N -0.065 122.720 122.820 -0.059 0.000 1.929 12 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 12 A C 2.382 179.943 177.584 -0.037 0.000 1.176 12 A CA 1.754 53.760 52.037 -0.051 0.000 0.628 12 A CB -0.501 18.465 19.000 -0.056 0.000 0.816 12 A HN 0.507 nan 8.150 nan 0.000 0.444 13 R N -0.279 120.202 120.500 -0.033 0.000 2.081 13 R HA -0.132 4.206 4.340 -0.002 0.000 0.235 13 R C 1.629 177.916 176.300 -0.021 0.000 1.131 13 R CA 1.676 57.761 56.100 -0.025 0.000 0.960 13 R CB -0.164 30.123 30.300 -0.021 0.000 0.856 13 R HN 0.361 nan 8.270 nan 0.000 0.436 14 E N 0.318 120.506 120.200 -0.020 0.000 2.274 14 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 14 E C 1.375 177.964 176.600 -0.018 0.000 0.996 14 E CA 0.733 57.124 56.400 -0.015 0.000 0.840 14 E CB -0.165 29.529 29.700 -0.010 0.000 0.772 14 E HN 0.386 nan 8.360 nan 0.000 0.491 15 N N 1.033 119.719 118.700 -0.025 0.000 2.250 15 N HA -0.082 4.657 4.740 -0.002 0.000 0.181 15 N C 1.239 176.733 175.510 -0.027 0.000 1.017 15 N CA 0.795 53.828 53.050 -0.028 0.000 0.866 15 N CB -0.097 38.368 38.487 -0.036 0.000 0.985 15 N HN 0.125 nan 8.380 nan 0.000 0.429 16 D N 0.429 120.813 120.400 -0.026 0.000 2.117 16 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 16 D C 1.778 178.066 176.300 -0.019 0.000 0.982 16 D CA 0.587 54.573 54.000 -0.024 0.000 0.828 16 D CB -0.099 40.687 40.800 -0.022 0.000 0.967 16 D HN 0.252 nan 8.370 nan 0.000 0.464 17 R N 0.777 121.267 120.500 -0.017 0.000 2.200 17 R HA -0.073 4.266 4.340 -0.002 0.000 0.234 17 R C 1.280 177.573 176.300 -0.012 0.000 1.127 17 R CA 1.027 57.119 56.100 -0.013 0.000 0.989 17 R CB 0.190 30.483 30.300 -0.011 0.000 0.869 17 R HN 0.123 nan 8.270 nan 0.000 0.459 18 R N -1.800 118.692 120.500 -0.014 0.000 2.509 18 R HA 0.240 4.579 4.340 -0.002 0.000 0.297 18 R C 1.618 177.909 176.300 -0.015 0.000 0.951 18 R CA 0.400 56.492 56.100 -0.012 0.000 1.103 18 R CB 0.666 30.959 30.300 -0.011 0.000 1.283 18 R HN 0.060 nan 8.270 nan 0.000 0.534 19 A N 0.916 123.724 122.820 -0.020 0.000 1.978 19 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 19 A C 2.114 179.687 177.584 -0.018 0.000 1.170 19 A CA 2.009 54.031 52.037 -0.026 0.000 0.636 19 A CB -0.325 18.657 19.000 -0.030 0.000 0.810 19 A HN 0.245 nan 8.150 nan 0.000 0.448 20 S N -0.680 115.012 115.700 -0.012 0.000 2.357 20 S HA 0.071 4.540 4.470 -0.002 0.000 0.221 20 S C 2.182 176.781 174.600 -0.001 0.000 1.031 20 S CA 1.337 59.532 58.200 -0.007 0.000 0.982 20 S CB -0.416 62.780 63.200 -0.007 0.000 0.853 20 S HN 0.780 nan 8.310 nan 0.000 0.458 21 A N 1.429 124.248 122.820 -0.002 0.000 1.930 21 A HA 0.063 4.381 4.320 -0.002 0.000 0.217 21 A C 2.122 179.713 177.584 0.011 0.000 1.175 21 A CA 1.508 53.546 52.037 0.002 0.000 0.627 21 A CB -0.848 18.152 19.000 -0.001 0.000 0.815 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 L N 0.207 121.435 121.223 0.009 0.000 2.017 22 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 22 L C 2.254 179.155 176.870 0.052 0.000 1.073 22 L CA 2.753 57.606 54.840 0.022 0.000 0.745 22 L CB -0.680 41.375 42.059 -0.007 0.000 0.894 22 L HN 0.449 nan 8.230 nan 0.000 0.432 23 K N -0.867 119.549 120.400 0.028 0.000 2.063 23 K HA -0.215 4.103 4.320 -0.002 0.000 0.208 23 K C 1.979 178.627 176.600 0.080 0.000 1.048 23 K CA 1.669 57.986 56.287 0.051 0.000 0.928 23 K CB -0.074 32.437 32.500 0.017 0.000 0.713 23 K HN 0.369 nan 8.250 nan 0.000 0.442 24 E N 1.190 121.418 120.200 0.046 0.000 2.031 24 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 24 E C 1.844 178.466 176.600 0.037 0.000 0.994 24 E CA 1.278 57.698 56.400 0.033 0.000 0.800 24 E CB -0.369 29.339 29.700 0.014 0.000 0.752 24 E HN 0.423 nan 8.360 nan 0.000 0.447 25 D N -0.175 120.251 120.400 0.042 0.000 2.117 25 D HA -0.161 4.477 4.640 -0.002 0.000 0.197 25 D C 1.948 178.274 176.300 0.044 0.000 0.987 25 D CA 0.791 54.808 54.000 0.029 0.000 0.829 25 D CB -0.401 40.415 40.800 0.027 0.000 0.961 25 D HN 0.192 nan 8.370 nan 0.000 0.460 26 Y N 2.025 122.308 120.300 -0.029 0.000 2.114 26 Y HA -0.187 4.361 4.550 -0.003 0.000 0.284 26 Y C 2.233 178.117 175.900 -0.027 0.000 1.143 26 Y CA 1.726 59.809 58.100 -0.029 0.000 1.135 26 Y CB -0.099 38.346 38.460 -0.024 0.000 0.980 26 Y HN -0.032 nan 8.280 nan 0.000 0.499 27 E N -0.204 120.053 120.200 0.094 0.000 2.085 27 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 27 E C 2.348 178.909 176.600 -0.064 0.000 0.994 27 E CA 1.110 57.519 56.400 0.014 0.000 0.801 27 E CB -0.415 29.314 29.700 0.048 0.000 0.743 27 E HN 0.566 nan 8.360 nan 0.000 0.453 28 A N 1.307 124.097 122.820 -0.051 0.000 1.902 28 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 28 A C 2.191 179.713 177.584 -0.104 0.000 1.181 28 A CA 1.176 53.175 52.037 -0.064 0.000 0.623 28 A CB -0.532 18.441 19.000 -0.045 0.000 0.818 28 A HN 0.219 nan 8.150 nan 0.000 0.443 29 L N 0.105 121.240 121.223 -0.147 0.000 2.093 29 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 29 L C 2.385 179.123 176.870 -0.221 0.000 1.085 29 L CA 2.179 56.909 54.840 -0.183 0.000 0.755 29 L CB -1.117 40.811 42.059 -0.218 0.000 0.904 29 L HN 0.302 nan 8.230 nan 0.000 0.435 30 G N -0.893 107.728 108.800 -0.298 0.000 2.446 30 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 30 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 30 G C 1.603 176.417 174.900 -0.144 0.000 1.168 30 G CA 0.901 45.842 45.100 -0.264 0.000 0.771 30 G HN 0.626 nan 8.290 nan 0.000 0.551 31 A N 0.984 123.738 122.820 -0.110 0.000 1.902 31 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 31 A C 2.233 179.774 177.584 -0.071 0.000 1.181 31 A CA 1.914 53.908 52.037 -0.072 0.000 0.623 31 A CB -0.612 18.355 19.000 -0.055 0.000 0.818 31 A HN 0.447 nan 8.150 nan 0.000 0.443 32 N N 0.430 119.080 118.700 -0.083 0.000 2.043 32 N HA -0.137 4.602 4.740 -0.002 0.000 0.193 32 N C 1.789 177.254 175.510 -0.074 0.000 1.037 32 N CA 1.797 54.802 53.050 -0.075 0.000 0.851 32 N CB -0.303 38.133 38.487 -0.084 0.000 1.027 32 N HN 0.500 nan 8.380 nan 0.000 0.422 33 L N 0.833 122.001 121.223 -0.093 0.000 2.083 33 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 33 L C 2.724 179.555 176.870 -0.065 0.000 1.083 33 L CA 1.208 55.998 54.840 -0.084 0.000 0.752 33 L CB -0.598 41.397 42.059 -0.108 0.000 0.899 33 L HN 0.193 nan 8.230 nan 0.000 0.433 34 A N 0.312 123.094 122.820 -0.064 0.000 1.940 34 A HA -0.227 4.091 4.320 -0.002 0.000 0.219 34 A C 2.314 179.876 177.584 -0.037 0.000 1.176 34 A CA 1.586 53.595 52.037 -0.047 0.000 0.631 34 A CB -0.494 18.480 19.000 -0.044 0.000 0.814 34 A HN 0.350 nan 8.150 nan 0.000 0.446 35 R N -1.102 119.374 120.500 -0.039 0.000 2.285 35 R HA 0.028 4.366 4.340 -0.002 0.000 0.213 35 R C 1.423 177.707 176.300 -0.027 0.000 1.068 35 R CA 0.973 57.055 56.100 -0.031 0.000 1.004 35 R CB -0.087 30.194 30.300 -0.032 0.000 0.873 35 R HN 0.424 nan 8.270 nan 0.000 0.467 36 R N -0.730 119.752 120.500 -0.031 0.000 2.468 36 R HA 0.157 4.496 4.340 -0.002 0.000 0.280 36 R C 0.445 176.731 176.300 -0.023 0.000 0.963 36 R CA 0.414 56.499 56.100 -0.025 0.000 1.083 36 R CB 1.171 31.453 30.300 -0.030 0.000 1.200 36 R HN 0.247 nan 8.270 nan 0.000 0.541 37 G N 0.837 109.622 108.800 -0.025 0.000 2.198 37 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.257 37 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.257 37 G C -0.166 174.719 174.900 -0.026 0.000 1.042 37 G CA 0.181 45.268 45.100 -0.023 0.000 0.791 37 G HN 0.154 nan 8.290 nan 0.000 0.502 38 V N 0.101 119.995 119.914 -0.034 0.000 2.540 38 V HA 0.522 4.641 4.120 -0.002 0.000 0.302 38 V C -0.314 175.753 176.094 -0.045 0.000 1.035 38 V CA -0.770 61.506 62.300 -0.039 0.000 0.873 38 V CB 2.035 33.829 31.823 -0.049 0.000 0.992 38 V HN 0.324 nan 8.190 nan 0.000 0.428 39 D N 3.525 123.904 120.400 -0.035 0.000 2.411 39 D HA 0.188 4.827 4.640 -0.002 0.000 0.225 39 D C 1.045 177.323 176.300 -0.037 0.000 1.156 39 D CA -0.162 53.820 54.000 -0.030 0.000 0.874 39 D CB 0.947 41.740 40.800 -0.012 0.000 1.034 39 D HN 0.554 nan 8.370 nan 0.000 0.502 40 I N 2.936 123.466 120.570 -0.068 0.000 2.623 40 I HA -0.232 3.936 4.170 -0.002 0.000 0.261 40 I C 1.229 177.345 176.117 -0.000 0.000 1.204 40 I CA 1.140 62.383 61.300 -0.095 0.000 1.444 40 I CB 0.372 38.221 38.000 -0.251 0.000 1.094 40 I HN 0.370 nan 8.210 nan 0.000 0.451 41 E N 0.778 121.000 120.200 0.037 0.000 2.112 41 E HA -0.068 4.280 4.350 -0.002 0.000 0.190 41 E C 2.245 178.876 176.600 0.053 0.000 0.979 41 E CA 1.157 57.607 56.400 0.083 0.000 0.814 41 E CB -0.252 29.491 29.700 0.072 0.000 0.762 41 E HN 0.598 nan 8.360 nan 0.000 0.460 42 A N 1.062 123.897 122.820 0.026 0.000 1.933 42 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 42 A C 2.554 180.146 177.584 0.015 0.000 1.175 42 A CA 1.319 53.368 52.037 0.020 0.000 0.628 42 A CB -0.554 18.450 19.000 0.007 0.000 0.814 42 A HN 0.121 nan 8.150 nan 0.000 0.444 43 V N -0.324 119.589 119.914 -0.003 0.000 2.307 43 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 43 V C 2.725 178.826 176.094 0.012 0.000 1.045 43 V CA 2.450 64.734 62.300 -0.026 0.000 1.024 43 V CB -1.430 30.358 31.823 -0.057 0.000 0.651 43 V HN 0.586 nan 8.190 nan 0.000 0.449 44 T N 0.704 115.288 114.554 0.051 0.000 2.720 44 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 44 T C 2.097 176.837 174.700 0.067 0.000 1.037 44 T CA 1.659 63.809 62.100 0.083 0.000 1.144 44 T CB -0.524 68.434 68.868 0.150 0.000 0.864 44 T HN 0.564 nan 8.240 nan 0.000 0.444 45 A N 1.878 124.734 122.820 0.060 0.000 1.908 45 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 45 A C 2.256 179.877 177.584 0.062 0.000 1.181 45 A CA 1.688 53.758 52.037 0.055 0.000 0.627 45 A CB -0.434 18.596 19.000 0.049 0.000 0.818 45 A HN 0.504 nan 8.150 nan 0.000 0.445 46 K N -0.668 119.780 120.400 0.079 0.000 2.167 46 K HA 0.048 4.367 4.320 -0.002 0.000 0.203 46 K C 1.766 178.490 176.600 0.207 0.000 1.052 46 K CA 1.030 57.400 56.287 0.138 0.000 0.956 46 K CB -0.183 32.409 32.500 0.154 0.000 0.735 46 K HN 0.305 nan 8.250 nan 0.000 0.451 47 V N 2.207 122.222 119.914 0.168 0.000 2.427 47 V HA -0.201 3.917 4.120 -0.002 0.000 0.248 47 V C 1.815 177.948 176.094 0.065 0.000 1.051 47 V CA 1.700 64.105 62.300 0.174 0.000 1.048 47 V CB -0.422 31.457 31.823 0.093 0.000 0.666 47 V HN 0.322 nan 8.190 nan 0.000 0.456 48 E N 0.173 120.396 120.200 0.037 0.000 2.265 48 E HA -0.210 4.138 4.350 -0.002 0.000 0.196 48 E C 1.723 178.262 176.600 -0.102 0.000 0.996 48 E CA 0.913 57.324 56.400 0.018 0.000 0.832 48 E CB -0.104 29.623 29.700 0.046 0.000 0.756 48 E HN 0.582 nan 8.360 nan 0.000 0.491 49 K N 0.033 120.312 120.400 -0.202 0.000 2.387 49 K HA 0.097 4.415 4.320 -0.002 0.000 0.198 49 K C -0.160 175.832 176.600 -1.014 0.000 1.022 49 K CA -0.258 55.717 56.287 -0.520 0.000 1.128 49 K CB 0.286 32.684 32.500 -0.169 0.000 0.853 49 K HN -0.030 nan 8.250 nan 0.000 0.523 50 F N 1.535 120.969 119.950 -0.860 0.000 2.404 50 F HA 0.326 4.851 4.527 -0.003 0.000 0.358 50 F C -0.770 174.608 175.800 -0.704 0.000 1.120 50 F CA -1.041 56.494 58.000 -0.776 0.000 1.144 50 F CB 0.357 38.915 39.000 -0.736 0.000 1.133 50 F HN -0.214 nan 8.300 nan 0.000 0.495 51 F N 5.276 124.811 119.950 -0.691 0.000 2.532 51 F HA 0.664 5.189 4.527 -0.003 0.000 0.321 51 F C -0.592 174.944 175.800 -0.440 0.000 1.089 51 F CA -1.412 56.350 58.000 -0.397 0.000 0.926 51 F CB 1.551 40.410 39.000 -0.235 0.000 1.168 51 F HN 0.204 nan 8.300 nan 0.000 0.459 52 V N 2.107 122.045 119.914 0.040 0.000 2.709 52 V HA 0.871 4.990 4.120 -0.002 0.000 0.308 52 V C -0.560 175.576 176.094 0.069 0.000 1.062 52 V CA -0.763 61.594 62.300 0.094 0.000 0.901 52 V CB 1.568 33.495 31.823 0.173 0.000 1.003 52 V HN 1.045 nan 8.190 nan 0.000 0.425 53 A N 5.464 128.321 122.820 0.062 0.000 2.351 53 A HA 0.687 5.006 4.320 -0.002 0.000 0.257 53 A C -0.151 177.408 177.584 -0.042 0.000 1.087 53 A CA 0.105 52.139 52.037 -0.007 0.000 0.798 53 A CB 0.808 19.806 19.000 -0.002 0.000 1.033 53 A HN 1.762 nan 8.150 nan 0.000 0.488 54 V N -0.050 119.806 119.914 -0.096 0.000 2.483 54 V HA 0.680 4.798 4.120 -0.002 0.000 0.295 54 V C -2.607 173.332 176.094 -0.258 0.000 1.035 54 V CA -2.466 59.743 62.300 -0.151 0.000 0.896 54 V CB 1.509 33.252 31.823 -0.133 0.000 0.986 54 V HN 0.781 nan 8.190 nan 0.000 0.447 55 P HA 0.190 nan 4.420 nan 0.000 0.282 55 P C 0.903 177.782 177.300 -0.701 0.000 1.262 55 P CA 0.018 62.523 63.100 -0.991 0.000 0.773 55 P CB 1.761 32.470 31.700 -1.652 0.000 0.879 56 S N 2.911 118.400 115.700 -0.352 0.000 2.419 56 S HA -0.183 4.286 4.470 -0.002 0.000 0.235 56 S C 1.457 176.116 174.600 0.098 0.000 1.019 56 S CA 0.813 59.022 58.200 0.014 0.000 0.982 56 S CB -1.359 61.998 63.200 0.261 0.000 0.789 56 S HN 0.701 nan 8.310 nan 0.000 0.490 57 W N 1.449 122.877 121.300 0.213 0.000 3.047 57 W HA 0.579 5.236 4.660 -0.004 0.000 0.250 57 W C 1.803 178.392 176.519 0.116 0.000 1.314 57 W CA -0.287 57.150 57.345 0.153 0.000 1.540 57 W CB -0.737 28.872 29.460 0.248 0.000 1.127 57 W HN 0.173 nan 8.180 nan 0.000 0.679 58 G N 1.621 110.282 108.800 -0.231 0.000 2.572 58 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 58 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 58 G C 1.311 176.288 174.900 0.128 0.000 1.133 58 G CA 1.319 46.415 45.100 -0.006 0.000 0.791 58 G HN 0.440 nan 8.290 nan 0.000 0.538 59 V N -1.384 118.550 119.914 0.033 0.000 3.380 59 V HA 0.384 4.502 4.120 -0.002 0.000 0.268 59 V C 1.222 177.357 176.094 0.069 0.000 1.168 59 V CA 0.295 62.606 62.300 0.019 0.000 1.156 59 V CB -0.639 31.192 31.823 0.013 0.000 0.785 59 V HN 0.211 nan 8.190 nan 0.000 0.487 60 G N 0.057 108.917 108.800 0.101 0.000 2.367 60 G HA2 0.466 4.425 3.960 -0.002 0.000 0.314 60 G HA3 0.466 4.425 3.960 -0.002 0.000 0.314 60 G C -0.224 174.749 174.900 0.122 0.000 1.130 60 G CA -0.304 44.850 45.100 0.090 0.000 0.864 60 G HN 0.186 nan 8.290 nan 0.000 0.486 61 T N 1.150 115.768 114.554 0.107 0.000 2.908 61 T HA 0.381 4.729 4.350 -0.002 0.000 0.301 61 T C 1.069 175.830 174.700 0.102 0.000 1.019 61 T CA 0.770 62.946 62.100 0.126 0.000 1.152 61 T CB 0.776 69.714 68.868 0.116 0.000 0.966 61 T HN 0.705 nan 8.240 nan 0.000 0.540 62 G N 1.253 110.123 108.800 0.115 0.000 2.522 62 G HA2 0.711 4.670 3.960 -0.002 0.000 0.304 62 G HA3 0.711 4.670 3.960 -0.002 0.000 0.304 62 G C -0.003 174.935 174.900 0.062 0.000 1.210 62 G CA -0.304 44.839 45.100 0.072 0.000 0.960 62 G HN 0.972 nan 8.290 nan 0.000 0.497 63 G N -1.804 107.017 108.800 0.035 0.000 2.749 63 G HA2 0.736 4.695 3.960 -0.002 0.000 0.300 63 G HA3 0.736 4.695 3.960 -0.002 0.000 0.300 63 G C -0.427 174.489 174.900 0.026 0.000 1.352 63 G CA 0.374 45.486 45.100 0.020 0.000 0.789 63 G HN 1.153 nan 8.290 nan 0.000 0.509 64 T N -3.098 111.469 114.554 0.022 0.000 2.807 64 T HA 0.446 4.795 4.350 -0.002 0.000 0.277 64 T C 1.386 176.052 174.700 -0.057 0.000 1.006 64 T CA -0.123 61.992 62.100 0.026 0.000 1.006 64 T CB 1.686 70.634 68.868 0.133 0.000 1.274 64 T HN 0.790 nan 8.240 nan 0.000 0.569 65 R N -0.569 119.823 120.500 -0.181 0.000 2.285 65 R HA 0.111 4.450 4.340 -0.002 0.000 0.213 65 R C 1.100 177.192 176.300 -0.346 0.000 1.068 65 R CA 1.113 57.039 56.100 -0.291 0.000 1.004 65 R CB -0.697 29.358 30.300 -0.409 0.000 0.873 65 R HN 0.493 nan 8.270 nan 0.000 0.467 66 F N 0.922 120.869 119.950 -0.004 0.000 2.374 66 F HA 0.405 4.930 4.527 -0.004 0.000 0.291 66 F C 1.062 176.816 175.800 -0.078 0.000 1.084 66 F CA 0.444 58.436 58.000 -0.015 0.000 1.413 66 F CB 0.293 39.303 39.000 0.018 0.000 1.099 66 F HN 0.205 nan 8.300 nan 0.000 0.534 67 A N -0.331 122.492 122.820 0.005 0.000 2.569 67 A HA 0.617 4.936 4.320 -0.002 0.000 0.292 67 A C -1.186 176.127 177.584 -0.451 0.000 1.032 67 A CA -0.863 50.998 52.037 -0.293 0.000 0.669 67 A CB 0.941 19.634 19.000 -0.512 0.000 1.290 67 A HN 0.075 nan 8.150 nan 0.000 0.422 68 R N 0.621 120.798 120.500 -0.538 0.000 2.480 68 R HA 0.696 5.035 4.340 -0.002 0.000 0.306 68 R C -1.992 174.034 176.300 -0.456 0.000 0.958 68 R CA -0.474 55.408 56.100 -0.363 0.000 0.861 68 R CB 0.678 30.885 30.300 -0.154 0.000 1.171 68 R HN 0.542 nan 8.270 nan 0.000 0.445 69 F N 6.015 126.000 119.950 0.058 0.000 2.334 69 F HA 0.337 4.884 4.527 0.034 0.000 0.343 69 F C -1.611 174.220 175.800 0.051 0.000 1.136 69 F CA -2.312 55.720 58.000 0.052 0.000 1.237 69 F CB 0.777 39.809 39.000 0.055 0.000 1.525 69 F HN 0.335 nan 8.300 nan 0.000 0.528 70 P HA 0.159 nan 4.420 nan 0.000 0.268 70 P C 0.393 177.766 177.300 0.122 0.000 1.208 70 P CA 0.124 63.295 63.100 0.117 0.000 0.777 70 P CB 1.371 33.115 31.700 0.072 0.000 0.875 71 G N 0.802 109.663 108.800 0.103 0.000 2.702 71 G HA2 0.543 4.502 3.960 -0.002 0.000 0.254 71 G HA3 0.543 4.502 3.960 -0.002 0.000 0.254 71 G C -0.498 174.445 174.900 0.073 0.000 1.380 71 G CA -0.430 44.725 45.100 0.091 0.000 1.042 71 G HN 0.660 nan 8.290 nan 0.000 0.557 72 T N -3.258 111.335 114.554 0.065 0.000 2.882 72 T HA 0.473 4.822 4.350 -0.002 0.000 0.287 72 T C 1.057 175.784 174.700 0.045 0.000 0.992 72 T CA 0.653 62.781 62.100 0.047 0.000 1.076 72 T CB 1.140 70.029 68.868 0.035 0.000 0.961 72 T HN 2.179 nan 8.240 nan 0.000 0.490 73 G N 1.777 110.595 108.800 0.030 0.000 2.198 73 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.257 73 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.257 73 G C -0.080 174.847 174.900 0.045 0.000 1.042 73 G CA -0.302 44.811 45.100 0.022 0.000 0.791 73 G HN 0.893 nan 8.290 nan 0.000 0.502 74 E N 1.173 121.403 120.200 0.050 0.000 2.558 74 E HA 0.104 4.452 4.350 -0.002 0.000 0.255 74 E C -1.497 175.135 176.600 0.054 0.000 0.968 74 E CA -0.676 55.758 56.400 0.056 0.000 0.939 74 E CB 0.688 30.416 29.700 0.046 0.000 0.921 74 E HN 0.427 nan 8.360 nan 0.000 0.477 75 P HA 0.072 nan 4.420 nan 0.000 0.269 75 P C -0.462 176.873 177.300 0.059 0.000 1.209 75 P CA 0.110 63.255 63.100 0.075 0.000 0.776 75 P CB 0.770 32.526 31.700 0.093 0.000 0.876 76 R N 1.675 122.216 120.500 0.068 0.000 2.422 76 R HA 0.587 4.926 4.340 -0.002 0.000 0.307 76 R C 0.098 176.450 176.300 0.086 0.000 1.004 76 R CA -0.323 55.812 56.100 0.059 0.000 0.882 76 R CB 1.448 31.779 30.300 0.052 0.000 1.164 76 R HN 0.947 nan 8.270 nan 0.000 0.489 77 G N 1.703 110.549 108.800 0.076 0.000 2.662 77 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.686 77 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.686 77 G C 0.399 175.347 174.900 0.079 0.000 1.271 77 G CA -0.364 44.791 45.100 0.093 0.000 0.816 77 G HN 0.616 nan 8.290 nan 0.000 0.608 78 I N -0.102 120.471 120.570 0.005 0.000 2.208 78 I HA -0.084 4.085 4.170 -0.002 0.000 0.245 78 I C 2.587 178.658 176.117 -0.075 0.000 1.097 78 I CA 2.119 63.378 61.300 -0.068 0.000 1.363 78 I CB -0.210 37.659 38.000 -0.217 0.000 1.051 78 I HN 0.524 nan 8.210 nan 0.000 0.413 79 F N 1.221 121.243 119.950 0.119 0.000 2.161 79 F HA -0.252 4.273 4.527 -0.003 0.000 0.300 79 F C 2.195 178.053 175.800 0.097 0.000 1.089 79 F CA 1.568 59.631 58.000 0.105 0.000 1.282 79 F CB -0.921 38.129 39.000 0.084 0.000 1.010 79 F HN 0.161 nan 8.300 nan 0.000 0.485 80 D N -0.006 120.543 120.400 0.248 0.000 2.117 80 D HA -0.104 4.535 4.640 -0.002 0.000 0.198 80 D C 2.144 178.537 176.300 0.155 0.000 0.982 80 D CA 1.091 55.199 54.000 0.179 0.000 0.828 80 D CB -0.177 40.706 40.800 0.139 0.000 0.967 80 D HN 0.184 nan 8.370 nan 0.000 0.464 81 K N 0.032 120.509 120.400 0.129 0.000 2.057 81 K HA -0.038 4.281 4.320 -0.002 0.000 0.207 81 K C 2.223 178.880 176.600 0.095 0.000 1.049 81 K CA 0.609 56.959 56.287 0.106 0.000 0.931 81 K CB -0.110 32.452 32.500 0.104 0.000 0.714 81 K HN 0.148 nan 8.250 nan 0.000 0.440 82 L N 1.135 122.422 121.223 0.108 0.000 2.083 82 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 82 L C 1.882 178.807 176.870 0.092 0.000 1.083 82 L CA 1.015 55.910 54.840 0.092 0.000 0.752 82 L CB -0.472 41.670 42.059 0.138 0.000 0.899 82 L HN 0.209 nan 8.230 nan 0.000 0.433 83 D N 0.118 120.603 120.400 0.141 0.000 2.117 83 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 83 D C 1.737 178.126 176.300 0.149 0.000 0.987 83 D CA 1.268 55.362 54.000 0.158 0.000 0.829 83 D CB -0.106 40.818 40.800 0.206 0.000 0.961 83 D HN 0.334 nan 8.370 nan 0.000 0.460 84 D N -0.259 120.230 120.400 0.149 0.000 2.149 84 D HA -0.070 4.569 4.640 -0.002 0.000 0.201 84 D C 2.220 178.508 176.300 -0.021 0.000 0.972 84 D CA 0.384 54.445 54.000 0.102 0.000 0.835 84 D CB -0.519 40.362 40.800 0.135 0.000 0.966 84 D HN 0.218 nan 8.370 nan 0.000 0.476 85 C N 1.226 120.515 119.300 -0.017 0.000 2.425 85 C HA 0.001 4.460 4.460 -0.002 0.000 0.277 85 C C 2.889 177.832 174.990 -0.078 0.000 1.280 85 C CA 0.595 59.574 59.018 -0.065 0.000 1.744 85 C CB -0.986 26.714 27.740 -0.067 0.000 1.989 85 C HN 0.352 nan 8.230 nan 0.000 0.491 86 A N 0.441 123.230 122.820 -0.051 0.000 1.940 86 A HA -0.110 4.208 4.320 -0.002 0.000 0.219 86 A C 2.270 179.816 177.584 -0.063 0.000 1.176 86 A CA 2.122 54.130 52.037 -0.049 0.000 0.631 86 A CB -0.649 18.344 19.000 -0.011 0.000 0.814 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 V N 0.198 120.045 119.914 -0.111 0.000 2.295 87 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 87 V C 2.418 178.430 176.094 -0.136 0.000 1.049 87 V CA 2.082 64.279 62.300 -0.171 0.000 1.024 87 V CB -0.705 30.896 31.823 -0.369 0.000 0.648 87 V HN 0.593 nan 8.190 nan 0.000 0.447 88 I N -0.009 120.471 120.570 -0.150 0.000 2.163 88 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 88 I C 2.665 178.729 176.117 -0.088 0.000 1.085 88 I CA 1.913 63.130 61.300 -0.138 0.000 1.347 88 I CB -0.455 37.461 38.000 -0.140 0.000 1.044 88 I HN 0.357 nan 8.210 nan 0.000 0.408 89 Q N 1.195 120.947 119.800 -0.080 0.000 2.050 89 Q HA -0.272 4.067 4.340 -0.002 0.000 0.202 89 Q C 2.136 178.117 176.000 -0.033 0.000 0.980 89 Q CA 1.875 57.640 55.803 -0.063 0.000 0.840 89 Q CB -0.429 28.255 28.738 -0.089 0.000 0.898 89 Q HN 0.493 nan 8.270 nan 0.000 0.424 90 Q N -0.668 119.119 119.800 -0.021 0.000 2.050 90 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 90 Q C 2.019 178.019 176.000 0.001 0.000 0.980 90 Q CA 1.700 57.513 55.803 0.016 0.000 0.840 90 Q CB -0.067 28.701 28.738 0.049 0.000 0.898 90 Q HN 0.524 nan 8.270 nan 0.000 0.424 91 L N -0.441 120.771 121.223 -0.018 0.000 2.131 91 L HA -0.063 4.275 4.340 -0.002 0.000 0.206 91 L C 2.590 179.452 176.870 -0.014 0.000 1.087 91 L CA 1.510 56.340 54.840 -0.017 0.000 0.767 91 L CB -0.349 41.697 42.059 -0.021 0.000 0.917 91 L HN 0.372 nan 8.230 nan 0.000 0.441 92 T N -4.817 109.727 114.554 -0.018 0.000 3.037 92 T HA 0.041 4.390 4.350 -0.002 0.000 0.252 92 T C 1.131 175.852 174.700 0.034 0.000 1.073 92 T CA -0.344 61.756 62.100 -0.001 0.000 1.091 92 T CB 0.189 69.050 68.868 -0.012 0.000 0.935 92 T HN 0.113 nan 8.240 nan 0.000 0.488 93 R N 0.332 120.852 120.500 0.034 0.000 3.863 93 R HA -0.161 4.177 4.340 -0.002 0.000 0.313 93 R C 0.805 177.205 176.300 0.167 0.000 1.202 93 R CA 0.870 57.014 56.100 0.073 0.000 0.852 93 R CB -2.434 27.918 30.300 0.087 0.000 1.292 93 R HN 0.725 nan 8.270 nan 0.000 0.519 94 A N -0.495 122.408 122.820 0.138 0.000 2.469 94 A HA 0.182 4.501 4.320 -0.002 0.000 0.245 94 A C 0.786 178.473 177.584 0.173 0.000 1.221 94 A CA 0.773 52.958 52.037 0.246 0.000 0.946 94 A CB 0.517 19.614 19.000 0.161 0.000 1.049 94 A HN 0.277 nan 8.150 nan 0.000 0.529 95 T N -2.364 112.206 114.554 0.027 0.000 3.585 95 T HA 0.346 4.695 4.350 -0.002 0.000 0.252 95 T C -1.979 172.632 174.700 -0.148 0.000 1.382 95 T CA -1.027 61.044 62.100 -0.049 0.000 1.584 95 T CB 1.020 69.857 68.868 -0.052 0.000 0.892 95 T HN 0.092 nan 8.240 nan 0.000 0.671 96 P HA 0.017 nan 4.420 nan 0.000 0.233 96 P C -0.168 176.954 177.300 -0.297 0.000 1.167 96 P CA 0.314 63.212 63.100 -0.337 0.000 0.770 96 P CB 0.072 31.419 31.700 -0.587 0.000 0.837 97 N N -0.788 117.764 118.700 -0.247 0.000 2.284 97 N HA 0.388 5.127 4.740 -0.002 0.000 0.300 97 N C -1.228 174.170 175.510 -0.186 0.000 1.047 97 N CA -0.883 52.031 53.050 -0.228 0.000 0.821 97 N CB 2.574 40.962 38.487 -0.165 0.000 1.337 97 N HN -0.310 nan 8.380 nan 0.000 0.482 98 V N 0.895 120.671 119.914 -0.229 0.000 2.513 98 V HA 0.413 4.532 4.120 -0.002 0.000 0.299 98 V C -0.121 175.991 176.094 0.031 0.000 1.035 98 V CA -0.612 61.612 62.300 -0.127 0.000 0.889 98 V CB 1.677 33.406 31.823 -0.155 0.000 0.988 98 V HN 0.618 nan 8.190 nan 0.000 0.440 99 S N 4.087 119.812 115.700 0.042 0.000 2.429 99 S HA 0.661 5.130 4.470 -0.002 0.000 0.302 99 S C -0.608 174.159 174.600 0.279 0.000 1.115 99 S CA -0.495 57.796 58.200 0.151 0.000 1.095 99 S CB 0.352 63.617 63.200 0.107 0.000 0.987 99 S HN 0.433 nan 8.310 nan 0.000 0.474 100 L N 4.614 126.045 121.223 0.345 0.000 2.399 100 L HA 0.515 4.854 4.340 -0.002 0.000 0.266 100 L C 0.402 177.549 176.870 0.461 0.000 1.114 100 L CA -0.092 54.985 54.840 0.394 0.000 0.804 100 L CB 0.844 43.052 42.059 0.249 0.000 1.146 100 L HN 0.643 nan 8.230 nan 0.000 0.451 101 H N 3.289 122.616 119.070 0.428 0.000 2.609 101 H HA 0.470 5.025 4.556 -0.002 0.000 0.344 101 H C -1.086 174.296 175.328 0.091 0.000 1.040 101 H CA -0.549 55.632 56.048 0.222 0.000 1.216 101 H CB 1.458 31.329 29.762 0.182 0.000 1.529 101 H HN 0.227 nan 8.280 nan 0.000 0.519 102 I N 6.747 127.391 120.570 0.123 0.000 2.525 102 I HA 0.189 4.358 4.170 -0.002 0.000 0.301 102 I C -1.530 174.623 176.117 0.061 0.000 0.992 102 I CA -2.590 58.762 61.300 0.087 0.000 1.162 102 I CB 1.947 39.935 38.000 -0.020 0.000 1.332 102 I HN 0.473 nan 8.210 nan 0.000 0.458 103 P HA -0.038 nan 4.420 nan 0.000 0.249 103 P C 1.146 178.574 177.300 0.215 0.000 1.229 103 P CA 0.491 63.659 63.100 0.114 0.000 0.788 103 P CB 0.191 31.961 31.700 0.116 0.000 1.072 104 W N 1.953 123.319 121.300 0.110 0.000 2.321 104 W HA -0.117 4.544 4.660 0.001 0.000 0.306 104 W C 0.930 177.502 176.519 0.090 0.000 1.217 104 W CA 1.139 58.536 57.345 0.086 0.000 1.257 104 W CB -1.670 27.840 29.460 0.082 0.000 1.145 104 W HN 0.123 nan 8.180 nan 0.000 0.509 105 D N -0.316 120.290 120.400 0.344 0.000 2.427 105 D HA 0.019 4.657 4.640 -0.002 0.000 0.224 105 D C 0.451 176.794 176.300 0.071 0.000 1.157 105 D CA 0.046 54.156 54.000 0.183 0.000 0.828 105 D CB -0.244 40.681 40.800 0.208 0.000 0.974 105 D HN 0.084 nan 8.370 nan 0.000 0.498 106 K N 1.408 121.862 120.400 0.090 0.000 2.451 106 K HA 0.315 4.634 4.320 -0.002 0.000 0.280 106 K C -0.511 176.103 176.600 0.023 0.000 1.020 106 K CA 0.110 56.422 56.287 0.043 0.000 1.008 106 K CB 0.409 32.944 32.500 0.059 0.000 0.917 106 K HN 0.075 nan 8.250 nan 0.000 0.478 107 A N 3.590 126.411 122.820 0.002 0.000 2.567 107 A HA 0.145 4.464 4.320 -0.002 0.000 0.291 107 A C -1.638 175.974 177.584 0.046 0.000 1.048 107 A CA -0.893 51.168 52.037 0.039 0.000 0.661 107 A CB 0.712 19.698 19.000 -0.023 0.000 1.288 107 A HN 0.831 nan 8.150 nan 0.000 0.424 108 D N 1.168 121.631 120.400 0.107 0.000 2.502 108 D HA 0.242 4.881 4.640 -0.002 0.000 0.249 108 D C -1.428 174.907 176.300 0.058 0.000 1.188 108 D CA -0.407 53.641 54.000 0.080 0.000 0.890 108 D CB 0.780 41.641 40.800 0.100 0.000 1.140 108 D HN 0.124 nan 8.370 nan 0.000 0.505 109 P HA -0.200 nan 4.420 nan 0.000 0.216 109 P C 0.848 178.140 177.300 -0.013 0.000 1.153 109 P CA 1.630 64.704 63.100 -0.044 0.000 0.858 109 P CB 0.149 31.819 31.700 -0.049 0.000 0.789 110 K N -0.326 120.086 120.400 0.020 0.000 2.103 110 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 110 K C 2.050 178.694 176.600 0.073 0.000 1.048 110 K CA 1.373 57.681 56.287 0.036 0.000 0.930 110 K CB -0.334 32.184 32.500 0.031 0.000 0.716 110 K HN 0.307 nan 8.250 nan 0.000 0.444 111 E N 0.772 121.040 120.200 0.113 0.000 2.072 111 E HA -0.087 4.261 4.350 -0.002 0.000 0.190 111 E C 2.077 178.861 176.600 0.306 0.000 0.982 111 E CA 0.622 57.136 56.400 0.189 0.000 0.803 111 E CB 0.011 29.858 29.700 0.245 0.000 0.755 111 E HN 0.210 nan 8.360 nan 0.000 0.453 112 L N 0.952 122.319 121.223 0.239 0.000 2.017 112 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 112 L C 2.552 179.567 176.870 0.242 0.000 1.073 112 L CA 1.054 56.003 54.840 0.180 0.000 0.745 112 L CB -0.397 41.557 42.059 -0.174 0.000 0.894 112 L HN 0.032 nan 8.230 nan 0.000 0.432 113 K N 0.669 121.137 120.400 0.115 0.000 2.032 113 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 113 K C 2.010 178.736 176.600 0.210 0.000 1.048 113 K CA 1.803 58.207 56.287 0.195 0.000 0.927 113 K CB -0.437 32.114 32.500 0.085 0.000 0.712 113 K HN 0.253 nan 8.250 nan 0.000 0.441 114 A N 0.420 123.333 122.820 0.155 0.000 1.873 114 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 114 A C 2.193 179.854 177.584 0.127 0.000 1.186 114 A CA 1.848 53.954 52.037 0.114 0.000 0.616 114 A CB -0.599 18.448 19.000 0.079 0.000 0.823 114 A HN 0.322 nan 8.150 nan 0.000 0.442 115 R N 0.164 120.781 120.500 0.194 0.000 2.096 115 R HA -0.049 4.290 4.340 -0.002 0.000 0.235 115 R C 2.093 178.490 176.300 0.162 0.000 1.127 115 R CA 1.899 58.117 56.100 0.196 0.000 0.968 115 R CB -1.300 29.212 30.300 0.353 0.000 0.861 115 R HN 0.397 nan 8.270 nan 0.000 0.440 116 G N 0.187 109.119 108.800 0.220 0.000 2.421 116 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 116 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 116 G C 0.979 175.885 174.900 0.009 0.000 1.171 116 G CA 0.916 46.065 45.100 0.081 0.000 0.775 116 G HN 0.350 nan 8.290 nan 0.000 0.543 117 D N 1.169 121.602 120.400 0.056 0.000 2.149 117 D HA -0.074 4.565 4.640 -0.002 0.000 0.198 117 D C 2.758 179.044 176.300 -0.022 0.000 0.990 117 D CA 1.243 55.249 54.000 0.011 0.000 0.839 117 D CB -0.381 40.439 40.800 0.032 0.000 0.948 117 D HN 0.334 nan 8.370 nan 0.000 0.460 118 A N 0.553 123.367 122.820 -0.010 0.000 1.898 118 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 118 A C 2.291 179.824 177.584 -0.084 0.000 1.181 118 A CA 0.717 52.727 52.037 -0.047 0.000 0.620 118 A CB -0.605 18.382 19.000 -0.022 0.000 0.819 118 A HN 0.202 nan 8.150 nan 0.000 0.442 119 L N -1.128 120.063 121.223 -0.054 0.000 2.554 119 L HA 0.188 4.526 4.340 -0.002 0.000 0.226 119 L C 1.476 178.293 176.870 -0.089 0.000 1.137 119 L CA 0.527 55.327 54.840 -0.067 0.000 0.863 119 L CB -0.210 41.833 42.059 -0.026 0.000 0.985 119 L HN 0.576 nan 8.230 nan 0.000 0.451 120 G N 0.923 109.666 108.800 -0.096 0.000 2.212 120 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.255 120 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.255 120 G C -0.264 174.551 174.900 -0.142 0.000 1.062 120 G CA -0.198 44.841 45.100 -0.103 0.000 0.815 120 G HN 0.204 nan 8.290 nan 0.000 0.497 121 L N -0.570 120.546 121.223 -0.179 0.000 2.370 121 L HA 0.842 5.181 4.340 -0.002 0.000 0.266 121 L C 0.888 177.524 176.870 -0.389 0.000 1.002 121 L CA -0.609 54.059 54.840 -0.286 0.000 0.818 121 L CB 2.129 43.995 42.059 -0.321 0.000 1.325 121 L HN 0.268 nan 8.230 nan 0.000 0.418 122 G N 0.454 108.997 108.800 -0.430 0.000 2.820 122 G HA2 0.744 4.702 3.960 -0.002 0.000 0.291 122 G HA3 0.744 4.702 3.960 -0.002 0.000 0.291 122 G C -1.564 172.954 174.900 -0.637 0.000 1.323 122 G CA -0.419 44.449 45.100 -0.387 0.000 1.055 122 G HN 0.273 nan 8.290 nan 0.000 0.520 123 F N -0.531 119.393 119.950 -0.043 0.000 2.507 123 F HA 0.409 4.935 4.527 -0.002 0.000 0.325 123 F C 0.235 176.006 175.800 -0.049 0.000 1.116 123 F CA -0.590 57.392 58.000 -0.030 0.000 0.930 123 F CB 2.428 41.425 39.000 -0.005 0.000 1.146 123 F HN 0.467 nan 8.300 nan 0.000 0.447 124 D N 1.050 121.514 120.400 0.107 0.000 2.475 124 D HA 0.646 5.284 4.640 -0.002 0.000 0.286 124 D C -0.268 176.064 176.300 0.053 0.000 1.205 124 D CA -0.244 53.782 54.000 0.043 0.000 1.092 124 D CB 0.759 41.578 40.800 0.031 0.000 1.147 124 D HN 0.643 nan 8.370 nan 0.000 0.575 125 A N 0.345 123.198 122.820 0.055 0.000 2.587 125 A HA 0.179 4.498 4.320 -0.002 0.000 0.233 125 A C 0.009 177.663 177.584 0.116 0.000 1.049 125 A CA 0.266 52.339 52.037 0.060 0.000 0.754 125 A CB -0.124 19.008 19.000 0.220 0.000 0.977 125 A HN 0.438 nan 8.150 nan 0.000 0.509 126 M N 2.087 121.741 119.600 0.089 0.000 2.288 126 M HA 0.237 4.716 4.480 -0.002 0.000 0.334 126 M C -0.060 176.301 176.300 0.102 0.000 1.150 126 M CA 0.003 55.374 55.300 0.119 0.000 1.118 126 M CB 0.511 33.196 32.600 0.141 0.000 1.501 126 M HN 0.662 nan 8.290 nan 0.000 0.462 127 N N 1.254 119.957 118.700 0.005 0.000 2.442 127 N HA 0.265 5.004 4.740 -0.002 0.000 0.274 127 N C -0.765 174.531 175.510 -0.356 0.000 1.002 127 N CA -0.189 52.747 53.050 -0.190 0.000 0.910 127 N CB 1.733 39.974 38.487 -0.411 0.000 1.244 127 N HN 0.648 nan 8.380 nan 0.000 0.492 128 S N 1.730 117.350 115.700 -0.132 0.000 2.617 128 S HA 0.296 4.765 4.470 -0.002 0.000 0.269 128 S C 0.050 174.642 174.600 -0.013 0.000 1.292 128 S CA -0.640 57.568 58.200 0.014 0.000 1.010 128 S CB 1.478 64.743 63.200 0.109 0.000 0.944 128 S HN 0.514 nan 8.310 nan 0.000 0.536 129 N N 0.886 119.592 118.700 0.009 0.000 2.623 129 N HA 0.261 5.000 4.740 -0.002 0.000 0.256 129 N C -0.546 174.524 175.510 -0.733 0.000 1.045 129 N CA -0.362 52.378 53.050 -0.517 0.000 0.863 129 N CB 1.319 39.379 38.487 -0.711 0.000 1.182 129 N HN 0.866 nan 8.380 nan 0.000 0.523 130 T N 0.067 114.228 114.554 -0.655 0.000 3.380 130 T HA 0.224 4.573 4.350 -0.002 0.000 0.289 130 T C 0.301 174.664 174.700 -0.562 0.000 1.012 130 T CA -0.493 61.130 62.100 -0.795 0.000 0.944 130 T CB -1.227 67.022 68.868 -1.032 0.000 1.172 130 T HN 0.253 nan 8.240 nan 0.000 0.502 131 F N 0.526 120.341 119.950 -0.224 0.000 2.698 131 F HA 0.694 5.219 4.527 -0.002 0.000 0.304 131 F C 0.043 175.843 175.800 -0.000 0.000 1.108 131 F CA -1.147 56.756 58.000 -0.162 0.000 1.263 131 F CB -0.262 38.598 39.000 -0.234 0.000 1.013 131 F HN 0.305 nan 8.300 nan 0.000 0.532 132 S N -1.468 114.194 115.700 -0.064 0.000 2.552 132 S HA 0.416 4.885 4.470 -0.002 0.000 0.272 132 S C -1.802 172.802 174.600 0.007 0.000 1.150 132 S CA -1.011 57.205 58.200 0.026 0.000 0.849 132 S CB 1.881 65.098 63.200 0.028 0.000 1.113 132 S HN 0.026 nan 8.310 nan 0.000 0.458 133 D N 1.166 121.561 120.400 -0.009 0.000 2.210 133 D HA 0.699 5.337 4.640 -0.002 0.000 0.249 133 D C 0.049 176.311 176.300 -0.063 0.000 1.062 133 D CA 0.004 53.950 54.000 -0.090 0.000 0.891 133 D CB 1.754 42.488 40.800 -0.111 0.000 1.186 133 D HN 0.868 nan 8.370 nan 0.000 0.432 134 A N 2.623 125.388 122.820 -0.091 0.000 2.311 134 A HA 0.667 4.986 4.320 -0.002 0.000 0.334 134 A C -2.374 175.181 177.584 -0.049 0.000 1.139 134 A CA -1.317 50.695 52.037 -0.041 0.000 0.830 134 A CB 0.602 19.582 19.000 -0.034 0.000 1.234 134 A HN 0.381 nan 8.150 nan 0.000 0.483 135 P HA 0.226 nan 4.420 nan 0.000 0.268 135 P C 0.771 178.048 177.300 -0.038 0.000 1.205 135 P CA 1.423 64.508 63.100 -0.026 0.000 0.771 135 P CB 0.781 32.478 31.700 -0.005 0.000 0.858 136 G N 1.182 109.952 108.800 -0.050 0.000 2.155 136 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.257 136 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.257 136 G C 0.194 175.046 174.900 -0.081 0.000 0.983 136 G CA 0.236 45.302 45.100 -0.056 0.000 0.676 136 G HN 0.758 nan 8.290 nan 0.000 0.528 137 Q N -0.134 119.601 119.800 -0.109 0.000 2.304 137 Q HA 0.635 4.974 4.340 -0.002 0.000 0.260 137 Q C 1.657 177.539 176.000 -0.197 0.000 0.965 137 Q CA 0.443 56.153 55.803 -0.154 0.000 0.898 137 Q CB 0.862 29.472 28.738 -0.213 0.000 1.196 137 Q HN 0.611 nan 8.270 nan 0.000 0.402 138 A N 4.947 127.637 122.820 -0.218 0.000 1.968 138 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 138 A C 0.142 177.322 177.584 -0.673 0.000 1.169 138 A CA 0.956 52.758 52.037 -0.390 0.000 0.638 138 A CB 0.058 18.845 19.000 -0.354 0.000 0.812 138 A HN 0.792 nan 8.150 nan 0.000 0.446 139 H N -0.772 118.169 119.070 -0.216 0.000 2.689 139 H HA 0.368 4.923 4.556 -0.002 0.000 0.346 139 H C -0.814 174.277 175.328 -0.395 0.000 1.037 139 H CA -0.526 55.373 56.048 -0.248 0.000 1.234 139 H CB 1.546 31.171 29.762 -0.229 0.000 1.572 139 H HN 0.216 nan 8.280 nan 0.000 0.524 140 S N 1.729 117.317 115.700 -0.186 0.000 2.580 140 S HA 0.069 4.538 4.470 -0.002 0.000 0.274 140 S C 0.102 174.619 174.600 -0.138 0.000 1.329 140 S CA -0.356 57.709 58.200 -0.225 0.000 1.036 140 S CB 0.259 63.397 63.200 -0.103 0.000 0.919 140 S HN 0.447 nan 8.310 nan 0.000 0.515 141 Y N 2.772 123.063 120.300 -0.015 0.000 2.532 141 Y HA 0.295 4.844 4.550 -0.003 0.000 0.283 141 Y C 1.767 177.678 175.900 0.019 0.000 1.181 141 Y CA -0.530 57.585 58.100 0.025 0.000 1.256 141 Y CB -0.560 37.877 38.460 -0.039 0.000 1.112 141 Y HN 0.745 nan 8.280 nan 0.000 0.521 142 K N 0.128 120.558 120.400 0.050 0.000 2.059 142 K HA -0.227 4.092 4.320 -0.002 0.000 0.212 142 K C 0.157 176.628 176.600 -0.215 0.000 1.050 142 K CA 1.932 58.108 56.287 -0.186 0.000 0.927 142 K CB -0.196 32.023 32.500 -0.469 0.000 0.714 142 K HN 0.295 nan 8.250 nan 0.000 0.447 143 Y N 0.073 120.483 120.300 0.184 0.000 2.683 143 Y HA 0.358 4.907 4.550 -0.002 0.000 0.297 143 Y C 0.506 176.407 175.900 0.002 0.000 1.147 143 Y CA 0.088 58.210 58.100 0.037 0.000 1.274 143 Y CB 0.828 39.223 38.460 -0.109 0.000 1.143 143 Y HN 0.336 nan 8.280 nan 0.000 0.527 144 G N -0.557 108.395 108.800 0.253 0.000 2.423 144 G HA2 0.136 4.094 3.960 -0.002 0.000 0.684 144 G HA3 0.136 4.094 3.960 -0.002 0.000 0.684 144 G C 0.072 175.140 174.900 0.280 0.000 1.309 144 G CA -0.270 44.945 45.100 0.192 0.000 0.950 144 G HN 0.347 nan 8.290 nan 0.000 0.587 145 S N -0.982 114.754 115.700 0.059 0.000 3.799 145 S HA 0.358 4.826 4.470 -0.002 0.000 0.170 145 S C 2.078 176.668 174.600 -0.015 0.000 0.840 145 S CA 0.578 58.703 58.200 -0.124 0.000 1.025 145 S CB -0.256 62.495 63.200 -0.748 0.000 1.455 145 S HN 0.946 nan 8.310 nan 0.000 0.804 146 L N 2.814 123.999 121.223 -0.064 0.000 2.353 146 L HA 0.063 4.402 4.340 -0.002 0.000 0.220 146 L C 2.078 178.994 176.870 0.076 0.000 1.133 146 L CA 1.380 56.211 54.840 -0.014 0.000 0.798 146 L CB -0.510 41.511 42.059 -0.064 0.000 0.922 146 L HN 0.703 nan 8.230 nan 0.000 0.445 147 S N -3.365 112.419 115.700 0.139 0.000 2.629 147 S HA 0.052 4.521 4.470 -0.002 0.000 0.236 147 S C 0.669 175.357 174.600 0.147 0.000 1.010 147 S CA -0.613 57.682 58.200 0.159 0.000 0.981 147 S CB -0.245 63.071 63.200 0.192 0.000 0.919 147 S HN 0.300 nan 8.310 nan 0.000 0.514 148 H N 2.933 122.046 119.070 0.073 0.000 2.948 148 H HA 0.071 4.625 4.556 -0.003 0.000 0.351 148 H C 1.636 176.999 175.328 0.059 0.000 1.079 148 H CA 1.682 57.784 56.048 0.090 0.000 1.407 148 H CB 1.493 31.324 29.762 0.115 0.000 1.373 148 H HN 0.444 nan 8.280 nan 0.000 0.605 149 T N 1.075 115.702 114.554 0.121 0.000 2.915 149 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 149 T C 0.951 175.785 174.700 0.224 0.000 1.071 149 T CA 0.697 62.876 62.100 0.132 0.000 1.132 149 T CB -0.114 68.764 68.868 0.016 0.000 0.878 149 T HN 0.437 nan 8.240 nan 0.000 0.479 150 N N 1.234 120.214 118.700 0.468 0.000 2.420 150 N HA 0.509 5.247 4.740 -0.002 0.000 0.262 150 N C 1.140 176.646 175.510 -0.008 0.000 1.144 150 N CA 0.378 53.508 53.050 0.133 0.000 0.952 150 N CB 0.960 39.425 38.487 -0.037 0.000 1.081 150 N HN 0.251 nan 8.380 nan 0.000 0.480 151 A N 4.280 127.085 122.820 -0.025 0.000 1.892 151 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 151 A C 2.154 179.663 177.584 -0.125 0.000 1.188 151 A CA 2.101 54.106 52.037 -0.052 0.000 0.631 151 A CB -1.319 17.657 19.000 -0.040 0.000 0.822 151 A HN 0.784 nan 8.150 nan 0.000 0.447 152 A N -1.121 121.574 122.820 -0.208 0.000 1.917 152 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 152 A C 2.306 179.598 177.584 -0.487 0.000 1.182 152 A CA 2.497 54.317 52.037 -0.361 0.000 0.633 152 A CB -1.378 17.311 19.000 -0.518 0.000 0.819 152 A HN 0.484 nan 8.150 nan 0.000 0.448 153 T N -0.420 113.827 114.554 -0.510 0.000 2.821 153 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 153 T C 2.023 176.676 174.700 -0.079 0.000 1.046 153 T CA 1.447 63.339 62.100 -0.347 0.000 1.139 153 T CB -0.226 68.340 68.868 -0.504 0.000 0.871 153 T HN 0.530 nan 8.240 nan 0.000 0.454 154 R N 0.988 121.451 120.500 -0.062 0.000 2.092 154 R HA 0.094 4.433 4.340 -0.002 0.000 0.231 154 R C 2.866 179.152 176.300 -0.023 0.000 1.119 154 R CA 1.153 57.248 56.100 -0.008 0.000 0.970 154 R CB -0.475 29.825 30.300 -0.001 0.000 0.864 154 R HN 0.364 nan 8.270 nan 0.000 0.440 155 A N 1.253 124.042 122.820 -0.051 0.000 1.877 155 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 155 A C 2.130 179.711 177.584 -0.005 0.000 1.186 155 A CA 1.470 53.484 52.037 -0.038 0.000 0.620 155 A CB -0.568 18.399 19.000 -0.054 0.000 0.822 155 A HN 0.380 nan 8.150 nan 0.000 0.443 156 Q N -0.569 119.234 119.800 0.006 0.000 2.124 156 Q HA -0.141 4.197 4.340 -0.002 0.000 0.202 156 Q C 2.129 178.211 176.000 0.136 0.000 0.977 156 Q CA 1.609 57.457 55.803 0.075 0.000 0.850 156 Q CB -0.331 28.464 28.738 0.095 0.000 0.901 156 Q HN 0.608 nan 8.270 nan 0.000 0.429 157 A N -0.159 122.742 122.820 0.135 0.000 1.930 157 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 157 A C 2.163 179.771 177.584 0.040 0.000 1.175 157 A CA 1.324 53.403 52.037 0.070 0.000 0.627 157 A CB -0.516 18.444 19.000 -0.067 0.000 0.815 157 A HN 0.300 nan 8.150 nan 0.000 0.443 158 V N -0.002 119.919 119.914 0.011 0.000 2.358 158 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 158 V C 2.602 178.696 176.094 -0.000 0.000 1.047 158 V CA 2.310 64.602 62.300 -0.014 0.000 1.035 158 V CB -0.571 31.230 31.823 -0.036 0.000 0.658 158 V HN 0.687 nan 8.190 nan 0.000 0.452 159 E N 0.018 120.231 120.200 0.021 0.000 2.072 159 E HA -0.248 4.100 4.350 -0.002 0.000 0.191 159 E C 2.238 178.851 176.600 0.022 0.000 0.985 159 E CA 1.563 57.970 56.400 0.011 0.000 0.801 159 E CB -0.513 29.200 29.700 0.021 0.000 0.750 159 E HN 0.723 nan 8.360 nan 0.000 0.452 160 H N 0.309 119.368 119.070 -0.017 0.000 2.352 160 H HA -0.075 4.480 4.556 -0.003 0.000 0.299 160 H C 1.597 176.898 175.328 -0.045 0.000 1.097 160 H CA 1.711 57.746 56.048 -0.022 0.000 1.311 160 H CB 0.037 29.801 29.762 0.003 0.000 1.377 160 H HN 0.204 nan 8.280 nan 0.000 0.504 161 N N 0.578 119.267 118.700 -0.017 0.000 2.188 161 N HA -0.101 4.637 4.740 -0.002 0.000 0.184 161 N C 2.344 177.778 175.510 -0.126 0.000 1.018 161 N CA 0.748 53.753 53.050 -0.075 0.000 0.858 161 N CB 0.023 38.504 38.487 -0.011 0.000 0.989 161 N HN 0.374 nan 8.380 nan 0.000 0.426 162 L N 1.248 122.405 121.223 -0.110 0.000 2.093 162 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 162 L C 2.475 179.250 176.870 -0.159 0.000 1.085 162 L CA 1.003 55.764 54.840 -0.133 0.000 0.755 162 L CB -0.330 41.667 42.059 -0.104 0.000 0.904 162 L HN 0.221 nan 8.230 nan 0.000 0.435 163 E N -0.340 119.761 120.200 -0.164 0.000 2.110 163 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 163 E C 2.325 178.811 176.600 -0.190 0.000 0.988 163 E CA 1.495 57.793 56.400 -0.171 0.000 0.804 163 E CB 0.034 29.627 29.700 -0.178 0.000 0.745 163 E HN 0.540 nan 8.360 nan 0.000 0.458 164 C N 0.818 119.975 119.300 -0.238 0.000 2.429 164 C HA -0.110 4.349 4.460 -0.002 0.000 0.277 164 C C 2.474 177.424 174.990 -0.068 0.000 1.262 164 C CA 0.092 59.010 59.018 -0.165 0.000 1.733 164 C CB -0.780 26.856 27.740 -0.173 0.000 2.010 164 C HN 0.521 nan 8.230 nan 0.000 0.483 165 I N 1.113 121.605 120.570 -0.130 0.000 2.226 165 I HA -0.134 4.034 4.170 -0.002 0.000 0.245 165 I C 2.542 178.475 176.117 -0.306 0.000 1.100 165 I CA 1.602 62.729 61.300 -0.288 0.000 1.374 165 I CB -1.417 36.309 38.000 -0.457 0.000 1.057 165 I HN 0.416 nan 8.210 nan 0.000 0.413 166 E N 0.865 120.934 120.200 -0.218 0.000 2.051 166 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 166 E C 2.371 178.914 176.600 -0.096 0.000 0.991 166 E CA 1.109 57.407 56.400 -0.169 0.000 0.799 166 E CB -0.277 29.340 29.700 -0.137 0.000 0.748 166 E HN 0.496 nan 8.360 nan 0.000 0.449 167 I N 0.743 121.269 120.570 -0.073 0.000 2.286 167 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 167 I C 2.455 178.567 176.117 -0.008 0.000 1.115 167 I CA 1.307 62.577 61.300 -0.050 0.000 1.392 167 I CB -0.467 37.497 38.000 -0.059 0.000 1.065 167 I HN 0.105 nan 8.210 nan 0.000 0.418 168 G N 0.644 109.498 108.800 0.091 0.000 2.408 168 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.217 168 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.217 168 G C 1.717 176.810 174.900 0.322 0.000 1.150 168 G CA 0.363 45.617 45.100 0.255 0.000 0.776 168 G HN 0.303 nan 8.290 nan 0.000 0.542 169 K N 0.453 120.982 120.400 0.215 0.000 2.147 169 K HA 0.086 4.405 4.320 -0.002 0.000 0.205 169 K C 2.689 179.338 176.600 0.082 0.000 1.049 169 K CA 0.953 57.330 56.287 0.150 0.000 0.936 169 K CB -0.083 32.361 32.500 -0.093 0.000 0.722 169 K HN 0.282 nan 8.250 nan 0.000 0.446 170 A N 1.051 123.886 122.820 0.026 0.000 2.123 170 A HA 0.021 4.339 4.320 -0.002 0.000 0.214 170 A C 1.853 179.430 177.584 -0.013 0.000 1.152 170 A CA 0.575 52.611 52.037 -0.002 0.000 0.728 170 A CB -0.393 18.590 19.000 -0.029 0.000 0.814 170 A HN 0.430 nan 8.150 nan 0.000 0.464 171 I N -6.094 114.458 120.570 -0.030 0.000 4.018 171 I HA 0.535 4.704 4.170 -0.002 0.000 0.337 171 I C 1.129 177.270 176.117 0.041 0.000 1.327 171 I CA 0.590 61.832 61.300 -0.097 0.000 1.100 171 I CB 0.534 38.287 38.000 -0.412 0.000 1.025 171 I HN 0.254 nan 8.210 nan 0.000 0.396 172 G N 1.273 110.127 108.800 0.090 0.000 2.179 172 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.220 172 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.220 172 G C 0.411 175.356 174.900 0.075 0.000 0.990 172 G CA 0.199 45.364 45.100 0.109 0.000 0.646 172 G HN 0.523 nan 8.290 nan 0.000 0.517 173 S N -0.076 115.669 115.700 0.075 0.000 2.576 173 S HA 0.520 4.989 4.470 -0.002 0.000 0.272 173 S C 0.983 175.288 174.600 -0.491 0.000 1.352 173 S CA 0.637 58.770 58.200 -0.112 0.000 1.021 173 S CB 0.646 63.814 63.200 -0.052 0.000 0.887 173 S HN 0.228 nan 8.310 nan 0.000 0.542 174 K N 1.203 121.027 120.400 -0.960 0.000 2.564 174 K HA 0.458 4.777 4.320 -0.002 0.000 0.201 174 K C -0.656 174.880 176.600 -1.774 0.000 1.086 174 K CA 0.017 55.341 56.287 -1.604 0.000 1.062 174 K CB 0.767 32.859 32.500 -0.680 0.000 0.849 174 K HN 0.606 nan 8.250 nan 0.000 0.529 175 A N 0.804 122.639 122.820 -1.643 0.000 2.594 175 A HA 0.587 4.905 4.320 -0.002 0.000 0.296 175 A C -2.122 175.276 177.584 -0.310 0.000 1.056 175 A CA -0.760 50.800 52.037 -0.795 0.000 0.693 175 A CB 1.217 19.894 19.000 -0.539 0.000 1.278 175 A HN 0.091 nan 8.150 nan 0.000 0.408 176 L N 1.090 122.298 121.223 -0.026 0.000 2.333 176 L HA 0.802 5.141 4.340 -0.002 0.000 0.280 176 L C -0.404 176.534 176.870 0.114 0.000 1.004 176 L CA 0.282 55.201 54.840 0.131 0.000 0.820 176 L CB 1.869 44.045 42.059 0.195 0.000 1.247 176 L HN 0.629 nan 8.230 nan 0.000 0.416 177 T N 4.781 119.455 114.554 0.201 0.000 2.767 177 T HA 0.566 4.915 4.350 -0.002 0.000 0.284 177 T C -0.631 174.204 174.700 0.225 0.000 0.973 177 T CA -0.295 61.982 62.100 0.295 0.000 0.996 177 T CB 1.126 70.213 68.868 0.366 0.000 0.927 177 T HN 0.378 nan 8.240 nan 0.000 0.456 178 V N 4.614 124.672 119.914 0.240 0.000 2.326 178 V HA 0.425 4.543 4.120 -0.002 0.000 0.281 178 V C -0.892 175.360 176.094 0.263 0.000 1.015 178 V CA -1.013 61.409 62.300 0.204 0.000 0.823 178 V CB 0.728 32.640 31.823 0.148 0.000 1.009 178 V HN 0.910 nan 8.190 nan 0.000 0.436 179 W N 8.810 130.186 121.300 0.126 0.000 2.538 179 W HA 0.787 5.448 4.660 0.001 0.000 0.322 179 W C -0.914 175.667 176.519 0.104 0.000 1.028 179 W CA -0.845 56.554 57.345 0.090 0.000 1.228 179 W CB 1.284 30.774 29.460 0.050 0.000 1.356 179 W HN 0.496 nan 8.180 nan 0.000 0.452 180 I N 3.242 123.193 120.570 -1.031 0.000 2.957 180 I HA 0.724 4.893 4.170 -0.002 0.000 0.310 180 I C 0.807 176.166 176.117 -1.262 0.000 1.063 180 I CA -1.078 59.648 61.300 -0.956 0.000 1.033 180 I CB 1.132 38.909 38.000 -0.373 0.000 1.230 180 I HN 0.698 nan 8.210 nan 0.000 0.447 181 G N 1.520 109.825 108.800 -0.825 0.000 2.777 181 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.211 181 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.211 181 G C 0.036 174.763 174.900 -0.289 0.000 1.149 181 G CA -0.111 44.674 45.100 -0.525 0.000 0.785 181 G HN 0.737 nan 8.290 nan 0.000 0.536 182 D N 0.953 121.207 120.400 -0.243 0.000 2.923 182 D HA 0.379 5.018 4.640 -0.002 0.000 0.220 182 D C 0.904 177.139 176.300 -0.108 0.000 1.099 182 D CA 1.824 55.752 54.000 -0.120 0.000 0.807 182 D CB 0.530 41.283 40.800 -0.078 0.000 1.155 182 D HN 0.402 nan 8.370 nan 0.000 0.524 183 G N 0.168 108.944 108.800 -0.039 0.000 2.335 183 G HA2 0.537 4.496 3.960 -0.002 0.000 0.291 183 G HA3 0.537 4.496 3.960 -0.002 0.000 0.291 183 G C -1.388 173.553 174.900 0.068 0.000 1.261 183 G CA -0.228 44.863 45.100 -0.014 0.000 0.871 183 G HN 0.718 nan 8.290 nan 0.000 0.491 184 S N -1.222 114.546 115.700 0.113 0.000 2.595 184 S HA 0.650 5.119 4.470 -0.002 0.000 0.281 184 S C -0.404 174.320 174.600 0.207 0.000 1.117 184 S CA -0.801 57.525 58.200 0.209 0.000 0.873 184 S CB 2.269 65.662 63.200 0.321 0.000 1.108 184 S HN 0.406 nan 8.310 nan 0.000 0.477 185 N N -0.401 118.392 118.700 0.154 0.000 2.205 185 N HA 0.421 5.160 4.740 -0.002 0.000 0.201 185 N C -1.482 173.701 175.510 -0.546 0.000 1.128 185 N CA 0.161 53.143 53.050 -0.114 0.000 0.867 185 N CB 0.057 38.411 38.487 -0.223 0.000 0.996 185 N HN 0.582 nan 8.380 nan 0.000 0.503 186 F N -0.085 119.946 119.950 0.134 0.000 2.591 186 F HA 0.445 4.971 4.527 -0.002 0.000 0.309 186 F C -2.313 173.284 175.800 -0.338 0.000 1.098 186 F CA -2.436 55.498 58.000 -0.110 0.000 0.937 186 F CB 1.922 40.892 39.000 -0.050 0.000 1.250 186 F HN -0.297 nan 8.300 nan 0.000 0.447 187 P HA 0.258 nan 4.420 nan 0.000 0.267 187 P C 0.644 177.851 177.300 -0.156 0.000 1.205 187 P CA 1.097 63.862 63.100 -0.559 0.000 0.765 187 P CB 0.786 32.197 31.700 -0.482 0.000 0.828 188 G N 2.704 111.439 108.800 -0.108 0.000 2.299 188 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.237 188 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.237 188 G C 1.296 176.159 174.900 -0.062 0.000 1.027 188 G CA 0.450 45.489 45.100 -0.101 0.000 0.619 188 G HN 0.550 nan 8.290 nan 0.000 0.513 189 Q N 0.650 120.458 119.800 0.014 0.000 2.152 189 Q HA 0.052 4.391 4.340 -0.002 0.000 0.206 189 Q C 0.891 176.897 176.000 0.010 0.000 0.985 189 Q CA 1.857 57.685 55.803 0.041 0.000 0.863 189 Q CB -0.107 28.733 28.738 0.171 0.000 0.904 189 Q HN 0.550 nan 8.270 nan 0.000 0.422 190 S N 0.416 116.131 115.700 0.025 0.000 2.566 190 S HA 0.306 4.774 4.470 -0.002 0.000 0.298 190 S C -0.961 173.566 174.600 -0.122 0.000 1.083 190 S CA -0.896 57.309 58.200 0.007 0.000 0.978 190 S CB 1.585 64.860 63.200 0.124 0.000 1.073 190 S HN 0.322 nan 8.310 nan 0.000 0.491 191 N N 2.095 120.745 118.700 -0.083 0.000 2.462 191 N HA 0.159 4.897 4.740 -0.002 0.000 0.242 191 N C 0.414 175.929 175.510 0.009 0.000 1.010 191 N CA -0.326 52.641 53.050 -0.138 0.000 0.939 191 N CB 0.090 38.539 38.487 -0.063 0.000 1.127 191 N HN 0.377 nan 8.380 nan 0.000 0.509 192 F N 2.062 122.034 119.950 0.036 0.000 2.063 192 F HA -0.249 4.276 4.527 -0.002 0.000 0.298 192 F C 2.446 178.277 175.800 0.052 0.000 1.105 192 F CA 1.371 59.379 58.000 0.014 0.000 1.215 192 F CB -1.366 37.621 39.000 -0.023 0.000 0.972 192 F HN 0.408 nan 8.300 nan 0.000 0.483 193 T N 0.375 115.080 114.554 0.251 0.000 2.701 193 T HA -0.136 4.212 4.350 -0.002 0.000 0.263 193 T C 2.145 176.950 174.700 0.174 0.000 1.040 193 T CA 1.231 63.455 62.100 0.206 0.000 1.147 193 T CB -0.161 68.790 68.868 0.138 0.000 0.865 193 T HN 0.037 nan 8.240 nan 0.000 0.426 194 R N 1.451 122.017 120.500 0.110 0.000 2.105 194 R HA 0.073 4.411 4.340 -0.002 0.000 0.239 194 R C 2.678 179.041 176.300 0.104 0.000 1.135 194 R CA 1.422 57.569 56.100 0.078 0.000 0.967 194 R CB -1.236 29.088 30.300 0.040 0.000 0.861 194 R HN 0.467 nan 8.270 nan 0.000 0.442 195 A N 0.414 123.316 122.820 0.137 0.000 1.898 195 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 195 A C 2.008 179.732 177.584 0.233 0.000 1.181 195 A CA 1.027 53.158 52.037 0.156 0.000 0.620 195 A CB -0.592 18.501 19.000 0.155 0.000 0.819 195 A HN 0.259 nan 8.150 nan 0.000 0.442 196 F N 1.083 121.072 119.950 0.065 0.000 2.186 196 F HA -0.049 4.476 4.527 -0.002 0.000 0.299 196 F C 2.110 177.974 175.800 0.107 0.000 1.090 196 F CA 1.558 59.594 58.000 0.060 0.000 1.307 196 F CB -0.482 38.528 39.000 0.016 0.000 1.019 196 F HN 0.392 nan 8.300 nan 0.000 0.489 197 E N -0.130 120.099 120.200 0.048 0.000 2.051 197 E HA -0.228 4.120 4.350 -0.002 0.000 0.192 197 E C 2.334 178.903 176.600 -0.052 0.000 0.991 197 E CA 1.360 57.718 56.400 -0.070 0.000 0.799 197 E CB -0.224 29.470 29.700 -0.009 0.000 0.748 197 E HN 0.397 nan 8.360 nan 0.000 0.449 198 R N -0.039 120.477 120.500 0.026 0.000 2.091 198 R HA -0.191 4.147 4.340 -0.002 0.000 0.238 198 R C 2.395 178.713 176.300 0.031 0.000 1.136 198 R CA 1.592 57.709 56.100 0.029 0.000 0.959 198 R CB -0.541 29.799 30.300 0.066 0.000 0.856 198 R HN 0.302 nan 8.270 nan 0.000 0.437 199 Y N 1.757 122.028 120.300 -0.049 0.000 2.145 199 Y HA -0.203 4.345 4.550 -0.002 0.000 0.286 199 Y C 2.053 177.874 175.900 -0.132 0.000 1.145 199 Y CA 1.511 59.580 58.100 -0.052 0.000 1.148 199 Y CB -0.355 38.126 38.460 0.036 0.000 0.981 199 Y HN -0.069 nan 8.280 nan 0.000 0.507 200 L N -0.703 120.439 121.223 -0.135 0.000 2.042 200 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 200 L C 2.863 179.587 176.870 -0.243 0.000 1.076 200 L CA 1.745 56.418 54.840 -0.278 0.000 0.749 200 L CB -0.908 40.918 42.059 -0.388 0.000 0.893 200 L HN 0.277 nan 8.230 nan 0.000 0.432 201 S N -0.504 115.089 115.700 -0.178 0.000 2.368 201 S HA -0.177 4.292 4.470 -0.002 0.000 0.225 201 S C 2.108 176.622 174.600 -0.143 0.000 1.030 201 S CA 1.256 59.373 58.200 -0.137 0.000 0.999 201 S CB -0.093 63.052 63.200 -0.092 0.000 0.844 201 S HN 0.443 nan 8.310 nan 0.000 0.459 202 A N 1.646 124.368 122.820 -0.163 0.000 1.898 202 A HA 0.029 4.348 4.320 -0.002 0.000 0.216 202 A C 2.240 179.702 177.584 -0.202 0.000 1.181 202 A CA 1.485 53.425 52.037 -0.160 0.000 0.620 202 A CB -0.555 18.355 19.000 -0.151 0.000 0.819 202 A HN 0.542 nan 8.150 nan 0.000 0.442 203 M N -0.393 119.010 119.600 -0.327 0.000 2.296 203 M HA -0.086 4.392 4.480 -0.002 0.000 0.265 203 M C 2.413 178.633 176.300 -0.133 0.000 1.064 203 M CA 1.324 56.447 55.300 -0.295 0.000 1.109 203 M CB -1.298 31.020 32.600 -0.470 0.000 1.396 203 M HN 0.513 nan 8.290 nan 0.000 0.430 204 A N 0.102 122.836 122.820 -0.143 0.000 1.933 204 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 204 A C 2.064 179.638 177.584 -0.017 0.000 1.175 204 A CA 1.539 53.521 52.037 -0.091 0.000 0.628 204 A CB -0.562 18.364 19.000 -0.124 0.000 0.814 204 A HN 0.542 nan 8.150 nan 0.000 0.444 205 E N -0.688 119.483 120.200 -0.049 0.000 2.106 205 E HA -0.141 4.207 4.350 -0.002 0.000 0.192 205 E C 1.716 178.300 176.600 -0.027 0.000 0.984 205 E CA 1.132 57.510 56.400 -0.036 0.000 0.806 205 E CB -0.234 29.433 29.700 -0.054 0.000 0.750 205 E HN 0.622 nan 8.360 nan 0.000 0.458 206 I N 0.168 120.717 120.570 -0.035 0.000 2.315 206 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 206 I C 2.148 178.257 176.117 -0.014 0.000 1.117 206 I CA 1.013 62.289 61.300 -0.040 0.000 1.404 206 I CB -0.331 37.640 38.000 -0.048 0.000 1.071 206 I HN 0.121 nan 8.210 nan 0.000 0.419 207 Y N 1.702 121.947 120.300 -0.092 0.000 2.224 207 Y HA -0.244 4.305 4.550 -0.003 0.000 0.289 207 Y C 2.302 178.156 175.900 -0.077 0.000 1.146 207 Y CA 1.665 59.721 58.100 -0.074 0.000 1.182 207 Y CB -0.172 38.247 38.460 -0.068 0.000 0.983 207 Y HN 0.034 nan 8.280 nan 0.000 0.524 208 K N -0.812 119.648 120.400 0.101 0.000 2.360 208 K HA -0.059 4.259 4.320 -0.002 0.000 0.201 208 K C 1.697 178.245 176.600 -0.087 0.000 1.046 208 K CA 0.870 57.172 56.287 0.024 0.000 0.945 208 K CB -0.315 32.197 32.500 0.019 0.000 0.750 208 K HN 0.412 nan 8.250 nan 0.000 0.464 209 G N 0.535 109.256 108.800 -0.131 0.000 3.371 209 G HA2 0.133 4.092 3.960 -0.002 0.000 0.248 209 G HA3 0.133 4.092 3.960 -0.002 0.000 0.248 209 G C 0.066 174.789 174.900 -0.294 0.000 1.161 209 G CA -0.331 44.654 45.100 -0.190 0.000 0.796 209 G HN 0.020 nan 8.290 nan 0.000 0.539 210 L N 1.385 122.420 121.223 -0.313 0.000 2.276 210 L HA 0.323 4.662 4.340 -0.002 0.000 0.286 210 L C -2.050 174.622 176.870 -0.331 0.000 1.061 210 L CA -1.854 52.761 54.840 -0.376 0.000 0.807 210 L CB 1.785 43.597 42.059 -0.412 0.000 1.177 210 L HN -0.081 nan 8.230 nan 0.000 0.429 211 P HA 0.027 nan 4.420 nan 0.000 0.271 211 P C -0.023 177.225 177.300 -0.087 0.000 1.233 211 P CA -0.298 62.652 63.100 -0.250 0.000 0.789 211 P CB 0.659 32.163 31.700 -0.327 0.000 0.951 212 D N 0.189 120.563 120.400 -0.043 0.000 2.182 212 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 212 D C 0.828 177.150 176.300 0.037 0.000 0.986 212 D CA 1.428 55.423 54.000 -0.008 0.000 0.847 212 D CB -0.325 40.475 40.800 -0.001 0.000 0.942 212 D HN 0.516 nan 8.370 nan 0.000 0.467 213 D N -1.609 118.850 120.400 0.098 0.000 2.525 213 D HA -0.014 4.625 4.640 -0.002 0.000 0.229 213 D C -0.167 176.231 176.300 0.164 0.000 1.202 213 D CA -0.474 53.591 54.000 0.109 0.000 0.828 213 D CB -0.569 40.284 40.800 0.087 0.000 1.008 213 D HN 0.083 nan 8.370 nan 0.000 0.493 214 W N 0.942 122.165 121.300 -0.129 0.000 2.576 214 W HA 0.482 5.141 4.660 -0.002 0.000 0.360 214 W C 0.359 176.741 176.519 -0.228 0.000 1.109 214 W CA -0.658 56.584 57.345 -0.171 0.000 1.237 214 W CB 1.363 30.710 29.460 -0.188 0.000 1.369 214 W HN -0.407 nan 8.180 nan 0.000 0.609 215 K N 1.895 122.195 120.400 -0.167 0.000 2.328 215 K HA 0.591 4.910 4.320 -0.002 0.000 0.246 215 K C -1.707 174.599 176.600 -0.489 0.000 0.955 215 K CA -1.266 54.788 56.287 -0.388 0.000 0.817 215 K CB 2.199 34.277 32.500 -0.702 0.000 1.208 215 K HN 0.383 nan 8.250 nan 0.000 0.432 216 L N 2.645 123.645 121.223 -0.371 0.000 2.319 216 L HA 0.498 4.837 4.340 -0.002 0.000 0.281 216 L C -1.601 175.212 176.870 -0.095 0.000 1.005 216 L CA -0.323 54.406 54.840 -0.186 0.000 0.828 216 L CB 0.476 42.545 42.059 0.017 0.000 1.227 216 L HN 0.312 nan 8.230 nan 0.000 0.415 217 F N 2.934 122.954 119.950 0.118 0.000 2.411 217 F HA 0.572 5.097 4.527 -0.002 0.000 0.352 217 F C 0.481 176.361 175.800 0.134 0.000 1.123 217 F CA -0.883 57.183 58.000 0.110 0.000 1.044 217 F CB 1.698 40.743 39.000 0.074 0.000 1.135 217 F HN 0.532 nan 8.300 nan 0.000 0.461 218 S N 1.637 117.550 115.700 0.355 0.000 2.462 218 S HA 0.504 4.972 4.470 -0.002 0.000 0.294 218 S C -0.609 174.144 174.600 0.254 0.000 1.144 218 S CA -0.882 57.503 58.200 0.308 0.000 1.088 218 S CB 1.773 65.175 63.200 0.337 0.000 1.009 218 S HN 0.684 nan 8.310 nan 0.000 0.484 219 E N 3.032 123.378 120.200 0.243 0.000 2.133 219 E HA 0.207 4.555 4.350 -0.002 0.000 0.274 219 E C -0.106 176.630 176.600 0.226 0.000 0.930 219 E CA -0.760 55.737 56.400 0.162 0.000 0.770 219 E CB 0.582 30.391 29.700 0.182 0.000 1.104 219 E HN 0.910 nan 8.360 nan 0.000 0.403 220 H N 3.149 122.309 119.070 0.150 0.000 2.508 220 H HA 0.531 5.086 4.556 -0.002 0.000 0.358 220 H C -0.817 174.567 175.328 0.094 0.000 1.212 220 H CA -0.759 55.345 56.048 0.093 0.000 1.356 220 H CB 1.393 31.178 29.762 0.039 0.000 1.525 220 H HN 0.381 nan 8.280 nan 0.000 0.578 221 K N 2.450 122.898 120.400 0.081 0.000 2.575 221 K HA 0.084 4.403 4.320 -0.002 0.000 0.255 221 K C 0.671 177.212 176.600 -0.099 0.000 0.953 221 K CA -0.535 55.647 56.287 -0.175 0.000 0.840 221 K CB 2.432 34.692 32.500 -0.400 0.000 1.303 221 K HN 0.732 nan 8.250 nan 0.000 0.438 222 M N 3.600 123.160 119.600 -0.067 0.000 2.108 222 M HA -0.132 4.347 4.480 -0.002 0.000 0.261 222 M C -0.433 175.936 176.300 0.115 0.000 1.066 222 M CA 1.740 57.069 55.300 0.049 0.000 1.107 222 M CB 0.084 32.800 32.600 0.192 0.000 1.356 222 M HN 0.606 nan 8.290 nan 0.000 0.406 223 Y N -2.502 117.731 120.300 -0.112 0.000 2.741 223 Y HA 0.493 5.041 4.550 -0.003 0.000 0.339 223 Y C -1.184 174.617 175.900 -0.166 0.000 1.226 223 Y CA -1.587 56.433 58.100 -0.132 0.000 1.072 223 Y CB 0.241 38.676 38.460 -0.041 0.000 1.331 223 Y HN 0.330 nan 8.280 nan 0.000 0.453 224 E N 1.721 121.736 120.200 -0.308 0.000 7.504 224 E HA -0.109 4.240 4.350 -0.002 0.000 0.337 224 E C -2.400 174.044 176.600 -0.260 0.000 0.701 224 E CA 0.456 56.586 56.400 -0.452 0.000 1.302 224 E CB 0.150 29.660 29.700 -0.316 0.000 0.927 224 E HN 0.656 nan 8.360 nan 0.000 0.263 225 P HA -0.018 nan 4.420 nan 0.000 0.233 225 P C 0.201 177.051 177.300 -0.749 0.000 1.167 225 P CA 1.128 63.970 63.100 -0.429 0.000 0.770 225 P CB 0.217 31.831 31.700 -0.144 0.000 0.837 226 A N -0.249 122.259 122.820 -0.520 0.000 2.309 226 A HA 0.402 4.721 4.320 -0.002 0.000 0.290 226 A C 0.071 177.390 177.584 -0.441 0.000 1.206 226 A CA -0.433 51.373 52.037 -0.385 0.000 0.850 226 A CB -0.336 18.563 19.000 -0.168 0.000 1.118 226 A HN -0.056 nan 8.150 nan 0.000 0.523 227 F N 1.115 121.101 119.950 0.061 0.000 2.727 227 F HA 0.151 4.676 4.527 -0.004 0.000 0.302 227 F C 1.151 176.975 175.800 0.040 0.000 1.097 227 F CA 0.370 58.401 58.000 0.052 0.000 1.330 227 F CB -0.099 38.903 39.000 0.004 0.000 1.084 227 F HN 0.818 nan 8.300 nan 0.000 0.578 228 Y N -0.048 120.281 120.300 0.047 0.000 2.697 228 Y HA 0.334 4.883 4.550 -0.003 0.000 0.268 228 Y C 0.704 176.621 175.900 0.029 0.000 1.092 228 Y CA 0.302 58.419 58.100 0.029 0.000 1.304 228 Y CB 0.130 38.600 38.460 0.018 0.000 1.446 228 Y HN -0.142 nan 8.280 nan 0.000 0.491 229 S N -0.316 115.234 115.700 -0.249 0.000 2.564 229 S HA 0.731 5.199 4.470 -0.002 0.000 0.274 229 S C -1.073 173.428 174.600 -0.165 0.000 1.124 229 S CA -0.440 57.555 58.200 -0.342 0.000 0.869 229 S CB 2.105 65.119 63.200 -0.311 0.000 1.105 229 S HN 0.098 nan 8.310 nan 0.000 0.472 230 T N 2.262 116.686 114.554 -0.217 0.000 2.881 230 T HA 0.407 4.756 4.350 -0.002 0.000 0.290 230 T C 1.232 175.793 174.700 -0.232 0.000 1.000 230 T CA -0.622 61.368 62.100 -0.183 0.000 0.978 230 T CB 1.600 70.370 68.868 -0.164 0.000 0.997 230 T HN 0.533 nan 8.240 nan 0.000 0.443 231 V N 2.897 122.688 119.914 -0.206 0.000 2.255 231 V HA -0.082 4.037 4.120 -0.002 0.000 0.247 231 V C 1.292 177.155 176.094 -0.385 0.000 1.051 231 V CA 1.444 63.590 62.300 -0.256 0.000 1.018 231 V CB -0.265 31.438 31.823 -0.201 0.000 0.641 231 V HN 0.720 nan 8.190 nan 0.000 0.445 232 V N 3.122 122.830 119.914 -0.343 0.000 2.154 232 V HA 0.135 4.253 4.120 -0.002 0.000 0.265 232 V C 1.324 177.330 176.094 -0.147 0.000 1.293 232 V CA -0.049 62.089 62.300 -0.270 0.000 1.205 232 V CB 0.555 32.258 31.823 -0.200 0.000 1.306 232 V HN 0.619 nan 8.190 nan 0.000 0.479 233 Q N 2.140 121.814 119.800 -0.210 0.000 2.137 233 Q HA -0.027 4.312 4.340 -0.002 0.000 0.198 233 Q C 0.159 176.116 176.000 -0.072 0.000 0.960 233 Q CA 1.576 57.290 55.803 -0.148 0.000 0.847 233 Q CB 0.383 28.985 28.738 -0.226 0.000 0.915 233 Q HN 0.768 nan 8.270 nan 0.000 0.448 234 D N -2.005 118.296 120.400 -0.164 0.000 2.664 234 D HA 0.058 4.697 4.640 -0.002 0.000 0.292 234 D C 0.930 176.891 176.300 -0.565 0.000 1.214 234 D CA -0.533 53.306 54.000 -0.268 0.000 0.932 234 D CB -0.817 39.878 40.800 -0.174 0.000 1.420 234 D HN 0.158 nan 8.370 nan 0.000 0.471 235 W N 0.633 121.376 121.300 -0.928 0.000 2.392 235 W HA 0.035 4.693 4.660 -0.003 0.000 0.279 235 W C 1.064 177.457 176.519 -0.211 0.000 1.225 235 W CA 1.194 58.166 57.345 -0.621 0.000 1.233 235 W CB -1.379 27.881 29.460 -0.333 0.000 1.122 235 W HN 0.456 nan 8.180 nan 0.000 0.561 236 G N 1.515 109.659 108.800 -1.094 0.000 2.433 236 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 236 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 236 G C 1.509 176.144 174.900 -0.441 0.000 1.186 236 G CA 2.191 46.684 45.100 -1.012 0.000 0.779 236 G HN 0.302 nan 8.290 nan 0.000 0.543 237 T N 0.845 115.169 114.554 -0.383 0.000 2.867 237 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 237 T C 2.337 176.991 174.700 -0.076 0.000 1.057 237 T CA 1.156 63.074 62.100 -0.303 0.000 1.136 237 T CB -0.256 68.318 68.868 -0.490 0.000 0.874 237 T HN 0.218 nan 8.240 nan 0.000 0.466 238 N N 0.524 119.202 118.700 -0.037 0.000 2.120 238 N HA -0.112 4.626 4.740 -0.002 0.000 0.188 238 N C 1.583 177.199 175.510 0.177 0.000 1.024 238 N CA 1.158 54.292 53.050 0.140 0.000 0.852 238 N CB -0.432 38.205 38.487 0.250 0.000 1.003 238 N HN 0.486 nan 8.380 nan 0.000 0.424 239 Y N 1.349 121.676 120.300 0.045 0.000 2.145 239 Y HA -0.077 4.471 4.550 -0.003 0.000 0.286 239 Y C 2.213 178.147 175.900 0.056 0.000 1.145 239 Y CA 1.408 59.547 58.100 0.065 0.000 1.148 239 Y CB -0.498 37.943 38.460 -0.030 0.000 0.981 239 Y HN 0.035 nan 8.280 nan 0.000 0.507 240 L N -0.386 120.835 121.223 -0.004 0.000 2.079 240 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 240 L C 2.393 179.268 176.870 0.008 0.000 1.081 240 L CA 1.644 56.483 54.840 -0.002 0.000 0.752 240 L CB -0.645 41.517 42.059 0.172 0.000 0.896 240 L HN 0.313 nan 8.230 nan 0.000 0.433 241 I N -0.158 120.492 120.570 0.133 0.000 2.113 241 I HA -0.276 3.892 4.170 -0.002 0.000 0.238 241 I C 2.843 178.968 176.117 0.013 0.000 1.070 241 I CA 1.296 62.681 61.300 0.142 0.000 1.332 241 I CB -0.540 37.647 38.000 0.312 0.000 1.044 241 I HN 0.174 nan 8.210 nan 0.000 0.402 242 A N 0.031 122.856 122.820 0.008 0.000 1.940 242 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 242 A C 2.235 179.747 177.584 -0.119 0.000 1.176 242 A CA 2.140 54.174 52.037 -0.006 0.000 0.631 242 A CB -0.671 18.367 19.000 0.063 0.000 0.814 242 A HN 0.454 nan 8.150 nan 0.000 0.446 243 Q N -0.562 119.054 119.800 -0.305 0.000 2.167 243 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 243 Q C 1.956 177.851 176.000 -0.175 0.000 0.970 243 Q CA 2.325 57.948 55.803 -0.299 0.000 0.855 243 Q CB -0.657 27.759 28.738 -0.537 0.000 0.911 243 Q HN 0.586 nan 8.270 nan 0.000 0.438 244 T N 0.423 114.877 114.554 -0.167 0.000 2.851 244 T HA 0.025 4.374 4.350 -0.002 0.000 0.262 244 T C 1.671 176.243 174.700 -0.213 0.000 1.043 244 T CA 0.985 62.992 62.100 -0.155 0.000 1.140 244 T CB -0.125 68.657 68.868 -0.143 0.000 0.872 244 T HN 0.191 nan 8.240 nan 0.000 0.446 245 L N 0.277 121.355 121.223 -0.241 0.000 2.027 245 L HA 0.208 4.547 4.340 -0.002 0.000 0.206 245 L C 1.529 177.984 176.870 -0.690 0.000 1.074 245 L CA 0.997 55.566 54.840 -0.452 0.000 0.745 245 L CB -0.687 41.186 42.059 -0.311 0.000 0.898 245 L HN 0.522 nan 8.230 nan 0.000 0.433 246 G N -2.621 105.975 108.800 -0.340 0.000 2.369 246 G HA2 -0.005 3.953 3.960 -0.002 0.000 0.307 246 G HA3 -0.005 3.953 3.960 -0.002 0.000 0.307 246 G C -2.613 172.345 174.900 0.097 0.000 1.327 246 G CA -0.555 44.444 45.100 -0.168 0.000 0.963 246 G HN -0.244 nan 8.290 nan 0.000 0.590 247 P HA -0.029 nan 4.420 nan 0.000 0.218 247 P C 1.424 178.849 177.300 0.208 0.000 1.146 247 P CA 1.373 64.576 63.100 0.171 0.000 0.813 247 P CB 0.101 31.887 31.700 0.144 0.000 0.778 248 K N -1.278 119.299 120.400 0.295 0.000 2.444 248 K HA 0.252 4.571 4.320 -0.002 0.000 0.193 248 K C 0.584 177.302 176.600 0.197 0.000 1.024 248 K CA -0.170 56.215 56.287 0.164 0.000 1.077 248 K CB 0.220 32.683 32.500 -0.063 0.000 0.833 248 K HN 0.069 nan 8.250 nan 0.000 0.517 249 A N 1.583 124.603 122.820 0.333 0.000 2.292 249 A HA 0.385 4.704 4.320 -0.002 0.000 0.319 249 A C -0.547 177.187 177.584 0.250 0.000 1.206 249 A CA -0.438 51.765 52.037 0.277 0.000 0.835 249 A CB 0.682 19.839 19.000 0.262 0.000 1.164 249 A HN 0.108 nan 8.150 nan 0.000 0.505 250 Q N 0.265 120.264 119.800 0.332 0.000 2.553 250 Q HA 0.503 4.842 4.340 -0.002 0.000 0.293 250 Q C -1.400 174.836 176.000 0.394 0.000 1.038 250 Q CA -0.821 55.211 55.803 0.383 0.000 0.777 250 Q CB 2.261 31.279 28.738 0.467 0.000 1.487 250 Q HN 0.790 nan 8.270 nan 0.000 0.426 251 C N 0.951 120.424 119.300 0.288 0.000 2.366 251 C HA 0.659 5.118 4.460 -0.002 0.000 0.345 251 C C -0.646 174.374 174.990 0.050 0.000 1.209 251 C CA -0.686 58.471 59.018 0.230 0.000 2.050 251 C CB 0.261 28.182 27.740 0.301 0.000 2.359 251 C HN 0.548 nan 8.230 nan 0.000 0.527 252 L N 2.680 123.880 121.223 -0.039 0.000 2.307 252 L HA 0.599 4.937 4.340 -0.002 0.000 0.284 252 L C -0.350 176.326 176.870 -0.323 0.000 1.023 252 L CA 0.010 54.661 54.840 -0.314 0.000 0.810 252 L CB 1.699 43.471 42.059 -0.477 0.000 1.231 252 L HN 0.561 nan 8.230 nan 0.000 0.423 253 V N 3.835 123.502 119.914 -0.413 0.000 2.311 253 V HA 0.319 4.438 4.120 -0.002 0.000 0.275 253 V C -0.358 175.176 176.094 -0.934 0.000 1.022 253 V CA -0.796 61.222 62.300 -0.470 0.000 0.830 253 V CB 1.307 32.983 31.823 -0.244 0.000 1.012 253 V HN 0.634 nan 8.190 nan 0.000 0.452 254 D N 4.027 123.942 120.400 -0.807 0.000 2.317 254 D HA 0.166 4.805 4.640 -0.002 0.000 0.234 254 D C 0.889 176.832 176.300 -0.595 0.000 1.112 254 D CA -0.520 52.960 54.000 -0.866 0.000 0.840 254 D CB 1.919 41.993 40.800 -1.209 0.000 1.078 254 D HN 0.330 nan 8.370 nan 0.000 0.486 255 L N 4.727 125.634 121.223 -0.528 0.000 2.010 255 L HA -0.137 4.201 4.340 -0.002 0.000 0.219 255 L C 2.118 179.047 176.870 0.098 0.000 1.077 255 L CA 2.497 57.292 54.840 -0.076 0.000 0.773 255 L CB -0.757 41.368 42.059 0.111 0.000 0.892 255 L HN 0.647 nan 8.230 nan 0.000 0.436 256 G N -3.178 105.603 108.800 -0.032 0.000 3.124 256 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.212 256 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.212 256 G C 0.755 175.717 174.900 0.104 0.000 1.181 256 G CA 0.064 45.200 45.100 0.060 0.000 0.803 256 G HN 0.678 nan 8.290 nan 0.000 0.529 257 H N -0.095 118.849 119.070 -0.210 0.000 2.568 257 H HA 0.189 4.743 4.556 -0.003 0.000 0.302 257 H C 0.017 175.067 175.328 -0.462 0.000 1.065 257 H CA -0.484 55.329 56.048 -0.392 0.000 1.140 257 H CB 0.283 29.725 29.762 -0.534 0.000 1.474 257 H HN 0.365 nan 8.280 nan 0.000 0.545 258 H N -0.273 118.894 119.070 0.162 0.000 2.771 258 H HA 0.449 5.003 4.556 -0.003 0.000 0.367 258 H C 0.001 175.427 175.328 0.163 0.000 1.172 258 H CA -0.930 55.219 56.048 0.168 0.000 1.186 258 H CB 1.589 31.435 29.762 0.140 0.000 1.790 258 H HN 0.227 nan 8.280 nan 0.000 0.556 259 A N 2.048 125.030 122.820 0.271 0.000 2.448 259 A HA 0.218 4.537 4.320 -0.002 0.000 0.239 259 A C -2.155 175.528 177.584 0.165 0.000 1.080 259 A CA -1.003 51.150 52.037 0.193 0.000 0.779 259 A CB -0.698 18.382 19.000 0.134 0.000 1.026 259 A HN 0.397 nan 8.150 nan 0.000 0.499 260 P HA 0.070 nan 4.420 nan 0.000 0.262 260 P C -0.028 177.317 177.300 0.076 0.000 1.182 260 P CA 0.637 63.797 63.100 0.101 0.000 0.761 260 P CB 0.220 31.972 31.700 0.087 0.000 0.795 261 N N -1.117 117.619 118.700 0.061 0.000 2.936 261 N HA -0.137 4.601 4.740 -0.002 0.000 0.236 261 N C -0.294 175.234 175.510 0.031 0.000 0.930 261 N CA 1.180 54.254 53.050 0.039 0.000 0.966 261 N CB -2.422 36.085 38.487 0.035 0.000 1.090 261 N HN 0.380 nan 8.380 nan 0.000 0.592 262 T N 1.871 116.454 114.554 0.048 0.000 2.946 262 T HA -0.053 4.296 4.350 -0.002 0.000 0.312 262 T C 0.787 175.466 174.700 -0.034 0.000 1.066 262 T CA 0.061 62.178 62.100 0.027 0.000 1.138 262 T CB 0.503 69.409 68.868 0.064 0.000 1.014 262 T HN 0.162 nan 8.240 nan 0.000 0.544 263 N N 2.673 121.339 118.700 -0.058 0.000 2.602 263 N HA 0.134 4.873 4.740 -0.002 0.000 0.238 263 N C 1.019 176.426 175.510 -0.172 0.000 1.084 263 N CA -0.184 52.808 53.050 -0.097 0.000 0.952 263 N CB 0.042 38.479 38.487 -0.083 0.000 1.244 263 N HN 0.536 nan 8.380 nan 0.000 0.512 264 I N 1.880 122.329 120.570 -0.201 0.000 2.252 264 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 264 I C 2.284 178.275 176.117 -0.210 0.000 1.102 264 I CA 0.851 61.982 61.300 -0.282 0.000 1.385 264 I CB 0.004 37.859 38.000 -0.241 0.000 1.064 264 I HN 0.539 nan 8.210 nan 0.000 0.414 265 E N 1.487 121.581 120.200 -0.177 0.000 2.204 265 E HA -0.299 4.049 4.350 -0.002 0.000 0.195 265 E C 2.119 178.597 176.600 -0.203 0.000 0.990 265 E CA 1.398 57.686 56.400 -0.187 0.000 0.821 265 E CB -0.672 28.905 29.700 -0.205 0.000 0.750 265 E HN 0.583 nan 8.360 nan 0.000 0.477 266 M N 0.506 119.979 119.600 -0.212 0.000 2.175 266 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 266 M C 1.856 177.943 176.300 -0.355 0.000 1.063 266 M CA 1.142 56.306 55.300 -0.227 0.000 1.119 266 M CB 0.040 32.532 32.600 -0.181 0.000 1.377 266 M HN -0.031 nan 8.290 nan 0.000 0.415 267 I N 0.143 120.434 120.570 -0.464 0.000 2.163 267 I HA -0.224 3.944 4.170 -0.002 0.000 0.243 267 I C 2.460 178.282 176.117 -0.492 0.000 1.085 267 I CA 1.134 61.968 61.300 -0.775 0.000 1.347 267 I CB -1.697 35.885 38.000 -0.697 0.000 1.044 267 I HN 0.182 nan 8.210 nan 0.000 0.408 268 V N 1.407 121.170 119.914 -0.252 0.000 2.287 268 V HA -0.300 3.818 4.120 -0.002 0.000 0.248 268 V C 2.820 178.837 176.094 -0.128 0.000 1.053 268 V CA 1.977 64.212 62.300 -0.109 0.000 1.027 268 V CB -1.247 30.539 31.823 -0.062 0.000 0.646 268 V HN 0.485 nan 8.190 nan 0.000 0.447 269 A N -0.342 122.373 122.820 -0.174 0.000 1.902 269 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 269 A C 2.364 179.882 177.584 -0.111 0.000 1.181 269 A CA 1.455 53.403 52.037 -0.147 0.000 0.623 269 A CB -0.455 18.457 19.000 -0.146 0.000 0.818 269 A HN 0.402 nan 8.150 nan 0.000 0.443 270 R N -0.363 120.029 120.500 -0.181 0.000 2.083 270 R HA -0.073 4.266 4.340 -0.002 0.000 0.237 270 R C 2.111 178.454 176.300 0.073 0.000 1.137 270 R CA 1.395 57.436 56.100 -0.099 0.000 0.951 270 R CB -1.050 29.002 30.300 -0.413 0.000 0.851 270 R HN 0.593 nan 8.270 nan 0.000 0.434 271 L N 0.237 121.449 121.223 -0.017 0.000 2.056 271 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 271 L C 2.484 179.479 176.870 0.207 0.000 1.078 271 L CA 1.055 56.002 54.840 0.178 0.000 0.749 271 L CB -0.394 41.763 42.059 0.163 0.000 0.901 271 L HN 0.103 nan 8.230 nan 0.000 0.433 272 I N -0.540 120.084 120.570 0.090 0.000 2.226 272 I HA -0.336 3.833 4.170 -0.002 0.000 0.245 272 I C 2.729 178.844 176.117 -0.004 0.000 1.100 272 I CA 1.287 62.594 61.300 0.012 0.000 1.374 272 I CB -0.271 37.610 38.000 -0.198 0.000 1.057 272 I HN 0.386 nan 8.210 nan 0.000 0.413 273 Q N 0.778 120.585 119.800 0.012 0.000 2.096 273 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 273 Q C 1.641 177.532 176.000 -0.183 0.000 0.982 273 Q CA 1.839 57.591 55.803 -0.084 0.000 0.850 273 Q CB 0.000 28.709 28.738 -0.048 0.000 0.901 273 Q HN 0.482 nan 8.270 nan 0.000 0.422 274 F N -0.847 119.140 119.950 0.061 0.000 2.660 274 F HA 0.292 4.818 4.527 -0.003 0.000 0.302 274 F C 1.241 177.156 175.800 0.192 0.000 1.103 274 F CA 0.377 58.458 58.000 0.136 0.000 1.340 274 F CB 0.799 39.899 39.000 0.166 0.000 1.048 274 F HN 0.220 nan 8.300 nan 0.000 0.551 275 G N 0.738 109.691 108.800 0.255 0.000 2.198 275 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 275 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 275 G C 0.903 175.980 174.900 0.296 0.000 1.025 275 G CA 0.107 45.353 45.100 0.243 0.000 0.769 275 G HN 0.228 nan 8.290 nan 0.000 0.507 276 K N -0.835 119.773 120.400 0.347 0.000 2.537 276 K HA 0.296 4.614 4.320 -0.002 0.000 0.206 276 K C 0.454 177.234 176.600 0.300 0.000 1.041 276 K CA -0.514 55.977 56.287 0.341 0.000 1.090 276 K CB 0.664 33.421 32.500 0.427 0.000 0.833 276 K HN 0.406 nan 8.250 nan 0.000 0.493 277 L N 1.044 122.432 121.223 0.275 0.000 2.302 277 L HA 0.323 4.662 4.340 -0.002 0.000 0.285 277 L C 1.133 178.091 176.870 0.146 0.000 1.090 277 L CA 0.149 55.122 54.840 0.222 0.000 0.866 277 L CB 0.748 42.976 42.059 0.282 0.000 1.244 277 L HN 0.214 nan 8.230 nan 0.000 0.435 278 G N 2.985 111.808 108.800 0.037 0.000 2.403 278 G HA2 0.382 4.340 3.960 -0.002 0.000 0.216 278 G HA3 0.382 4.340 3.960 -0.002 0.000 0.216 278 G C 0.574 175.179 174.900 -0.491 0.000 1.154 278 G CA 0.663 45.665 45.100 -0.162 0.000 0.784 278 G HN 0.974 nan 8.290 nan 0.000 0.538 279 G N -1.988 106.576 108.800 -0.393 0.000 2.328 279 G HA2 0.411 4.370 3.960 -0.002 0.000 0.295 279 G HA3 0.411 4.370 3.960 -0.002 0.000 0.295 279 G C -2.085 172.762 174.900 -0.087 0.000 1.413 279 G CA -0.863 44.075 45.100 -0.269 0.000 0.817 279 G HN 0.234 nan 8.290 nan 0.000 0.546 280 F N 0.581 120.522 119.950 -0.014 0.000 2.520 280 F HA 0.675 5.199 4.527 -0.004 0.000 0.322 280 F C -0.063 175.591 175.800 -0.243 0.000 1.103 280 F CA -0.672 57.173 58.000 -0.258 0.000 0.926 280 F CB 1.928 40.630 39.000 -0.497 0.000 1.154 280 F HN 0.486 nan 8.300 nan 0.000 0.453 281 H N 6.264 124.881 119.070 -0.755 0.000 2.623 281 H HA 0.278 4.833 4.556 -0.002 0.000 0.299 281 H C -0.966 174.112 175.328 -0.418 0.000 1.052 281 H CA -0.757 55.032 56.048 -0.432 0.000 1.231 281 H CB 0.793 30.320 29.762 -0.392 0.000 1.389 281 H HN 0.407 nan 8.280 nan 0.000 0.469 282 F N 3.356 123.450 119.950 0.240 0.000 2.399 282 F HA 0.126 4.650 4.527 -0.004 0.000 0.342 282 F C 0.678 176.546 175.800 0.114 0.000 1.106 282 F CA -0.102 58.055 58.000 0.261 0.000 1.196 282 F CB 0.792 39.945 39.000 0.255 0.000 1.163 282 F HN 0.737 nan 8.300 nan 0.000 0.547 283 N N -0.627 118.264 118.700 0.319 0.000 3.514 283 N HA 0.315 5.053 4.740 -0.002 0.000 0.268 283 N C -2.268 173.351 175.510 0.183 0.000 1.391 283 N CA -0.971 52.187 53.050 0.180 0.000 0.821 283 N CB 0.820 39.346 38.487 0.065 0.000 1.563 283 N HN 0.348 nan 8.380 nan 0.000 0.426 284 D N -1.752 118.725 120.400 0.129 0.000 2.579 284 D HA 0.804 5.442 4.640 -0.002 0.000 0.257 284 D C -1.400 174.953 176.300 0.088 0.000 1.176 284 D CA -0.023 54.050 54.000 0.121 0.000 0.914 284 D CB 2.178 43.051 40.800 0.121 0.000 1.431 284 D HN 0.850 nan 8.370 nan 0.000 0.454 285 S N -0.007 115.738 115.700 0.074 0.000 2.611 285 S HA 0.467 4.936 4.470 -0.002 0.000 0.268 285 S C -0.089 174.505 174.600 -0.009 0.000 1.156 285 S CA -0.724 57.509 58.200 0.056 0.000 0.817 285 S CB 2.506 65.753 63.200 0.080 0.000 1.122 285 S HN 0.472 nan 8.310 nan 0.000 0.466 286 K N -0.967 119.378 120.400 -0.093 0.000 2.550 286 K HA 0.322 4.641 4.320 -0.002 0.000 0.205 286 K C 0.166 176.470 176.600 -0.494 0.000 1.429 286 K CA 0.008 56.084 56.287 -0.353 0.000 0.997 286 K CB 0.176 32.317 32.500 -0.598 0.000 1.328 286 K HN 0.667 nan 8.250 nan 0.000 0.546 287 Y N -0.688 119.675 120.300 0.106 0.000 2.569 287 Y HA 0.396 4.942 4.550 -0.007 0.000 0.278 287 Y C 1.484 177.481 175.900 0.163 0.000 1.130 287 Y CA 0.418 58.590 58.100 0.120 0.000 1.280 287 Y CB 0.337 38.866 38.460 0.115 0.000 1.379 287 Y HN 0.113 nan 8.280 nan 0.000 0.508 288 G N -0.996 108.006 108.800 0.335 0.000 3.265 288 G HA2 0.162 4.120 3.960 -0.002 0.000 0.171 288 G HA3 0.162 4.120 3.960 -0.002 0.000 0.171 288 G C -1.279 173.718 174.900 0.163 0.000 1.110 288 G CA -0.236 45.049 45.100 0.307 0.000 0.855 288 G HN -0.041 nan 8.290 nan 0.000 0.658 289 D N 0.765 121.196 120.400 0.052 0.000 2.631 289 D HA 0.268 4.907 4.640 -0.002 0.000 0.227 289 D C 0.427 176.754 176.300 0.044 0.000 1.146 289 D CA -0.351 53.660 54.000 0.019 0.000 1.009 289 D CB 0.102 40.844 40.800 -0.097 0.000 1.057 289 D HN 0.127 nan 8.370 nan 0.000 0.509 290 D N 1.057 121.513 120.400 0.093 0.000 2.264 290 D HA -0.123 4.516 4.640 -0.002 0.000 0.208 290 D C 0.281 176.617 176.300 0.060 0.000 0.966 290 D CA 0.448 54.512 54.000 0.106 0.000 0.864 290 D CB -0.010 40.879 40.800 0.148 0.000 0.933 290 D HN 0.418 nan 8.370 nan 0.000 0.499 291 D N -0.057 120.363 120.400 0.033 0.000 2.751 291 D HA -0.181 4.457 4.640 -0.002 0.000 0.233 291 D C 0.087 176.387 176.300 0.001 0.000 1.149 291 D CA 0.373 54.371 54.000 -0.002 0.000 0.682 291 D CB -1.314 39.466 40.800 -0.034 0.000 1.068 291 D HN 0.330 nan 8.370 nan 0.000 0.429 292 L N 0.031 121.282 121.223 0.047 0.000 2.468 292 L HA 0.188 4.527 4.340 -0.002 0.000 0.254 292 L C 1.025 177.947 176.870 0.087 0.000 1.171 292 L CA -0.582 54.299 54.840 0.068 0.000 0.809 292 L CB 0.364 42.476 42.059 0.089 0.000 1.155 292 L HN -0.187 nan 8.230 nan 0.000 0.473 293 D N 1.104 121.572 120.400 0.114 0.000 2.533 293 D HA 0.187 4.826 4.640 -0.002 0.000 0.236 293 D C 0.158 176.533 176.300 0.126 0.000 1.137 293 D CA 0.240 54.320 54.000 0.133 0.000 0.867 293 D CB 0.652 41.526 40.800 0.124 0.000 1.170 293 D HN 0.583 nan 8.370 nan 0.000 0.474 294 A N 2.022 124.928 122.820 0.143 0.000 2.567 294 A HA 0.429 4.748 4.320 -0.002 0.000 0.240 294 A C 1.662 179.325 177.584 0.132 0.000 1.053 294 A CA 0.423 52.560 52.037 0.167 0.000 0.755 294 A CB -0.318 18.794 19.000 0.187 0.000 0.978 294 A HN 0.977 nan 8.150 nan 0.000 0.507 295 G N 0.937 109.827 108.800 0.149 0.000 2.196 295 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.268 295 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.268 295 G C 1.079 176.043 174.900 0.106 0.000 0.975 295 G CA 1.176 46.355 45.100 0.133 0.000 0.648 295 G HN 2.076 nan 8.290 nan 0.000 0.538 296 A N -0.754 122.123 122.820 0.096 0.000 2.167 296 A HA 0.494 4.812 4.320 -0.002 0.000 0.214 296 A C 2.126 179.755 177.584 0.074 0.000 1.151 296 A CA 1.734 53.818 52.037 0.079 0.000 0.735 296 A CB -0.109 18.939 19.000 0.080 0.000 0.802 296 A HN 0.507 nan 8.150 nan 0.000 0.467 297 I N -1.720 118.898 120.570 0.079 0.000 3.673 297 I HA 0.168 4.337 4.170 -0.002 0.000 0.281 297 I C 0.270 176.428 176.117 0.069 0.000 1.182 297 I CA 0.728 62.064 61.300 0.060 0.000 1.391 297 I CB -0.563 37.461 38.000 0.041 0.000 1.383 297 I HN 0.199 nan 8.210 nan 0.000 0.456 298 E N 2.542 122.796 120.200 0.091 0.000 2.873 298 E HA 0.198 4.547 4.350 -0.002 0.000 0.232 298 E C -1.807 174.885 176.600 0.154 0.000 1.123 298 E CA -1.425 55.040 56.400 0.109 0.000 0.809 298 E CB 1.904 31.655 29.700 0.086 0.000 1.366 298 E HN 0.113 nan 8.360 nan 0.000 0.400 299 P HA -0.199 nan 4.420 nan 0.000 0.219 299 P C 1.191 178.703 177.300 0.353 0.000 1.150 299 P CA 0.902 64.166 63.100 0.273 0.000 0.814 299 P CB 0.264 32.134 31.700 0.284 0.000 0.787 300 Y N 1.934 122.258 120.300 0.040 0.000 2.200 300 Y HA -0.104 4.444 4.550 -0.003 0.000 0.290 300 Y C 2.904 178.784 175.900 -0.033 0.000 1.137 300 Y CA 1.232 59.153 58.100 -0.297 0.000 1.163 300 Y CB -0.889 37.292 38.460 -0.465 0.000 0.988 300 Y HN -0.228 nan 8.280 nan 0.000 0.518 301 R N -0.246 120.267 120.500 0.021 0.000 2.083 301 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 301 R C 2.225 178.515 176.300 -0.017 0.000 1.137 301 R CA 1.806 57.873 56.100 -0.055 0.000 0.951 301 R CB -0.731 29.579 30.300 0.016 0.000 0.851 301 R HN 0.419 nan 8.270 nan 0.000 0.434 302 L N 0.515 121.804 121.223 0.110 0.000 2.012 302 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 302 L C 2.071 179.065 176.870 0.206 0.000 1.073 302 L CA 1.847 56.796 54.840 0.182 0.000 0.748 302 L CB -0.899 41.310 42.059 0.249 0.000 0.891 302 L HN 0.287 nan 8.230 nan 0.000 0.431 303 F N -0.331 119.665 119.950 0.077 0.000 2.126 303 F HA -0.236 4.290 4.527 -0.003 0.000 0.299 303 F C 2.044 177.811 175.800 -0.056 0.000 1.096 303 F CA 1.850 59.892 58.000 0.070 0.000 1.255 303 F CB -0.434 38.637 39.000 0.118 0.000 0.997 303 F HN 0.080 nan 8.300 nan 0.000 0.479 304 L N -0.673 120.290 121.223 -0.432 0.000 2.131 304 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 304 L C 2.408 179.038 176.870 -0.401 0.000 1.092 304 L CA 0.863 55.374 54.840 -0.548 0.000 0.759 304 L CB -0.878 40.898 42.059 -0.473 0.000 0.903 304 L HN 0.059 nan 8.230 nan 0.000 0.435 305 V N -0.619 119.109 119.914 -0.309 0.000 2.343 305 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 305 V C 2.240 178.093 176.094 -0.403 0.000 1.051 305 V CA 1.849 63.925 62.300 -0.373 0.000 1.036 305 V CB -0.516 30.992 31.823 -0.525 0.000 0.654 305 V HN 0.222 nan 8.190 nan 0.000 0.451 306 F N 0.834 120.594 119.950 -0.317 0.000 2.234 306 F HA -0.119 4.406 4.527 -0.004 0.000 0.299 306 F C 2.294 177.916 175.800 -0.297 0.000 1.087 306 F CA 1.735 59.588 58.000 -0.244 0.000 1.340 306 F CB -0.593 38.282 39.000 -0.208 0.000 1.031 306 F HN 0.250 nan 8.300 nan 0.000 0.500 307 N N 0.347 118.838 118.700 -0.349 0.000 2.149 307 N HA -0.198 4.541 4.740 -0.002 0.000 0.188 307 N C 1.711 177.095 175.510 -0.209 0.000 1.019 307 N CA 1.602 54.425 53.050 -0.377 0.000 0.857 307 N CB -0.110 38.036 38.487 -0.568 0.000 0.997 307 N HN 0.092 nan 8.380 nan 0.000 0.426 308 E N 0.239 120.312 120.200 -0.213 0.000 2.072 308 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 308 E C 2.148 178.676 176.600 -0.120 0.000 0.982 308 E CA 0.511 56.809 56.400 -0.170 0.000 0.803 308 E CB -0.343 29.246 29.700 -0.185 0.000 0.755 308 E HN 0.472 nan 8.360 nan 0.000 0.453 309 L N 0.324 121.506 121.223 -0.068 0.000 2.046 309 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 309 L C 2.523 179.490 176.870 0.161 0.000 1.077 309 L CA 0.806 55.708 54.840 0.103 0.000 0.747 309 L CB -0.482 41.664 42.059 0.145 0.000 0.896 309 L HN -0.013 nan 8.230 nan 0.000 0.432 310 V N -0.162 119.829 119.914 0.129 0.000 2.427 310 V HA -0.291 3.827 4.120 -0.002 0.000 0.248 310 V C 2.131 178.238 176.094 0.023 0.000 1.051 310 V CA 2.040 64.407 62.300 0.111 0.000 1.048 310 V CB -0.429 31.417 31.823 0.039 0.000 0.666 310 V HN 0.468 nan 8.190 nan 0.000 0.456 311 D N 0.176 120.552 120.400 -0.041 0.000 2.178 311 D HA -0.134 4.504 4.640 -0.002 0.000 0.201 311 D C 2.116 178.358 176.300 -0.097 0.000 0.980 311 D CA 1.340 55.299 54.000 -0.069 0.000 0.842 311 D CB -0.085 40.659 40.800 -0.093 0.000 0.948 311 D HN 0.376 nan 8.370 nan 0.000 0.472 312 A N 0.581 123.307 122.820 -0.158 0.000 1.883 312 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 312 A C 2.177 179.665 177.584 -0.161 0.000 1.186 312 A CA 1.958 53.821 52.037 -0.290 0.000 0.624 312 A CB -0.880 17.702 19.000 -0.697 0.000 0.822 312 A HN 0.457 nan 8.150 nan 0.000 0.444 313 E N -0.080 120.106 120.200 -0.024 0.000 2.077 313 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 313 E C 2.117 178.729 176.600 0.020 0.000 0.989 313 E CA 1.098 57.535 56.400 0.060 0.000 0.800 313 E CB -0.303 29.485 29.700 0.147 0.000 0.746 313 E HN 0.505 nan 8.360 nan 0.000 0.452 314 A N 1.566 124.387 122.820 0.002 0.000 1.908 314 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 314 A C 2.166 179.736 177.584 -0.023 0.000 1.181 314 A CA 1.495 53.526 52.037 -0.009 0.000 0.627 314 A CB -0.479 18.511 19.000 -0.018 0.000 0.818 314 A HN 0.218 nan 8.150 nan 0.000 0.445 315 R N -1.273 119.200 120.500 -0.046 0.000 2.307 315 R HA 0.147 4.486 4.340 -0.002 0.000 0.199 315 R C 1.035 177.309 176.300 -0.043 0.000 1.000 315 R CA 0.506 56.574 56.100 -0.052 0.000 1.023 315 R CB -0.252 30.001 30.300 -0.078 0.000 0.908 315 R HN 0.738 nan 8.270 nan 0.000 0.473 316 G N 1.528 110.310 108.800 -0.031 0.000 2.291 316 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.271 316 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.271 316 G C -0.014 174.872 174.900 -0.023 0.000 1.099 316 G CA -0.169 44.923 45.100 -0.012 0.000 0.919 316 G HN 0.123 nan 8.290 nan 0.000 0.496 317 V N 0.371 120.252 119.914 -0.054 0.000 2.479 317 V HA 0.210 4.329 4.120 -0.002 0.000 0.281 317 V C 1.050 177.147 176.094 0.006 0.000 1.031 317 V CA 0.254 62.514 62.300 -0.067 0.000 1.038 317 V CB 0.805 32.512 31.823 -0.195 0.000 0.981 317 V HN 0.484 nan 8.190 nan 0.000 0.478 318 K N 3.439 123.850 120.400 0.018 0.000 2.270 318 K HA 0.528 4.846 4.320 -0.002 0.000 0.276 318 K C 1.163 177.804 176.600 0.068 0.000 1.023 318 K CA 0.530 56.844 56.287 0.046 0.000 0.955 318 K CB 0.730 33.257 32.500 0.046 0.000 0.975 318 K HN 0.966 nan 8.250 nan 0.000 0.471 319 G N 1.849 110.691 108.800 0.069 0.000 2.160 319 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.251 319 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.251 319 G C -0.486 174.414 174.900 0.000 0.000 1.008 319 G CA -0.196 44.968 45.100 0.107 0.000 0.724 319 G HN 0.490 nan 8.290 nan 0.000 0.514 320 F N 2.855 122.574 119.950 -0.385 0.000 2.375 320 F HA 0.590 5.115 4.527 -0.003 0.000 0.362 320 F C 0.418 175.841 175.800 -0.629 0.000 1.129 320 F CA -1.349 56.453 58.000 -0.330 0.000 1.154 320 F CB 0.386 39.281 39.000 -0.176 0.000 1.205 320 F HN 0.230 nan 8.300 nan 0.000 0.513 321 H N 6.438 125.269 119.070 -0.398 0.000 2.597 321 H HA 0.195 4.749 4.556 -0.003 0.000 0.225 321 H C -2.409 172.645 175.328 -0.458 0.000 1.422 321 H CA -1.317 54.497 56.048 -0.390 0.000 1.335 321 H CB 0.098 29.771 29.762 -0.148 0.000 1.783 321 H HN 0.454 nan 8.280 nan 0.000 0.513 322 P HA 0.105 nan 4.420 nan 0.000 0.266 322 P C -0.007 176.950 177.300 -0.573 0.000 1.195 322 P CA -0.166 62.572 63.100 -0.603 0.000 0.768 322 P CB 1.189 32.457 31.700 -0.720 0.000 0.838 323 A N 3.745 126.328 122.820 -0.395 0.000 2.736 323 A HA 0.284 4.602 4.320 -0.002 0.000 0.335 323 A C 0.216 177.715 177.584 -0.142 0.000 1.446 323 A CA -0.610 51.291 52.037 -0.227 0.000 1.028 323 A CB -0.544 18.439 19.000 -0.029 0.000 1.154 323 A HN 0.540 nan 8.150 nan 0.000 0.507 324 H N 1.430 120.530 119.070 0.049 0.000 2.707 324 H HA 0.498 5.053 4.556 -0.002 0.000 0.359 324 H C 0.019 175.459 175.328 0.186 0.000 1.113 324 H CA 0.144 56.311 56.048 0.199 0.000 1.422 324 H CB 1.145 31.118 29.762 0.353 0.000 1.443 324 H HN 0.725 nan 8.280 nan 0.000 0.591 325 M N 2.519 122.350 119.600 0.386 0.000 2.534 325 M HA 0.257 4.736 4.480 -0.002 0.000 0.280 325 M C -1.857 174.512 176.300 0.115 0.000 1.217 325 M CA -0.807 54.574 55.300 0.135 0.000 0.893 325 M CB 2.095 34.639 32.600 -0.094 0.000 1.730 325 M HN 0.261 nan 8.290 nan 0.000 0.483 326 I N 2.787 123.384 120.570 0.045 0.000 2.342 326 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 326 I C -0.557 175.498 176.117 -0.104 0.000 1.010 326 I CA 0.150 61.488 61.300 0.064 0.000 1.308 326 I CB 0.893 38.931 38.000 0.063 0.000 1.400 326 I HN 0.569 nan 8.210 nan 0.000 0.488 327 D N 6.794 127.150 120.400 -0.074 0.000 2.408 327 D HA 0.381 5.020 4.640 -0.002 0.000 0.261 327 D C -0.630 175.659 176.300 -0.017 0.000 1.190 327 D CA -0.197 53.766 54.000 -0.062 0.000 0.910 327 D CB 0.906 41.656 40.800 -0.084 0.000 1.097 327 D HN 0.523 nan 8.370 nan 0.000 0.522 328 Q N 0.448 120.222 119.800 -0.044 0.000 2.484 328 Q HA 0.545 4.884 4.340 -0.002 0.000 0.285 328 Q C -1.104 174.693 176.000 -0.337 0.000 1.097 328 Q CA -1.054 54.655 55.803 -0.157 0.000 0.802 328 Q CB 2.495 31.150 28.738 -0.138 0.000 1.444 328 Q HN 0.205 nan 8.270 nan 0.000 0.429 329 S N 0.210 115.677 115.700 -0.388 0.000 2.552 329 S HA 0.427 4.896 4.470 -0.002 0.000 0.314 329 S C -1.702 172.647 174.600 -0.418 0.000 1.099 329 S CA -0.573 57.436 58.200 -0.319 0.000 1.070 329 S CB 0.240 63.392 63.200 -0.080 0.000 0.998 329 S HN 0.567 nan 8.310 nan 0.000 0.474 330 H N 4.053 123.168 119.070 0.075 0.000 2.690 330 H HA 0.428 4.979 4.556 -0.008 0.000 0.280 330 H C 0.436 175.817 175.328 0.088 0.000 1.138 330 H CA -0.820 55.270 56.048 0.071 0.000 1.241 330 H CB 0.585 30.377 29.762 0.049 0.000 1.394 330 H HN 0.484 nan 8.280 nan 0.000 0.489 331 N N 1.970 120.769 118.700 0.165 0.000 2.356 331 N HA -0.026 4.713 4.740 -0.002 0.000 0.178 331 N C 0.759 176.387 175.510 0.196 0.000 1.075 331 N CA 0.505 53.660 53.050 0.176 0.000 0.889 331 N CB 1.145 39.733 38.487 0.169 0.000 0.999 331 N HN 0.481 nan 8.380 nan 0.000 0.464 332 V N -2.440 117.572 119.914 0.163 0.000 3.172 332 V HA 0.434 4.553 4.120 -0.002 0.000 0.343 332 V C 0.073 176.229 176.094 0.103 0.000 1.429 332 V CA -0.281 62.095 62.300 0.127 0.000 1.149 332 V CB -0.204 31.679 31.823 0.100 0.000 1.106 332 V HN 0.159 nan 8.190 nan 0.000 0.526 333 T N -4.000 110.624 114.554 0.117 0.000 2.787 333 T HA 0.434 4.783 4.350 -0.002 0.000 0.297 333 T C -1.344 173.403 174.700 0.079 0.000 1.221 333 T CA -0.314 61.839 62.100 0.088 0.000 1.006 333 T CB 2.118 71.032 68.868 0.076 0.000 1.328 333 T HN 0.153 nan 8.240 nan 0.000 0.509 334 D N 1.433 121.865 120.400 0.054 0.000 2.346 334 D HA 0.221 4.860 4.640 -0.002 0.000 0.260 334 D C -1.490 174.773 176.300 -0.063 0.000 1.252 334 D CA -1.750 52.277 54.000 0.045 0.000 0.895 334 D CB 1.356 42.215 40.800 0.099 0.000 1.097 334 D HN 0.123 nan 8.370 nan 0.000 0.489 335 P HA -0.198 nan 4.420 nan 0.000 0.217 335 P C 1.469 178.529 177.300 -0.401 0.000 1.158 335 P CA 0.900 63.823 63.100 -0.294 0.000 0.887 335 P CB 0.242 31.894 31.700 -0.081 0.000 0.792 336 I N -0.359 120.053 120.570 -0.263 0.000 2.208 336 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 336 I C 2.220 178.053 176.117 -0.474 0.000 1.097 336 I CA 1.532 62.608 61.300 -0.374 0.000 1.363 336 I CB -1.347 36.383 38.000 -0.450 0.000 1.051 336 I HN 0.042 nan 8.210 nan 0.000 0.413 337 E N -0.089 119.852 120.200 -0.432 0.000 2.077 337 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 337 E C 2.360 178.830 176.600 -0.217 0.000 0.989 337 E CA 1.561 57.768 56.400 -0.321 0.000 0.800 337 E CB -0.218 29.393 29.700 -0.148 0.000 0.746 337 E HN 0.375 nan 8.360 nan 0.000 0.452 338 S N 1.079 116.646 115.700 -0.223 0.000 2.356 338 S HA -0.108 4.361 4.470 -0.002 0.000 0.223 338 S C 2.054 176.555 174.600 -0.164 0.000 1.032 338 S CA 0.777 58.882 58.200 -0.160 0.000 1.005 338 S CB -0.204 62.913 63.200 -0.137 0.000 0.867 338 S HN 0.179 nan 8.310 nan 0.000 0.449 339 L N 0.829 121.873 121.223 -0.299 0.000 2.127 339 L HA -0.128 4.210 4.340 -0.002 0.000 0.211 339 L C 2.126 178.925 176.870 -0.118 0.000 1.089 339 L CA 1.018 55.758 54.840 -0.167 0.000 0.757 339 L CB -0.508 41.427 42.059 -0.206 0.000 0.899 339 L HN 0.329 nan 8.230 nan 0.000 0.434 340 I N -0.215 120.258 120.570 -0.162 0.000 2.142 340 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 340 I C 2.076 178.148 176.117 -0.075 0.000 1.078 340 I CA 1.286 62.509 61.300 -0.128 0.000 1.343 340 I CB -0.290 37.604 38.000 -0.176 0.000 1.046 340 I HN 0.300 nan 8.210 nan 0.000 0.405 341 N N 0.232 118.892 118.700 -0.067 0.000 2.331 341 N HA -0.098 4.641 4.740 -0.002 0.000 0.180 341 N C 1.952 177.455 175.510 -0.012 0.000 1.019 341 N CA 0.977 54.007 53.050 -0.032 0.000 0.881 341 N CB -0.136 38.339 38.487 -0.020 0.000 0.972 341 N HN 0.163 nan 8.380 nan 0.000 0.435 342 S N 0.307 116.007 115.700 -0.001 0.000 2.368 342 S HA -0.017 4.451 4.470 -0.002 0.000 0.224 342 S C 2.034 176.637 174.600 0.005 0.000 1.029 342 S CA 1.020 59.238 58.200 0.031 0.000 0.988 342 S CB -0.296 62.949 63.200 0.074 0.000 0.838 342 S HN 0.487 nan 8.310 nan 0.000 0.462 343 A N 2.132 124.948 122.820 -0.006 0.000 1.933 343 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 343 A C 1.841 179.412 177.584 -0.020 0.000 1.175 343 A CA 1.570 53.604 52.037 -0.005 0.000 0.628 343 A CB -0.768 18.233 19.000 0.001 0.000 0.814 343 A HN 0.627 nan 8.150 nan 0.000 0.444 344 N N -0.975 117.709 118.700 -0.027 0.000 2.171 344 N HA -0.152 4.586 4.740 -0.002 0.000 0.184 344 N C 1.812 177.285 175.510 -0.061 0.000 1.021 344 N CA 1.136 54.164 53.050 -0.037 0.000 0.854 344 N CB -0.121 38.348 38.487 -0.031 0.000 0.994 344 N HN 0.498 nan 8.380 nan 0.000 0.426 345 E N 1.228 121.400 120.200 -0.046 0.000 2.110 345 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 345 E C 1.734 178.272 176.600 -0.103 0.000 0.988 345 E CA 0.805 57.178 56.400 -0.045 0.000 0.804 345 E CB -0.026 29.677 29.700 0.004 0.000 0.745 345 E HN 0.213 nan 8.360 nan 0.000 0.458 346 I N 0.563 121.049 120.570 -0.141 0.000 2.179 346 I HA -0.209 3.959 4.170 -0.002 0.000 0.242 346 I C 2.295 178.130 176.117 -0.470 0.000 1.088 346 I CA 1.364 62.495 61.300 -0.281 0.000 1.357 346 I CB -0.962 36.861 38.000 -0.295 0.000 1.051 346 I HN 0.177 nan 8.210 nan 0.000 0.409 347 R N -0.057 120.265 120.500 -0.296 0.000 2.120 347 R HA -0.149 4.189 4.340 -0.002 0.000 0.234 347 R C 2.370 178.489 176.300 -0.302 0.000 1.123 347 R CA 0.900 56.813 56.100 -0.312 0.000 0.975 347 R CB -0.241 30.000 30.300 -0.098 0.000 0.866 347 R HN 0.325 nan 8.270 nan 0.000 0.446 348 R N 0.571 120.933 120.500 -0.230 0.000 2.070 348 R HA -0.129 4.210 4.340 -0.002 0.000 0.233 348 R C 2.156 178.328 176.300 -0.213 0.000 1.137 348 R CA 1.657 57.650 56.100 -0.179 0.000 0.945 348 R CB -0.264 29.967 30.300 -0.115 0.000 0.845 348 R HN 0.194 nan 8.270 nan 0.000 0.430 349 A N 0.042 122.710 122.820 -0.253 0.000 1.940 349 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 349 A C 2.020 179.312 177.584 -0.487 0.000 1.176 349 A CA 1.438 53.377 52.037 -0.163 0.000 0.631 349 A CB -0.900 18.067 19.000 -0.054 0.000 0.814 349 A HN 0.628 nan 8.150 nan 0.000 0.446 350 Y N 0.713 120.243 120.300 -1.283 0.000 2.097 350 Y HA -0.133 4.416 4.550 -0.003 0.000 0.282 350 Y C 2.676 178.264 175.900 -0.520 0.000 1.152 350 Y CA 1.318 58.653 58.100 -1.274 0.000 1.136 350 Y CB -0.774 36.711 38.460 -1.624 0.000 0.975 350 Y HN 0.300 nan 8.280 nan 0.000 0.498 351 A N 0.047 122.577 122.820 -0.483 0.000 1.902 351 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 351 A C 2.129 179.567 177.584 -0.244 0.000 1.181 351 A CA 1.977 53.792 52.037 -0.369 0.000 0.623 351 A CB -0.772 18.107 19.000 -0.202 0.000 0.818 351 A HN 0.685 nan 8.150 nan 0.000 0.443 352 Q N -0.789 118.934 119.800 -0.127 0.000 2.119 352 Q HA -0.050 4.288 4.340 -0.002 0.000 0.201 352 Q C 2.394 178.548 176.000 0.257 0.000 0.972 352 Q CA 1.270 57.096 55.803 0.037 0.000 0.847 352 Q CB -0.369 28.394 28.738 0.043 0.000 0.903 352 Q HN 0.693 nan 8.270 nan 0.000 0.433 353 A N 0.724 123.645 122.820 0.169 0.000 1.933 353 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 353 A C 1.998 179.538 177.584 -0.074 0.000 1.175 353 A CA 1.038 53.097 52.037 0.035 0.000 0.628 353 A CB -0.582 18.348 19.000 -0.118 0.000 0.814 353 A HN 0.301 nan 8.150 nan 0.000 0.444 354 L N -0.599 120.483 121.223 -0.235 0.000 2.201 354 L HA -0.098 4.240 4.340 -0.002 0.000 0.212 354 L C 2.090 178.898 176.870 -0.104 0.000 1.105 354 L CA 0.627 55.332 54.840 -0.225 0.000 0.775 354 L CB -0.397 41.442 42.059 -0.366 0.000 0.913 354 L HN 0.364 nan 8.230 nan 0.000 0.440 355 L N -0.660 120.525 121.223 -0.064 0.000 2.465 355 L HA -0.009 4.330 4.340 -0.002 0.000 0.224 355 L C 0.759 177.639 176.870 0.017 0.000 1.145 355 L CA -0.210 54.612 54.840 -0.030 0.000 0.834 355 L CB -0.269 41.767 42.059 -0.039 0.000 0.944 355 L HN -0.021 nan 8.230 nan 0.000 0.451 356 V N 1.207 121.154 119.914 0.056 0.000 2.540 356 V HA -0.110 4.009 4.120 -0.002 0.000 0.297 356 V C 0.580 176.697 176.094 0.040 0.000 1.024 356 V CA 0.146 62.495 62.300 0.082 0.000 1.105 356 V CB 0.736 32.620 31.823 0.102 0.000 0.938 356 V HN 0.140 nan 8.190 nan 0.000 0.482 357 D N 5.768 126.196 120.400 0.047 0.000 2.455 357 D HA 0.070 4.709 4.640 -0.002 0.000 0.234 357 D C 1.369 177.682 176.300 0.023 0.000 1.224 357 D CA -0.324 53.692 54.000 0.027 0.000 0.999 357 D CB 0.457 41.278 40.800 0.035 0.000 1.072 357 D HN 0.361 nan 8.370 nan 0.000 0.514 358 R N 2.627 123.131 120.500 0.006 0.000 2.091 358 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 358 R C 1.854 178.142 176.300 -0.020 0.000 1.136 358 R CA 1.280 57.377 56.100 -0.004 0.000 0.959 358 R CB -0.951 29.341 30.300 -0.013 0.000 0.856 358 R HN 0.472 nan 8.270 nan 0.000 0.437 359 A N 1.332 124.134 122.820 -0.031 0.000 1.865 359 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 359 A C 2.460 179.986 177.584 -0.096 0.000 1.191 359 A CA 2.122 54.125 52.037 -0.056 0.000 0.623 359 A CB -0.782 18.187 19.000 -0.052 0.000 0.826 359 A HN 0.362 nan 8.150 nan 0.000 0.444 360 A N -0.669 122.097 122.820 -0.091 0.000 1.908 360 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 360 A C 2.164 179.651 177.584 -0.161 0.000 1.181 360 A CA 1.857 53.788 52.037 -0.177 0.000 0.627 360 A CB -0.673 18.309 19.000 -0.029 0.000 0.818 360 A HN 0.713 nan 8.150 nan 0.000 0.445 361 L N 0.923 122.156 121.223 0.017 0.000 1.976 361 L HA -0.166 4.172 4.340 -0.002 0.000 0.209 361 L C 2.814 179.707 176.870 0.039 0.000 1.071 361 L CA 3.033 57.932 54.840 0.099 0.000 0.746 361 L CB -0.861 41.245 42.059 0.078 0.000 0.890 361 L HN 0.514 nan 8.230 nan 0.000 0.432 362 S N -1.002 114.688 115.700 -0.016 0.000 2.400 362 S HA -0.108 4.361 4.470 -0.002 0.000 0.232 362 S C 2.101 176.669 174.600 -0.053 0.000 1.025 362 S CA 0.861 59.045 58.200 -0.026 0.000 0.993 362 S CB -1.634 61.544 63.200 -0.037 0.000 0.808 362 S HN 0.537 nan 8.310 nan 0.000 0.478 363 G N 0.288 109.007 108.800 -0.136 0.000 2.418 363 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.217 363 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.217 363 G C 1.161 175.964 174.900 -0.162 0.000 1.158 363 G CA 0.833 45.807 45.100 -0.210 0.000 0.771 363 G HN 0.595 nan 8.290 nan 0.000 0.545 364 Y N 0.945 121.244 120.300 -0.002 0.000 2.373 364 Y HA 0.024 4.573 4.550 -0.002 0.000 0.293 364 Y C 3.078 178.977 175.900 -0.002 0.000 1.129 364 Y CA 0.913 59.013 58.100 -0.000 0.000 1.226 364 Y CB -0.334 38.128 38.460 0.004 0.000 1.000 364 Y HN 0.297 nan 8.280 nan 0.000 0.549 365 Q N -0.262 119.616 119.800 0.130 0.000 2.049 365 Q HA -0.206 4.133 4.340 -0.002 0.000 0.198 365 Q C 2.054 178.081 176.000 0.044 0.000 0.971 365 Q CA 1.516 57.361 55.803 0.071 0.000 0.833 365 Q CB -0.154 28.607 28.738 0.039 0.000 0.896 365 Q HN 0.326 nan 8.270 nan 0.000 0.434 366 E N 1.890 122.104 120.200 0.024 0.000 2.085 366 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 366 E C 0.742 177.354 176.600 0.020 0.000 0.994 366 E CA 1.786 58.191 56.400 0.009 0.000 0.801 366 E CB -0.072 29.621 29.700 -0.012 0.000 0.743 366 E HN 0.480 nan 8.360 nan 0.000 0.453 367 D N -1.282 119.139 120.400 0.036 0.000 2.336 367 D HA 0.035 4.674 4.640 -0.002 0.000 0.228 367 D C -0.598 175.736 176.300 0.056 0.000 1.120 367 D CA 0.019 54.045 54.000 0.043 0.000 0.839 367 D CB -0.971 39.858 40.800 0.049 0.000 0.932 367 D HN 0.240 nan 8.370 nan 0.000 0.509 368 N N 0.349 119.083 118.700 0.056 0.000 2.727 368 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 368 N C -1.047 174.493 175.510 0.051 0.000 1.048 368 N CA 0.751 53.829 53.050 0.047 0.000 0.714 368 N CB -0.751 37.753 38.487 0.028 0.000 0.959 368 N HN 0.297 nan 8.380 nan 0.000 0.544 369 D N -0.046 120.405 120.400 0.085 0.000 2.564 369 D HA 0.440 5.078 4.640 -0.002 0.000 0.226 369 D C 1.090 177.389 176.300 -0.002 0.000 1.149 369 D CA 0.238 54.270 54.000 0.052 0.000 0.994 369 D CB 0.201 41.078 40.800 0.129 0.000 1.029 369 D HN 0.371 nan 8.370 nan 0.000 0.517 370 A N 3.575 126.391 122.820 -0.007 0.000 1.892 370 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 370 A C 2.123 179.674 177.584 -0.055 0.000 1.188 370 A CA 1.118 53.145 52.037 -0.016 0.000 0.631 370 A CB -0.621 18.375 19.000 -0.008 0.000 0.822 370 A HN 0.608 nan 8.150 nan 0.000 0.447 371 L N -1.363 119.814 121.223 -0.076 0.000 2.012 371 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 371 L C 2.529 179.295 176.870 -0.174 0.000 1.073 371 L CA 1.965 56.746 54.840 -0.099 0.000 0.748 371 L CB -0.212 41.793 42.059 -0.089 0.000 0.891 371 L HN 0.306 nan 8.230 nan 0.000 0.431 372 M N -0.783 118.624 119.600 -0.322 0.000 2.254 372 M HA -0.074 4.404 4.480 -0.002 0.000 0.265 372 M C 2.421 178.396 176.300 -0.541 0.000 1.066 372 M CA 1.537 56.458 55.300 -0.632 0.000 1.123 372 M CB -1.490 30.304 32.600 -1.344 0.000 1.388 372 M HN 0.462 nan 8.290 nan 0.000 0.425 373 A N -0.684 121.973 122.820 -0.272 0.000 1.877 373 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 373 A C 2.379 179.973 177.584 0.018 0.000 1.186 373 A CA 2.393 54.435 52.037 0.008 0.000 0.620 373 A CB -1.196 17.848 19.000 0.073 0.000 0.822 373 A HN 0.436 nan 8.150 nan 0.000 0.443 374 T N -1.172 113.377 114.554 -0.009 0.000 2.915 374 T HA -0.078 4.271 4.350 -0.002 0.000 0.269 374 T C 1.799 176.521 174.700 0.038 0.000 1.071 374 T CA 1.474 63.598 62.100 0.039 0.000 1.132 374 T CB -0.281 68.606 68.868 0.032 0.000 0.878 374 T HN 0.401 nan 8.240 nan 0.000 0.479 375 E N 0.478 120.659 120.200 -0.031 0.000 2.208 375 E HA -0.023 4.325 4.350 -0.002 0.000 0.193 375 E C 2.327 178.935 176.600 0.013 0.000 0.988 375 E CA 0.877 57.259 56.400 -0.030 0.000 0.828 375 E CB -0.421 29.227 29.700 -0.086 0.000 0.763 375 E HN 0.496 nan 8.360 nan 0.000 0.478 376 T N 1.605 116.180 114.554 0.036 0.000 2.746 376 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 376 T C 2.087 176.868 174.700 0.134 0.000 1.039 376 T CA 0.711 62.875 62.100 0.107 0.000 1.142 376 T CB -0.107 68.877 68.868 0.193 0.000 0.866 376 T HN 0.109 nan 8.240 nan 0.000 0.444 377 L N 0.367 121.693 121.223 0.172 0.000 2.027 377 L HA -0.058 4.280 4.340 -0.002 0.000 0.206 377 L C 2.802 179.820 176.870 0.247 0.000 1.074 377 L CA 1.012 56.029 54.840 0.294 0.000 0.745 377 L CB -0.440 41.839 42.059 0.367 0.000 0.898 377 L HN 0.061 nan 8.230 nan 0.000 0.433 378 K N 0.521 121.021 120.400 0.167 0.000 2.103 378 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 378 K C 2.127 178.737 176.600 0.017 0.000 1.048 378 K CA 1.362 57.697 56.287 0.080 0.000 0.930 378 K CB -0.335 32.170 32.500 0.009 0.000 0.716 378 K HN 0.339 nan 8.250 nan 0.000 0.444 379 R N 0.020 120.531 120.500 0.017 0.000 2.120 379 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 379 R C 2.270 178.547 176.300 -0.039 0.000 1.123 379 R CA 1.241 57.332 56.100 -0.016 0.000 0.975 379 R CB -0.246 30.057 30.300 0.004 0.000 0.866 379 R HN 0.166 nan 8.270 nan 0.000 0.446 380 A N 0.249 123.066 122.820 -0.005 0.000 1.874 380 A HA -0.158 4.160 4.320 -0.002 0.000 0.214 380 A C 1.941 179.413 177.584 -0.187 0.000 1.189 380 A CA 0.739 52.759 52.037 -0.028 0.000 0.615 380 A CB -0.656 18.416 19.000 0.121 0.000 0.830 380 A HN 0.387 nan 8.150 nan 0.000 0.443 381 Y N 0.953 120.945 120.300 -0.515 0.000 2.181 381 Y HA -0.192 4.356 4.550 -0.004 0.000 0.288 381 Y C 2.403 178.063 175.900 -0.401 0.000 1.146 381 Y CA 2.052 59.669 58.100 -0.806 0.000 1.164 381 Y CB -0.284 37.598 38.460 -0.964 0.000 0.982 381 Y HN 0.233 nan 8.280 nan 0.000 0.515 382 R N -0.342 119.920 120.500 -0.397 0.000 2.148 382 R HA -0.045 4.294 4.340 -0.002 0.000 0.227 382 R C 0.524 176.628 176.300 -0.327 0.000 1.103 382 R CA 1.048 56.916 56.100 -0.387 0.000 0.983 382 R CB -0.703 29.482 30.300 -0.192 0.000 0.874 382 R HN 0.172 nan 8.270 nan 0.000 0.451 383 T N 1.931 116.326 114.554 -0.265 0.000 2.829 383 T HA -0.061 4.288 4.350 -0.002 0.000 0.293 383 T C -0.143 174.422 174.700 -0.225 0.000 0.970 383 T CA 0.122 62.100 62.100 -0.204 0.000 1.168 383 T CB 0.581 69.353 68.868 -0.159 0.000 0.911 383 T HN 0.049 nan 8.240 nan 0.000 0.535 384 D N 3.333 123.623 120.400 -0.183 0.000 2.344 384 D HA 0.095 4.734 4.640 -0.002 0.000 0.253 384 D C 1.031 177.250 176.300 -0.135 0.000 1.255 384 D CA -0.692 53.209 54.000 -0.165 0.000 0.894 384 D CB 0.472 41.194 40.800 -0.130 0.000 1.067 384 D HN 0.326 nan 8.370 nan 0.000 0.492 385 V N 1.632 121.464 119.914 -0.136 0.000 3.514 385 V HA 0.170 4.289 4.120 -0.002 0.000 0.301 385 V C 1.652 177.706 176.094 -0.067 0.000 1.346 385 V CA -0.039 62.198 62.300 -0.106 0.000 1.156 385 V CB 0.059 31.811 31.823 -0.119 0.000 1.029 385 V HN 0.321 nan 8.190 nan 0.000 0.428 386 E N 2.694 122.856 120.200 -0.063 0.000 2.070 386 E HA -0.127 4.221 4.350 -0.002 0.000 0.197 386 E C -0.158 176.446 176.600 0.006 0.000 1.004 386 E CA 2.503 58.882 56.400 -0.035 0.000 0.805 386 E CB -1.506 28.171 29.700 -0.038 0.000 0.744 386 E HN 0.494 nan 8.360 nan 0.000 0.451 387 P HA -0.147 nan 4.420 nan 0.000 0.216 387 P C 1.120 178.549 177.300 0.215 0.000 1.153 387 P CA 1.214 64.387 63.100 0.122 0.000 0.858 387 P CB -0.016 31.758 31.700 0.124 0.000 0.789 388 I N -1.575 119.088 120.570 0.156 0.000 2.286 388 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 388 I C 2.266 178.445 176.117 0.102 0.000 1.115 388 I CA 1.328 62.745 61.300 0.194 0.000 1.392 388 I CB -1.344 36.693 38.000 0.062 0.000 1.065 388 I HN -0.088 nan 8.210 nan 0.000 0.418 389 L N -0.235 121.013 121.223 0.041 0.000 2.044 389 L HA -0.133 4.205 4.340 -0.002 0.000 0.205 389 L C 2.659 179.538 176.870 0.014 0.000 1.075 389 L CA 1.353 56.202 54.840 0.015 0.000 0.747 389 L CB -0.950 41.101 42.059 -0.013 0.000 0.903 389 L HN 0.202 nan 8.230 nan 0.000 0.435 390 A N 0.050 122.879 122.820 0.015 0.000 1.933 390 A HA -0.241 4.077 4.320 -0.002 0.000 0.218 390 A C 2.186 179.755 177.584 -0.024 0.000 1.175 390 A CA 1.890 53.926 52.037 -0.001 0.000 0.628 390 A CB -0.412 18.590 19.000 0.003 0.000 0.814 390 A HN 0.378 nan 8.150 nan 0.000 0.444 391 E N 0.211 120.391 120.200 -0.033 0.000 2.152 391 E HA 0.049 4.398 4.350 -0.002 0.000 0.192 391 E C 1.901 178.448 176.600 -0.089 0.000 0.983 391 E CA 1.267 57.584 56.400 -0.139 0.000 0.818 391 E CB -0.416 29.070 29.700 -0.357 0.000 0.758 391 E HN 0.451 nan 8.360 nan 0.000 0.467 392 A N 0.676 123.484 122.820 -0.020 0.000 1.930 392 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 392 A C 2.176 179.763 177.584 0.005 0.000 1.175 392 A CA 1.374 53.414 52.037 0.004 0.000 0.627 392 A CB -0.337 18.683 19.000 0.033 0.000 0.815 392 A HN 0.181 nan 8.150 nan 0.000 0.443 393 R N -1.023 119.477 120.500 0.001 0.000 2.073 393 R HA -0.039 4.300 4.340 -0.002 0.000 0.229 393 R C 2.496 178.788 176.300 -0.014 0.000 1.120 393 R CA 1.231 57.333 56.100 0.003 0.000 0.967 393 R CB -0.305 29.994 30.300 0.000 0.000 0.862 393 R HN 0.516 nan 8.270 nan 0.000 0.436 394 R N 1.254 121.733 120.500 -0.035 0.000 2.081 394 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 394 R C 1.981 178.254 176.300 -0.046 0.000 1.131 394 R CA 1.487 57.559 56.100 -0.048 0.000 0.960 394 R CB 0.026 30.284 30.300 -0.070 0.000 0.856 394 R HN 0.144 nan 8.270 nan 0.000 0.436 395 R N -0.683 119.789 120.500 -0.047 0.000 2.236 395 R HA -0.020 4.318 4.340 -0.002 0.000 0.208 395 R C 1.346 177.641 176.300 -0.010 0.000 1.036 395 R CA 1.489 57.567 56.100 -0.036 0.000 1.001 395 R CB 0.196 30.470 30.300 -0.042 0.000 0.896 395 R HN 0.335 nan 8.270 nan 0.000 0.464 396 T N -3.718 110.838 114.554 0.003 0.000 3.134 396 T HA 0.292 4.641 4.350 -0.002 0.000 0.260 396 T C 1.104 175.814 174.700 0.017 0.000 1.027 396 T CA 0.226 62.341 62.100 0.025 0.000 0.913 396 T CB 1.158 70.060 68.868 0.056 0.000 1.046 396 T HN 0.298 nan 8.240 nan 0.000 0.553 397 G N 0.124 108.920 108.800 -0.006 0.000 2.141 397 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.231 397 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.231 397 G C 0.407 175.292 174.900 -0.025 0.000 0.984 397 G CA -0.286 44.800 45.100 -0.023 0.000 0.660 397 G HN 1.001 nan 8.290 nan 0.000 0.525 398 G N -0.639 108.153 108.800 -0.014 0.000 2.568 398 G HA2 0.864 4.823 3.960 -0.002 0.000 0.293 398 G HA3 0.864 4.823 3.960 -0.002 0.000 0.293 398 G C 0.113 175.000 174.900 -0.022 0.000 1.347 398 G CA 0.147 45.240 45.100 -0.012 0.000 1.039 398 G HN 1.515 nan 8.290 nan 0.000 0.523 399 A N -1.249 121.561 122.820 -0.016 0.000 2.324 399 A HA 0.571 4.889 4.320 -0.002 0.000 0.330 399 A C 1.115 178.691 177.584 -0.015 0.000 1.165 399 A CA -0.502 51.525 52.037 -0.016 0.000 0.813 399 A CB 1.666 20.662 19.000 -0.007 0.000 1.197 399 A HN 0.688 nan 8.150 nan 0.000 0.484 400 V N 1.149 121.053 119.914 -0.018 0.000 2.332 400 V HA -0.102 4.016 4.120 -0.002 0.000 0.248 400 V C 0.770 176.858 176.094 -0.010 0.000 1.055 400 V CA 2.386 64.676 62.300 -0.017 0.000 1.038 400 V CB -0.318 31.492 31.823 -0.020 0.000 0.651 400 V HN 0.877 nan 8.190 nan 0.000 0.450 401 D N -1.470 118.926 120.400 -0.005 0.000 2.404 401 D HA 0.247 4.886 4.640 -0.002 0.000 0.267 401 D C -1.984 174.322 176.300 0.009 0.000 1.194 401 D CA -2.006 51.995 54.000 0.001 0.000 0.910 401 D CB 1.843 42.646 40.800 0.004 0.000 1.090 401 D HN 0.063 nan 8.370 nan 0.000 0.511 402 P HA -0.175 nan 4.420 nan 0.000 0.215 402 P C 1.654 178.976 177.300 0.037 0.000 1.163 402 P CA 0.702 63.806 63.100 0.007 0.000 0.894 402 P CB 0.521 32.209 31.700 -0.021 0.000 0.791 403 V N -0.419 119.510 119.914 0.025 0.000 2.515 403 V HA -0.226 3.892 4.120 -0.002 0.000 0.250 403 V C 2.396 178.561 176.094 0.118 0.000 1.058 403 V CA 2.103 64.442 62.300 0.065 0.000 1.064 403 V CB -1.650 30.188 31.823 0.026 0.000 0.675 403 V HN 0.105 nan 8.190 nan 0.000 0.461 404 A N -0.208 122.652 122.820 0.068 0.000 1.873 404 A HA -0.197 4.122 4.320 -0.002 0.000 0.215 404 A C 2.411 180.030 177.584 0.058 0.000 1.186 404 A CA 2.374 54.444 52.037 0.055 0.000 0.616 404 A CB -0.981 18.036 19.000 0.028 0.000 0.823 404 A HN 0.478 nan 8.150 nan 0.000 0.442 405 T N -1.380 113.208 114.554 0.057 0.000 2.720 405 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 405 T C 1.793 176.535 174.700 0.070 0.000 1.037 405 T CA 1.742 63.869 62.100 0.046 0.000 1.144 405 T CB -0.457 68.431 68.868 0.034 0.000 0.864 405 T HN 0.567 nan 8.240 nan 0.000 0.444 406 Y N 2.073 122.363 120.300 -0.016 0.000 2.181 406 Y HA -0.106 4.439 4.550 -0.009 0.000 0.288 406 Y C 2.428 178.344 175.900 0.026 0.000 1.146 406 Y CA 1.255 59.349 58.100 -0.010 0.000 1.164 406 Y CB -0.134 38.307 38.460 -0.031 0.000 0.982 406 Y HN 0.011 nan 8.280 nan 0.000 0.515 407 R N -0.400 120.120 120.500 0.033 0.000 2.148 407 R HA 0.001 4.340 4.340 -0.002 0.000 0.223 407 R C 2.330 178.593 176.300 -0.063 0.000 1.088 407 R CA 0.804 56.880 56.100 -0.040 0.000 0.985 407 R CB -0.337 29.996 30.300 0.055 0.000 0.880 407 R HN 0.408 nan 8.270 nan 0.000 0.451 408 A N 0.871 123.671 122.820 -0.034 0.000 2.016 408 A HA -0.090 4.228 4.320 -0.002 0.000 0.217 408 A C 2.123 179.681 177.584 -0.043 0.000 1.162 408 A CA 1.293 53.312 52.037 -0.029 0.000 0.662 408 A CB -0.186 18.808 19.000 -0.011 0.000 0.812 408 A HN 0.360 nan 8.150 nan 0.000 0.450 409 S N -1.417 114.244 115.700 -0.064 0.000 2.436 409 S HA 0.281 4.750 4.470 -0.002 0.000 0.228 409 S C 1.605 176.168 174.600 -0.062 0.000 1.014 409 S CA 1.230 59.401 58.200 -0.048 0.000 0.950 409 S CB -0.596 62.585 63.200 -0.031 0.000 0.784 409 S HN 1.875 nan 8.310 nan 0.000 0.504 410 G N 0.393 109.120 108.800 -0.122 0.000 2.153 410 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.252 410 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.252 410 G C 0.268 175.100 174.900 -0.114 0.000 0.994 410 G CA 0.486 45.518 45.100 -0.113 0.000 0.698 410 G HN 0.642 nan 8.290 nan 0.000 0.521 411 Y N 0.963 121.086 120.300 -0.295 0.000 2.139 411 Y HA -0.256 4.290 4.550 -0.006 0.000 0.282 411 Y C 2.772 178.586 175.900 -0.143 0.000 1.179 411 Y CA 2.890 60.862 58.100 -0.213 0.000 1.161 411 Y CB -0.133 38.183 38.460 -0.240 0.000 0.970 411 Y HN 0.346 nan 8.280 nan 0.000 0.511 412 R N 0.950 121.400 120.500 -0.084 0.000 2.081 412 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 412 R C 2.258 178.508 176.300 -0.083 0.000 1.131 412 R CA 1.768 57.864 56.100 -0.006 0.000 0.960 412 R CB -1.226 29.119 30.300 0.075 0.000 0.856 412 R HN 0.413 nan 8.270 nan 0.000 0.436 413 A N 0.688 123.455 122.820 -0.090 0.000 1.972 413 A HA -0.140 4.178 4.320 -0.002 0.000 0.219 413 A C 2.258 179.779 177.584 -0.106 0.000 1.169 413 A CA 1.510 53.503 52.037 -0.075 0.000 0.635 413 A CB -0.606 18.359 19.000 -0.058 0.000 0.810 413 A HN 0.436 nan 8.150 nan 0.000 0.446 414 R N 0.270 120.671 120.500 -0.165 0.000 2.061 414 R HA -0.122 4.217 4.340 -0.002 0.000 0.230 414 R C 1.996 178.167 176.300 -0.216 0.000 1.140 414 R CA 2.334 58.321 56.100 -0.188 0.000 0.940 414 R CB -0.628 29.531 30.300 -0.235 0.000 0.839 414 R HN 0.443 nan 8.270 nan 0.000 0.429 415 V N -1.121 118.585 119.914 -0.347 0.000 2.759 415 V HA 0.028 4.147 4.120 -0.002 0.000 0.256 415 V C 2.306 178.328 176.094 -0.120 0.000 1.080 415 V CA 1.493 63.638 62.300 -0.257 0.000 1.101 415 V CB -0.960 30.666 31.823 -0.329 0.000 0.698 415 V HN 0.416 nan 8.190 nan 0.000 0.477 416 A N 0.398 123.158 122.820 -0.100 0.000 2.066 416 A HA 0.295 4.613 4.320 -0.002 0.000 0.218 416 A C 2.342 179.904 177.584 -0.037 0.000 1.157 416 A CA 1.706 53.717 52.037 -0.044 0.000 0.670 416 A CB -0.531 18.452 19.000 -0.029 0.000 0.804 416 A HN 0.818 nan 8.150 nan 0.000 0.453 417 A N -0.204 122.584 122.820 -0.053 0.000 1.997 417 A HA 0.067 4.386 4.320 -0.002 0.000 0.212 417 A C 1.766 179.330 177.584 -0.034 0.000 1.178 417 A CA 0.961 52.974 52.037 -0.039 0.000 0.698 417 A CB -0.203 18.771 19.000 -0.043 0.000 0.842 417 A HN 0.548 nan 8.150 nan 0.000 0.458 418 E N -0.090 120.081 120.200 -0.048 0.000 2.285 418 E HA -0.022 4.327 4.350 -0.002 0.000 0.194 418 E C 0.224 176.814 176.600 -0.017 0.000 0.997 418 E CA 0.320 56.700 56.400 -0.034 0.000 0.845 418 E CB 0.078 29.750 29.700 -0.047 0.000 0.782 418 E HN 0.476 nan 8.360 nan 0.000 0.491 419 R N 1.614 122.105 120.500 -0.016 0.000 2.664 419 R HA 0.320 4.659 4.340 -0.002 0.000 0.286 419 R C -2.365 173.938 176.300 0.005 0.000 0.967 419 R CA -2.060 54.041 56.100 0.002 0.000 0.933 419 R CB 0.806 31.111 30.300 0.009 0.000 1.146 419 R HN -0.051 nan 8.270 nan 0.000 0.468 420 P HA 0.107 nan 4.420 nan 0.000 0.272 420 P C -0.862 176.448 177.300 0.017 0.000 1.240 420 P CA -0.240 62.868 63.100 0.014 0.000 0.791 420 P CB 0.830 32.540 31.700 0.016 0.000 0.978 421 A N 0.000 122.830 122.820 0.017 0.000 2.254 421 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 421 A CA 0.000 52.050 52.037 0.021 0.000 0.836 421 A CB 0.000 19.013 19.000 0.021 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486