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_C DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.827 175.800 0.045 0.000 0.967 4 F CA 0.000 58.014 58.000 0.024 0.000 1.383 4 F CB 0.000 39.009 39.000 0.015 0.000 1.145 5 R N 1.195 121.799 120.500 0.173 0.000 2.105 5 R HA 0.015 4.357 4.340 0.004 0.000 0.239 5 R C 0.441 176.863 176.300 0.203 0.000 1.135 5 R CA 1.177 57.386 56.100 0.180 0.000 0.967 5 R CB -0.021 30.327 30.300 0.079 0.000 0.861 5 R HN 0.320 nan 8.270 nan 0.000 0.442 6 I N 0.745 121.411 120.570 0.159 0.000 2.378 6 I HA 0.270 4.442 4.170 0.004 0.000 0.291 6 I C 0.184 176.367 176.117 0.110 0.000 0.992 6 I CA -1.752 59.620 61.300 0.121 0.000 1.154 6 I CB 1.139 39.178 38.000 0.066 0.000 1.315 6 I HN -0.089 nan 8.210 nan 0.000 0.448 7 A N 6.013 128.873 122.820 0.068 0.000 2.546 7 A HA 0.076 4.398 4.320 0.004 0.000 0.243 7 A C 1.231 178.777 177.584 -0.062 0.000 1.063 7 A CA 0.085 52.125 52.037 0.005 0.000 0.757 7 A CB 0.157 19.158 19.000 0.002 0.000 0.991 7 A HN 0.825 nan 8.150 nan 0.000 0.503 8 Q N 1.010 120.705 119.800 -0.176 0.000 2.170 8 Q HA -0.204 4.138 4.340 0.004 0.000 0.203 8 Q C 1.240 177.166 176.000 -0.123 0.000 0.976 8 Q CA 1.535 57.211 55.803 -0.212 0.000 0.858 8 Q CB -0.129 28.378 28.738 -0.384 0.000 0.907 8 Q HN 1.006 nan 8.270 nan 0.000 0.433 9 D N 0.217 120.559 120.400 -0.097 0.000 2.178 9 D HA -0.127 4.515 4.640 0.004 0.000 0.201 9 D C 1.767 178.040 176.300 -0.045 0.000 0.980 9 D CA 0.872 54.834 54.000 -0.064 0.000 0.842 9 D CB -0.401 40.368 40.800 -0.051 0.000 0.948 9 D HN 0.082 nan 8.370 nan 0.000 0.472 10 V N 0.546 120.437 119.914 -0.037 0.000 2.283 10 V HA -0.185 3.937 4.120 0.004 0.000 0.243 10 V C 2.885 178.968 176.094 -0.020 0.000 1.039 10 V CA 1.264 63.550 62.300 -0.022 0.000 1.016 10 V CB -0.308 31.509 31.823 -0.011 0.000 0.650 10 V HN 0.122 nan 8.190 nan 0.000 0.449 11 V N 0.468 120.367 119.914 -0.024 0.000 2.332 11 V HA -0.278 3.845 4.120 0.004 0.000 0.248 11 V C 2.686 178.764 176.094 -0.026 0.000 1.055 11 V CA 2.069 64.359 62.300 -0.018 0.000 1.038 11 V CB -1.209 30.602 31.823 -0.019 0.000 0.651 11 V HN 0.556 nan 8.190 nan 0.000 0.450 12 A N 0.158 122.954 122.820 -0.040 0.000 1.858 12 A HA -0.260 4.062 4.320 0.004 0.000 0.216 12 A C 2.426 179.992 177.584 -0.029 0.000 1.190 12 A CA 2.104 54.118 52.037 -0.040 0.000 0.617 12 A CB -0.612 18.357 19.000 -0.051 0.000 0.827 12 A HN 0.483 nan 8.150 nan 0.000 0.443 13 R N -0.552 119.931 120.500 -0.027 0.000 2.083 13 R HA -0.176 4.166 4.340 0.004 0.000 0.237 13 R C 1.920 178.211 176.300 -0.015 0.000 1.137 13 R CA 1.800 57.887 56.100 -0.021 0.000 0.951 13 R CB -0.245 30.043 30.300 -0.019 0.000 0.851 13 R HN 0.458 nan 8.270 nan 0.000 0.434 14 E N 0.505 120.697 120.200 -0.012 0.000 2.110 14 E HA -0.145 4.207 4.350 0.004 0.000 0.193 14 E C 1.732 178.328 176.600 -0.008 0.000 0.988 14 E CA 0.963 57.359 56.400 -0.006 0.000 0.804 14 E CB -0.362 29.338 29.700 0.001 0.000 0.745 14 E HN 0.387 nan 8.360 nan 0.000 0.458 15 N N 1.392 120.085 118.700 -0.012 0.000 2.084 15 N HA -0.121 4.621 4.740 0.004 0.000 0.190 15 N C 1.354 176.854 175.510 -0.017 0.000 1.030 15 N CA 1.072 54.113 53.050 -0.015 0.000 0.849 15 N CB -0.345 38.130 38.487 -0.020 0.000 1.012 15 N HN 0.171 nan 8.380 nan 0.000 0.423 16 D N 0.403 120.792 120.400 -0.019 0.000 2.144 16 D HA -0.152 4.490 4.640 0.004 0.000 0.199 16 D C 1.887 178.178 176.300 -0.015 0.000 0.984 16 D CA 0.583 54.572 54.000 -0.019 0.000 0.834 16 D CB -0.128 40.660 40.800 -0.019 0.000 0.955 16 D HN 0.302 nan 8.370 nan 0.000 0.465 17 R N 0.828 121.321 120.500 -0.012 0.000 2.127 17 R HA -0.080 4.262 4.340 0.004 0.000 0.238 17 R C 1.435 177.730 176.300 -0.008 0.000 1.134 17 R CA 1.116 57.210 56.100 -0.009 0.000 0.975 17 R CB 0.151 30.446 30.300 -0.007 0.000 0.865 17 R HN 0.107 nan 8.270 nan 0.000 0.447 18 R N -0.980 119.515 120.500 -0.008 0.000 2.397 18 R HA 0.234 4.576 4.340 0.004 0.000 0.241 18 R C 1.721 178.015 176.300 -0.010 0.000 0.914 18 R CA 0.321 56.417 56.100 -0.007 0.000 1.071 18 R CB 0.593 30.891 30.300 -0.004 0.000 1.116 18 R HN 0.132 nan 8.270 nan 0.000 0.524 19 A N 0.998 123.809 122.820 -0.015 0.000 1.892 19 A HA -0.246 4.076 4.320 0.004 0.000 0.218 19 A C 2.172 179.747 177.584 -0.015 0.000 1.188 19 A CA 2.164 54.188 52.037 -0.020 0.000 0.631 19 A CB -0.660 18.326 19.000 -0.023 0.000 0.822 19 A HN 0.289 nan 8.150 nan 0.000 0.447 20 S N -0.623 115.071 115.700 -0.010 0.000 2.353 20 S HA -0.085 4.387 4.470 0.004 0.000 0.222 20 S C 2.211 176.812 174.600 0.001 0.000 1.035 20 S CA 1.797 59.994 58.200 -0.005 0.000 1.025 20 S CB -0.547 62.650 63.200 -0.005 0.000 0.902 20 S HN 0.879 nan 8.310 nan 0.000 0.440 21 A N 1.328 124.148 122.820 0.001 0.000 1.902 21 A HA -0.012 4.310 4.320 0.004 0.000 0.217 21 A C 2.173 179.766 177.584 0.015 0.000 1.181 21 A CA 1.700 53.740 52.037 0.006 0.000 0.623 21 A CB -0.945 18.056 19.000 0.002 0.000 0.818 21 A HN 0.589 nan 8.150 nan 0.000 0.443 22 L N 0.019 121.249 121.223 0.013 0.000 2.042 22 L HA -0.165 4.177 4.340 0.004 0.000 0.210 22 L C 2.254 179.154 176.870 0.050 0.000 1.076 22 L CA 2.733 57.590 54.840 0.027 0.000 0.749 22 L CB -0.597 41.461 42.059 -0.001 0.000 0.893 22 L HN 0.448 nan 8.230 nan 0.000 0.432 23 K N -0.825 119.588 120.400 0.021 0.000 2.009 23 K HA -0.204 4.119 4.320 0.004 0.000 0.210 23 K C 2.004 178.644 176.600 0.067 0.000 1.049 23 K CA 1.700 58.006 56.287 0.033 0.000 0.929 23 K CB -0.089 32.414 32.500 0.006 0.000 0.714 23 K HN 0.366 nan 8.250 nan 0.000 0.440 24 E N 1.135 121.360 120.200 0.041 0.000 2.058 24 E HA -0.194 4.158 4.350 0.004 0.000 0.194 24 E C 1.802 178.426 176.600 0.040 0.000 0.997 24 E CA 1.293 57.713 56.400 0.033 0.000 0.801 24 E CB -0.334 29.375 29.700 0.015 0.000 0.746 24 E HN 0.430 nan 8.360 nan 0.000 0.450 25 D N -0.288 120.139 120.400 0.044 0.000 2.144 25 D HA -0.141 4.501 4.640 0.004 0.000 0.200 25 D C 1.923 178.253 176.300 0.050 0.000 0.978 25 D CA 0.708 54.727 54.000 0.031 0.000 0.833 25 D CB -0.347 40.468 40.800 0.024 0.000 0.961 25 D HN 0.219 nan 8.370 nan 0.000 0.470 26 Y N 1.908 122.192 120.300 -0.027 0.000 2.220 26 Y HA -0.098 4.455 4.550 0.004 0.000 0.291 26 Y C 2.083 177.968 175.900 -0.025 0.000 1.129 26 Y CA 1.414 59.498 58.100 -0.027 0.000 1.161 26 Y CB 0.128 38.575 38.460 -0.023 0.000 0.997 26 Y HN -0.077 nan 8.280 nan 0.000 0.522 27 E N -0.109 120.200 120.200 0.183 0.000 2.106 27 E HA -0.154 4.199 4.350 0.004 0.000 0.192 27 E C 2.345 178.938 176.600 -0.012 0.000 0.984 27 E CA 0.799 57.256 56.400 0.094 0.000 0.806 27 E CB -0.265 29.494 29.700 0.097 0.000 0.750 27 E HN 0.549 nan 8.360 nan 0.000 0.458 28 A N 1.642 124.452 122.820 -0.017 0.000 1.858 28 A HA -0.181 4.141 4.320 0.004 0.000 0.216 28 A C 2.224 179.759 177.584 -0.082 0.000 1.190 28 A CA 1.188 53.200 52.037 -0.041 0.000 0.617 28 A CB -0.677 18.304 19.000 -0.032 0.000 0.827 28 A HN 0.238 nan 8.150 nan 0.000 0.443 29 L N 0.254 121.404 121.223 -0.121 0.000 2.079 29 L HA -0.062 4.280 4.340 0.004 0.000 0.210 29 L C 2.354 179.101 176.870 -0.206 0.000 1.081 29 L CA 2.373 57.111 54.840 -0.169 0.000 0.752 29 L CB -0.983 40.946 42.059 -0.217 0.000 0.896 29 L HN 0.313 nan 8.230 nan 0.000 0.433 30 G N -1.127 107.516 108.800 -0.262 0.000 2.418 30 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 30 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 30 G C 1.592 176.419 174.900 -0.121 0.000 1.158 30 G CA 0.814 45.774 45.100 -0.232 0.000 0.771 30 G HN 0.645 nan 8.290 nan 0.000 0.545 31 A N 1.156 123.924 122.820 -0.087 0.000 1.898 31 A HA -0.109 4.213 4.320 0.004 0.000 0.216 31 A C 2.224 179.772 177.584 -0.060 0.000 1.181 31 A CA 1.863 53.867 52.037 -0.056 0.000 0.620 31 A CB -0.605 18.371 19.000 -0.040 0.000 0.819 31 A HN 0.439 nan 8.150 nan 0.000 0.442 32 N N 0.378 119.035 118.700 -0.072 0.000 2.166 32 N HA -0.119 4.623 4.740 0.004 0.000 0.186 32 N C 1.684 177.153 175.510 -0.069 0.000 1.019 32 N CA 1.514 54.524 53.050 -0.067 0.000 0.856 32 N CB -0.250 38.191 38.487 -0.077 0.000 0.993 32 N HN 0.520 nan 8.380 nan 0.000 0.426 33 L N 0.503 121.674 121.223 -0.087 0.000 2.109 33 L HA -0.021 4.321 4.340 0.004 0.000 0.207 33 L C 2.676 179.510 176.870 -0.060 0.000 1.086 33 L CA 0.909 55.700 54.840 -0.081 0.000 0.760 33 L CB -0.461 41.532 42.059 -0.110 0.000 0.910 33 L HN 0.147 nan 8.230 nan 0.000 0.437 34 A N 0.233 123.019 122.820 -0.057 0.000 1.902 34 A HA -0.200 4.122 4.320 0.004 0.000 0.217 34 A C 2.327 179.892 177.584 -0.032 0.000 1.181 34 A CA 1.330 53.343 52.037 -0.040 0.000 0.623 34 A CB -0.463 18.516 19.000 -0.035 0.000 0.818 34 A HN 0.304 nan 8.150 nan 0.000 0.443 35 R N -0.935 119.545 120.500 -0.033 0.000 2.241 35 R HA -0.010 4.332 4.340 0.004 0.000 0.224 35 R C 1.714 178.000 176.300 -0.024 0.000 1.101 35 R CA 0.985 57.069 56.100 -0.027 0.000 0.995 35 R CB -0.149 30.134 30.300 -0.028 0.000 0.870 35 R HN 0.417 nan 8.270 nan 0.000 0.463 36 R N -0.554 119.929 120.500 -0.029 0.000 2.334 36 R HA 0.073 4.416 4.340 0.004 0.000 0.216 36 R C 0.588 176.876 176.300 -0.020 0.000 0.905 36 R CA 0.508 56.594 56.100 -0.023 0.000 1.064 36 R CB 0.871 31.154 30.300 -0.029 0.000 1.046 36 R HN 0.329 nan 8.270 nan 0.000 0.508 37 G N 1.083 109.869 108.800 -0.022 0.000 2.160 37 G HA2 -0.229 3.733 3.960 0.004 0.000 0.244 37 G HA3 -0.229 3.733 3.960 0.004 0.000 0.244 37 G C -0.166 174.720 174.900 -0.024 0.000 1.022 37 G CA 0.088 45.176 45.100 -0.020 0.000 0.741 37 G HN 0.143 nan 8.290 nan 0.000 0.508 38 V N 0.424 120.319 119.914 -0.032 0.000 2.487 38 V HA 0.516 4.638 4.120 0.004 0.000 0.298 38 V C -0.243 175.824 176.094 -0.044 0.000 1.028 38 V CA -0.618 61.659 62.300 -0.039 0.000 0.860 38 V CB 1.963 33.757 31.823 -0.048 0.000 0.991 38 V HN 0.364 nan 8.190 nan 0.000 0.427 39 D N 3.659 124.038 120.400 -0.036 0.000 2.365 39 D HA 0.167 4.809 4.640 0.004 0.000 0.237 39 D C 0.874 177.151 176.300 -0.039 0.000 1.190 39 D CA -0.356 53.626 54.000 -0.030 0.000 0.867 39 D CB 1.134 41.926 40.800 -0.014 0.000 1.050 39 D HN 0.392 nan 8.370 nan 0.000 0.491 40 I N 3.848 124.380 120.570 -0.063 0.000 2.194 40 I HA -0.218 3.955 4.170 0.004 0.000 0.246 40 I C 1.854 177.965 176.117 -0.009 0.000 1.093 40 I CA 1.617 62.862 61.300 -0.092 0.000 1.355 40 I CB -0.299 37.565 38.000 -0.226 0.000 1.046 40 I HN 0.566 nan 8.210 nan 0.000 0.413 41 E N 0.982 121.207 120.200 0.043 0.000 2.130 41 E HA -0.222 4.130 4.350 0.004 0.000 0.196 41 E C 2.113 178.740 176.600 0.045 0.000 0.998 41 E CA 1.813 58.263 56.400 0.083 0.000 0.806 41 E CB -0.566 29.176 29.700 0.070 0.000 0.738 41 E HN 0.558 nan 8.360 nan 0.000 0.459 42 A N -0.129 122.701 122.820 0.017 0.000 1.972 42 A HA -0.103 4.219 4.320 0.004 0.000 0.219 42 A C 2.446 180.026 177.584 -0.006 0.000 1.169 42 A CA 1.540 53.581 52.037 0.006 0.000 0.635 42 A CB -0.518 18.479 19.000 -0.005 0.000 0.810 42 A HN 0.204 nan 8.150 nan 0.000 0.446 43 V N -0.547 119.352 119.914 -0.024 0.000 2.283 43 V HA -0.192 3.931 4.120 0.004 0.000 0.243 43 V C 2.700 178.783 176.094 -0.019 0.000 1.039 43 V CA 2.366 64.632 62.300 -0.056 0.000 1.016 43 V CB -1.415 30.355 31.823 -0.088 0.000 0.650 43 V HN 0.564 nan 8.190 nan 0.000 0.449 44 T N 0.908 115.479 114.554 0.029 0.000 2.699 44 T HA -0.233 4.119 4.350 0.004 0.000 0.268 44 T C 2.039 176.771 174.700 0.054 0.000 1.036 44 T CA 1.825 63.967 62.100 0.070 0.000 1.147 44 T CB -0.509 68.447 68.868 0.147 0.000 0.862 44 T HN 0.567 nan 8.240 nan 0.000 0.446 45 A N 1.367 124.215 122.820 0.047 0.000 1.972 45 A HA -0.098 4.224 4.320 0.004 0.000 0.219 45 A C 2.276 179.887 177.584 0.045 0.000 1.169 45 A CA 1.333 53.395 52.037 0.042 0.000 0.635 45 A CB -0.317 18.705 19.000 0.037 0.000 0.810 45 A HN 0.439 nan 8.150 nan 0.000 0.446 46 K N -0.660 119.770 120.400 0.050 0.000 2.137 46 K HA 0.053 4.375 4.320 0.004 0.000 0.202 46 K C 1.850 178.555 176.600 0.175 0.000 1.052 46 K CA 0.989 57.334 56.287 0.097 0.000 0.961 46 K CB -0.189 32.357 32.500 0.077 0.000 0.741 46 K HN 0.298 nan 8.250 nan 0.000 0.452 47 V N 2.941 122.932 119.914 0.130 0.000 2.343 47 V HA -0.247 3.876 4.120 0.004 0.000 0.247 47 V C 2.230 178.378 176.094 0.090 0.000 1.051 47 V CA 2.131 64.530 62.300 0.165 0.000 1.036 47 V CB -0.636 31.226 31.823 0.065 0.000 0.654 47 V HN 0.477 nan 8.190 nan 0.000 0.451 48 E N 0.418 120.645 120.200 0.046 0.000 2.472 48 E HA -0.200 4.152 4.350 0.004 0.000 0.200 48 E C 1.590 178.147 176.600 -0.073 0.000 1.046 48 E CA 0.970 57.385 56.400 0.024 0.000 0.871 48 E CB -0.190 29.538 29.700 0.047 0.000 0.806 48 E HN 0.538 nan 8.360 nan 0.000 0.533 49 K N 0.111 120.401 120.400 -0.183 0.000 2.373 49 K HA 0.156 4.478 4.320 0.004 0.000 0.202 49 K C -0.618 175.367 176.600 -1.024 0.000 1.025 49 K CA -0.434 55.534 56.287 -0.531 0.000 1.115 49 K CB 0.331 32.709 32.500 -0.204 0.000 0.858 49 K HN 0.039 nan 8.250 nan 0.000 0.525 50 F N 1.540 121.024 119.950 -0.776 0.000 2.421 50 F HA 0.322 4.851 4.527 0.004 0.000 0.358 50 F C -0.728 174.672 175.800 -0.666 0.000 1.115 50 F CA -0.924 56.637 58.000 -0.731 0.000 1.160 50 F CB 0.315 38.895 39.000 -0.700 0.000 1.123 50 F HN -0.213 nan 8.300 nan 0.000 0.508 51 F N 5.366 124.827 119.950 -0.815 0.000 2.522 51 F HA 0.660 5.189 4.527 0.004 0.000 0.324 51 F C -0.496 174.959 175.800 -0.574 0.000 1.077 51 F CA -1.418 56.278 58.000 -0.507 0.000 0.944 51 F CB 1.549 40.371 39.000 -0.298 0.000 1.175 51 F HN 0.217 nan 8.300 nan 0.000 0.468 52 V N 2.180 122.054 119.914 -0.065 0.000 2.709 52 V HA 0.858 4.980 4.120 0.004 0.000 0.308 52 V C -0.624 175.473 176.094 0.005 0.000 1.062 52 V CA -0.779 61.516 62.300 -0.007 0.000 0.901 52 V CB 1.528 33.374 31.823 0.038 0.000 1.003 52 V HN 1.024 nan 8.190 nan 0.000 0.425 53 A N 5.684 128.514 122.820 0.017 0.000 2.388 53 A HA 0.680 5.003 4.320 0.004 0.000 0.257 53 A C -0.144 177.401 177.584 -0.066 0.000 1.095 53 A CA 0.074 52.091 52.037 -0.034 0.000 0.791 53 A CB 0.818 19.808 19.000 -0.016 0.000 1.029 53 A HN 1.766 nan 8.150 nan 0.000 0.489 54 V N 0.423 120.268 119.914 -0.114 0.000 2.483 54 V HA 0.673 4.795 4.120 0.004 0.000 0.295 54 V C -2.579 173.360 176.094 -0.258 0.000 1.035 54 V CA -2.460 59.741 62.300 -0.166 0.000 0.896 54 V CB 1.436 33.169 31.823 -0.149 0.000 0.986 54 V HN 0.776 nan 8.190 nan 0.000 0.447 55 P HA 0.191 nan 4.420 nan 0.000 0.281 55 P C 0.869 177.799 177.300 -0.618 0.000 1.252 55 P CA 0.023 62.550 63.100 -0.954 0.000 0.778 55 P CB 1.733 32.391 31.700 -1.736 0.000 0.895 56 S N 2.739 118.295 115.700 -0.239 0.000 2.399 56 S HA -0.171 4.301 4.470 0.004 0.000 0.231 56 S C 1.366 176.054 174.600 0.146 0.000 1.022 56 S CA 0.597 58.836 58.200 0.064 0.000 0.983 56 S CB -1.356 62.012 63.200 0.280 0.000 0.803 56 S HN 0.709 nan 8.310 nan 0.000 0.480 57 W N 1.583 123.014 121.300 0.217 0.000 3.377 57 W HA 0.646 5.308 4.660 0.003 0.000 0.277 57 W C 1.386 177.980 176.519 0.125 0.000 1.311 57 W CA -0.447 56.996 57.345 0.164 0.000 1.703 57 W CB -0.543 29.097 29.460 0.300 0.000 1.095 57 W HN 0.193 nan 8.180 nan 0.000 0.715 58 G N 0.872 109.550 108.800 -0.204 0.000 2.921 58 G HA2 0.002 3.964 3.960 0.004 0.000 0.213 58 G HA3 0.002 3.964 3.960 0.004 0.000 0.213 58 G C 1.010 175.943 174.900 0.055 0.000 1.143 58 G CA 0.624 45.682 45.100 -0.070 0.000 0.764 58 G HN 0.399 nan 8.290 nan 0.000 0.542 59 V N -1.494 118.423 119.914 0.004 0.000 3.623 59 V HA 0.478 4.600 4.120 0.004 0.000 0.271 59 V C 1.037 177.161 176.094 0.050 0.000 1.248 59 V CA 0.106 62.405 62.300 -0.001 0.000 1.156 59 V CB -0.367 31.455 31.823 -0.002 0.000 0.870 59 V HN 0.178 nan 8.190 nan 0.000 0.453 60 G N -0.088 108.760 108.800 0.082 0.000 2.417 60 G HA2 0.510 4.472 3.960 0.004 0.000 0.334 60 G HA3 0.510 4.472 3.960 0.004 0.000 0.334 60 G C -0.353 174.613 174.900 0.109 0.000 1.150 60 G CA -0.463 44.685 45.100 0.080 0.000 0.923 60 G HN 0.178 nan 8.290 nan 0.000 0.485 61 T N 0.935 115.549 114.554 0.099 0.000 2.888 61 T HA 0.444 4.796 4.350 0.004 0.000 0.301 61 T C 1.026 175.786 174.700 0.100 0.000 1.001 61 T CA 0.518 62.691 62.100 0.122 0.000 1.147 61 T CB 1.130 70.068 68.868 0.117 0.000 0.931 61 T HN 0.706 nan 8.240 nan 0.000 0.541 62 G N 1.130 109.998 108.800 0.113 0.000 2.537 62 G HA2 0.740 4.702 3.960 0.004 0.000 0.297 62 G HA3 0.740 4.702 3.960 0.004 0.000 0.297 62 G C -0.057 174.888 174.900 0.075 0.000 1.310 62 G CA -0.391 44.756 45.100 0.078 0.000 1.027 62 G HN 0.987 nan 8.290 nan 0.000 0.505 63 G N -2.058 106.775 108.800 0.055 0.000 2.645 63 G HA2 0.679 4.641 3.960 0.004 0.000 0.292 63 G HA3 0.679 4.641 3.960 0.004 0.000 0.292 63 G C -0.382 174.552 174.900 0.058 0.000 1.415 63 G CA 0.388 45.520 45.100 0.053 0.000 0.785 63 G HN 1.095 nan 8.290 nan 0.000 0.483 64 T N -2.807 111.790 114.554 0.072 0.000 2.889 64 T HA 0.451 4.804 4.350 0.004 0.000 0.278 64 T C 1.372 176.071 174.700 -0.001 0.000 0.995 64 T CA -0.232 61.915 62.100 0.079 0.000 0.966 64 T CB 1.549 70.534 68.868 0.196 0.000 1.237 64 T HN 0.771 nan 8.240 nan 0.000 0.591 65 R N -0.742 119.693 120.500 -0.108 0.000 2.307 65 R HA 0.203 4.545 4.340 0.004 0.000 0.199 65 R C 0.999 177.108 176.300 -0.318 0.000 1.000 65 R CA 0.673 56.635 56.100 -0.231 0.000 1.023 65 R CB -0.581 29.522 30.300 -0.329 0.000 0.908 65 R HN 0.477 nan 8.270 nan 0.000 0.473 66 F N 0.955 120.913 119.950 0.014 0.000 2.374 66 F HA 0.416 4.945 4.527 0.003 0.000 0.291 66 F C 1.109 176.882 175.800 -0.044 0.000 1.084 66 F CA 0.474 58.478 58.000 0.006 0.000 1.413 66 F CB 0.376 39.398 39.000 0.038 0.000 1.099 66 F HN 0.196 nan 8.300 nan 0.000 0.534 67 A N -0.480 122.380 122.820 0.067 0.000 2.544 67 A HA 0.678 5.000 4.320 0.004 0.000 0.291 67 A C -1.250 176.138 177.584 -0.326 0.000 1.055 67 A CA -0.821 51.085 52.037 -0.218 0.000 0.651 67 A CB 1.140 19.886 19.000 -0.424 0.000 1.296 67 A HN 0.047 nan 8.150 nan 0.000 0.431 68 R N 0.041 120.207 120.500 -0.557 0.000 2.564 68 R HA 0.675 5.017 4.340 0.004 0.000 0.284 68 R C -2.221 173.742 176.300 -0.563 0.000 1.031 68 R CA -0.475 55.406 56.100 -0.365 0.000 0.904 68 R CB 0.999 31.205 30.300 -0.157 0.000 1.199 68 R HN 0.606 nan 8.270 nan 0.000 0.443 69 F N 5.559 125.542 119.950 0.054 0.000 2.453 69 F HA 0.356 4.885 4.527 0.003 0.000 0.358 69 F C -1.668 174.161 175.800 0.048 0.000 1.129 69 F CA -1.852 56.177 58.000 0.049 0.000 1.200 69 F CB 1.155 40.185 39.000 0.050 0.000 1.431 69 F HN 0.283 nan 8.300 nan 0.000 0.503 70 P HA 0.200 nan 4.420 nan 0.000 0.269 70 P C 0.293 177.666 177.300 0.122 0.000 1.215 70 P CA 0.066 63.234 63.100 0.113 0.000 0.780 70 P CB 1.416 33.156 31.700 0.066 0.000 0.898 71 G N 0.671 109.533 108.800 0.103 0.000 2.702 71 G HA2 0.545 4.507 3.960 0.004 0.000 0.254 71 G HA3 0.545 4.507 3.960 0.004 0.000 0.254 71 G C -0.348 174.596 174.900 0.073 0.000 1.380 71 G CA -0.406 44.749 45.100 0.092 0.000 1.042 71 G HN 0.668 nan 8.290 nan 0.000 0.557 72 T N -3.434 111.159 114.554 0.065 0.000 2.913 72 T HA 0.459 4.811 4.350 0.004 0.000 0.287 72 T C 1.155 175.885 174.700 0.049 0.000 1.008 72 T CA 0.725 62.854 62.100 0.048 0.000 1.067 72 T CB 1.098 69.987 68.868 0.036 0.000 0.996 72 T HN 2.194 nan 8.240 nan 0.000 0.513 73 G N 1.329 110.148 108.800 0.032 0.000 2.273 73 G HA2 -0.193 3.769 3.960 0.004 0.000 0.280 73 G HA3 -0.193 3.769 3.960 0.004 0.000 0.280 73 G C -0.113 174.817 174.900 0.050 0.000 1.047 73 G CA -0.224 44.892 45.100 0.027 0.000 0.869 73 G HN 0.882 nan 8.290 nan 0.000 0.502 74 E N 1.077 121.307 120.200 0.050 0.000 2.366 74 E HA 0.178 4.530 4.350 0.004 0.000 0.266 74 E C -1.667 174.966 176.600 0.055 0.000 1.015 74 E CA -1.431 55.002 56.400 0.055 0.000 0.906 74 E CB 0.676 30.403 29.700 0.045 0.000 0.979 74 E HN 0.352 nan 8.360 nan 0.000 0.443 75 P HA -0.016 nan 4.420 nan 0.000 0.264 75 P C 0.314 177.652 177.300 0.064 0.000 1.183 75 P CA 0.263 63.408 63.100 0.075 0.000 0.763 75 P CB 0.687 32.438 31.700 0.086 0.000 0.807 76 R N 1.915 122.459 120.500 0.074 0.000 2.075 76 R HA 0.145 4.487 4.340 0.004 0.000 0.226 76 R C 1.453 177.803 176.300 0.083 0.000 1.114 76 R CA 1.329 57.471 56.100 0.071 0.000 0.972 76 R CB -0.146 30.199 30.300 0.076 0.000 0.869 76 R HN 0.634 nan 8.270 nan 0.000 0.437 77 G N -0.700 108.168 108.800 0.113 0.000 2.815 77 G HA2 0.201 4.163 3.960 0.004 0.000 0.305 77 G HA3 0.201 4.163 3.960 0.004 0.000 0.305 77 G C 0.029 174.990 174.900 0.103 0.000 1.277 77 G CA -0.679 44.494 45.100 0.121 0.000 0.795 77 G HN 0.067 nan 8.290 nan 0.000 0.528 78 I N -0.671 119.924 120.570 0.042 0.000 2.394 78 I HA 0.001 4.174 4.170 0.004 0.000 0.251 78 I C 2.107 178.142 176.117 -0.138 0.000 1.136 78 I CA 1.332 62.590 61.300 -0.071 0.000 1.425 78 I CB -0.086 37.792 38.000 -0.204 0.000 1.079 78 I HN 0.374 nan 8.210 nan 0.000 0.425 79 F N 1.099 121.117 119.950 0.114 0.000 2.186 79 F HA -0.187 4.342 4.527 0.004 0.000 0.299 79 F C 2.192 178.047 175.800 0.092 0.000 1.090 79 F CA 1.263 59.323 58.000 0.101 0.000 1.307 79 F CB -0.690 38.359 39.000 0.083 0.000 1.019 79 F HN 0.124 nan 8.300 nan 0.000 0.489 80 D N 0.240 120.782 120.400 0.236 0.000 2.117 80 D HA -0.111 4.531 4.640 0.004 0.000 0.198 80 D C 2.123 178.508 176.300 0.142 0.000 0.982 80 D CA 1.062 55.165 54.000 0.172 0.000 0.828 80 D CB -0.258 40.624 40.800 0.138 0.000 0.967 80 D HN 0.211 nan 8.370 nan 0.000 0.464 81 K N 0.256 120.724 120.400 0.112 0.000 2.063 81 K HA -0.075 4.248 4.320 0.004 0.000 0.208 81 K C 2.296 178.935 176.600 0.064 0.000 1.048 81 K CA 0.642 56.980 56.287 0.086 0.000 0.928 81 K CB -0.153 32.398 32.500 0.086 0.000 0.713 81 K HN 0.139 nan 8.250 nan 0.000 0.442 82 L N 1.050 122.311 121.223 0.062 0.000 2.046 82 L HA -0.237 4.105 4.340 0.004 0.000 0.208 82 L C 1.913 178.811 176.870 0.046 0.000 1.077 82 L CA 1.149 56.011 54.840 0.037 0.000 0.747 82 L CB -0.512 41.581 42.059 0.057 0.000 0.896 82 L HN 0.180 nan 8.230 nan 0.000 0.432 83 D N 0.118 120.580 120.400 0.104 0.000 2.116 83 D HA -0.202 4.440 4.640 0.004 0.000 0.193 83 D C 1.817 178.183 176.300 0.111 0.000 0.998 83 D CA 1.345 55.421 54.000 0.126 0.000 0.836 83 D CB -0.226 40.685 40.800 0.186 0.000 0.951 83 D HN 0.291 nan 8.370 nan 0.000 0.449 84 D N -0.508 119.963 120.400 0.119 0.000 2.117 84 D HA -0.085 4.557 4.640 0.004 0.000 0.198 84 D C 2.190 178.465 176.300 -0.042 0.000 0.982 84 D CA 0.495 54.539 54.000 0.074 0.000 0.828 84 D CB -0.527 40.337 40.800 0.107 0.000 0.967 84 D HN 0.237 nan 8.370 nan 0.000 0.464 85 C N 1.130 120.405 119.300 -0.042 0.000 2.422 85 C HA -0.019 4.443 4.460 0.004 0.000 0.279 85 C C 2.873 177.800 174.990 -0.105 0.000 1.305 85 C CA 0.606 59.570 59.018 -0.090 0.000 1.757 85 C CB -0.994 26.688 27.740 -0.096 0.000 1.962 85 C HN 0.353 nan 8.230 nan 0.000 0.499 86 A N 0.250 123.020 122.820 -0.083 0.000 1.933 86 A HA -0.100 4.222 4.320 0.004 0.000 0.218 86 A C 2.269 179.792 177.584 -0.101 0.000 1.175 86 A CA 2.037 54.020 52.037 -0.089 0.000 0.628 86 A CB -0.612 18.355 19.000 -0.055 0.000 0.814 86 A HN 0.383 nan 8.150 nan 0.000 0.444 87 V N 0.214 120.042 119.914 -0.143 0.000 2.358 87 V HA -0.258 3.864 4.120 0.004 0.000 0.246 87 V C 2.407 178.413 176.094 -0.148 0.000 1.047 87 V CA 1.992 64.174 62.300 -0.197 0.000 1.035 87 V CB -0.670 30.904 31.823 -0.415 0.000 0.658 87 V HN 0.588 nan 8.190 nan 0.000 0.452 88 I N -0.015 120.460 120.570 -0.157 0.000 2.179 88 I HA -0.299 3.873 4.170 0.004 0.000 0.242 88 I C 2.645 178.702 176.117 -0.100 0.000 1.088 88 I CA 1.881 63.095 61.300 -0.143 0.000 1.357 88 I CB -0.449 37.462 38.000 -0.149 0.000 1.051 88 I HN 0.355 nan 8.210 nan 0.000 0.409 89 Q N 1.376 121.117 119.800 -0.099 0.000 2.020 89 Q HA -0.287 4.055 4.340 0.004 0.000 0.202 89 Q C 2.182 178.151 176.000 -0.052 0.000 0.982 89 Q CA 2.039 57.791 55.803 -0.085 0.000 0.838 89 Q CB -0.498 28.169 28.738 -0.118 0.000 0.899 89 Q HN 0.490 nan 8.270 nan 0.000 0.423 90 Q N -0.584 119.190 119.800 -0.044 0.000 2.112 90 Q HA -0.187 4.156 4.340 0.004 0.000 0.206 90 Q C 1.965 177.973 176.000 0.014 0.000 0.987 90 Q CA 1.928 57.733 55.803 0.004 0.000 0.858 90 Q CB -0.141 28.617 28.738 0.034 0.000 0.905 90 Q HN 0.557 nan 8.270 nan 0.000 0.420 91 L N -0.469 120.750 121.223 -0.008 0.000 2.162 91 L HA -0.043 4.299 4.340 0.004 0.000 0.205 91 L C 2.578 179.447 176.870 -0.002 0.000 1.086 91 L CA 1.464 56.304 54.840 -0.001 0.000 0.778 91 L CB -0.345 41.709 42.059 -0.008 0.000 0.928 91 L HN 0.401 nan 8.230 nan 0.000 0.446 92 T N -4.992 109.554 114.554 -0.013 0.000 3.040 92 T HA 0.050 4.402 4.350 0.004 0.000 0.252 92 T C 1.151 175.870 174.700 0.032 0.000 1.064 92 T CA -0.337 61.764 62.100 0.002 0.000 1.110 92 T CB 0.212 69.073 68.868 -0.012 0.000 0.921 92 T HN 0.088 nan 8.240 nan 0.000 0.480 93 R N 0.387 120.904 120.500 0.028 0.000 3.863 93 R HA -0.159 4.183 4.340 0.004 0.000 0.313 93 R C 0.885 177.271 176.300 0.143 0.000 1.202 93 R CA 0.879 57.014 56.100 0.059 0.000 0.852 93 R CB -2.404 27.943 30.300 0.078 0.000 1.292 93 R HN 0.722 nan 8.270 nan 0.000 0.519 94 A N -0.439 122.449 122.820 0.113 0.000 2.431 94 A HA 0.163 4.485 4.320 0.004 0.000 0.239 94 A C 0.933 178.604 177.584 0.144 0.000 1.230 94 A CA 0.868 53.025 52.037 0.199 0.000 0.928 94 A CB 0.466 19.537 19.000 0.119 0.000 1.006 94 A HN 0.301 nan 8.150 nan 0.000 0.520 95 T N -2.610 111.949 114.554 0.009 0.000 3.630 95 T HA 0.320 4.672 4.350 0.004 0.000 0.238 95 T C -1.835 172.766 174.700 -0.164 0.000 1.195 95 T CA -0.917 61.143 62.100 -0.067 0.000 1.433 95 T CB 0.782 69.606 68.868 -0.074 0.000 0.940 95 T HN 0.111 nan 8.240 nan 0.000 0.641 96 P HA 0.000 nan 4.420 nan 0.000 0.228 96 P C -0.292 176.822 177.300 -0.311 0.000 1.151 96 P CA 0.494 63.382 63.100 -0.353 0.000 0.770 96 P CB 0.187 31.522 31.700 -0.608 0.000 0.786 97 N N -0.316 118.230 118.700 -0.257 0.000 2.269 97 N HA 0.308 5.050 4.740 0.004 0.000 0.304 97 N C -0.913 174.479 175.510 -0.197 0.000 1.072 97 N CA -0.599 52.308 53.050 -0.237 0.000 0.802 97 N CB 2.889 41.271 38.487 -0.175 0.000 1.348 97 N HN -0.252 nan 8.380 nan 0.000 0.484 98 V N 0.640 120.410 119.914 -0.240 0.000 2.513 98 V HA 0.385 4.507 4.120 0.004 0.000 0.299 98 V C 0.337 176.438 176.094 0.011 0.000 1.035 98 V CA -0.613 61.599 62.300 -0.148 0.000 0.889 98 V CB 1.787 33.491 31.823 -0.198 0.000 0.988 98 V HN 0.572 nan 8.190 nan 0.000 0.440 99 S N 4.456 120.188 115.700 0.053 0.000 2.429 99 S HA 0.663 5.136 4.470 0.004 0.000 0.302 99 S C -0.306 174.503 174.600 0.348 0.000 1.115 99 S CA -0.478 57.834 58.200 0.186 0.000 1.095 99 S CB 0.310 63.609 63.200 0.165 0.000 0.987 99 S HN 0.508 nan 8.310 nan 0.000 0.474 100 L N 3.541 124.987 121.223 0.372 0.000 2.454 100 L HA 0.519 4.861 4.340 0.004 0.000 0.256 100 L C 0.192 177.320 176.870 0.431 0.000 1.136 100 L CA -0.750 54.335 54.840 0.409 0.000 0.804 100 L CB 0.530 42.748 42.059 0.266 0.000 1.181 100 L HN 0.561 nan 8.230 nan 0.000 0.469 101 H N 2.049 121.331 119.070 0.352 0.000 2.840 101 H HA 0.441 4.999 4.556 0.004 0.000 0.340 101 H C -1.161 174.203 175.328 0.060 0.000 1.004 101 H CA -0.553 55.572 56.048 0.129 0.000 1.288 101 H CB 1.632 31.425 29.762 0.051 0.000 1.607 101 H HN 0.213 nan 8.280 nan 0.000 0.522 102 I N 6.697 127.332 120.570 0.108 0.000 2.460 102 I HA 0.198 4.370 4.170 0.004 0.000 0.298 102 I C -1.487 174.675 176.117 0.076 0.000 0.989 102 I CA -2.599 58.762 61.300 0.103 0.000 1.173 102 I CB 1.769 39.791 38.000 0.037 0.000 1.338 102 I HN 0.446 nan 8.210 nan 0.000 0.456 103 P HA -0.065 nan 4.420 nan 0.000 0.236 103 P C 1.271 178.702 177.300 0.217 0.000 1.177 103 P CA 0.680 63.849 63.100 0.114 0.000 0.773 103 P CB 0.211 31.966 31.700 0.091 0.000 0.878 104 W N 2.172 123.530 121.300 0.098 0.000 2.277 104 W HA -0.168 4.494 4.660 0.003 0.000 0.327 104 W C 1.140 177.719 176.519 0.101 0.000 1.284 104 W CA 1.414 58.812 57.345 0.088 0.000 1.277 104 W CB -1.959 27.553 29.460 0.087 0.000 1.141 104 W HN 0.122 nan 8.180 nan 0.000 0.482 105 D N -0.044 120.576 120.400 0.367 0.000 2.336 105 D HA 0.017 4.659 4.640 0.004 0.000 0.228 105 D C 0.427 176.796 176.300 0.115 0.000 1.120 105 D CA 0.187 54.317 54.000 0.217 0.000 0.839 105 D CB -0.261 40.678 40.800 0.231 0.000 0.932 105 D HN -0.086 nan 8.370 nan 0.000 0.509 106 K N 1.326 121.805 120.400 0.130 0.000 2.524 106 K HA 0.295 4.617 4.320 0.004 0.000 0.279 106 K C -0.370 176.278 176.600 0.080 0.000 0.993 106 K CA 0.076 56.416 56.287 0.089 0.000 1.030 106 K CB 0.333 32.892 32.500 0.097 0.000 0.891 106 K HN 0.099 nan 8.250 nan 0.000 0.488 107 A N 3.218 126.078 122.820 0.067 0.000 2.522 107 A HA 0.237 4.559 4.320 0.004 0.000 0.291 107 A C -1.628 176.014 177.584 0.097 0.000 1.039 107 A CA -0.777 51.331 52.037 0.117 0.000 0.643 107 A CB 0.382 19.458 19.000 0.126 0.000 1.310 107 A HN 0.732 nan 8.150 nan 0.000 0.436 108 D N 0.951 121.433 120.400 0.137 0.000 2.412 108 D HA 0.367 5.009 4.640 0.004 0.000 0.257 108 D C -1.449 174.894 176.300 0.071 0.000 1.217 108 D CA -0.853 53.200 54.000 0.090 0.000 0.897 108 D CB 0.866 41.721 40.800 0.092 0.000 1.132 108 D HN 0.122 nan 8.370 nan 0.000 0.493 109 P HA -0.246 nan 4.420 nan 0.000 0.218 109 P C 1.100 178.392 177.300 -0.013 0.000 1.152 109 P CA 1.319 64.398 63.100 -0.034 0.000 0.857 109 P CB 0.184 31.858 31.700 -0.043 0.000 0.787 110 K N -0.183 120.231 120.400 0.023 0.000 2.057 110 K HA -0.162 4.161 4.320 0.004 0.000 0.207 110 K C 1.972 178.619 176.600 0.079 0.000 1.049 110 K CA 1.455 57.765 56.287 0.038 0.000 0.931 110 K CB -0.500 32.021 32.500 0.034 0.000 0.714 110 K HN 0.363 nan 8.250 nan 0.000 0.440 111 E N 0.701 120.975 120.200 0.124 0.000 2.107 111 E HA -0.088 4.264 4.350 0.004 0.000 0.191 111 E C 2.228 179.029 176.600 0.336 0.000 0.982 111 E CA 0.527 57.052 56.400 0.209 0.000 0.809 111 E CB -0.049 29.793 29.700 0.237 0.000 0.756 111 E HN 0.183 nan 8.360 nan 0.000 0.459 112 L N 0.948 122.315 121.223 0.240 0.000 1.994 112 L HA -0.215 4.127 4.340 0.004 0.000 0.208 112 L C 2.577 179.573 176.870 0.211 0.000 1.071 112 L CA 1.154 56.080 54.840 0.143 0.000 0.745 112 L CB -0.348 41.624 42.059 -0.145 0.000 0.892 112 L HN 0.031 nan 8.230 nan 0.000 0.431 113 K N 0.542 120.984 120.400 0.071 0.000 2.063 113 K HA -0.161 4.161 4.320 0.004 0.000 0.208 113 K C 1.966 178.695 176.600 0.216 0.000 1.048 113 K CA 1.692 58.079 56.287 0.167 0.000 0.928 113 K CB -0.380 32.153 32.500 0.055 0.000 0.713 113 K HN 0.263 nan 8.250 nan 0.000 0.442 114 A N 0.378 123.297 122.820 0.165 0.000 1.930 114 A HA -0.121 4.201 4.320 0.004 0.000 0.217 114 A C 2.168 179.842 177.584 0.151 0.000 1.175 114 A CA 1.779 53.896 52.037 0.133 0.000 0.627 114 A CB -0.538 18.522 19.000 0.101 0.000 0.815 114 A HN 0.318 nan 8.150 nan 0.000 0.443 115 R N 0.107 120.744 120.500 0.229 0.000 2.092 115 R HA -0.005 4.337 4.340 0.004 0.000 0.231 115 R C 2.123 178.517 176.300 0.156 0.000 1.119 115 R CA 1.836 58.071 56.100 0.225 0.000 0.970 115 R CB -1.328 29.206 30.300 0.391 0.000 0.864 115 R HN 0.363 nan 8.270 nan 0.000 0.440 116 G N 0.504 109.427 108.800 0.205 0.000 2.480 116 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 116 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 116 G C 0.997 175.895 174.900 -0.003 0.000 1.200 116 G CA 1.054 46.181 45.100 0.044 0.000 0.782 116 G HN 0.363 nan 8.290 nan 0.000 0.554 117 D N 1.121 121.554 120.400 0.056 0.000 2.149 117 D HA -0.087 4.555 4.640 0.004 0.000 0.198 117 D C 2.747 179.037 176.300 -0.017 0.000 0.990 117 D CA 1.261 55.268 54.000 0.012 0.000 0.839 117 D CB -0.420 40.403 40.800 0.038 0.000 0.948 117 D HN 0.337 nan 8.370 nan 0.000 0.460 118 A N 0.250 123.072 122.820 0.004 0.000 2.015 118 A HA -0.046 4.276 4.320 0.004 0.000 0.219 118 A C 2.238 179.784 177.584 -0.063 0.000 1.163 118 A CA 0.731 52.757 52.037 -0.020 0.000 0.646 118 A CB -0.396 18.613 19.000 0.014 0.000 0.806 118 A HN 0.221 nan 8.150 nan 0.000 0.448 119 L N -1.861 119.326 121.223 -0.061 0.000 2.554 119 L HA 0.269 4.611 4.340 0.004 0.000 0.225 119 L C 1.464 178.250 176.870 -0.140 0.000 1.104 119 L CA 0.521 55.302 54.840 -0.099 0.000 0.866 119 L CB 0.136 42.158 42.059 -0.062 0.000 1.047 119 L HN 0.538 nan 8.230 nan 0.000 0.468 120 G N 1.021 109.740 108.800 -0.134 0.000 2.142 120 G HA2 -0.226 3.737 3.960 0.004 0.000 0.225 120 G HA3 -0.226 3.737 3.960 0.004 0.000 0.225 120 G C -0.201 174.591 174.900 -0.179 0.000 1.015 120 G CA -0.274 44.737 45.100 -0.149 0.000 0.716 120 G HN 0.180 nan 8.290 nan 0.000 0.508 121 L N -0.022 121.079 121.223 -0.204 0.000 2.346 121 L HA 0.811 5.154 4.340 0.004 0.000 0.274 121 L C 0.965 177.607 176.870 -0.380 0.000 1.007 121 L CA -0.586 54.076 54.840 -0.297 0.000 0.818 121 L CB 1.994 43.851 42.059 -0.337 0.000 1.284 121 L HN 0.217 nan 8.230 nan 0.000 0.424 122 G N 0.736 109.300 108.800 -0.393 0.000 2.601 122 G HA2 0.700 4.662 3.960 0.004 0.000 0.317 122 G HA3 0.700 4.662 3.960 0.004 0.000 0.317 122 G C -1.412 173.165 174.900 -0.537 0.000 1.246 122 G CA -0.414 44.483 45.100 -0.340 0.000 1.012 122 G HN 0.271 nan 8.290 nan 0.000 0.494 123 F N 0.055 119.969 119.950 -0.060 0.000 2.458 123 F HA 0.352 4.881 4.527 0.004 0.000 0.336 123 F C 0.620 176.380 175.800 -0.066 0.000 1.114 123 F CA -0.730 57.242 58.000 -0.047 0.000 0.987 123 F CB 2.067 41.053 39.000 -0.023 0.000 1.130 123 F HN 0.373 nan 8.300 nan 0.000 0.458 124 D N 1.226 121.683 120.400 0.095 0.000 2.446 124 D HA 0.496 5.138 4.640 0.004 0.000 0.288 124 D C -0.133 176.190 176.300 0.038 0.000 1.195 124 D CA -0.315 53.706 54.000 0.035 0.000 1.095 124 D CB 1.262 42.079 40.800 0.028 0.000 1.153 124 D HN 0.589 nan 8.370 nan 0.000 0.568 125 A N 0.632 123.483 122.820 0.053 0.000 2.561 125 A HA 0.152 4.474 4.320 0.004 0.000 0.234 125 A C 0.572 178.213 177.584 0.095 0.000 1.055 125 A CA 0.168 52.234 52.037 0.050 0.000 0.756 125 A CB 0.054 19.184 19.000 0.217 0.000 0.986 125 A HN 0.407 nan 8.150 nan 0.000 0.505 126 M N 1.973 121.603 119.600 0.050 0.000 2.247 126 M HA 0.250 4.732 4.480 0.004 0.000 0.326 126 M C 0.055 176.385 176.300 0.050 0.000 1.134 126 M CA 0.032 55.380 55.300 0.080 0.000 1.136 126 M CB 0.339 33.004 32.600 0.108 0.000 1.454 126 M HN 0.680 nan 8.290 nan 0.000 0.467 127 N N 0.637 119.295 118.700 -0.069 0.000 2.410 127 N HA 0.305 5.047 4.740 0.004 0.000 0.287 127 N C -1.018 174.247 175.510 -0.410 0.000 1.044 127 N CA -0.210 52.666 53.050 -0.291 0.000 0.881 127 N CB 1.919 40.012 38.487 -0.656 0.000 1.405 127 N HN 0.643 nan 8.380 nan 0.000 0.490 128 S N 1.519 117.097 115.700 -0.203 0.000 2.652 128 S HA 0.378 4.850 4.470 0.004 0.000 0.270 128 S C -0.025 174.575 174.600 0.001 0.000 1.243 128 S CA -0.667 57.507 58.200 -0.044 0.000 0.999 128 S CB 1.599 64.796 63.200 -0.005 0.000 0.973 128 S HN 0.547 nan 8.310 nan 0.000 0.544 129 N N 0.638 119.372 118.700 0.057 0.000 2.609 129 N HA 0.259 5.001 4.740 0.004 0.000 0.268 129 N C -0.555 174.500 175.510 -0.759 0.000 1.106 129 N CA -0.358 52.315 53.050 -0.629 0.000 0.823 129 N CB 1.292 39.240 38.487 -0.897 0.000 1.263 129 N HN 0.854 nan 8.380 nan 0.000 0.533 130 T N -0.114 114.037 114.554 -0.671 0.000 3.380 130 T HA 0.205 4.558 4.350 0.004 0.000 0.289 130 T C 0.499 174.908 174.700 -0.485 0.000 1.012 130 T CA -0.456 61.193 62.100 -0.752 0.000 0.944 130 T CB -1.108 67.186 68.868 -0.957 0.000 1.172 130 T HN 0.238 nan 8.240 nan 0.000 0.502 131 F N 0.651 120.477 119.950 -0.207 0.000 2.682 131 F HA 0.638 5.168 4.527 0.004 0.000 0.308 131 F C 0.231 176.026 175.800 -0.008 0.000 1.093 131 F CA -1.109 56.792 58.000 -0.165 0.000 1.244 131 F CB -0.282 38.563 39.000 -0.258 0.000 1.052 131 F HN 0.311 nan 8.300 nan 0.000 0.573 132 S N -1.141 114.549 115.700 -0.018 0.000 2.570 132 S HA 0.494 4.966 4.470 0.004 0.000 0.270 132 S C -1.654 172.964 174.600 0.031 0.000 1.149 132 S CA -0.941 57.308 58.200 0.082 0.000 0.837 132 S CB 2.146 65.426 63.200 0.133 0.000 1.124 132 S HN 0.015 nan 8.310 nan 0.000 0.465 133 D N 1.335 121.741 120.400 0.010 0.000 2.232 133 D HA 0.667 5.309 4.640 0.004 0.000 0.242 133 D C 0.112 176.377 176.300 -0.060 0.000 1.093 133 D CA 0.020 53.971 54.000 -0.083 0.000 0.845 133 D CB 1.692 42.421 40.800 -0.118 0.000 1.124 133 D HN 0.835 nan 8.370 nan 0.000 0.467 134 A N 3.219 125.983 122.820 -0.094 0.000 2.264 134 A HA 0.645 4.967 4.320 0.004 0.000 0.304 134 A C -2.321 175.231 177.584 -0.054 0.000 1.100 134 A CA -1.334 50.675 52.037 -0.047 0.000 0.839 134 A CB 0.155 19.122 19.000 -0.055 0.000 1.121 134 A HN 0.318 nan 8.150 nan 0.000 0.496 135 P HA 0.298 nan 4.420 nan 0.000 0.265 135 P C 0.859 178.133 177.300 -0.042 0.000 1.193 135 P CA 1.784 64.868 63.100 -0.026 0.000 0.765 135 P CB 0.562 32.261 31.700 -0.002 0.000 0.823 136 G N 1.307 110.074 108.800 -0.054 0.000 2.155 136 G HA2 -0.278 3.684 3.960 0.004 0.000 0.257 136 G HA3 -0.278 3.684 3.960 0.004 0.000 0.257 136 G C 0.098 174.944 174.900 -0.090 0.000 0.983 136 G CA -0.275 44.788 45.100 -0.062 0.000 0.676 136 G HN 0.603 nan 8.290 nan 0.000 0.528 137 Q N -0.520 119.206 119.800 -0.124 0.000 2.364 137 Q HA 0.531 4.873 4.340 0.004 0.000 0.267 137 Q C 1.692 177.573 176.000 -0.198 0.000 0.999 137 Q CA 0.176 55.880 55.803 -0.166 0.000 0.886 137 Q CB 0.986 29.565 28.738 -0.265 0.000 1.243 137 Q HN 0.557 nan 8.270 nan 0.000 0.415 138 A N 3.680 126.377 122.820 -0.205 0.000 2.014 138 A HA -0.072 4.250 4.320 0.004 0.000 0.218 138 A C 0.260 177.398 177.584 -0.744 0.000 1.163 138 A CA 1.061 52.867 52.037 -0.385 0.000 0.652 138 A CB 0.090 18.923 19.000 -0.279 0.000 0.808 138 A HN 0.681 nan 8.150 nan 0.000 0.449 139 H N -1.358 117.596 119.070 -0.194 0.000 2.851 139 H HA 0.406 4.964 4.556 0.004 0.000 0.372 139 H C -0.953 174.145 175.328 -0.383 0.000 1.158 139 H CA -0.496 55.414 56.048 -0.231 0.000 1.159 139 H CB 1.596 31.229 29.762 -0.215 0.000 1.757 139 H HN 0.175 nan 8.280 nan 0.000 0.546 140 S N 1.075 116.671 115.700 -0.172 0.000 2.586 140 S HA 0.163 4.636 4.470 0.004 0.000 0.274 140 S C -0.133 174.378 174.600 -0.147 0.000 1.281 140 S CA -0.474 57.587 58.200 -0.232 0.000 1.035 140 S CB 0.273 63.417 63.200 -0.093 0.000 0.962 140 S HN 0.447 nan 8.310 nan 0.000 0.512 141 Y N 2.964 123.260 120.300 -0.006 0.000 2.495 141 Y HA 0.300 4.853 4.550 0.004 0.000 0.293 141 Y C 1.820 177.734 175.900 0.022 0.000 1.186 141 Y CA -0.520 57.597 58.100 0.028 0.000 1.266 141 Y CB -0.587 37.853 38.460 -0.033 0.000 1.101 141 Y HN 0.738 nan 8.280 nan 0.000 0.517 142 K N 0.113 120.542 120.400 0.048 0.000 2.044 142 K HA -0.226 4.097 4.320 0.004 0.000 0.210 142 K C 0.250 176.708 176.600 -0.237 0.000 1.049 142 K CA 1.943 58.115 56.287 -0.192 0.000 0.927 142 K CB -0.195 32.028 32.500 -0.462 0.000 0.713 142 K HN 0.321 nan 8.250 nan 0.000 0.443 143 Y N -0.115 120.297 120.300 0.187 0.000 2.625 143 Y HA 0.345 4.897 4.550 0.003 0.000 0.285 143 Y C 0.589 176.517 175.900 0.045 0.000 1.168 143 Y CA 0.152 58.290 58.100 0.062 0.000 1.250 143 Y CB 0.967 39.384 38.460 -0.072 0.000 1.130 143 Y HN 0.329 nan 8.280 nan 0.000 0.526 144 G N -0.655 108.322 108.800 0.296 0.000 2.354 144 G HA2 0.195 4.157 3.960 0.004 0.000 0.582 144 G HA3 0.195 4.157 3.960 0.004 0.000 0.582 144 G C 0.005 175.105 174.900 0.334 0.000 1.316 144 G CA -0.242 45.002 45.100 0.241 0.000 0.995 144 G HN 0.292 nan 8.290 nan 0.000 0.573 145 S N -1.234 114.538 115.700 0.120 0.000 4.163 145 S HA 0.337 4.809 4.470 0.004 0.000 0.164 145 S C 2.008 176.609 174.600 0.002 0.000 0.896 145 S CA 0.587 58.741 58.200 -0.076 0.000 1.125 145 S CB -0.209 62.602 63.200 -0.648 0.000 1.698 145 S HN 0.881 nan 8.310 nan 0.000 0.817 146 L N 2.822 124.025 121.223 -0.034 0.000 2.362 146 L HA 0.091 4.433 4.340 0.004 0.000 0.219 146 L C 2.070 179.005 176.870 0.108 0.000 1.134 146 L CA 1.411 56.260 54.840 0.015 0.000 0.807 146 L CB -0.434 41.616 42.059 -0.014 0.000 0.927 146 L HN 0.703 nan 8.230 nan 0.000 0.447 147 S N -3.451 112.353 115.700 0.173 0.000 2.629 147 S HA 0.052 4.524 4.470 0.004 0.000 0.236 147 S C 0.715 175.414 174.600 0.164 0.000 1.010 147 S CA -0.583 57.729 58.200 0.186 0.000 0.981 147 S CB -0.265 63.065 63.200 0.215 0.000 0.919 147 S HN 0.299 nan 8.310 nan 0.000 0.514 148 H N 2.953 122.073 119.070 0.082 0.000 3.016 148 H HA 0.033 4.592 4.556 0.004 0.000 0.345 148 H C 1.624 176.988 175.328 0.060 0.000 1.066 148 H CA 1.736 57.840 56.048 0.092 0.000 1.390 148 H CB 1.341 31.170 29.762 0.113 0.000 1.344 148 H HN 0.438 nan 8.280 nan 0.000 0.605 149 T N 0.704 115.292 114.554 0.056 0.000 2.915 149 T HA -0.129 4.223 4.350 0.004 0.000 0.269 149 T C 1.013 175.835 174.700 0.203 0.000 1.071 149 T CA 0.528 62.685 62.100 0.097 0.000 1.132 149 T CB -0.020 68.835 68.868 -0.021 0.000 0.878 149 T HN 0.577 nan 8.240 nan 0.000 0.479 150 N N 0.826 119.805 118.700 0.463 0.000 2.442 150 N HA 0.336 5.079 4.740 0.004 0.000 0.265 150 N C 1.374 176.892 175.510 0.014 0.000 1.138 150 N CA 0.170 53.316 53.050 0.161 0.000 0.956 150 N CB 1.046 39.557 38.487 0.040 0.000 1.067 150 N HN 0.309 nan 8.380 nan 0.000 0.474 151 A N 4.125 126.931 122.820 -0.022 0.000 1.908 151 A HA -0.155 4.167 4.320 0.004 0.000 0.218 151 A C 2.079 179.593 177.584 -0.116 0.000 1.181 151 A CA 1.896 53.904 52.037 -0.048 0.000 0.627 151 A CB -0.673 18.306 19.000 -0.035 0.000 0.818 151 A HN 0.803 nan 8.150 nan 0.000 0.445 152 A N -1.304 121.391 122.820 -0.208 0.000 2.015 152 A HA -0.008 4.314 4.320 0.004 0.000 0.219 152 A C 2.232 179.545 177.584 -0.451 0.000 1.163 152 A CA 2.063 53.911 52.037 -0.315 0.000 0.646 152 A CB -0.963 17.800 19.000 -0.395 0.000 0.806 152 A HN 0.431 nan 8.150 nan 0.000 0.448 153 T N -0.256 113.991 114.554 -0.511 0.000 2.812 153 T HA -0.094 4.258 4.350 0.004 0.000 0.264 153 T C 2.059 176.705 174.700 -0.091 0.000 1.042 153 T CA 1.345 63.219 62.100 -0.376 0.000 1.140 153 T CB -0.197 68.296 68.868 -0.625 0.000 0.870 153 T HN 0.526 nan 8.240 nan 0.000 0.445 154 R N 1.205 121.663 120.500 -0.071 0.000 2.081 154 R HA 0.053 4.395 4.340 0.004 0.000 0.235 154 R C 2.824 179.110 176.300 -0.024 0.000 1.131 154 R CA 1.269 57.361 56.100 -0.013 0.000 0.960 154 R CB -0.519 29.781 30.300 0.000 0.000 0.856 154 R HN 0.346 nan 8.270 nan 0.000 0.436 155 A N 1.276 124.069 122.820 -0.044 0.000 1.933 155 A HA -0.247 4.075 4.320 0.004 0.000 0.218 155 A C 2.144 179.728 177.584 0.001 0.000 1.175 155 A CA 1.418 53.437 52.037 -0.031 0.000 0.628 155 A CB -0.516 18.459 19.000 -0.041 0.000 0.814 155 A HN 0.395 nan 8.150 nan 0.000 0.444 156 Q N -0.554 119.259 119.800 0.022 0.000 2.124 156 Q HA -0.120 4.222 4.340 0.004 0.000 0.202 156 Q C 2.144 178.227 176.000 0.140 0.000 0.977 156 Q CA 1.516 57.373 55.803 0.089 0.000 0.850 156 Q CB -0.316 28.496 28.738 0.123 0.000 0.901 156 Q HN 0.603 nan 8.270 nan 0.000 0.429 157 A N -0.064 122.830 122.820 0.123 0.000 1.898 157 A HA -0.094 4.228 4.320 0.004 0.000 0.216 157 A C 2.200 179.803 177.584 0.030 0.000 1.181 157 A CA 1.266 53.323 52.037 0.032 0.000 0.620 157 A CB -0.644 18.265 19.000 -0.152 0.000 0.819 157 A HN 0.292 nan 8.150 nan 0.000 0.442 158 V N 0.187 120.100 119.914 -0.003 0.000 2.255 158 V HA -0.271 3.852 4.120 0.004 0.000 0.247 158 V C 2.657 178.740 176.094 -0.018 0.000 1.051 158 V CA 2.544 64.827 62.300 -0.030 0.000 1.018 158 V CB -0.689 31.108 31.823 -0.044 0.000 0.641 158 V HN 0.740 nan 8.190 nan 0.000 0.445 159 E N -0.055 120.149 120.200 0.007 0.000 2.097 159 E HA -0.289 4.063 4.350 0.004 0.000 0.196 159 E C 2.225 178.833 176.600 0.012 0.000 1.000 159 E CA 2.004 58.406 56.400 0.003 0.000 0.804 159 E CB -0.567 29.146 29.700 0.022 0.000 0.740 159 E HN 0.764 nan 8.360 nan 0.000 0.454 160 H N 0.032 119.086 119.070 -0.028 0.000 2.352 160 H HA -0.092 4.466 4.556 0.004 0.000 0.299 160 H C 1.664 176.956 175.328 -0.060 0.000 1.097 160 H CA 1.699 57.726 56.048 -0.035 0.000 1.311 160 H CB -0.011 29.740 29.762 -0.019 0.000 1.377 160 H HN 0.216 nan 8.280 nan 0.000 0.504 161 N N 0.661 119.241 118.700 -0.200 0.000 2.188 161 N HA -0.107 4.635 4.740 0.004 0.000 0.184 161 N C 2.331 177.712 175.510 -0.215 0.000 1.018 161 N CA 0.841 53.745 53.050 -0.244 0.000 0.858 161 N CB 0.006 38.428 38.487 -0.108 0.000 0.989 161 N HN 0.394 nan 8.380 nan 0.000 0.426 162 L N 1.170 122.295 121.223 -0.164 0.000 2.093 162 L HA -0.121 4.221 4.340 0.004 0.000 0.208 162 L C 2.468 179.231 176.870 -0.180 0.000 1.085 162 L CA 1.010 55.751 54.840 -0.165 0.000 0.755 162 L CB -0.345 41.639 42.059 -0.124 0.000 0.904 162 L HN 0.222 nan 8.230 nan 0.000 0.435 163 E N -0.244 119.853 120.200 -0.172 0.000 2.106 163 E HA -0.220 4.132 4.350 0.004 0.000 0.192 163 E C 2.323 178.819 176.600 -0.173 0.000 0.984 163 E CA 1.402 57.712 56.400 -0.150 0.000 0.806 163 E CB 0.042 29.676 29.700 -0.110 0.000 0.750 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 C N 0.359 119.510 119.300 -0.248 0.000 2.425 164 C HA -0.079 4.383 4.460 0.004 0.000 0.277 164 C C 2.502 177.443 174.990 -0.081 0.000 1.280 164 C CA 0.344 59.252 59.018 -0.184 0.000 1.744 164 C CB -0.820 26.774 27.740 -0.244 0.000 1.989 164 C HN 0.489 nan 8.230 nan 0.000 0.491 165 I N 0.640 121.116 120.570 -0.156 0.000 2.315 165 I HA -0.147 4.025 4.170 0.004 0.000 0.248 165 I C 2.578 178.507 176.117 -0.314 0.000 1.117 165 I CA 1.242 62.356 61.300 -0.310 0.000 1.404 165 I CB -0.498 37.199 38.000 -0.506 0.000 1.071 165 I HN 0.301 nan 8.210 nan 0.000 0.419 166 E N 0.793 120.860 120.200 -0.222 0.000 2.051 166 E HA -0.176 4.176 4.350 0.004 0.000 0.192 166 E C 2.314 178.862 176.600 -0.088 0.000 0.991 166 E CA 1.231 57.532 56.400 -0.165 0.000 0.799 166 E CB -0.197 29.425 29.700 -0.130 0.000 0.748 166 E HN 0.381 nan 8.360 nan 0.000 0.449 167 I N 0.695 121.227 120.570 -0.062 0.000 2.226 167 I HA -0.157 4.016 4.170 0.004 0.000 0.245 167 I C 2.436 178.553 176.117 -0.000 0.000 1.100 167 I CA 1.398 62.675 61.300 -0.040 0.000 1.374 167 I CB -1.750 36.224 38.000 -0.043 0.000 1.057 167 I HN 0.080 nan 8.210 nan 0.000 0.413 168 G N 1.164 110.028 108.800 0.107 0.000 2.446 168 G HA2 -0.271 3.692 3.960 0.004 0.000 0.217 168 G HA3 -0.271 3.692 3.960 0.004 0.000 0.217 168 G C 1.795 176.899 174.900 0.339 0.000 1.168 168 G CA 0.671 45.945 45.100 0.290 0.000 0.771 168 G HN 0.344 nan 8.290 nan 0.000 0.551 169 K N 0.643 121.233 120.400 0.317 0.000 2.103 169 K HA 0.005 4.327 4.320 0.004 0.000 0.207 169 K C 2.799 179.459 176.600 0.101 0.000 1.048 169 K CA 1.073 57.496 56.287 0.227 0.000 0.930 169 K CB -0.205 32.276 32.500 -0.031 0.000 0.716 169 K HN 0.294 nan 8.250 nan 0.000 0.444 170 A N 1.301 124.139 122.820 0.030 0.000 2.066 170 A HA -0.050 4.272 4.320 0.004 0.000 0.218 170 A C 1.968 179.535 177.584 -0.028 0.000 1.157 170 A CA 1.026 53.059 52.037 -0.007 0.000 0.670 170 A CB -0.538 18.443 19.000 -0.031 0.000 0.804 170 A HN 0.479 nan 8.150 nan 0.000 0.453 171 I N -6.120 114.412 120.570 -0.063 0.000 4.018 171 I HA 0.543 4.715 4.170 0.004 0.000 0.337 171 I C 1.072 177.184 176.117 -0.009 0.000 1.327 171 I CA 0.580 61.786 61.300 -0.158 0.000 1.100 171 I CB 0.503 38.167 38.000 -0.561 0.000 1.025 171 I HN 0.273 nan 8.210 nan 0.000 0.396 172 G N 1.365 110.198 108.800 0.055 0.000 2.163 172 G HA2 -0.245 3.717 3.960 0.004 0.000 0.213 172 G HA3 -0.245 3.717 3.960 0.004 0.000 0.213 172 G C 0.261 175.183 174.900 0.037 0.000 0.991 172 G CA 0.161 45.311 45.100 0.082 0.000 0.653 172 G HN 0.508 nan 8.290 nan 0.000 0.518 173 S N -0.271 115.437 115.700 0.014 0.000 2.592 173 S HA 0.624 5.096 4.470 0.004 0.000 0.271 173 S C 0.924 175.136 174.600 -0.646 0.000 1.326 173 S CA 0.044 58.123 58.200 -0.201 0.000 1.024 173 S CB 0.789 63.899 63.200 -0.150 0.000 0.921 173 S HN 0.176 nan 8.310 nan 0.000 0.527 174 K N 1.574 121.375 120.400 -0.997 0.000 2.592 174 K HA 0.492 4.814 4.320 0.004 0.000 0.203 174 K C -0.497 175.130 176.600 -1.622 0.000 1.070 174 K CA -0.016 55.368 56.287 -1.505 0.000 1.062 174 K CB 0.674 32.796 32.500 -0.630 0.000 0.814 174 K HN 0.600 nan 8.250 nan 0.000 0.502 175 A N 0.629 122.473 122.820 -1.627 0.000 2.597 175 A HA 0.608 4.931 4.320 0.004 0.000 0.292 175 A C -2.165 175.231 177.584 -0.313 0.000 1.057 175 A CA -0.762 50.811 52.037 -0.775 0.000 0.674 175 A CB 1.126 19.777 19.000 -0.582 0.000 1.278 175 A HN 0.082 nan 8.150 nan 0.000 0.416 176 L N 0.793 121.986 121.223 -0.049 0.000 2.349 176 L HA 0.780 5.123 4.340 0.004 0.000 0.278 176 L C -0.456 176.457 176.870 0.072 0.000 0.996 176 L CA 0.259 55.152 54.840 0.089 0.000 0.825 176 L CB 1.875 44.021 42.059 0.146 0.000 1.243 176 L HN 0.642 nan 8.230 nan 0.000 0.412 177 T N 4.737 119.387 114.554 0.161 0.000 2.749 177 T HA 0.560 4.912 4.350 0.004 0.000 0.287 177 T C -0.611 174.210 174.700 0.201 0.000 0.970 177 T CA -0.260 62.001 62.100 0.269 0.000 0.980 177 T CB 1.072 70.154 68.868 0.356 0.000 0.924 177 T HN 0.370 nan 8.240 nan 0.000 0.456 178 V N 4.843 124.892 119.914 0.225 0.000 2.313 178 V HA 0.442 4.564 4.120 0.004 0.000 0.278 178 V C -0.898 175.367 176.094 0.286 0.000 1.017 178 V CA -0.956 61.466 62.300 0.203 0.000 0.823 178 V CB 0.845 32.758 31.823 0.149 0.000 1.010 178 V HN 0.910 nan 8.190 nan 0.000 0.443 179 W N 8.943 130.328 121.300 0.141 0.000 2.554 179 W HA 0.760 5.422 4.660 0.003 0.000 0.324 179 W C -0.870 175.751 176.519 0.170 0.000 1.018 179 W CA -0.825 56.600 57.345 0.133 0.000 1.243 179 W CB 1.231 30.760 29.460 0.114 0.000 1.345 179 W HN 0.497 nan 8.180 nan 0.000 0.441 180 I N 2.846 122.930 120.570 -0.811 0.000 3.133 180 I HA 0.772 4.944 4.170 0.004 0.000 0.311 180 I C 0.833 176.216 176.117 -1.223 0.000 1.072 180 I CA -1.082 59.732 61.300 -0.809 0.000 1.015 180 I CB 1.032 38.845 38.000 -0.312 0.000 1.233 180 I HN 0.681 nan 8.210 nan 0.000 0.473 181 G N 0.772 109.121 108.800 -0.752 0.000 2.986 181 G HA2 0.026 3.988 3.960 0.004 0.000 0.213 181 G HA3 0.026 3.988 3.960 0.004 0.000 0.213 181 G C -0.042 174.697 174.900 -0.269 0.000 1.156 181 G CA -0.116 44.672 45.100 -0.519 0.000 0.763 181 G HN 0.714 nan 8.290 nan 0.000 0.547 182 D N 0.899 121.170 120.400 -0.214 0.000 2.877 182 D HA 0.384 5.027 4.640 0.004 0.000 0.220 182 D C 0.936 177.186 176.300 -0.083 0.000 1.089 182 D CA 1.920 55.862 54.000 -0.097 0.000 0.811 182 D CB 0.669 41.435 40.800 -0.056 0.000 1.162 182 D HN 0.427 nan 8.370 nan 0.000 0.513 183 G N 0.044 108.836 108.800 -0.015 0.000 2.360 183 G HA2 0.497 4.459 3.960 0.004 0.000 0.276 183 G HA3 0.497 4.459 3.960 0.004 0.000 0.276 183 G C -1.396 173.559 174.900 0.091 0.000 1.256 183 G CA -0.195 44.914 45.100 0.016 0.000 0.890 183 G HN 0.812 nan 8.290 nan 0.000 0.486 184 S N -1.134 114.653 115.700 0.144 0.000 2.569 184 S HA 0.655 5.127 4.470 0.004 0.000 0.280 184 S C -0.325 174.413 174.600 0.230 0.000 1.111 184 S CA -0.770 57.566 58.200 0.227 0.000 0.887 184 S CB 2.256 65.651 63.200 0.326 0.000 1.095 184 S HN 0.428 nan 8.310 nan 0.000 0.476 185 N N -0.286 118.508 118.700 0.158 0.000 2.205 185 N HA 0.403 5.145 4.740 0.004 0.000 0.201 185 N C -1.456 173.816 175.510 -0.396 0.000 1.128 185 N CA 0.193 53.197 53.050 -0.076 0.000 0.867 185 N CB -0.010 38.342 38.487 -0.225 0.000 0.996 185 N HN 0.593 nan 8.380 nan 0.000 0.503 186 F N -0.035 119.979 119.950 0.107 0.000 2.569 186 F HA 0.435 4.964 4.527 0.003 0.000 0.312 186 F C -2.293 173.259 175.800 -0.412 0.000 1.109 186 F CA -2.438 55.475 58.000 -0.145 0.000 0.919 186 F CB 1.970 40.926 39.000 -0.073 0.000 1.211 186 F HN -0.297 nan 8.300 nan 0.000 0.446 187 P HA 0.230 nan 4.420 nan 0.000 0.268 187 P C 0.688 177.862 177.300 -0.211 0.000 1.204 187 P CA 1.256 63.966 63.100 -0.651 0.000 0.768 187 P CB 0.770 32.157 31.700 -0.521 0.000 0.842 188 G N 2.461 111.160 108.800 -0.167 0.000 2.299 188 G HA2 -0.359 3.603 3.960 0.004 0.000 0.237 188 G HA3 -0.359 3.603 3.960 0.004 0.000 0.237 188 G C 1.294 176.135 174.900 -0.097 0.000 1.027 188 G CA 0.474 45.490 45.100 -0.140 0.000 0.619 188 G HN 0.562 nan 8.290 nan 0.000 0.513 189 Q N 0.633 120.418 119.800 -0.025 0.000 2.135 189 Q HA 0.075 4.417 4.340 0.004 0.000 0.204 189 Q C 0.745 176.740 176.000 -0.009 0.000 0.981 189 Q CA 1.794 57.607 55.803 0.017 0.000 0.856 189 Q CB -0.100 28.729 28.738 0.150 0.000 0.902 189 Q HN 0.546 nan 8.270 nan 0.000 0.425 190 S N 0.789 116.482 115.700 -0.013 0.000 2.526 190 S HA 0.270 4.743 4.470 0.004 0.000 0.293 190 S C -0.933 173.568 174.600 -0.166 0.000 1.092 190 S CA -0.903 57.281 58.200 -0.027 0.000 0.980 190 S CB 1.552 64.808 63.200 0.093 0.000 1.048 190 S HN 0.314 nan 8.310 nan 0.000 0.483 191 N N 2.390 121.027 118.700 -0.106 0.000 2.406 191 N HA 0.122 4.864 4.740 0.004 0.000 0.251 191 N C 0.440 175.945 175.510 -0.008 0.000 1.069 191 N CA -0.243 52.724 53.050 -0.138 0.000 0.947 191 N CB 0.073 38.528 38.487 -0.055 0.000 1.111 191 N HN 0.386 nan 8.380 nan 0.000 0.497 192 F N 2.293 122.272 119.950 0.049 0.000 2.043 192 F HA -0.223 4.306 4.527 0.003 0.000 0.297 192 F C 2.484 178.321 175.800 0.062 0.000 1.118 192 F CA 1.363 59.382 58.000 0.031 0.000 1.202 192 F CB -1.266 37.735 39.000 0.001 0.000 0.965 192 F HN 0.424 nan 8.300 nan 0.000 0.482 193 T N 0.343 115.059 114.554 0.271 0.000 2.674 193 T HA -0.146 4.206 4.350 0.004 0.000 0.265 193 T C 2.156 176.969 174.700 0.189 0.000 1.039 193 T CA 1.201 63.435 62.100 0.223 0.000 1.150 193 T CB -0.162 68.801 68.868 0.158 0.000 0.864 193 T HN 0.026 nan 8.240 nan 0.000 0.427 194 R N 1.415 121.988 120.500 0.123 0.000 2.103 194 R HA 0.034 4.376 4.340 0.004 0.000 0.242 194 R C 2.660 179.029 176.300 0.115 0.000 1.142 194 R CA 1.482 57.635 56.100 0.088 0.000 0.960 194 R CB -1.228 29.101 30.300 0.048 0.000 0.858 194 R HN 0.472 nan 8.270 nan 0.000 0.439 195 A N 0.337 123.246 122.820 0.149 0.000 1.930 195 A HA -0.147 4.176 4.320 0.004 0.000 0.217 195 A C 2.008 179.745 177.584 0.256 0.000 1.175 195 A CA 0.985 53.123 52.037 0.170 0.000 0.627 195 A CB -0.576 18.521 19.000 0.161 0.000 0.815 195 A HN 0.263 nan 8.150 nan 0.000 0.443 196 F N 1.139 121.138 119.950 0.083 0.000 2.146 196 F HA -0.060 4.469 4.527 0.004 0.000 0.298 196 F C 2.117 177.994 175.800 0.127 0.000 1.096 196 F CA 1.624 59.675 58.000 0.086 0.000 1.275 196 F CB -0.569 38.454 39.000 0.038 0.000 1.008 196 F HN 0.391 nan 8.300 nan 0.000 0.480 197 E N -0.083 120.159 120.200 0.070 0.000 2.058 197 E HA -0.239 4.113 4.350 0.004 0.000 0.194 197 E C 2.311 178.888 176.600 -0.039 0.000 0.997 197 E CA 1.426 57.788 56.400 -0.063 0.000 0.801 197 E CB -0.247 29.450 29.700 -0.006 0.000 0.746 197 E HN 0.416 nan 8.360 nan 0.000 0.450 198 R N -0.172 120.354 120.500 0.043 0.000 2.120 198 R HA -0.164 4.179 4.340 0.004 0.000 0.234 198 R C 2.311 178.641 176.300 0.051 0.000 1.123 198 R CA 1.337 57.463 56.100 0.043 0.000 0.975 198 R CB -0.351 29.996 30.300 0.078 0.000 0.866 198 R HN 0.310 nan 8.270 nan 0.000 0.446 199 Y N 1.346 121.634 120.300 -0.020 0.000 2.263 199 Y HA -0.080 4.472 4.550 0.004 0.000 0.292 199 Y C 1.867 177.712 175.900 -0.091 0.000 1.130 199 Y CA 1.165 59.257 58.100 -0.014 0.000 1.179 199 Y CB -0.087 38.427 38.460 0.090 0.000 0.998 199 Y HN -0.089 nan 8.280 nan 0.000 0.532 200 L N -0.923 120.212 121.223 -0.146 0.000 2.027 200 L HA -0.195 4.148 4.340 0.004 0.000 0.206 200 L C 2.820 179.543 176.870 -0.244 0.000 1.074 200 L CA 1.550 56.221 54.840 -0.282 0.000 0.745 200 L CB -0.907 40.919 42.059 -0.389 0.000 0.898 200 L HN 0.226 nan 8.230 nan 0.000 0.433 201 S N -0.201 115.392 115.700 -0.179 0.000 2.359 201 S HA -0.216 4.256 4.470 0.004 0.000 0.224 201 S C 2.144 176.658 174.600 -0.144 0.000 1.035 201 S CA 1.399 59.516 58.200 -0.138 0.000 1.018 201 S CB -0.140 63.004 63.200 -0.094 0.000 0.876 201 S HN 0.430 nan 8.310 nan 0.000 0.448 202 A N 1.927 124.652 122.820 -0.157 0.000 1.877 202 A HA -0.047 4.276 4.320 0.004 0.000 0.216 202 A C 2.305 179.769 177.584 -0.200 0.000 1.186 202 A CA 1.773 53.716 52.037 -0.157 0.000 0.620 202 A CB -0.672 18.240 19.000 -0.147 0.000 0.822 202 A HN 0.554 nan 8.150 nan 0.000 0.443 203 M N -0.425 118.980 119.600 -0.324 0.000 2.213 203 M HA -0.143 4.339 4.480 0.004 0.000 0.263 203 M C 2.472 178.694 176.300 -0.130 0.000 1.062 203 M CA 1.475 56.601 55.300 -0.290 0.000 1.105 203 M CB -1.389 30.935 32.600 -0.461 0.000 1.385 203 M HN 0.521 nan 8.290 nan 0.000 0.417 204 A N -0.190 122.545 122.820 -0.141 0.000 1.933 204 A HA -0.220 4.102 4.320 0.004 0.000 0.218 204 A C 2.100 179.671 177.584 -0.022 0.000 1.175 204 A CA 2.041 54.021 52.037 -0.096 0.000 0.628 204 A CB -0.750 18.166 19.000 -0.139 0.000 0.814 204 A HN 0.593 nan 8.150 nan 0.000 0.444 205 E N -0.392 119.776 120.200 -0.054 0.000 2.106 205 E HA -0.155 4.198 4.350 0.004 0.000 0.192 205 E C 1.738 178.320 176.600 -0.031 0.000 0.984 205 E CA 1.159 57.535 56.400 -0.040 0.000 0.806 205 E CB -0.100 29.565 29.700 -0.058 0.000 0.750 205 E HN 0.501 nan 8.360 nan 0.000 0.458 206 I N 0.610 121.156 120.570 -0.039 0.000 2.252 206 I HA -0.231 3.941 4.170 0.004 0.000 0.245 206 I C 2.216 178.318 176.117 -0.026 0.000 1.102 206 I CA 1.162 62.431 61.300 -0.052 0.000 1.385 206 I CB -1.329 36.632 38.000 -0.064 0.000 1.064 206 I HN 0.281 nan 8.210 nan 0.000 0.414 207 Y N 2.205 122.445 120.300 -0.100 0.000 2.165 207 Y HA -0.279 4.273 4.550 0.004 0.000 0.286 207 Y C 2.678 178.528 175.900 -0.084 0.000 1.155 207 Y CA 2.086 60.137 58.100 -0.081 0.000 1.164 207 Y CB -0.275 38.141 38.460 -0.073 0.000 0.978 207 Y HN 0.061 nan 8.280 nan 0.000 0.513 208 K N -0.476 120.017 120.400 0.155 0.000 2.281 208 K HA -0.108 4.214 4.320 0.004 0.000 0.203 208 K C 1.746 178.313 176.600 -0.056 0.000 1.046 208 K CA 1.183 57.510 56.287 0.067 0.000 0.938 208 K CB -0.545 31.974 32.500 0.031 0.000 0.737 208 K HN 0.462 nan 8.250 nan 0.000 0.458 209 G N 0.463 109.196 108.800 -0.112 0.000 3.141 209 G HA2 0.130 4.093 3.960 0.004 0.000 0.218 209 G HA3 0.130 4.093 3.960 0.004 0.000 0.218 209 G C 0.153 174.885 174.900 -0.281 0.000 1.170 209 G CA -0.412 44.580 45.100 -0.179 0.000 0.769 209 G HN 0.064 nan 8.290 nan 0.000 0.546 210 L N 1.521 122.567 121.223 -0.295 0.000 2.360 210 L HA 0.266 4.608 4.340 0.004 0.000 0.276 210 L C -1.952 174.728 176.870 -0.317 0.000 1.121 210 L CA -1.706 52.918 54.840 -0.361 0.000 0.845 210 L CB 1.231 43.057 42.059 -0.388 0.000 1.143 210 L HN -0.067 nan 8.230 nan 0.000 0.452 211 P HA 0.023 nan 4.420 nan 0.000 0.271 211 P C 0.105 177.355 177.300 -0.083 0.000 1.244 211 P CA -0.374 62.573 63.100 -0.255 0.000 0.793 211 P CB 0.595 32.084 31.700 -0.351 0.000 0.984 212 D N 0.408 120.785 120.400 -0.037 0.000 2.182 212 D HA -0.152 4.490 4.640 0.004 0.000 0.201 212 D C 0.688 177.010 176.300 0.036 0.000 0.986 212 D CA 1.483 55.480 54.000 -0.005 0.000 0.847 212 D CB -0.295 40.505 40.800 0.000 0.000 0.942 212 D HN 0.541 nan 8.370 nan 0.000 0.467 213 D N -1.463 118.996 120.400 0.100 0.000 2.525 213 D HA -0.001 4.641 4.640 0.004 0.000 0.229 213 D C -0.194 176.198 176.300 0.155 0.000 1.202 213 D CA -0.507 53.554 54.000 0.101 0.000 0.828 213 D CB -0.668 40.178 40.800 0.077 0.000 1.008 213 D HN 0.054 nan 8.370 nan 0.000 0.493 214 W N 1.099 122.316 121.300 -0.137 0.000 2.647 214 W HA 0.484 5.146 4.660 0.004 0.000 0.353 214 W C 0.429 176.803 176.519 -0.242 0.000 1.080 214 W CA -0.711 56.525 57.345 -0.180 0.000 1.208 214 W CB 1.494 30.837 29.460 -0.195 0.000 1.396 214 W HN -0.386 nan 8.180 nan 0.000 0.573 215 K N 1.676 121.983 120.400 -0.155 0.000 2.340 215 K HA 0.672 4.994 4.320 0.004 0.000 0.244 215 K C -1.702 174.619 176.600 -0.465 0.000 0.973 215 K CA -1.368 54.713 56.287 -0.344 0.000 0.828 215 K CB 2.343 34.535 32.500 -0.514 0.000 1.226 215 K HN 0.230 nan 8.250 nan 0.000 0.437 216 L N 2.467 123.463 121.223 -0.378 0.000 2.343 216 L HA 0.469 4.811 4.340 0.004 0.000 0.278 216 L C -1.721 175.083 176.870 -0.110 0.000 0.996 216 L CA -0.323 54.382 54.840 -0.226 0.000 0.831 216 L CB 0.572 42.600 42.059 -0.052 0.000 1.232 216 L HN 0.362 nan 8.230 nan 0.000 0.413 217 F N 2.960 122.972 119.950 0.103 0.000 2.411 217 F HA 0.586 5.115 4.527 0.004 0.000 0.352 217 F C 0.566 176.440 175.800 0.123 0.000 1.123 217 F CA -0.882 57.180 58.000 0.104 0.000 1.044 217 F CB 1.608 40.653 39.000 0.075 0.000 1.135 217 F HN 0.535 nan 8.300 nan 0.000 0.461 218 S N 1.770 117.678 115.700 0.346 0.000 2.462 218 S HA 0.519 4.992 4.470 0.004 0.000 0.294 218 S C -0.655 174.092 174.600 0.245 0.000 1.144 218 S CA -0.867 57.514 58.200 0.301 0.000 1.088 218 S CB 1.899 65.298 63.200 0.332 0.000 1.009 218 S HN 0.691 nan 8.310 nan 0.000 0.484 219 E N 2.996 123.331 120.200 0.227 0.000 2.145 219 E HA 0.204 4.556 4.350 0.004 0.000 0.270 219 E C -0.231 176.483 176.600 0.191 0.000 0.906 219 E CA -0.760 55.707 56.400 0.112 0.000 0.761 219 E CB 0.610 30.354 29.700 0.074 0.000 1.116 219 E HN 0.925 nan 8.360 nan 0.000 0.408 220 H N 3.178 122.328 119.070 0.132 0.000 2.547 220 H HA 0.504 5.062 4.556 0.004 0.000 0.362 220 H C -0.792 174.619 175.328 0.140 0.000 1.181 220 H CA -0.653 55.455 56.048 0.100 0.000 1.376 220 H CB 1.344 31.130 29.762 0.040 0.000 1.488 220 H HN 0.374 nan 8.280 nan 0.000 0.583 221 K N 2.608 123.103 120.400 0.158 0.000 2.575 221 K HA 0.087 4.409 4.320 0.004 0.000 0.255 221 K C 0.644 177.210 176.600 -0.056 0.000 0.953 221 K CA -0.543 55.716 56.287 -0.046 0.000 0.840 221 K CB 2.517 34.928 32.500 -0.147 0.000 1.303 221 K HN 0.719 nan 8.250 nan 0.000 0.438 222 M N 3.370 122.932 119.600 -0.063 0.000 2.065 222 M HA -0.146 4.336 4.480 0.004 0.000 0.259 222 M C -0.240 176.121 176.300 0.103 0.000 1.069 222 M CA 1.821 57.145 55.300 0.041 0.000 1.110 222 M CB 0.087 32.786 32.600 0.164 0.000 1.328 222 M HN 0.617 nan 8.290 nan 0.000 0.405 223 Y N -2.500 117.736 120.300 -0.105 0.000 2.725 223 Y HA 0.531 5.084 4.550 0.005 0.000 0.333 223 Y C -1.077 174.719 175.900 -0.174 0.000 1.242 223 Y CA -1.700 56.324 58.100 -0.127 0.000 1.059 223 Y CB 0.380 38.822 38.460 -0.030 0.000 1.306 223 Y HN 0.324 nan 8.280 nan 0.000 0.454 224 E N 1.576 121.593 120.200 -0.305 0.000 7.504 224 E HA -0.115 4.237 4.350 0.004 0.000 0.337 224 E C -2.360 174.100 176.600 -0.234 0.000 0.701 224 E CA 0.451 56.582 56.400 -0.448 0.000 1.302 224 E CB 0.172 29.695 29.700 -0.295 0.000 0.927 224 E HN 0.666 nan 8.360 nan 0.000 0.263 225 P HA -0.045 nan 4.420 nan 0.000 0.223 225 P C 0.322 177.171 177.300 -0.752 0.000 1.151 225 P CA 1.258 64.110 63.100 -0.413 0.000 0.787 225 P CB 0.155 31.768 31.700 -0.144 0.000 0.788 226 A N -0.288 122.231 122.820 -0.502 0.000 2.409 226 A HA 0.344 4.666 4.320 0.004 0.000 0.262 226 A C -0.025 177.274 177.584 -0.475 0.000 1.113 226 A CA -0.244 51.572 52.037 -0.369 0.000 0.790 226 A CB -0.425 18.484 19.000 -0.152 0.000 1.046 226 A HN -0.008 nan 8.150 nan 0.000 0.496 227 F N 1.032 121.020 119.950 0.064 0.000 2.654 227 F HA 0.207 4.736 4.527 0.004 0.000 0.303 227 F C 0.902 176.730 175.800 0.047 0.000 1.099 227 F CA 0.112 58.142 58.000 0.050 0.000 1.270 227 F CB 0.032 39.033 39.000 0.002 0.000 1.024 227 F HN 0.808 nan 8.300 nan 0.000 0.548 228 Y N -0.235 120.107 120.300 0.070 0.000 2.846 228 Y HA 0.357 4.909 4.550 0.003 0.000 0.258 228 Y C 0.508 176.446 175.900 0.063 0.000 1.077 228 Y CA 0.365 58.499 58.100 0.056 0.000 1.270 228 Y CB 0.299 38.789 38.460 0.050 0.000 1.476 228 Y HN -0.145 nan 8.280 nan 0.000 0.460 229 S N -0.181 115.378 115.700 -0.234 0.000 2.564 229 S HA 0.759 5.232 4.470 0.004 0.000 0.274 229 S C -1.062 173.466 174.600 -0.120 0.000 1.124 229 S CA -0.395 57.624 58.200 -0.300 0.000 0.869 229 S CB 2.166 65.273 63.200 -0.155 0.000 1.105 229 S HN 0.101 nan 8.310 nan 0.000 0.472 230 T N 2.107 116.558 114.554 -0.173 0.000 2.916 230 T HA 0.426 4.778 4.350 0.004 0.000 0.298 230 T C 1.176 175.760 174.700 -0.193 0.000 1.031 230 T CA -0.611 61.403 62.100 -0.144 0.000 0.993 230 T CB 1.642 70.433 68.868 -0.128 0.000 1.045 230 T HN 0.524 nan 8.240 nan 0.000 0.454 231 V N 2.685 122.490 119.914 -0.181 0.000 2.233 231 V HA -0.083 4.039 4.120 0.004 0.000 0.247 231 V C 1.323 177.192 176.094 -0.374 0.000 1.050 231 V CA 1.487 63.637 62.300 -0.249 0.000 1.010 231 V CB -0.247 31.437 31.823 -0.232 0.000 0.637 231 V HN 0.728 nan 8.190 nan 0.000 0.444 232 V N 3.211 122.923 119.914 -0.336 0.000 2.125 232 V HA 0.111 4.233 4.120 0.004 0.000 0.263 232 V C 1.355 177.380 176.094 -0.116 0.000 1.365 232 V CA 0.048 62.198 62.300 -0.249 0.000 1.276 232 V CB 0.398 32.119 31.823 -0.170 0.000 1.350 232 V HN 0.643 nan 8.190 nan 0.000 0.487 233 Q N 2.128 121.819 119.800 -0.181 0.000 2.212 233 Q HA -0.021 4.321 4.340 0.004 0.000 0.199 233 Q C 0.184 176.153 176.000 -0.051 0.000 0.950 233 Q CA 1.555 57.286 55.803 -0.120 0.000 0.863 233 Q CB 0.419 29.037 28.738 -0.199 0.000 0.944 233 Q HN 0.785 nan 8.270 nan 0.000 0.465 234 D N -2.128 118.201 120.400 -0.120 0.000 2.664 234 D HA 0.045 4.687 4.640 0.004 0.000 0.292 234 D C 0.917 176.956 176.300 -0.435 0.000 1.214 234 D CA -0.487 53.398 54.000 -0.192 0.000 0.932 234 D CB -0.850 39.874 40.800 -0.126 0.000 1.420 234 D HN 0.126 nan 8.370 nan 0.000 0.471 235 W N 0.720 121.542 121.300 -0.796 0.000 2.364 235 W HA 0.022 4.684 4.660 0.003 0.000 0.281 235 W C 1.100 177.507 176.519 -0.187 0.000 1.219 235 W CA 1.322 58.314 57.345 -0.588 0.000 1.220 235 W CB -1.406 27.845 29.460 -0.348 0.000 1.127 235 W HN 0.458 nan 8.180 nan 0.000 0.556 236 G N 1.617 109.836 108.800 -0.968 0.000 2.453 236 G HA2 -0.295 3.667 3.960 0.004 0.000 0.215 236 G HA3 -0.295 3.667 3.960 0.004 0.000 0.215 236 G C 1.502 176.174 174.900 -0.380 0.000 1.201 236 G CA 2.388 46.943 45.100 -0.908 0.000 0.784 236 G HN 0.301 nan 8.290 nan 0.000 0.545 237 T N 0.964 115.319 114.554 -0.331 0.000 2.833 237 T HA -0.147 4.206 4.350 0.004 0.000 0.269 237 T C 2.315 176.993 174.700 -0.035 0.000 1.054 237 T CA 1.293 63.235 62.100 -0.263 0.000 1.135 237 T CB -0.257 68.345 68.868 -0.444 0.000 0.869 237 T HN 0.233 nan 8.240 nan 0.000 0.466 238 N N 0.428 119.129 118.700 0.003 0.000 2.142 238 N HA -0.089 4.653 4.740 0.004 0.000 0.186 238 N C 1.569 177.193 175.510 0.189 0.000 1.023 238 N CA 1.053 54.202 53.050 0.165 0.000 0.852 238 N CB -0.442 38.208 38.487 0.272 0.000 0.998 238 N HN 0.491 nan 8.380 nan 0.000 0.424 239 Y N 1.297 121.634 120.300 0.061 0.000 2.181 239 Y HA -0.071 4.481 4.550 0.004 0.000 0.288 239 Y C 2.155 178.089 175.900 0.057 0.000 1.146 239 Y CA 1.416 59.561 58.100 0.074 0.000 1.164 239 Y CB -0.428 38.020 38.460 -0.020 0.000 0.982 239 Y HN 0.037 nan 8.280 nan 0.000 0.515 240 L N -0.420 120.821 121.223 0.030 0.000 2.079 240 L HA -0.264 4.078 4.340 0.004 0.000 0.210 240 L C 2.385 179.267 176.870 0.020 0.000 1.081 240 L CA 1.557 56.412 54.840 0.026 0.000 0.752 240 L CB -0.609 41.565 42.059 0.193 0.000 0.896 240 L HN 0.306 nan 8.230 nan 0.000 0.433 241 I N -0.154 120.502 120.570 0.143 0.000 2.113 241 I HA -0.281 3.892 4.170 0.004 0.000 0.238 241 I C 2.840 178.970 176.117 0.022 0.000 1.070 241 I CA 1.293 62.683 61.300 0.150 0.000 1.332 241 I CB -0.526 37.667 38.000 0.322 0.000 1.044 241 I HN 0.178 nan 8.210 nan 0.000 0.402 242 A N 0.002 122.830 122.820 0.013 0.000 1.940 242 A HA -0.309 4.013 4.320 0.004 0.000 0.219 242 A C 2.228 179.743 177.584 -0.116 0.000 1.176 242 A CA 2.127 54.163 52.037 -0.001 0.000 0.631 242 A CB -0.670 18.362 19.000 0.054 0.000 0.814 242 A HN 0.448 nan 8.150 nan 0.000 0.446 243 Q N -0.588 119.029 119.800 -0.306 0.000 2.119 243 Q HA -0.082 4.260 4.340 0.004 0.000 0.201 243 Q C 2.014 177.911 176.000 -0.172 0.000 0.972 243 Q CA 2.339 57.965 55.803 -0.296 0.000 0.847 243 Q CB -0.720 27.720 28.738 -0.496 0.000 0.903 243 Q HN 0.583 nan 8.270 nan 0.000 0.433 244 T N 0.593 115.050 114.554 -0.161 0.000 2.812 244 T HA -0.029 4.324 4.350 0.004 0.000 0.264 244 T C 1.670 176.243 174.700 -0.211 0.000 1.042 244 T CA 1.215 63.222 62.100 -0.154 0.000 1.140 244 T CB -0.174 68.606 68.868 -0.148 0.000 0.870 244 T HN 0.212 nan 8.240 nan 0.000 0.445 245 L N 0.177 121.264 121.223 -0.227 0.000 2.027 245 L HA 0.212 4.554 4.340 0.004 0.000 0.206 245 L C 1.537 177.975 176.870 -0.720 0.000 1.074 245 L CA 0.927 55.509 54.840 -0.430 0.000 0.745 245 L CB -0.728 41.201 42.059 -0.216 0.000 0.898 245 L HN 0.511 nan 8.230 nan 0.000 0.433 246 G N -2.471 106.149 108.800 -0.301 0.000 2.369 246 G HA2 0.006 3.969 3.960 0.004 0.000 0.307 246 G HA3 0.006 3.969 3.960 0.004 0.000 0.307 246 G C -2.639 172.357 174.900 0.160 0.000 1.327 246 G CA -0.533 44.494 45.100 -0.122 0.000 0.963 246 G HN -0.252 nan 8.290 nan 0.000 0.590 247 P HA 0.001 nan 4.420 nan 0.000 0.219 247 P C 1.449 178.871 177.300 0.202 0.000 1.146 247 P CA 1.396 64.605 63.100 0.181 0.000 0.808 247 P CB 0.056 31.844 31.700 0.147 0.000 0.779 248 K N -1.120 119.433 120.400 0.254 0.000 2.418 248 K HA 0.222 4.544 4.320 0.004 0.000 0.195 248 K C 0.780 177.451 176.600 0.119 0.000 1.035 248 K CA 0.010 56.353 56.287 0.093 0.000 1.003 248 K CB 0.127 32.533 32.500 -0.157 0.000 0.793 248 K HN 0.045 nan 8.250 nan 0.000 0.494 249 A N 1.712 124.716 122.820 0.307 0.000 2.260 249 A HA 0.335 4.657 4.320 0.004 0.000 0.308 249 A C -0.561 177.177 177.584 0.257 0.000 1.254 249 A CA -0.444 51.756 52.037 0.272 0.000 0.874 249 A CB 0.483 19.679 19.000 0.327 0.000 1.153 249 A HN 0.106 nan 8.150 nan 0.000 0.527 250 Q N 0.454 120.458 119.800 0.340 0.000 2.605 250 Q HA 0.502 4.844 4.340 0.004 0.000 0.296 250 Q C -1.321 174.909 176.000 0.384 0.000 1.056 250 Q CA -0.844 55.186 55.803 0.379 0.000 0.778 250 Q CB 2.175 31.186 28.738 0.455 0.000 1.497 250 Q HN 0.761 nan 8.270 nan 0.000 0.443 251 C N 1.155 120.630 119.300 0.290 0.000 2.350 251 C HA 0.584 5.046 4.460 0.004 0.000 0.348 251 C C -0.539 174.495 174.990 0.074 0.000 1.260 251 C CA -0.652 58.510 59.018 0.240 0.000 1.966 251 C CB 0.011 27.938 27.740 0.312 0.000 2.380 251 C HN 0.532 nan 8.230 nan 0.000 0.535 252 L N 3.300 124.507 121.223 -0.028 0.000 2.295 252 L HA 0.588 4.930 4.340 0.004 0.000 0.285 252 L C -0.285 176.373 176.870 -0.354 0.000 1.035 252 L CA 0.078 54.739 54.840 -0.299 0.000 0.806 252 L CB 1.597 43.392 42.059 -0.440 0.000 1.214 252 L HN 0.547 nan 8.230 nan 0.000 0.426 253 V N 4.058 123.698 119.914 -0.457 0.000 2.328 253 V HA 0.333 4.455 4.120 0.004 0.000 0.278 253 V C -0.388 175.067 176.094 -1.065 0.000 1.021 253 V CA -0.793 61.160 62.300 -0.579 0.000 0.838 253 V CB 1.413 33.008 31.823 -0.381 0.000 0.999 253 V HN 0.650 nan 8.190 nan 0.000 0.447 254 D N 4.357 124.229 120.400 -0.879 0.000 2.329 254 D HA 0.299 4.941 4.640 0.004 0.000 0.232 254 D C 1.087 177.085 176.300 -0.502 0.000 1.088 254 D CA -0.358 53.123 54.000 -0.865 0.000 0.835 254 D CB 1.804 41.828 40.800 -1.294 0.000 1.078 254 D HN 0.365 nan 8.370 nan 0.000 0.495 255 L N 3.176 124.163 121.223 -0.394 0.000 1.991 255 L HA -0.213 4.129 4.340 0.004 0.000 0.221 255 L C 2.191 179.156 176.870 0.158 0.000 1.079 255 L CA 2.016 56.855 54.840 -0.002 0.000 0.778 255 L CB -0.288 41.848 42.059 0.128 0.000 0.893 255 L HN 0.560 nan 8.230 nan 0.000 0.437 256 G N -2.849 106.003 108.800 0.086 0.000 3.124 256 G HA2 -0.087 3.875 3.960 0.004 0.000 0.212 256 G HA3 -0.087 3.875 3.960 0.004 0.000 0.212 256 G C 0.809 175.823 174.900 0.190 0.000 1.181 256 G CA -0.163 45.028 45.100 0.150 0.000 0.803 256 G HN 0.562 nan 8.290 nan 0.000 0.529 257 H N -0.515 118.465 119.070 -0.151 0.000 2.519 257 H HA 0.178 4.737 4.556 0.004 0.000 0.289 257 H C -0.125 174.945 175.328 -0.429 0.000 1.040 257 H CA -0.390 55.449 56.048 -0.349 0.000 1.165 257 H CB 0.493 29.951 29.762 -0.505 0.000 1.462 257 H HN 0.414 nan 8.280 nan 0.000 0.555 258 H N -0.379 118.778 119.070 0.146 0.000 2.670 258 H HA 0.480 5.038 4.556 0.003 0.000 0.361 258 H C -0.072 175.340 175.328 0.139 0.000 1.169 258 H CA -0.555 55.583 56.048 0.150 0.000 1.198 258 H CB 1.117 30.954 29.762 0.126 0.000 1.700 258 H HN 0.235 nan 8.280 nan 0.000 0.542 259 A N 2.074 125.042 122.820 0.247 0.000 2.448 259 A HA 0.247 4.569 4.320 0.004 0.000 0.239 259 A C -2.151 175.529 177.584 0.161 0.000 1.080 259 A CA -1.017 51.131 52.037 0.184 0.000 0.779 259 A CB -0.592 18.486 19.000 0.130 0.000 1.026 259 A HN 0.540 nan 8.150 nan 0.000 0.499 260 P HA 0.061 nan 4.420 nan 0.000 0.265 260 P C -0.034 177.311 177.300 0.076 0.000 1.187 260 P CA 0.519 63.680 63.100 0.101 0.000 0.766 260 P CB 0.209 31.963 31.700 0.089 0.000 0.820 261 N N -1.492 117.243 118.700 0.058 0.000 2.815 261 N HA -0.143 4.599 4.740 0.004 0.000 0.247 261 N C -0.399 175.130 175.510 0.031 0.000 1.030 261 N CA 1.201 54.273 53.050 0.037 0.000 0.881 261 N CB -2.390 36.117 38.487 0.033 0.000 1.134 261 N HN 0.392 nan 8.380 nan 0.000 0.582 262 T N 1.547 116.130 114.554 0.048 0.000 2.946 262 T HA -0.019 4.334 4.350 0.004 0.000 0.311 262 T C 0.826 175.506 174.700 -0.033 0.000 1.063 262 T CA -0.118 62.001 62.100 0.031 0.000 1.139 262 T CB 0.666 69.583 68.868 0.082 0.000 0.994 262 T HN 0.147 nan 8.240 nan 0.000 0.547 263 N N 2.779 121.445 118.700 -0.056 0.000 2.482 263 N HA 0.129 4.871 4.740 0.004 0.000 0.242 263 N C 0.944 176.349 175.510 -0.175 0.000 1.100 263 N CA -0.171 52.821 53.050 -0.097 0.000 0.946 263 N CB 0.059 38.496 38.487 -0.084 0.000 1.227 263 N HN 0.546 nan 8.380 nan 0.000 0.508 264 I N 2.026 122.471 120.570 -0.209 0.000 2.353 264 I HA -0.225 3.947 4.170 0.004 0.000 0.248 264 I C 2.251 178.229 176.117 -0.232 0.000 1.119 264 I CA 0.716 61.830 61.300 -0.309 0.000 1.417 264 I CB 0.000 37.823 38.000 -0.296 0.000 1.078 264 I HN 0.537 nan 8.210 nan 0.000 0.421 265 E N 1.543 121.625 120.200 -0.195 0.000 2.160 265 E HA -0.313 4.039 4.350 0.004 0.000 0.195 265 E C 2.125 178.597 176.600 -0.214 0.000 0.991 265 E CA 1.518 57.795 56.400 -0.204 0.000 0.810 265 E CB -0.711 28.857 29.700 -0.220 0.000 0.742 265 E HN 0.569 nan 8.360 nan 0.000 0.466 266 M N 0.965 120.434 119.600 -0.218 0.000 2.086 266 M HA -0.101 4.381 4.480 0.004 0.000 0.261 266 M C 2.361 178.449 176.300 -0.353 0.000 1.067 266 M CA 1.421 56.583 55.300 -0.232 0.000 1.116 266 M CB -0.116 32.372 32.600 -0.187 0.000 1.348 266 M HN 0.021 nan 8.290 nan 0.000 0.407 267 I N -0.317 119.972 120.570 -0.468 0.000 2.194 267 I HA -0.309 3.863 4.170 0.004 0.000 0.246 267 I C 2.240 178.059 176.117 -0.498 0.000 1.093 267 I CA 1.220 62.054 61.300 -0.777 0.000 1.355 267 I CB -0.544 37.023 38.000 -0.722 0.000 1.046 267 I HN 0.181 nan 8.210 nan 0.000 0.413 268 V N 0.935 120.692 119.914 -0.261 0.000 2.332 268 V HA -0.327 3.795 4.120 0.004 0.000 0.248 268 V C 2.694 178.698 176.094 -0.149 0.000 1.055 268 V CA 2.082 64.312 62.300 -0.116 0.000 1.038 268 V CB -0.979 30.805 31.823 -0.066 0.000 0.651 268 V HN 0.524 nan 8.190 nan 0.000 0.450 269 A N -0.288 122.415 122.820 -0.195 0.000 1.877 269 A HA -0.189 4.133 4.320 0.004 0.000 0.216 269 A C 2.366 179.860 177.584 -0.150 0.000 1.186 269 A CA 1.447 53.378 52.037 -0.176 0.000 0.620 269 A CB -0.458 18.442 19.000 -0.166 0.000 0.822 269 A HN 0.400 nan 8.150 nan 0.000 0.443 270 R N -0.376 120.004 120.500 -0.200 0.000 2.081 270 R HA -0.061 4.281 4.340 0.004 0.000 0.235 270 R C 2.079 178.430 176.300 0.085 0.000 1.131 270 R CA 1.355 57.400 56.100 -0.093 0.000 0.960 270 R CB -0.969 29.096 30.300 -0.392 0.000 0.856 270 R HN 0.590 nan 8.270 nan 0.000 0.436 271 L N 0.198 121.416 121.223 -0.008 0.000 2.141 271 L HA -0.113 4.229 4.340 0.004 0.000 0.209 271 L C 2.429 179.396 176.870 0.162 0.000 1.094 271 L CA 0.892 55.847 54.840 0.190 0.000 0.763 271 L CB -0.342 41.824 42.059 0.177 0.000 0.908 271 L HN 0.105 nan 8.230 nan 0.000 0.437 272 I N -0.612 119.957 120.570 -0.003 0.000 2.163 272 I HA -0.319 3.854 4.170 0.004 0.000 0.240 272 I C 2.719 178.759 176.117 -0.127 0.000 1.081 272 I CA 1.252 62.458 61.300 -0.157 0.000 1.353 272 I CB -0.296 37.473 38.000 -0.384 0.000 1.054 272 I HN 0.341 nan 8.210 nan 0.000 0.407 273 Q N 0.679 120.399 119.800 -0.134 0.000 2.133 273 Q HA -0.231 4.112 4.340 0.004 0.000 0.208 273 Q C 1.463 177.245 176.000 -0.363 0.000 0.991 273 Q CA 1.957 57.598 55.803 -0.271 0.000 0.867 273 Q CB -0.016 28.518 28.738 -0.339 0.000 0.911 273 Q HN 0.454 nan 8.270 nan 0.000 0.417 274 F N -0.879 119.102 119.950 0.051 0.000 2.645 274 F HA 0.296 4.825 4.527 0.004 0.000 0.300 274 F C 1.262 177.180 175.800 0.198 0.000 1.115 274 F CA 0.430 58.513 58.000 0.139 0.000 1.355 274 F CB 0.633 39.740 39.000 0.178 0.000 1.026 274 F HN 0.184 nan 8.300 nan 0.000 0.536 275 G N 0.664 109.598 108.800 0.223 0.000 2.203 275 G HA2 -0.325 3.637 3.960 0.004 0.000 0.263 275 G HA3 -0.325 3.637 3.960 0.004 0.000 0.263 275 G C 0.962 176.035 174.900 0.287 0.000 1.012 275 G CA 0.193 45.426 45.100 0.222 0.000 0.749 275 G HN 0.243 nan 8.290 nan 0.000 0.512 276 K N -0.767 119.836 120.400 0.339 0.000 2.618 276 K HA 0.311 4.634 4.320 0.004 0.000 0.207 276 K C 0.306 177.093 176.600 0.313 0.000 1.058 276 K CA -0.535 55.955 56.287 0.338 0.000 1.086 276 K CB 0.692 33.429 32.500 0.395 0.000 0.827 276 K HN 0.383 nan 8.250 nan 0.000 0.481 277 L N 0.804 122.206 121.223 0.298 0.000 2.288 277 L HA 0.340 4.682 4.340 0.004 0.000 0.283 277 L C 1.135 178.143 176.870 0.229 0.000 1.072 277 L CA 0.106 55.109 54.840 0.271 0.000 0.862 277 L CB 0.846 43.098 42.059 0.323 0.000 1.245 277 L HN 0.233 nan 8.230 nan 0.000 0.432 278 G N 2.945 111.791 108.800 0.076 0.000 2.403 278 G HA2 0.366 4.328 3.960 0.004 0.000 0.216 278 G HA3 0.366 4.328 3.960 0.004 0.000 0.216 278 G C 0.562 175.159 174.900 -0.505 0.000 1.154 278 G CA 0.699 45.696 45.100 -0.171 0.000 0.784 278 G HN 0.939 nan 8.290 nan 0.000 0.538 279 G N -2.040 106.525 108.800 -0.392 0.000 2.430 279 G HA2 0.432 4.395 3.960 0.004 0.000 0.300 279 G HA3 0.432 4.395 3.960 0.004 0.000 0.300 279 G C -2.167 172.726 174.900 -0.011 0.000 1.330 279 G CA -0.822 44.139 45.100 -0.232 0.000 0.813 279 G HN 0.235 nan 8.290 nan 0.000 0.487 280 F N 0.911 120.899 119.950 0.063 0.000 2.536 280 F HA 0.568 5.097 4.527 0.003 0.000 0.322 280 F C -0.130 175.548 175.800 -0.203 0.000 1.144 280 F CA -0.640 57.242 58.000 -0.196 0.000 0.924 280 F CB 1.724 40.451 39.000 -0.454 0.000 1.181 280 F HN 0.495 nan 8.300 nan 0.000 0.438 281 H N 6.361 125.076 119.070 -0.593 0.000 2.652 281 H HA 0.270 4.828 4.556 0.004 0.000 0.298 281 H C -0.864 174.288 175.328 -0.293 0.000 1.076 281 H CA -0.583 55.284 56.048 -0.302 0.000 1.360 281 H CB 0.842 30.415 29.762 -0.316 0.000 1.421 281 H HN 0.400 nan 8.280 nan 0.000 0.464 282 F N 3.289 123.382 119.950 0.239 0.000 2.375 282 F HA 0.161 4.690 4.527 0.004 0.000 0.333 282 F C 0.562 176.436 175.800 0.123 0.000 1.104 282 F CA -0.298 57.849 58.000 0.244 0.000 1.149 282 F CB 0.991 40.125 39.000 0.222 0.000 1.190 282 F HN 0.739 nan 8.300 nan 0.000 0.533 283 N N -0.661 118.225 118.700 0.311 0.000 3.514 283 N HA 0.301 5.044 4.740 0.004 0.000 0.268 283 N C -2.345 173.272 175.510 0.178 0.000 1.391 283 N CA -0.977 52.185 53.050 0.186 0.000 0.821 283 N CB 0.843 39.388 38.487 0.096 0.000 1.563 283 N HN 0.341 nan 8.380 nan 0.000 0.426 284 D N -1.621 118.857 120.400 0.130 0.000 2.581 284 D HA 0.802 5.444 4.640 0.004 0.000 0.232 284 D C -1.289 175.065 176.300 0.089 0.000 1.143 284 D CA -0.056 54.014 54.000 0.117 0.000 0.881 284 D CB 2.173 43.042 40.800 0.115 0.000 1.500 284 D HN 0.811 nan 8.370 nan 0.000 0.458 285 S N 0.557 116.300 115.700 0.073 0.000 2.656 285 S HA 0.535 5.007 4.470 0.004 0.000 0.273 285 S C 0.061 174.652 174.600 -0.014 0.000 1.168 285 S CA -0.697 57.535 58.200 0.054 0.000 0.817 285 S CB 2.769 66.016 63.200 0.079 0.000 1.146 285 S HN 0.475 nan 8.310 nan 0.000 0.475 286 K N -1.204 119.140 120.400 -0.093 0.000 2.631 286 K HA 0.301 4.623 4.320 0.004 0.000 0.200 286 K C 0.300 176.631 176.600 -0.449 0.000 1.481 286 K CA 0.006 56.086 56.287 -0.344 0.000 1.087 286 K CB 0.099 32.241 32.500 -0.597 0.000 1.502 286 K HN 0.643 nan 8.250 nan 0.000 0.560 287 Y N -0.331 120.028 120.300 0.098 0.000 2.472 287 Y HA 0.400 4.952 4.550 0.003 0.000 0.288 287 Y C 1.455 177.448 175.900 0.154 0.000 1.154 287 Y CA 0.531 58.698 58.100 0.113 0.000 1.238 287 Y CB 0.507 39.031 38.460 0.107 0.000 1.287 287 Y HN 0.169 nan 8.280 nan 0.000 0.524 288 G N -1.074 107.911 108.800 0.309 0.000 3.100 288 G HA2 0.140 4.102 3.960 0.004 0.000 0.174 288 G HA3 0.140 4.102 3.960 0.004 0.000 0.174 288 G C -1.344 173.625 174.900 0.115 0.000 1.136 288 G CA -0.357 44.900 45.100 0.260 0.000 0.881 288 G HN -0.086 nan 8.290 nan 0.000 0.616 289 D N 0.859 121.247 120.400 -0.019 0.000 2.688 289 D HA 0.240 4.882 4.640 0.004 0.000 0.228 289 D C 0.572 176.883 176.300 0.019 0.000 1.116 289 D CA -0.288 53.685 54.000 -0.045 0.000 1.023 289 D CB 0.008 40.663 40.800 -0.241 0.000 1.100 289 D HN 0.159 nan 8.370 nan 0.000 0.487 290 D N 0.952 121.400 120.400 0.081 0.000 2.264 290 D HA -0.132 4.510 4.640 0.004 0.000 0.208 290 D C 0.260 176.597 176.300 0.061 0.000 0.966 290 D CA 0.512 54.572 54.000 0.101 0.000 0.864 290 D CB -0.025 40.861 40.800 0.142 0.000 0.933 290 D HN 0.401 nan 8.370 nan 0.000 0.499 291 D N -0.015 120.411 120.400 0.044 0.000 2.708 291 D HA -0.183 4.460 4.640 0.004 0.000 0.236 291 D C 0.004 176.302 176.300 -0.004 0.000 1.146 291 D CA 0.387 54.395 54.000 0.014 0.000 0.662 291 D CB -1.321 39.471 40.800 -0.013 0.000 1.059 291 D HN 0.328 nan 8.370 nan 0.000 0.428 292 L N 0.027 121.274 121.223 0.041 0.000 2.454 292 L HA 0.239 4.581 4.340 0.004 0.000 0.256 292 L C 0.949 177.865 176.870 0.076 0.000 1.136 292 L CA -0.788 54.084 54.840 0.053 0.000 0.804 292 L CB 0.445 42.552 42.059 0.080 0.000 1.181 292 L HN -0.189 nan 8.230 nan 0.000 0.469 293 D N 1.331 121.795 120.400 0.106 0.000 2.531 293 D HA 0.180 4.822 4.640 0.004 0.000 0.239 293 D C 0.176 176.550 176.300 0.124 0.000 1.144 293 D CA 0.228 54.309 54.000 0.134 0.000 0.869 293 D CB 0.607 41.484 40.800 0.128 0.000 1.160 293 D HN 0.579 nan 8.370 nan 0.000 0.484 294 A N 2.134 125.040 122.820 0.143 0.000 2.567 294 A HA 0.432 4.755 4.320 0.004 0.000 0.240 294 A C 1.627 179.295 177.584 0.139 0.000 1.053 294 A CA 0.428 52.567 52.037 0.169 0.000 0.755 294 A CB -0.292 18.833 19.000 0.208 0.000 0.978 294 A HN 1.005 nan 8.150 nan 0.000 0.507 295 G N 0.788 109.678 108.800 0.150 0.000 2.162 295 G HA2 -0.040 3.922 3.960 0.004 0.000 0.260 295 G HA3 -0.040 3.922 3.960 0.004 0.000 0.260 295 G C 1.008 175.974 174.900 0.110 0.000 0.976 295 G CA 1.073 46.255 45.100 0.137 0.000 0.655 295 G HN 2.023 nan 8.290 nan 0.000 0.533 296 A N -0.724 122.155 122.820 0.098 0.000 2.072 296 A HA 0.522 4.844 4.320 0.004 0.000 0.216 296 A C 2.160 179.788 177.584 0.073 0.000 1.156 296 A CA 1.760 53.846 52.037 0.081 0.000 0.701 296 A CB -0.089 18.959 19.000 0.080 0.000 0.816 296 A HN 0.483 nan 8.150 nan 0.000 0.458 297 I N -1.325 119.290 120.570 0.075 0.000 3.443 297 I HA 0.151 4.323 4.170 0.004 0.000 0.277 297 I C 0.217 176.371 176.117 0.062 0.000 1.169 297 I CA 0.780 62.113 61.300 0.055 0.000 1.419 297 I CB -0.667 37.352 38.000 0.033 0.000 1.331 297 I HN 0.221 nan 8.210 nan 0.000 0.458 298 E N 2.369 122.618 120.200 0.082 0.000 2.873 298 E HA 0.190 4.542 4.350 0.004 0.000 0.232 298 E C -1.817 174.864 176.600 0.135 0.000 1.123 298 E CA -1.387 55.071 56.400 0.097 0.000 0.809 298 E CB 1.787 31.530 29.700 0.071 0.000 1.366 298 E HN 0.123 nan 8.360 nan 0.000 0.400 299 P HA -0.203 nan 4.420 nan 0.000 0.219 299 P C 1.206 178.667 177.300 0.269 0.000 1.150 299 P CA 0.909 64.154 63.100 0.242 0.000 0.814 299 P CB 0.258 32.123 31.700 0.275 0.000 0.787 300 Y N 2.047 122.328 120.300 -0.032 0.000 2.200 300 Y HA -0.121 4.431 4.550 0.003 0.000 0.290 300 Y C 2.862 178.712 175.900 -0.083 0.000 1.137 300 Y CA 1.310 59.197 58.100 -0.355 0.000 1.163 300 Y CB -0.881 37.318 38.460 -0.435 0.000 0.988 300 Y HN -0.208 nan 8.280 nan 0.000 0.518 301 R N -0.313 120.160 120.500 -0.044 0.000 2.120 301 R HA -0.174 4.169 4.340 0.004 0.000 0.234 301 R C 2.144 178.404 176.300 -0.067 0.000 1.123 301 R CA 1.529 57.565 56.100 -0.108 0.000 0.975 301 R CB -0.573 29.712 30.300 -0.024 0.000 0.866 301 R HN 0.422 nan 8.270 nan 0.000 0.446 302 L N 0.438 121.696 121.223 0.059 0.000 2.046 302 L HA -0.106 4.236 4.340 0.004 0.000 0.208 302 L C 1.982 178.951 176.870 0.165 0.000 1.077 302 L CA 1.655 56.574 54.840 0.133 0.000 0.747 302 L CB -0.764 41.435 42.059 0.234 0.000 0.896 302 L HN 0.243 nan 8.230 nan 0.000 0.432 303 F N -0.284 119.673 119.950 0.011 0.000 2.134 303 F HA -0.200 4.329 4.527 0.003 0.000 0.299 303 F C 1.966 177.697 175.800 -0.116 0.000 1.097 303 F CA 1.730 59.736 58.000 0.010 0.000 1.264 303 F CB -0.334 38.657 39.000 -0.014 0.000 1.001 303 F HN 0.054 nan 8.300 nan 0.000 0.479 304 L N -0.634 120.349 121.223 -0.400 0.000 2.201 304 L HA -0.163 4.179 4.340 0.004 0.000 0.212 304 L C 2.321 178.947 176.870 -0.408 0.000 1.105 304 L CA 0.610 55.137 54.840 -0.521 0.000 0.775 304 L CB -0.818 40.967 42.059 -0.456 0.000 0.913 304 L HN 0.073 nan 8.230 nan 0.000 0.440 305 V N -0.553 119.152 119.914 -0.348 0.000 2.307 305 V HA -0.256 3.867 4.120 0.004 0.000 0.245 305 V C 2.262 178.069 176.094 -0.477 0.000 1.045 305 V CA 1.792 63.824 62.300 -0.446 0.000 1.024 305 V CB -0.540 30.898 31.823 -0.642 0.000 0.651 305 V HN 0.196 nan 8.190 nan 0.000 0.449 306 F N 1.021 120.773 119.950 -0.330 0.000 2.216 306 F HA -0.168 4.361 4.527 0.004 0.000 0.300 306 F C 2.326 177.951 175.800 -0.292 0.000 1.085 306 F CA 1.890 59.737 58.000 -0.254 0.000 1.326 306 F CB -0.724 38.154 39.000 -0.202 0.000 1.027 306 F HN 0.236 nan 8.300 nan 0.000 0.497 307 N N 0.270 118.765 118.700 -0.342 0.000 2.137 307 N HA -0.201 4.541 4.740 0.004 0.000 0.190 307 N C 1.716 177.097 175.510 -0.215 0.000 1.017 307 N CA 1.560 54.380 53.050 -0.383 0.000 0.859 307 N CB -0.098 38.041 38.487 -0.581 0.000 1.002 307 N HN 0.110 nan 8.380 nan 0.000 0.428 308 E N 0.127 120.196 120.200 -0.219 0.000 2.107 308 E HA -0.046 4.307 4.350 0.004 0.000 0.191 308 E C 2.132 178.674 176.600 -0.097 0.000 0.982 308 E CA 0.444 56.744 56.400 -0.167 0.000 0.809 308 E CB -0.294 29.290 29.700 -0.194 0.000 0.756 308 E HN 0.469 nan 8.360 nan 0.000 0.459 309 L N 0.342 121.534 121.223 -0.051 0.000 2.017 309 L HA -0.155 4.187 4.340 0.004 0.000 0.208 309 L C 2.507 179.492 176.870 0.190 0.000 1.073 309 L CA 0.884 55.809 54.840 0.143 0.000 0.745 309 L CB -0.562 41.598 42.059 0.167 0.000 0.894 309 L HN -0.011 nan 8.230 nan 0.000 0.432 310 V N -0.145 119.852 119.914 0.138 0.000 2.427 310 V HA -0.288 3.834 4.120 0.004 0.000 0.248 310 V C 2.106 178.224 176.094 0.040 0.000 1.051 310 V CA 2.018 64.387 62.300 0.114 0.000 1.048 310 V CB -0.507 31.346 31.823 0.050 0.000 0.666 310 V HN 0.463 nan 8.190 nan 0.000 0.456 311 D N 0.220 120.609 120.400 -0.018 0.000 2.218 311 D HA -0.128 4.514 4.640 0.004 0.000 0.204 311 D C 2.073 178.344 176.300 -0.048 0.000 0.976 311 D CA 1.216 55.190 54.000 -0.043 0.000 0.853 311 D CB -0.045 40.710 40.800 -0.076 0.000 0.939 311 D HN 0.392 nan 8.370 nan 0.000 0.481 312 A N 0.436 123.223 122.820 -0.055 0.000 1.877 312 A HA -0.224 4.098 4.320 0.004 0.000 0.216 312 A C 2.164 179.733 177.584 -0.024 0.000 1.186 312 A CA 1.836 53.806 52.037 -0.112 0.000 0.620 312 A CB -0.777 18.074 19.000 -0.248 0.000 0.822 312 A HN 0.435 nan 8.150 nan 0.000 0.443 313 E N -0.192 120.042 120.200 0.057 0.000 2.106 313 E HA -0.050 4.302 4.350 0.004 0.000 0.192 313 E C 2.008 178.624 176.600 0.027 0.000 0.984 313 E CA 0.925 57.366 56.400 0.067 0.000 0.806 313 E CB -0.263 29.499 29.700 0.104 0.000 0.750 313 E HN 0.513 nan 8.360 nan 0.000 0.458 314 A N 1.225 124.051 122.820 0.010 0.000 1.969 314 A HA -0.110 4.212 4.320 0.004 0.000 0.218 314 A C 2.049 179.624 177.584 -0.016 0.000 1.169 314 A CA 1.112 53.146 52.037 -0.004 0.000 0.635 314 A CB -0.308 18.684 19.000 -0.013 0.000 0.810 314 A HN 0.179 nan 8.150 nan 0.000 0.445 315 R N -1.387 119.096 120.500 -0.029 0.000 2.310 315 R HA 0.196 4.538 4.340 0.004 0.000 0.202 315 R C 1.105 177.387 176.300 -0.031 0.000 0.933 315 R CA 0.509 56.585 56.100 -0.039 0.000 1.054 315 R CB -0.047 30.214 30.300 -0.064 0.000 0.985 315 R HN 0.664 nan 8.270 nan 0.000 0.489 316 G N 1.475 110.266 108.800 -0.015 0.000 2.160 316 G HA2 -0.246 3.716 3.960 0.004 0.000 0.244 316 G HA3 -0.246 3.716 3.960 0.004 0.000 0.244 316 G C 0.220 175.119 174.900 -0.001 0.000 1.022 316 G CA 0.005 45.105 45.100 -0.001 0.000 0.741 316 G HN 0.130 nan 8.290 nan 0.000 0.508 317 V N 0.962 120.865 119.914 -0.020 0.000 2.694 317 V HA 0.186 4.309 4.120 0.004 0.000 0.306 317 V C 0.943 177.064 176.094 0.044 0.000 1.054 317 V CA 0.264 62.549 62.300 -0.024 0.000 1.161 317 V CB 0.993 32.748 31.823 -0.113 0.000 0.916 317 V HN 0.298 nan 8.190 nan 0.000 0.490 318 K N 2.950 123.387 120.400 0.061 0.000 2.110 318 K HA 0.467 4.789 4.320 0.004 0.000 0.263 318 K C 1.065 177.765 176.600 0.167 0.000 0.975 318 K CA 0.324 56.672 56.287 0.103 0.000 0.895 318 K CB 1.412 33.962 32.500 0.084 0.000 1.060 318 K HN 1.057 nan 8.250 nan 0.000 0.448 319 G N 2.168 111.104 108.800 0.227 0.000 2.225 319 G HA2 -0.285 3.677 3.960 0.004 0.000 0.267 319 G HA3 -0.285 3.677 3.960 0.004 0.000 0.267 319 G C -0.284 174.868 174.900 0.420 0.000 1.024 319 G CA 0.116 45.440 45.100 0.374 0.000 0.784 319 G HN 0.485 nan 8.290 nan 0.000 0.507 320 F N 2.039 121.977 119.950 -0.020 0.000 2.368 320 F HA 0.612 5.141 4.527 0.004 0.000 0.362 320 F C 0.319 175.945 175.800 -0.291 0.000 1.137 320 F CA -1.810 56.157 58.000 -0.054 0.000 1.161 320 F CB 0.263 39.232 39.000 -0.052 0.000 1.265 320 F HN 0.197 nan 8.300 nan 0.000 0.530 321 H N 5.564 124.458 119.070 -0.293 0.000 2.379 321 H HA 0.281 4.839 4.556 0.004 0.000 0.229 321 H C -2.273 172.807 175.328 -0.413 0.000 1.423 321 H CA -1.732 54.114 56.048 -0.338 0.000 1.375 321 H CB -0.237 29.449 29.762 -0.127 0.000 1.592 321 H HN 0.410 nan 8.280 nan 0.000 0.507 322 P HA 0.129 nan 4.420 nan 0.000 0.267 322 P C -0.289 176.693 177.300 -0.530 0.000 1.200 322 P CA -0.266 62.492 63.100 -0.570 0.000 0.772 322 P CB 1.124 32.384 31.700 -0.734 0.000 0.855 323 A N 3.059 125.666 122.820 -0.356 0.000 2.582 323 A HA 0.279 4.601 4.320 0.004 0.000 0.336 323 A C -0.085 177.436 177.584 -0.105 0.000 1.445 323 A CA -0.583 51.337 52.037 -0.195 0.000 0.997 323 A CB -0.815 18.200 19.000 0.025 0.000 1.148 323 A HN 0.637 nan 8.150 nan 0.000 0.514 324 H N 1.364 120.485 119.070 0.086 0.000 2.582 324 H HA 0.529 5.087 4.556 0.004 0.000 0.345 324 H C 0.027 175.485 175.328 0.217 0.000 1.104 324 H CA 0.102 56.305 56.048 0.258 0.000 1.390 324 H CB 1.151 31.180 29.762 0.446 0.000 1.461 324 H HN 0.699 nan 8.280 nan 0.000 0.551 325 M N 2.926 122.766 119.600 0.401 0.000 2.531 325 M HA 0.409 4.891 4.480 0.004 0.000 0.286 325 M C -1.668 174.723 176.300 0.151 0.000 1.232 325 M CA -0.797 54.578 55.300 0.125 0.000 0.877 325 M CB 2.172 34.672 32.600 -0.166 0.000 1.726 325 M HN 0.531 nan 8.290 nan 0.000 0.463 326 I N 2.155 122.751 120.570 0.043 0.000 2.385 326 I HA 0.295 4.467 4.170 0.004 0.000 0.294 326 I C -0.799 175.266 176.117 -0.087 0.000 0.988 326 I CA -0.212 61.132 61.300 0.073 0.000 1.265 326 I CB 1.291 39.318 38.000 0.046 0.000 1.388 326 I HN 0.488 nan 8.210 nan 0.000 0.480 327 D N 6.523 126.905 120.400 -0.030 0.000 2.402 327 D HA 0.378 5.020 4.640 0.004 0.000 0.252 327 D C -1.013 175.298 176.300 0.019 0.000 1.294 327 D CA -0.230 53.762 54.000 -0.014 0.000 0.948 327 D CB 0.989 41.807 40.800 0.030 0.000 1.202 327 D HN 0.494 nan 8.370 nan 0.000 0.561 328 Q N 0.592 120.375 119.800 -0.029 0.000 2.501 328 Q HA 0.572 4.914 4.340 0.004 0.000 0.288 328 Q C -1.286 174.539 176.000 -0.293 0.000 1.051 328 Q CA -1.068 54.651 55.803 -0.141 0.000 0.788 328 Q CB 2.424 31.066 28.738 -0.159 0.000 1.469 328 Q HN 0.238 nan 8.270 nan 0.000 0.416 329 S N 0.103 115.572 115.700 -0.384 0.000 2.605 329 S HA 0.451 4.923 4.470 0.004 0.000 0.308 329 S C -1.753 172.577 174.600 -0.449 0.000 1.113 329 S CA -0.539 57.482 58.200 -0.299 0.000 1.049 329 S CB 0.280 63.440 63.200 -0.068 0.000 1.001 329 S HN 0.577 nan 8.310 nan 0.000 0.480 330 H N 4.106 123.217 119.070 0.067 0.000 2.690 330 H HA 0.416 4.975 4.556 0.004 0.000 0.280 330 H C 0.475 175.853 175.328 0.083 0.000 1.138 330 H CA -0.790 55.296 56.048 0.063 0.000 1.241 330 H CB 0.575 30.360 29.762 0.038 0.000 1.394 330 H HN 0.482 nan 8.280 nan 0.000 0.489 331 N N 1.687 120.475 118.700 0.148 0.000 2.405 331 N HA -0.051 4.691 4.740 0.004 0.000 0.175 331 N C 0.973 176.592 175.510 0.181 0.000 1.051 331 N CA 0.683 53.836 53.050 0.171 0.000 0.899 331 N CB 0.814 39.405 38.487 0.173 0.000 1.000 331 N HN 0.488 nan 8.380 nan 0.000 0.451 332 V N -2.517 117.483 119.914 0.143 0.000 3.078 332 V HA 0.443 4.565 4.120 0.004 0.000 0.344 332 V C 0.125 176.273 176.094 0.090 0.000 1.409 332 V CA -0.279 62.082 62.300 0.101 0.000 1.146 332 V CB -0.289 31.572 31.823 0.064 0.000 1.126 332 V HN 0.152 nan 8.190 nan 0.000 0.513 333 T N -3.911 110.710 114.554 0.111 0.000 2.812 333 T HA 0.462 4.814 4.350 0.004 0.000 0.294 333 T C -1.206 173.538 174.700 0.074 0.000 1.159 333 T CA -0.355 61.795 62.100 0.083 0.000 1.008 333 T CB 2.129 71.041 68.868 0.074 0.000 1.289 333 T HN 0.146 nan 8.240 nan 0.000 0.514 334 D N 1.332 121.758 120.400 0.044 0.000 2.339 334 D HA 0.247 4.890 4.640 0.004 0.000 0.256 334 D C -1.527 174.729 176.300 -0.074 0.000 1.214 334 D CA -1.917 52.103 54.000 0.034 0.000 0.877 334 D CB 1.417 42.264 40.800 0.078 0.000 1.111 334 D HN 0.114 nan 8.370 nan 0.000 0.478 335 P HA -0.158 nan 4.420 nan 0.000 0.216 335 P C 1.593 178.648 177.300 -0.408 0.000 1.154 335 P CA 1.090 64.018 63.100 -0.286 0.000 0.865 335 P CB 0.233 31.878 31.700 -0.092 0.000 0.789 336 I N -0.673 119.726 120.570 -0.285 0.000 2.286 336 I HA -0.226 3.946 4.170 0.004 0.000 0.248 336 I C 2.255 178.083 176.117 -0.482 0.000 1.115 336 I CA 1.497 62.566 61.300 -0.385 0.000 1.392 336 I CB -0.628 37.108 38.000 -0.441 0.000 1.065 336 I HN 0.032 nan 8.210 nan 0.000 0.418 337 E N 0.334 120.255 120.200 -0.464 0.000 2.046 337 E HA -0.145 4.208 4.350 0.004 0.000 0.190 337 E C 2.355 178.817 176.600 -0.231 0.000 0.982 337 E CA 1.312 57.500 56.400 -0.353 0.000 0.800 337 E CB -0.135 29.440 29.700 -0.208 0.000 0.756 337 E HN 0.302 nan 8.360 nan 0.000 0.449 338 S N 1.103 116.664 115.700 -0.232 0.000 2.370 338 S HA -0.110 4.362 4.470 0.004 0.000 0.226 338 S C 2.031 176.527 174.600 -0.174 0.000 1.033 338 S CA 0.816 58.921 58.200 -0.158 0.000 1.011 338 S CB -0.163 62.973 63.200 -0.107 0.000 0.852 338 S HN 0.170 nan 8.310 nan 0.000 0.457 339 L N 0.615 121.645 121.223 -0.321 0.000 2.093 339 L HA -0.077 4.265 4.340 0.004 0.000 0.208 339 L C 2.150 178.939 176.870 -0.135 0.000 1.085 339 L CA 0.989 55.711 54.840 -0.198 0.000 0.755 339 L CB -0.450 41.462 42.059 -0.246 0.000 0.904 339 L HN 0.314 nan 8.230 nan 0.000 0.435 340 I N -0.039 120.426 120.570 -0.174 0.000 2.142 340 I HA -0.309 3.863 4.170 0.004 0.000 0.240 340 I C 2.142 178.211 176.117 -0.080 0.000 1.078 340 I CA 1.271 62.491 61.300 -0.134 0.000 1.343 340 I CB -0.298 37.598 38.000 -0.174 0.000 1.046 340 I HN 0.331 nan 8.210 nan 0.000 0.405 341 N N 0.242 118.899 118.700 -0.072 0.000 2.331 341 N HA -0.094 4.648 4.740 0.004 0.000 0.180 341 N C 1.962 177.465 175.510 -0.011 0.000 1.019 341 N CA 1.054 54.084 53.050 -0.033 0.000 0.881 341 N CB -0.155 38.320 38.487 -0.021 0.000 0.972 341 N HN 0.210 nan 8.380 nan 0.000 0.435 342 S N 0.762 116.461 115.700 -0.002 0.000 2.355 342 S HA -0.020 4.452 4.470 0.004 0.000 0.222 342 S C 2.112 176.710 174.600 -0.003 0.000 1.031 342 S CA 0.990 59.207 58.200 0.028 0.000 0.993 342 S CB -0.280 62.961 63.200 0.068 0.000 0.859 342 S HN 0.473 nan 8.310 nan 0.000 0.453 343 A N 2.338 125.146 122.820 -0.020 0.000 1.908 343 A HA -0.206 4.117 4.320 0.004 0.000 0.218 343 A C 1.877 179.444 177.584 -0.029 0.000 1.181 343 A CA 1.830 53.852 52.037 -0.026 0.000 0.627 343 A CB -0.945 18.040 19.000 -0.024 0.000 0.818 343 A HN 0.630 nan 8.150 nan 0.000 0.445 344 N N -0.950 117.734 118.700 -0.026 0.000 2.084 344 N HA -0.192 4.550 4.740 0.004 0.000 0.190 344 N C 1.854 177.339 175.510 -0.042 0.000 1.030 344 N CA 1.297 54.331 53.050 -0.028 0.000 0.849 344 N CB -0.181 38.293 38.487 -0.022 0.000 1.012 344 N HN 0.473 nan 8.380 nan 0.000 0.423 345 E N 1.272 121.456 120.200 -0.026 0.000 2.118 345 E HA -0.106 4.247 4.350 0.004 0.000 0.195 345 E C 1.746 178.315 176.600 -0.052 0.000 0.992 345 E CA 0.946 57.339 56.400 -0.012 0.000 0.804 345 E CB -0.136 29.582 29.700 0.031 0.000 0.741 345 E HN 0.364 nan 8.360 nan 0.000 0.458 346 I N -0.224 120.285 120.570 -0.102 0.000 2.252 346 I HA -0.239 3.933 4.170 0.004 0.000 0.245 346 I C 2.461 178.315 176.117 -0.438 0.000 1.102 346 I CA 1.037 62.199 61.300 -0.230 0.000 1.385 346 I CB -0.191 37.616 38.000 -0.322 0.000 1.064 346 I HN 0.027 nan 8.210 nan 0.000 0.414 347 R N 0.106 120.445 120.500 -0.268 0.000 2.115 347 R HA -0.121 4.221 4.340 0.004 0.000 0.230 347 R C 2.414 178.564 176.300 -0.249 0.000 1.111 347 R CA 0.834 56.774 56.100 -0.267 0.000 0.976 347 R CB -0.247 30.015 30.300 -0.063 0.000 0.870 347 R HN 0.321 nan 8.270 nan 0.000 0.445 348 R N 0.652 121.046 120.500 -0.177 0.000 2.070 348 R HA -0.111 4.231 4.340 0.004 0.000 0.233 348 R C 2.115 178.334 176.300 -0.134 0.000 1.137 348 R CA 1.638 57.664 56.100 -0.124 0.000 0.945 348 R CB -0.244 30.017 30.300 -0.065 0.000 0.845 348 R HN 0.183 nan 8.270 nan 0.000 0.430 349 A N 0.013 122.752 122.820 -0.137 0.000 1.933 349 A HA -0.219 4.103 4.320 0.004 0.000 0.218 349 A C 2.002 179.416 177.584 -0.284 0.000 1.175 349 A CA 1.331 53.362 52.037 -0.010 0.000 0.628 349 A CB -0.823 18.270 19.000 0.154 0.000 0.814 349 A HN 0.648 nan 8.150 nan 0.000 0.444 350 Y N 0.696 120.358 120.300 -1.063 0.000 2.200 350 Y HA -0.042 4.510 4.550 0.003 0.000 0.290 350 Y C 2.552 178.146 175.900 -0.510 0.000 1.137 350 Y CA 1.005 58.368 58.100 -1.229 0.000 1.163 350 Y CB -0.628 36.755 38.460 -1.795 0.000 0.988 350 Y HN 0.294 nan 8.280 nan 0.000 0.518 351 A N 0.307 122.830 122.820 -0.494 0.000 1.898 351 A HA -0.225 4.097 4.320 0.004 0.000 0.216 351 A C 2.105 179.549 177.584 -0.233 0.000 1.181 351 A CA 1.869 53.671 52.037 -0.392 0.000 0.620 351 A CB -0.727 18.143 19.000 -0.218 0.000 0.819 351 A HN 0.662 nan 8.150 nan 0.000 0.442 352 Q N -0.499 119.253 119.800 -0.079 0.000 2.084 352 Q HA -0.066 4.276 4.340 0.004 0.000 0.202 352 Q C 2.363 178.527 176.000 0.274 0.000 0.978 352 Q CA 1.341 57.198 55.803 0.090 0.000 0.844 352 Q CB -0.427 28.394 28.738 0.139 0.000 0.898 352 Q HN 0.666 nan 8.270 nan 0.000 0.426 353 A N 0.983 123.931 122.820 0.214 0.000 1.972 353 A HA -0.148 4.174 4.320 0.004 0.000 0.219 353 A C 2.031 179.573 177.584 -0.070 0.000 1.169 353 A CA 1.081 53.133 52.037 0.026 0.000 0.635 353 A CB -0.592 18.321 19.000 -0.146 0.000 0.810 353 A HN 0.300 nan 8.150 nan 0.000 0.446 354 L N -0.755 120.343 121.223 -0.209 0.000 2.217 354 L HA -0.066 4.276 4.340 0.004 0.000 0.211 354 L C 2.075 178.881 176.870 -0.107 0.000 1.107 354 L CA 0.533 55.240 54.840 -0.222 0.000 0.783 354 L CB -0.345 41.485 42.059 -0.381 0.000 0.919 354 L HN 0.369 nan 8.230 nan 0.000 0.442 355 L N -0.775 120.412 121.223 -0.059 0.000 2.478 355 L HA 0.013 4.355 4.340 0.004 0.000 0.223 355 L C 0.809 177.692 176.870 0.021 0.000 1.140 355 L CA -0.233 54.591 54.840 -0.026 0.000 0.842 355 L CB -0.183 41.859 42.059 -0.028 0.000 0.953 355 L HN -0.035 nan 8.230 nan 0.000 0.452 356 V N 1.101 121.053 119.914 0.064 0.000 2.673 356 V HA -0.125 3.997 4.120 0.004 0.000 0.303 356 V C 0.552 176.673 176.094 0.045 0.000 1.046 356 V CA 0.125 62.479 62.300 0.090 0.000 1.126 356 V CB 0.684 32.574 31.823 0.110 0.000 0.934 356 V HN 0.152 nan 8.190 nan 0.000 0.487 357 D N 5.264 125.697 120.400 0.055 0.000 2.470 357 D HA 0.079 4.721 4.640 0.004 0.000 0.226 357 D C 1.411 177.731 176.300 0.032 0.000 1.196 357 D CA -0.303 53.718 54.000 0.035 0.000 0.979 357 D CB 0.384 41.212 40.800 0.046 0.000 1.059 357 D HN 0.373 nan 8.370 nan 0.000 0.515 358 R N 2.473 122.981 120.500 0.014 0.000 2.105 358 R HA -0.158 4.184 4.340 0.004 0.000 0.239 358 R C 1.820 178.113 176.300 -0.011 0.000 1.135 358 R CA 1.235 57.337 56.100 0.003 0.000 0.967 358 R CB -0.820 29.476 30.300 -0.008 0.000 0.861 358 R HN 0.455 nan 8.270 nan 0.000 0.442 359 A N 1.434 124.241 122.820 -0.022 0.000 1.858 359 A HA -0.079 4.244 4.320 0.004 0.000 0.216 359 A C 2.463 179.998 177.584 -0.081 0.000 1.190 359 A CA 1.981 53.991 52.037 -0.045 0.000 0.617 359 A CB -0.700 18.275 19.000 -0.042 0.000 0.827 359 A HN 0.359 nan 8.150 nan 0.000 0.443 360 A N -0.749 122.026 122.820 -0.075 0.000 1.933 360 A HA -0.003 4.319 4.320 0.004 0.000 0.218 360 A C 2.138 179.628 177.584 -0.157 0.000 1.175 360 A CA 1.727 53.665 52.037 -0.165 0.000 0.628 360 A CB -0.621 18.365 19.000 -0.023 0.000 0.814 360 A HN 0.689 nan 8.150 nan 0.000 0.444 361 L N 0.972 122.214 121.223 0.032 0.000 2.017 361 L HA -0.162 4.180 4.340 0.004 0.000 0.208 361 L C 2.755 179.651 176.870 0.043 0.000 1.073 361 L CA 2.935 57.845 54.840 0.117 0.000 0.745 361 L CB -0.815 41.300 42.059 0.093 0.000 0.894 361 L HN 0.507 nan 8.230 nan 0.000 0.432 362 S N -1.144 114.546 115.700 -0.017 0.000 2.419 362 S HA -0.088 4.384 4.470 0.004 0.000 0.233 362 S C 2.049 176.615 174.600 -0.058 0.000 1.016 362 S CA 0.839 59.022 58.200 -0.028 0.000 0.974 362 S CB -1.402 61.775 63.200 -0.037 0.000 0.786 362 S HN 0.525 nan 8.310 nan 0.000 0.492 363 G N -0.016 108.698 108.800 -0.143 0.000 2.394 363 G HA2 -0.036 3.926 3.960 0.004 0.000 0.215 363 G HA3 -0.036 3.926 3.960 0.004 0.000 0.215 363 G C 1.135 175.938 174.900 -0.162 0.000 1.165 363 G CA 0.594 45.568 45.100 -0.209 0.000 0.784 363 G HN 0.577 nan 8.290 nan 0.000 0.535 364 Y N 0.987 121.286 120.300 -0.001 0.000 2.373 364 Y HA 0.007 4.559 4.550 0.004 0.000 0.293 364 Y C 3.061 178.961 175.900 -0.001 0.000 1.129 364 Y CA 0.910 59.011 58.100 0.001 0.000 1.226 364 Y CB -0.325 38.138 38.460 0.005 0.000 1.000 364 Y HN 0.276 nan 8.280 nan 0.000 0.549 365 Q N -0.410 119.467 119.800 0.129 0.000 2.083 365 Q HA -0.196 4.146 4.340 0.004 0.000 0.198 365 Q C 2.048 178.074 176.000 0.043 0.000 0.969 365 Q CA 1.451 57.297 55.803 0.072 0.000 0.838 365 Q CB -0.088 28.674 28.738 0.041 0.000 0.900 365 Q HN 0.309 nan 8.270 nan 0.000 0.436 366 E N 1.798 122.012 120.200 0.023 0.000 2.072 366 E HA -0.180 4.172 4.350 0.004 0.000 0.191 366 E C 1.127 177.738 176.600 0.019 0.000 0.985 366 E CA 1.572 57.978 56.400 0.009 0.000 0.801 366 E CB -0.069 29.624 29.700 -0.011 0.000 0.750 366 E HN 0.419 nan 8.360 nan 0.000 0.452 367 D N -0.597 119.824 120.400 0.034 0.000 2.336 367 D HA -0.057 4.585 4.640 0.004 0.000 0.228 367 D C -0.379 175.955 176.300 0.057 0.000 1.120 367 D CA -0.026 53.999 54.000 0.042 0.000 0.839 367 D CB -0.485 40.342 40.800 0.046 0.000 0.932 367 D HN 0.078 nan 8.370 nan 0.000 0.509 368 N N 1.443 120.177 118.700 0.057 0.000 2.727 368 N HA -0.175 4.567 4.740 0.004 0.000 0.249 368 N C -0.757 174.786 175.510 0.054 0.000 1.048 368 N CA 0.882 53.961 53.050 0.049 0.000 0.714 368 N CB -1.282 37.223 38.487 0.029 0.000 0.959 368 N HN 0.427 nan 8.380 nan 0.000 0.544 369 D N 0.216 120.670 120.400 0.091 0.000 2.563 369 D HA 0.443 5.085 4.640 0.004 0.000 0.222 369 D C 1.267 177.566 176.300 -0.002 0.000 1.145 369 D CA 0.235 54.269 54.000 0.057 0.000 1.001 369 D CB 0.250 41.133 40.800 0.138 0.000 1.049 369 D HN 0.343 nan 8.370 nan 0.000 0.515 370 A N 3.514 126.331 122.820 -0.005 0.000 1.903 370 A HA -0.224 4.098 4.320 0.004 0.000 0.219 370 A C 2.102 179.655 177.584 -0.051 0.000 1.191 370 A CA 1.241 53.269 52.037 -0.015 0.000 0.638 370 A CB -0.637 18.359 19.000 -0.007 0.000 0.823 370 A HN 0.600 nan 8.150 nan 0.000 0.451 371 L N -1.426 119.752 121.223 -0.075 0.000 1.989 371 L HA -0.196 4.147 4.340 0.004 0.000 0.211 371 L C 2.516 179.279 176.870 -0.179 0.000 1.071 371 L CA 1.973 56.753 54.840 -0.100 0.000 0.749 371 L CB -0.232 41.773 42.059 -0.089 0.000 0.890 371 L HN 0.304 nan 8.230 nan 0.000 0.431 372 M N -0.778 118.623 119.600 -0.333 0.000 2.296 372 M HA -0.078 4.404 4.480 0.004 0.000 0.265 372 M C 2.335 178.310 176.300 -0.541 0.000 1.064 372 M CA 1.471 56.390 55.300 -0.635 0.000 1.109 372 M CB -1.532 30.239 32.600 -1.381 0.000 1.396 372 M HN 0.464 nan 8.290 nan 0.000 0.430 373 A N -0.803 121.852 122.820 -0.274 0.000 1.873 373 A HA -0.136 4.186 4.320 0.004 0.000 0.215 373 A C 2.393 179.983 177.584 0.010 0.000 1.186 373 A CA 2.251 54.279 52.037 -0.014 0.000 0.616 373 A CB -1.106 17.929 19.000 0.058 0.000 0.823 373 A HN 0.410 nan 8.150 nan 0.000 0.442 374 T N -0.918 113.630 114.554 -0.010 0.000 2.821 374 T HA -0.129 4.224 4.350 0.004 0.000 0.267 374 T C 1.932 176.655 174.700 0.038 0.000 1.046 374 T CA 1.848 63.971 62.100 0.039 0.000 1.139 374 T CB -0.220 68.665 68.868 0.029 0.000 0.871 374 T HN 0.589 nan 8.240 nan 0.000 0.454 375 E N 0.410 120.592 120.200 -0.030 0.000 2.150 375 E HA -0.072 4.280 4.350 0.004 0.000 0.193 375 E C 2.133 178.736 176.600 0.005 0.000 0.985 375 E CA 1.512 57.892 56.400 -0.033 0.000 0.814 375 E CB -0.627 29.022 29.700 -0.086 0.000 0.752 375 E HN 0.392 nan 8.360 nan 0.000 0.466 376 T N 0.684 115.250 114.554 0.020 0.000 2.788 376 T HA -0.070 4.283 4.350 0.004 0.000 0.268 376 T C 1.691 176.469 174.700 0.130 0.000 1.044 376 T CA 1.219 63.372 62.100 0.089 0.000 1.139 376 T CB -0.146 68.819 68.868 0.162 0.000 0.867 376 T HN 0.149 nan 8.240 nan 0.000 0.454 377 L N 0.220 121.546 121.223 0.172 0.000 2.072 377 L HA -0.018 4.324 4.340 0.004 0.000 0.205 377 L C 2.732 179.738 176.870 0.226 0.000 1.079 377 L CA 0.871 55.895 54.840 0.308 0.000 0.752 377 L CB -0.384 41.916 42.059 0.400 0.000 0.906 377 L HN 0.035 nan 8.230 nan 0.000 0.436 378 K N 0.628 121.112 120.400 0.139 0.000 2.097 378 K HA -0.141 4.182 4.320 0.004 0.000 0.206 378 K C 2.119 178.717 176.600 -0.004 0.000 1.049 378 K CA 1.300 57.616 56.287 0.049 0.000 0.933 378 K CB -0.359 32.136 32.500 -0.009 0.000 0.717 378 K HN 0.277 nan 8.250 nan 0.000 0.442 379 R N 0.162 120.666 120.500 0.007 0.000 2.159 379 R HA -0.088 4.254 4.340 0.004 0.000 0.237 379 R C 2.186 178.465 176.300 -0.036 0.000 1.131 379 R CA 1.235 57.323 56.100 -0.020 0.000 0.982 379 R CB -0.200 30.101 30.300 0.001 0.000 0.868 379 R HN 0.185 nan 8.270 nan 0.000 0.453 380 A N -0.031 122.787 122.820 -0.002 0.000 1.861 380 A HA -0.137 4.185 4.320 0.004 0.000 0.212 380 A C 1.885 179.382 177.584 -0.145 0.000 1.199 380 A CA 0.604 52.634 52.037 -0.011 0.000 0.613 380 A CB -0.671 18.417 19.000 0.145 0.000 0.846 380 A HN 0.388 nan 8.150 nan 0.000 0.446 381 Y N 1.061 121.071 120.300 -0.483 0.000 2.207 381 Y HA -0.166 4.386 4.550 0.004 0.000 0.287 381 Y C 2.296 177.983 175.900 -0.355 0.000 1.156 381 Y CA 1.911 59.587 58.100 -0.706 0.000 1.182 381 Y CB -0.214 37.646 38.460 -0.999 0.000 0.979 381 Y HN 0.233 nan 8.280 nan 0.000 0.521 382 R N -0.346 119.917 120.500 -0.396 0.000 2.235 382 R HA 0.000 4.342 4.340 0.004 0.000 0.213 382 R C 0.415 176.525 176.300 -0.316 0.000 1.059 382 R CA 0.889 56.752 56.100 -0.395 0.000 0.997 382 R CB -0.494 29.679 30.300 -0.211 0.000 0.884 382 R HN 0.159 nan 8.270 nan 0.000 0.462 383 T N 1.732 116.132 114.554 -0.256 0.000 2.853 383 T HA -0.037 4.315 4.350 0.004 0.000 0.298 383 T C -0.162 174.411 174.700 -0.212 0.000 0.978 383 T CA -0.058 61.925 62.100 -0.194 0.000 1.152 383 T CB 0.859 69.637 68.868 -0.149 0.000 0.914 383 T HN 0.011 nan 8.240 nan 0.000 0.539 384 D N 3.200 123.494 120.400 -0.176 0.000 2.352 384 D HA 0.108 4.750 4.640 0.004 0.000 0.245 384 D C 1.064 177.287 176.300 -0.129 0.000 1.224 384 D CA -0.727 53.180 54.000 -0.156 0.000 0.879 384 D CB 0.484 41.209 40.800 -0.125 0.000 1.057 384 D HN 0.328 nan 8.370 nan 0.000 0.491 385 V N 1.642 121.481 119.914 -0.125 0.000 3.633 385 V HA 0.137 4.259 4.120 0.004 0.000 0.283 385 V C 1.724 177.781 176.094 -0.062 0.000 1.305 385 V CA 0.052 62.291 62.300 -0.102 0.000 1.153 385 V CB -0.019 31.739 31.823 -0.109 0.000 0.950 385 V HN 0.327 nan 8.190 nan 0.000 0.432 386 E N 2.678 122.845 120.200 -0.055 0.000 2.086 386 E HA -0.144 4.208 4.350 0.004 0.000 0.200 386 E C -0.139 176.470 176.600 0.014 0.000 1.012 386 E CA 2.536 58.921 56.400 -0.025 0.000 0.812 386 E CB -1.534 28.149 29.700 -0.028 0.000 0.743 386 E HN 0.495 nan 8.360 nan 0.000 0.453 387 P HA -0.154 nan 4.420 nan 0.000 0.216 387 P C 1.048 178.491 177.300 0.238 0.000 1.150 387 P CA 1.205 64.382 63.100 0.127 0.000 0.843 387 P CB -0.014 31.750 31.700 0.106 0.000 0.787 388 I N -1.748 118.905 120.570 0.139 0.000 2.202 388 I HA -0.154 4.019 4.170 0.004 0.000 0.242 388 I C 2.112 178.298 176.117 0.113 0.000 1.091 388 I CA 1.193 62.598 61.300 0.174 0.000 1.368 388 I CB -1.861 36.157 38.000 0.029 0.000 1.058 388 I HN -0.077 nan 8.210 nan 0.000 0.410 389 L N 0.961 122.213 121.223 0.049 0.000 2.046 389 L HA -0.129 4.214 4.340 0.004 0.000 0.208 389 L C 2.657 179.547 176.870 0.033 0.000 1.077 389 L CA 2.079 56.936 54.840 0.029 0.000 0.747 389 L CB -1.455 40.605 42.059 0.002 0.000 0.896 389 L HN 0.229 nan 8.230 nan 0.000 0.432 390 A N -0.786 122.056 122.820 0.036 0.000 1.877 390 A HA -0.229 4.093 4.320 0.004 0.000 0.216 390 A C 2.316 179.901 177.584 0.002 0.000 1.186 390 A CA 1.697 53.746 52.037 0.020 0.000 0.620 390 A CB -0.541 18.473 19.000 0.022 0.000 0.822 390 A HN 0.402 nan 8.150 nan 0.000 0.443 391 E N 0.544 120.744 120.200 0.000 0.000 2.110 391 E HA -0.056 4.296 4.350 0.004 0.000 0.193 391 E C 1.936 178.510 176.600 -0.043 0.000 0.988 391 E CA 1.638 57.983 56.400 -0.091 0.000 0.804 391 E CB -0.547 29.001 29.700 -0.254 0.000 0.745 391 E HN 0.443 nan 8.360 nan 0.000 0.458 392 A N 0.836 123.664 122.820 0.014 0.000 1.902 392 A HA -0.175 4.147 4.320 0.004 0.000 0.217 392 A C 2.267 179.866 177.584 0.025 0.000 1.181 392 A CA 1.667 53.721 52.037 0.027 0.000 0.623 392 A CB -0.464 18.564 19.000 0.047 0.000 0.818 392 A HN 0.230 nan 8.150 nan 0.000 0.443 393 R N -1.153 119.360 120.500 0.021 0.000 2.075 393 R HA -0.064 4.278 4.340 0.004 0.000 0.232 393 R C 2.528 178.834 176.300 0.010 0.000 1.126 393 R CA 1.240 57.354 56.100 0.022 0.000 0.963 393 R CB -0.319 29.991 30.300 0.017 0.000 0.858 393 R HN 0.542 nan 8.270 nan 0.000 0.435 394 R N 1.280 121.774 120.500 -0.009 0.000 2.091 394 R HA -0.128 4.215 4.340 0.004 0.000 0.238 394 R C 2.066 178.356 176.300 -0.017 0.000 1.136 394 R CA 1.541 57.628 56.100 -0.022 0.000 0.959 394 R CB -0.030 30.241 30.300 -0.049 0.000 0.856 394 R HN 0.157 nan 8.270 nan 0.000 0.437 395 R N -0.572 119.917 120.500 -0.018 0.000 2.148 395 R HA -0.058 4.284 4.340 0.004 0.000 0.227 395 R C 1.557 177.866 176.300 0.015 0.000 1.103 395 R CA 1.686 57.781 56.100 -0.008 0.000 0.983 395 R CB -0.029 30.266 30.300 -0.008 0.000 0.874 395 R HN 0.364 nan 8.270 nan 0.000 0.451 396 T N -3.714 110.857 114.554 0.028 0.000 3.176 396 T HA 0.315 4.667 4.350 0.004 0.000 0.263 396 T C 1.058 175.786 174.700 0.046 0.000 1.021 396 T CA 0.198 62.325 62.100 0.046 0.000 0.905 396 T CB 1.133 70.044 68.868 0.073 0.000 1.057 396 T HN 0.333 nan 8.240 nan 0.000 0.558 397 G N 0.086 108.907 108.800 0.035 0.000 2.157 397 G HA2 -0.058 3.904 3.960 0.004 0.000 0.248 397 G HA3 -0.058 3.904 3.960 0.004 0.000 0.248 397 G C 0.460 175.385 174.900 0.041 0.000 0.979 397 G CA -0.253 44.873 45.100 0.043 0.000 0.650 397 G HN 1.017 nan 8.290 nan 0.000 0.529 398 G N -0.534 108.285 108.800 0.031 0.000 2.532 398 G HA2 0.825 4.787 3.960 0.004 0.000 0.291 398 G HA3 0.825 4.787 3.960 0.004 0.000 0.291 398 G C 0.144 175.053 174.900 0.015 0.000 1.349 398 G CA 0.183 45.298 45.100 0.026 0.000 1.038 398 G HN 1.530 nan 8.290 nan 0.000 0.518 399 A N -1.203 121.625 122.820 0.013 0.000 2.317 399 A HA 0.557 4.879 4.320 0.004 0.000 0.327 399 A C 1.147 178.735 177.584 0.005 0.000 1.178 399 A CA -0.515 51.527 52.037 0.009 0.000 0.817 399 A CB 1.668 20.677 19.000 0.016 0.000 1.189 399 A HN 0.724 nan 8.150 nan 0.000 0.489 400 V N 1.269 121.183 119.914 0.000 0.000 2.380 400 V HA -0.136 3.986 4.120 0.004 0.000 0.251 400 V C 0.758 176.854 176.094 0.004 0.000 1.063 400 V CA 2.562 64.861 62.300 -0.001 0.000 1.055 400 V CB -0.359 31.460 31.823 -0.006 0.000 0.657 400 V HN 0.899 nan 8.190 nan 0.000 0.455 401 D N -2.045 118.360 120.400 0.008 0.000 2.346 401 D HA 0.243 4.885 4.640 0.004 0.000 0.255 401 D C -1.994 174.318 176.300 0.020 0.000 1.276 401 D CA -1.900 52.106 54.000 0.011 0.000 0.941 401 D CB 1.923 42.730 40.800 0.012 0.000 1.199 401 D HN 0.025 nan 8.370 nan 0.000 0.537 402 P HA -0.191 nan 4.420 nan 0.000 0.214 402 P C 1.693 179.023 177.300 0.049 0.000 1.169 402 P CA 0.822 63.933 63.100 0.019 0.000 0.908 402 P CB 0.442 32.134 31.700 -0.012 0.000 0.791 403 V N -0.032 119.900 119.914 0.029 0.000 2.287 403 V HA -0.301 3.822 4.120 0.004 0.000 0.248 403 V C 2.490 178.664 176.094 0.134 0.000 1.053 403 V CA 2.429 64.769 62.300 0.066 0.000 1.027 403 V CB -1.843 29.994 31.823 0.025 0.000 0.646 403 V HN 0.127 nan 8.190 nan 0.000 0.447 404 A N -0.333 122.534 122.820 0.079 0.000 1.902 404 A HA -0.223 4.099 4.320 0.004 0.000 0.217 404 A C 2.395 180.021 177.584 0.070 0.000 1.181 404 A CA 2.496 54.574 52.037 0.068 0.000 0.623 404 A CB -1.007 18.016 19.000 0.038 0.000 0.818 404 A HN 0.516 nan 8.150 nan 0.000 0.443 405 T N -1.472 113.124 114.554 0.069 0.000 2.788 405 T HA -0.173 4.179 4.350 0.004 0.000 0.268 405 T C 1.772 176.521 174.700 0.081 0.000 1.044 405 T CA 1.624 63.758 62.100 0.057 0.000 1.139 405 T CB -0.446 68.450 68.868 0.047 0.000 0.867 405 T HN 0.600 nan 8.240 nan 0.000 0.454 406 Y N 2.286 122.582 120.300 -0.006 0.000 2.145 406 Y HA -0.152 4.400 4.550 0.004 0.000 0.286 406 Y C 2.464 178.383 175.900 0.031 0.000 1.145 406 Y CA 1.297 59.395 58.100 -0.003 0.000 1.148 406 Y CB -0.182 38.263 38.460 -0.025 0.000 0.981 406 Y HN 0.002 nan 8.280 nan 0.000 0.507 407 R N -0.018 120.500 120.500 0.029 0.000 2.075 407 R HA -0.093 4.249 4.340 0.004 0.000 0.232 407 R C 2.497 178.749 176.300 -0.079 0.000 1.126 407 R CA 1.070 57.134 56.100 -0.061 0.000 0.963 407 R CB -0.668 29.666 30.300 0.057 0.000 0.858 407 R HN 0.445 nan 8.270 nan 0.000 0.435 408 A N 1.147 123.948 122.820 -0.032 0.000 2.019 408 A HA -0.164 4.158 4.320 0.004 0.000 0.219 408 A C 2.174 179.732 177.584 -0.043 0.000 1.164 408 A CA 1.803 53.824 52.037 -0.027 0.000 0.644 408 A CB -0.408 18.588 19.000 -0.007 0.000 0.805 408 A HN 0.440 nan 8.150 nan 0.000 0.449 409 S N -1.575 114.085 115.700 -0.066 0.000 2.461 409 S HA 0.300 4.772 4.470 0.004 0.000 0.228 409 S C 1.547 176.110 174.600 -0.061 0.000 1.005 409 S CA 1.168 59.340 58.200 -0.048 0.000 0.942 409 S CB -0.629 62.556 63.200 -0.025 0.000 0.776 409 S HN 1.935 nan 8.310 nan 0.000 0.514 410 G N 0.563 109.289 108.800 -0.123 0.000 2.198 410 G HA2 -0.383 3.579 3.960 0.004 0.000 0.260 410 G HA3 -0.383 3.579 3.960 0.004 0.000 0.260 410 G C 0.192 175.025 174.900 -0.111 0.000 1.025 410 G CA 0.486 45.519 45.100 -0.113 0.000 0.769 410 G HN 0.657 nan 8.290 nan 0.000 0.507 411 Y N 0.700 120.827 120.300 -0.289 0.000 2.165 411 Y HA -0.173 4.379 4.550 0.004 0.000 0.286 411 Y C 2.760 178.585 175.900 -0.125 0.000 1.155 411 Y CA 2.631 60.612 58.100 -0.199 0.000 1.164 411 Y CB -0.119 38.213 38.460 -0.213 0.000 0.978 411 Y HN 0.340 nan 8.280 nan 0.000 0.513 412 R N 0.999 121.455 120.500 -0.073 0.000 2.073 412 R HA -0.129 4.213 4.340 0.004 0.000 0.234 412 R C 2.255 178.508 176.300 -0.079 0.000 1.134 412 R CA 1.849 57.952 56.100 0.005 0.000 0.952 412 R CB -1.222 29.135 30.300 0.096 0.000 0.850 412 R HN 0.394 nan 8.270 nan 0.000 0.433 413 A N 0.277 123.046 122.820 -0.085 0.000 1.930 413 A HA -0.121 4.201 4.320 0.004 0.000 0.217 413 A C 2.269 179.792 177.584 -0.103 0.000 1.175 413 A CA 1.541 53.535 52.037 -0.071 0.000 0.627 413 A CB -0.554 18.413 19.000 -0.056 0.000 0.815 413 A HN 0.414 nan 8.150 nan 0.000 0.443 414 R N 0.046 120.450 120.500 -0.160 0.000 2.073 414 R HA -0.124 4.218 4.340 0.004 0.000 0.234 414 R C 2.010 178.184 176.300 -0.209 0.000 1.134 414 R CA 2.103 58.095 56.100 -0.180 0.000 0.952 414 R CB -0.475 29.694 30.300 -0.219 0.000 0.850 414 R HN 0.479 nan 8.270 nan 0.000 0.433 415 V N -1.836 117.885 119.914 -0.322 0.000 2.809 415 V HA 0.106 4.228 4.120 0.004 0.000 0.256 415 V C 2.098 178.126 176.094 -0.109 0.000 1.080 415 V CA 1.384 63.538 62.300 -0.243 0.000 1.102 415 V CB -0.576 31.060 31.823 -0.312 0.000 0.705 415 V HN 0.363 nan 8.190 nan 0.000 0.475 416 A N 0.775 123.544 122.820 -0.086 0.000 1.969 416 A HA 0.250 4.573 4.320 0.004 0.000 0.218 416 A C 2.346 179.911 177.584 -0.031 0.000 1.169 416 A CA 1.722 53.738 52.037 -0.036 0.000 0.635 416 A CB -0.721 18.267 19.000 -0.021 0.000 0.810 416 A HN 0.921 nan 8.150 nan 0.000 0.445 417 A N -0.465 122.328 122.820 -0.046 0.000 2.169 417 A HA 0.081 4.403 4.320 0.004 0.000 0.212 417 A C 1.664 179.230 177.584 -0.030 0.000 1.153 417 A CA 1.073 53.090 52.037 -0.033 0.000 0.756 417 A CB -0.209 18.769 19.000 -0.037 0.000 0.813 417 A HN 0.622 nan 8.150 nan 0.000 0.471 418 E N -0.540 119.636 120.200 -0.040 0.000 2.389 418 E HA 0.079 4.431 4.350 0.004 0.000 0.199 418 E C 0.112 176.705 176.600 -0.012 0.000 0.978 418 E CA 0.011 56.394 56.400 -0.029 0.000 0.912 418 E CB 0.307 29.982 29.700 -0.042 0.000 0.907 418 E HN 0.408 nan 8.360 nan 0.000 0.494 419 R N 2.062 122.556 120.500 -0.010 0.000 2.338 419 R HA 0.325 4.668 4.340 0.004 0.000 0.317 419 R C -2.607 173.700 176.300 0.011 0.000 0.968 419 R CA -2.015 54.089 56.100 0.008 0.000 0.849 419 R CB 1.009 31.318 30.300 0.015 0.000 1.128 419 R HN -0.109 nan 8.270 nan 0.000 0.448 420 P HA 0.056 nan 4.420 nan 0.000 0.271 420 P C -0.840 176.472 177.300 0.019 0.000 1.220 420 P CA -0.134 62.975 63.100 0.016 0.000 0.768 420 P CB 0.994 32.705 31.700 0.018 0.000 0.848 421 A N 3.098 125.929 122.820 0.019 0.000 2.388 421 A HA 0.444 4.766 4.320 0.004 0.000 0.257 421 A C 0.627 178.222 177.584 0.019 0.000 1.095 421 A CA -0.280 51.770 52.037 0.021 0.000 0.791 421 A CB -0.190 18.824 19.000 0.023 0.000 1.029 421 A HN 0.617 nan 8.150 nan 0.000 0.489 422 S N 1.079 116.790 115.700 0.018 0.000 2.568 422 S HA 0.422 4.895 4.470 0.004 0.000 0.282 422 S C 0.370 174.978 174.600 0.013 0.000 1.338 422 S CA 0.094 58.302 58.200 0.014 0.000 1.045 422 S CB 0.398 63.603 63.200 0.009 0.000 0.873 422 S HN 1.926 nan 8.310 nan 0.000 0.516 423 V N 0.000 119.921 119.914 0.012 0.000 2.409 423 V HA 0.000 4.122 4.120 0.004 0.000 0.244 423 V CA 0.000 62.307 62.300 0.012 0.000 1.235 423 V CB 0.000 31.831 31.823 0.013 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556