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 2w45_1_A DATA FIRST_RESID 7 DATA SEQUENCE LEDPMEEMTS YTFARFLRSP ETEAFVRNLD RPPQMPAMRF VYLYCLCKQI DATA SEQUENCE QEFSGETGFC DFVSSLVQEX XXXDGPSLKS IYWGLQEATD EQRTVLCSYV DATA SEQUENCE ESMTRGQSEN LMWDILRNGI ISSSKLLSTI KNGPTKVFEP AXXXXXXXFG DATA SEQUENCE GPVAFGLRCE DTVKDIVCKL ICGDASANRQ FGFMISPTDG IFGVSLDLCV DATA SEQUENCE NVESQGDFIL FTDRSCIYEI KCRFKYLFSK SEFDPIYPSY TALYKRPCKR DATA SEQUENCE SFIRFINSIA RPTVEYVPDG RLPSEGDYLL TQDEAWNLKD VRKRKLGPGH DATA SEQUENCE DLVADSLAAN RGVESMLYVM TDPSENAGRI GIKDRVPVNI FINPRHNYFY DATA SEQUENCE QVLLQYKIVG DYVRHSGGGK PGRDCSPRVN IVTAFFRKRS PLDPATCTLG DATA SEQUENCE SDLLLDASVE IPVAVLVTPV VLPDSVIRKT LSTAAGSWKA YADNTFDTAP DATA SEQUENCE WVPSGLFADD 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.836 176.870 -0.057 0.000 1.165 7 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 7 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 8 E N -0.813 119.357 120.200 -0.050 0.000 2.330 8 E HA 0.470 4.820 4.350 -0.001 0.000 0.256 8 E C -0.573 175.981 176.600 -0.078 0.000 1.146 8 E CA -0.441 55.922 56.400 -0.061 0.000 0.945 8 E CB 1.045 30.726 29.700 -0.030 0.000 1.182 8 E HN 0.108 nan 8.360 nan 0.000 0.480 9 D N 0.276 120.626 120.400 -0.084 0.000 3.437 9 D HA -0.077 4.563 4.640 -0.001 0.000 0.243 9 D C -2.060 174.110 176.300 -0.216 0.000 1.104 9 D CA 0.172 54.113 54.000 -0.098 0.000 1.009 9 D CB -0.480 40.293 40.800 -0.044 0.000 0.937 9 D HN 0.316 nan 8.370 nan 0.000 0.417 10 P HA 0.041 nan 4.420 nan 0.000 0.249 10 P C 1.633 178.637 177.300 -0.493 0.000 1.241 10 P CA 0.080 62.749 63.100 -0.718 0.000 0.781 10 P CB 0.195 30.901 31.700 -1.657 0.000 1.088 11 M N -0.855 118.640 119.600 -0.176 0.000 2.334 11 M HA -0.034 4.445 4.480 -0.001 0.000 0.266 11 M C 1.645 177.967 176.300 0.036 0.000 1.082 11 M CA 1.189 56.526 55.300 0.061 0.000 1.141 11 M CB -0.723 31.976 32.600 0.164 0.000 1.380 11 M HN -0.007 nan 8.290 nan 0.000 0.440 12 E N 0.627 120.822 120.200 -0.008 0.000 2.219 12 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 12 E C 1.635 178.238 176.600 0.006 0.000 0.998 12 E CA 0.995 57.398 56.400 0.003 0.000 0.818 12 E CB -0.040 29.650 29.700 -0.016 0.000 0.741 12 E HN 0.469 nan 8.360 nan 0.000 0.477 13 E N -0.547 119.637 120.200 -0.026 0.000 2.358 13 E HA -0.023 4.326 4.350 -0.001 0.000 0.195 13 E C 1.524 178.147 176.600 0.038 0.000 1.010 13 E CA 0.324 56.715 56.400 -0.015 0.000 0.856 13 E CB 0.100 29.758 29.700 -0.069 0.000 0.795 13 E HN 0.235 nan 8.360 nan 0.000 0.504 14 M N 0.292 119.938 119.600 0.076 0.000 2.495 14 M HA 0.015 4.494 4.480 -0.001 0.000 0.237 14 M C 1.521 177.926 176.300 0.176 0.000 1.131 14 M CA 0.654 56.041 55.300 0.146 0.000 1.032 14 M CB -0.791 31.928 32.600 0.199 0.000 1.513 14 M HN -0.047 nan 8.290 nan 0.000 0.488 15 T N -3.042 111.590 114.554 0.131 0.000 3.113 15 T HA 0.023 4.372 4.350 -0.001 0.000 0.263 15 T C 1.712 176.505 174.700 0.154 0.000 1.143 15 T CA 0.881 63.061 62.100 0.133 0.000 1.090 15 T CB -0.147 68.777 68.868 0.093 0.000 0.922 15 T HN 0.175 nan 8.240 nan 0.000 0.521 16 S N -0.136 115.671 115.700 0.178 0.000 2.517 16 S HA 0.217 4.687 4.470 -0.001 0.000 0.214 16 S C -0.028 174.747 174.600 0.292 0.000 0.991 16 S CA -0.577 57.738 58.200 0.191 0.000 0.906 16 S CB -0.193 63.100 63.200 0.156 0.000 0.789 16 S HN 0.580 nan 8.310 nan 0.000 0.513 17 Y N 4.426 124.824 120.300 0.164 0.000 2.724 17 Y HA 0.285 4.834 4.550 -0.001 0.000 0.332 17 Y C 0.811 176.903 175.900 0.320 0.000 1.276 17 Y CA -1.056 57.182 58.100 0.230 0.000 1.597 17 Y CB -1.051 37.541 38.460 0.221 0.000 1.584 17 Y HN 0.119 nan 8.280 nan 0.000 0.478 18 T N -0.998 113.625 114.554 0.115 0.000 2.884 18 T HA 0.134 4.483 4.350 -0.001 0.000 0.277 18 T C 0.968 175.459 174.700 -0.349 0.000 0.976 18 T CA -0.546 61.574 62.100 0.032 0.000 0.956 18 T CB 0.682 69.601 68.868 0.086 0.000 1.113 18 T HN 0.330 nan 8.240 nan 0.000 0.554 19 F N 1.234 120.766 119.950 -0.695 0.000 2.134 19 F HA 0.072 4.599 4.527 -0.001 0.000 0.299 19 F C 2.595 178.219 175.800 -0.294 0.000 1.097 19 F CA 1.529 58.991 58.000 -0.897 0.000 1.264 19 F CB -1.100 37.565 39.000 -0.559 0.000 1.001 19 F HN 0.721 nan 8.300 nan 0.000 0.479 20 A N 0.183 122.981 122.820 -0.036 0.000 1.873 20 A HA -0.190 4.129 4.320 -0.001 0.000 0.215 20 A C 2.241 179.832 177.584 0.011 0.000 1.186 20 A CA 1.747 53.827 52.037 0.072 0.000 0.616 20 A CB -0.766 18.519 19.000 0.475 0.000 0.823 20 A HN 0.366 nan 8.150 nan 0.000 0.442 21 R N -0.803 119.719 120.500 0.037 0.000 2.091 21 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 21 R C 1.770 178.083 176.300 0.021 0.000 1.136 21 R CA 1.973 58.114 56.100 0.068 0.000 0.959 21 R CB -1.038 29.342 30.300 0.133 0.000 0.856 21 R HN 0.485 nan 8.270 nan 0.000 0.437 22 F N 0.265 120.059 119.950 -0.260 0.000 2.120 22 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 22 F C 1.514 177.180 175.800 -0.222 0.000 1.095 22 F CA 1.434 59.301 58.000 -0.221 0.000 1.249 22 F CB -0.458 38.328 39.000 -0.358 0.000 0.995 22 F HN 0.091 nan 8.300 nan 0.000 0.480 23 L N 0.752 121.691 121.223 -0.473 0.000 2.187 23 L HA -0.137 4.202 4.340 -0.001 0.000 0.213 23 L C 1.615 178.274 176.870 -0.350 0.000 1.100 23 L CA 1.600 56.057 54.840 -0.637 0.000 0.765 23 L CB -0.850 40.525 42.059 -1.140 0.000 0.904 23 L HN 0.202 nan 8.230 nan 0.000 0.437 24 R N -1.521 118.884 120.500 -0.159 0.000 2.935 24 R HA 0.317 4.656 4.340 -0.001 0.000 0.354 24 R C -0.121 176.145 176.300 -0.057 0.000 1.206 24 R CA -0.031 56.036 56.100 -0.055 0.000 1.082 24 R CB -0.021 30.304 30.300 0.041 0.000 1.431 24 R HN 0.067 nan 8.270 nan 0.000 0.582 25 S N 1.805 117.437 115.700 -0.112 0.000 2.451 25 S HA 0.257 4.726 4.470 -0.001 0.000 0.301 25 S C -1.717 172.850 174.600 -0.055 0.000 1.116 25 S CA -1.446 56.730 58.200 -0.041 0.000 1.093 25 S CB 1.863 65.073 63.200 0.017 0.000 1.017 25 S HN -0.036 nan 8.310 nan 0.000 0.482 26 P HA -0.332 nan 4.420 nan 0.000 0.227 26 P C 1.517 178.811 177.300 -0.011 0.000 1.106 26 P CA 1.831 64.923 63.100 -0.013 0.000 0.998 26 P CB 0.004 31.710 31.700 0.010 0.000 0.769 27 E N -1.424 118.785 120.200 0.015 0.000 2.150 27 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 27 E C 1.807 178.446 176.600 0.065 0.000 0.985 27 E CA 1.434 57.866 56.400 0.053 0.000 0.814 27 E CB -1.736 28.016 29.700 0.087 0.000 0.752 27 E HN 0.252 nan 8.360 nan 0.000 0.466 28 T N 1.427 115.954 114.554 -0.045 0.000 2.701 28 T HA -0.142 4.208 4.350 -0.001 0.000 0.263 28 T C 1.712 176.339 174.700 -0.122 0.000 1.040 28 T CA 1.660 63.710 62.100 -0.083 0.000 1.147 28 T CB -0.215 68.377 68.868 -0.460 0.000 0.865 28 T HN 0.163 nan 8.240 nan 0.000 0.426 29 E N 1.172 121.282 120.200 -0.151 0.000 2.048 29 E HA -0.175 4.174 4.350 -0.001 0.000 0.202 29 E C 2.232 178.755 176.600 -0.128 0.000 1.021 29 E CA 1.550 57.858 56.400 -0.152 0.000 0.825 29 E CB -0.645 28.993 29.700 -0.103 0.000 0.756 29 E HN 0.437 nan 8.360 nan 0.000 0.454 30 A N 0.402 123.193 122.820 -0.047 0.000 1.848 30 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 30 A C 2.270 179.846 177.584 -0.014 0.000 1.220 30 A CA 2.253 54.286 52.037 -0.008 0.000 0.645 30 A CB -1.520 17.507 19.000 0.045 0.000 0.842 30 A HN 0.558 nan 8.150 nan 0.000 0.451 31 F N 0.533 120.454 119.950 -0.049 0.000 2.147 31 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 31 F C 1.824 177.559 175.800 -0.108 0.000 1.084 31 F CA 2.148 60.114 58.000 -0.057 0.000 1.268 31 F CB -0.394 38.577 39.000 -0.048 0.000 1.009 31 F HN 0.013 nan 8.300 nan 0.000 0.486 32 V N 1.358 120.599 119.914 -1.123 0.000 3.041 32 V HA -0.172 3.948 4.120 -0.001 0.000 0.260 32 V C 2.501 178.331 176.094 -0.440 0.000 1.105 32 V CA 1.719 63.417 62.300 -1.004 0.000 1.125 32 V CB -0.842 30.482 31.823 -0.832 0.000 0.730 32 V HN 0.451 nan 8.190 nan 0.000 0.479 33 R N 2.562 122.900 120.500 -0.270 0.000 2.070 33 R HA -0.135 4.205 4.340 -0.001 0.000 0.233 33 R C 1.199 177.438 176.300 -0.101 0.000 1.137 33 R CA 2.113 58.126 56.100 -0.145 0.000 0.945 33 R CB -0.353 29.896 30.300 -0.084 0.000 0.845 33 R HN 0.677 nan 8.270 nan 0.000 0.430 34 N N 1.923 120.583 118.700 -0.067 0.000 3.209 34 N HA 0.140 4.879 4.740 -0.001 0.000 0.309 34 N C -0.867 174.661 175.510 0.030 0.000 1.384 34 N CA -0.301 52.750 53.050 0.001 0.000 1.173 34 N CB 0.464 38.978 38.487 0.046 0.000 1.460 34 N HN 0.240 nan 8.380 nan 0.000 0.534 35 L N -3.206 118.001 121.223 -0.026 0.000 2.277 35 L HA 0.645 4.984 4.340 -0.001 0.000 0.254 35 L C 0.126 177.043 176.870 0.079 0.000 1.044 35 L CA -0.701 54.172 54.840 0.054 0.000 0.842 35 L CB 0.410 42.455 42.059 -0.024 0.000 1.422 35 L HN -0.249 nan 8.230 nan 0.000 0.422 36 D N -0.781 119.730 120.400 0.185 0.000 2.154 36 D HA 0.126 4.765 4.640 -0.001 0.000 0.211 36 D C 0.801 177.188 176.300 0.145 0.000 0.977 36 D CA 1.247 55.354 54.000 0.179 0.000 0.869 36 D CB 0.074 41.022 40.800 0.246 0.000 1.022 36 D HN 0.427 nan 8.370 nan 0.000 0.461 37 R N 0.469 121.077 120.500 0.179 0.000 2.562 37 R HA 0.351 4.690 4.340 -0.001 0.000 0.217 37 R C -2.039 174.339 176.300 0.130 0.000 1.234 37 R CA -1.246 54.949 56.100 0.159 0.000 1.027 37 R CB -0.585 29.830 30.300 0.192 0.000 1.525 37 R HN 0.033 nan 8.270 nan 0.000 0.527 38 P HA 0.112 nan 4.420 nan 0.000 0.274 38 P C -2.487 174.894 177.300 0.136 0.000 1.264 38 P CA -0.889 62.327 63.100 0.193 0.000 0.795 38 P CB -0.374 31.598 31.700 0.453 0.000 1.064 39 P HA 0.246 nan 4.420 nan 0.000 0.279 39 P C -0.774 176.718 177.300 0.320 0.000 1.252 39 P CA -0.273 62.886 63.100 0.098 0.000 0.811 39 P CB 0.427 32.130 31.700 0.005 0.000 1.035 40 Q N 0.981 121.043 119.800 0.436 0.000 2.230 40 Q HA 0.493 4.832 4.340 -0.001 0.000 0.253 40 Q C -0.610 175.603 176.000 0.354 0.000 0.919 40 Q CA -0.497 55.534 55.803 0.380 0.000 0.908 40 Q CB 1.355 30.274 28.738 0.300 0.000 1.245 40 Q HN 0.355 nan 8.270 nan 0.000 0.437 41 M N 5.132 124.904 119.600 0.287 0.000 2.480 41 M HA 0.330 4.809 4.480 -0.001 0.000 0.320 41 M C -2.320 174.033 176.300 0.089 0.000 1.141 41 M CA -1.440 53.986 55.300 0.210 0.000 1.102 41 M CB 1.108 33.828 32.600 0.199 0.000 1.249 41 M HN 0.253 nan 8.290 nan 0.000 0.446 42 P HA 0.379 nan 4.420 nan 0.000 0.392 42 P C 0.875 178.321 177.300 0.243 0.000 1.177 42 P CA 0.215 63.373 63.100 0.098 0.000 1.405 42 P CB 0.398 32.194 31.700 0.161 0.000 1.457 43 A N 0.552 123.506 122.820 0.224 0.000 1.903 43 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 43 A C 2.105 179.883 177.584 0.324 0.000 1.191 43 A CA 2.222 54.371 52.037 0.187 0.000 0.638 43 A CB -1.533 17.333 19.000 -0.223 0.000 0.823 43 A HN 0.001 nan 8.150 nan 0.000 0.451 44 M N -1.159 118.696 119.600 0.426 0.000 2.163 44 M HA -0.185 4.294 4.480 -0.001 0.000 0.258 44 M C 2.142 178.716 176.300 0.457 0.000 1.071 44 M CA 2.146 57.782 55.300 0.560 0.000 1.093 44 M CB -1.320 31.674 32.600 0.657 0.000 1.285 44 M HN 0.457 nan 8.290 nan 0.000 0.420 45 R N -0.147 120.474 120.500 0.203 0.000 2.096 45 R HA -0.142 4.197 4.340 -0.001 0.000 0.240 45 R C 2.094 178.345 176.300 -0.083 0.000 1.139 45 R CA 1.880 57.878 56.100 -0.169 0.000 0.952 45 R CB -1.170 28.778 30.300 -0.587 0.000 0.854 45 R HN 0.402 nan 8.270 nan 0.000 0.436 46 F N -0.826 119.189 119.950 0.108 0.000 2.234 46 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 46 F C 2.311 178.220 175.800 0.183 0.000 1.087 46 F CA 0.962 59.058 58.000 0.159 0.000 1.340 46 F CB -0.273 38.799 39.000 0.121 0.000 1.031 46 F HN -0.152 nan 8.300 nan 0.000 0.500 47 V N -0.405 119.689 119.914 0.301 0.000 2.244 47 V HA -0.338 3.781 4.120 -0.001 0.000 0.244 47 V C 2.075 178.203 176.094 0.057 0.000 1.042 47 V CA 2.058 64.492 62.300 0.223 0.000 1.006 47 V CB -1.047 30.945 31.823 0.281 0.000 0.641 47 V HN 0.393 nan 8.190 nan 0.000 0.446 48 Y N 1.065 121.039 120.300 -0.543 0.000 2.030 48 Y HA -0.336 4.214 4.550 -0.001 0.000 0.272 48 Y C 2.211 177.931 175.900 -0.299 0.000 1.185 48 Y CA 2.021 59.576 58.100 -0.908 0.000 1.120 48 Y CB -0.824 37.135 38.460 -0.835 0.000 0.955 48 Y HN 0.165 nan 8.280 nan 0.000 0.495 49 L N -1.033 119.830 121.223 -0.600 0.000 2.043 49 L HA -0.287 4.053 4.340 -0.001 0.000 0.212 49 L C 2.489 179.076 176.870 -0.473 0.000 1.075 49 L CA 2.074 56.477 54.840 -0.729 0.000 0.752 49 L CB -1.008 40.741 42.059 -0.518 0.000 0.891 49 L HN 0.439 nan 8.230 nan 0.000 0.432 50 Y N -0.144 120.076 120.300 -0.133 0.000 2.181 50 Y HA -0.291 4.259 4.550 -0.001 0.000 0.288 50 Y C 2.635 178.523 175.900 -0.020 0.000 1.146 50 Y CA 1.607 59.758 58.100 0.085 0.000 1.164 50 Y CB -0.477 38.129 38.460 0.243 0.000 0.982 50 Y HN 0.162 nan 8.280 nan 0.000 0.515 51 C N -0.186 119.119 119.300 0.009 0.000 2.432 51 C HA -0.153 4.306 4.460 -0.001 0.000 0.277 51 C C 2.666 177.662 174.990 0.010 0.000 1.249 51 C CA 0.829 59.878 59.018 0.051 0.000 1.725 51 C CB -1.601 26.365 27.740 0.377 0.000 2.028 51 C HN 0.710 nan 8.230 nan 0.000 0.477 52 L N 1.026 122.211 121.223 -0.063 0.000 1.997 52 L HA -0.220 4.120 4.340 -0.001 0.000 0.216 52 L C 2.495 179.258 176.870 -0.178 0.000 1.074 52 L CA 2.177 56.976 54.840 -0.069 0.000 0.763 52 L CB -0.915 40.908 42.059 -0.394 0.000 0.890 52 L HN 0.444 nan 8.230 nan 0.000 0.434 53 C N -1.199 117.908 119.300 -0.321 0.000 2.466 53 C HA -0.086 4.374 4.460 -0.001 0.000 0.278 53 C C 2.680 177.505 174.990 -0.274 0.000 1.288 53 C CA 0.714 59.548 59.018 -0.306 0.000 1.722 53 C CB -0.746 26.788 27.740 -0.343 0.000 2.017 53 C HN 0.578 nan 8.230 nan 0.000 0.488 54 K N 1.094 121.284 120.400 -0.350 0.000 2.127 54 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 54 K C 1.930 178.418 176.600 -0.187 0.000 1.047 54 K CA 1.815 57.912 56.287 -0.316 0.000 0.927 54 K CB -0.246 31.990 32.500 -0.440 0.000 0.716 54 K HN 0.607 nan 8.250 nan 0.000 0.450 55 Q N -0.572 119.135 119.800 -0.156 0.000 2.134 55 Q HA 0.116 4.456 4.340 -0.001 0.000 0.195 55 Q C 2.144 178.079 176.000 -0.107 0.000 0.958 55 Q CA 1.166 56.919 55.803 -0.083 0.000 0.840 55 Q CB 0.011 28.716 28.738 -0.055 0.000 0.918 55 Q HN 0.285 nan 8.270 nan 0.000 0.467 56 I N 1.912 122.367 120.570 -0.191 0.000 2.236 56 I HA -0.356 3.813 4.170 -0.001 0.000 0.249 56 I C 2.573 178.212 176.117 -0.797 0.000 1.102 56 I CA 1.579 62.579 61.300 -0.500 0.000 1.365 56 I CB -0.402 37.409 38.000 -0.316 0.000 1.051 56 I HN 0.403 nan 8.210 nan 0.000 0.420 57 Q N 0.822 120.373 119.800 -0.416 0.000 2.435 57 Q HA -0.196 4.143 4.340 -0.001 0.000 0.207 57 Q C 1.836 177.682 176.000 -0.256 0.000 0.956 57 Q CA 0.919 56.527 55.803 -0.324 0.000 0.917 57 Q CB -0.396 28.227 28.738 -0.192 0.000 0.997 57 Q HN 0.551 nan 8.270 nan 0.000 0.497 58 E N 0.932 121.011 120.200 -0.201 0.000 2.209 58 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 58 E C 1.101 177.738 176.600 0.061 0.000 0.993 58 E CA 1.522 57.904 56.400 -0.029 0.000 0.819 58 E CB -0.002 29.741 29.700 0.071 0.000 0.745 58 E HN 0.664 nan 8.360 nan 0.000 0.477 59 F N -0.391 119.550 119.950 -0.015 0.000 2.637 59 F HA 0.296 4.823 4.527 -0.001 0.000 0.284 59 F C 0.857 176.655 175.800 -0.002 0.000 1.105 59 F CA -0.335 57.660 58.000 -0.007 0.000 1.356 59 F CB -0.309 38.688 39.000 -0.005 0.000 1.096 59 F HN -0.123 nan 8.300 nan 0.000 0.616 60 S N 0.920 116.410 115.700 -0.349 0.000 2.429 60 S HA 0.538 5.008 4.470 -0.001 0.000 0.302 60 S C 0.976 175.485 174.600 -0.151 0.000 1.115 60 S CA -0.161 57.943 58.200 -0.161 0.000 1.095 60 S CB 1.082 64.163 63.200 -0.200 0.000 0.987 60 S HN 0.469 nan 8.310 nan 0.000 0.474 61 G N 1.534 110.294 108.800 -0.066 0.000 3.079 61 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.205 61 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.205 61 G C 0.463 175.333 174.900 -0.051 0.000 1.203 61 G CA -0.202 44.866 45.100 -0.053 0.000 0.929 61 G HN 0.769 nan 8.290 nan 0.000 0.498 62 E N 1.510 121.668 120.200 -0.070 0.000 1.999 62 E HA 0.023 4.373 4.350 -0.001 0.000 0.296 62 E C 1.360 177.927 176.600 -0.055 0.000 1.187 62 E CA -0.038 56.337 56.400 -0.042 0.000 1.229 62 E CB -0.192 29.492 29.700 -0.025 0.000 1.131 62 E HN 0.375 nan 8.360 nan 0.000 0.478 63 T N -1.310 113.216 114.554 -0.047 0.000 3.155 63 T HA -0.024 4.325 4.350 -0.001 0.000 0.264 63 T C 1.690 176.346 174.700 -0.074 0.000 1.160 63 T CA 0.315 62.386 62.100 -0.049 0.000 1.075 63 T CB 0.112 68.962 68.868 -0.030 0.000 0.921 63 T HN 0.317 nan 8.240 nan 0.000 0.533 64 G N 1.737 110.470 108.800 -0.112 0.000 2.721 64 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 64 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 64 G C 1.001 175.465 174.900 -0.728 0.000 1.265 64 G CA 0.971 45.847 45.100 -0.373 0.000 0.796 64 G HN 0.448 nan 8.290 nan 0.000 0.620 65 F N 0.908 120.395 119.950 -0.772 0.000 2.032 65 F HA -0.270 4.256 4.527 -0.001 0.000 0.297 65 F C 3.028 178.762 175.800 -0.109 0.000 1.125 65 F CA 2.193 59.932 58.000 -0.435 0.000 1.202 65 F CB -0.674 38.228 39.000 -0.164 0.000 0.958 65 F HN 0.243 nan 8.300 nan 0.000 0.491 66 C N 0.195 119.612 119.300 0.195 0.000 2.432 66 C HA -0.179 4.280 4.460 -0.001 0.000 0.277 66 C C 2.472 177.556 174.990 0.158 0.000 1.249 66 C CA 1.178 60.353 59.018 0.262 0.000 1.725 66 C CB -1.208 26.602 27.740 0.116 0.000 2.028 66 C HN 0.534 nan 8.230 nan 0.000 0.477 67 D N 0.116 120.550 120.400 0.056 0.000 2.133 67 D HA -0.180 4.459 4.640 -0.001 0.000 0.192 67 D C 1.725 178.054 176.300 0.048 0.000 1.001 67 D CA 1.351 55.377 54.000 0.044 0.000 0.844 67 D CB -0.589 40.226 40.800 0.024 0.000 0.944 67 D HN 0.501 nan 8.370 nan 0.000 0.447 68 F N 1.256 121.133 119.950 -0.122 0.000 2.051 68 F HA -0.218 4.308 4.527 -0.001 0.000 0.296 68 F C 2.375 178.090 175.800 -0.141 0.000 1.122 68 F CA 1.076 59.007 58.000 -0.115 0.000 1.201 68 F CB -0.423 38.503 39.000 -0.123 0.000 0.978 68 F HN -0.210 nan 8.300 nan 0.000 0.472 69 V N -0.886 119.028 119.914 0.000 0.000 2.453 69 V HA -0.337 3.783 4.120 -0.001 0.000 0.252 69 V C 2.524 178.521 176.094 -0.162 0.000 1.068 69 V CA 2.139 64.374 62.300 -0.108 0.000 1.070 69 V CB -0.956 30.870 31.823 0.006 0.000 0.664 69 V HN 0.450 nan 8.190 nan 0.000 0.461 70 S N -0.161 115.493 115.700 -0.076 0.000 2.446 70 S HA -0.096 4.373 4.470 -0.001 0.000 0.225 70 S C 2.184 176.711 174.600 -0.122 0.000 1.016 70 S CA 1.133 59.291 58.200 -0.070 0.000 0.943 70 S CB -0.200 63.017 63.200 0.028 0.000 0.786 70 S HN 0.841 nan 8.310 nan 0.000 0.508 71 S N 0.911 116.500 115.700 -0.186 0.000 2.469 71 S HA 0.015 4.485 4.470 -0.001 0.000 0.238 71 S C 1.462 175.912 174.600 -0.249 0.000 0.998 71 S CA 0.564 58.635 58.200 -0.216 0.000 0.957 71 S CB -0.343 62.688 63.200 -0.281 0.000 0.764 71 S HN 0.342 nan 8.310 nan 0.000 0.514 72 L N 1.680 122.729 121.223 -0.289 0.000 2.375 72 L HA 0.242 4.581 4.340 -0.001 0.000 0.215 72 L C 1.647 178.426 176.870 -0.152 0.000 1.108 72 L CA 0.585 55.277 54.840 -0.247 0.000 0.830 72 L CB -0.479 41.413 42.059 -0.279 0.000 0.959 72 L HN 0.410 nan 8.230 nan 0.000 0.457 73 V N -2.899 116.938 119.914 -0.128 0.000 3.416 73 V HA 0.058 4.178 4.120 -0.001 0.000 0.334 73 V C 1.915 177.975 176.094 -0.056 0.000 1.271 73 V CA -0.224 62.030 62.300 -0.078 0.000 1.274 73 V CB -0.811 30.969 31.823 -0.072 0.000 1.153 73 V HN 0.259 nan 8.190 nan 0.000 0.433 74 Q N 1.778 121.537 119.800 -0.067 0.000 1.991 74 Q HA -0.238 4.101 4.340 -0.001 0.000 0.213 74 Q C 1.162 177.142 176.000 -0.033 0.000 1.022 74 Q CA 1.954 57.727 55.803 -0.050 0.000 0.877 74 Q CB -0.369 28.335 28.738 -0.057 0.000 0.970 74 Q HN 0.978 nan 8.270 nan 0.000 0.414 81 G N 1.745 110.590 108.800 0.075 0.000 2.712 81 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.686 81 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.686 81 G C -2.234 172.718 174.900 0.087 0.000 1.321 81 G CA -0.355 44.810 45.100 0.108 0.000 0.813 81 G HN 0.186 nan 8.290 nan 0.000 0.599 82 P HA 0.567 nan 4.420 nan 0.000 0.276 82 P C 0.399 177.727 177.300 0.046 0.000 1.261 82 P CA 0.019 63.142 63.100 0.038 0.000 0.800 82 P CB 1.058 32.756 31.700 -0.004 0.000 1.066 83 S N -0.133 115.590 115.700 0.038 0.000 2.584 83 S HA 0.142 4.611 4.470 -0.001 0.000 0.273 83 S C 1.653 176.246 174.600 -0.011 0.000 1.311 83 S CA -0.810 57.414 58.200 0.040 0.000 1.034 83 S CB 0.184 63.416 63.200 0.054 0.000 0.939 83 S HN 0.404 nan 8.310 nan 0.000 0.513 84 L N 0.972 122.180 121.223 -0.024 0.000 2.195 84 L HA -0.302 4.037 4.340 -0.001 0.000 0.225 84 L C 2.764 179.421 176.870 -0.356 0.000 1.096 84 L CA 2.310 57.029 54.840 -0.201 0.000 0.814 84 L CB -0.700 41.218 42.059 -0.236 0.000 0.901 84 L HN 0.888 nan 8.230 nan 0.000 0.446 85 K N -0.569 119.743 120.400 -0.146 0.000 2.062 85 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 85 K C 2.157 178.826 176.600 0.116 0.000 1.051 85 K CA 1.582 57.864 56.287 -0.008 0.000 0.941 85 K CB 0.148 32.760 32.500 0.186 0.000 0.719 85 K HN 0.305 nan 8.250 nan 0.000 0.440 86 S N 1.379 117.132 115.700 0.088 0.000 2.355 86 S HA -0.129 4.341 4.470 -0.001 0.000 0.222 86 S C 2.003 176.633 174.600 0.050 0.000 1.031 86 S CA 1.060 59.328 58.200 0.113 0.000 0.993 86 S CB -0.299 62.932 63.200 0.052 0.000 0.859 86 S HN 0.196 nan 8.310 nan 0.000 0.453 87 I N 0.687 121.217 120.570 -0.067 0.000 2.068 87 I HA -0.300 3.869 4.170 -0.001 0.000 0.238 87 I C 2.302 178.357 176.117 -0.102 0.000 1.046 87 I CA 1.886 63.089 61.300 -0.162 0.000 1.306 87 I CB -0.443 37.373 38.000 -0.307 0.000 1.023 87 I HN 0.271 nan 8.210 nan 0.000 0.399 88 Y N -0.032 120.115 120.300 -0.256 0.000 2.139 88 Y HA -0.347 4.202 4.550 -0.001 0.000 0.282 88 Y C 2.186 177.963 175.900 -0.204 0.000 1.179 88 Y CA 1.813 59.743 58.100 -0.284 0.000 1.161 88 Y CB -0.606 37.555 38.460 -0.498 0.000 0.970 88 Y HN 0.190 nan 8.280 nan 0.000 0.511 89 W N -0.250 121.080 121.300 0.049 0.000 2.381 89 W HA -0.066 4.594 4.660 -0.000 0.000 0.301 89 W C 2.707 179.158 176.519 -0.114 0.000 1.205 89 W CA 0.951 58.290 57.345 -0.010 0.000 1.285 89 W CB -0.761 28.751 29.460 0.087 0.000 1.133 89 W HN 0.168 nan 8.180 nan 0.000 0.521 90 G N 0.224 109.100 108.800 0.126 0.000 2.422 90 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 90 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 90 G C 1.394 176.245 174.900 -0.082 0.000 1.146 90 G CA 0.745 45.843 45.100 -0.003 0.000 0.769 90 G HN 0.182 nan 8.290 nan 0.000 0.547 91 L N -0.235 120.905 121.223 -0.138 0.000 2.395 91 L HA 0.043 4.382 4.340 -0.001 0.000 0.218 91 L C 2.971 179.721 176.870 -0.201 0.000 1.130 91 L CA 0.431 55.160 54.840 -0.185 0.000 0.826 91 L CB -0.001 41.967 42.059 -0.152 0.000 0.941 91 L HN 0.138 nan 8.230 nan 0.000 0.451 92 Q N -0.024 119.646 119.800 -0.217 0.000 2.137 92 Q HA -0.089 4.250 4.340 -0.001 0.000 0.198 92 Q C 1.559 177.557 176.000 -0.003 0.000 0.960 92 Q CA 1.018 56.727 55.803 -0.157 0.000 0.847 92 Q CB 0.212 28.857 28.738 -0.154 0.000 0.915 92 Q HN 0.456 nan 8.270 nan 0.000 0.448 93 E N 0.238 120.458 120.200 0.033 0.000 2.494 93 E HA 0.154 4.503 4.350 -0.001 0.000 0.193 93 E C 0.194 176.763 176.600 -0.051 0.000 1.074 93 E CA -0.061 56.344 56.400 0.008 0.000 0.867 93 E CB 0.064 29.771 29.700 0.012 0.000 0.924 93 E HN 0.143 nan 8.360 nan 0.000 0.502 94 A N 1.663 124.428 122.820 -0.092 0.000 2.313 94 A HA 0.317 4.636 4.320 -0.001 0.000 0.261 94 A C 0.765 178.278 177.584 -0.117 0.000 1.090 94 A CA -0.248 51.715 52.037 -0.123 0.000 0.807 94 A CB 0.260 19.153 19.000 -0.178 0.000 1.055 94 A HN 0.155 nan 8.150 nan 0.000 0.492 95 T N -1.483 113.005 114.554 -0.110 0.000 2.899 95 T HA 0.282 4.632 4.350 -0.001 0.000 0.284 95 T C 0.324 174.923 174.700 -0.169 0.000 1.004 95 T CA -0.171 61.862 62.100 -0.112 0.000 1.043 95 T CB 0.873 69.698 68.868 -0.071 0.000 1.013 95 T HN 0.482 nan 8.240 nan 0.000 0.518 96 D N 1.135 121.391 120.400 -0.240 0.000 2.190 96 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 96 D C 1.843 177.961 176.300 -0.303 0.000 0.992 96 D CA 1.469 55.218 54.000 -0.418 0.000 0.854 96 D CB -0.002 40.289 40.800 -0.850 0.000 0.936 96 D HN 0.784 nan 8.370 nan 0.000 0.462 97 E N 0.403 120.515 120.200 -0.146 0.000 2.072 97 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 97 E C 2.155 178.740 176.600 -0.024 0.000 0.982 97 E CA 0.643 57.029 56.400 -0.023 0.000 0.803 97 E CB -0.216 29.505 29.700 0.035 0.000 0.755 97 E HN 0.322 nan 8.360 nan 0.000 0.453 98 Q N 0.425 120.220 119.800 -0.008 0.000 2.096 98 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 98 Q C 2.207 178.173 176.000 -0.057 0.000 0.982 98 Q CA 1.307 57.165 55.803 0.092 0.000 0.850 98 Q CB -0.088 28.690 28.738 0.067 0.000 0.901 98 Q HN 0.161 nan 8.270 nan 0.000 0.422 99 R N -0.422 119.952 120.500 -0.211 0.000 2.096 99 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 99 R C 2.503 178.687 176.300 -0.193 0.000 1.127 99 R CA 1.673 57.540 56.100 -0.388 0.000 0.968 99 R CB -0.452 29.645 30.300 -0.338 0.000 0.861 99 R HN 0.254 nan 8.270 nan 0.000 0.440 100 T N -0.650 113.826 114.554 -0.129 0.000 3.035 100 T HA -0.011 4.338 4.350 -0.001 0.000 0.268 100 T C 1.811 176.440 174.700 -0.119 0.000 1.109 100 T CA 0.651 62.720 62.100 -0.052 0.000 1.119 100 T CB -0.003 68.855 68.868 -0.016 0.000 0.900 100 T HN -0.019 nan 8.240 nan 0.000 0.503 101 V N 1.271 121.039 119.914 -0.244 0.000 2.358 101 V HA -0.016 4.104 4.120 -0.001 0.000 0.246 101 V C 2.657 178.458 176.094 -0.488 0.000 1.047 101 V CA 1.644 63.648 62.300 -0.493 0.000 1.035 101 V CB -0.487 30.922 31.823 -0.691 0.000 0.658 101 V HN 0.517 nan 8.190 nan 0.000 0.452 102 L N -1.092 119.940 121.223 -0.318 0.000 2.046 102 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 102 L C 2.622 179.639 176.870 0.246 0.000 1.077 102 L CA 1.430 56.230 54.840 -0.066 0.000 0.747 102 L CB -0.944 41.035 42.059 -0.134 0.000 0.896 102 L HN 0.351 nan 8.230 nan 0.000 0.432 103 C N -0.175 119.239 119.300 0.190 0.000 2.411 103 C HA -0.151 4.308 4.460 -0.001 0.000 0.279 103 C C 3.132 178.118 174.990 -0.007 0.000 1.288 103 C CA 1.406 60.522 59.018 0.165 0.000 1.764 103 C CB -0.857 27.015 27.740 0.219 0.000 1.974 103 C HN 0.648 nan 8.230 nan 0.000 0.498 104 S N -1.043 114.503 115.700 -0.257 0.000 2.406 104 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 104 S C 1.460 175.777 174.600 -0.471 0.000 1.030 104 S CA 0.733 58.595 58.200 -0.563 0.000 0.958 104 S CB -0.732 61.775 63.200 -1.156 0.000 0.811 104 S HN 0.680 nan 8.310 nan 0.000 0.489 105 Y N 2.084 122.242 120.300 -0.238 0.000 2.040 105 Y HA -0.233 4.316 4.550 -0.001 0.000 0.275 105 Y C 2.791 178.770 175.900 0.132 0.000 1.171 105 Y CA 1.519 59.704 58.100 0.142 0.000 1.123 105 Y CB -0.772 37.847 38.460 0.265 0.000 0.963 105 Y HN 0.081 nan 8.280 nan 0.000 0.493 106 V N 0.100 120.190 119.914 0.294 0.000 2.332 106 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 106 V C 2.356 178.454 176.094 0.007 0.000 1.055 106 V CA 2.104 64.466 62.300 0.104 0.000 1.038 106 V CB -0.526 31.308 31.823 0.019 0.000 0.651 106 V HN 0.454 nan 8.190 nan 0.000 0.450 107 E N 0.574 120.755 120.200 -0.030 0.000 2.038 107 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 107 E C 2.534 179.140 176.600 0.009 0.000 1.000 107 E CA 2.032 58.402 56.400 -0.051 0.000 0.803 107 E CB -0.252 29.412 29.700 -0.060 0.000 0.750 107 E HN 0.689 nan 8.360 nan 0.000 0.448 108 S N 0.105 115.843 115.700 0.063 0.000 2.383 108 S HA -0.186 4.283 4.470 -0.001 0.000 0.229 108 S C 2.250 176.914 174.600 0.106 0.000 1.030 108 S CA 1.585 59.854 58.200 0.116 0.000 1.002 108 S CB -0.402 62.929 63.200 0.219 0.000 0.829 108 S HN 0.250 nan 8.310 nan 0.000 0.467 109 M N 1.617 121.285 119.600 0.113 0.000 2.108 109 M HA -0.089 4.391 4.480 -0.001 0.000 0.261 109 M C 2.158 178.496 176.300 0.063 0.000 1.066 109 M CA 2.032 57.381 55.300 0.081 0.000 1.107 109 M CB -0.753 31.881 32.600 0.056 0.000 1.356 109 M HN 0.686 nan 8.290 nan 0.000 0.406 110 T N -2.713 111.853 114.554 0.021 0.000 3.107 110 T HA 0.122 4.471 4.350 -0.001 0.000 0.249 110 T C 1.506 176.316 174.700 0.183 0.000 1.096 110 T CA -0.127 61.992 62.100 0.032 0.000 1.012 110 T CB -0.112 68.567 68.868 -0.315 0.000 0.977 110 T HN 0.324 nan 8.240 nan 0.000 0.527 111 R N 1.316 121.900 120.500 0.140 0.000 2.066 111 R HA 0.062 4.402 4.340 -0.001 0.000 0.232 111 R C 1.972 178.400 176.300 0.213 0.000 1.131 111 R CA 1.290 57.496 56.100 0.177 0.000 0.955 111 R CB -0.840 29.510 30.300 0.083 0.000 0.851 111 R HN 0.510 nan 8.270 nan 0.000 0.432 112 G N 0.947 109.841 108.800 0.157 0.000 2.466 112 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.204 112 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.204 112 G C -0.806 174.205 174.900 0.184 0.000 1.600 112 G CA 0.202 45.382 45.100 0.132 0.000 1.038 112 G HN 0.572 nan 8.290 nan 0.000 0.515 113 Q N -0.376 119.500 119.800 0.127 0.000 2.312 113 Q HA -0.201 4.138 4.340 -0.001 0.000 0.303 113 Q C 0.847 176.948 176.000 0.168 0.000 1.172 113 Q CA 0.773 56.648 55.803 0.120 0.000 1.017 113 Q CB -1.091 27.730 28.738 0.137 0.000 1.145 113 Q HN 0.326 nan 8.270 nan 0.000 0.296 114 S N 1.943 117.622 115.700 -0.035 0.000 2.489 114 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 114 S C 0.947 175.281 174.600 -0.443 0.000 0.995 114 S CA 0.903 58.790 58.200 -0.522 0.000 0.934 114 S CB 0.151 62.976 63.200 -0.624 0.000 0.771 114 S HN 0.774 nan 8.310 nan 0.000 0.522 115 E N 0.721 120.826 120.200 -0.158 0.000 2.609 115 E HA 0.253 4.603 4.350 -0.001 0.000 0.208 115 E C 0.148 176.753 176.600 0.008 0.000 1.013 115 E CA -0.587 55.758 56.400 -0.091 0.000 1.093 115 E CB -0.111 29.547 29.700 -0.070 0.000 1.129 115 E HN 0.185 nan 8.360 nan 0.000 0.450 116 N N 1.279 120.031 118.700 0.086 0.000 2.415 116 N HA 0.025 4.764 4.740 -0.001 0.000 0.248 116 N C 0.669 176.257 175.510 0.131 0.000 1.271 116 N CA 0.024 53.154 53.050 0.133 0.000 0.913 116 N CB 0.955 39.565 38.487 0.206 0.000 1.129 116 N HN 0.274 nan 8.380 nan 0.000 0.444 117 L N 1.682 122.976 121.223 0.118 0.000 2.395 117 L HA 0.027 4.367 4.340 -0.001 0.000 0.218 117 L C 2.353 179.308 176.870 0.143 0.000 1.130 117 L CA 0.384 55.290 54.840 0.109 0.000 0.826 117 L CB -0.122 41.992 42.059 0.092 0.000 0.941 117 L HN 0.632 nan 8.230 nan 0.000 0.451 118 M N -1.073 118.625 119.600 0.164 0.000 2.132 118 M HA -0.257 4.222 4.480 -0.001 0.000 0.263 118 M C 2.238 178.639 176.300 0.167 0.000 1.065 118 M CA 1.769 57.156 55.300 0.145 0.000 1.122 118 M CB -0.281 32.386 32.600 0.112 0.000 1.365 118 M HN 0.434 nan 8.290 nan 0.000 0.411 119 W N 1.791 123.082 121.300 -0.015 0.000 2.304 119 W HA -0.295 4.365 4.660 -0.001 0.000 0.315 119 W C 1.650 178.078 176.519 -0.152 0.000 1.233 119 W CA 2.216 59.499 57.345 -0.104 0.000 1.261 119 W CB -0.914 28.482 29.460 -0.106 0.000 1.150 119 W HN 0.327 nan 8.180 nan 0.000 0.494 120 D N -0.128 120.395 120.400 0.204 0.000 2.104 120 D HA -0.198 4.441 4.640 -0.001 0.000 0.194 120 D C 2.165 178.520 176.300 0.091 0.000 0.994 120 D CA 2.016 56.077 54.000 0.102 0.000 0.830 120 D CB -0.724 40.121 40.800 0.074 0.000 0.959 120 D HN 0.193 nan 8.370 nan 0.000 0.452 121 I N 0.294 120.934 120.570 0.116 0.000 2.286 121 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 121 I C 2.247 178.455 176.117 0.151 0.000 1.115 121 I CA 0.668 62.053 61.300 0.142 0.000 1.392 121 I CB -0.129 37.973 38.000 0.170 0.000 1.065 121 I HN 0.016 nan 8.210 nan 0.000 0.418 122 L N 0.096 121.390 121.223 0.117 0.000 2.291 122 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 122 L C 2.540 179.486 176.870 0.127 0.000 1.120 122 L CA 0.941 55.870 54.840 0.148 0.000 0.799 122 L CB -0.488 41.661 42.059 0.149 0.000 0.925 122 L HN 0.200 nan 8.230 nan 0.000 0.446 123 R N -0.198 120.301 120.500 -0.003 0.000 2.189 123 R HA -0.052 4.287 4.340 -0.001 0.000 0.218 123 R C 1.072 177.370 176.300 -0.004 0.000 1.074 123 R CA 0.068 56.149 56.100 -0.032 0.000 0.991 123 R CB -0.339 29.924 30.300 -0.062 0.000 0.883 123 R HN 0.340 nan 8.270 nan 0.000 0.457 124 N N 0.551 119.258 118.700 0.011 0.000 2.468 124 N HA -0.069 4.671 4.740 -0.001 0.000 0.265 124 N C 0.605 176.052 175.510 -0.105 0.000 1.199 124 N CA 1.294 54.325 53.050 -0.033 0.000 0.928 124 N CB 0.922 39.439 38.487 0.051 0.000 1.059 124 N HN 0.366 nan 8.380 nan 0.000 0.467 125 G N 3.351 111.906 108.800 -0.409 0.000 2.195 125 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.246 125 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.246 125 G C 0.148 174.945 174.900 -0.172 0.000 0.984 125 G CA -0.106 44.715 45.100 -0.465 0.000 0.633 125 G HN 0.592 nan 8.290 nan 0.000 0.525 126 I N 2.071 122.541 120.570 -0.166 0.000 2.339 126 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 126 I C 0.726 176.819 176.117 -0.041 0.000 0.994 126 I CA -0.869 60.379 61.300 -0.086 0.000 1.191 126 I CB 1.373 39.405 38.000 0.054 0.000 1.343 126 I HN -0.005 nan 8.210 nan 0.000 0.458 127 I N 5.406 125.930 120.570 -0.076 0.000 2.453 127 I HA -0.016 4.153 4.170 -0.001 0.000 0.300 127 I C 1.139 177.351 176.117 0.158 0.000 1.159 127 I CA 0.347 61.670 61.300 0.040 0.000 1.379 127 I CB -0.129 37.891 38.000 0.033 0.000 1.460 127 I HN 0.567 nan 8.210 nan 0.000 0.601 128 S N 3.797 119.589 115.700 0.154 0.000 2.559 128 S HA -0.056 4.414 4.470 -0.001 0.000 0.282 128 S C 1.597 176.313 174.600 0.193 0.000 1.336 128 S CA 0.194 58.512 58.200 0.198 0.000 1.037 128 S CB 0.777 64.059 63.200 0.137 0.000 0.853 128 S HN 0.781 nan 8.310 nan 0.000 0.523 129 S N 2.723 118.537 115.700 0.190 0.000 2.453 129 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 129 S C 1.681 176.368 174.600 0.146 0.000 1.005 129 S CA 1.048 59.342 58.200 0.156 0.000 0.949 129 S CB -0.490 62.779 63.200 0.116 0.000 0.774 129 S HN 0.674 nan 8.310 nan 0.000 0.510 130 S N 2.504 118.284 115.700 0.132 0.000 2.428 130 S HA 0.003 4.472 4.470 -0.001 0.000 0.230 130 S C 1.239 175.903 174.600 0.108 0.000 1.014 130 S CA 0.884 59.155 58.200 0.119 0.000 0.957 130 S CB -0.319 62.937 63.200 0.092 0.000 0.784 130 S HN 0.901 nan 8.310 nan 0.000 0.499 131 K N 0.812 121.275 120.400 0.104 0.000 2.699 131 K HA 0.430 4.750 4.320 -0.001 0.000 0.210 131 K C 0.894 177.553 176.600 0.097 0.000 1.076 131 K CA -0.250 56.087 56.287 0.083 0.000 1.109 131 K CB 0.220 32.758 32.500 0.064 0.000 0.862 131 K HN 0.059 nan 8.250 nan 0.000 0.470 132 L N 0.501 121.796 121.223 0.121 0.000 2.068 132 L HA 0.095 4.435 4.340 -0.001 0.000 0.204 132 L C 1.719 178.599 176.870 0.017 0.000 1.076 132 L CA 1.241 56.162 54.840 0.135 0.000 0.753 132 L CB -0.324 41.850 42.059 0.191 0.000 0.910 132 L HN 0.393 nan 8.230 nan 0.000 0.439 133 L N -0.600 120.569 121.223 -0.089 0.000 2.056 133 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 133 L C 2.724 179.512 176.870 -0.136 0.000 1.078 133 L CA 2.067 56.724 54.840 -0.306 0.000 0.749 133 L CB -0.825 41.012 42.059 -0.369 0.000 0.901 133 L HN 0.572 nan 8.230 nan 0.000 0.433 134 S N -2.005 113.664 115.700 -0.052 0.000 2.356 134 S HA -0.224 4.246 4.470 -0.001 0.000 0.223 134 S C 1.937 176.538 174.600 0.001 0.000 1.032 134 S CA 1.745 59.932 58.200 -0.022 0.000 1.005 134 S CB -1.239 61.962 63.200 0.001 0.000 0.867 134 S HN 0.533 nan 8.310 nan 0.000 0.449 135 T N 2.517 117.088 114.554 0.028 0.000 2.665 135 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 135 T C 1.700 176.435 174.700 0.057 0.000 1.035 135 T CA 1.781 63.916 62.100 0.059 0.000 1.151 135 T CB -0.590 68.340 68.868 0.103 0.000 0.862 135 T HN 0.409 nan 8.240 nan 0.000 0.438 136 I N 0.312 120.899 120.570 0.029 0.000 2.208 136 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 136 I C 2.557 178.681 176.117 0.011 0.000 1.097 136 I CA 1.468 62.781 61.300 0.022 0.000 1.363 136 I CB -0.141 37.835 38.000 -0.039 0.000 1.051 136 I HN 0.204 nan 8.210 nan 0.000 0.413 137 K N 0.492 120.882 120.400 -0.016 0.000 1.984 137 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 137 K C 0.963 177.573 176.600 0.016 0.000 1.046 137 K CA 1.834 58.117 56.287 -0.006 0.000 0.934 137 K CB -0.196 32.291 32.500 -0.022 0.000 0.717 137 K HN 0.429 nan 8.250 nan 0.000 0.438 138 N N -0.076 118.636 118.700 0.021 0.000 2.275 138 N HA 0.159 4.898 4.740 -0.001 0.000 0.236 138 N C -0.112 175.425 175.510 0.045 0.000 1.154 138 N CA -0.044 53.024 53.050 0.029 0.000 0.866 138 N CB 1.423 39.924 38.487 0.023 0.000 1.093 138 N HN 0.231 nan 8.380 nan 0.000 0.515 139 G N 2.167 111.001 108.800 0.058 0.000 2.750 139 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.228 139 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.228 139 G C -2.352 172.588 174.900 0.066 0.000 1.367 139 G CA -0.665 44.483 45.100 0.080 0.000 0.871 139 G HN 0.138 nan 8.290 nan 0.000 0.560 140 P HA 0.214 nan 4.420 nan 0.000 0.266 140 P C 1.431 178.660 177.300 -0.117 0.000 1.381 140 P CA 0.946 64.044 63.100 -0.003 0.000 0.940 140 P CB 0.489 32.209 31.700 0.032 0.000 1.435 141 T N 1.241 115.757 114.554 -0.064 0.000 2.622 141 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 141 T C 1.546 176.234 174.700 -0.020 0.000 1.047 141 T CA 1.817 63.877 62.100 -0.067 0.000 1.159 141 T CB -0.480 68.452 68.868 0.106 0.000 0.863 141 T HN 0.129 nan 8.240 nan 0.000 0.422 142 K N 1.305 121.708 120.400 0.007 0.000 2.163 142 K HA -0.106 4.213 4.320 -0.001 0.000 0.210 142 K C 2.076 178.668 176.600 -0.014 0.000 1.048 142 K CA 0.892 57.185 56.287 0.010 0.000 0.928 142 K CB -1.388 31.119 32.500 0.013 0.000 0.716 142 K HN 0.205 nan 8.250 nan 0.000 0.459 143 V N 0.088 119.967 119.914 -0.057 0.000 2.490 143 V HA -0.181 3.939 4.120 -0.001 0.000 0.250 143 V C 1.404 177.324 176.094 -0.289 0.000 1.061 143 V CA 1.531 63.731 62.300 -0.167 0.000 1.064 143 V CB -0.504 31.178 31.823 -0.234 0.000 0.670 143 V HN 0.208 nan 8.190 nan 0.000 0.461 144 F N -0.709 119.141 119.950 -0.167 0.000 2.660 144 F HA 0.265 4.791 4.527 -0.001 0.000 0.302 144 F C 0.967 176.766 175.800 -0.003 0.000 1.103 144 F CA -0.176 57.776 58.000 -0.080 0.000 1.340 144 F CB 0.148 39.058 39.000 -0.150 0.000 1.048 144 F HN 0.174 nan 8.300 nan 0.000 0.551 145 E N 0.582 120.848 120.200 0.110 0.000 2.299 145 E HA 0.558 4.908 4.350 -0.001 0.000 0.260 145 E C -2.501 174.130 176.600 0.052 0.000 0.944 145 E CA -2.036 54.416 56.400 0.086 0.000 0.815 145 E CB 0.939 30.682 29.700 0.071 0.000 1.252 145 E HN -0.118 nan 8.360 nan 0.000 0.418 146 P HA 0.538 nan 4.420 nan 0.000 0.296 146 P C -1.106 176.210 177.300 0.027 0.000 1.287 146 P CA -0.688 62.435 63.100 0.037 0.000 0.995 146 P CB 1.215 32.944 31.700 0.048 0.000 1.423 156 G N 0.612 109.507 108.800 0.159 0.000 4.379 156 G HA2 0.534 4.494 3.960 -0.001 0.000 0.290 156 G HA3 0.534 4.494 3.960 -0.001 0.000 0.290 156 G C 0.149 175.073 174.900 0.040 0.000 1.065 156 G CA 0.196 45.345 45.100 0.082 0.000 0.833 156 G HN 0.802 nan 8.290 nan 0.000 0.512 157 G N 0.363 109.145 108.800 -0.030 0.000 3.265 157 G HA2 0.622 4.582 3.960 -0.001 0.000 0.171 157 G HA3 0.622 4.582 3.960 -0.001 0.000 0.171 157 G C -1.500 173.125 174.900 -0.458 0.000 1.110 157 G CA -0.213 44.803 45.100 -0.140 0.000 0.855 157 G HN -0.115 nan 8.290 nan 0.000 0.658 158 P HA 0.002 nan 4.420 nan 0.000 0.216 158 P C 2.078 179.063 177.300 -0.526 0.000 1.153 158 P CA 1.043 63.345 63.100 -1.330 0.000 0.844 158 P CB -0.061 30.968 31.700 -1.119 0.000 0.787 159 V N 1.348 121.012 119.914 -0.417 0.000 2.282 159 V HA -0.286 3.834 4.120 -0.001 0.000 0.249 159 V C 2.868 178.707 176.094 -0.425 0.000 1.057 159 V CA 2.510 64.546 62.300 -0.440 0.000 1.032 159 V CB -1.826 29.615 31.823 -0.638 0.000 0.645 159 V HN 0.123 nan 8.190 nan 0.000 0.447 160 A N -0.613 121.995 122.820 -0.354 0.000 1.940 160 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 160 A C 2.092 179.612 177.584 -0.107 0.000 1.176 160 A CA 2.068 53.990 52.037 -0.191 0.000 0.631 160 A CB -0.730 18.240 19.000 -0.049 0.000 0.814 160 A HN 0.543 nan 8.150 nan 0.000 0.446 161 F N 1.203 121.003 119.950 -0.251 0.000 2.043 161 F HA -0.120 4.407 4.527 -0.001 0.000 0.297 161 F C 2.358 178.027 175.800 -0.220 0.000 1.121 161 F CA 1.881 59.772 58.000 -0.182 0.000 1.199 161 F CB -0.916 38.015 39.000 -0.114 0.000 0.968 161 F HN 0.204 nan 8.300 nan 0.000 0.478 162 G N 0.697 109.389 108.800 -0.180 0.000 2.469 162 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 162 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 162 G C 1.794 176.515 174.900 -0.298 0.000 1.150 162 G CA 1.239 46.176 45.100 -0.272 0.000 0.763 162 G HN 0.467 nan 8.290 nan 0.000 0.561 163 L N 0.366 121.439 121.223 -0.249 0.000 2.291 163 L HA 0.040 4.380 4.340 -0.001 0.000 0.214 163 L C 2.899 179.666 176.870 -0.172 0.000 1.120 163 L CA 1.227 55.950 54.840 -0.195 0.000 0.799 163 L CB -0.071 41.880 42.059 -0.179 0.000 0.925 163 L HN 0.405 nan 8.230 nan 0.000 0.446 164 R N -2.827 117.545 120.500 -0.213 0.000 2.397 164 R HA 0.119 4.459 4.340 -0.001 0.000 0.241 164 R C 1.676 177.826 176.300 -0.249 0.000 0.914 164 R CA 0.061 56.054 56.100 -0.178 0.000 1.071 164 R CB -0.450 29.773 30.300 -0.128 0.000 1.116 164 R HN 0.091 nan 8.270 nan 0.000 0.524 165 C N 1.765 120.807 119.300 -0.430 0.000 2.611 165 C HA 0.084 4.544 4.460 -0.001 0.000 0.282 165 C C 2.197 177.045 174.990 -0.236 0.000 1.321 165 C CA 0.456 59.154 59.018 -0.534 0.000 1.747 165 C CB 0.195 27.132 27.740 -1.339 0.000 2.124 165 C HN 0.715 nan 8.230 nan 0.000 0.531 166 E N 1.260 121.336 120.200 -0.207 0.000 2.085 166 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 166 E C 1.238 177.826 176.600 -0.020 0.000 0.994 166 E CA 1.824 58.173 56.400 -0.084 0.000 0.801 166 E CB -0.448 29.201 29.700 -0.085 0.000 0.743 166 E HN 0.466 nan 8.360 nan 0.000 0.453 167 D N 0.303 120.684 120.400 -0.031 0.000 2.178 167 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 167 D C 1.844 178.149 176.300 0.009 0.000 0.980 167 D CA 1.611 55.605 54.000 -0.011 0.000 0.842 167 D CB -0.128 40.660 40.800 -0.019 0.000 0.948 167 D HN 0.264 nan 8.370 nan 0.000 0.472 168 T N 0.471 115.052 114.554 0.046 0.000 2.708 168 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 168 T C 2.252 176.979 174.700 0.046 0.000 1.037 168 T CA 0.730 62.873 62.100 0.072 0.000 1.146 168 T CB -0.242 68.732 68.868 0.176 0.000 0.865 168 T HN -0.029 nan 8.240 nan 0.000 0.435 169 V N 1.464 121.439 119.914 0.101 0.000 2.453 169 V HA -0.238 3.882 4.120 -0.001 0.000 0.252 169 V C 2.379 178.450 176.094 -0.037 0.000 1.068 169 V CA 1.684 64.008 62.300 0.040 0.000 1.070 169 V CB -0.545 31.339 31.823 0.102 0.000 0.664 169 V HN 0.484 nan 8.190 nan 0.000 0.461 170 K N -0.216 120.167 120.400 -0.027 0.000 2.001 170 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 170 K C 1.975 178.527 176.600 -0.079 0.000 1.048 170 K CA 1.610 57.862 56.287 -0.059 0.000 0.932 170 K CB -0.373 32.112 32.500 -0.024 0.000 0.715 170 K HN 0.461 nan 8.250 nan 0.000 0.437 171 D N 1.219 121.587 120.400 -0.053 0.000 2.133 171 D HA -0.216 4.423 4.640 -0.001 0.000 0.192 171 D C 1.943 178.192 176.300 -0.084 0.000 1.001 171 D CA 1.279 55.244 54.000 -0.057 0.000 0.844 171 D CB -0.374 40.405 40.800 -0.034 0.000 0.944 171 D HN 0.213 nan 8.370 nan 0.000 0.447 172 I N 0.773 121.287 120.570 -0.093 0.000 2.099 172 I HA -0.271 3.899 4.170 -0.001 0.000 0.239 172 I C 2.584 178.588 176.117 -0.188 0.000 1.066 172 I CA 0.850 62.073 61.300 -0.129 0.000 1.324 172 I CB -0.414 37.505 38.000 -0.134 0.000 1.037 172 I HN -0.097 nan 8.210 nan 0.000 0.401 173 V N 0.374 120.147 119.914 -0.234 0.000 2.252 173 V HA -0.374 3.745 4.120 -0.001 0.000 0.249 173 V C 2.619 178.558 176.094 -0.260 0.000 1.056 173 V CA 2.135 64.228 62.300 -0.345 0.000 1.022 173 V CB -0.787 30.712 31.823 -0.540 0.000 0.641 173 V HN 0.573 nan 8.190 nan 0.000 0.445 174 C N -0.099 119.088 119.300 -0.187 0.000 2.491 174 C HA -0.178 4.281 4.460 -0.001 0.000 0.283 174 C C 2.893 177.834 174.990 -0.083 0.000 1.238 174 C CA 1.701 60.651 59.018 -0.115 0.000 1.735 174 C CB -0.919 26.775 27.740 -0.077 0.000 2.080 174 C HN 0.685 nan 8.230 nan 0.000 0.463 175 K N 0.306 120.662 120.400 -0.073 0.000 2.026 175 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 175 K C 1.653 178.223 176.600 -0.050 0.000 1.048 175 K CA 1.789 58.046 56.287 -0.051 0.000 0.929 175 K CB -0.198 32.276 32.500 -0.042 0.000 0.713 175 K HN 0.549 nan 8.250 nan 0.000 0.439 176 L N -0.026 121.153 121.223 -0.073 0.000 2.362 176 L HA 0.086 4.425 4.340 -0.001 0.000 0.204 176 L C 2.364 179.187 176.870 -0.078 0.000 1.060 176 L CA -0.278 54.526 54.840 -0.061 0.000 0.827 176 L CB -0.336 41.688 42.059 -0.057 0.000 1.027 176 L HN 0.030 nan 8.230 nan 0.000 0.474 177 I N 0.802 121.270 120.570 -0.170 0.000 2.142 177 I HA -0.224 3.946 4.170 -0.001 0.000 0.240 177 I C 1.622 177.703 176.117 -0.059 0.000 1.078 177 I CA 1.378 62.562 61.300 -0.193 0.000 1.343 177 I CB -0.972 36.829 38.000 -0.331 0.000 1.046 177 I HN 0.379 nan 8.210 nan 0.000 0.405 178 C N 1.569 120.830 119.300 -0.066 0.000 2.492 178 C HA 0.457 4.916 4.460 -0.001 0.000 0.317 178 C C 1.556 176.543 174.990 -0.006 0.000 1.347 178 C CA -0.608 58.404 59.018 -0.010 0.000 1.759 178 C CB -1.386 26.351 27.740 -0.005 0.000 2.127 178 C HN 0.691 nan 8.230 nan 0.000 0.579 179 G N 2.284 111.077 108.800 -0.010 0.000 2.293 179 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.271 179 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.271 179 G C 0.223 175.120 174.900 -0.006 0.000 0.857 179 G CA 1.085 46.182 45.100 -0.005 0.000 1.221 179 G HN 0.679 nan 8.290 nan 0.000 0.445 180 D N -2.554 117.836 120.400 -0.017 0.000 3.012 180 D HA -0.194 4.445 4.640 -0.001 0.000 0.222 180 D C 1.333 177.629 176.300 -0.007 0.000 1.167 180 D CA 1.656 55.648 54.000 -0.015 0.000 0.854 180 D CB -1.312 39.481 40.800 -0.012 0.000 1.107 180 D HN 1.614 nan 8.370 nan 0.000 0.421 181 A N 0.243 123.064 122.820 0.000 0.000 2.583 181 A HA 0.308 4.628 4.320 -0.001 0.000 0.231 181 A C 1.064 178.651 177.584 0.005 0.000 1.065 181 A CA 0.750 52.793 52.037 0.010 0.000 0.760 181 A CB 0.301 19.317 19.000 0.027 0.000 1.001 181 A HN 0.604 nan 8.150 nan 0.000 0.509 182 S N 0.598 116.300 115.700 0.004 0.000 2.576 182 S HA 0.624 5.094 4.470 -0.001 0.000 0.276 182 S C -0.009 174.593 174.600 0.004 0.000 1.339 182 S CA 0.062 58.259 58.200 -0.006 0.000 1.039 182 S CB 0.926 64.117 63.200 -0.014 0.000 0.902 182 S HN 2.238 nan 8.310 nan 0.000 0.516 183 A N 1.823 124.640 122.820 -0.006 0.000 2.599 183 A HA 0.732 5.052 4.320 -0.001 0.000 0.290 183 A C -1.043 176.528 177.584 -0.021 0.000 1.101 183 A CA -0.942 51.104 52.037 0.015 0.000 0.674 183 A CB 1.247 20.273 19.000 0.044 0.000 1.277 183 A HN 1.056 nan 8.150 nan 0.000 0.419 184 N N -0.495 118.201 118.700 -0.006 0.000 2.262 184 N HA 0.482 5.221 4.740 -0.001 0.000 0.295 184 N C -0.388 175.058 175.510 -0.106 0.000 1.161 184 N CA -0.669 52.303 53.050 -0.131 0.000 0.767 184 N CB 1.875 40.194 38.487 -0.281 0.000 1.499 184 N HN 0.707 nan 8.380 nan 0.000 0.476 185 R N 0.036 120.425 120.500 -0.186 0.000 2.342 185 R HA 0.214 4.553 4.340 -0.001 0.000 0.204 185 R C -0.061 176.184 176.300 -0.092 0.000 0.882 185 R CA -0.112 55.974 56.100 -0.022 0.000 1.041 185 R CB 0.589 30.884 30.300 -0.009 0.000 1.188 185 R HN 0.525 nan 8.270 nan 0.000 0.598 186 Q N 1.059 120.674 119.800 -0.309 0.000 2.274 186 Q HA 0.333 4.673 4.340 -0.001 0.000 0.256 186 Q C -1.160 174.495 176.000 -0.575 0.000 0.927 186 Q CA 0.134 55.797 55.803 -0.232 0.000 0.939 186 Q CB 1.437 30.087 28.738 -0.147 0.000 1.201 186 Q HN -0.006 nan 8.270 nan 0.000 0.426 187 F N -0.234 119.808 119.950 0.154 0.000 2.540 187 F HA 0.498 5.025 4.527 -0.001 0.000 0.317 187 F C 0.920 176.905 175.800 0.309 0.000 1.104 187 F CA -0.793 57.318 58.000 0.184 0.000 0.913 187 F CB 1.730 40.843 39.000 0.190 0.000 1.170 187 F HN 0.568 nan 8.300 nan 0.000 0.450 188 G N 0.968 109.966 108.800 0.331 0.000 2.504 188 G HA2 0.196 4.156 3.960 -0.001 0.000 0.257 188 G HA3 0.196 4.156 3.960 -0.001 0.000 0.257 188 G C -1.331 173.531 174.900 -0.064 0.000 1.451 188 G CA -0.271 44.889 45.100 0.100 0.000 1.059 188 G HN 0.417 nan 8.290 nan 0.000 0.550 189 F N 0.647 120.098 119.950 -0.831 0.000 2.424 189 F HA 0.577 5.103 4.527 -0.001 0.000 0.356 189 F C 0.269 175.927 175.800 -0.237 0.000 1.110 189 F CA -1.318 56.313 58.000 -0.615 0.000 1.161 189 F CB 0.872 39.257 39.000 -1.024 0.000 1.115 189 F HN 0.025 nan 8.300 nan 0.000 0.507 190 M N 7.971 127.380 119.600 -0.319 0.000 2.055 190 M HA 0.359 4.839 4.480 -0.001 0.000 0.346 190 M C -0.467 175.547 176.300 -0.476 0.000 1.074 190 M CA -0.090 55.035 55.300 -0.293 0.000 1.009 190 M CB 0.623 33.182 32.600 -0.069 0.000 1.423 190 M HN 0.338 nan 8.290 nan 0.000 0.410 191 I N 1.084 121.322 120.570 -0.552 0.000 2.634 191 I HA 0.037 4.207 4.170 -0.001 0.000 0.284 191 I C 0.928 176.896 176.117 -0.247 0.000 1.124 191 I CA -0.172 60.830 61.300 -0.497 0.000 1.417 191 I CB 1.197 38.912 38.000 -0.476 0.000 1.396 191 I HN 0.570 nan 8.210 nan 0.000 0.571 192 S N 7.603 123.174 115.700 -0.215 0.000 2.429 192 S HA 0.156 4.626 4.470 -0.001 0.000 0.292 192 S C -1.448 173.046 174.600 -0.177 0.000 1.183 192 S CA -1.300 56.791 58.200 -0.181 0.000 1.088 192 S CB 0.499 63.676 63.200 -0.038 0.000 1.018 192 S HN 0.352 nan 8.310 nan 0.000 0.511 193 P HA -0.129 nan 4.420 nan 0.000 0.215 193 P C 1.520 178.816 177.300 -0.008 0.000 1.157 193 P CA 1.682 64.753 63.100 -0.048 0.000 0.874 193 P CB -0.260 31.322 31.700 -0.197 0.000 0.790 194 T N -4.354 110.142 114.554 -0.097 0.000 3.113 194 T HA -0.016 4.333 4.350 -0.001 0.000 0.256 194 T C 0.844 175.511 174.700 -0.055 0.000 1.131 194 T CA 1.124 63.173 62.100 -0.085 0.000 1.074 194 T CB -0.710 68.093 68.868 -0.109 0.000 0.944 194 T HN 0.236 nan 8.240 nan 0.000 0.516 195 D N -0.831 119.531 120.400 -0.064 0.000 2.399 195 D HA 0.251 4.891 4.640 -0.001 0.000 0.269 195 D C 1.436 177.608 176.300 -0.214 0.000 1.105 195 D CA 0.188 54.128 54.000 -0.099 0.000 0.844 195 D CB -0.759 40.010 40.800 -0.051 0.000 1.372 195 D HN 0.323 nan 8.370 nan 0.000 0.517 196 G N 1.035 109.688 108.800 -0.245 0.000 2.395 196 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.300 196 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.300 196 G C 0.579 175.147 174.900 -0.553 0.000 0.998 196 G CA 1.084 45.935 45.100 -0.414 0.000 1.046 196 G HN 0.493 nan 8.290 nan 0.000 0.513 197 I N -2.357 117.849 120.570 -0.606 0.000 4.578 197 I HA 0.276 4.446 4.170 -0.001 0.000 0.312 197 I C 0.434 176.051 176.117 -0.834 0.000 1.224 197 I CA -0.167 60.557 61.300 -0.961 0.000 1.318 197 I CB 0.268 37.445 38.000 -1.372 0.000 1.388 197 I HN 0.097 nan 8.210 nan 0.000 0.461 198 F N 1.207 120.995 119.950 -0.271 0.000 2.403 198 F HA 0.690 5.216 4.527 -0.001 0.000 0.326 198 F C 0.749 176.444 175.800 -0.174 0.000 1.081 198 F CA -0.662 57.241 58.000 -0.162 0.000 1.041 198 F CB 1.296 40.218 39.000 -0.131 0.000 1.234 198 F HN -0.181 nan 8.300 nan 0.000 0.503 199 G N -0.081 108.791 108.800 0.120 0.000 2.682 199 G HA2 0.706 4.665 3.960 -0.001 0.000 0.290 199 G HA3 0.706 4.665 3.960 -0.001 0.000 0.290 199 G C -2.065 172.933 174.900 0.164 0.000 1.425 199 G CA -0.799 44.288 45.100 -0.023 0.000 0.807 199 G HN 0.593 nan 8.290 nan 0.000 0.482 200 V N -0.859 119.143 119.914 0.148 0.000 3.258 200 V HA 0.834 4.954 4.120 -0.001 0.000 0.299 200 V C -0.217 176.070 176.094 0.321 0.000 1.376 200 V CA -0.634 61.799 62.300 0.222 0.000 1.063 200 V CB 1.740 33.605 31.823 0.070 0.000 1.103 200 V HN 1.057 nan 8.190 nan 0.000 0.451 201 S N 0.299 116.185 115.700 0.311 0.000 2.740 201 S HA 0.942 5.412 4.470 -0.001 0.000 0.300 201 S C -1.740 172.933 174.600 0.123 0.000 1.147 201 S CA -0.549 57.841 58.200 0.317 0.000 0.871 201 S CB 1.609 65.150 63.200 0.569 0.000 1.173 201 S HN 0.563 nan 8.310 nan 0.000 0.510 202 L N 1.464 122.728 121.223 0.069 0.000 2.393 202 L HA 0.533 4.872 4.340 -0.001 0.000 0.260 202 L C 0.064 177.001 176.870 0.112 0.000 1.002 202 L CA -0.905 53.873 54.840 -0.102 0.000 0.818 202 L CB 1.903 43.596 42.059 -0.609 0.000 1.369 202 L HN 0.597 nan 8.230 nan 0.000 0.412 203 D N 0.905 121.358 120.400 0.089 0.000 2.091 203 D HA 0.061 4.701 4.640 -0.001 0.000 0.199 203 D C 0.058 176.543 176.300 0.309 0.000 0.980 203 D CA 1.589 55.690 54.000 0.169 0.000 0.831 203 D CB 0.475 41.330 40.800 0.093 0.000 0.987 203 D HN 0.173 nan 8.370 nan 0.000 0.460 204 L N -0.722 120.652 121.223 0.252 0.000 2.505 204 L HA 0.414 4.753 4.340 -0.001 0.000 0.259 204 L C -2.100 174.956 176.870 0.310 0.000 0.952 204 L CA -0.631 54.414 54.840 0.341 0.000 0.840 204 L CB 2.439 44.627 42.059 0.215 0.000 1.358 204 L HN 0.023 nan 8.230 nan 0.000 0.409 205 C N 4.511 124.048 119.300 0.395 0.000 2.481 205 C HA 0.873 5.332 4.460 -0.001 0.000 0.324 205 C C -0.796 174.351 174.990 0.262 0.000 1.170 205 C CA -0.391 58.822 59.018 0.324 0.000 1.361 205 C CB 1.044 29.009 27.740 0.375 0.000 1.977 205 C HN 0.697 nan 8.230 nan 0.000 0.459 206 V N 6.313 126.375 119.914 0.246 0.000 2.732 206 V HA 0.650 4.769 4.120 -0.001 0.000 0.310 206 V C -0.429 175.741 176.094 0.127 0.000 1.053 206 V CA -0.580 61.821 62.300 0.169 0.000 0.957 206 V CB 1.628 33.567 31.823 0.193 0.000 1.018 206 V HN 0.973 nan 8.190 nan 0.000 0.452 207 N N 1.158 119.904 118.700 0.077 0.000 2.483 207 N HA -0.113 4.626 4.740 -0.001 0.000 0.280 207 N C -1.005 174.525 175.510 0.034 0.000 1.315 207 N CA 0.306 53.387 53.050 0.052 0.000 0.637 207 N CB -0.616 37.908 38.487 0.063 0.000 0.893 207 N HN 0.617 nan 8.380 nan 0.000 0.535 208 V N 0.960 120.869 119.914 -0.008 0.000 2.950 208 V HA 0.361 4.480 4.120 -0.001 0.000 0.295 208 V C -0.160 175.881 176.094 -0.087 0.000 1.297 208 V CA -0.730 61.525 62.300 -0.075 0.000 0.962 208 V CB 2.658 34.418 31.823 -0.105 0.000 1.081 208 V HN 0.426 nan 8.190 nan 0.000 0.432 209 E N 0.966 121.100 120.200 -0.109 0.000 2.412 209 E HA 0.790 5.140 4.350 -0.001 0.000 0.255 209 E C -1.086 175.453 176.600 -0.102 0.000 0.933 209 E CA -0.772 55.579 56.400 -0.081 0.000 0.823 209 E CB 2.285 31.956 29.700 -0.048 0.000 1.352 209 E HN 0.662 nan 8.360 nan 0.000 0.406 210 S N 0.617 116.274 115.700 -0.072 0.000 2.607 210 S HA 0.440 4.910 4.470 -0.001 0.000 0.303 210 S C -0.832 173.745 174.600 -0.038 0.000 1.086 210 S CA -0.920 57.243 58.200 -0.062 0.000 0.995 210 S CB 1.417 64.576 63.200 -0.067 0.000 1.084 210 S HN 0.306 nan 8.310 nan 0.000 0.507 211 Q N 1.079 120.867 119.800 -0.021 0.000 3.255 211 Q HA 0.447 4.786 4.340 -0.001 0.000 0.231 211 Q C 0.440 176.364 176.000 -0.127 0.000 0.935 211 Q CA 0.042 55.824 55.803 -0.035 0.000 0.714 211 Q CB 0.978 29.733 28.738 0.027 0.000 1.345 211 Q HN 1.134 nan 8.270 nan 0.000 0.463 212 G N 2.414 111.119 108.800 -0.158 0.000 2.603 212 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.245 212 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.245 212 G C 0.139 174.906 174.900 -0.222 0.000 1.195 212 G CA 0.114 45.063 45.100 -0.252 0.000 0.953 212 G HN 0.458 nan 8.290 nan 0.000 0.566 213 D N 0.888 121.090 120.400 -0.331 0.000 2.339 213 D HA 0.201 4.840 4.640 -0.001 0.000 0.217 213 D C 0.736 177.050 176.300 0.024 0.000 1.050 213 D CA 0.277 54.190 54.000 -0.146 0.000 0.856 213 D CB 0.086 40.818 40.800 -0.113 0.000 0.922 213 D HN 0.285 nan 8.370 nan 0.000 0.518 214 F N 1.014 120.882 119.950 -0.137 0.000 2.412 214 F HA 0.309 4.836 4.527 -0.001 0.000 0.348 214 F C 1.100 176.806 175.800 -0.157 0.000 1.102 214 F CA -0.879 57.026 58.000 -0.158 0.000 1.196 214 F CB 1.243 40.134 39.000 -0.182 0.000 1.144 214 F HN -0.409 nan 8.300 nan 0.000 0.541 215 I N 4.268 124.846 120.570 0.013 0.000 2.342 215 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 215 I C -0.612 175.368 176.117 -0.227 0.000 1.010 215 I CA -0.546 60.649 61.300 -0.175 0.000 1.308 215 I CB 1.458 39.283 38.000 -0.292 0.000 1.400 215 I HN 0.361 nan 8.210 nan 0.000 0.488 216 L N 8.102 129.193 121.223 -0.219 0.000 2.294 216 L HA 0.483 4.823 4.340 -0.001 0.000 0.283 216 L C -0.994 175.759 176.870 -0.195 0.000 1.015 216 L CA -0.018 54.749 54.840 -0.121 0.000 0.831 216 L CB 0.416 42.459 42.059 -0.027 0.000 1.217 216 L HN 0.233 nan 8.230 nan 0.000 0.420 217 F N 3.539 123.478 119.950 -0.018 0.000 2.494 217 F HA 0.280 4.807 4.527 -0.001 0.000 0.369 217 F C 1.430 177.227 175.800 -0.005 0.000 1.098 217 F CA 0.008 58.004 58.000 -0.007 0.000 1.154 217 F CB 0.231 39.216 39.000 -0.025 0.000 1.103 217 F HN 0.611 nan 8.300 nan 0.000 0.549 218 T N -1.580 113.040 114.554 0.110 0.000 2.788 218 T HA 0.122 4.471 4.350 -0.001 0.000 0.280 218 T C 0.940 175.683 174.700 0.072 0.000 0.984 218 T CA -0.639 61.503 62.100 0.070 0.000 0.972 218 T CB 1.029 69.920 68.868 0.038 0.000 1.039 218 T HN 0.604 nan 8.240 nan 0.000 0.530 219 D N -0.679 119.744 120.400 0.038 0.000 2.352 219 D HA -0.062 4.578 4.640 -0.001 0.000 0.232 219 D C 0.943 177.258 176.300 0.026 0.000 1.055 219 D CA 0.208 54.221 54.000 0.021 0.000 0.891 219 D CB -0.244 40.558 40.800 0.003 0.000 0.897 219 D HN 0.579 nan 8.370 nan 0.000 0.529 220 R N 0.090 120.612 120.500 0.038 0.000 2.865 220 R HA 0.292 4.631 4.340 -0.001 0.000 0.370 220 R C -0.412 175.922 176.300 0.056 0.000 1.168 220 R CA -0.271 55.852 56.100 0.040 0.000 1.058 220 R CB 0.646 30.967 30.300 0.035 0.000 1.419 220 R HN -0.074 nan 8.270 nan 0.000 0.580 221 S N -0.103 115.638 115.700 0.069 0.000 2.616 221 S HA 0.369 4.838 4.470 -0.001 0.000 0.277 221 S C -0.600 174.041 174.600 0.069 0.000 1.234 221 S CA -0.287 57.972 58.200 0.099 0.000 1.028 221 S CB 1.477 64.777 63.200 0.168 0.000 0.988 221 S HN 0.335 nan 8.310 nan 0.000 0.522 222 C N 3.677 123.026 119.300 0.081 0.000 2.432 222 C HA 0.528 4.988 4.460 -0.001 0.000 0.334 222 C C -0.299 174.659 174.990 -0.054 0.000 1.155 222 C CA -0.778 58.236 59.018 -0.007 0.000 1.335 222 C CB -0.674 27.108 27.740 0.070 0.000 1.964 222 C HN 0.772 nan 8.230 nan 0.000 0.444 223 I N 4.086 124.544 120.570 -0.186 0.000 2.396 223 I HA 0.374 4.543 4.170 -0.001 0.000 0.292 223 I C -0.895 174.979 176.117 -0.405 0.000 0.999 223 I CA -0.215 60.990 61.300 -0.157 0.000 1.310 223 I CB 0.860 38.791 38.000 -0.116 0.000 1.404 223 I HN 0.542 nan 8.210 nan 0.000 0.496 224 Y N 3.705 124.009 120.300 0.006 0.000 2.329 224 Y HA 0.286 4.835 4.550 -0.001 0.000 0.328 224 Y C -0.024 175.861 175.900 -0.024 0.000 0.992 224 Y CA -0.928 57.172 58.100 -0.000 0.000 1.151 224 Y CB 1.313 39.781 38.460 0.013 0.000 1.150 224 Y HN 0.407 nan 8.280 nan 0.000 0.450 225 E N 4.150 124.384 120.200 0.057 0.000 2.166 225 E HA 0.193 4.542 4.350 -0.001 0.000 0.279 225 E C -0.354 176.233 176.600 -0.023 0.000 1.095 225 E CA -0.157 56.224 56.400 -0.031 0.000 0.888 225 E CB 0.466 30.083 29.700 -0.138 0.000 1.041 225 E HN 0.424 nan 8.360 nan 0.000 0.414 226 I N 2.985 123.545 120.570 -0.016 0.000 2.472 226 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 226 I C 0.326 176.410 176.117 -0.055 0.000 1.016 226 I CA -0.625 60.672 61.300 -0.006 0.000 1.348 226 I CB 0.469 38.474 38.000 0.009 0.000 1.417 226 I HN 0.217 nan 8.210 nan 0.000 0.521 227 K N 4.100 124.497 120.400 -0.005 0.000 2.705 227 K HA 0.348 4.667 4.320 -0.001 0.000 0.238 227 K C -1.375 175.281 176.600 0.094 0.000 0.996 227 K CA -0.146 56.155 56.287 0.023 0.000 1.007 227 K CB 1.104 33.633 32.500 0.048 0.000 1.206 227 K HN 0.585 nan 8.250 nan 0.000 0.488 228 C N 2.771 122.122 119.300 0.085 0.000 2.648 228 C HA 0.257 4.716 4.460 -0.001 0.000 0.419 228 C C 0.364 175.549 174.990 0.325 0.000 1.352 228 C CA -0.651 58.463 59.018 0.160 0.000 1.816 228 C CB -0.351 27.286 27.740 -0.172 0.000 2.598 228 C HN 0.537 nan 8.230 nan 0.000 0.598 229 R N 2.970 123.692 120.500 0.370 0.000 2.471 229 R HA 0.129 4.468 4.340 -0.001 0.000 0.292 229 R C 0.518 177.089 176.300 0.452 0.000 1.192 229 R CA -0.474 55.850 56.100 0.374 0.000 1.257 229 R CB -0.127 30.294 30.300 0.202 0.000 1.130 229 R HN 0.853 nan 8.270 nan 0.000 0.558 230 F N 3.370 123.411 119.950 0.151 0.000 2.154 230 F HA -0.262 4.264 4.527 -0.001 0.000 0.301 230 F C 2.015 177.719 175.800 -0.159 0.000 1.087 230 F CA 1.839 59.617 58.000 -0.370 0.000 1.274 230 F CB 0.282 39.047 39.000 -0.392 0.000 1.009 230 F HN 0.321 nan 8.300 nan 0.000 0.485 231 K N -1.572 118.882 120.400 0.090 0.000 2.589 231 K HA -0.151 4.169 4.320 -0.001 0.000 0.192 231 K C 0.494 176.953 176.600 -0.235 0.000 1.029 231 K CA 1.190 57.411 56.287 -0.110 0.000 1.031 231 K CB -0.640 31.802 32.500 -0.097 0.000 0.821 231 K HN 0.420 nan 8.250 nan 0.000 0.502 232 Y N 0.182 120.499 120.300 0.029 0.000 2.471 232 Y HA 0.189 4.739 4.550 -0.001 0.000 0.249 232 Y C 0.302 176.355 175.900 0.254 0.000 1.116 232 Y CA -1.112 57.086 58.100 0.164 0.000 1.240 232 Y CB 0.786 39.492 38.460 0.411 0.000 1.251 232 Y HN 0.019 nan 8.280 nan 0.000 0.527 233 L N 2.394 123.695 121.223 0.130 0.000 2.543 233 L HA 0.074 4.414 4.340 -0.001 0.000 0.285 233 L C -0.354 176.576 176.870 0.100 0.000 1.236 233 L CA 0.268 55.111 54.840 0.005 0.000 0.871 233 L CB -0.657 41.123 42.059 -0.465 0.000 1.121 233 L HN 0.186 nan 8.230 nan 0.000 0.501 234 F N 1.132 121.097 119.950 0.025 0.000 2.789 234 F HA 0.805 5.331 4.527 -0.001 0.000 0.319 234 F C -0.772 175.020 175.800 -0.013 0.000 1.168 234 F CA -0.979 57.033 58.000 0.021 0.000 0.934 234 F CB 1.062 40.129 39.000 0.112 0.000 1.375 234 F HN 0.284 nan 8.300 nan 0.000 0.480 235 S N 0.032 115.872 115.700 0.233 0.000 2.541 235 S HA 0.413 4.882 4.470 -0.001 0.000 0.280 235 S C -1.490 173.075 174.600 -0.058 0.000 1.112 235 S CA -1.181 57.021 58.200 0.002 0.000 0.925 235 S CB 1.817 65.013 63.200 -0.007 0.000 1.067 235 S HN 0.517 nan 8.310 nan 0.000 0.479 236 K N 2.444 122.600 120.400 -0.407 0.000 2.171 236 K HA 0.322 4.641 4.320 -0.001 0.000 0.274 236 K C -0.179 176.219 176.600 -0.337 0.000 1.110 236 K CA -0.187 55.462 56.287 -1.063 0.000 0.952 236 K CB -0.226 31.705 32.500 -0.949 0.000 1.309 236 K HN 0.589 nan 8.250 nan 0.000 0.414 237 S N 0.675 116.332 115.700 -0.070 0.000 2.579 237 S HA 0.198 4.668 4.470 -0.001 0.000 0.272 237 S C -0.665 173.946 174.600 0.018 0.000 1.141 237 S CA -1.112 57.092 58.200 0.007 0.000 0.843 237 S CB 1.876 65.090 63.200 0.023 0.000 1.122 237 S HN 0.571 nan 8.310 nan 0.000 0.468 238 E N 0.253 120.324 120.200 -0.216 0.000 2.413 238 E HA 0.293 4.642 4.350 -0.001 0.000 0.263 238 E C -0.393 175.783 176.600 -0.706 0.000 1.015 238 E CA 0.258 56.278 56.400 -0.634 0.000 0.916 238 E CB -0.038 28.980 29.700 -1.136 0.000 0.947 238 E HN 0.738 nan 8.360 nan 0.000 0.440 239 F N -0.395 119.613 119.950 0.097 0.000 2.504 239 F HA -0.327 4.200 4.527 -0.001 0.000 0.597 239 F C 0.887 176.739 175.800 0.086 0.000 0.505 239 F CA 0.646 58.690 58.000 0.072 0.000 1.106 239 F CB -1.307 37.724 39.000 0.051 0.000 1.874 239 F HN 0.484 nan 8.300 nan 0.000 0.260 240 D N 4.431 124.965 120.400 0.223 0.000 2.533 240 D HA 0.017 4.656 4.640 -0.001 0.000 0.236 240 D C -1.206 175.203 176.300 0.182 0.000 1.137 240 D CA -0.345 53.780 54.000 0.208 0.000 0.867 240 D CB 1.279 42.221 40.800 0.237 0.000 1.170 240 D HN 0.101 nan 8.370 nan 0.000 0.474 241 P HA 0.044 nan 4.420 nan 0.000 0.226 241 P C 1.822 179.158 177.300 0.059 0.000 1.161 241 P CA 0.315 63.467 63.100 0.087 0.000 0.804 241 P CB 0.459 32.191 31.700 0.053 0.000 0.829 242 I N -1.294 119.312 120.570 0.060 0.000 2.394 242 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 242 I C 2.604 178.694 176.117 -0.045 0.000 1.136 242 I CA 1.064 62.347 61.300 -0.028 0.000 1.425 242 I CB -0.802 37.169 38.000 -0.049 0.000 1.079 242 I HN -0.142 nan 8.210 nan 0.000 0.425 243 Y N 2.589 122.839 120.300 -0.083 0.000 2.256 243 Y HA -0.149 4.401 4.550 -0.001 0.000 0.288 243 Y C -0.722 175.193 175.900 0.024 0.000 1.155 243 Y CA 1.058 59.154 58.100 -0.007 0.000 1.203 243 Y CB -1.763 36.795 38.460 0.163 0.000 0.980 243 Y HN 0.140 nan 8.280 nan 0.000 0.530 244 P HA -0.186 nan 4.420 nan 0.000 0.205 244 P C 2.074 179.299 177.300 -0.125 0.000 1.203 244 P CA 2.891 65.860 63.100 -0.219 0.000 0.926 244 P CB -0.533 31.094 31.700 -0.122 0.000 0.767 245 S N -1.053 114.628 115.700 -0.031 0.000 2.422 245 S HA -0.332 4.138 4.470 -0.001 0.000 0.241 245 S C 2.082 176.750 174.600 0.113 0.000 1.076 245 S CA 2.025 60.251 58.200 0.043 0.000 1.066 245 S CB -2.042 61.212 63.200 0.090 0.000 0.890 245 S HN 0.106 nan 8.310 nan 0.000 0.465 246 Y N 2.960 123.254 120.300 -0.009 0.000 2.049 246 Y HA -0.114 4.436 4.550 -0.001 0.000 0.277 246 Y C 2.683 178.561 175.900 -0.037 0.000 1.143 246 Y CA 1.983 60.031 58.100 -0.087 0.000 1.115 246 Y CB -1.345 36.955 38.460 -0.266 0.000 0.975 246 Y HN 0.319 nan 8.280 nan 0.000 0.487 247 T N 1.351 115.612 114.554 -0.488 0.000 2.721 247 T HA -0.293 4.056 4.350 -0.001 0.000 0.268 247 T C 2.071 176.606 174.700 -0.276 0.000 1.038 247 T CA 1.873 63.670 62.100 -0.506 0.000 1.145 247 T CB -0.918 67.679 68.868 -0.452 0.000 0.858 247 T HN 0.542 nan 8.240 nan 0.000 0.459 248 A N 1.117 123.823 122.820 -0.190 0.000 1.858 248 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 248 A C 2.266 179.801 177.584 -0.081 0.000 1.190 248 A CA 1.629 53.601 52.037 -0.109 0.000 0.617 248 A CB -0.934 18.020 19.000 -0.076 0.000 0.827 248 A HN 0.450 nan 8.150 nan 0.000 0.443 249 L N -1.605 119.580 121.223 -0.063 0.000 2.013 249 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 249 L C 2.297 179.146 176.870 -0.034 0.000 1.073 249 L CA 2.577 57.403 54.840 -0.023 0.000 0.753 249 L CB -0.821 41.245 42.059 0.011 0.000 0.890 249 L HN 0.519 nan 8.230 nan 0.000 0.432 250 Y N 0.443 120.595 120.300 -0.247 0.000 2.014 250 Y HA -0.416 4.134 4.550 -0.001 0.000 0.270 250 Y C 2.620 178.436 175.900 -0.141 0.000 1.145 250 Y CA 2.500 60.473 58.100 -0.212 0.000 1.106 250 Y CB -0.196 38.046 38.460 -0.363 0.000 0.968 250 Y HN 0.170 nan 8.280 nan 0.000 0.484 251 K N -0.073 120.304 120.400 -0.039 0.000 2.032 251 K HA -0.225 4.094 4.320 -0.001 0.000 0.218 251 K C 0.215 176.748 176.600 -0.111 0.000 1.054 251 K CA 2.186 58.421 56.287 -0.087 0.000 0.941 251 K CB -0.277 32.190 32.500 -0.054 0.000 0.720 251 K HN 0.370 nan 8.250 nan 0.000 0.449 252 R N 0.711 121.158 120.500 -0.089 0.000 2.477 252 R HA 0.275 4.615 4.340 -0.001 0.000 0.285 252 R C -2.813 173.444 176.300 -0.072 0.000 1.415 252 R CA -1.782 54.270 56.100 -0.080 0.000 1.446 252 R CB 0.916 31.178 30.300 -0.063 0.000 1.110 252 R HN -0.115 nan 8.270 nan 0.000 0.590 253 P HA 0.053 nan 4.420 nan 0.000 0.268 253 P C -0.386 176.872 177.300 -0.070 0.000 1.485 253 P CA -0.334 62.717 63.100 -0.082 0.000 1.102 253 P CB 0.240 31.869 31.700 -0.117 0.000 1.501 254 C N 1.149 120.425 119.300 -0.040 0.000 3.272 254 C HA 0.472 4.931 4.460 -0.001 0.000 0.363 254 C C 1.779 176.771 174.990 0.003 0.000 1.514 254 C CA -0.860 58.135 59.018 -0.040 0.000 1.185 254 C CB 0.979 28.692 27.740 -0.045 0.000 1.716 254 C HN 0.296 nan 8.230 nan 0.000 0.440 255 K N 1.157 121.555 120.400 -0.003 0.000 1.990 255 K HA -0.170 4.150 4.320 -0.001 0.000 0.225 255 K C 2.182 178.756 176.600 -0.044 0.000 1.053 255 K CA 2.731 59.029 56.287 0.019 0.000 0.982 255 K CB -0.253 32.240 32.500 -0.013 0.000 0.734 255 K HN 0.682 nan 8.250 nan 0.000 0.448 256 R N 0.369 120.809 120.500 -0.100 0.000 2.159 256 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 256 R C 2.632 178.864 176.300 -0.112 0.000 1.131 256 R CA 1.360 57.365 56.100 -0.159 0.000 0.982 256 R CB -0.877 29.348 30.300 -0.125 0.000 0.868 256 R HN 0.359 nan 8.270 nan 0.000 0.453 257 S N 0.372 116.050 115.700 -0.036 0.000 2.371 257 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 257 S C 1.575 176.212 174.600 0.062 0.000 1.029 257 S CA 0.688 58.888 58.200 -0.000 0.000 0.978 257 S CB -0.168 63.036 63.200 0.007 0.000 0.833 257 S HN 0.337 nan 8.310 nan 0.000 0.466 258 F N 2.244 122.150 119.950 -0.073 0.000 2.187 258 F HA 0.161 4.688 4.527 -0.001 0.000 0.295 258 F C 1.779 177.588 175.800 0.014 0.000 1.091 258 F CA 0.806 58.809 58.000 0.005 0.000 1.308 258 F CB -0.443 38.577 39.000 0.033 0.000 1.030 258 F HN 0.168 nan 8.300 nan 0.000 0.487 259 I N 0.229 120.599 120.570 -0.333 0.000 2.113 259 I HA -0.410 3.759 4.170 -0.001 0.000 0.242 259 I C 2.664 178.631 176.117 -0.249 0.000 1.064 259 I CA 1.835 62.757 61.300 -0.629 0.000 1.320 259 I CB -0.704 36.791 38.000 -0.842 0.000 1.028 259 I HN 0.126 nan 8.210 nan 0.000 0.406 260 R N 0.008 120.416 120.500 -0.154 0.000 2.105 260 R HA -0.231 4.108 4.340 -0.001 0.000 0.239 260 R C 2.343 178.631 176.300 -0.021 0.000 1.135 260 R CA 1.951 58.008 56.100 -0.071 0.000 0.967 260 R CB -0.289 29.986 30.300 -0.041 0.000 0.861 260 R HN 0.329 nan 8.270 nan 0.000 0.442 261 F N 0.707 120.557 119.950 -0.166 0.000 2.094 261 F HA -0.136 4.391 4.527 -0.001 0.000 0.291 261 F C 1.892 177.618 175.800 -0.123 0.000 1.109 261 F CA 0.943 58.854 58.000 -0.148 0.000 1.221 261 F CB -0.266 38.631 39.000 -0.172 0.000 1.014 261 F HN -0.144 nan 8.300 nan 0.000 0.473 262 I N 1.489 121.883 120.570 -0.293 0.000 2.229 262 I HA -0.359 3.810 4.170 -0.001 0.000 0.250 262 I C 1.634 177.766 176.117 0.024 0.000 1.096 262 I CA 1.394 62.581 61.300 -0.188 0.000 1.358 262 I CB -1.552 36.406 38.000 -0.071 0.000 1.047 262 I HN 0.341 nan 8.210 nan 0.000 0.422 263 N N 0.130 118.818 118.700 -0.019 0.000 2.383 263 N HA -0.002 4.737 4.740 -0.001 0.000 0.192 263 N C 1.729 177.209 175.510 -0.050 0.000 1.141 263 N CA 0.707 53.755 53.050 -0.003 0.000 0.851 263 N CB 0.153 38.645 38.487 0.008 0.000 0.976 263 N HN 0.419 nan 8.380 nan 0.000 0.465 264 S N 0.044 115.683 115.700 -0.100 0.000 2.522 264 S HA 0.023 4.493 4.470 -0.001 0.000 0.227 264 S C 1.009 175.543 174.600 -0.110 0.000 0.986 264 S CA -0.164 57.977 58.200 -0.098 0.000 0.929 264 S CB -0.423 62.713 63.200 -0.108 0.000 0.769 264 S HN 0.334 nan 8.310 nan 0.000 0.529 265 I N -2.696 117.783 120.570 -0.151 0.000 2.793 265 I HA 0.825 4.995 4.170 -0.001 0.000 0.313 265 I C 1.571 177.609 176.117 -0.132 0.000 0.998 265 I CA -0.847 60.341 61.300 -0.188 0.000 1.140 265 I CB 0.906 38.679 38.000 -0.377 0.000 1.327 265 I HN -0.038 nan 8.210 nan 0.000 0.491 266 A N 2.990 125.741 122.820 -0.116 0.000 1.927 266 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 266 A C 1.347 178.891 177.584 -0.068 0.000 1.185 266 A CA 1.417 53.408 52.037 -0.076 0.000 0.639 266 A CB -0.520 18.440 19.000 -0.067 0.000 0.820 266 A HN 0.785 nan 8.150 nan 0.000 0.451 267 R N -0.405 120.038 120.500 -0.095 0.000 2.415 267 R HA 0.347 4.686 4.340 -0.001 0.000 0.292 267 R C -3.037 173.219 176.300 -0.074 0.000 1.295 267 R CA -1.828 54.232 56.100 -0.067 0.000 1.137 267 R CB 1.281 31.548 30.300 -0.054 0.000 1.135 267 R HN 0.172 nan 8.270 nan 0.000 0.560 268 P HA -0.020 nan 4.420 nan 0.000 0.271 268 P C 0.679 178.006 177.300 0.044 0.000 1.216 268 P CA 0.044 63.166 63.100 0.038 0.000 0.776 268 P CB 1.089 32.827 31.700 0.064 0.000 0.881 269 T N 1.181 115.820 114.554 0.141 0.000 3.085 269 T HA 0.070 4.420 4.350 -0.001 0.000 0.263 269 T C 0.381 175.002 174.700 -0.130 0.000 1.127 269 T CA 0.548 62.668 62.100 0.033 0.000 1.103 269 T CB -0.176 68.801 68.868 0.181 0.000 0.921 269 T HN 0.078 nan 8.240 nan 0.000 0.510 270 V N 2.521 122.373 119.914 -0.103 0.000 2.495 270 V HA 0.532 4.652 4.120 -0.001 0.000 0.298 270 V C -0.527 175.460 176.094 -0.180 0.000 1.031 270 V CA -1.090 61.059 62.300 -0.251 0.000 0.871 270 V CB 1.726 33.283 31.823 -0.444 0.000 0.988 270 V HN 0.547 nan 8.190 nan 0.000 0.432 271 E N 3.801 123.880 120.200 -0.201 0.000 2.238 271 E HA 0.527 4.876 4.350 -0.001 0.000 0.267 271 E C -1.338 175.229 176.600 -0.055 0.000 0.887 271 E CA -0.863 55.488 56.400 -0.082 0.000 0.769 271 E CB 1.933 31.593 29.700 -0.067 0.000 1.187 271 E HN 0.607 nan 8.360 nan 0.000 0.416 272 Y N 3.155 123.441 120.300 -0.023 0.000 2.377 272 Y HA 0.375 4.924 4.550 -0.001 0.000 0.330 272 Y C -0.802 175.104 175.900 0.009 0.000 1.108 272 Y CA -0.226 57.888 58.100 0.023 0.000 1.308 272 Y CB 1.188 39.712 38.460 0.107 0.000 1.216 272 Y HN 0.448 nan 8.280 nan 0.000 0.518 273 V N 9.451 128.926 119.914 -0.731 0.000 2.637 273 V HA 0.427 4.546 4.120 -0.001 0.000 0.274 273 V C -2.744 172.989 176.094 -0.601 0.000 1.004 273 V CA -2.036 59.959 62.300 -0.507 0.000 0.894 273 V CB 1.282 32.964 31.823 -0.235 0.000 1.046 273 V HN 0.741 nan 8.190 nan 0.000 0.467 274 P HA 0.069 nan 4.420 nan 0.000 0.267 274 P C 0.032 177.253 177.300 -0.132 0.000 1.200 274 P CA 0.248 63.170 63.100 -0.296 0.000 0.772 274 P CB 0.563 32.255 31.700 -0.013 0.000 0.855 275 D N 1.219 121.580 120.400 -0.066 0.000 2.515 275 D HA -0.102 4.537 4.640 -0.001 0.000 0.230 275 D C 1.619 177.904 176.300 -0.024 0.000 1.181 275 D CA 2.185 56.164 54.000 -0.034 0.000 0.875 275 D CB 0.109 40.902 40.800 -0.012 0.000 1.213 275 D HN 0.712 nan 8.370 nan 0.000 0.478 276 G N 3.001 111.788 108.800 -0.021 0.000 2.216 276 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.269 276 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.269 276 G C 0.551 175.441 174.900 -0.016 0.000 0.981 276 G CA 0.867 45.961 45.100 -0.011 0.000 0.658 276 G HN 0.584 nan 8.290 nan 0.000 0.539 277 R N -0.729 119.751 120.500 -0.034 0.000 2.596 277 R HA 0.654 4.993 4.340 -0.001 0.000 0.267 277 R C -0.272 175.982 176.300 -0.077 0.000 1.026 277 R CA -1.100 54.975 56.100 -0.042 0.000 1.087 277 R CB 1.195 31.471 30.300 -0.040 0.000 1.132 277 R HN 0.288 nan 8.270 nan 0.000 0.531 278 L N 4.028 125.197 121.223 -0.089 0.000 2.255 278 L HA 0.329 4.669 4.340 -0.001 0.000 0.289 278 L C -2.107 174.692 176.870 -0.118 0.000 1.046 278 L CA -1.676 53.074 54.840 -0.150 0.000 0.816 278 L CB 1.020 42.973 42.059 -0.177 0.000 1.197 278 L HN 0.398 nan 8.230 nan 0.000 0.427 279 P HA 0.080 nan 4.420 nan 0.000 0.270 279 P C -0.175 177.075 177.300 -0.084 0.000 1.223 279 P CA -0.208 62.824 63.100 -0.113 0.000 0.785 279 P CB 0.856 32.473 31.700 -0.138 0.000 0.923 280 S N 1.113 116.775 115.700 -0.064 0.000 2.329 280 S HA 0.041 4.510 4.470 -0.001 0.000 0.234 280 S C 0.826 175.411 174.600 -0.025 0.000 1.288 280 S CA 0.201 58.379 58.200 -0.036 0.000 0.988 280 S CB -0.216 62.970 63.200 -0.023 0.000 0.924 280 S HN 0.571 nan 8.310 nan 0.000 0.479 281 E N -0.862 119.336 120.200 -0.005 0.000 2.702 281 E HA 0.202 4.551 4.350 -0.001 0.000 0.225 281 E C 1.513 178.142 176.600 0.049 0.000 0.942 281 E CA 0.278 56.689 56.400 0.019 0.000 1.210 281 E CB 0.261 29.964 29.700 0.004 0.000 1.143 281 E HN 0.712 nan 8.360 nan 0.000 0.544 282 G N 2.717 111.531 108.800 0.025 0.000 2.806 282 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.214 282 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.214 282 G C 0.652 175.590 174.900 0.063 0.000 1.331 282 G CA 1.928 47.043 45.100 0.026 0.000 0.807 282 G HN 0.364 nan 8.290 nan 0.000 0.644 283 D N -2.630 117.765 120.400 -0.009 0.000 2.837 283 D HA 0.293 4.933 4.640 -0.001 0.000 0.294 283 D C 0.533 176.662 176.300 -0.285 0.000 1.158 283 D CA -0.605 53.349 54.000 -0.076 0.000 1.073 283 D CB -0.154 40.581 40.800 -0.107 0.000 1.419 283 D HN 0.401 nan 8.370 nan 0.000 0.584 284 Y N -0.956 119.009 120.300 -0.559 0.000 2.470 284 Y HA 0.498 5.048 4.550 -0.001 0.000 0.284 284 Y C -0.195 175.563 175.900 -0.238 0.000 1.188 284 Y CA -0.811 56.998 58.100 -0.485 0.000 1.269 284 Y CB -0.253 37.840 38.460 -0.611 0.000 1.094 284 Y HN -0.026 nan 8.280 nan 0.000 0.518 285 L N 2.273 123.162 121.223 -0.557 0.000 2.317 285 L HA 0.586 4.926 4.340 -0.001 0.000 0.281 285 L C -0.529 176.075 176.870 -0.445 0.000 1.024 285 L CA -0.770 53.827 54.840 -0.405 0.000 0.810 285 L CB 2.004 43.849 42.059 -0.357 0.000 1.240 285 L HN 0.123 nan 8.230 nan 0.000 0.427 286 L N 1.622 122.472 121.223 -0.622 0.000 2.354 286 L HA 0.749 5.088 4.340 -0.001 0.000 0.264 286 L C -0.364 176.123 176.870 -0.639 0.000 1.008 286 L CA -0.468 53.927 54.840 -0.743 0.000 0.819 286 L CB 2.486 43.870 42.059 -1.125 0.000 1.339 286 L HN 0.507 nan 8.230 nan 0.000 0.420 287 T N -0.599 113.761 114.554 -0.324 0.000 2.923 287 T HA 0.283 4.632 4.350 -0.001 0.000 0.311 287 T C -0.216 174.541 174.700 0.096 0.000 1.183 287 T CA -0.236 61.862 62.100 -0.004 0.000 1.020 287 T CB 2.044 70.764 68.868 -0.247 0.000 1.165 287 T HN 0.718 nan 8.240 nan 0.000 0.482 288 Q N 0.844 120.781 119.800 0.228 0.000 2.317 288 Q HA 0.145 4.485 4.340 -0.001 0.000 0.220 288 Q C -0.015 176.239 176.000 0.424 0.000 0.873 288 Q CA -0.248 55.636 55.803 0.135 0.000 0.936 288 Q CB 0.504 29.282 28.738 0.066 0.000 1.105 288 Q HN 0.613 nan 8.270 nan 0.000 0.520 289 D N 1.308 121.967 120.400 0.431 0.000 2.412 289 D HA -0.094 4.546 4.640 -0.001 0.000 0.257 289 D C 0.734 177.316 176.300 0.470 0.000 1.217 289 D CA 0.340 54.599 54.000 0.432 0.000 0.897 289 D CB 1.183 42.272 40.800 0.481 0.000 1.132 289 D HN 0.030 nan 8.370 nan 0.000 0.493 290 E N 3.633 123.996 120.200 0.272 0.000 2.164 290 E HA -0.280 4.069 4.350 -0.001 0.000 0.206 290 E C 1.803 178.367 176.600 -0.060 0.000 1.032 290 E CA 2.078 58.495 56.400 0.030 0.000 0.832 290 E CB -0.257 29.467 29.700 0.039 0.000 0.742 290 E HN 0.638 nan 8.360 nan 0.000 0.460 291 A N -0.535 122.297 122.820 0.019 0.000 1.917 291 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 291 A C 1.799 179.316 177.584 -0.112 0.000 1.182 291 A CA 1.594 53.579 52.037 -0.087 0.000 0.633 291 A CB -1.188 17.721 19.000 -0.152 0.000 0.819 291 A HN 0.512 nan 8.150 nan 0.000 0.448 292 W N 0.705 121.996 121.300 -0.015 0.000 3.216 292 W HA 0.110 4.770 4.660 -0.001 0.000 0.247 292 W C 0.769 177.238 176.519 -0.084 0.000 1.326 292 W CA 0.150 57.506 57.345 0.018 0.000 1.564 292 W CB -0.258 29.292 29.460 0.150 0.000 1.113 292 W HN 0.315 nan 8.180 nan 0.000 0.722 293 N N 1.576 120.214 118.700 -0.103 0.000 2.439 293 N HA 0.184 4.923 4.740 -0.001 0.000 0.249 293 N C 0.055 175.491 175.510 -0.123 0.000 1.003 293 N CA -0.147 52.737 53.050 -0.276 0.000 0.942 293 N CB 0.484 38.566 38.487 -0.677 0.000 1.115 293 N HN 0.038 nan 8.380 nan 0.000 0.505 294 L N 4.460 125.658 121.223 -0.041 0.000 3.168 294 L HA 0.303 4.642 4.340 -0.001 0.000 0.277 294 L C -0.545 176.321 176.870 -0.007 0.000 1.245 294 L CA -0.363 54.462 54.840 -0.025 0.000 1.035 294 L CB -0.324 41.732 42.059 -0.005 0.000 1.399 294 L HN 0.572 nan 8.230 nan 0.000 0.580 295 K N 0.788 121.186 120.400 -0.003 0.000 2.939 295 K HA 0.115 4.435 4.320 -0.001 0.000 0.388 295 K C -1.571 175.053 176.600 0.041 0.000 1.348 295 K CA -0.237 56.058 56.287 0.013 0.000 1.088 295 K CB -0.311 32.196 32.500 0.012 0.000 1.345 295 K HN 0.158 nan 8.250 nan 0.000 0.442 296 D N 0.019 120.445 120.400 0.043 0.000 4.741 296 D HA -0.099 4.540 4.640 -0.001 0.000 0.303 296 D C -1.839 174.502 176.300 0.070 0.000 1.577 296 D CA -0.258 53.773 54.000 0.052 0.000 1.142 296 D CB 0.203 41.033 40.800 0.051 0.000 1.270 296 D HN 0.375 nan 8.370 nan 0.000 0.658 297 V N 0.116 120.065 119.914 0.058 0.000 2.815 297 V HA 0.806 4.926 4.120 -0.001 0.000 0.314 297 V C -0.421 175.703 176.094 0.050 0.000 1.064 297 V CA -0.499 61.836 62.300 0.058 0.000 0.952 297 V CB 1.770 33.618 31.823 0.042 0.000 1.020 297 V HN 0.682 nan 8.190 nan 0.000 0.439 298 R N 3.048 123.574 120.500 0.043 0.000 2.476 298 R HA 0.431 4.770 4.340 -0.001 0.000 0.305 298 R C -0.585 175.724 176.300 0.014 0.000 0.965 298 R CA -0.556 55.558 56.100 0.024 0.000 0.867 298 R CB 1.262 31.570 30.300 0.013 0.000 1.176 298 R HN 0.641 nan 8.270 nan 0.000 0.447 299 K N 2.749 123.155 120.400 0.011 0.000 2.511 299 K HA -0.127 4.193 4.320 -0.001 0.000 0.277 299 K C 0.055 176.661 176.600 0.010 0.000 1.025 299 K CA 0.598 56.894 56.287 0.015 0.000 1.112 299 K CB 0.320 32.831 32.500 0.018 0.000 0.859 299 K HN 0.430 nan 8.250 nan 0.000 0.485 300 R N 3.328 123.841 120.500 0.022 0.000 2.446 300 R HA -0.085 4.254 4.340 -0.001 0.000 0.325 300 R C 0.970 177.289 176.300 0.032 0.000 0.997 300 R CA 0.258 56.372 56.100 0.024 0.000 1.010 300 R CB 0.480 30.799 30.300 0.032 0.000 0.946 300 R HN 0.452 nan 8.270 nan 0.000 0.422 301 K N 5.222 125.619 120.400 -0.004 0.000 2.487 301 K HA 0.006 4.325 4.320 -0.001 0.000 0.192 301 K C -0.221 176.416 176.600 0.062 0.000 1.027 301 K CA 0.040 56.304 56.287 -0.040 0.000 1.054 301 K CB -0.004 32.400 32.500 -0.160 0.000 0.824 301 K HN 0.535 nan 8.250 nan 0.000 0.510 302 L N 1.851 123.115 121.223 0.068 0.000 2.700 302 L HA -0.016 4.323 4.340 -0.001 0.000 0.272 302 L C 0.734 177.694 176.870 0.149 0.000 1.176 302 L CA 0.616 55.506 54.840 0.084 0.000 0.961 302 L CB 0.285 42.376 42.059 0.053 0.000 1.249 302 L HN 0.198 nan 8.230 nan 0.000 0.487 303 G N 6.019 114.927 108.800 0.180 0.000 2.865 303 G HA2 0.303 4.263 3.960 -0.001 0.000 0.292 303 G HA3 0.303 4.263 3.960 -0.001 0.000 0.292 303 G C -2.075 172.843 174.900 0.029 0.000 0.800 303 G CA -0.788 44.432 45.100 0.199 0.000 1.838 303 G HN 0.493 nan 8.290 nan 0.000 0.535 304 P HA 0.178 nan 4.420 nan 0.000 0.259 304 P C 0.968 178.176 177.300 -0.155 0.000 1.635 304 P CA 0.689 63.760 63.100 -0.049 0.000 1.199 304 P CB 0.234 31.918 31.700 -0.027 0.000 1.850 305 G N 1.674 110.375 108.800 -0.165 0.000 2.260 305 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.179 305 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.179 305 G C 0.489 175.226 174.900 -0.272 0.000 1.002 305 G CA -0.452 44.496 45.100 -0.254 0.000 0.677 305 G HN 0.551 nan 8.290 nan 0.000 0.486 306 H N -0.210 118.877 119.070 0.029 0.000 2.672 306 H HA 0.302 4.857 4.556 -0.001 0.000 0.277 306 H C 1.648 176.995 175.328 0.032 0.000 1.074 306 H CA 0.156 56.222 56.048 0.030 0.000 1.173 306 H CB 0.587 30.361 29.762 0.020 0.000 1.558 306 H HN 0.286 nan 8.280 nan 0.000 0.539 307 D N 0.760 121.230 120.400 0.117 0.000 2.254 307 D HA -0.200 4.439 4.640 -0.001 0.000 0.201 307 D C 1.849 178.204 176.300 0.092 0.000 0.998 307 D CA 0.931 54.984 54.000 0.088 0.000 0.885 307 D CB 0.209 41.046 40.800 0.062 0.000 0.915 307 D HN 0.380 nan 8.370 nan 0.000 0.460 308 L N -0.410 120.881 121.223 0.114 0.000 2.034 308 L HA -0.086 4.253 4.340 -0.001 0.000 0.203 308 L C 2.391 179.318 176.870 0.095 0.000 1.074 308 L CA 0.944 55.854 54.840 0.117 0.000 0.748 308 L CB -0.334 41.813 42.059 0.147 0.000 0.905 308 L HN 0.104 nan 8.230 nan 0.000 0.439 309 V N -1.609 118.361 119.914 0.093 0.000 2.515 309 V HA -0.146 3.974 4.120 -0.001 0.000 0.250 309 V C 2.369 178.448 176.094 -0.025 0.000 1.058 309 V CA 1.602 63.901 62.300 -0.002 0.000 1.064 309 V CB -1.089 30.715 31.823 -0.032 0.000 0.675 309 V HN 0.412 nan 8.190 nan 0.000 0.461 310 A N 0.272 123.104 122.820 0.020 0.000 1.972 310 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 310 A C 1.836 179.423 177.584 0.006 0.000 1.169 310 A CA 1.930 53.972 52.037 0.008 0.000 0.635 310 A CB -0.869 18.153 19.000 0.038 0.000 0.810 310 A HN 0.592 nan 8.150 nan 0.000 0.446 311 D N -0.167 120.246 120.400 0.022 0.000 2.178 311 D HA -0.068 4.571 4.640 -0.001 0.000 0.201 311 D C 2.224 178.529 176.300 0.008 0.000 0.980 311 D CA 1.586 55.598 54.000 0.021 0.000 0.842 311 D CB -0.107 40.717 40.800 0.039 0.000 0.948 311 D HN 0.426 nan 8.370 nan 0.000 0.472 312 S N -0.215 115.483 115.700 -0.003 0.000 2.388 312 S HA 0.037 4.507 4.470 -0.001 0.000 0.223 312 S C 2.166 176.753 174.600 -0.021 0.000 1.034 312 S CA 0.186 58.380 58.200 -0.010 0.000 0.963 312 S CB -0.067 63.068 63.200 -0.108 0.000 0.827 312 S HN 0.202 nan 8.310 nan 0.000 0.481 313 L N 1.705 122.913 121.223 -0.025 0.000 2.012 313 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 313 L C 2.876 179.702 176.870 -0.073 0.000 1.073 313 L CA 1.292 56.140 54.840 0.013 0.000 0.748 313 L CB -0.885 41.188 42.059 0.022 0.000 0.891 313 L HN 0.322 nan 8.230 nan 0.000 0.431 314 A N 0.301 123.088 122.820 -0.054 0.000 1.859 314 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 314 A C 2.550 180.084 177.584 -0.082 0.000 1.198 314 A CA 2.263 54.261 52.037 -0.065 0.000 0.629 314 A CB -1.014 17.967 19.000 -0.033 0.000 0.830 314 A HN 0.421 nan 8.150 nan 0.000 0.446 315 A N -0.829 121.960 122.820 -0.052 0.000 1.978 315 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 315 A C 1.967 179.505 177.584 -0.077 0.000 1.170 315 A CA 1.788 53.797 52.037 -0.046 0.000 0.636 315 A CB -0.482 18.511 19.000 -0.011 0.000 0.810 315 A HN 0.654 nan 8.150 nan 0.000 0.448 316 N N -0.969 117.665 118.700 -0.111 0.000 2.348 316 N HA 0.016 4.755 4.740 -0.001 0.000 0.183 316 N C 0.402 175.602 175.510 -0.517 0.000 1.094 316 N CA 0.005 52.972 53.050 -0.138 0.000 0.885 316 N CB 0.284 38.844 38.487 0.122 0.000 1.065 316 N HN 0.663 nan 8.380 nan 0.000 0.472 317 R N 0.272 120.249 120.500 -0.872 0.000 2.641 317 R HA 0.315 4.654 4.340 -0.001 0.000 0.269 317 R C 0.882 176.858 176.300 -0.541 0.000 1.074 317 R CA 0.648 55.978 56.100 -1.283 0.000 1.133 317 R CB 0.157 29.910 30.300 -0.911 0.000 1.029 317 R HN -0.002 nan 8.270 nan 0.000 0.488 318 G N 0.528 109.107 108.800 -0.369 0.000 2.189 318 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.267 318 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.267 318 G C 0.202 175.038 174.900 -0.107 0.000 0.975 318 G CA 0.213 45.217 45.100 -0.159 0.000 0.644 318 G HN 0.506 nan 8.290 nan 0.000 0.537 319 V N 1.456 121.295 119.914 -0.126 0.000 2.694 319 V HA 0.339 4.458 4.120 -0.001 0.000 0.306 319 V C 0.781 176.898 176.094 0.037 0.000 1.054 319 V CA 0.902 63.193 62.300 -0.015 0.000 1.161 319 V CB 1.593 33.442 31.823 0.043 0.000 0.916 319 V HN 0.528 nan 8.190 nan 0.000 0.490 320 E N 4.442 124.671 120.200 0.047 0.000 2.171 320 E HA 0.560 4.909 4.350 -0.001 0.000 0.271 320 E C -0.709 175.938 176.600 0.079 0.000 0.916 320 E CA -0.601 55.838 56.400 0.065 0.000 0.774 320 E CB 1.801 31.527 29.700 0.043 0.000 1.128 320 E HN 0.715 nan 8.360 nan 0.000 0.403 321 S N 3.453 119.211 115.700 0.096 0.000 2.621 321 S HA 0.615 5.085 4.470 -0.001 0.000 0.302 321 S C -0.327 174.314 174.600 0.069 0.000 1.093 321 S CA -1.037 57.228 58.200 0.107 0.000 1.017 321 S CB 1.446 64.732 63.200 0.143 0.000 1.077 321 S HN 0.580 nan 8.310 nan 0.000 0.517 322 M N 2.359 122.012 119.600 0.088 0.000 2.129 322 M HA 0.517 4.996 4.480 -0.001 0.000 0.348 322 M C -1.307 174.991 176.300 -0.003 0.000 1.116 322 M CA -1.374 53.915 55.300 -0.018 0.000 1.022 322 M CB 0.891 33.503 32.600 0.020 0.000 1.599 322 M HN 0.777 nan 8.290 nan 0.000 0.449 323 L N 6.757 127.870 121.223 -0.183 0.000 2.275 323 L HA 0.527 4.867 4.340 -0.001 0.000 0.288 323 L C -1.898 174.836 176.870 -0.226 0.000 1.046 323 L CA 0.047 54.785 54.840 -0.170 0.000 0.805 323 L CB 0.320 42.106 42.059 -0.454 0.000 1.193 323 L HN 0.576 nan 8.230 nan 0.000 0.426 324 Y N 4.352 124.622 120.300 -0.050 0.000 2.335 324 Y HA 0.575 5.124 4.550 -0.001 0.000 0.338 324 Y C -0.005 175.879 175.900 -0.026 0.000 0.977 324 Y CA -0.917 57.163 58.100 -0.033 0.000 1.114 324 Y CB 1.678 40.133 38.460 -0.009 0.000 1.182 324 Y HN 0.307 nan 8.280 nan 0.000 0.463 325 V N 5.378 125.342 119.914 0.082 0.000 2.472 325 V HA 0.375 4.494 4.120 -0.001 0.000 0.290 325 V C 0.127 176.290 176.094 0.116 0.000 1.037 325 V CA -0.858 61.493 62.300 0.085 0.000 0.908 325 V CB 1.183 33.024 31.823 0.030 0.000 0.985 325 V HN 0.699 nan 8.190 nan 0.000 0.454 326 M N 3.018 122.713 119.600 0.157 0.000 2.368 326 M HA 0.388 4.867 4.480 -0.001 0.000 0.311 326 M C 0.387 176.855 176.300 0.280 0.000 1.168 326 M CA -0.378 55.014 55.300 0.154 0.000 1.044 326 M CB 1.276 33.930 32.600 0.090 0.000 1.506 326 M HN 0.753 nan 8.290 nan 0.000 0.475 327 T N -1.535 113.149 114.554 0.217 0.000 2.832 327 T HA 0.197 4.546 4.350 -0.001 0.000 0.296 327 T C -0.144 174.708 174.700 0.253 0.000 0.968 327 T CA -0.859 61.421 62.100 0.299 0.000 1.107 327 T CB 0.700 69.664 68.868 0.159 0.000 0.916 327 T HN 0.514 nan 8.240 nan 0.000 0.517 328 D N 4.481 125.039 120.400 0.264 0.000 2.382 328 D HA 0.114 4.754 4.640 -0.001 0.000 0.259 328 D C -1.123 175.213 176.300 0.059 0.000 1.224 328 D CA -2.204 51.816 54.000 0.033 0.000 0.894 328 D CB 1.188 41.888 40.800 -0.167 0.000 1.127 328 D HN 0.309 nan 8.370 nan 0.000 0.487 329 P HA -0.058 nan 4.420 nan 0.000 0.250 329 P C 0.644 177.961 177.300 0.027 0.000 1.239 329 P CA 0.357 63.478 63.100 0.034 0.000 0.756 329 P CB 0.382 32.095 31.700 0.021 0.000 1.013 330 S N -0.621 115.094 115.700 0.025 0.000 2.539 330 S HA 0.122 4.592 4.470 -0.001 0.000 0.221 330 S C 1.008 175.628 174.600 0.033 0.000 0.987 330 S CA -0.077 58.135 58.200 0.020 0.000 0.929 330 S CB 0.018 63.222 63.200 0.007 0.000 0.832 330 S HN 0.159 nan 8.310 nan 0.000 0.492 331 E N 0.512 120.743 120.200 0.052 0.000 2.794 331 E HA 0.227 4.576 4.350 -0.001 0.000 0.203 331 E C -0.755 175.888 176.600 0.072 0.000 0.953 331 E CA -0.077 56.363 56.400 0.066 0.000 1.284 331 E CB 0.473 30.230 29.700 0.096 0.000 1.077 331 E HN 0.256 nan 8.360 nan 0.000 0.508 332 N N 1.066 119.803 118.700 0.062 0.000 2.547 332 N HA 0.157 4.896 4.740 -0.001 0.000 0.285 332 N C -0.197 175.336 175.510 0.038 0.000 1.600 332 N CA 0.210 53.292 53.050 0.053 0.000 0.872 332 N CB 1.701 40.227 38.487 0.066 0.000 1.412 332 N HN 0.082 nan 8.380 nan 0.000 0.489 333 A N 0.707 123.546 122.820 0.032 0.000 2.311 333 A HA -0.111 4.208 4.320 -0.001 0.000 0.284 333 A C 1.537 179.134 177.584 0.022 0.000 1.409 333 A CA 1.564 53.615 52.037 0.024 0.000 0.764 333 A CB -1.804 17.208 19.000 0.020 0.000 1.095 333 A HN 0.919 nan 8.150 nan 0.000 0.369 334 G N -1.377 107.437 108.800 0.023 0.000 2.213 334 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.236 334 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.236 334 G C 0.222 175.135 174.900 0.021 0.000 0.991 334 G CA 0.319 45.430 45.100 0.019 0.000 0.629 334 G HN 1.050 nan 8.290 nan 0.000 0.517 335 R N 0.419 120.936 120.500 0.027 0.000 2.265 335 R HA 0.581 4.920 4.340 -0.001 0.000 0.314 335 R C -0.028 176.293 176.300 0.036 0.000 1.053 335 R CA -0.346 55.770 56.100 0.028 0.000 0.931 335 R CB 0.580 30.897 30.300 0.028 0.000 1.024 335 R HN 0.383 nan 8.270 nan 0.000 0.457 336 I N 2.234 122.819 120.570 0.027 0.000 2.390 336 I HA 0.380 4.550 4.170 -0.001 0.000 0.283 336 I C 0.677 176.808 176.117 0.024 0.000 1.016 336 I CA -0.335 60.983 61.300 0.030 0.000 1.151 336 I CB 1.845 39.851 38.000 0.011 0.000 1.293 336 I HN 0.581 nan 8.210 nan 0.000 0.458 337 G N 5.719 114.542 108.800 0.038 0.000 2.949 337 G HA2 0.733 4.692 3.960 -0.001 0.000 0.285 337 G HA3 0.733 4.692 3.960 -0.001 0.000 0.285 337 G C -0.910 174.018 174.900 0.047 0.000 1.395 337 G CA -0.779 44.339 45.100 0.030 0.000 0.901 337 G HN 0.346 nan 8.290 nan 0.000 0.519 338 I N 0.850 121.450 120.570 0.050 0.000 2.396 338 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 338 I C 1.400 177.547 176.117 0.050 0.000 1.056 338 I CA -0.139 61.209 61.300 0.081 0.000 1.365 338 I CB 1.836 39.921 38.000 0.141 0.000 1.407 338 I HN 0.731 nan 8.210 nan 0.000 0.509 339 K N 4.582 125.002 120.400 0.033 0.000 2.276 339 K HA 0.163 4.482 4.320 -0.001 0.000 0.198 339 K C -0.116 176.451 176.600 -0.055 0.000 1.052 339 K CA 0.559 56.831 56.287 -0.025 0.000 0.984 339 K CB 0.638 33.097 32.500 -0.067 0.000 0.836 339 K HN 0.555 nan 8.250 nan 0.000 0.490 340 D N -0.041 120.330 120.400 -0.048 0.000 2.661 340 D HA 0.182 4.821 4.640 -0.001 0.000 0.228 340 D C -1.382 174.838 176.300 -0.133 0.000 1.183 340 D CA -0.532 53.413 54.000 -0.092 0.000 0.844 340 D CB 2.097 42.825 40.800 -0.119 0.000 1.555 340 D HN 0.016 nan 8.370 nan 0.000 0.453 341 R N 1.752 122.128 120.500 -0.207 0.000 2.443 341 R HA 0.376 4.715 4.340 -0.001 0.000 0.287 341 R C -1.371 174.747 176.300 -0.303 0.000 1.425 341 R CA -0.435 55.427 56.100 -0.398 0.000 1.300 341 R CB 0.676 30.746 30.300 -0.383 0.000 1.129 341 R HN 0.127 nan 8.270 nan 0.000 0.577 342 V N 5.659 125.404 119.914 -0.281 0.000 2.408 342 V HA 0.282 4.401 4.120 -0.001 0.000 0.267 342 V C -1.996 173.981 176.094 -0.195 0.000 1.047 342 V CA -1.867 60.307 62.300 -0.208 0.000 0.937 342 V CB 1.129 32.834 31.823 -0.196 0.000 0.999 342 V HN 0.612 nan 8.190 nan 0.000 0.472 343 P HA 0.315 nan 4.420 nan 0.000 0.276 343 P C -0.685 176.605 177.300 -0.017 0.000 1.235 343 P CA 0.053 63.112 63.100 -0.069 0.000 0.772 343 P CB 1.033 32.709 31.700 -0.041 0.000 0.871 344 V N 0.334 120.264 119.914 0.027 0.000 3.078 344 V HA 0.524 4.643 4.120 -0.001 0.000 0.311 344 V C -0.412 175.775 176.094 0.156 0.000 1.138 344 V CA -1.016 61.359 62.300 0.125 0.000 1.007 344 V CB 2.398 34.339 31.823 0.197 0.000 1.045 344 V HN 0.301 nan 8.190 nan 0.000 0.432 345 N N 2.763 121.592 118.700 0.214 0.000 2.469 345 N HA 0.606 5.346 4.740 -0.001 0.000 0.239 345 N C -1.156 174.477 175.510 0.205 0.000 1.053 345 N CA 0.008 53.174 53.050 0.194 0.000 0.937 345 N CB 0.856 39.444 38.487 0.168 0.000 1.163 345 N HN 0.630 nan 8.380 nan 0.000 0.509 346 I N 2.755 123.448 120.570 0.205 0.000 2.680 346 I HA 0.396 4.566 4.170 -0.001 0.000 0.291 346 I C -1.096 175.181 176.117 0.268 0.000 1.244 346 I CA -0.918 60.471 61.300 0.148 0.000 1.042 346 I CB 1.606 39.633 38.000 0.045 0.000 1.277 346 I HN 0.266 nan 8.210 nan 0.000 0.423 347 F N 4.659 124.587 119.950 -0.038 0.000 2.685 347 F HA 0.713 5.239 4.527 -0.001 0.000 0.315 347 F C -0.959 174.846 175.800 0.009 0.000 1.126 347 F CA -1.313 56.687 58.000 -0.000 0.000 0.950 347 F CB 0.528 39.519 39.000 -0.014 0.000 1.360 347 F HN 0.214 nan 8.300 nan 0.000 0.469 348 I N 2.403 123.033 120.570 0.099 0.000 2.892 348 I HA 0.165 4.334 4.170 -0.001 0.000 0.287 348 I C -0.174 175.845 176.117 -0.162 0.000 1.205 348 I CA 0.233 61.567 61.300 0.056 0.000 1.409 348 I CB 0.173 38.320 38.000 0.245 0.000 1.367 348 I HN 0.721 nan 8.210 nan 0.000 0.597 349 N N 7.434 126.064 118.700 -0.115 0.000 2.501 349 N HA 0.418 5.157 4.740 -0.001 0.000 0.245 349 N C -2.297 173.099 175.510 -0.190 0.000 0.974 349 N CA -2.306 50.632 53.050 -0.187 0.000 0.941 349 N CB 1.253 39.653 38.487 -0.145 0.000 1.122 349 N HN 0.220 nan 8.380 nan 0.000 0.507 350 P HA 0.039 nan 4.420 nan 0.000 0.239 350 P C 0.486 177.624 177.300 -0.271 0.000 1.184 350 P CA 0.691 63.188 63.100 -1.006 0.000 0.760 350 P CB 0.247 31.303 31.700 -1.074 0.000 0.884 351 R N -2.167 118.299 120.500 -0.057 0.000 2.265 351 R HA 0.065 4.405 4.340 -0.001 0.000 0.194 351 R C 1.142 177.554 176.300 0.186 0.000 0.931 351 R CA -0.050 56.105 56.100 0.092 0.000 1.032 351 R CB -0.220 30.091 30.300 0.019 0.000 0.980 351 R HN 0.367 nan 8.270 nan 0.000 0.497 352 H N 0.818 119.950 119.070 0.103 0.000 2.629 352 H HA 0.006 4.561 4.556 -0.001 0.000 0.357 352 H C 0.628 176.110 175.328 0.257 0.000 1.121 352 H CA 0.176 56.288 56.048 0.106 0.000 1.406 352 H CB 1.210 31.002 29.762 0.050 0.000 1.456 352 H HN -0.075 nan 8.280 nan 0.000 0.579 353 N N 2.865 121.456 118.700 -0.182 0.000 2.096 353 N HA -0.239 4.501 4.740 -0.001 0.000 0.195 353 N C 1.538 177.341 175.510 0.488 0.000 1.017 353 N CA 1.743 54.855 53.050 0.104 0.000 0.870 353 N CB -0.266 38.128 38.487 -0.156 0.000 1.024 353 N HN 0.605 nan 8.380 nan 0.000 0.434 354 Y N -1.657 118.975 120.300 0.552 0.000 2.352 354 Y HA -0.189 4.360 4.550 -0.001 0.000 0.292 354 Y C 1.943 177.969 175.900 0.210 0.000 1.136 354 Y CA 0.214 58.482 58.100 0.280 0.000 1.227 354 Y CB -0.204 38.281 38.460 0.041 0.000 0.991 354 Y HN 0.119 nan 8.280 nan 0.000 0.545 355 F N 0.060 120.170 119.950 0.266 0.000 2.134 355 F HA -0.272 4.254 4.527 -0.001 0.000 0.299 355 F C 1.685 177.415 175.800 -0.117 0.000 1.097 355 F CA 1.316 59.319 58.000 0.004 0.000 1.264 355 F CB -0.780 38.149 39.000 -0.119 0.000 1.001 355 F HN -0.018 nan 8.300 nan 0.000 0.479 356 Y N 0.900 121.299 120.300 0.164 0.000 2.242 356 Y HA -0.224 4.325 4.550 -0.001 0.000 0.291 356 Y C 2.676 178.561 175.900 -0.025 0.000 1.137 356 Y CA 1.700 59.813 58.100 0.021 0.000 1.181 356 Y CB -0.789 37.748 38.460 0.129 0.000 0.989 356 Y HN 0.305 nan 8.280 nan 0.000 0.527 357 Q N -1.127 118.767 119.800 0.157 0.000 2.187 357 Q HA -0.080 4.259 4.340 -0.001 0.000 0.199 357 Q C 2.110 178.099 176.000 -0.018 0.000 0.957 357 Q CA 1.475 57.328 55.803 0.083 0.000 0.857 357 Q CB -0.818 27.979 28.738 0.098 0.000 0.929 357 Q HN 0.307 nan 8.270 nan 0.000 0.453 358 V N 1.505 121.379 119.914 -0.066 0.000 2.427 358 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 358 V C 2.253 178.238 176.094 -0.180 0.000 1.051 358 V CA 1.382 63.608 62.300 -0.123 0.000 1.048 358 V CB -0.359 31.390 31.823 -0.123 0.000 0.666 358 V HN 0.437 nan 8.190 nan 0.000 0.456 359 L N -0.742 120.282 121.223 -0.332 0.000 2.013 359 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 359 L C 2.254 179.048 176.870 -0.127 0.000 1.073 359 L CA 2.285 56.913 54.840 -0.353 0.000 0.753 359 L CB -0.171 41.547 42.059 -0.568 0.000 0.890 359 L HN 0.376 nan 8.230 nan 0.000 0.432 360 L N -0.966 120.188 121.223 -0.114 0.000 2.162 360 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 360 L C 2.435 179.249 176.870 -0.094 0.000 1.086 360 L CA 1.331 56.103 54.840 -0.112 0.000 0.778 360 L CB -0.399 41.610 42.059 -0.084 0.000 0.928 360 L HN 0.291 nan 8.230 nan 0.000 0.446 361 Q N -1.217 118.542 119.800 -0.069 0.000 2.047 361 Q HA -0.344 3.995 4.340 -0.001 0.000 0.211 361 Q C 2.124 178.058 176.000 -0.111 0.000 1.005 361 Q CA 2.769 58.517 55.803 -0.091 0.000 0.866 361 Q CB -0.635 28.053 28.738 -0.082 0.000 0.938 361 Q HN 0.625 nan 8.270 nan 0.000 0.414 362 Y N 1.412 121.599 120.300 -0.187 0.000 2.040 362 Y HA -0.357 4.193 4.550 -0.001 0.000 0.275 362 Y C 2.361 178.151 175.900 -0.183 0.000 1.171 362 Y CA 2.198 60.187 58.100 -0.184 0.000 1.123 362 Y CB -0.267 38.079 38.460 -0.191 0.000 0.963 362 Y HN -0.051 nan 8.280 nan 0.000 0.493 363 K N 0.758 121.048 120.400 -0.183 0.000 1.987 363 K HA -0.225 4.094 4.320 -0.001 0.000 0.216 363 K C 2.076 178.486 176.600 -0.317 0.000 1.051 363 K CA 2.431 58.547 56.287 -0.284 0.000 0.942 363 K CB -0.833 31.547 32.500 -0.199 0.000 0.722 363 K HN 0.534 nan 8.250 nan 0.000 0.444 364 I N 1.113 121.533 120.570 -0.250 0.000 2.052 364 I HA -0.334 3.836 4.170 -0.001 0.000 0.235 364 I C 2.548 178.515 176.117 -0.251 0.000 1.046 364 I CA 1.525 62.679 61.300 -0.243 0.000 1.308 364 I CB -0.806 37.104 38.000 -0.150 0.000 1.031 364 I HN -0.021 nan 8.210 nan 0.000 0.395 365 V N 1.613 121.402 119.914 -0.209 0.000 2.277 365 V HA -0.333 3.786 4.120 -0.001 0.000 0.253 365 V C 2.688 178.611 176.094 -0.284 0.000 1.067 365 V CA 2.404 64.526 62.300 -0.297 0.000 1.047 365 V CB -1.781 29.719 31.823 -0.539 0.000 0.649 365 V HN 0.689 nan 8.190 nan 0.000 0.447 366 G N -0.148 108.424 108.800 -0.380 0.000 2.574 366 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.220 366 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.220 366 G C 1.212 175.931 174.900 -0.302 0.000 1.173 366 G CA 1.419 46.286 45.100 -0.388 0.000 0.772 366 G HN 0.534 nan 8.290 nan 0.000 0.585 367 D N -0.408 119.804 120.400 -0.312 0.000 2.149 367 D HA -0.090 4.549 4.640 -0.001 0.000 0.198 367 D C 2.123 178.259 176.300 -0.274 0.000 0.990 367 D CA 0.819 54.643 54.000 -0.294 0.000 0.839 367 D CB -0.324 40.301 40.800 -0.291 0.000 0.948 367 D HN 0.543 nan 8.370 nan 0.000 0.460 368 Y N 0.523 120.711 120.300 -0.187 0.000 2.163 368 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 368 Y C 2.548 178.394 175.900 -0.089 0.000 1.136 368 Y CA 0.509 58.536 58.100 -0.121 0.000 1.147 368 Y CB -0.316 38.029 38.460 -0.191 0.000 0.987 368 Y HN -0.174 nan 8.280 nan 0.000 0.509 369 V N 0.063 120.003 119.914 0.043 0.000 2.233 369 V HA -0.362 3.757 4.120 -0.001 0.000 0.247 369 V C 2.240 178.270 176.094 -0.107 0.000 1.050 369 V CA 2.092 64.393 62.300 0.002 0.000 1.010 369 V CB -0.789 31.015 31.823 -0.031 0.000 0.637 369 V HN 0.292 nan 8.190 nan 0.000 0.444 370 R N -0.427 119.916 120.500 -0.262 0.000 2.162 370 R HA -0.192 4.147 4.340 -0.001 0.000 0.245 370 R C 1.669 177.680 176.300 -0.482 0.000 1.129 370 R CA 1.965 57.776 56.100 -0.482 0.000 0.940 370 R CB -0.399 29.412 30.300 -0.814 0.000 0.875 370 R HN 0.634 nan 8.270 nan 0.000 0.437 371 H N -1.166 117.875 119.070 -0.049 0.000 2.655 371 H HA 0.217 4.772 4.556 -0.001 0.000 0.309 371 H C 0.008 175.334 175.328 -0.004 0.000 1.180 371 H CA 0.311 56.335 56.048 -0.040 0.000 1.087 371 H CB 0.248 29.963 29.762 -0.079 0.000 1.494 371 H HN 0.204 nan 8.280 nan 0.000 0.515 372 S N -2.016 113.722 115.700 0.062 0.000 3.022 372 S HA 0.299 4.768 4.470 -0.001 0.000 0.247 372 S C 1.244 175.870 174.600 0.042 0.000 0.845 372 S CA -0.177 58.064 58.200 0.069 0.000 1.104 372 S CB 0.106 63.362 63.200 0.093 0.000 1.228 372 S HN 0.446 nan 8.310 nan 0.000 0.532 373 G N 0.719 109.533 108.800 0.024 0.000 2.168 373 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 373 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 373 G C 0.946 175.848 174.900 0.005 0.000 0.997 373 G CA 0.195 45.302 45.100 0.013 0.000 0.708 373 G HN 1.267 nan 8.290 nan 0.000 0.520 374 G N -0.315 108.484 108.800 -0.002 0.000 2.650 374 G HA2 0.455 4.414 3.960 -0.001 0.000 0.214 374 G HA3 0.455 4.414 3.960 -0.001 0.000 0.214 374 G C 0.804 175.697 174.900 -0.012 0.000 1.136 374 G CA 0.964 46.066 45.100 0.002 0.000 0.789 374 G HN 1.427 nan 8.290 nan 0.000 0.536 375 G N 0.346 109.129 108.800 -0.028 0.000 2.574 375 G HA2 0.515 4.474 3.960 -0.001 0.000 0.306 375 G HA3 0.515 4.474 3.960 -0.001 0.000 0.306 375 G C -0.702 174.184 174.900 -0.024 0.000 1.334 375 G CA -0.741 44.340 45.100 -0.033 0.000 0.954 375 G HN 0.088 nan 8.290 nan 0.000 0.500 376 K N 3.359 123.749 120.400 -0.015 0.000 2.448 376 K HA 0.243 4.562 4.320 -0.001 0.000 0.278 376 K C -1.972 174.620 176.600 -0.014 0.000 1.009 376 K CA -0.790 55.491 56.287 -0.011 0.000 0.995 376 K CB 0.455 32.951 32.500 -0.006 0.000 0.917 376 K HN 0.286 nan 8.250 nan 0.000 0.481 377 P HA -0.052 nan 4.420 nan 0.000 0.265 377 P C 0.683 177.977 177.300 -0.010 0.000 1.187 377 P CA 0.641 63.734 63.100 -0.012 0.000 0.766 377 P CB 0.577 32.272 31.700 -0.008 0.000 0.820 378 G N 1.614 110.407 108.800 -0.011 0.000 2.184 378 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.264 378 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.264 378 G C 0.259 175.154 174.900 -0.008 0.000 0.975 378 G CA -0.088 45.007 45.100 -0.008 0.000 0.642 378 G HN 0.643 nan 8.290 nan 0.000 0.536 379 R N 0.099 120.592 120.500 -0.011 0.000 2.750 379 R HA 0.504 4.844 4.340 -0.001 0.000 0.281 379 R C -1.407 174.883 176.300 -0.016 0.000 0.972 379 R CA -0.764 55.330 56.100 -0.010 0.000 0.912 379 R CB 1.513 31.809 30.300 -0.007 0.000 1.187 379 R HN 0.215 nan 8.270 nan 0.000 0.464 380 D N 0.289 120.681 120.400 -0.012 0.000 2.210 380 D HA 0.187 4.826 4.640 -0.001 0.000 0.249 380 D C 0.471 176.760 176.300 -0.020 0.000 1.062 380 D CA -0.552 53.437 54.000 -0.017 0.000 0.891 380 D CB 1.015 41.813 40.800 -0.003 0.000 1.186 380 D HN 0.638 nan 8.370 nan 0.000 0.432 381 C N 0.570 119.846 119.300 -0.041 0.000 3.785 381 C HA 0.432 4.892 4.460 -0.001 0.000 0.312 381 C C 0.548 175.495 174.990 -0.073 0.000 1.566 381 C CA -0.646 58.346 59.018 -0.043 0.000 1.837 381 C CB -1.322 26.388 27.740 -0.050 0.000 2.826 381 C HN 0.462 nan 8.230 nan 0.000 0.667 382 S N 4.483 120.120 115.700 -0.105 0.000 2.953 382 S HA 0.105 4.575 4.470 -0.001 0.000 0.348 382 S C -1.381 173.187 174.600 -0.053 0.000 1.215 382 S CA 0.534 58.626 58.200 -0.181 0.000 1.019 382 S CB 0.219 63.395 63.200 -0.039 0.000 0.726 382 S HN 0.632 nan 8.310 nan 0.000 0.503 383 P HA 0.244 nan 4.420 nan 0.000 0.293 383 P C -0.464 176.902 177.300 0.110 0.000 1.298 383 P CA -0.429 62.674 63.100 0.005 0.000 0.757 383 P CB 0.623 32.302 31.700 -0.035 0.000 1.262 384 R N -1.248 119.281 120.500 0.047 0.000 2.668 384 R HA 0.670 5.010 4.340 -0.001 0.000 0.279 384 R C -0.900 175.373 176.300 -0.044 0.000 0.976 384 R CA -0.997 55.112 56.100 0.015 0.000 0.978 384 R CB 1.368 31.650 30.300 -0.031 0.000 1.133 384 R HN 0.145 nan 8.270 nan 0.000 0.484 385 V N 2.629 122.496 119.914 -0.078 0.000 2.525 385 V HA 0.354 4.473 4.120 -0.001 0.000 0.299 385 V C -1.097 174.903 176.094 -0.156 0.000 1.034 385 V CA -0.838 61.391 62.300 -0.119 0.000 0.863 385 V CB 1.703 33.482 31.823 -0.074 0.000 0.999 385 V HN 0.797 nan 8.190 nan 0.000 0.423 386 N N 3.894 122.452 118.700 -0.237 0.000 2.292 386 N HA 0.737 5.476 4.740 -0.001 0.000 0.303 386 N C -1.103 174.387 175.510 -0.032 0.000 1.140 386 N CA -0.631 52.337 53.050 -0.136 0.000 0.788 386 N CB 2.155 40.533 38.487 -0.182 0.000 1.361 386 N HN 0.459 nan 8.380 nan 0.000 0.489 387 I N 0.780 121.382 120.570 0.053 0.000 2.498 387 I HA 0.455 4.624 4.170 -0.001 0.000 0.301 387 I C -0.851 175.362 176.117 0.159 0.000 0.984 387 I CA -0.698 60.647 61.300 0.075 0.000 1.204 387 I CB 1.621 39.689 38.000 0.115 0.000 1.362 387 I HN 0.216 nan 8.210 nan 0.000 0.471 388 V N 4.920 124.919 119.914 0.141 0.000 2.569 388 V HA 0.446 4.565 4.120 -0.001 0.000 0.301 388 V C -0.651 175.538 176.094 0.159 0.000 1.044 388 V CA -0.509 61.896 62.300 0.175 0.000 0.874 388 V CB 2.048 33.962 31.823 0.153 0.000 1.002 388 V HN 0.748 nan 8.190 nan 0.000 0.424 389 T N 4.761 119.439 114.554 0.206 0.000 2.809 389 T HA 0.673 5.022 4.350 -0.001 0.000 0.296 389 T C -0.024 174.692 174.700 0.027 0.000 1.015 389 T CA -0.226 61.961 62.100 0.146 0.000 0.954 389 T CB 1.343 70.360 68.868 0.248 0.000 0.950 389 T HN 0.846 nan 8.240 nan 0.000 0.450 390 A N 3.755 126.561 122.820 -0.024 0.000 2.276 390 A HA 0.817 5.136 4.320 -0.001 0.000 0.316 390 A C -0.738 176.849 177.584 0.005 0.000 1.229 390 A CA -0.618 51.472 52.037 0.088 0.000 0.851 390 A CB 0.229 19.385 19.000 0.259 0.000 1.165 390 A HN 0.765 nan 8.150 nan 0.000 0.513 391 F N 1.949 122.046 119.950 0.245 0.000 2.427 391 F HA 0.640 5.166 4.527 -0.001 0.000 0.346 391 F C -0.249 175.654 175.800 0.171 0.000 1.120 391 F CA -0.309 57.894 58.000 0.339 0.000 1.033 391 F CB 1.346 40.535 39.000 0.314 0.000 1.126 391 F HN 0.481 nan 8.300 nan 0.000 0.462 392 F N 1.696 121.853 119.950 0.345 0.000 2.572 392 F HA 0.789 5.315 4.527 -0.001 0.000 0.342 392 F C -0.040 175.694 175.800 -0.110 0.000 1.064 392 F CA -1.034 57.059 58.000 0.154 0.000 1.008 392 F CB 1.850 40.994 39.000 0.240 0.000 1.303 392 F HN 0.382 nan 8.300 nan 0.000 0.492 393 R N -0.147 120.289 120.500 -0.106 0.000 2.764 393 R HA 0.575 4.914 4.340 -0.001 0.000 0.270 393 R C -1.817 174.354 176.300 -0.216 0.000 1.014 393 R CA -1.245 54.518 56.100 -0.562 0.000 0.904 393 R CB 1.626 31.227 30.300 -1.164 0.000 1.236 393 R HN 0.443 nan 8.270 nan 0.000 0.466 394 K N 1.548 121.811 120.400 -0.229 0.000 2.154 394 K HA 0.268 4.587 4.320 -0.001 0.000 0.264 394 K C -0.359 176.189 176.600 -0.087 0.000 1.008 394 K CA -0.692 55.542 56.287 -0.089 0.000 0.937 394 K CB 0.803 33.255 32.500 -0.079 0.000 1.002 394 K HN 0.428 nan 8.250 nan 0.000 0.469 395 R N 1.322 121.802 120.500 -0.033 0.000 2.401 395 R HA 0.025 4.364 4.340 -0.001 0.000 0.299 395 R C 0.587 176.864 176.300 -0.039 0.000 1.064 395 R CA -0.131 55.950 56.100 -0.032 0.000 1.000 395 R CB 0.618 30.915 30.300 -0.005 0.000 0.973 395 R HN 0.701 nan 8.270 nan 0.000 0.438 396 S N 3.159 118.829 115.700 -0.051 0.000 2.713 396 S HA 0.341 4.810 4.470 -0.001 0.000 0.277 396 S C -1.654 172.933 174.600 -0.022 0.000 1.168 396 S CA -1.407 56.768 58.200 -0.042 0.000 0.994 396 S CB 1.210 64.373 63.200 -0.062 0.000 1.054 396 S HN 0.355 nan 8.310 nan 0.000 0.555 397 P HA 0.157 nan 4.420 nan 0.000 0.233 397 P C 1.320 178.618 177.300 -0.003 0.000 1.167 397 P CA 0.466 63.563 63.100 -0.004 0.000 0.770 397 P CB -0.161 31.540 31.700 0.001 0.000 0.837 398 L N -0.628 120.591 121.223 -0.007 0.000 2.261 398 L HA -0.096 4.243 4.340 -0.001 0.000 0.216 398 L C 0.325 177.194 176.870 -0.001 0.000 1.114 398 L CA 1.037 55.875 54.840 -0.003 0.000 0.777 398 L CB -0.700 41.357 42.059 -0.004 0.000 0.910 398 L HN 0.011 nan 8.230 nan 0.000 0.440 399 D N 0.818 121.215 120.400 -0.005 0.000 2.295 399 D HA 0.215 4.854 4.640 -0.001 0.000 0.248 399 D C -2.076 174.226 176.300 0.003 0.000 1.154 399 D CA -1.464 52.535 54.000 -0.002 0.000 0.857 399 D CB 0.745 41.540 40.800 -0.007 0.000 1.117 399 D HN -0.134 nan 8.370 nan 0.000 0.468 400 P HA -0.148 nan 4.420 nan 0.000 0.255 400 P C 0.800 178.105 177.300 0.008 0.000 1.132 400 P CA 0.222 63.327 63.100 0.009 0.000 0.766 400 P CB 0.329 32.036 31.700 0.011 0.000 0.715 401 A N 3.804 126.629 122.820 0.008 0.000 1.935 401 A HA -0.254 4.066 4.320 -0.001 0.000 0.224 401 A C 1.108 178.698 177.584 0.009 0.000 1.324 401 A CA 2.099 54.141 52.037 0.008 0.000 0.686 401 A CB -1.309 17.696 19.000 0.008 0.000 0.837 401 A HN 0.531 nan 8.150 nan 0.000 0.481 402 T N -1.644 112.916 114.554 0.009 0.000 2.902 402 T HA 0.535 4.884 4.350 -0.001 0.000 0.283 402 T C -0.553 174.153 174.700 0.011 0.000 1.009 402 T CA -0.308 61.798 62.100 0.010 0.000 1.051 402 T CB 1.320 70.193 68.868 0.009 0.000 0.999 402 T HN 0.402 nan 8.240 nan 0.000 0.474 403 C N 2.065 121.372 119.300 0.011 0.000 2.898 403 C HA 0.854 5.313 4.460 -0.001 0.000 0.304 403 C C 0.182 175.178 174.990 0.010 0.000 1.237 403 C CA -0.916 58.109 59.018 0.012 0.000 1.529 403 C CB 1.765 29.514 27.740 0.014 0.000 2.021 403 C HN 1.052 nan 8.230 nan 0.000 0.474 404 T N 0.139 114.698 114.554 0.010 0.000 2.863 404 T HA 0.694 5.043 4.350 -0.001 0.000 0.285 404 T C -0.892 173.811 174.700 0.005 0.000 1.009 404 T CA -0.603 61.501 62.100 0.007 0.000 0.989 404 T CB 0.821 69.692 68.868 0.006 0.000 1.004 404 T HN 0.511 nan 8.240 nan 0.000 0.455 405 L N 3.439 124.662 121.223 -0.000 0.000 2.313 405 L HA 0.542 4.881 4.340 -0.001 0.000 0.282 405 L C 1.459 178.325 176.870 -0.006 0.000 1.092 405 L CA 0.555 55.391 54.840 -0.007 0.000 0.831 405 L CB -0.016 42.035 42.059 -0.015 0.000 1.159 405 L HN 1.299 nan 8.230 nan 0.000 0.442 406 G N 3.011 111.809 108.800 -0.003 0.000 2.509 406 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.259 406 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.259 406 G C 0.547 175.450 174.900 0.004 0.000 1.169 406 G CA 0.285 45.385 45.100 -0.000 0.000 0.953 406 G HN 0.789 nan 8.290 nan 0.000 0.563 407 S N -0.082 115.619 115.700 0.003 0.000 2.539 407 S HA 0.388 4.858 4.470 -0.001 0.000 0.221 407 S C 0.813 175.415 174.600 0.003 0.000 0.987 407 S CA 1.155 59.358 58.200 0.005 0.000 0.929 407 S CB 0.520 63.723 63.200 0.005 0.000 0.832 407 S HN 1.571 nan 8.310 nan 0.000 0.492 408 D N 0.103 120.503 120.400 0.000 0.000 2.682 408 D HA 0.181 4.821 4.640 -0.001 0.000 0.291 408 D C -0.457 175.842 176.300 -0.002 0.000 1.585 408 D CA -0.403 53.597 54.000 -0.000 0.000 0.845 408 D CB -0.683 40.116 40.800 -0.001 0.000 1.323 408 D HN 0.373 nan 8.370 nan 0.000 0.438 409 L N 1.147 122.368 121.223 -0.003 0.000 2.342 409 L HA 0.482 4.822 4.340 -0.001 0.000 0.276 409 L C -0.970 175.899 176.870 -0.002 0.000 0.997 409 L CA -0.706 54.131 54.840 -0.005 0.000 0.838 409 L CB 1.513 43.567 42.059 -0.009 0.000 1.224 409 L HN 0.001 nan 8.230 nan 0.000 0.416 410 L N 5.130 126.353 121.223 -0.001 0.000 2.534 410 L HA 0.074 4.413 4.340 -0.001 0.000 0.271 410 L C 0.140 177.013 176.870 0.005 0.000 1.178 410 L CA -0.125 54.716 54.840 0.003 0.000 0.907 410 L CB 0.525 42.586 42.059 0.002 0.000 1.164 410 L HN 0.590 nan 8.230 nan 0.000 0.482 411 L N 4.475 125.703 121.223 0.009 0.000 2.456 411 L HA 0.093 4.432 4.340 -0.001 0.000 0.272 411 L C 0.455 177.335 176.870 0.016 0.000 1.189 411 L CA 0.259 55.108 54.840 0.016 0.000 0.846 411 L CB 0.443 42.515 42.059 0.021 0.000 1.111 411 L HN 0.519 nan 8.230 nan 0.000 0.475 412 D N 3.292 123.703 120.400 0.018 0.000 2.493 412 D HA -0.010 4.629 4.640 -0.001 0.000 0.240 412 D C 0.923 177.233 176.300 0.017 0.000 1.142 412 D CA 0.641 54.648 54.000 0.013 0.000 0.872 412 D CB 1.625 42.431 40.800 0.008 0.000 1.173 412 D HN 0.850 nan 8.370 nan 0.000 0.467 413 A N 3.341 126.168 122.820 0.012 0.000 1.986 413 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 413 A C 1.874 179.468 177.584 0.016 0.000 1.171 413 A CA 2.072 54.117 52.037 0.014 0.000 0.640 413 A CB -0.309 18.697 19.000 0.010 0.000 0.811 413 A HN 0.617 nan 8.150 nan 0.000 0.451 414 S N -1.652 114.057 115.700 0.015 0.000 2.572 414 S HA 0.440 4.910 4.470 -0.001 0.000 0.228 414 S C 0.181 174.791 174.600 0.017 0.000 0.963 414 S CA -0.260 57.950 58.200 0.016 0.000 0.939 414 S CB -0.210 62.997 63.200 0.012 0.000 0.804 414 S HN 0.101 nan 8.310 nan 0.000 0.480 415 V N 1.946 121.874 119.914 0.023 0.000 2.863 415 V HA 0.383 4.502 4.120 -0.001 0.000 0.307 415 V C 0.287 176.423 176.094 0.071 0.000 1.061 415 V CA -0.745 61.569 62.300 0.024 0.000 1.024 415 V CB 1.515 33.358 31.823 0.034 0.000 1.049 415 V HN 0.328 nan 8.190 nan 0.000 0.471 416 E N 1.336 121.592 120.200 0.094 0.000 2.392 416 E HA 0.296 4.646 4.350 -0.001 0.000 0.259 416 E C -0.647 176.140 176.600 0.313 0.000 1.108 416 E CA -0.248 56.272 56.400 0.199 0.000 0.916 416 E CB 0.551 30.408 29.700 0.262 0.000 0.989 416 E HN 0.387 nan 8.360 nan 0.000 0.432 417 I N 4.853 125.532 120.570 0.181 0.000 2.436 417 I HA 0.112 4.281 4.170 -0.001 0.000 0.289 417 I C -2.025 174.087 176.117 -0.008 0.000 1.083 417 I CA -1.827 59.516 61.300 0.071 0.000 1.372 417 I CB 0.388 38.383 38.000 -0.009 0.000 1.408 417 I HN 0.299 nan 8.210 nan 0.000 0.516 418 P HA 0.099 nan 4.420 nan 0.000 0.275 418 P C 0.204 177.337 177.300 -0.278 0.000 1.228 418 P CA 0.007 62.707 63.100 -0.667 0.000 0.786 418 P CB 2.201 33.443 31.700 -0.763 0.000 0.927 419 V N 1.240 121.029 119.914 -0.208 0.000 3.103 419 V HA 0.398 4.517 4.120 -0.001 0.000 0.229 419 V C 0.712 176.829 176.094 0.038 0.000 1.304 419 V CA 1.334 63.603 62.300 -0.052 0.000 1.298 419 V CB 0.530 32.291 31.823 -0.103 0.000 1.093 419 V HN 0.811 nan 8.190 nan 0.000 0.489 420 A N -0.909 121.947 122.820 0.061 0.000 2.524 420 A HA 0.846 5.165 4.320 -0.001 0.000 0.289 420 A C -1.776 175.946 177.584 0.230 0.000 1.248 420 A CA -0.444 51.672 52.037 0.132 0.000 0.712 420 A CB 2.324 21.357 19.000 0.056 0.000 1.312 420 A HN 0.265 nan 8.150 nan 0.000 0.441 421 V N 0.344 120.430 119.914 0.287 0.000 2.781 421 V HA 0.348 4.468 4.120 -0.001 0.000 0.289 421 V C -1.808 174.484 176.094 0.330 0.000 1.275 421 V CA -0.212 62.255 62.300 0.279 0.000 0.936 421 V CB 1.522 33.398 31.823 0.089 0.000 1.074 421 V HN 0.984 nan 8.190 nan 0.000 0.444 422 L N 7.307 128.770 121.223 0.399 0.000 2.282 422 L HA 0.806 5.145 4.340 -0.001 0.000 0.288 422 L C -0.536 176.513 176.870 0.298 0.000 1.033 422 L CA 0.161 55.208 54.840 0.345 0.000 0.807 422 L CB 1.706 44.026 42.059 0.434 0.000 1.209 422 L HN 0.427 nan 8.230 nan 0.000 0.423 423 V N 3.984 124.074 119.914 0.293 0.000 2.513 423 V HA 0.589 4.709 4.120 -0.001 0.000 0.299 423 V C -0.060 176.169 176.094 0.225 0.000 1.035 423 V CA -0.456 62.006 62.300 0.270 0.000 0.889 423 V CB 1.782 33.788 31.823 0.305 0.000 0.988 423 V HN 0.823 nan 8.190 nan 0.000 0.440 424 T N 6.296 120.968 114.554 0.197 0.000 3.008 424 T HA 0.356 4.705 4.350 -0.001 0.000 0.328 424 T C -2.810 171.962 174.700 0.119 0.000 1.020 424 T CA -1.040 61.160 62.100 0.167 0.000 1.043 424 T CB 1.637 70.621 68.868 0.195 0.000 1.010 424 T HN 0.409 nan 8.240 nan 0.000 0.466 425 P HA 0.165 nan 4.420 nan 0.000 0.265 425 P C -0.469 176.861 177.300 0.051 0.000 1.193 425 P CA -0.178 62.947 63.100 0.041 0.000 0.765 425 P CB 0.612 32.334 31.700 0.037 0.000 0.823 426 V N 4.521 124.438 119.914 0.006 0.000 2.630 426 V HA 0.349 4.468 4.120 -0.001 0.000 0.305 426 V C 0.282 176.345 176.094 -0.052 0.000 1.046 426 V CA -0.625 61.688 62.300 0.020 0.000 0.934 426 V CB 2.262 34.076 31.823 -0.015 0.000 1.003 426 V HN 0.222 nan 8.190 nan 0.000 0.451 427 V N 5.725 125.631 119.914 -0.013 0.000 2.487 427 V HA 0.478 4.598 4.120 -0.001 0.000 0.298 427 V C -0.490 175.541 176.094 -0.105 0.000 1.028 427 V CA -0.422 61.826 62.300 -0.087 0.000 0.860 427 V CB 1.683 33.482 31.823 -0.041 0.000 0.991 427 V HN 0.652 nan 8.190 nan 0.000 0.427 428 L N 7.108 128.168 121.223 -0.273 0.000 2.387 428 L HA 0.420 4.760 4.340 -0.001 0.000 0.259 428 L C -2.215 174.564 176.870 -0.151 0.000 1.050 428 L CA -1.557 53.114 54.840 -0.281 0.000 0.922 428 L CB 1.395 43.089 42.059 -0.608 0.000 1.280 428 L HN 0.432 nan 8.230 nan 0.000 0.449 429 P HA -0.084 nan 4.420 nan 0.000 0.260 429 P C 0.442 177.745 177.300 0.004 0.000 1.185 429 P CA 0.182 63.276 63.100 -0.009 0.000 0.763 429 P CB 1.102 32.812 31.700 0.018 0.000 0.776 430 D N 2.788 123.197 120.400 0.016 0.000 2.149 430 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 430 D C 1.720 178.035 176.300 0.026 0.000 1.001 430 D CA 2.191 56.208 54.000 0.028 0.000 0.849 430 D CB 0.094 40.911 40.800 0.028 0.000 0.939 430 D HN 0.471 nan 8.370 nan 0.000 0.449 431 S N -0.312 115.405 115.700 0.029 0.000 2.368 431 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 431 S C 2.339 176.969 174.600 0.051 0.000 1.030 431 S CA 1.286 59.509 58.200 0.038 0.000 0.999 431 S CB -0.712 62.512 63.200 0.039 0.000 0.844 431 S HN 0.130 nan 8.310 nan 0.000 0.459 432 V N 2.371 122.319 119.914 0.057 0.000 2.332 432 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 432 V C 2.496 178.630 176.094 0.067 0.000 1.055 432 V CA 2.005 64.356 62.300 0.084 0.000 1.038 432 V CB -0.802 31.088 31.823 0.112 0.000 0.651 432 V HN 0.521 nan 8.190 nan 0.000 0.450 433 I N -0.616 119.969 120.570 0.026 0.000 2.099 433 I HA -0.285 3.884 4.170 -0.001 0.000 0.239 433 I C 2.786 178.909 176.117 0.009 0.000 1.066 433 I CA 1.780 63.078 61.300 -0.004 0.000 1.324 433 I CB -0.547 37.446 38.000 -0.011 0.000 1.037 433 I HN 0.208 nan 8.210 nan 0.000 0.401 434 R N 0.534 121.046 120.500 0.019 0.000 2.119 434 R HA -0.220 4.120 4.340 -0.001 0.000 0.246 434 R C 2.405 178.741 176.300 0.060 0.000 1.146 434 R CA 1.313 57.430 56.100 0.028 0.000 0.962 434 R CB -0.322 29.998 30.300 0.033 0.000 0.863 434 R HN 0.270 nan 8.270 nan 0.000 0.442 435 K N 0.133 120.580 120.400 0.078 0.000 2.057 435 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 435 K C 1.924 178.599 176.600 0.126 0.000 1.050 435 K CA 1.721 58.070 56.287 0.104 0.000 0.935 435 K CB -0.169 32.398 32.500 0.112 0.000 0.715 435 K HN 0.156 nan 8.250 nan 0.000 0.439 436 T N 2.439 117.073 114.554 0.133 0.000 2.674 436 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 436 T C 1.989 176.768 174.700 0.132 0.000 1.039 436 T CA 1.154 63.358 62.100 0.173 0.000 1.150 436 T CB -0.163 68.847 68.868 0.237 0.000 0.864 436 T HN 0.136 nan 8.240 nan 0.000 0.427 437 L N 0.798 122.047 121.223 0.044 0.000 2.093 437 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 437 L C 2.897 179.897 176.870 0.216 0.000 1.085 437 L CA 0.845 55.685 54.840 0.001 0.000 0.755 437 L CB -0.820 41.079 42.059 -0.266 0.000 0.904 437 L HN 0.259 nan 8.230 nan 0.000 0.435 438 S N -0.099 115.700 115.700 0.165 0.000 2.392 438 S HA -0.276 4.193 4.470 -0.001 0.000 0.225 438 S C 2.105 176.838 174.600 0.221 0.000 1.041 438 S CA 2.447 60.766 58.200 0.198 0.000 1.100 438 S CB -0.514 62.782 63.200 0.159 0.000 1.029 438 S HN 0.657 nan 8.310 nan 0.000 0.424 439 T N 1.488 116.155 114.554 0.189 0.000 2.622 439 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 439 T C 1.889 176.717 174.700 0.213 0.000 1.047 439 T CA 1.998 64.207 62.100 0.182 0.000 1.159 439 T CB -0.822 68.133 68.868 0.146 0.000 0.863 439 T HN 0.348 nan 8.240 nan 0.000 0.422 440 A N 2.258 125.216 122.820 0.231 0.000 1.884 440 A HA 0.049 4.368 4.320 -0.001 0.000 0.219 440 A C 2.945 180.718 177.584 0.314 0.000 1.197 440 A CA 3.066 55.268 52.037 0.275 0.000 0.637 440 A CB -1.708 17.496 19.000 0.340 0.000 0.827 440 A HN 1.064 nan 8.150 nan 0.000 0.450 441 A N -0.957 122.081 122.820 0.362 0.000 1.917 441 A HA 0.040 4.360 4.320 -0.001 0.000 0.219 441 A C 2.435 180.227 177.584 0.347 0.000 1.182 441 A CA 2.248 54.456 52.037 0.284 0.000 0.633 441 A CB -1.395 17.779 19.000 0.288 0.000 0.819 441 A HN 0.882 nan 8.150 nan 0.000 0.448 442 G N -1.156 107.834 108.800 0.316 0.000 2.403 442 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.216 442 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.216 442 G C 1.868 176.927 174.900 0.265 0.000 1.154 442 G CA 1.408 46.691 45.100 0.305 0.000 0.784 442 G HN 0.653 nan 8.290 nan 0.000 0.538 443 S N -0.418 115.429 115.700 0.246 0.000 2.374 443 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 443 S C 1.979 176.749 174.600 0.283 0.000 1.037 443 S CA 1.837 60.170 58.200 0.222 0.000 1.024 443 S CB -0.453 62.866 63.200 0.199 0.000 0.861 443 S HN 0.592 nan 8.310 nan 0.000 0.456 444 W N 1.922 123.312 121.300 0.149 0.000 2.353 444 W HA -0.126 4.534 4.660 -0.001 0.000 0.319 444 W C 2.522 179.166 176.519 0.208 0.000 1.207 444 W CA 2.068 59.526 57.345 0.188 0.000 1.291 444 W CB -0.644 28.876 29.460 0.100 0.000 1.159 444 W HN 0.324 nan 8.180 nan 0.000 0.478 445 K N 0.605 121.335 120.400 0.549 0.000 2.103 445 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 445 K C 2.039 178.664 176.600 0.042 0.000 1.048 445 K CA 1.964 58.420 56.287 0.281 0.000 0.930 445 K CB -0.750 31.915 32.500 0.275 0.000 0.716 445 K HN 0.160 nan 8.250 nan 0.000 0.444 446 A N 0.307 123.179 122.820 0.088 0.000 1.849 446 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 446 A C 2.174 179.732 177.584 -0.044 0.000 1.202 446 A CA 1.936 53.986 52.037 0.021 0.000 0.629 446 A CB -1.390 17.652 19.000 0.069 0.000 0.834 446 A HN 0.582 nan 8.150 nan 0.000 0.447 447 Y N 0.467 120.670 120.300 -0.161 0.000 2.081 447 Y HA -0.193 4.356 4.550 -0.001 0.000 0.280 447 Y C 2.747 178.395 175.900 -0.419 0.000 1.163 447 Y CA 2.030 59.957 58.100 -0.289 0.000 1.135 447 Y CB -0.606 37.675 38.460 -0.300 0.000 0.970 447 Y HN 0.352 nan 8.280 nan 0.000 0.498 448 A N -0.013 122.679 122.820 -0.214 0.000 1.927 448 A HA -0.295 4.025 4.320 -0.001 0.000 0.220 448 A C 1.988 179.437 177.584 -0.226 0.000 1.185 448 A CA 2.317 54.223 52.037 -0.218 0.000 0.639 448 A CB -1.009 17.804 19.000 -0.312 0.000 0.820 448 A HN 0.602 nan 8.150 nan 0.000 0.451 449 D N -0.071 120.186 120.400 -0.237 0.000 2.178 449 D HA -0.085 4.554 4.640 -0.001 0.000 0.202 449 D C 0.318 176.468 176.300 -0.250 0.000 0.974 449 D CA 1.379 55.243 54.000 -0.226 0.000 0.841 449 D CB -0.291 40.381 40.800 -0.213 0.000 0.953 449 D HN 0.780 nan 8.370 nan 0.000 0.478 450 N N -1.274 117.234 118.700 -0.320 0.000 2.761 450 N HA 0.173 4.913 4.740 -0.001 0.000 0.317 450 N C 0.045 175.244 175.510 -0.518 0.000 1.546 450 N CA -0.131 52.712 53.050 -0.345 0.000 1.015 450 N CB 1.168 39.490 38.487 -0.275 0.000 1.343 450 N HN -0.254 nan 8.380 nan 0.000 0.504 451 T N -1.504 112.668 114.554 -0.635 0.000 3.168 451 T HA 0.310 4.660 4.350 -0.001 0.000 0.261 451 T C -0.473 173.694 174.700 -0.889 0.000 0.931 451 T CA 0.202 61.738 62.100 -0.939 0.000 0.949 451 T CB 0.217 68.176 68.868 -1.515 0.000 1.229 451 T HN 0.156 nan 8.240 nan 0.000 0.504 452 F N 2.160 121.909 119.950 -0.335 0.000 2.575 452 F HA 0.407 4.934 4.527 -0.001 0.000 0.330 452 F C 0.944 176.605 175.800 -0.231 0.000 1.056 452 F CA -1.017 56.821 58.000 -0.269 0.000 0.964 452 F CB 1.484 40.316 39.000 -0.280 0.000 1.258 452 F HN 0.005 nan 8.300 nan 0.000 0.484 453 D N -1.825 118.572 120.400 -0.005 0.000 2.423 453 D HA -0.020 4.619 4.640 -0.001 0.000 0.212 453 D C 1.461 177.714 176.300 -0.080 0.000 1.060 453 D CA 0.526 54.486 54.000 -0.068 0.000 0.872 453 D CB -0.892 39.858 40.800 -0.084 0.000 1.012 453 D HN 0.466 nan 8.370 nan 0.000 0.503 454 T N 1.274 115.776 114.554 -0.087 0.000 2.778 454 T HA -0.060 4.289 4.350 -0.001 0.000 0.269 454 T C 1.268 175.905 174.700 -0.105 0.000 1.050 454 T CA 1.182 63.198 62.100 -0.140 0.000 1.137 454 T CB -0.790 67.945 68.868 -0.221 0.000 0.860 454 T HN 0.529 nan 8.240 nan 0.000 0.468 455 A N 3.282 126.062 122.820 -0.066 0.000 2.049 455 A HA -0.001 4.318 4.320 -0.001 0.000 0.332 455 A C -1.973 175.593 177.584 -0.030 0.000 0.818 455 A CA -0.654 51.344 52.037 -0.065 0.000 1.464 455 A CB -0.688 18.241 19.000 -0.118 0.000 0.635 455 A HN 0.248 nan 8.150 nan 0.000 0.250 456 P HA 0.049 nan 4.420 nan 0.000 0.268 456 P C 0.016 177.506 177.300 0.318 0.000 1.208 456 P CA 0.109 63.365 63.100 0.260 0.000 0.777 456 P CB 0.421 32.387 31.700 0.444 0.000 0.875 457 W N 1.413 122.866 121.300 0.255 0.000 2.359 457 W HA 0.355 5.015 4.660 0.000 0.000 0.344 457 W C -0.247 176.441 176.519 0.282 0.000 1.170 457 W CA -0.679 56.827 57.345 0.267 0.000 1.296 457 W CB 1.082 30.677 29.460 0.226 0.000 1.197 457 W HN 0.060 nan 8.180 nan 0.000 0.618 458 V N 4.961 125.496 119.914 1.036 0.000 2.743 458 V HA 0.240 4.360 4.120 -0.001 0.000 0.301 458 V C -1.695 174.562 176.094 0.271 0.000 1.057 458 V CA -1.794 60.841 62.300 0.559 0.000 1.006 458 V CB 1.118 33.293 31.823 0.586 0.000 1.024 458 V HN 0.337 nan 8.190 nan 0.000 0.473 459 P HA 0.086 nan 4.420 nan 0.000 0.268 459 P C 0.767 177.635 177.300 -0.720 0.000 1.205 459 P CA 0.071 63.032 63.100 -0.231 0.000 0.771 459 P CB 0.744 32.358 31.700 -0.143 0.000 0.858 460 S N 2.536 117.566 115.700 -1.117 0.000 2.365 460 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 460 S C 2.229 176.399 174.600 -0.716 0.000 1.039 460 S CA 1.476 58.640 58.200 -1.726 0.000 1.033 460 S CB -2.041 60.693 63.200 -0.777 0.000 0.887 460 S HN 0.596 nan 8.310 nan 0.000 0.447 461 G N 0.967 109.547 108.800 -0.365 0.000 2.631 461 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.221 461 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.221 461 G C 1.247 176.081 174.900 -0.110 0.000 1.095 461 G CA 1.205 46.202 45.100 -0.170 0.000 0.727 461 G HN 0.573 nan 8.290 nan 0.000 0.587 462 L N -1.225 119.903 121.223 -0.159 0.000 2.749 462 L HA 0.365 4.704 4.340 -0.001 0.000 0.242 462 L C 0.232 177.209 176.870 0.178 0.000 1.103 462 L CA -0.738 54.118 54.840 0.027 0.000 0.906 462 L CB 0.229 42.336 42.059 0.080 0.000 1.228 462 L HN -0.066 nan 8.230 nan 0.000 0.517 463 F N 1.753 121.762 119.950 0.098 0.000 2.647 463 F HA 0.056 4.582 4.527 -0.001 0.000 0.363 463 F C 0.916 176.772 175.800 0.093 0.000 1.130 463 F CA -0.562 57.495 58.000 0.096 0.000 1.351 463 F CB -0.189 38.831 39.000 0.034 0.000 1.026 463 F HN -0.090 nan 8.300 nan 0.000 0.607 464 A N 2.054 125.054 122.820 0.299 0.000 2.318 464 A HA 0.661 4.980 4.320 -0.001 0.000 0.317 464 A C 0.156 177.827 177.584 0.146 0.000 1.159 464 A CA -0.195 51.959 52.037 0.196 0.000 0.799 464 A CB 1.260 20.370 19.000 0.185 0.000 1.194 464 A HN 0.746 nan 8.150 nan 0.000 0.479 465 D N 0.042 120.513 120.400 0.119 0.000 3.221 465 D HA -0.047 4.592 4.640 -0.001 0.000 0.622 465 D C -0.581 175.764 176.300 0.075 0.000 0.388 465 D CA 0.351 54.405 54.000 0.089 0.000 1.080 465 D CB -0.252 40.595 40.800 0.078 0.000 1.329 465 D HN 0.596 nan 8.370 nan 0.000 0.272 466 D N 0.000 120.448 120.400 0.079 0.000 6.856 466 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 466 D CA 0.000 54.038 54.000 0.063 0.000 0.868 466 D CB 0.000 40.837 40.800 0.061 0.000 0.688 466 D HN 0.000 nan 8.370 nan 0.000 0.683