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 2olr_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLTPQELEAY GISDVHDIVY NPSYDLLYQE ELDPSLTGYE RGVLTNLGAV DATA SEQUENCE AVDTGIFTGR SPKDKYIVRD DTTRDTFWWA DKGKGKNDNK PLSPETWQHL DATA SEQUENCE KGLVTRQLSG KRLFVVDAFC GANPDTRLSV RFITEVAWQA HFVKNMFIRP DATA SEQUENCE SDEELAGFKP DFIVMNGAKC TNPQWKEQGL NSENFVAFNL TERMQLIGGT DATA SEQUENCE WYGGEMKKGM FSMMNYLLPL KGIASMHCSA NVGEKGDVAV FFGLSGTGKT DATA SEQUENCE TLSTDPKRRL IGDDEHGWDD DGVFNFEGGC YAKTIKLSKE AEPEIYNAIR DATA SEQUENCE RDALLENVTV REDGTIDFDD GSKTENTRVS YPIYHIDNIV KPVSKAGHAT DATA SEQUENCE KVIFLTADAF GVLPPVSRLT ADQTQYHFLS GFTAKLAGTE RGITEPTPTF DATA SEQUENCE SACFGAAFLS LHPTQYAEVL VKRMQAAGAQ AYLVNTGWNG TGKRISIKDT DATA SEQUENCE RAIIDAILNG SLDNAETFTL PMFNLAIPTE LPGVDTKILD PRNTYASPEQ DATA SEQUENCE WQEKAETLAK LFIDNFDKYT DTPAGAALVA AGPKL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 6 G C 0.000 174.491 174.900 -0.682 0.000 0.946 6 G CA 0.000 44.453 45.100 -1.079 0.000 0.502 7 L N -2.235 118.718 121.223 -0.451 0.000 2.518 7 L HA 0.910 5.219 4.340 -0.051 0.000 0.257 7 L C -0.665 176.116 176.870 -0.148 0.000 0.980 7 L CA -0.760 53.944 54.840 -0.228 0.000 0.837 7 L CB 1.858 43.829 42.059 -0.146 0.000 1.410 7 L HN 0.794 nan 8.230 nan 0.000 0.410 8 T N 0.276 114.757 114.554 -0.122 0.000 2.934 8 T HA 0.539 4.858 4.350 -0.051 0.000 0.283 8 T C -1.766 172.878 174.700 -0.094 0.000 1.005 8 T CA -1.885 60.154 62.100 -0.102 0.000 1.041 8 T CB 1.397 70.209 68.868 -0.094 0.000 1.042 8 T HN 0.700 nan 8.240 nan 0.000 0.505 9 P HA -0.121 nan 4.420 nan 0.000 0.218 9 P C 0.974 178.226 177.300 -0.079 0.000 1.146 9 P CA 1.255 64.312 63.100 -0.071 0.000 0.813 9 P CB 0.242 31.902 31.700 -0.066 0.000 0.778 10 Q N -0.168 119.580 119.800 -0.088 0.000 2.123 10 Q HA -0.130 4.179 4.340 -0.051 0.000 0.199 10 Q C 2.305 178.217 176.000 -0.147 0.000 0.966 10 Q CA 1.334 57.079 55.803 -0.097 0.000 0.845 10 Q CB -0.657 28.032 28.738 -0.082 0.000 0.907 10 Q HN 0.387 nan 8.270 nan 0.000 0.439 11 E N 0.167 120.263 120.200 -0.174 0.000 2.077 11 E HA -0.157 4.162 4.350 -0.051 0.000 0.193 11 E C 1.599 177.925 176.600 -0.457 0.000 0.989 11 E CA 0.777 57.008 56.400 -0.282 0.000 0.800 11 E CB -0.035 29.535 29.700 -0.217 0.000 0.746 11 E HN 0.300 nan 8.360 nan 0.000 0.452 12 L N 0.664 121.735 121.223 -0.252 0.000 2.093 12 L HA -0.142 4.167 4.340 -0.051 0.000 0.208 12 L C 2.615 179.416 176.870 -0.113 0.000 1.085 12 L CA 1.239 55.997 54.840 -0.137 0.000 0.755 12 L CB -0.323 41.741 42.059 0.008 0.000 0.904 12 L HN 0.255 nan 8.230 nan 0.000 0.435 13 E N 0.318 120.449 120.200 -0.115 0.000 2.118 13 E HA -0.266 4.053 4.350 -0.051 0.000 0.195 13 E C 2.198 178.745 176.600 -0.088 0.000 0.992 13 E CA 1.110 57.466 56.400 -0.074 0.000 0.804 13 E CB 0.017 29.677 29.700 -0.066 0.000 0.741 13 E HN 0.493 nan 8.360 nan 0.000 0.458 14 A N 0.119 122.828 122.820 -0.185 0.000 2.024 14 A HA -0.179 4.110 4.320 -0.051 0.000 0.220 14 A C 1.500 179.040 177.584 -0.073 0.000 1.164 14 A CA 1.191 53.122 52.037 -0.177 0.000 0.643 14 A CB -0.603 18.229 19.000 -0.280 0.000 0.806 14 A HN 0.364 nan 8.150 nan 0.000 0.451 15 Y N -1.145 119.151 120.300 -0.008 0.000 2.546 15 Y HA 0.322 4.841 4.550 -0.051 0.000 0.287 15 Y C 1.966 177.859 175.900 -0.013 0.000 1.158 15 Y CA -0.046 58.051 58.100 -0.006 0.000 1.307 15 Y CB -0.483 37.974 38.460 -0.005 0.000 1.036 15 Y HN 0.455 nan 8.280 nan 0.000 0.532 16 G N 0.202 109.067 108.800 0.107 0.000 2.159 16 G HA2 -0.244 3.685 3.960 -0.051 0.000 0.227 16 G HA3 -0.244 3.685 3.960 -0.051 0.000 0.227 16 G C -0.046 174.877 174.900 0.038 0.000 0.986 16 G CA -0.155 44.975 45.100 0.050 0.000 0.651 16 G HN 0.251 nan 8.290 nan 0.000 0.523 17 I N 2.219 122.824 120.570 0.058 0.000 2.312 17 I HA 0.475 4.614 4.170 -0.051 0.000 0.290 17 I C 0.338 176.464 176.117 0.015 0.000 1.008 17 I CA -0.431 60.892 61.300 0.039 0.000 1.226 17 I CB 1.645 39.686 38.000 0.069 0.000 1.371 17 I HN 0.049 nan 8.210 nan 0.000 0.468 18 S N 3.875 119.578 115.700 0.005 0.000 2.638 18 S HA 0.274 4.713 4.470 -0.051 0.000 0.298 18 S C -0.153 174.448 174.600 0.001 0.000 1.111 18 S CA -0.472 57.727 58.200 -0.002 0.000 1.027 18 S CB 1.150 64.348 63.200 -0.003 0.000 1.064 18 S HN 0.722 nan 8.310 nan 0.000 0.525 19 D N 0.374 120.775 120.400 0.003 0.000 2.708 19 D HA -0.121 4.489 4.640 -0.051 0.000 0.236 19 D C -0.600 175.716 176.300 0.027 0.000 1.146 19 D CA 0.519 54.529 54.000 0.016 0.000 0.662 19 D CB -1.608 39.200 40.800 0.013 0.000 1.059 19 D HN 0.214 nan 8.370 nan 0.000 0.428 20 V N 1.262 121.185 119.914 0.014 0.000 2.427 20 V HA 0.036 4.125 4.120 -0.051 0.000 0.268 20 V C 1.668 177.780 176.094 0.030 0.000 1.046 20 V CA -0.099 62.209 62.300 0.014 0.000 0.970 20 V CB 1.614 33.431 31.823 -0.009 0.000 1.001 20 V HN 0.323 nan 8.190 nan 0.000 0.476 21 H N 3.012 122.058 119.070 -0.041 0.000 2.476 21 H HA 0.177 4.702 4.556 -0.051 0.000 0.292 21 H C -0.017 175.284 175.328 -0.045 0.000 1.019 21 H CA 0.446 56.472 56.048 -0.038 0.000 1.330 21 H CB 1.018 30.761 29.762 -0.032 0.000 1.451 21 H HN 0.584 nan 8.280 nan 0.000 0.535 22 D N 1.295 121.723 120.400 0.046 0.000 2.381 22 D HA 0.307 4.916 4.640 -0.051 0.000 0.235 22 D C -0.389 175.859 176.300 -0.087 0.000 1.068 22 D CA -0.230 53.756 54.000 -0.023 0.000 0.832 22 D CB 2.157 42.958 40.800 0.002 0.000 1.101 22 D HN 0.232 nan 8.370 nan 0.000 0.515 23 I N 1.832 122.348 120.570 -0.090 0.000 2.418 23 I HA 0.201 4.340 4.170 -0.051 0.000 0.287 23 I C -0.257 175.823 176.117 -0.062 0.000 1.008 23 I CA -0.945 60.307 61.300 -0.080 0.000 1.104 23 I CB 2.330 40.307 38.000 -0.039 0.000 1.264 23 I HN -0.052 nan 8.210 nan 0.000 0.438 24 V N 6.886 126.738 119.914 -0.103 0.000 2.277 24 V HA 0.190 4.279 4.120 -0.051 0.000 0.269 24 V C -0.633 175.511 176.094 0.083 0.000 1.036 24 V CA -0.644 61.640 62.300 -0.027 0.000 0.821 24 V CB 0.496 32.258 31.823 -0.101 0.000 1.052 24 V HN 0.468 nan 8.190 nan 0.000 0.462 25 Y N 5.223 125.517 120.300 -0.010 0.000 2.316 25 Y HA 0.391 4.910 4.550 -0.051 0.000 0.331 25 Y C 0.953 176.846 175.900 -0.011 0.000 1.083 25 Y CA -0.413 57.682 58.100 -0.009 0.000 1.206 25 Y CB 0.572 39.017 38.460 -0.025 0.000 1.195 25 Y HN 0.804 nan 8.280 nan 0.000 0.497 26 N N 4.619 122.857 118.700 -0.769 0.000 2.696 26 N HA -0.142 4.567 4.740 -0.051 0.000 0.256 26 N C -2.871 172.487 175.510 -0.255 0.000 1.031 26 N CA 0.359 53.052 53.050 -0.595 0.000 0.730 26 N CB -0.649 37.425 38.487 -0.689 0.000 0.894 26 N HN 0.430 nan 8.380 nan 0.000 0.544 27 P HA 0.066 nan 4.420 nan 0.000 0.265 27 P C 0.055 177.257 177.300 -0.162 0.000 1.193 27 P CA -0.021 63.040 63.100 -0.065 0.000 0.765 27 P CB 0.658 32.371 31.700 0.023 0.000 0.823 28 S N 2.555 118.194 115.700 -0.101 0.000 2.614 28 S HA 0.112 4.551 4.470 -0.051 0.000 0.265 28 S C 0.995 175.512 174.600 -0.139 0.000 1.303 28 S CA -0.218 57.912 58.200 -0.117 0.000 1.000 28 S CB 0.119 63.308 63.200 -0.019 0.000 0.935 28 S HN 0.315 nan 8.310 nan 0.000 0.551 29 Y N 0.937 121.206 120.300 -0.052 0.000 2.207 29 Y HA -0.113 4.406 4.550 -0.052 0.000 0.287 29 Y C 2.204 178.075 175.900 -0.049 0.000 1.156 29 Y CA 1.895 59.941 58.100 -0.090 0.000 1.182 29 Y CB -0.698 37.739 38.460 -0.039 0.000 0.979 29 Y HN 0.651 nan 8.280 nan 0.000 0.521 30 D N -0.502 119.974 120.400 0.127 0.000 2.117 30 D HA -0.162 4.447 4.640 -0.051 0.000 0.197 30 D C 2.213 178.588 176.300 0.125 0.000 0.987 30 D CA 0.964 55.015 54.000 0.086 0.000 0.829 30 D CB -0.569 40.259 40.800 0.047 0.000 0.961 30 D HN 0.229 nan 8.370 nan 0.000 0.460 31 L N 0.473 121.749 121.223 0.088 0.000 2.046 31 L HA -0.074 4.236 4.340 -0.051 0.000 0.208 31 L C 2.081 179.015 176.870 0.106 0.000 1.077 31 L CA 1.335 56.235 54.840 0.101 0.000 0.747 31 L CB -0.524 41.588 42.059 0.087 0.000 0.896 31 L HN 0.021 nan 8.230 nan 0.000 0.432 32 L N -2.085 119.163 121.223 0.041 0.000 2.093 32 L HA -0.238 4.071 4.340 -0.051 0.000 0.208 32 L C 2.452 179.383 176.870 0.101 0.000 1.085 32 L CA 1.398 56.230 54.840 -0.015 0.000 0.755 32 L CB -0.788 41.151 42.059 -0.200 0.000 0.904 32 L HN 0.313 nan 8.230 nan 0.000 0.435 33 Y N 1.399 121.706 120.300 0.012 0.000 2.097 33 Y HA -0.374 4.145 4.550 -0.051 0.000 0.282 33 Y C 2.893 178.837 175.900 0.074 0.000 1.152 33 Y CA 2.264 60.401 58.100 0.063 0.000 1.136 33 Y CB -0.254 38.243 38.460 0.062 0.000 0.975 33 Y HN 0.320 nan 8.280 nan 0.000 0.498 34 Q N -0.532 119.426 119.800 0.265 0.000 2.167 34 Q HA -0.182 4.127 4.340 -0.051 0.000 0.202 34 Q C 1.780 177.838 176.000 0.096 0.000 0.970 34 Q CA 1.641 57.538 55.803 0.156 0.000 0.855 34 Q CB -0.437 28.405 28.738 0.174 0.000 0.911 34 Q HN 0.458 nan 8.270 nan 0.000 0.438 35 E N 1.451 121.722 120.200 0.119 0.000 2.051 35 E HA -0.190 4.129 4.350 -0.051 0.000 0.192 35 E C 1.875 178.542 176.600 0.112 0.000 0.991 35 E CA 1.519 57.999 56.400 0.134 0.000 0.799 35 E CB -0.022 29.775 29.700 0.161 0.000 0.748 35 E HN 0.611 nan 8.360 nan 0.000 0.449 36 E N 0.361 120.615 120.200 0.090 0.000 2.150 36 E HA -0.083 4.236 4.350 -0.051 0.000 0.193 36 E C 1.945 178.567 176.600 0.036 0.000 0.985 36 E CA 0.573 57.034 56.400 0.102 0.000 0.814 36 E CB 0.044 29.815 29.700 0.117 0.000 0.752 36 E HN 0.176 nan 8.360 nan 0.000 0.466 37 L N 0.911 122.110 121.223 -0.039 0.000 2.592 37 L HA 0.072 4.381 4.340 -0.051 0.000 0.227 37 L C 0.641 177.503 176.870 -0.012 0.000 1.127 37 L CA -0.417 54.379 54.840 -0.073 0.000 0.884 37 L CB 0.044 41.978 42.059 -0.207 0.000 1.065 37 L HN 0.032 nan 8.230 nan 0.000 0.457 38 D N 2.613 123.030 120.400 0.028 0.000 2.570 38 D HA -0.064 4.545 4.640 -0.051 0.000 0.243 38 D C -1.316 175.007 176.300 0.037 0.000 1.171 38 D CA -1.025 53.002 54.000 0.045 0.000 0.879 38 D CB 1.149 41.992 40.800 0.071 0.000 1.143 38 D HN 0.049 nan 8.370 nan 0.000 0.511 39 P HA -0.079 nan 4.420 nan 0.000 0.237 39 P C 0.799 178.114 177.300 0.025 0.000 1.178 39 P CA 0.486 63.599 63.100 0.021 0.000 0.766 39 P CB 0.098 31.808 31.700 0.016 0.000 0.876 40 S N -1.524 114.196 115.700 0.034 0.000 2.548 40 S HA 0.103 4.543 4.470 -0.051 0.000 0.215 40 S C 0.899 175.525 174.600 0.043 0.000 0.976 40 S CA -0.380 57.840 58.200 0.034 0.000 0.908 40 S CB -0.893 62.327 63.200 0.033 0.000 0.781 40 S HN 0.018 nan 8.310 nan 0.000 0.519 41 L N 3.113 124.370 121.223 0.057 0.000 2.483 41 L HA 0.227 4.536 4.340 -0.051 0.000 0.276 41 L C 0.861 177.766 176.870 0.059 0.000 1.213 41 L CA 0.113 54.999 54.840 0.077 0.000 0.843 41 L CB 0.537 42.660 42.059 0.106 0.000 1.107 41 L HN 0.395 nan 8.230 nan 0.000 0.487 42 T N -0.303 114.291 114.554 0.066 0.000 2.912 42 T HA 0.725 5.044 4.350 -0.051 0.000 0.288 42 T C 0.379 175.092 174.700 0.022 0.000 1.030 42 T CA -0.036 62.082 62.100 0.029 0.000 1.020 42 T CB 1.963 70.843 68.868 0.020 0.000 1.056 42 T HN 1.024 nan 8.240 nan 0.000 0.480 43 G N 1.282 110.033 108.800 -0.081 0.000 2.564 43 G HA2 -0.292 3.637 3.960 -0.051 0.000 0.273 43 G HA3 -0.292 3.637 3.960 -0.051 0.000 0.273 43 G C 0.175 174.953 174.900 -0.202 0.000 1.242 43 G CA 0.553 45.499 45.100 -0.257 0.000 0.951 43 G HN 0.882 nan 8.290 nan 0.000 0.564 44 Y N 1.808 122.036 120.300 -0.121 0.000 2.583 44 Y HA 0.182 4.702 4.550 -0.051 0.000 0.293 44 Y C 2.774 178.828 175.900 0.257 0.000 1.157 44 Y CA 1.422 59.389 58.100 -0.221 0.000 1.315 44 Y CB -0.130 37.782 38.460 -0.914 0.000 1.021 44 Y HN 0.610 nan 8.280 nan 0.000 0.536 45 E N 0.343 120.860 120.200 0.529 0.000 2.274 45 E HA -0.081 4.238 4.350 -0.051 0.000 0.194 45 E C 0.508 177.390 176.600 0.470 0.000 0.996 45 E CA 0.204 56.976 56.400 0.620 0.000 0.840 45 E CB -0.010 29.943 29.700 0.421 0.000 0.772 45 E HN 0.375 nan 8.360 nan 0.000 0.491 46 R N 0.874 121.539 120.500 0.274 0.000 2.537 46 R HA 0.207 4.516 4.340 -0.051 0.000 0.280 46 R C 0.286 176.655 176.300 0.115 0.000 1.058 46 R CA 0.009 56.202 56.100 0.155 0.000 1.057 46 R CB 0.768 31.111 30.300 0.072 0.000 0.973 46 R HN -0.013 nan 8.270 nan 0.000 0.438 47 G N 0.847 109.695 108.800 0.079 0.000 2.454 47 G HA2 0.511 4.440 3.960 -0.051 0.000 0.329 47 G HA3 0.511 4.440 3.960 -0.051 0.000 0.329 47 G C -1.424 173.462 174.900 -0.024 0.000 1.177 47 G CA -0.465 44.643 45.100 0.014 0.000 0.951 47 G HN 0.414 nan 8.290 nan 0.000 0.485 48 V N 1.749 121.633 119.914 -0.049 0.000 2.735 48 V HA 0.662 4.752 4.120 -0.051 0.000 0.310 48 V C -0.960 175.094 176.094 -0.066 0.000 1.061 48 V CA -0.996 61.270 62.300 -0.056 0.000 0.913 48 V CB 1.874 33.667 31.823 -0.050 0.000 1.005 48 V HN 0.733 nan 8.190 nan 0.000 0.428 49 L N 6.170 127.353 121.223 -0.067 0.000 2.290 49 L HA 0.650 4.959 4.340 -0.051 0.000 0.284 49 L C 0.551 177.405 176.870 -0.027 0.000 1.078 49 L CA 0.802 55.612 54.840 -0.050 0.000 0.815 49 L CB 1.379 43.412 42.059 -0.044 0.000 1.162 49 L HN 0.973 nan 8.230 nan 0.000 0.435 50 T N 0.806 115.350 114.554 -0.016 0.000 2.912 50 T HA 0.259 4.579 4.350 -0.051 0.000 0.280 50 T C 1.135 175.834 174.700 -0.002 0.000 0.989 50 T CA -0.234 61.849 62.100 -0.028 0.000 0.995 50 T CB 0.757 69.593 68.868 -0.053 0.000 1.077 50 T HN 0.687 nan 8.240 nan 0.000 0.531 51 N N 1.017 119.712 118.700 -0.008 0.000 2.453 51 N HA -0.083 4.626 4.740 -0.051 0.000 0.183 51 N C 1.494 177.017 175.510 0.021 0.000 1.041 51 N CA 0.780 53.837 53.050 0.011 0.000 0.900 51 N CB -0.591 37.903 38.487 0.012 0.000 0.961 51 N HN 0.709 nan 8.380 nan 0.000 0.443 52 L N -0.792 120.438 121.223 0.011 0.000 2.552 52 L HA 0.177 4.486 4.340 -0.051 0.000 0.227 52 L C 1.556 178.433 176.870 0.012 0.000 1.146 52 L CA 0.666 55.507 54.840 0.003 0.000 0.858 52 L CB -0.405 41.632 42.059 -0.037 0.000 0.969 52 L HN 0.438 nan 8.230 nan 0.000 0.451 53 G N -0.282 108.542 108.800 0.041 0.000 2.194 53 G HA2 -0.245 3.685 3.960 -0.051 0.000 0.236 53 G HA3 -0.245 3.685 3.960 -0.051 0.000 0.236 53 G C 0.343 175.326 174.900 0.139 0.000 0.987 53 G CA -0.043 45.109 45.100 0.086 0.000 0.635 53 G HN 0.480 nan 8.290 nan 0.000 0.520 54 A N 0.166 123.041 122.820 0.092 0.000 2.327 54 A HA 0.775 5.064 4.320 -0.051 0.000 0.283 54 A C 0.564 178.200 177.584 0.086 0.000 1.127 54 A CA 0.046 52.152 52.037 0.115 0.000 0.810 54 A CB 1.279 20.323 19.000 0.073 0.000 1.066 54 A HN 1.105 nan 8.150 nan 0.000 0.492 55 V N 1.265 121.244 119.914 0.107 0.000 2.686 55 V HA 0.487 4.576 4.120 -0.051 0.000 0.295 55 V C 0.789 176.879 176.094 -0.007 0.000 1.055 55 V CA 0.321 62.638 62.300 0.028 0.000 1.050 55 V CB 1.108 32.957 31.823 0.044 0.000 0.984 55 V HN 1.107 nan 8.190 nan 0.000 0.482 56 A N 4.769 127.557 122.820 -0.053 0.000 2.342 56 A HA 0.877 5.167 4.320 -0.051 0.000 0.323 56 A C -0.545 176.956 177.584 -0.138 0.000 1.125 56 A CA -0.480 51.499 52.037 -0.096 0.000 0.785 56 A CB 1.658 20.599 19.000 -0.099 0.000 1.221 56 A HN 1.265 nan 8.150 nan 0.000 0.463 57 V N -0.940 118.829 119.914 -0.241 0.000 3.074 57 V HA 0.758 4.847 4.120 -0.051 0.000 0.314 57 V C -1.186 174.694 176.094 -0.357 0.000 1.117 57 V CA -1.049 61.036 62.300 -0.358 0.000 1.014 57 V CB 2.080 33.425 31.823 -0.797 0.000 1.057 57 V HN 0.679 nan 8.190 nan 0.000 0.438 58 D N 1.515 121.745 120.400 -0.283 0.000 2.192 58 D HA 0.478 5.087 4.640 -0.051 0.000 0.246 58 D C 0.971 177.080 176.300 -0.318 0.000 1.042 58 D CA 0.284 54.149 54.000 -0.225 0.000 0.847 58 D CB 2.066 42.834 40.800 -0.052 0.000 1.186 58 D HN 0.972 nan 8.370 nan 0.000 0.461 59 T N -0.925 113.448 114.554 -0.302 0.000 3.144 59 T HA 0.427 4.746 4.350 -0.051 0.000 0.249 59 T C 1.027 175.551 174.700 -0.293 0.000 1.089 59 T CA 0.318 62.342 62.100 -0.125 0.000 0.989 59 T CB -0.029 68.903 68.868 0.106 0.000 0.992 59 T HN 0.647 nan 8.240 nan 0.000 0.540 60 G N 1.754 110.050 108.800 -0.840 0.000 2.508 60 G HA2 -0.195 3.735 3.960 -0.051 0.000 0.220 60 G HA3 -0.195 3.735 3.960 -0.051 0.000 0.220 60 G C 0.345 174.793 174.900 -0.754 0.000 1.287 60 G CA -0.299 43.791 45.100 -1.682 0.000 0.916 60 G HN 0.178 nan 8.290 nan 0.000 0.574 61 I N 0.399 120.657 120.570 -0.520 0.000 2.286 61 I HA 0.092 4.231 4.170 -0.051 0.000 0.248 61 I C 1.502 177.394 176.117 -0.374 0.000 1.115 61 I CA 1.236 62.335 61.300 -0.335 0.000 1.392 61 I CB -1.041 36.795 38.000 -0.273 0.000 1.065 61 I HN 0.224 nan 8.210 nan 0.000 0.418 62 F N 1.454 121.316 119.950 -0.147 0.000 2.424 62 F HA 0.140 4.636 4.527 -0.052 0.000 0.356 62 F C 1.427 177.144 175.800 -0.138 0.000 1.110 62 F CA -0.217 57.717 58.000 -0.110 0.000 1.161 62 F CB 0.752 39.743 39.000 -0.016 0.000 1.115 62 F HN -0.078 nan 8.300 nan 0.000 0.507 63 T N -0.608 113.882 114.554 -0.106 0.000 3.200 63 T HA 0.604 4.923 4.350 -0.051 0.000 0.284 63 T C 0.297 174.700 174.700 -0.496 0.000 1.009 63 T CA -0.144 61.852 62.100 -0.172 0.000 0.907 63 T CB -0.098 68.699 68.868 -0.118 0.000 1.120 63 T HN 0.751 nan 8.240 nan 0.000 0.534 64 G N 0.459 108.789 108.800 -0.784 0.000 2.600 64 G HA2 0.564 4.493 3.960 -0.051 0.000 0.293 64 G HA3 0.564 4.493 3.960 -0.051 0.000 0.293 64 G C -1.286 173.226 174.900 -0.647 0.000 1.408 64 G CA -1.263 43.258 45.100 -0.964 0.000 0.782 64 G HN 0.272 nan 8.290 nan 0.000 0.482 65 R N -0.533 119.854 120.500 -0.188 0.000 2.774 65 R HA 0.456 4.765 4.340 -0.051 0.000 0.269 65 R C -0.057 176.306 176.300 0.105 0.000 1.068 65 R CA 0.130 56.300 56.100 0.116 0.000 1.180 65 R CB 0.870 31.327 30.300 0.262 0.000 1.077 65 R HN 0.321 nan 8.270 nan 0.000 0.513 66 S N 1.792 117.559 115.700 0.112 0.000 2.269 66 S HA 0.238 4.677 4.470 -0.051 0.000 0.194 66 S C -1.705 172.942 174.600 0.078 0.000 1.547 66 S CA -1.722 56.548 58.200 0.116 0.000 1.186 66 S CB 0.697 63.956 63.200 0.098 0.000 1.069 66 S HN 0.445 nan 8.310 nan 0.000 0.473 67 P HA -0.114 nan 4.420 nan 0.000 0.218 67 P C 0.765 178.048 177.300 -0.028 0.000 1.148 67 P CA 0.995 64.104 63.100 0.015 0.000 0.822 67 P CB 0.130 31.817 31.700 -0.021 0.000 0.784 68 K N -0.468 119.928 120.400 -0.008 0.000 2.442 68 K HA -0.059 4.230 4.320 -0.051 0.000 0.198 68 K C 0.775 177.359 176.600 -0.027 0.000 1.042 68 K CA 0.782 57.053 56.287 -0.026 0.000 0.958 68 K CB -0.186 32.322 32.500 0.014 0.000 0.766 68 K HN 0.167 nan 8.250 nan 0.000 0.474 69 D N 0.714 121.125 120.400 0.019 0.000 2.402 69 D HA -0.003 4.606 4.640 -0.051 0.000 0.216 69 D C -0.179 176.198 176.300 0.129 0.000 1.128 69 D CA 0.181 54.264 54.000 0.137 0.000 0.833 69 D CB 0.416 41.286 40.800 0.118 0.000 0.971 69 D HN 0.059 nan 8.370 nan 0.000 0.503 70 K N 0.893 121.241 120.400 -0.087 0.000 2.258 70 K HA 0.249 4.538 4.320 -0.051 0.000 0.284 70 K C -1.283 175.168 176.600 -0.250 0.000 1.051 70 K CA -0.188 56.116 56.287 0.028 0.000 0.923 70 K CB 0.524 33.078 32.500 0.090 0.000 1.046 70 K HN -0.216 nan 8.250 nan 0.000 0.474 71 Y N 3.501 123.986 120.300 0.309 0.000 2.524 71 Y HA 0.431 4.951 4.550 -0.051 0.000 0.347 71 Y C -0.322 175.772 175.900 0.324 0.000 1.005 71 Y CA -1.186 57.073 58.100 0.265 0.000 1.025 71 Y CB 1.691 40.285 38.460 0.223 0.000 1.275 71 Y HN 0.286 nan 8.280 nan 0.000 0.460 72 I N 3.018 123.801 120.570 0.355 0.000 2.436 72 I HA 0.283 4.422 4.170 -0.051 0.000 0.289 72 I C -0.462 175.772 176.117 0.194 0.000 1.010 72 I CA -1.004 60.389 61.300 0.155 0.000 1.098 72 I CB 1.522 39.272 38.000 -0.417 0.000 1.266 72 I HN 0.295 nan 8.210 nan 0.000 0.434 73 V N 6.535 126.495 119.914 0.075 0.000 2.529 73 V HA 0.064 4.153 4.120 -0.051 0.000 0.292 73 V C 0.839 176.971 176.094 0.063 0.000 1.028 73 V CA -0.173 62.135 62.300 0.014 0.000 1.074 73 V CB 0.403 32.118 31.823 -0.179 0.000 0.958 73 V HN 0.665 nan 8.190 nan 0.000 0.481 74 R N 4.313 124.796 120.500 -0.028 0.000 2.196 74 R HA 0.453 4.762 4.340 -0.051 0.000 0.340 74 R C -0.634 175.625 176.300 -0.070 0.000 1.043 74 R CA -0.298 55.720 56.100 -0.135 0.000 0.883 74 R CB 0.414 30.302 30.300 -0.687 0.000 1.078 74 R HN 0.990 nan 8.270 nan 0.000 0.462 75 D N 1.138 121.556 120.400 0.029 0.000 2.895 75 D HA 0.154 4.763 4.640 -0.051 0.000 0.320 75 D C -0.270 176.070 176.300 0.067 0.000 1.249 75 D CA -0.661 53.346 54.000 0.013 0.000 0.997 75 D CB 0.237 41.028 40.800 -0.015 0.000 1.430 75 D HN 0.179 nan 8.370 nan 0.000 0.558 76 D N -1.065 119.367 120.400 0.052 0.000 2.310 76 D HA -0.020 4.589 4.640 -0.051 0.000 0.212 76 D C 1.411 177.779 176.300 0.113 0.000 0.965 76 D CA 1.213 55.258 54.000 0.074 0.000 0.879 76 D CB -0.165 40.663 40.800 0.048 0.000 0.921 76 D HN 0.409 nan 8.370 nan 0.000 0.510 77 T N -0.877 113.750 114.554 0.122 0.000 2.896 77 T HA -0.067 4.252 4.350 -0.051 0.000 0.263 77 T C 1.994 176.858 174.700 0.273 0.000 1.050 77 T CA 1.660 63.860 62.100 0.166 0.000 1.140 77 T CB -0.052 68.899 68.868 0.137 0.000 0.877 77 T HN 0.308 nan 8.240 nan 0.000 0.457 78 T N -0.323 114.409 114.554 0.296 0.000 3.014 78 T HA 0.225 4.544 4.350 -0.051 0.000 0.250 78 T C 1.815 176.874 174.700 0.599 0.000 1.060 78 T CA -0.097 62.262 62.100 0.431 0.000 1.040 78 T CB 0.069 69.116 68.868 0.298 0.000 0.971 78 T HN 0.168 nan 8.240 nan 0.000 0.497 79 R N 1.564 122.349 120.500 0.474 0.000 2.096 79 R HA -0.140 4.169 4.340 -0.051 0.000 0.240 79 R C 1.032 177.670 176.300 0.562 0.000 1.139 79 R CA 2.175 58.566 56.100 0.486 0.000 0.952 79 R CB -0.261 30.155 30.300 0.192 0.000 0.854 79 R HN 0.300 nan 8.270 nan 0.000 0.436 80 D N -1.579 119.044 120.400 0.371 0.000 2.349 80 D HA 0.012 4.622 4.640 -0.051 0.000 0.214 80 D C 1.017 177.476 176.300 0.264 0.000 1.063 80 D CA 0.961 55.133 54.000 0.286 0.000 0.847 80 D CB 1.010 41.919 40.800 0.182 0.000 0.933 80 D HN 0.455 nan 8.370 nan 0.000 0.513 81 T N -2.790 111.952 114.554 0.313 0.000 2.964 81 T HA 0.152 4.472 4.350 -0.051 0.000 0.249 81 T C 0.714 175.537 174.700 0.205 0.000 1.000 81 T CA -0.398 61.848 62.100 0.244 0.000 0.992 81 T CB 0.041 69.060 68.868 0.251 0.000 1.087 81 T HN -0.155 nan 8.240 nan 0.000 0.489 82 F N 1.847 121.782 119.950 -0.024 0.000 2.459 82 F HA 0.398 4.895 4.527 -0.050 0.000 0.346 82 F C 0.075 175.620 175.800 -0.424 0.000 1.128 82 F CA -1.292 56.420 58.000 -0.479 0.000 1.268 82 F CB 0.546 38.712 39.000 -1.389 0.000 1.161 82 F HN 0.244 nan 8.300 nan 0.000 0.583 83 W N 7.455 128.527 121.300 -0.381 0.000 2.365 83 W HA 0.260 4.890 4.660 -0.050 0.000 0.371 83 W C -1.322 175.167 176.519 -0.050 0.000 1.006 83 W CA -1.735 55.534 57.345 -0.127 0.000 1.528 83 W CB -0.460 28.947 29.460 -0.089 0.000 1.497 83 W HN 0.391 nan 8.180 nan 0.000 0.367 84 W N 4.062 125.472 121.300 0.183 0.000 2.218 84 W HA 0.375 5.005 4.660 -0.051 0.000 0.326 84 W C 1.455 177.865 176.519 -0.182 0.000 1.276 84 W CA -0.103 57.258 57.345 0.026 0.000 1.210 84 W CB 0.764 30.269 29.460 0.075 0.000 1.143 84 W HN 0.497 nan 8.180 nan 0.000 0.563 85 A N 1.647 124.527 122.820 0.100 0.000 2.067 85 A HA -0.210 4.079 4.320 -0.051 0.000 0.219 85 A C 1.533 179.109 177.584 -0.013 0.000 1.158 85 A CA 1.876 53.863 52.037 -0.084 0.000 0.661 85 A CB -0.485 18.478 19.000 -0.062 0.000 0.801 85 A HN 0.711 nan 8.150 nan 0.000 0.452 86 D N -1.834 118.613 120.400 0.078 0.000 2.395 86 D HA 0.184 4.793 4.640 -0.051 0.000 0.213 86 D C 1.085 177.426 176.300 0.068 0.000 1.110 86 D CA 0.858 54.886 54.000 0.047 0.000 0.835 86 D CB -0.254 40.558 40.800 0.019 0.000 0.965 86 D HN 0.333 nan 8.370 nan 0.000 0.505 87 K N 0.677 121.155 120.400 0.130 0.000 2.404 87 K HA 0.454 4.743 4.320 -0.051 0.000 0.194 87 K C 1.540 178.223 176.600 0.138 0.000 1.023 87 K CA 0.322 56.706 56.287 0.162 0.000 1.094 87 K CB -0.858 31.817 32.500 0.292 0.000 0.841 87 K HN 0.412 nan 8.250 nan 0.000 0.523 88 G N -1.507 107.354 108.800 0.103 0.000 2.176 88 G HA2 0.002 3.931 3.960 -0.051 0.000 0.252 88 G HA3 0.002 3.931 3.960 -0.051 0.000 0.252 88 G C 0.634 175.613 174.900 0.132 0.000 1.024 88 G CA 0.952 46.105 45.100 0.087 0.000 0.755 88 G HN 1.385 nan 8.290 nan 0.000 0.507 89 K N -0.434 120.098 120.400 0.219 0.000 2.618 89 K HA 0.798 5.087 4.320 -0.051 0.000 0.207 89 K C 1.507 178.395 176.600 0.480 0.000 1.058 89 K CA 1.091 57.604 56.287 0.376 0.000 1.086 89 K CB 0.309 33.146 32.500 0.562 0.000 0.827 89 K HN 2.433 nan 8.250 nan 0.000 0.481 90 G N 0.436 109.370 108.800 0.224 0.000 2.617 90 G HA2 0.028 3.957 3.960 -0.051 0.000 0.686 90 G HA3 0.028 3.957 3.960 -0.051 0.000 0.686 90 G C -0.764 174.134 174.900 -0.003 0.000 1.214 90 G CA -0.463 44.732 45.100 0.158 0.000 0.796 90 G HN 0.682 nan 8.290 nan 0.000 0.654 91 K N 0.653 121.020 120.400 -0.056 0.000 2.412 91 K HA 0.504 4.793 4.320 -0.051 0.000 0.281 91 K C 0.683 177.079 176.600 -0.341 0.000 1.027 91 K CA 0.659 56.851 56.287 -0.158 0.000 0.989 91 K CB 0.120 32.567 32.500 -0.088 0.000 0.935 91 K HN 1.152 nan 8.250 nan 0.000 0.475 92 N N 0.809 119.217 118.700 -0.487 0.000 3.039 92 N HA 0.294 5.003 4.740 -0.051 0.000 0.257 92 N C -1.088 174.203 175.510 -0.364 0.000 1.497 92 N CA -0.776 51.914 53.050 -0.601 0.000 0.861 92 N CB 0.923 38.602 38.487 -1.347 0.000 1.479 92 N HN 0.310 nan 8.380 nan 0.000 0.547 93 D N -1.010 119.214 120.400 -0.293 0.000 2.363 93 D HA 0.092 4.701 4.640 -0.051 0.000 0.214 93 D C -0.592 175.613 176.300 -0.158 0.000 1.093 93 D CA 0.184 54.067 54.000 -0.196 0.000 0.837 93 D CB -0.501 40.206 40.800 -0.154 0.000 0.948 93 D HN 0.522 nan 8.370 nan 0.000 0.507 94 N N 1.557 120.165 118.700 -0.153 0.000 2.971 94 N HA 0.040 4.749 4.740 -0.051 0.000 0.294 94 N C -0.244 175.328 175.510 0.103 0.000 1.210 94 N CA 0.103 53.135 53.050 -0.030 0.000 1.157 94 N CB 0.361 38.851 38.487 0.006 0.000 1.450 94 N HN -0.093 nan 8.380 nan 0.000 0.527 95 K N 2.213 122.631 120.400 0.029 0.000 2.249 95 K HA 0.223 4.512 4.320 -0.051 0.000 0.280 95 K C -2.242 174.550 176.600 0.320 0.000 1.033 95 K CA -1.657 54.692 56.287 0.104 0.000 0.946 95 K CB 0.753 33.167 32.500 -0.142 0.000 1.005 95 K HN 0.189 nan 8.250 nan 0.000 0.469 96 P HA 0.095 nan 4.420 nan 0.000 0.279 96 P C -1.141 176.250 177.300 0.152 0.000 1.239 96 P CA -0.468 62.675 63.100 0.073 0.000 0.789 96 P CB 0.844 32.354 31.700 -0.317 0.000 0.933 97 L N 2.832 124.126 121.223 0.119 0.000 2.362 97 L HA 0.446 4.755 4.340 -0.051 0.000 0.271 97 L C 0.086 176.969 176.870 0.022 0.000 1.002 97 L CA -0.447 54.449 54.840 0.094 0.000 0.818 97 L CB 1.925 44.093 42.059 0.182 0.000 1.298 97 L HN 0.458 nan 8.230 nan 0.000 0.420 98 S N 3.474 119.180 115.700 0.010 0.000 2.580 98 S HA 0.426 4.865 4.470 -0.051 0.000 0.274 98 S C -2.014 172.617 174.600 0.053 0.000 1.329 98 S CA -0.793 57.409 58.200 0.004 0.000 1.036 98 S CB 0.863 64.063 63.200 0.000 0.000 0.919 98 S HN 0.623 nan 8.310 nan 0.000 0.515 99 P HA -0.084 nan 4.420 nan 0.000 0.218 99 P C 0.956 178.321 177.300 0.108 0.000 1.148 99 P CA 1.203 64.338 63.100 0.060 0.000 0.822 99 P CB 0.036 31.738 31.700 0.003 0.000 0.784 100 E N -1.263 118.967 120.200 0.051 0.000 2.072 100 E HA -0.105 4.214 4.350 -0.051 0.000 0.191 100 E C 1.984 178.607 176.600 0.037 0.000 0.985 100 E CA 1.516 57.924 56.400 0.013 0.000 0.801 100 E CB -1.368 28.343 29.700 0.019 0.000 0.750 100 E HN 0.199 nan 8.360 nan 0.000 0.452 101 T N 0.784 115.395 114.554 0.096 0.000 2.821 101 T HA -0.159 4.160 4.350 -0.051 0.000 0.267 101 T C 1.287 176.013 174.700 0.043 0.000 1.046 101 T CA 1.001 63.162 62.100 0.100 0.000 1.139 101 T CB -0.364 68.513 68.868 0.015 0.000 0.871 101 T HN 0.407 nan 8.240 nan 0.000 0.454 102 W N 2.241 123.487 121.300 -0.089 0.000 2.318 102 W HA -0.207 4.422 4.660 -0.051 0.000 0.313 102 W C 1.738 178.185 176.519 -0.119 0.000 1.221 102 W CA 1.273 58.556 57.345 -0.104 0.000 1.266 102 W CB -0.307 29.113 29.460 -0.066 0.000 1.150 102 W HN 0.221 nan 8.180 nan 0.000 0.496 103 Q N -0.090 119.670 119.800 -0.066 0.000 2.124 103 Q HA -0.218 4.091 4.340 -0.051 0.000 0.202 103 Q C 1.913 177.721 176.000 -0.320 0.000 0.977 103 Q CA 2.017 57.687 55.803 -0.222 0.000 0.850 103 Q CB -1.121 27.530 28.738 -0.144 0.000 0.901 103 Q HN 0.631 nan 8.270 nan 0.000 0.429 104 H N 0.246 119.199 119.070 -0.195 0.000 2.321 104 H HA -0.051 4.475 4.556 -0.051 0.000 0.300 104 H C 2.212 177.347 175.328 -0.323 0.000 1.087 104 H CA 1.207 57.129 56.048 -0.209 0.000 1.319 104 H CB 0.020 29.682 29.762 -0.167 0.000 1.379 104 H HN 0.094 nan 8.280 nan 0.000 0.501 105 L N 0.402 121.404 121.223 -0.368 0.000 2.093 105 L HA -0.169 4.140 4.340 -0.051 0.000 0.208 105 L C 2.482 179.026 176.870 -0.543 0.000 1.085 105 L CA 1.223 55.666 54.840 -0.662 0.000 0.755 105 L CB -0.325 41.152 42.059 -0.970 0.000 0.904 105 L HN 0.228 nan 8.230 nan 0.000 0.435 106 K N 0.455 120.465 120.400 -0.651 0.000 2.097 106 K HA -0.130 4.159 4.320 -0.051 0.000 0.205 106 K C 2.075 178.517 176.600 -0.263 0.000 1.050 106 K CA 1.271 57.238 56.287 -0.533 0.000 0.938 106 K CB -0.220 31.904 32.500 -0.628 0.000 0.718 106 K HN 0.325 nan 8.250 nan 0.000 0.442 107 G N 1.410 110.083 108.800 -0.212 0.000 2.418 107 G HA2 -0.228 3.701 3.960 -0.051 0.000 0.217 107 G HA3 -0.228 3.701 3.960 -0.051 0.000 0.217 107 G C 1.480 176.338 174.900 -0.070 0.000 1.158 107 G CA 0.683 45.718 45.100 -0.109 0.000 0.771 107 G HN 0.190 nan 8.290 nan 0.000 0.545 108 L N 0.104 121.283 121.223 -0.073 0.000 1.989 108 L HA -0.121 4.188 4.340 -0.051 0.000 0.211 108 L C 3.020 179.901 176.870 0.019 0.000 1.071 108 L CA 0.820 55.660 54.840 -0.000 0.000 0.749 108 L CB -0.635 41.455 42.059 0.052 0.000 0.890 108 L HN 0.105 nan 8.230 nan 0.000 0.431 109 V N -0.270 119.650 119.914 0.011 0.000 2.307 109 V HA -0.257 3.832 4.120 -0.051 0.000 0.245 109 V C 2.753 178.827 176.094 -0.033 0.000 1.045 109 V CA 2.282 64.583 62.300 0.000 0.000 1.024 109 V CB -1.033 30.786 31.823 -0.005 0.000 0.651 109 V HN 0.688 nan 8.190 nan 0.000 0.449 110 T N -1.126 113.399 114.554 -0.048 0.000 2.788 110 T HA -0.220 4.100 4.350 -0.051 0.000 0.268 110 T C 1.969 176.658 174.700 -0.018 0.000 1.044 110 T CA 1.301 63.383 62.100 -0.029 0.000 1.139 110 T CB -0.374 68.479 68.868 -0.025 0.000 0.867 110 T HN 0.403 nan 8.240 nan 0.000 0.454 111 R N 0.682 121.170 120.500 -0.019 0.000 2.092 111 R HA -0.038 4.271 4.340 -0.051 0.000 0.231 111 R C 2.772 179.066 176.300 -0.011 0.000 1.119 111 R CA 1.482 57.575 56.100 -0.011 0.000 0.970 111 R CB -0.384 29.911 30.300 -0.007 0.000 0.864 111 R HN 0.407 nan 8.270 nan 0.000 0.440 112 Q N 1.281 121.073 119.800 -0.014 0.000 2.096 112 Q HA -0.103 4.206 4.340 -0.051 0.000 0.204 112 Q C 1.747 177.727 176.000 -0.034 0.000 0.982 112 Q CA 1.611 57.400 55.803 -0.023 0.000 0.850 112 Q CB -0.175 28.543 28.738 -0.033 0.000 0.901 112 Q HN 0.356 nan 8.270 nan 0.000 0.422 113 L N -0.022 121.180 121.223 -0.035 0.000 2.492 113 L HA 0.132 4.441 4.340 -0.051 0.000 0.223 113 L C 0.563 177.421 176.870 -0.020 0.000 1.132 113 L CA -0.190 54.629 54.840 -0.034 0.000 0.850 113 L CB -0.080 41.961 42.059 -0.031 0.000 0.966 113 L HN -0.051 nan 8.230 nan 0.000 0.454 114 S N 0.226 115.919 115.700 -0.013 0.000 2.562 114 S HA 0.319 4.758 4.470 -0.051 0.000 0.281 114 S C 1.199 175.794 174.600 -0.008 0.000 1.333 114 S CA 0.365 58.561 58.200 -0.006 0.000 1.052 114 S CB 1.006 64.204 63.200 -0.004 0.000 0.884 114 S HN 0.550 nan 8.310 nan 0.000 0.506 115 G N 1.848 110.647 108.800 -0.003 0.000 2.153 115 G HA2 -0.215 3.714 3.960 -0.051 0.000 0.252 115 G HA3 -0.215 3.714 3.960 -0.051 0.000 0.252 115 G C -0.117 174.777 174.900 -0.009 0.000 0.994 115 G CA 0.157 45.256 45.100 -0.002 0.000 0.698 115 G HN 0.485 nan 8.290 nan 0.000 0.521 116 K N -0.516 119.874 120.400 -0.018 0.000 2.295 116 K HA 0.531 4.821 4.320 -0.051 0.000 0.239 116 K C 0.236 176.805 176.600 -0.052 0.000 0.991 116 K CA -1.212 55.055 56.287 -0.034 0.000 0.845 116 K CB 1.134 33.607 32.500 -0.044 0.000 1.197 116 K HN 0.158 nan 8.250 nan 0.000 0.441 117 R N 2.391 122.842 120.500 -0.081 0.000 2.347 117 R HA 0.239 4.548 4.340 -0.051 0.000 0.304 117 R C -0.789 175.360 176.300 -0.252 0.000 1.072 117 R CA -0.002 56.003 56.100 -0.159 0.000 0.980 117 R CB -0.360 29.832 30.300 -0.180 0.000 0.986 117 R HN 0.528 nan 8.270 nan 0.000 0.448 118 L N 5.430 126.492 121.223 -0.269 0.000 2.346 118 L HA 0.476 4.785 4.340 -0.051 0.000 0.274 118 L C -0.569 176.076 176.870 -0.375 0.000 1.007 118 L CA -0.957 53.738 54.840 -0.242 0.000 0.818 118 L CB 1.487 43.500 42.059 -0.077 0.000 1.284 118 L HN 0.448 nan 8.230 nan 0.000 0.424 119 F N 1.766 121.707 119.950 -0.016 0.000 2.408 119 F HA 0.460 4.956 4.527 -0.051 0.000 0.344 119 F C 0.154 175.952 175.800 -0.004 0.000 1.112 119 F CA -0.681 57.307 58.000 -0.020 0.000 1.096 119 F CB 1.582 40.554 39.000 -0.047 0.000 1.129 119 F HN -0.029 nan 8.300 nan 0.000 0.486 120 V N 4.502 124.512 119.914 0.160 0.000 2.407 120 V HA 0.442 4.531 4.120 -0.051 0.000 0.291 120 V C -0.656 175.426 176.094 -0.020 0.000 1.018 120 V CA -0.763 61.616 62.300 0.132 0.000 0.842 120 V CB 1.695 33.663 31.823 0.243 0.000 0.996 120 V HN 0.499 nan 8.190 nan 0.000 0.426 121 V N 4.001 123.912 119.914 -0.005 0.000 2.378 121 V HA 0.461 4.550 4.120 -0.051 0.000 0.288 121 V C -0.572 175.472 176.094 -0.083 0.000 1.016 121 V CA -0.638 61.583 62.300 -0.131 0.000 0.840 121 V CB 1.806 33.562 31.823 -0.113 0.000 0.994 121 V HN 0.777 nan 8.190 nan 0.000 0.431 122 D N 3.902 124.086 120.400 -0.359 0.000 2.210 122 D HA 0.803 5.412 4.640 -0.051 0.000 0.249 122 D C 0.031 176.019 176.300 -0.519 0.000 1.078 122 D CA 0.302 53.935 54.000 -0.612 0.000 0.875 122 D CB 2.121 42.132 40.800 -1.315 0.000 1.175 122 D HN 0.805 nan 8.370 nan 0.000 0.440 123 A N 1.528 124.191 122.820 -0.263 0.000 2.599 123 A HA 0.676 4.965 4.320 -0.051 0.000 0.290 123 A C -1.643 175.956 177.584 0.025 0.000 1.101 123 A CA -0.736 51.241 52.037 -0.100 0.000 0.674 123 A CB 0.875 19.959 19.000 0.140 0.000 1.277 123 A HN 0.306 nan 8.150 nan 0.000 0.419 124 F N -0.361 119.825 119.950 0.394 0.000 2.458 124 F HA 0.612 5.108 4.527 -0.051 0.000 0.330 124 F C 0.470 176.526 175.800 0.427 0.000 1.082 124 F CA -0.929 57.288 58.000 0.361 0.000 0.995 124 F CB 1.899 41.068 39.000 0.282 0.000 1.170 124 F HN 0.579 nan 8.300 nan 0.000 0.478 125 C N 2.817 122.462 119.300 0.574 0.000 2.291 125 C HA 0.833 5.263 4.460 -0.051 0.000 0.322 125 C C -0.057 175.101 174.990 0.279 0.000 1.205 125 C CA -0.017 59.288 59.018 0.479 0.000 1.495 125 C CB -0.876 27.134 27.740 0.450 0.000 2.127 125 C HN 1.163 nan 8.230 nan 0.000 0.452 126 G N 4.447 113.448 108.800 0.335 0.000 3.187 126 G HA2 0.363 4.292 3.960 -0.051 0.000 0.682 126 G HA3 0.363 4.292 3.960 -0.051 0.000 0.682 126 G C 0.228 175.320 174.900 0.320 0.000 1.266 126 G CA -0.211 45.123 45.100 0.390 0.000 0.902 126 G HN 1.593 nan 8.290 nan 0.000 0.589 127 A N 1.931 125.000 122.820 0.415 0.000 2.066 127 A HA 0.195 4.484 4.320 -0.051 0.000 0.218 127 A C 1.096 178.685 177.584 0.009 0.000 1.157 127 A CA 1.342 53.508 52.037 0.214 0.000 0.670 127 A CB -0.147 19.019 19.000 0.276 0.000 0.804 127 A HN 0.738 nan 8.150 nan 0.000 0.453 128 N N 0.130 118.757 118.700 -0.122 0.000 2.426 128 N HA 0.310 5.019 4.740 -0.051 0.000 0.275 128 N C -2.255 173.132 175.510 -0.205 0.000 1.019 128 N CA -1.719 51.178 53.050 -0.255 0.000 0.941 128 N CB 1.421 39.592 38.487 -0.526 0.000 1.123 128 N HN -0.068 nan 8.380 nan 0.000 0.486 129 P HA -0.223 nan 4.420 nan 0.000 0.217 129 P C 0.774 177.991 177.300 -0.138 0.000 1.148 129 P CA 1.183 64.164 63.100 -0.199 0.000 0.828 129 P CB 0.137 31.737 31.700 -0.166 0.000 0.783 130 D N -1.364 118.961 120.400 -0.125 0.000 2.264 130 D HA -0.103 4.507 4.640 -0.051 0.000 0.208 130 D C 1.217 177.481 176.300 -0.060 0.000 0.966 130 D CA 1.889 55.838 54.000 -0.085 0.000 0.864 130 D CB -1.229 39.524 40.800 -0.078 0.000 0.933 130 D HN 0.255 nan 8.370 nan 0.000 0.499 131 T N -3.253 111.259 114.554 -0.070 0.000 3.058 131 T HA 0.137 4.457 4.350 -0.051 0.000 0.278 131 T C 0.858 175.567 174.700 0.016 0.000 0.974 131 T CA -0.780 61.315 62.100 -0.009 0.000 0.893 131 T CB 0.146 69.037 68.868 0.038 0.000 1.138 131 T HN 0.271 nan 8.240 nan 0.000 0.529 132 R N 1.531 122.027 120.500 -0.006 0.000 2.594 132 R HA 0.537 4.846 4.340 -0.051 0.000 0.272 132 R C -0.529 175.826 176.300 0.092 0.000 1.074 132 R CA -0.652 55.477 56.100 0.050 0.000 1.105 132 R CB 0.381 30.688 30.300 0.011 0.000 1.008 132 R HN 0.222 nan 8.270 nan 0.000 0.472 133 L N 1.876 123.184 121.223 0.143 0.000 2.326 133 L HA 0.179 4.488 4.340 -0.051 0.000 0.278 133 L C 0.013 177.059 176.870 0.294 0.000 1.092 133 L CA -0.414 54.529 54.840 0.172 0.000 0.810 133 L CB 1.760 43.891 42.059 0.121 0.000 1.153 133 L HN 0.735 nan 8.230 nan 0.000 0.439 134 S N 2.409 118.234 115.700 0.208 0.000 2.415 134 S HA 0.374 4.813 4.470 -0.051 0.000 0.313 134 S C -0.186 174.516 174.600 0.170 0.000 1.067 134 S CA -0.555 57.721 58.200 0.125 0.000 1.099 134 S CB 0.669 63.645 63.200 -0.374 0.000 0.991 134 S HN 0.272 nan 8.310 nan 0.000 0.491 135 V N 4.359 124.429 119.914 0.259 0.000 2.435 135 V HA 0.504 4.593 4.120 -0.051 0.000 0.290 135 V C 0.291 176.352 176.094 -0.053 0.000 1.030 135 V CA -0.925 61.352 62.300 -0.038 0.000 0.881 135 V CB 1.457 33.010 31.823 -0.451 0.000 0.983 135 V HN 0.700 nan 8.190 nan 0.000 0.445 136 R N 3.679 124.093 120.500 -0.143 0.000 2.265 136 R HA 0.554 4.863 4.340 -0.051 0.000 0.328 136 R C -1.617 174.511 176.300 -0.287 0.000 0.969 136 R CA -0.388 55.659 56.100 -0.087 0.000 0.832 136 R CB 0.685 31.024 30.300 0.065 0.000 1.139 136 R HN 0.541 nan 8.270 nan 0.000 0.457 137 F N 5.430 125.331 119.950 -0.082 0.000 2.421 137 F HA 0.484 4.980 4.527 -0.052 0.000 0.337 137 F C 0.186 175.955 175.800 -0.051 0.000 1.105 137 F CA -0.695 57.252 58.000 -0.090 0.000 1.049 137 F CB 1.442 40.365 39.000 -0.129 0.000 1.139 137 F HN 0.253 nan 8.300 nan 0.000 0.479 138 I N 2.341 122.979 120.570 0.113 0.000 2.447 138 I HA 0.471 4.610 4.170 -0.051 0.000 0.287 138 I C -0.312 175.833 176.117 0.046 0.000 1.023 138 I CA -0.365 60.980 61.300 0.074 0.000 1.083 138 I CB 2.250 40.266 38.000 0.027 0.000 1.245 138 I HN 0.557 nan 8.210 nan 0.000 0.434 139 T N 3.051 117.646 114.554 0.068 0.000 2.868 139 T HA 0.290 4.609 4.350 -0.051 0.000 0.306 139 T C -0.043 174.708 174.700 0.085 0.000 1.224 139 T CA -0.493 61.614 62.100 0.012 0.000 1.012 139 T CB 1.786 70.625 68.868 -0.048 0.000 1.221 139 T HN 0.816 nan 8.240 nan 0.000 0.499 140 E N 1.506 121.698 120.200 -0.013 0.000 2.501 140 E HA 0.402 4.721 4.350 -0.051 0.000 0.200 140 E C -0.455 176.207 176.600 0.104 0.000 1.016 140 E CA -0.327 56.096 56.400 0.038 0.000 0.921 140 E CB 0.590 30.252 29.700 -0.064 0.000 1.034 140 E HN 0.219 nan 8.360 nan 0.000 0.468 141 V N 1.624 121.532 119.914 -0.011 0.000 2.407 141 V HA 0.361 4.450 4.120 -0.051 0.000 0.291 141 V C 1.013 176.913 176.094 -0.324 0.000 1.018 141 V CA -0.182 62.007 62.300 -0.184 0.000 0.842 141 V CB 1.301 32.789 31.823 -0.559 0.000 0.996 141 V HN 0.333 nan 8.190 nan 0.000 0.426 142 A N 6.141 128.775 122.820 -0.310 0.000 1.908 142 A HA -0.153 4.136 4.320 -0.051 0.000 0.218 142 A C 1.805 179.202 177.584 -0.312 0.000 1.181 142 A CA 2.190 53.777 52.037 -0.749 0.000 0.627 142 A CB -0.437 18.348 19.000 -0.359 0.000 0.818 142 A HN 1.054 nan 8.150 nan 0.000 0.445 143 W N -0.270 120.996 121.300 -0.056 0.000 2.465 143 W HA -0.113 4.516 4.660 -0.052 0.000 0.268 143 W C 1.463 178.006 176.519 0.039 0.000 1.242 143 W CA 0.866 58.242 57.345 0.050 0.000 1.248 143 W CB -0.694 28.823 29.460 0.095 0.000 1.118 143 W HN 0.433 nan 8.180 nan 0.000 0.587 144 Q N 1.236 120.813 119.800 -0.371 0.000 2.079 144 Q HA -0.103 4.206 4.340 -0.051 0.000 0.200 144 Q C 2.788 178.731 176.000 -0.095 0.000 0.974 144 Q CA 2.007 57.620 55.803 -0.316 0.000 0.840 144 Q CB -0.428 27.970 28.738 -0.567 0.000 0.898 144 Q HN 0.345 nan 8.270 nan 0.000 0.430 145 A N 0.457 123.158 122.820 -0.198 0.000 1.902 145 A HA -0.249 4.040 4.320 -0.051 0.000 0.217 145 A C 1.765 179.311 177.584 -0.063 0.000 1.181 145 A CA 1.707 53.634 52.037 -0.183 0.000 0.623 145 A CB -0.888 17.886 19.000 -0.377 0.000 0.818 145 A HN 0.510 nan 8.150 nan 0.000 0.443 146 H N -2.435 116.577 119.070 -0.097 0.000 2.321 146 H HA -0.183 4.342 4.556 -0.051 0.000 0.300 146 H C 1.937 177.303 175.328 0.063 0.000 1.087 146 H CA 1.589 57.644 56.048 0.011 0.000 1.319 146 H CB -0.207 29.628 29.762 0.122 0.000 1.379 146 H HN 0.506 nan 8.280 nan 0.000 0.501 147 F N 0.786 120.769 119.950 0.054 0.000 2.091 147 F HA -0.250 4.246 4.527 -0.052 0.000 0.299 147 F C 2.546 178.280 175.800 -0.109 0.000 1.103 147 F CA 1.690 59.651 58.000 -0.065 0.000 1.228 147 F CB -0.637 38.349 39.000 -0.023 0.000 0.984 147 F HN 0.125 nan 8.300 nan 0.000 0.477 148 V N 0.347 120.251 119.914 -0.017 0.000 2.427 148 V HA -0.244 3.846 4.120 -0.051 0.000 0.248 148 V C 2.408 178.385 176.094 -0.194 0.000 1.051 148 V CA 2.365 64.524 62.300 -0.235 0.000 1.048 148 V CB -0.642 30.723 31.823 -0.763 0.000 0.666 148 V HN 0.481 nan 8.190 nan 0.000 0.456 149 K N -0.053 120.257 120.400 -0.150 0.000 2.063 149 K HA -0.219 4.070 4.320 -0.051 0.000 0.208 149 K C 2.001 178.589 176.600 -0.021 0.000 1.048 149 K CA 2.070 58.282 56.287 -0.125 0.000 0.928 149 K CB -0.195 32.158 32.500 -0.245 0.000 0.713 149 K HN 0.541 nan 8.250 nan 0.000 0.442 150 N N 0.033 118.725 118.700 -0.013 0.000 2.142 150 N HA -0.103 4.606 4.740 -0.051 0.000 0.186 150 N C 1.578 176.928 175.510 -0.267 0.000 1.023 150 N CA 1.240 54.236 53.050 -0.089 0.000 0.852 150 N CB -0.046 38.316 38.487 -0.209 0.000 0.998 150 N HN 0.198 nan 8.380 nan 0.000 0.424 151 M N -0.734 118.600 119.600 -0.445 0.000 2.435 151 M HA 0.173 4.622 4.480 -0.051 0.000 0.265 151 M C 0.083 176.046 176.300 -0.561 0.000 1.104 151 M CA 0.300 55.222 55.300 -0.630 0.000 1.140 151 M CB -0.510 31.471 32.600 -1.031 0.000 1.372 151 M HN -0.119 nan 8.290 nan 0.000 0.456 152 F N -0.192 119.631 119.950 -0.212 0.000 2.410 152 F HA 0.443 4.939 4.527 -0.051 0.000 0.324 152 F C 0.734 176.552 175.800 0.030 0.000 1.093 152 F CA -1.028 56.948 58.000 -0.040 0.000 1.028 152 F CB 0.484 39.494 39.000 0.017 0.000 1.309 152 F HN -0.234 nan 8.300 nan 0.000 0.499 153 I N 1.754 122.530 120.570 0.345 0.000 2.416 153 I HA 0.198 4.337 4.170 -0.051 0.000 0.288 153 I C -0.112 176.170 176.117 0.275 0.000 1.051 153 I CA -0.233 61.251 61.300 0.308 0.000 1.375 153 I CB 0.558 38.801 38.000 0.404 0.000 1.407 153 I HN 0.339 nan 8.210 nan 0.000 0.516 154 R N 7.126 127.748 120.500 0.203 0.000 2.216 154 R HA 0.317 4.626 4.340 -0.051 0.000 0.332 154 R C -2.307 174.086 176.300 0.154 0.000 1.056 154 R CA -1.533 54.635 56.100 0.114 0.000 0.901 154 R CB 0.169 30.533 30.300 0.106 0.000 1.039 154 R HN 0.319 nan 8.270 nan 0.000 0.456 155 P HA -0.019 nan 4.420 nan 0.000 0.272 155 P C -0.290 177.104 177.300 0.157 0.000 1.223 155 P CA -0.275 62.944 63.100 0.199 0.000 0.784 155 P CB 0.865 32.569 31.700 0.006 0.000 0.923 156 S N 0.652 116.479 115.700 0.211 0.000 2.608 156 S HA 0.073 4.512 4.470 -0.051 0.000 0.261 156 S C 0.824 175.499 174.600 0.124 0.000 1.314 156 S CA -0.255 58.029 58.200 0.141 0.000 0.992 156 S CB 0.304 63.587 63.200 0.138 0.000 0.935 156 S HN 0.348 nan 8.310 nan 0.000 0.564 157 D N 0.735 121.190 120.400 0.092 0.000 2.149 157 D HA -0.100 4.509 4.640 -0.051 0.000 0.198 157 D C 1.881 178.247 176.300 0.109 0.000 0.990 157 D CA 1.245 55.298 54.000 0.088 0.000 0.839 157 D CB -0.224 40.616 40.800 0.066 0.000 0.948 157 D HN 0.615 nan 8.370 nan 0.000 0.460 158 E N 0.841 121.107 120.200 0.111 0.000 2.077 158 E HA -0.154 4.165 4.350 -0.051 0.000 0.193 158 E C 2.039 178.738 176.600 0.164 0.000 0.989 158 E CA 0.697 57.167 56.400 0.117 0.000 0.800 158 E CB -0.140 29.618 29.700 0.097 0.000 0.746 158 E HN 0.507 nan 8.360 nan 0.000 0.452 159 E N 0.528 120.858 120.200 0.218 0.000 2.110 159 E HA -0.110 4.209 4.350 -0.051 0.000 0.193 159 E C 2.306 179.126 176.600 0.367 0.000 0.988 159 E CA 0.512 57.117 56.400 0.342 0.000 0.804 159 E CB -0.064 29.942 29.700 0.510 0.000 0.745 159 E HN 0.185 nan 8.360 nan 0.000 0.458 160 L N 0.457 121.831 121.223 0.251 0.000 2.093 160 L HA -0.145 4.164 4.340 -0.051 0.000 0.208 160 L C 2.555 179.562 176.870 0.228 0.000 1.085 160 L CA 0.837 55.806 54.840 0.215 0.000 0.755 160 L CB -0.421 41.715 42.059 0.129 0.000 0.904 160 L HN 0.159 nan 8.230 nan 0.000 0.435 161 A N 0.032 122.956 122.820 0.174 0.000 1.972 161 A HA -0.110 4.179 4.320 -0.051 0.000 0.219 161 A C 2.064 179.733 177.584 0.142 0.000 1.169 161 A CA 1.718 53.834 52.037 0.130 0.000 0.635 161 A CB -0.825 18.233 19.000 0.098 0.000 0.810 161 A HN 0.448 nan 8.150 nan 0.000 0.446 162 G N -2.174 106.734 108.800 0.179 0.000 3.434 162 G HA2 0.353 4.282 3.960 -0.051 0.000 0.258 162 G HA3 0.353 4.282 3.960 -0.051 0.000 0.258 162 G C -0.009 175.007 174.900 0.193 0.000 1.128 162 G CA -0.477 44.716 45.100 0.155 0.000 0.792 162 G HN 0.292 nan 8.290 nan 0.000 0.539 163 F N 2.102 122.115 119.950 0.106 0.000 2.543 163 F HA 0.452 4.948 4.527 -0.051 0.000 0.375 163 F C 0.580 176.437 175.800 0.095 0.000 1.075 163 F CA 0.113 58.182 58.000 0.115 0.000 1.225 163 F CB 0.710 39.767 39.000 0.096 0.000 1.099 163 F HN 0.051 nan 8.300 nan 0.000 0.561 164 K N 7.062 127.296 120.400 -0.276 0.000 2.572 164 K HA 0.507 4.796 4.320 -0.051 0.000 0.244 164 K C -3.042 173.407 176.600 -0.252 0.000 0.965 164 K CA -1.908 54.303 56.287 -0.126 0.000 0.943 164 K CB 0.360 32.819 32.500 -0.067 0.000 1.154 164 K HN 0.389 nan 8.250 nan 0.000 0.447 165 P HA 0.134 nan 4.420 nan 0.000 0.268 165 P C -0.474 176.827 177.300 0.001 0.000 1.204 165 P CA 0.190 63.299 63.100 0.014 0.000 0.768 165 P CB 1.007 32.823 31.700 0.192 0.000 0.842 166 D N 0.906 121.318 120.400 0.020 0.000 2.513 166 D HA 0.225 4.834 4.640 -0.051 0.000 0.222 166 D C -0.592 175.785 176.300 0.129 0.000 1.210 166 D CA -0.112 53.921 54.000 0.055 0.000 0.825 166 D CB -0.371 40.465 40.800 0.061 0.000 1.037 166 D HN 0.175 nan 8.370 nan 0.000 0.506 167 F N 0.629 120.561 119.950 -0.031 0.000 2.615 167 F HA 0.438 4.934 4.527 -0.051 0.000 0.312 167 F C -1.662 174.048 175.800 -0.150 0.000 1.119 167 F CA -1.165 56.800 58.000 -0.058 0.000 0.979 167 F CB 1.813 40.787 39.000 -0.043 0.000 1.266 167 F HN -0.260 nan 8.300 nan 0.000 0.444 168 I N 5.516 126.009 120.570 -0.128 0.000 2.433 168 I HA 0.482 4.621 4.170 -0.051 0.000 0.292 168 I C -0.878 175.176 176.117 -0.105 0.000 1.001 168 I CA -0.985 60.193 61.300 -0.204 0.000 1.119 168 I CB 1.474 39.245 38.000 -0.381 0.000 1.289 168 I HN 0.173 nan 8.210 nan 0.000 0.438 169 V N 6.947 126.735 119.914 -0.209 0.000 2.378 169 V HA 0.448 4.538 4.120 -0.051 0.000 0.288 169 V C 0.107 176.156 176.094 -0.075 0.000 1.016 169 V CA -0.448 61.786 62.300 -0.111 0.000 0.840 169 V CB 1.722 33.433 31.823 -0.187 0.000 0.994 169 V HN 0.602 nan 8.190 nan 0.000 0.431 170 M N 4.818 124.384 119.600 -0.057 0.000 2.072 170 M HA 0.409 4.859 4.480 -0.051 0.000 0.331 170 M C -0.273 175.986 176.300 -0.067 0.000 1.004 170 M CA -0.254 55.007 55.300 -0.065 0.000 0.952 170 M CB 1.264 33.813 32.600 -0.084 0.000 1.511 170 M HN 0.515 nan 8.290 nan 0.000 0.422 171 N N 2.424 121.079 118.700 -0.075 0.000 2.500 171 N HA 0.282 4.992 4.740 -0.051 0.000 0.236 171 N C -0.078 175.317 175.510 -0.193 0.000 1.022 171 N CA 0.075 53.042 53.050 -0.138 0.000 0.935 171 N CB 1.296 39.695 38.487 -0.147 0.000 1.147 171 N HN 0.903 nan 8.380 nan 0.000 0.512 172 G N 2.100 110.773 108.800 -0.211 0.000 4.294 172 G HA2 0.318 4.247 3.960 -0.051 0.000 0.301 172 G HA3 0.318 4.247 3.960 -0.051 0.000 0.301 172 G C 1.172 175.882 174.900 -0.316 0.000 1.321 172 G CA 0.046 45.015 45.100 -0.218 0.000 1.190 172 G HN 0.632 nan 8.290 nan 0.000 0.600 173 A N 1.237 123.797 122.820 -0.433 0.000 1.958 173 A HA -0.134 4.155 4.320 -0.051 0.000 0.221 173 A C 2.171 179.496 177.584 -0.431 0.000 1.178 173 A CA 1.534 53.250 52.037 -0.534 0.000 0.642 173 A CB -0.158 18.299 19.000 -0.904 0.000 0.816 173 A HN 0.425 nan 8.150 nan 0.000 0.453 174 K N -0.886 119.259 120.400 -0.424 0.000 2.486 174 K HA 0.033 4.322 4.320 -0.051 0.000 0.194 174 K C 0.759 177.340 176.600 -0.031 0.000 1.033 174 K CA 0.431 56.624 56.287 -0.156 0.000 1.004 174 K CB -0.504 31.904 32.500 -0.154 0.000 0.798 174 K HN 0.797 nan 8.250 nan 0.000 0.495 175 C N 0.039 119.296 119.300 -0.072 0.000 2.349 175 C HA 0.698 5.128 4.460 -0.051 0.000 0.361 175 C C 0.495 175.498 174.990 0.022 0.000 1.189 175 C CA -0.740 58.281 59.018 0.004 0.000 2.155 175 C CB 1.192 28.948 27.740 0.026 0.000 2.336 175 C HN 0.313 nan 8.230 nan 0.000 0.540 176 T N -0.412 114.205 114.554 0.104 0.000 2.865 176 T HA 0.479 4.798 4.350 -0.051 0.000 0.294 176 T C -1.010 173.842 174.700 0.253 0.000 1.119 176 T CA -0.429 61.765 62.100 0.157 0.000 1.007 176 T CB 1.385 70.335 68.868 0.137 0.000 1.225 176 T HN 0.893 nan 8.240 nan 0.000 0.515 177 N N 2.027 120.919 118.700 0.319 0.000 2.546 177 N HA 0.385 5.094 4.740 -0.051 0.000 0.238 177 N C -1.668 174.017 175.510 0.292 0.000 0.984 177 N CA -2.604 50.612 53.050 0.276 0.000 0.935 177 N CB 1.320 39.971 38.487 0.274 0.000 1.122 177 N HN 0.346 nan 8.380 nan 0.000 0.510 178 P HA -0.046 nan 4.420 nan 0.000 0.233 178 P C 0.110 177.450 177.300 0.066 0.000 1.167 178 P CA 0.910 64.104 63.100 0.156 0.000 0.770 178 P CB 0.541 32.285 31.700 0.075 0.000 0.837 179 Q N -0.767 119.050 119.800 0.028 0.000 2.204 179 Q HA 0.042 4.351 4.340 -0.051 0.000 0.209 179 Q C 1.682 177.639 176.000 -0.073 0.000 0.861 179 Q CA -0.076 55.672 55.803 -0.090 0.000 0.971 179 Q CB -0.558 28.079 28.738 -0.167 0.000 1.095 179 Q HN 0.595 nan 8.270 nan 0.000 0.486 180 W N 0.955 122.228 121.300 -0.045 0.000 2.374 180 W HA -0.117 4.512 4.660 -0.051 0.000 0.288 180 W C 0.770 177.273 176.519 -0.027 0.000 1.218 180 W CA 0.524 57.849 57.345 -0.034 0.000 1.245 180 W CB -0.463 29.013 29.460 0.026 0.000 1.126 180 W HN 0.042 nan 8.180 nan 0.000 0.545 181 K N 1.362 121.259 120.400 -0.839 0.000 2.025 181 K HA -0.217 4.072 4.320 -0.051 0.000 0.207 181 K C 1.972 178.379 176.600 -0.322 0.000 1.049 181 K CA 2.416 58.239 56.287 -0.775 0.000 0.933 181 K CB -0.356 31.585 32.500 -0.932 0.000 0.714 181 K HN 0.197 nan 8.250 nan 0.000 0.438 182 E N 1.097 121.135 120.200 -0.270 0.000 2.268 182 E HA -0.195 4.124 4.350 -0.051 0.000 0.195 182 E C 1.401 177.933 176.600 -0.114 0.000 0.995 182 E CA 1.252 57.551 56.400 -0.169 0.000 0.836 182 E CB -0.105 29.498 29.700 -0.161 0.000 0.763 182 E HN 0.295 nan 8.360 nan 0.000 0.491 183 Q N -0.127 119.616 119.800 -0.096 0.000 2.360 183 Q HA 0.204 4.513 4.340 -0.051 0.000 0.202 183 Q C 0.666 176.652 176.000 -0.025 0.000 0.915 183 Q CA 0.275 56.041 55.803 -0.062 0.000 0.943 183 Q CB 0.688 29.382 28.738 -0.073 0.000 1.064 183 Q HN 0.501 nan 8.270 nan 0.000 0.511 184 G N 1.048 109.852 108.800 0.007 0.000 2.176 184 G HA2 -0.265 3.664 3.960 -0.051 0.000 0.252 184 G HA3 -0.265 3.664 3.960 -0.051 0.000 0.252 184 G C -0.018 174.967 174.900 0.142 0.000 1.024 184 G CA 0.061 45.198 45.100 0.061 0.000 0.755 184 G HN 0.222 nan 8.290 nan 0.000 0.507 185 L N -1.274 120.072 121.223 0.206 0.000 2.472 185 L HA 0.455 4.764 4.340 -0.051 0.000 0.256 185 L C 1.707 178.849 176.870 0.453 0.000 1.111 185 L CA -0.295 54.699 54.840 0.257 0.000 0.800 185 L CB 0.518 42.628 42.059 0.085 0.000 1.286 185 L HN 0.137 nan 8.230 nan 0.000 0.479 186 N N -0.995 117.928 118.700 0.372 0.000 2.333 186 N HA -0.076 4.633 4.740 -0.051 0.000 0.178 186 N C 0.107 175.491 175.510 -0.208 0.000 1.018 186 N CA 0.807 53.975 53.050 0.196 0.000 0.882 186 N CB 0.475 39.065 38.487 0.171 0.000 0.984 186 N HN 0.709 nan 8.380 nan 0.000 0.434 187 S N -1.750 113.660 115.700 -0.482 0.000 2.703 187 S HA 0.110 4.549 4.470 -0.051 0.000 0.273 187 S C 0.142 174.069 174.600 -1.123 0.000 1.178 187 S CA -0.443 56.991 58.200 -1.277 0.000 0.838 187 S CB 0.345 63.210 63.200 -0.559 0.000 1.178 187 S HN 0.291 nan 8.310 nan 0.000 0.494 188 E N 0.406 119.961 120.200 -1.074 0.000 2.478 188 E HA 0.023 4.342 4.350 -0.051 0.000 0.198 188 E C 0.018 176.627 176.600 0.014 0.000 1.046 188 E CA 0.346 56.560 56.400 -0.309 0.000 0.870 188 E CB -0.585 29.085 29.700 -0.050 0.000 0.818 188 E HN 0.554 nan 8.360 nan 0.000 0.527 189 N N 0.631 119.304 118.700 -0.045 0.000 2.482 189 N HA 0.500 5.209 4.740 -0.051 0.000 0.279 189 N C -0.957 174.616 175.510 0.105 0.000 1.182 189 N CA -0.696 52.316 53.050 -0.062 0.000 0.969 189 N CB 0.762 39.181 38.487 -0.113 0.000 1.201 189 N HN 0.183 nan 8.380 nan 0.000 0.523 190 F N -2.956 116.973 119.950 -0.036 0.000 2.672 190 F HA 0.596 5.092 4.527 -0.052 0.000 0.311 190 F C -1.796 174.012 175.800 0.013 0.000 1.113 190 F CA -1.182 56.844 58.000 0.044 0.000 0.996 190 F CB 0.816 39.833 39.000 0.029 0.000 1.286 190 F HN 0.102 nan 8.300 nan 0.000 0.441 191 V N 2.572 122.650 119.914 0.273 0.000 2.385 191 V HA 0.827 4.916 4.120 -0.051 0.000 0.277 191 V C -0.306 175.917 176.094 0.214 0.000 1.012 191 V CA -0.461 61.920 62.300 0.136 0.000 0.832 191 V CB 0.839 32.745 31.823 0.139 0.000 1.028 191 V HN 1.202 nan 8.190 nan 0.000 0.436 192 A N 4.762 127.648 122.820 0.109 0.000 2.350 192 A HA 0.992 5.282 4.320 -0.051 0.000 0.324 192 A C -1.260 176.361 177.584 0.062 0.000 1.118 192 A CA -0.379 51.822 52.037 0.274 0.000 0.783 192 A CB 1.210 20.456 19.000 0.409 0.000 1.236 192 A HN 0.555 nan 8.150 nan 0.000 0.457 193 F N 1.428 121.617 119.950 0.398 0.000 2.551 193 F HA 0.546 5.043 4.527 -0.050 0.000 0.316 193 F C 0.234 175.973 175.800 -0.102 0.000 1.089 193 F CA -0.719 57.429 58.000 0.246 0.000 0.915 193 F CB 2.287 41.398 39.000 0.186 0.000 1.186 193 F HN 0.555 nan 8.300 nan 0.000 0.456 194 N N 3.051 121.621 118.700 -0.217 0.000 2.480 194 N HA 0.251 4.960 4.740 -0.051 0.000 0.289 194 N C -0.491 174.845 175.510 -0.290 0.000 1.073 194 N CA -0.302 52.368 53.050 -0.634 0.000 0.885 194 N CB 1.537 38.954 38.487 -1.783 0.000 1.421 194 N HN 0.538 nan 8.380 nan 0.000 0.503 195 L N 2.383 123.529 121.223 -0.128 0.000 2.558 195 L HA 0.112 4.421 4.340 -0.051 0.000 0.225 195 L C 1.558 178.412 176.870 -0.026 0.000 1.128 195 L CA 0.716 55.577 54.840 0.036 0.000 0.868 195 L CB -0.774 41.388 42.059 0.172 0.000 1.006 195 L HN 0.525 nan 8.230 nan 0.000 0.454 196 T N -0.729 113.747 114.554 -0.129 0.000 2.894 196 T HA -0.045 4.274 4.350 -0.051 0.000 0.258 196 T C 1.579 176.194 174.700 -0.142 0.000 1.043 196 T CA 0.799 62.835 62.100 -0.107 0.000 1.141 196 T CB 0.219 69.018 68.868 -0.115 0.000 0.873 196 T HN 0.327 nan 8.240 nan 0.000 0.449 197 E N 0.678 120.737 120.200 -0.236 0.000 2.442 197 E HA 0.156 4.475 4.350 -0.051 0.000 0.195 197 E C -0.090 176.347 176.600 -0.272 0.000 1.030 197 E CA -0.128 56.160 56.400 -0.188 0.000 0.869 197 E CB 0.161 29.789 29.700 -0.119 0.000 0.857 197 E HN 0.283 nan 8.360 nan 0.000 0.505 198 R N 0.596 120.848 120.500 -0.413 0.000 3.152 198 R HA -0.153 4.156 4.340 -0.051 0.000 0.252 198 R C -0.612 174.892 176.300 -1.326 0.000 0.930 198 R CA 0.475 56.044 56.100 -0.885 0.000 0.642 198 R CB -1.544 28.416 30.300 -0.566 0.000 1.205 198 R HN 0.216 nan 8.270 nan 0.000 0.452 199 M N 0.433 119.518 119.600 -0.858 0.000 2.470 199 M HA 0.246 4.696 4.480 -0.051 0.000 0.285 199 M C -1.432 175.030 176.300 0.270 0.000 1.213 199 M CA -0.645 54.506 55.300 -0.249 0.000 0.901 199 M CB 2.410 35.066 32.600 0.094 0.000 1.718 199 M HN 0.260 nan 8.290 nan 0.000 0.469 200 Q N 3.853 123.851 119.800 0.330 0.000 2.337 200 Q HA 0.700 5.009 4.340 -0.051 0.000 0.266 200 Q C -2.149 173.878 176.000 0.045 0.000 1.023 200 Q CA -0.683 55.189 55.803 0.115 0.000 0.829 200 Q CB 1.800 30.535 28.738 -0.004 0.000 1.306 200 Q HN 0.783 nan 8.270 nan 0.000 0.449 201 L N 4.880 126.102 121.223 -0.001 0.000 2.341 201 L HA 0.601 4.910 4.340 -0.051 0.000 0.278 201 L C -0.708 176.162 176.870 0.001 0.000 1.005 201 L CA -0.777 54.054 54.840 -0.014 0.000 0.818 201 L CB 1.823 43.828 42.059 -0.090 0.000 1.259 201 L HN 0.623 nan 8.230 nan 0.000 0.418 202 I N 1.751 122.264 120.570 -0.095 0.000 2.465 202 I HA 0.650 4.789 4.170 -0.051 0.000 0.291 202 I C 0.132 175.903 176.117 -0.578 0.000 1.014 202 I CA -0.361 60.768 61.300 -0.286 0.000 1.093 202 I CB 2.159 40.026 38.000 -0.221 0.000 1.267 202 I HN 0.640 nan 8.210 nan 0.000 0.431 203 G N 2.451 110.514 108.800 -1.229 0.000 2.617 203 G HA2 0.545 4.474 3.960 -0.051 0.000 0.306 203 G HA3 0.545 4.474 3.960 -0.051 0.000 0.306 203 G C 0.371 174.782 174.900 -0.816 0.000 1.360 203 G CA 0.003 44.309 45.100 -1.323 0.000 0.983 203 G HN 0.978 nan 8.290 nan 0.000 0.496 204 G N 0.585 109.143 108.800 -0.404 0.000 2.454 204 G HA2 -0.197 3.732 3.960 -0.051 0.000 0.225 204 G HA3 -0.197 3.732 3.960 -0.051 0.000 0.225 204 G C 0.864 175.751 174.900 -0.021 0.000 1.138 204 G CA 1.030 46.046 45.100 -0.141 0.000 0.667 204 G HN 1.705 nan 8.290 nan 0.000 0.512 205 T N -0.316 114.052 114.554 -0.309 0.000 2.799 205 T HA 0.493 4.813 4.350 -0.051 0.000 0.286 205 T C 0.774 175.512 174.700 0.063 0.000 0.973 205 T CA 0.246 62.175 62.100 -0.284 0.000 1.035 205 T CB 0.550 68.867 68.868 -0.919 0.000 0.932 205 T HN 0.336 nan 8.240 nan 0.000 0.469 206 W N 3.258 124.562 121.300 0.006 0.000 3.139 206 W HA 0.256 4.885 4.660 -0.052 0.000 0.260 206 W C 0.332 176.926 176.519 0.125 0.000 1.312 206 W CA -0.930 56.434 57.345 0.032 0.000 1.606 206 W CB -0.813 28.747 29.460 0.167 0.000 1.118 206 W HN 0.705 nan 8.180 nan 0.000 0.675 207 Y N 1.461 121.897 120.300 0.227 0.000 2.632 207 Y HA 0.271 4.790 4.550 -0.052 0.000 0.329 207 Y C 1.641 177.517 175.900 -0.041 0.000 1.174 207 Y CA 0.476 58.666 58.100 0.150 0.000 1.469 207 Y CB 0.936 39.469 38.460 0.122 0.000 1.242 207 Y HN 0.025 nan 8.280 nan 0.000 0.540 208 G N 3.788 112.145 108.800 -0.737 0.000 2.443 208 G HA2 -0.213 3.716 3.960 -0.051 0.000 0.219 208 G HA3 -0.213 3.716 3.960 -0.051 0.000 0.219 208 G C 1.616 175.830 174.900 -1.145 0.000 1.131 208 G CA 0.552 44.913 45.100 -1.232 0.000 0.775 208 G HN 0.952 nan 8.290 nan 0.000 0.547 209 G N 0.687 108.779 108.800 -1.181 0.000 2.479 209 G HA2 -0.132 3.798 3.960 -0.051 0.000 0.220 209 G HA3 -0.132 3.798 3.960 -0.051 0.000 0.220 209 G C 1.571 176.517 174.900 0.078 0.000 1.115 209 G CA 0.879 45.772 45.100 -0.344 0.000 0.757 209 G HN 0.393 nan 8.290 nan 0.000 0.560 210 E N 0.245 120.507 120.200 0.104 0.000 2.153 210 E HA -0.077 4.242 4.350 -0.051 0.000 0.194 210 E C 2.545 179.289 176.600 0.240 0.000 0.988 210 E CA 0.771 57.296 56.400 0.209 0.000 0.811 210 E CB -0.263 29.517 29.700 0.133 0.000 0.746 210 E HN 0.528 nan 8.360 nan 0.000 0.466 211 M N 0.331 120.047 119.600 0.193 0.000 2.193 211 M HA -0.086 4.363 4.480 -0.051 0.000 0.265 211 M C 2.425 179.054 176.300 0.549 0.000 1.071 211 M CA 1.135 56.653 55.300 0.364 0.000 1.140 211 M CB -0.219 32.597 32.600 0.359 0.000 1.369 211 M HN -0.073 nan 8.290 nan 0.000 0.423 212 K N 0.804 121.483 120.400 0.465 0.000 1.985 212 K HA -0.166 4.123 4.320 -0.051 0.000 0.210 212 K C 1.896 178.649 176.600 0.256 0.000 1.047 212 K CA 1.337 57.813 56.287 0.316 0.000 0.932 212 K CB 0.104 32.664 32.500 0.099 0.000 0.716 212 K HN 0.018 nan 8.250 nan 0.000 0.439 213 K N 0.037 120.565 120.400 0.214 0.000 2.296 213 K HA -0.000 4.289 4.320 -0.051 0.000 0.200 213 K C 2.092 178.903 176.600 0.352 0.000 1.048 213 K CA 1.022 57.419 56.287 0.184 0.000 0.966 213 K CB -0.242 32.325 32.500 0.112 0.000 0.754 213 K HN 0.436 nan 8.250 nan 0.000 0.466 214 G N 1.358 110.425 108.800 0.446 0.000 2.421 214 G HA2 -0.228 3.701 3.960 -0.051 0.000 0.216 214 G HA3 -0.228 3.701 3.960 -0.051 0.000 0.216 214 G C 1.483 176.627 174.900 0.407 0.000 1.171 214 G CA 0.520 45.982 45.100 0.603 0.000 0.775 214 G HN 0.120 nan 8.290 nan 0.000 0.543 215 M N -0.255 119.586 119.600 0.401 0.000 2.254 215 M HA 0.148 4.597 4.480 -0.051 0.000 0.265 215 M C 2.244 178.700 176.300 0.260 0.000 1.066 215 M CA 0.340 55.802 55.300 0.269 0.000 1.123 215 M CB -1.145 31.745 32.600 0.483 0.000 1.388 215 M HN 0.267 nan 8.290 nan 0.000 0.425 216 F N 1.401 121.438 119.950 0.145 0.000 2.126 216 F HA -0.161 4.334 4.527 -0.052 0.000 0.299 216 F C 2.379 178.248 175.800 0.115 0.000 1.096 216 F CA 1.386 59.462 58.000 0.126 0.000 1.255 216 F CB -0.566 38.430 39.000 -0.007 0.000 0.997 216 F HN 0.091 nan 8.300 nan 0.000 0.479 217 S N 0.173 115.877 115.700 0.008 0.000 2.382 217 S HA -0.190 4.249 4.470 -0.051 0.000 0.228 217 S C 2.035 176.572 174.600 -0.106 0.000 1.027 217 S CA 1.478 59.603 58.200 -0.124 0.000 0.991 217 S CB -0.241 62.861 63.200 -0.163 0.000 0.823 217 S HN 0.302 nan 8.310 nan 0.000 0.469 218 M N 0.640 120.193 119.600 -0.078 0.000 2.156 218 M HA 0.086 4.535 4.480 -0.051 0.000 0.264 218 M C 2.014 178.322 176.300 0.013 0.000 1.067 218 M CA 1.184 56.463 55.300 -0.035 0.000 1.131 218 M CB -1.175 31.280 32.600 -0.241 0.000 1.368 218 M HN 0.301 nan 8.290 nan 0.000 0.416 219 M N 0.396 119.966 119.600 -0.049 0.000 2.149 219 M HA -0.169 4.280 4.480 -0.051 0.000 0.261 219 M C 1.562 177.875 176.300 0.021 0.000 1.064 219 M CA 1.338 56.584 55.300 -0.091 0.000 1.102 219 M CB -1.792 30.600 32.600 -0.348 0.000 1.369 219 M HN 0.265 nan 8.290 nan 0.000 0.408 220 N N -0.377 118.319 118.700 -0.007 0.000 2.364 220 N HA -0.161 4.549 4.740 -0.051 0.000 0.183 220 N C 1.529 177.135 175.510 0.159 0.000 1.022 220 N CA 0.894 53.999 53.050 0.092 0.000 0.883 220 N CB -0.328 38.093 38.487 -0.110 0.000 0.965 220 N HN 0.413 nan 8.380 nan 0.000 0.438 221 Y N 0.933 121.186 120.300 -0.078 0.000 2.230 221 Y HA 0.147 4.666 4.550 -0.052 0.000 0.294 221 Y C 2.015 177.871 175.900 -0.074 0.000 1.120 221 Y CA 0.938 58.952 58.100 -0.144 0.000 1.129 221 Y CB -0.391 37.986 38.460 -0.138 0.000 1.040 221 Y HN -0.112 nan 8.280 nan 0.000 0.519 222 L N -0.999 120.188 121.223 -0.060 0.000 2.131 222 L HA -0.151 4.158 4.340 -0.051 0.000 0.206 222 L C 2.135 178.951 176.870 -0.090 0.000 1.087 222 L CA 0.535 55.291 54.840 -0.140 0.000 0.767 222 L CB -0.571 41.482 42.059 -0.009 0.000 0.917 222 L HN 0.209 nan 8.230 nan 0.000 0.441 223 L N -0.024 121.194 121.223 -0.008 0.000 2.044 223 L HA -0.059 4.250 4.340 -0.051 0.000 0.205 223 L C -0.300 176.583 176.870 0.021 0.000 1.075 223 L CA 2.033 56.908 54.840 0.060 0.000 0.747 223 L CB -1.768 40.398 42.059 0.178 0.000 0.903 223 L HN 0.110 nan 8.230 nan 0.000 0.435 224 P HA -0.106 nan 4.420 nan 0.000 0.221 224 P C 1.865 179.084 177.300 -0.135 0.000 1.150 224 P CA 1.081 64.116 63.100 -0.108 0.000 0.800 224 P CB 0.023 31.552 31.700 -0.286 0.000 0.787 225 L N -0.965 120.157 121.223 -0.169 0.000 2.456 225 L HA -0.082 4.227 4.340 -0.051 0.000 0.224 225 L C 1.527 178.338 176.870 -0.099 0.000 1.148 225 L CA 1.299 56.041 54.840 -0.164 0.000 0.825 225 L CB -0.568 41.341 42.059 -0.250 0.000 0.937 225 L HN -0.002 nan 8.230 nan 0.000 0.450 226 K N -0.451 119.912 120.400 -0.061 0.000 2.478 226 K HA 0.263 4.552 4.320 -0.051 0.000 0.205 226 K C 0.955 177.557 176.600 0.003 0.000 1.033 226 K CA 0.441 56.715 56.287 -0.022 0.000 1.091 226 K CB 1.029 33.528 32.500 -0.001 0.000 0.844 226 K HN 0.204 nan 8.250 nan 0.000 0.507 227 G N 1.821 110.615 108.800 -0.010 0.000 2.143 227 G HA2 -0.254 3.675 3.960 -0.051 0.000 0.249 227 G HA3 -0.254 3.675 3.960 -0.051 0.000 0.249 227 G C 0.015 174.941 174.900 0.043 0.000 0.981 227 G CA -0.162 44.938 45.100 -0.001 0.000 0.665 227 G HN 0.270 nan 8.290 nan 0.000 0.528 228 I N 1.348 121.971 120.570 0.088 0.000 2.354 228 I HA 0.597 4.737 4.170 -0.051 0.000 0.292 228 I C 0.932 177.173 176.117 0.208 0.000 0.989 228 I CA -0.636 60.779 61.300 0.192 0.000 1.188 228 I CB 1.727 39.898 38.000 0.285 0.000 1.342 228 I HN 0.266 nan 8.210 nan 0.000 0.457 229 A N 4.665 127.632 122.820 0.245 0.000 2.462 229 A HA 0.392 4.681 4.320 -0.051 0.000 0.243 229 A C 0.122 177.941 177.584 0.392 0.000 1.076 229 A CA 0.093 52.312 52.037 0.304 0.000 0.773 229 A CB 0.476 19.681 19.000 0.342 0.000 1.010 229 A HN 0.624 nan 8.150 nan 0.000 0.493 230 S N 1.942 117.920 115.700 0.462 0.000 2.605 230 S HA 0.688 5.128 4.470 -0.051 0.000 0.308 230 S C -0.682 174.252 174.600 0.556 0.000 1.113 230 S CA -0.560 57.957 58.200 0.528 0.000 1.049 230 S CB 0.069 63.581 63.200 0.520 0.000 1.001 230 S HN 0.603 nan 8.310 nan 0.000 0.480 231 M N 4.208 124.101 119.600 0.489 0.000 2.327 231 M HA 0.310 4.759 4.480 -0.051 0.000 0.298 231 M C -0.557 176.050 176.300 0.512 0.000 1.065 231 M CA -0.570 55.058 55.300 0.547 0.000 0.916 231 M CB 2.222 35.030 32.600 0.346 0.000 1.630 231 M HN 0.702 nan 8.290 nan 0.000 0.442 232 H N 3.643 123.029 119.070 0.527 0.000 2.982 232 H HA 0.435 4.960 4.556 -0.052 0.000 0.261 232 H C -1.278 174.051 175.328 0.002 0.000 1.603 232 H CA -0.492 55.748 56.048 0.321 0.000 1.398 232 H CB 0.186 30.274 29.762 0.542 0.000 1.693 232 H HN 0.877 nan 8.280 nan 0.000 0.535 233 C N 2.100 121.251 119.300 -0.249 0.000 3.239 233 C HA 0.618 5.047 4.460 -0.051 0.000 0.317 233 C C 0.229 175.092 174.990 -0.212 0.000 1.310 233 C CA -0.911 57.843 59.018 -0.441 0.000 1.371 233 C CB 1.244 28.408 27.740 -0.960 0.000 1.714 233 C HN 0.707 nan 8.230 nan 0.000 0.473 234 S N 1.474 117.070 115.700 -0.173 0.000 2.681 234 S HA 0.907 5.346 4.470 -0.051 0.000 0.270 234 S C -0.218 174.264 174.600 -0.197 0.000 1.209 234 S CA 0.123 58.257 58.200 -0.110 0.000 0.988 234 S CB 1.372 64.485 63.200 -0.145 0.000 1.006 234 S HN 2.560 nan 8.310 nan 0.000 0.558 235 A N 1.096 123.764 122.820 -0.254 0.000 2.566 235 A HA 0.732 5.021 4.320 -0.051 0.000 0.297 235 A C -0.759 176.766 177.584 -0.100 0.000 1.059 235 A CA -0.965 50.893 52.037 -0.299 0.000 0.691 235 A CB 0.839 19.329 19.000 -0.851 0.000 1.282 235 A HN 1.142 nan 8.150 nan 0.000 0.401 236 N N -0.460 118.237 118.700 -0.005 0.000 2.853 236 N HA 0.731 5.441 4.740 -0.051 0.000 0.258 236 N C -1.987 173.506 175.510 -0.029 0.000 1.444 236 N CA -0.816 52.234 53.050 -0.000 0.000 0.837 236 N CB 2.189 40.698 38.487 0.038 0.000 1.489 236 N HN 0.878 nan 8.380 nan 0.000 0.529 237 V N -0.231 119.670 119.914 -0.022 0.000 2.888 237 V HA 0.711 4.800 4.120 -0.051 0.000 0.309 237 V C 0.091 176.174 176.094 -0.019 0.000 1.114 237 V CA -0.210 62.070 62.300 -0.033 0.000 0.940 237 V CB 1.480 33.279 31.823 -0.040 0.000 1.021 237 V HN 0.960 nan 8.190 nan 0.000 0.426 238 G N 2.782 111.569 108.800 -0.022 0.000 2.580 238 G HA2 0.491 4.421 3.960 -0.051 0.000 0.278 238 G HA3 0.491 4.421 3.960 -0.051 0.000 0.278 238 G C 0.759 175.652 174.900 -0.012 0.000 1.212 238 G CA 0.430 45.520 45.100 -0.016 0.000 0.939 238 G HN 1.350 nan 8.290 nan 0.000 0.513 239 E N -0.759 119.435 120.200 -0.009 0.000 2.160 239 E HA -0.118 4.201 4.350 -0.051 0.000 0.195 239 E C 2.302 178.900 176.600 -0.004 0.000 0.991 239 E CA 2.308 58.704 56.400 -0.006 0.000 0.810 239 E CB -0.843 28.854 29.700 -0.006 0.000 0.742 239 E HN 0.886 nan 8.360 nan 0.000 0.466 240 K N -0.585 119.812 120.400 -0.005 0.000 2.487 240 K HA 0.439 4.728 4.320 -0.051 0.000 0.192 240 K C 1.991 178.591 176.600 0.001 0.000 1.027 240 K CA 1.171 57.457 56.287 -0.001 0.000 1.054 240 K CB -0.789 31.711 32.500 -0.001 0.000 0.824 240 K HN 1.545 nan 8.250 nan 0.000 0.510 241 G N 1.661 110.458 108.800 -0.004 0.000 2.175 241 G HA2 -0.235 3.695 3.960 -0.051 0.000 0.244 241 G HA3 -0.235 3.695 3.960 -0.051 0.000 0.244 241 G C -0.214 174.680 174.900 -0.011 0.000 0.982 241 G CA 0.081 45.178 45.100 -0.005 0.000 0.641 241 G HN 0.844 nan 8.290 nan 0.000 0.527 242 D N 0.806 121.197 120.400 -0.015 0.000 2.371 242 D HA 0.383 4.992 4.640 -0.051 0.000 0.256 242 D C 0.315 176.583 176.300 -0.054 0.000 1.193 242 D CA -0.226 53.759 54.000 -0.025 0.000 0.881 242 D CB 1.959 42.746 40.800 -0.022 0.000 1.143 242 D HN 0.155 nan 8.370 nan 0.000 0.473 243 V N 1.289 121.155 119.914 -0.080 0.000 2.472 243 V HA 0.654 4.743 4.120 -0.051 0.000 0.290 243 V C 0.412 176.395 176.094 -0.186 0.000 1.037 243 V CA -0.785 61.431 62.300 -0.140 0.000 0.908 243 V CB 1.277 32.984 31.823 -0.193 0.000 0.985 243 V HN 0.895 nan 8.190 nan 0.000 0.454 244 A N 4.100 126.784 122.820 -0.227 0.000 2.374 244 A HA 0.933 5.222 4.320 -0.051 0.000 0.317 244 A C -0.703 176.617 177.584 -0.440 0.000 1.094 244 A CA -0.597 51.221 52.037 -0.365 0.000 0.765 244 A CB 1.977 20.696 19.000 -0.468 0.000 1.268 244 A HN 1.311 nan 8.150 nan 0.000 0.438 245 V N -1.288 118.320 119.914 -0.510 0.000 2.680 245 V HA 0.892 4.981 4.120 -0.051 0.000 0.309 245 V C -1.269 174.539 176.094 -0.476 0.000 1.052 245 V CA -0.856 61.181 62.300 -0.439 0.000 0.908 245 V CB 1.223 32.815 31.823 -0.385 0.000 1.001 245 V HN 0.628 nan 8.190 nan 0.000 0.431 246 F N 3.572 123.378 119.950 -0.240 0.000 2.434 246 F HA 0.704 5.201 4.527 -0.050 0.000 0.355 246 F C -0.270 175.418 175.800 -0.187 0.000 1.115 246 F CA -0.760 57.169 58.000 -0.117 0.000 1.010 246 F CB 1.108 40.028 39.000 -0.133 0.000 1.234 246 F HN 0.401 nan 8.300 nan 0.000 0.439 247 F N 1.326 121.341 119.950 0.107 0.000 2.370 247 F HA 0.770 5.268 4.527 -0.047 0.000 0.324 247 F C 0.861 176.478 175.800 -0.306 0.000 1.116 247 F CA -0.347 57.620 58.000 -0.054 0.000 1.123 247 F CB 1.451 40.434 39.000 -0.029 0.000 1.238 247 F HN 0.570 nan 8.300 nan 0.000 0.536 248 G N 1.043 109.774 108.800 -0.116 0.000 2.361 248 G HA2 0.346 4.275 3.960 -0.051 0.000 0.299 248 G HA3 0.346 4.275 3.960 -0.051 0.000 0.299 248 G C -1.637 173.322 174.900 0.099 0.000 1.544 248 G CA -1.135 43.888 45.100 -0.128 0.000 0.860 248 G HN 0.595 nan 8.290 nan 0.000 0.610 249 L N 0.329 121.693 121.223 0.234 0.000 2.482 249 L HA 0.549 4.858 4.340 -0.051 0.000 0.242 249 L C 1.578 178.552 176.870 0.174 0.000 1.210 249 L CA -0.528 54.470 54.840 0.263 0.000 0.819 249 L CB 0.930 43.116 42.059 0.212 0.000 1.203 249 L HN 0.600 nan 8.230 nan 0.000 0.495 250 S N -0.218 115.606 115.700 0.208 0.000 2.549 250 S HA 0.281 4.720 4.470 -0.051 0.000 0.286 250 S C 0.875 175.525 174.600 0.083 0.000 1.314 250 S CA 0.417 58.712 58.200 0.159 0.000 1.062 250 S CB 0.046 63.354 63.200 0.180 0.000 0.865 250 S HN 0.928 nan 8.310 nan 0.000 0.498 251 G N 3.080 111.907 108.800 0.044 0.000 2.159 251 G HA2 -0.295 3.634 3.960 -0.051 0.000 0.256 251 G HA3 -0.295 3.634 3.960 -0.051 0.000 0.256 251 G C 0.750 175.646 174.900 -0.006 0.000 0.977 251 G CA 1.026 46.135 45.100 0.015 0.000 0.652 251 G HN 1.286 nan 8.290 nan 0.000 0.531 252 T N -2.557 111.994 114.554 -0.004 0.000 3.088 252 T HA 0.440 4.759 4.350 -0.051 0.000 0.259 252 T C 2.155 176.823 174.700 -0.052 0.000 1.122 252 T CA 1.674 63.764 62.100 -0.016 0.000 1.095 252 T CB 0.422 69.297 68.868 0.012 0.000 0.930 252 T HN 2.151 nan 8.240 nan 0.000 0.508 253 G N 1.135 109.890 108.800 -0.075 0.000 2.183 253 G HA2 -0.186 3.743 3.960 -0.051 0.000 0.168 253 G HA3 -0.186 3.743 3.960 -0.051 0.000 0.168 253 G C 0.765 175.566 174.900 -0.166 0.000 1.008 253 G CA 0.130 45.161 45.100 -0.115 0.000 0.677 253 G HN 0.464 nan 8.290 nan 0.000 0.498 254 K N -0.034 120.275 120.400 -0.152 0.000 2.044 254 K HA -0.092 4.197 4.320 -0.051 0.000 0.210 254 K C 2.500 178.946 176.600 -0.257 0.000 1.049 254 K CA 2.001 58.163 56.287 -0.207 0.000 0.927 254 K CB -0.297 32.093 32.500 -0.183 0.000 0.713 254 K HN 0.329 nan 8.250 nan 0.000 0.443 255 T N 0.502 114.945 114.554 -0.184 0.000 2.770 255 T HA -0.088 4.231 4.350 -0.051 0.000 0.263 255 T C 1.994 176.593 174.700 -0.167 0.000 1.039 255 T CA 1.561 63.564 62.100 -0.160 0.000 1.142 255 T CB -0.305 68.494 68.868 -0.115 0.000 0.868 255 T HN 0.248 nan 8.240 nan 0.000 0.435 256 T N 2.450 116.908 114.554 -0.160 0.000 2.684 256 T HA -0.002 4.318 4.350 -0.051 0.000 0.267 256 T C 1.851 176.429 174.700 -0.204 0.000 1.036 256 T CA 1.087 63.095 62.100 -0.154 0.000 1.148 256 T CB -0.374 68.412 68.868 -0.137 0.000 0.863 256 T HN 0.255 nan 8.240 nan 0.000 0.436 257 L N 1.116 122.164 121.223 -0.291 0.000 2.375 257 L HA 0.071 4.380 4.340 -0.051 0.000 0.215 257 L C 2.708 179.240 176.870 -0.562 0.000 1.108 257 L CA 0.706 55.320 54.840 -0.377 0.000 0.830 257 L CB -0.403 41.428 42.059 -0.380 0.000 0.959 257 L HN 0.308 nan 8.230 nan 0.000 0.457 258 S N -1.993 113.319 115.700 -0.647 0.000 2.461 258 S HA -0.049 4.390 4.470 -0.051 0.000 0.228 258 S C 1.098 175.537 174.600 -0.268 0.000 1.005 258 S CA 0.292 58.140 58.200 -0.587 0.000 0.942 258 S CB -0.607 62.307 63.200 -0.477 0.000 0.776 258 S HN 0.261 nan 8.310 nan 0.000 0.514 259 T N 3.560 117.990 114.554 -0.207 0.000 2.992 259 T HA 0.381 4.701 4.350 -0.051 0.000 0.299 259 T C -0.909 173.723 174.700 -0.113 0.000 1.027 259 T CA -0.269 61.761 62.100 -0.116 0.000 1.001 259 T CB 0.140 68.963 68.868 -0.075 0.000 1.005 259 T HN 0.317 nan 8.240 nan 0.000 0.599 260 D N 3.736 124.080 120.400 -0.093 0.000 2.788 260 D HA 0.278 4.887 4.640 -0.051 0.000 0.247 260 D C -1.795 174.474 176.300 -0.052 0.000 1.236 260 D CA -2.390 51.563 54.000 -0.079 0.000 0.898 260 D CB 2.462 43.212 40.800 -0.082 0.000 1.401 260 D HN 0.060 nan 8.370 nan 0.000 0.549 261 P HA -0.097 nan 4.420 nan 0.000 0.222 261 P C 0.584 177.866 177.300 -0.029 0.000 1.147 261 P CA 0.820 63.898 63.100 -0.037 0.000 0.790 261 P CB 0.449 32.126 31.700 -0.039 0.000 0.780 262 K N -0.979 119.403 120.400 -0.030 0.000 2.444 262 K HA 0.101 4.390 4.320 -0.051 0.000 0.193 262 K C 0.752 177.342 176.600 -0.017 0.000 1.024 262 K CA 0.161 56.434 56.287 -0.023 0.000 1.077 262 K CB 0.303 32.789 32.500 -0.024 0.000 0.833 262 K HN 0.126 nan 8.250 nan 0.000 0.517 263 R N 0.749 121.239 120.500 -0.017 0.000 2.795 263 R HA 0.351 4.660 4.340 -0.051 0.000 0.275 263 R C -0.537 175.757 176.300 -0.010 0.000 0.981 263 R CA -0.810 55.284 56.100 -0.010 0.000 0.917 263 R CB 1.414 31.715 30.300 0.001 0.000 1.202 263 R HN -0.028 nan 8.270 nan 0.000 0.469 264 R N 1.172 121.669 120.500 -0.005 0.000 2.234 264 R HA 0.217 4.527 4.340 -0.051 0.000 0.324 264 R C -0.076 176.224 176.300 -0.000 0.000 1.054 264 R CA -0.798 55.302 56.100 0.000 0.000 0.912 264 R CB 0.618 30.920 30.300 0.004 0.000 1.030 264 R HN 0.236 nan 8.270 nan 0.000 0.455 265 L N 4.795 126.020 121.223 0.003 0.000 2.462 265 L HA 0.069 4.378 4.340 -0.051 0.000 0.272 265 L C 0.663 177.547 176.870 0.022 0.000 1.166 265 L CA 0.771 55.613 54.840 0.003 0.000 0.880 265 L CB 0.474 42.536 42.059 0.006 0.000 1.142 265 L HN 0.709 nan 8.230 nan 0.000 0.473 266 I N 3.542 124.124 120.570 0.020 0.000 2.429 266 I HA 0.287 4.427 4.170 -0.051 0.000 0.247 266 I C 1.149 177.355 176.117 0.148 0.000 1.099 266 I CA 0.762 62.101 61.300 0.066 0.000 1.422 266 I CB -0.226 37.786 38.000 0.020 0.000 1.112 266 I HN 0.764 nan 8.210 nan 0.000 0.430 267 G N 0.078 108.991 108.800 0.187 0.000 2.466 267 G HA2 0.193 4.122 3.960 -0.051 0.000 0.291 267 G HA3 0.193 4.122 3.960 -0.051 0.000 0.291 267 G C -1.124 173.850 174.900 0.123 0.000 1.460 267 G CA 0.057 45.250 45.100 0.154 0.000 0.791 267 G HN 0.124 nan 8.290 nan 0.000 0.505 268 D N -1.616 118.773 120.400 -0.019 0.000 2.433 268 D HA 0.187 4.797 4.640 -0.051 0.000 0.211 268 D C 0.504 176.740 176.300 -0.107 0.000 1.114 268 D CA 0.524 54.481 54.000 -0.072 0.000 0.837 268 D CB 1.353 42.083 40.800 -0.117 0.000 0.984 268 D HN 0.354 nan 8.370 nan 0.000 0.505 269 D N -0.480 119.832 120.400 -0.146 0.000 1.979 269 D HA 0.078 4.687 4.640 -0.051 0.000 0.399 269 D C -0.703 175.384 176.300 -0.355 0.000 1.016 269 D CA 0.221 54.082 54.000 -0.231 0.000 0.928 269 D CB 0.801 41.456 40.800 -0.243 0.000 1.739 269 D HN 0.054 nan 8.370 nan 0.000 0.537 270 E N -0.108 119.749 120.200 -0.571 0.000 2.302 270 E HA 0.412 4.731 4.350 -0.051 0.000 0.263 270 E C -1.394 174.436 176.600 -1.283 0.000 0.897 270 E CA -0.514 55.382 56.400 -0.841 0.000 0.809 270 E CB 1.786 30.984 29.700 -0.837 0.000 1.270 270 E HN 0.177 nan 8.360 nan 0.000 0.410 271 H N 0.153 118.635 119.070 -0.980 0.000 2.895 271 H HA 0.632 5.157 4.556 -0.051 0.000 0.373 271 H C -0.045 174.678 175.328 -1.009 0.000 1.174 271 H CA -0.743 54.673 56.048 -1.053 0.000 1.144 271 H CB 2.152 31.571 29.762 -0.573 0.000 1.793 271 H HN 0.542 nan 8.280 nan 0.000 0.551 272 G N -0.004 108.193 108.800 -1.005 0.000 2.471 272 G HA2 0.371 4.300 3.960 -0.051 0.000 0.332 272 G HA3 0.371 4.300 3.960 -0.051 0.000 0.332 272 G C -1.643 173.107 174.900 -0.250 0.000 1.176 272 G CA -0.495 44.246 45.100 -0.599 0.000 0.949 272 G HN 0.469 nan 8.290 nan 0.000 0.488 273 W N 2.686 124.020 121.300 0.057 0.000 2.631 273 W HA 0.404 5.032 4.660 -0.053 0.000 0.321 273 W C -1.119 175.589 176.519 0.316 0.000 1.004 273 W CA -1.646 55.821 57.345 0.203 0.000 1.291 273 W CB 1.267 30.825 29.460 0.163 0.000 1.300 273 W HN 0.772 nan 8.180 nan 0.000 0.422 274 D N 1.485 122.339 120.400 0.756 0.000 2.627 274 D HA 0.254 4.863 4.640 -0.051 0.000 0.259 274 D C 0.642 177.185 176.300 0.405 0.000 1.164 274 D CA -0.239 54.045 54.000 0.473 0.000 1.087 274 D CB 0.611 41.645 40.800 0.389 0.000 1.217 274 D HN 0.057 nan 8.370 nan 0.000 0.630 275 D N -0.945 119.615 120.400 0.266 0.000 2.263 275 D HA -0.077 4.532 4.640 -0.051 0.000 0.208 275 D C 0.628 177.131 176.300 0.339 0.000 0.971 275 D CA 0.941 55.104 54.000 0.271 0.000 0.867 275 D CB 0.007 40.898 40.800 0.152 0.000 0.929 275 D HN 0.350 nan 8.370 nan 0.000 0.492 276 D N -0.773 119.744 120.400 0.196 0.000 2.366 276 D HA 0.238 4.848 4.640 -0.051 0.000 0.205 276 D C 1.362 177.527 176.300 -0.225 0.000 1.022 276 D CA 0.701 54.734 54.000 0.055 0.000 0.868 276 D CB 1.413 42.231 40.800 0.031 0.000 0.953 276 D HN 0.241 nan 8.370 nan 0.000 0.514 277 G N -0.308 108.379 108.800 -0.189 0.000 2.302 277 G HA2 0.009 3.938 3.960 -0.051 0.000 0.264 277 G HA3 0.009 3.938 3.960 -0.051 0.000 0.264 277 G C -1.498 173.406 174.900 0.006 0.000 1.335 277 G CA -0.629 44.271 45.100 -0.334 0.000 0.982 277 G HN -0.021 nan 8.290 nan 0.000 0.473 278 V N 1.174 120.973 119.914 -0.192 0.000 2.427 278 V HA 0.750 4.839 4.120 -0.051 0.000 0.286 278 V C -0.224 175.939 176.094 0.116 0.000 1.034 278 V CA -0.089 62.102 62.300 -0.181 0.000 0.893 278 V CB 0.509 32.035 31.823 -0.494 0.000 0.982 278 V HN 1.137 nan 8.190 nan 0.000 0.452 279 F N 1.826 121.817 119.950 0.069 0.000 2.578 279 F HA 0.547 5.044 4.527 -0.051 0.000 0.311 279 F C -0.524 175.350 175.800 0.124 0.000 1.094 279 F CA -1.312 56.762 58.000 0.123 0.000 0.923 279 F CB 1.351 40.431 39.000 0.133 0.000 1.230 279 F HN 0.444 nan 8.300 nan 0.000 0.450 280 N N 1.721 120.509 118.700 0.146 0.000 2.530 280 N HA 0.206 4.915 4.740 -0.051 0.000 0.273 280 N C 0.018 175.556 175.510 0.046 0.000 1.173 280 N CA -0.594 52.290 53.050 -0.276 0.000 0.967 280 N CB 0.612 39.026 38.487 -0.123 0.000 1.109 280 N HN 0.581 nan 8.380 nan 0.000 0.453 281 F N 1.070 120.883 119.950 -0.228 0.000 2.512 281 F HA 0.180 4.676 4.527 -0.051 0.000 0.296 281 F C 0.838 176.614 175.800 -0.039 0.000 1.110 281 F CA 0.286 58.271 58.000 -0.025 0.000 1.446 281 F CB -0.308 38.682 39.000 -0.015 0.000 1.092 281 F HN 0.453 nan 8.300 nan 0.000 0.554 282 E N -1.215 118.979 120.200 -0.010 0.000 2.243 282 E HA 0.544 4.864 4.350 -0.051 0.000 0.260 282 E C 0.735 177.291 176.600 -0.073 0.000 0.985 282 E CA -0.263 56.047 56.400 -0.149 0.000 0.858 282 E CB 1.292 30.793 29.700 -0.332 0.000 1.210 282 E HN 0.034 nan 8.360 nan 0.000 0.411 283 G N -0.133 108.604 108.800 -0.105 0.000 3.377 283 G HA2 0.433 4.363 3.960 -0.051 0.000 0.257 283 G HA3 0.433 4.363 3.960 -0.051 0.000 0.257 283 G C 0.142 174.984 174.900 -0.098 0.000 1.038 283 G CA 0.350 45.436 45.100 -0.023 0.000 0.809 283 G HN 0.523 nan 8.290 nan 0.000 0.526 284 G N -1.427 107.240 108.800 -0.221 0.000 2.663 284 G HA2 0.467 4.396 3.960 -0.051 0.000 0.299 284 G HA3 0.467 4.396 3.960 -0.051 0.000 0.299 284 G C -1.563 173.106 174.900 -0.384 0.000 1.372 284 G CA -0.427 44.489 45.100 -0.307 0.000 0.781 284 G HN 0.266 nan 8.290 nan 0.000 0.491 285 C N -1.241 117.713 119.300 -0.576 0.000 2.779 285 C HA 0.729 5.158 4.460 -0.051 0.000 0.314 285 C C -1.313 173.293 174.990 -0.639 0.000 1.231 285 C CA -0.656 58.015 59.018 -0.579 0.000 1.652 285 C CB 1.517 28.928 27.740 -0.548 0.000 2.198 285 C HN 0.639 nan 8.230 nan 0.000 0.483 286 Y N 1.859 121.858 120.300 -0.502 0.000 2.705 286 Y HA 0.592 5.111 4.550 -0.052 0.000 0.355 286 Y C 0.194 175.981 175.900 -0.189 0.000 1.039 286 Y CA -0.901 57.000 58.100 -0.331 0.000 1.233 286 Y CB 0.121 38.457 38.460 -0.206 0.000 1.103 286 Y HN 0.877 nan 8.280 nan 0.000 0.624 287 A N 4.353 127.055 122.820 -0.196 0.000 2.354 287 A HA 0.443 4.733 4.320 -0.051 0.000 0.269 287 A C -0.107 177.366 177.584 -0.184 0.000 1.109 287 A CA -0.650 51.315 52.037 -0.121 0.000 0.800 287 A CB 0.379 19.414 19.000 0.058 0.000 1.045 287 A HN 0.658 nan 8.150 nan 0.000 0.489 288 K N 0.931 121.241 120.400 -0.151 0.000 2.322 288 K HA 0.276 4.566 4.320 -0.051 0.000 0.283 288 K C 0.772 177.325 176.600 -0.079 0.000 1.042 288 K CA 0.554 56.766 56.287 -0.125 0.000 0.958 288 K CB 0.686 33.129 32.500 -0.094 0.000 0.984 288 K HN 0.817 nan 8.250 nan 0.000 0.473 289 T N -0.477 114.055 114.554 -0.037 0.000 3.044 289 T HA 0.122 4.441 4.350 -0.051 0.000 0.260 289 T C 0.585 175.322 174.700 0.063 0.000 1.019 289 T CA -0.441 61.658 62.100 -0.001 0.000 0.921 289 T CB -0.026 68.937 68.868 0.159 0.000 1.053 289 T HN 0.339 nan 8.240 nan 0.000 0.533 290 I N 2.798 123.392 120.570 0.040 0.000 2.668 290 I HA 0.175 4.314 4.170 -0.051 0.000 0.285 290 I C 0.611 176.751 176.117 0.038 0.000 1.168 290 I CA 0.214 61.549 61.300 0.058 0.000 1.424 290 I CB -0.130 37.889 38.000 0.031 0.000 1.377 290 I HN 0.349 nan 8.210 nan 0.000 0.560 291 K N 3.889 124.334 120.400 0.076 0.000 3.020 291 K HA -0.227 4.062 4.320 -0.051 0.000 0.266 291 K C -0.153 176.443 176.600 -0.007 0.000 1.067 291 K CA 0.265 56.582 56.287 0.049 0.000 0.780 291 K CB -1.607 30.906 32.500 0.021 0.000 1.220 291 K HN 0.486 nan 8.250 nan 0.000 0.483 292 L N 1.158 122.344 121.223 -0.061 0.000 2.540 292 L HA 0.031 4.340 4.340 -0.051 0.000 0.276 292 L C 0.275 177.046 176.870 -0.165 0.000 1.212 292 L CA 0.929 55.642 54.840 -0.212 0.000 0.893 292 L CB 1.176 42.901 42.059 -0.558 0.000 1.138 292 L HN 0.174 nan 8.230 nan 0.000 0.491 293 S N 3.438 119.052 115.700 -0.144 0.000 2.474 293 S HA 0.579 5.019 4.470 -0.051 0.000 0.321 293 S C 1.030 175.496 174.600 -0.223 0.000 1.080 293 S CA -0.184 57.924 58.200 -0.154 0.000 1.106 293 S CB 1.324 64.454 63.200 -0.117 0.000 0.984 293 S HN 0.879 nan 8.310 nan 0.000 0.464 294 K N 3.180 123.328 120.400 -0.420 0.000 2.152 294 K HA -0.032 4.257 4.320 -0.051 0.000 0.206 294 K C 2.121 178.530 176.600 -0.320 0.000 1.048 294 K CA 2.119 58.029 56.287 -0.628 0.000 0.933 294 K CB -1.835 29.953 32.500 -1.186 0.000 0.721 294 K HN 0.944 nan 8.250 nan 0.000 0.447 295 E N 0.323 120.379 120.200 -0.239 0.000 2.072 295 E HA 0.228 4.547 4.350 -0.051 0.000 0.191 295 E C 2.459 178.984 176.600 -0.126 0.000 0.985 295 E CA 1.555 57.860 56.400 -0.158 0.000 0.801 295 E CB -0.828 28.796 29.700 -0.128 0.000 0.750 295 E HN 0.841 nan 8.360 nan 0.000 0.452 296 A N 0.222 122.968 122.820 -0.124 0.000 1.970 296 A HA 0.062 4.351 4.320 -0.051 0.000 0.216 296 A C 1.428 178.952 177.584 -0.101 0.000 1.170 296 A CA 1.192 53.166 52.037 -0.104 0.000 0.645 296 A CB 0.214 19.154 19.000 -0.100 0.000 0.816 296 A HN 0.431 nan 8.150 nan 0.000 0.447 297 E N -0.528 119.609 120.200 -0.105 0.000 3.651 297 E HA 0.129 4.449 4.350 -0.051 0.000 0.220 297 E C -2.190 174.372 176.600 -0.063 0.000 1.222 297 E CA -1.633 54.716 56.400 -0.085 0.000 1.114 297 E CB 1.105 30.755 29.700 -0.084 0.000 1.278 297 E HN 0.358 nan 8.360 nan 0.000 0.412 298 P HA -0.152 nan 4.420 nan 0.000 0.217 298 P C 0.811 178.097 177.300 -0.022 0.000 1.150 298 P CA 1.179 64.248 63.100 -0.053 0.000 0.832 298 P CB 0.544 32.202 31.700 -0.070 0.000 0.787 299 E N -0.061 120.109 120.200 -0.049 0.000 2.046 299 E HA -0.055 4.265 4.350 -0.051 0.000 0.190 299 E C 2.252 178.787 176.600 -0.109 0.000 0.982 299 E CA 0.793 57.151 56.400 -0.070 0.000 0.800 299 E CB -0.959 28.701 29.700 -0.067 0.000 0.756 299 E HN 0.231 nan 8.360 nan 0.000 0.449 300 I N -0.000 120.517 120.570 -0.088 0.000 2.179 300 I HA -0.300 3.839 4.170 -0.051 0.000 0.242 300 I C 2.130 178.157 176.117 -0.149 0.000 1.088 300 I CA 1.237 62.464 61.300 -0.120 0.000 1.357 300 I CB -0.248 37.731 38.000 -0.034 0.000 1.051 300 I HN 0.147 nan 8.210 nan 0.000 0.409 301 Y N 1.854 122.038 120.300 -0.195 0.000 2.128 301 Y HA -0.358 4.161 4.550 -0.052 0.000 0.284 301 Y C 2.378 178.183 175.900 -0.158 0.000 1.154 301 Y CA 2.302 60.287 58.100 -0.191 0.000 1.149 301 Y CB -0.373 37.980 38.460 -0.179 0.000 0.976 301 Y HN 0.212 nan 8.280 nan 0.000 0.505 302 N N 0.146 118.851 118.700 0.009 0.000 2.364 302 N HA -0.131 4.579 4.740 -0.051 0.000 0.183 302 N C 1.532 176.926 175.510 -0.194 0.000 1.022 302 N CA 1.041 54.056 53.050 -0.058 0.000 0.883 302 N CB -0.327 38.133 38.487 -0.046 0.000 0.965 302 N HN 0.411 nan 8.380 nan 0.000 0.438 303 A N -0.106 122.527 122.820 -0.312 0.000 2.167 303 A HA 0.161 4.450 4.320 -0.051 0.000 0.214 303 A C 0.697 178.122 177.584 -0.266 0.000 1.151 303 A CA 0.069 51.842 52.037 -0.440 0.000 0.735 303 A CB -0.340 18.004 19.000 -1.093 0.000 0.802 303 A HN 0.305 nan 8.150 nan 0.000 0.467 304 I N 2.039 122.459 120.570 -0.250 0.000 2.293 304 I HA 0.229 4.369 4.170 -0.051 0.000 0.299 304 I C 0.617 176.674 176.117 -0.101 0.000 1.153 304 I CA -0.006 61.210 61.300 -0.140 0.000 1.302 304 I CB -0.384 37.497 38.000 -0.198 0.000 1.460 304 I HN 0.477 nan 8.210 nan 0.000 0.552 305 R N 4.216 124.706 120.500 -0.017 0.000 2.829 305 R HA 0.475 4.784 4.340 -0.051 0.000 0.267 305 R C -0.585 175.756 176.300 0.068 0.000 1.051 305 R CA -1.203 54.885 56.100 -0.020 0.000 0.927 305 R CB 0.830 31.059 30.300 -0.119 0.000 1.292 305 R HN 0.257 nan 8.270 nan 0.000 0.445 306 R N 0.648 121.177 120.500 0.049 0.000 2.537 306 R HA -0.076 4.234 4.340 -0.051 0.000 0.281 306 R C -0.683 175.686 176.300 0.115 0.000 0.988 306 R CA 1.854 58.010 56.100 0.093 0.000 1.077 306 R CB -0.107 30.177 30.300 -0.028 0.000 0.932 306 R HN 0.809 nan 8.270 nan 0.000 0.409 307 D N -0.212 120.290 120.400 0.169 0.000 2.330 307 D HA -0.158 4.451 4.640 -0.051 0.000 0.168 307 D C -0.342 176.064 176.300 0.178 0.000 0.992 307 D CA 1.498 55.548 54.000 0.083 0.000 1.025 307 D CB -1.319 39.235 40.800 -0.410 0.000 1.089 307 D HN 0.680 nan 8.370 nan 0.000 0.487 308 A N 0.115 123.038 122.820 0.171 0.000 2.366 308 A HA 0.557 4.847 4.320 -0.051 0.000 0.249 308 A C -0.048 177.572 177.584 0.060 0.000 1.084 308 A CA 0.015 52.108 52.037 0.093 0.000 0.794 308 A CB 0.620 19.703 19.000 0.139 0.000 1.034 308 A HN 0.258 nan 8.150 nan 0.000 0.491 309 L N 1.823 123.017 121.223 -0.049 0.000 2.415 309 L HA 0.516 4.825 4.340 -0.051 0.000 0.268 309 L C -1.028 175.824 176.870 -0.030 0.000 0.984 309 L CA -0.068 54.704 54.840 -0.114 0.000 0.853 309 L CB 1.030 42.862 42.059 -0.378 0.000 1.215 309 L HN 0.622 nan 8.230 nan 0.000 0.419 310 L N 4.245 125.455 121.223 -0.022 0.000 2.371 310 L HA 0.440 4.750 4.340 -0.051 0.000 0.272 310 L C -0.002 176.818 176.870 -0.083 0.000 1.124 310 L CA -0.048 54.783 54.840 -0.015 0.000 0.816 310 L CB 0.907 42.956 42.059 -0.016 0.000 1.129 310 L HN 0.577 nan 8.230 nan 0.000 0.448 311 E N 2.503 122.668 120.200 -0.058 0.000 2.191 311 E HA 0.295 4.614 4.350 -0.051 0.000 0.263 311 E C -0.410 176.142 176.600 -0.079 0.000 0.881 311 E CA -0.516 55.817 56.400 -0.112 0.000 0.757 311 E CB 1.250 30.925 29.700 -0.041 0.000 1.147 311 E HN 0.614 nan 8.360 nan 0.000 0.414 312 N N -0.379 118.250 118.700 -0.119 0.000 2.828 312 N HA -0.206 4.503 4.740 -0.051 0.000 0.248 312 N C 0.049 175.516 175.510 -0.071 0.000 1.044 312 N CA 0.668 53.664 53.050 -0.090 0.000 0.851 312 N CB -1.238 37.211 38.487 -0.063 0.000 1.136 312 N HN 0.330 nan 8.380 nan 0.000 0.572 313 V N -2.302 117.563 119.914 -0.081 0.000 3.003 313 V HA 0.419 4.508 4.120 -0.051 0.000 0.305 313 V C 0.949 176.973 176.094 -0.117 0.000 1.078 313 V CA -0.166 62.075 62.300 -0.098 0.000 1.083 313 V CB 1.521 33.255 31.823 -0.149 0.000 1.039 313 V HN 0.072 nan 8.190 nan 0.000 0.481 314 T N 3.343 117.821 114.554 -0.127 0.000 2.729 314 T HA 0.500 4.819 4.350 -0.051 0.000 0.296 314 T C -0.177 174.433 174.700 -0.149 0.000 0.928 314 T CA -0.141 61.890 62.100 -0.114 0.000 1.045 314 T CB 0.779 69.596 68.868 -0.086 0.000 0.902 314 T HN 0.680 nan 8.240 nan 0.000 0.500 315 V N 5.766 125.607 119.914 -0.121 0.000 2.370 315 V HA 0.389 4.478 4.120 -0.051 0.000 0.283 315 V C 0.734 176.777 176.094 -0.085 0.000 1.023 315 V CA -1.029 61.199 62.300 -0.120 0.000 0.857 315 V CB 1.189 32.948 31.823 -0.105 0.000 0.985 315 V HN 0.766 nan 8.190 nan 0.000 0.443 316 R N 2.500 122.952 120.500 -0.081 0.000 2.726 316 R HA 0.361 4.670 4.340 -0.051 0.000 0.272 316 R C 1.707 177.980 176.300 -0.045 0.000 1.097 316 R CA 0.339 56.406 56.100 -0.056 0.000 1.198 316 R CB 0.396 30.666 30.300 -0.050 0.000 1.114 316 R HN 0.867 nan 8.270 nan 0.000 0.550 317 E N 1.512 121.691 120.200 -0.034 0.000 2.130 317 E HA -0.231 4.088 4.350 -0.051 0.000 0.196 317 E C 1.172 177.758 176.600 -0.024 0.000 0.998 317 E CA 1.988 58.372 56.400 -0.027 0.000 0.806 317 E CB -0.763 28.924 29.700 -0.021 0.000 0.738 317 E HN 0.810 nan 8.360 nan 0.000 0.459 318 D N -2.168 118.219 120.400 -0.023 0.000 2.349 318 D HA 0.252 4.861 4.640 -0.051 0.000 0.224 318 D C 1.475 177.763 176.300 -0.019 0.000 1.029 318 D CA 1.041 55.031 54.000 -0.017 0.000 0.879 318 D CB -0.004 40.788 40.800 -0.013 0.000 0.906 318 D HN 0.886 nan 8.370 nan 0.000 0.528 319 G N 0.025 108.806 108.800 -0.031 0.000 2.195 319 G HA2 -0.273 3.656 3.960 -0.051 0.000 0.246 319 G HA3 -0.273 3.656 3.960 -0.051 0.000 0.246 319 G C 0.535 175.406 174.900 -0.049 0.000 0.984 319 G CA 0.447 45.525 45.100 -0.036 0.000 0.633 319 G HN 0.794 nan 8.290 nan 0.000 0.525 320 T N -0.429 114.096 114.554 -0.048 0.000 2.860 320 T HA 0.650 4.969 4.350 -0.051 0.000 0.299 320 T C 0.438 175.062 174.700 -0.125 0.000 1.045 320 T CA -0.244 61.819 62.100 -0.060 0.000 1.071 320 T CB 1.810 70.660 68.868 -0.030 0.000 0.985 320 T HN 0.546 nan 8.240 nan 0.000 0.537 321 I N 1.761 122.207 120.570 -0.206 0.000 2.377 321 I HA 0.280 4.419 4.170 -0.051 0.000 0.293 321 I C -0.048 175.849 176.117 -0.367 0.000 0.987 321 I CA -0.775 60.284 61.300 -0.402 0.000 1.185 321 I CB 1.535 39.042 38.000 -0.821 0.000 1.341 321 I HN 0.651 nan 8.210 nan 0.000 0.455 322 D N 5.677 125.910 120.400 -0.279 0.000 2.479 322 D HA 0.178 4.787 4.640 -0.051 0.000 0.218 322 D C 0.560 176.775 176.300 -0.141 0.000 1.131 322 D CA -0.189 53.723 54.000 -0.145 0.000 0.916 322 D CB 0.400 41.155 40.800 -0.075 0.000 1.022 322 D HN 0.280 nan 8.370 nan 0.000 0.515 323 F N 1.129 121.089 119.950 0.016 0.000 2.451 323 F HA -0.043 4.453 4.527 -0.051 0.000 0.299 323 F C 1.814 177.617 175.800 0.004 0.000 1.101 323 F CA 0.539 58.547 58.000 0.014 0.000 1.436 323 F CB 0.147 39.172 39.000 0.042 0.000 1.074 323 F HN 0.315 nan 8.300 nan 0.000 0.553 324 D N -0.807 119.687 120.400 0.156 0.000 2.323 324 D HA -0.079 4.531 4.640 -0.051 0.000 0.209 324 D C 0.460 176.790 176.300 0.050 0.000 0.973 324 D CA 0.605 54.660 54.000 0.092 0.000 0.874 324 D CB -0.309 40.530 40.800 0.065 0.000 0.930 324 D HN 0.124 nan 8.370 nan 0.000 0.521 325 D N 0.110 120.527 120.400 0.029 0.000 2.352 325 D HA 0.188 4.797 4.640 -0.051 0.000 0.245 325 D C 1.016 177.317 176.300 0.002 0.000 1.224 325 D CA -0.172 53.830 54.000 0.003 0.000 0.879 325 D CB 0.774 41.562 40.800 -0.021 0.000 1.057 325 D HN 0.021 nan 8.370 nan 0.000 0.491 326 G N 2.343 111.145 108.800 0.002 0.000 3.448 326 G HA2 -0.009 3.921 3.960 -0.051 0.000 0.261 326 G HA3 -0.009 3.921 3.960 -0.051 0.000 0.261 326 G C 1.297 176.187 174.900 -0.017 0.000 1.173 326 G CA -0.269 44.829 45.100 -0.004 0.000 0.835 326 G HN 0.432 nan 8.290 nan 0.000 0.534 327 S N 0.605 116.293 115.700 -0.021 0.000 2.382 327 S HA -0.097 4.342 4.470 -0.051 0.000 0.228 327 S C 2.289 176.867 174.600 -0.036 0.000 1.027 327 S CA 1.092 59.276 58.200 -0.027 0.000 0.991 327 S CB -0.014 63.170 63.200 -0.027 0.000 0.823 327 S HN 0.483 nan 8.310 nan 0.000 0.469 328 K N -0.151 120.225 120.400 -0.040 0.000 2.103 328 K HA 0.084 4.373 4.320 -0.051 0.000 0.204 328 K C 0.767 177.332 176.600 -0.058 0.000 1.052 328 K CA 0.894 57.149 56.287 -0.052 0.000 0.945 328 K CB 0.129 32.595 32.500 -0.057 0.000 0.722 328 K HN 0.261 nan 8.250 nan 0.000 0.443 329 T N -1.417 113.109 114.554 -0.046 0.000 2.927 329 T HA 0.020 4.340 4.350 -0.051 0.000 0.350 329 T C -0.651 174.033 174.700 -0.027 0.000 1.746 329 T CA -0.656 61.417 62.100 -0.046 0.000 1.081 329 T CB 1.479 70.313 68.868 -0.057 0.000 1.551 329 T HN 0.123 nan 8.240 nan 0.000 0.489 330 E N 2.319 122.506 120.200 -0.022 0.000 2.274 330 E HA 0.052 4.371 4.350 -0.051 0.000 0.194 330 E C 1.159 177.754 176.600 -0.008 0.000 0.996 330 E CA 1.152 57.548 56.400 -0.007 0.000 0.840 330 E CB 0.026 29.725 29.700 -0.002 0.000 0.772 330 E HN 0.535 nan 8.360 nan 0.000 0.491 331 N N 1.063 119.752 118.700 -0.018 0.000 2.484 331 N HA -0.020 4.689 4.740 -0.051 0.000 0.245 331 N C -0.679 174.822 175.510 -0.014 0.000 1.184 331 N CA 0.219 53.258 53.050 -0.017 0.000 0.884 331 N CB -0.088 38.387 38.487 -0.021 0.000 1.182 331 N HN 0.162 nan 8.380 nan 0.000 0.493 332 T N -0.911 113.637 114.554 -0.011 0.000 2.940 332 T HA 0.205 4.524 4.350 -0.051 0.000 0.309 332 T C 0.210 174.885 174.700 -0.040 0.000 1.056 332 T CA -0.234 61.864 62.100 -0.004 0.000 1.137 332 T CB 1.309 70.195 68.868 0.029 0.000 0.976 332 T HN 0.110 nan 8.240 nan 0.000 0.547 333 R N 1.020 121.488 120.500 -0.053 0.000 2.799 333 R HA 0.755 5.065 4.340 -0.051 0.000 0.270 333 R C -1.521 174.759 176.300 -0.034 0.000 1.010 333 R CA -0.917 55.085 56.100 -0.163 0.000 0.916 333 R CB 2.230 32.281 30.300 -0.416 0.000 1.228 333 R HN 0.595 nan 8.270 nan 0.000 0.469 334 V N 1.236 121.134 119.914 -0.027 0.000 2.638 334 V HA 0.504 4.594 4.120 -0.051 0.000 0.306 334 V C -0.617 175.538 176.094 0.102 0.000 1.052 334 V CA -0.384 61.971 62.300 0.090 0.000 0.885 334 V CB 2.075 33.986 31.823 0.147 0.000 0.999 334 V HN 0.944 nan 8.190 nan 0.000 0.424 335 S N 6.323 122.085 115.700 0.104 0.000 2.608 335 S HA 0.916 5.355 4.470 -0.051 0.000 0.291 335 S C -1.001 173.504 174.600 -0.158 0.000 1.146 335 S CA -0.491 57.638 58.200 -0.119 0.000 1.043 335 S CB 1.683 64.751 63.200 -0.219 0.000 1.037 335 S HN 1.271 nan 8.310 nan 0.000 0.520 336 Y N -2.136 118.018 120.300 -0.243 0.000 2.552 336 Y HA 0.716 5.235 4.550 -0.051 0.000 0.337 336 Y C -3.296 172.311 175.900 -0.488 0.000 1.094 336 Y CA -2.852 54.988 58.100 -0.433 0.000 1.028 336 Y CB 0.344 38.542 38.460 -0.436 0.000 1.321 336 Y HN 0.462 nan 8.280 nan 0.000 0.456 337 P HA 0.099 nan 4.420 nan 0.000 0.269 337 P C 0.812 177.881 177.300 -0.386 0.000 1.215 337 P CA -0.116 62.712 63.100 -0.455 0.000 0.780 337 P CB 1.790 33.104 31.700 -0.643 0.000 0.898 338 I N 2.477 122.948 120.570 -0.164 0.000 2.614 338 I HA -0.267 3.873 4.170 -0.051 0.000 0.258 338 I C 1.729 177.880 176.117 0.056 0.000 1.189 338 I CA 1.045 62.342 61.300 -0.004 0.000 1.462 338 I CB -0.252 37.764 38.000 0.026 0.000 1.092 338 I HN 0.322 nan 8.210 nan 0.000 0.442 339 Y N -1.569 118.806 120.300 0.125 0.000 2.632 339 Y HA -0.024 4.495 4.550 -0.051 0.000 0.301 339 Y C 1.918 177.925 175.900 0.179 0.000 1.172 339 Y CA 0.460 58.637 58.100 0.127 0.000 1.328 339 Y CB -1.850 36.674 38.460 0.107 0.000 1.016 339 Y HN 0.254 nan 8.280 nan 0.000 0.529 340 H N 0.262 119.175 119.070 -0.262 0.000 2.559 340 H HA 0.079 4.604 4.556 -0.051 0.000 0.273 340 H C -0.014 175.210 175.328 -0.173 0.000 1.000 340 H CA -0.091 55.827 56.048 -0.217 0.000 1.195 340 H CB 0.392 29.940 29.762 -0.357 0.000 1.368 340 H HN 0.211 nan 8.280 nan 0.000 0.592 341 I N 1.382 121.975 120.570 0.037 0.000 2.353 341 I HA -0.037 4.103 4.170 -0.051 0.000 0.293 341 I C 0.690 176.827 176.117 0.033 0.000 0.992 341 I CA -0.256 61.047 61.300 0.006 0.000 1.268 341 I CB 1.600 39.625 38.000 0.042 0.000 1.387 341 I HN 0.065 nan 8.210 nan 0.000 0.478 342 D N 3.303 123.705 120.400 0.004 0.000 2.149 342 D HA -0.106 4.504 4.640 -0.051 0.000 0.201 342 D C 0.785 177.098 176.300 0.021 0.000 0.972 342 D CA 1.537 55.545 54.000 0.013 0.000 0.835 342 D CB 0.113 40.907 40.800 -0.009 0.000 0.966 342 D HN 0.376 nan 8.370 nan 0.000 0.476 343 N N 0.407 119.115 118.700 0.012 0.000 2.816 343 N HA 0.259 4.968 4.740 -0.051 0.000 0.236 343 N C -0.878 174.644 175.510 0.020 0.000 1.076 343 N CA -0.362 52.695 53.050 0.012 0.000 0.902 343 N CB 0.017 38.503 38.487 -0.002 0.000 1.149 343 N HN 0.108 nan 8.380 nan 0.000 0.506 344 I N -1.069 119.523 120.570 0.037 0.000 2.892 344 I HA 0.616 4.756 4.170 -0.051 0.000 0.306 344 I C -0.570 175.573 176.117 0.043 0.000 1.078 344 I CA -1.203 60.124 61.300 0.045 0.000 1.032 344 I CB 1.724 39.767 38.000 0.071 0.000 1.229 344 I HN -0.212 nan 8.210 nan 0.000 0.435 345 V N 4.149 124.088 119.914 0.042 0.000 2.521 345 V HA 0.260 4.349 4.120 -0.051 0.000 0.286 345 V C 0.200 176.328 176.094 0.056 0.000 1.034 345 V CA 0.125 62.450 62.300 0.042 0.000 1.045 345 V CB 0.020 31.866 31.823 0.038 0.000 0.974 345 V HN 0.917 nan 8.190 nan 0.000 0.480 346 K N 5.035 125.465 120.400 0.050 0.000 2.556 346 K HA 0.613 4.902 4.320 -0.051 0.000 0.274 346 K C -2.408 174.218 176.600 0.043 0.000 0.966 346 K CA -1.367 54.953 56.287 0.056 0.000 0.865 346 K CB 1.555 34.092 32.500 0.061 0.000 1.444 346 K HN 0.288 nan 8.250 nan 0.000 0.433 347 P HA 0.087 nan 4.420 nan 0.000 0.245 347 P C -0.434 176.907 177.300 0.068 0.000 1.206 347 P CA 0.110 63.242 63.100 0.054 0.000 0.781 347 P CB 0.315 32.042 31.700 0.044 0.000 0.994 348 V N 0.321 120.273 119.914 0.063 0.000 2.540 348 V HA 0.197 4.286 4.120 -0.051 0.000 0.302 348 V C 0.234 176.378 176.094 0.083 0.000 1.035 348 V CA -0.520 61.824 62.300 0.074 0.000 0.873 348 V CB 1.949 33.804 31.823 0.053 0.000 0.992 348 V HN -0.105 nan 8.190 nan 0.000 0.428 349 S N 5.788 121.552 115.700 0.106 0.000 3.530 349 S HA 0.325 4.764 4.470 -0.051 0.000 0.279 349 S C -0.060 174.627 174.600 0.144 0.000 1.280 349 S CA -0.365 57.901 58.200 0.111 0.000 0.946 349 S CB -0.679 62.583 63.200 0.104 0.000 1.501 349 S HN 0.818 nan 8.310 nan 0.000 0.498 350 K N -0.159 120.309 120.400 0.113 0.000 2.575 350 K HA 0.851 5.140 4.320 -0.051 0.000 0.279 350 K C -1.077 175.554 176.600 0.051 0.000 0.969 350 K CA -1.116 55.245 56.287 0.124 0.000 0.868 350 K CB 1.330 33.924 32.500 0.156 0.000 1.457 350 K HN 0.258 nan 8.250 nan 0.000 0.426 351 A N 0.851 123.679 122.820 0.014 0.000 2.593 351 A HA 0.817 5.106 4.320 -0.051 0.000 0.304 351 A C -0.203 177.331 177.584 -0.082 0.000 1.233 351 A CA -0.408 51.610 52.037 -0.033 0.000 0.661 351 A CB 0.541 19.511 19.000 -0.050 0.000 1.338 351 A HN 0.896 nan 8.150 nan 0.000 0.495 352 G N -1.076 107.670 108.800 -0.091 0.000 2.486 352 G HA2 0.461 4.390 3.960 -0.051 0.000 0.272 352 G HA3 0.461 4.390 3.960 -0.051 0.000 0.272 352 G C -0.226 174.544 174.900 -0.217 0.000 1.426 352 G CA -0.353 44.672 45.100 -0.125 0.000 1.058 352 G HN 0.678 nan 8.290 nan 0.000 0.531 353 H N -0.155 118.939 119.070 0.039 0.000 2.683 353 H HA 0.362 4.887 4.556 -0.051 0.000 0.339 353 H C 0.753 176.025 175.328 -0.094 0.000 1.081 353 H CA 0.191 56.291 56.048 0.086 0.000 1.432 353 H CB 0.944 30.926 29.762 0.367 0.000 1.462 353 H HN 0.543 nan 8.280 nan 0.000 0.557 354 A N 2.414 125.036 122.820 -0.331 0.000 2.450 354 A HA 0.152 4.441 4.320 -0.051 0.000 0.255 354 A C 1.251 178.867 177.584 0.053 0.000 1.096 354 A CA 0.078 51.933 52.037 -0.302 0.000 0.778 354 A CB 0.023 18.639 19.000 -0.641 0.000 1.031 354 A HN 0.864 nan 8.150 nan 0.000 0.494 355 T N -0.943 113.623 114.554 0.021 0.000 3.001 355 T HA 0.250 4.569 4.350 -0.051 0.000 0.251 355 T C 0.366 175.099 174.700 0.055 0.000 1.040 355 T CA 0.096 62.239 62.100 0.072 0.000 0.985 355 T CB 0.127 69.028 68.868 0.055 0.000 1.011 355 T HN 0.467 nan 8.240 nan 0.000 0.509 356 K N 1.805 122.200 120.400 -0.009 0.000 2.463 356 K HA 0.638 4.928 4.320 -0.051 0.000 0.255 356 K C -1.564 174.993 176.600 -0.072 0.000 0.942 356 K CA -0.563 55.728 56.287 0.006 0.000 0.814 356 K CB 2.884 35.318 32.500 -0.110 0.000 1.122 356 K HN 0.012 nan 8.250 nan 0.000 0.425 357 V N 5.094 125.017 119.914 0.015 0.000 2.378 357 V HA 0.470 4.560 4.120 -0.051 0.000 0.288 357 V C -0.119 175.936 176.094 -0.064 0.000 1.016 357 V CA -0.772 61.525 62.300 -0.006 0.000 0.840 357 V CB 1.288 33.141 31.823 0.049 0.000 0.994 357 V HN 0.600 nan 8.190 nan 0.000 0.431 358 I N 5.256 125.783 120.570 -0.072 0.000 2.378 358 I HA 0.468 4.607 4.170 -0.051 0.000 0.291 358 I C -0.969 175.292 176.117 0.240 0.000 0.992 358 I CA -0.372 60.917 61.300 -0.019 0.000 1.154 358 I CB 1.631 39.535 38.000 -0.161 0.000 1.315 358 I HN 0.357 nan 8.210 nan 0.000 0.448 359 F N 6.676 126.678 119.950 0.088 0.000 2.361 359 F HA 0.437 4.931 4.527 -0.056 0.000 0.364 359 F C 0.139 175.906 175.800 -0.055 0.000 1.120 359 F CA -1.058 56.897 58.000 -0.075 0.000 1.102 359 F CB 0.557 39.575 39.000 0.031 0.000 1.183 359 F HN 0.141 nan 8.300 nan 0.000 0.476 360 L N 2.647 123.914 121.223 0.073 0.000 2.350 360 L HA 0.603 4.912 4.340 -0.051 0.000 0.275 360 L C 0.532 177.446 176.870 0.075 0.000 1.099 360 L CA -0.218 54.668 54.840 0.076 0.000 0.808 360 L CB 1.512 43.600 42.059 0.049 0.000 1.149 360 L HN 0.560 nan 8.230 nan 0.000 0.442 361 T N 1.502 116.141 114.554 0.143 0.000 2.923 361 T HA 0.669 4.989 4.350 -0.051 0.000 0.311 361 T C -1.256 173.528 174.700 0.140 0.000 1.183 361 T CA -0.468 61.743 62.100 0.184 0.000 1.020 361 T CB 1.612 70.702 68.868 0.370 0.000 1.165 361 T HN 0.651 nan 8.240 nan 0.000 0.482 362 A N 3.272 126.155 122.820 0.105 0.000 2.412 362 A HA 0.514 4.804 4.320 -0.051 0.000 0.334 362 A C -0.318 177.471 177.584 0.342 0.000 1.419 362 A CA -0.528 51.605 52.037 0.160 0.000 0.930 362 A CB 0.134 19.211 19.000 0.128 0.000 1.149 362 A HN 0.741 nan 8.150 nan 0.000 0.515 363 D N 3.212 123.882 120.400 0.449 0.000 2.402 363 D HA 0.418 5.027 4.640 -0.051 0.000 0.235 363 D C 1.141 177.848 176.300 0.678 0.000 1.226 363 D CA 0.419 54.785 54.000 0.610 0.000 0.918 363 D CB 0.981 42.156 40.800 0.624 0.000 1.043 363 D HN 0.431 nan 8.370 nan 0.000 0.506 364 A N 3.435 126.516 122.820 0.434 0.000 2.172 364 A HA -0.077 4.212 4.320 -0.051 0.000 0.216 364 A C 1.481 178.990 177.584 -0.126 0.000 1.154 364 A CA 0.532 52.479 52.037 -0.150 0.000 0.701 364 A CB -0.588 18.035 19.000 -0.629 0.000 0.789 364 A HN 0.596 nan 8.150 nan 0.000 0.465 365 F N -0.327 119.738 119.950 0.192 0.000 2.661 365 F HA 0.253 4.752 4.527 -0.046 0.000 0.298 365 F C 1.884 177.824 175.800 0.233 0.000 1.137 365 F CA 0.637 58.742 58.000 0.176 0.000 1.454 365 F CB -0.257 38.859 39.000 0.195 0.000 1.103 365 F HN 0.338 nan 8.300 nan 0.000 0.577 366 G N 0.577 109.658 108.800 0.468 0.000 2.273 366 G HA2 -0.248 3.681 3.960 -0.051 0.000 0.280 366 G HA3 -0.248 3.681 3.960 -0.051 0.000 0.280 366 G C 0.694 175.914 174.900 0.534 0.000 1.047 366 G CA 0.467 45.858 45.100 0.485 0.000 0.869 366 G HN 0.284 nan 8.290 nan 0.000 0.502 367 V N -0.530 119.631 119.914 0.412 0.000 2.908 367 V HA 0.314 4.404 4.120 -0.051 0.000 0.240 367 V C 1.717 178.037 176.094 0.378 0.000 1.117 367 V CA 0.788 63.291 62.300 0.337 0.000 1.133 367 V CB 0.023 31.840 31.823 -0.010 0.000 0.857 367 V HN 0.395 nan 8.190 nan 0.000 0.478 368 L N 2.208 123.543 121.223 0.186 0.000 2.417 368 L HA 0.298 4.607 4.340 -0.051 0.000 0.268 368 L C -2.277 174.669 176.870 0.126 0.000 1.158 368 L CA -1.578 53.300 54.840 0.063 0.000 0.819 368 L CB 0.389 42.476 42.059 0.048 0.000 1.112 368 L HN 0.114 nan 8.230 nan 0.000 0.458 369 P HA 0.140 nan 4.420 nan 0.000 0.272 369 P C -2.181 175.146 177.300 0.045 0.000 1.223 369 P CA -1.402 61.720 63.100 0.037 0.000 0.784 369 P CB 0.141 31.825 31.700 -0.028 0.000 0.923 370 P HA -0.129 nan 4.420 nan 0.000 0.216 370 P C 0.200 177.514 177.300 0.023 0.000 1.150 370 P CA 1.452 64.569 63.100 0.028 0.000 0.843 370 P CB 0.250 31.956 31.700 0.010 0.000 0.787 371 V N -1.802 118.117 119.914 0.008 0.000 2.932 371 V HA 0.571 4.660 4.120 -0.051 0.000 0.307 371 V C -1.498 174.598 176.094 0.003 0.000 1.147 371 V CA -0.502 61.809 62.300 0.018 0.000 0.951 371 V CB 2.290 34.118 31.823 0.008 0.000 1.031 371 V HN 0.088 nan 8.190 nan 0.000 0.426 372 S N 6.386 122.104 115.700 0.030 0.000 2.541 372 S HA 0.692 5.131 4.470 -0.051 0.000 0.271 372 S C -1.071 173.550 174.600 0.034 0.000 1.133 372 S CA -1.015 57.185 58.200 -0.001 0.000 0.876 372 S CB 2.200 65.376 63.200 -0.041 0.000 1.105 372 S HN 0.785 nan 8.310 nan 0.000 0.470 373 R N 1.470 121.960 120.500 -0.017 0.000 2.265 373 R HA 0.436 4.746 4.340 -0.051 0.000 0.314 373 R C -0.731 175.462 176.300 -0.179 0.000 1.053 373 R CA -0.365 55.643 56.100 -0.153 0.000 0.931 373 R CB 0.583 30.810 30.300 -0.120 0.000 1.024 373 R HN 0.666 nan 8.270 nan 0.000 0.457 374 L N 2.317 123.385 121.223 -0.260 0.000 2.343 374 L HA 0.293 4.602 4.340 -0.051 0.000 0.275 374 L C 1.260 178.048 176.870 -0.137 0.000 1.056 374 L CA -0.624 54.130 54.840 -0.144 0.000 0.804 374 L CB 1.595 43.588 42.059 -0.110 0.000 1.203 374 L HN 0.692 nan 8.230 nan 0.000 0.440 375 T N -0.940 113.577 114.554 -0.062 0.000 2.726 375 T HA 0.267 4.586 4.350 -0.051 0.000 0.294 375 T C 1.222 175.902 174.700 -0.032 0.000 1.013 375 T CA -0.039 62.029 62.100 -0.052 0.000 0.996 375 T CB 1.275 70.125 68.868 -0.030 0.000 1.016 375 T HN 0.655 nan 8.240 nan 0.000 0.529 376 A N 0.779 123.580 122.820 -0.030 0.000 1.883 376 A HA -0.085 4.204 4.320 -0.051 0.000 0.217 376 A C 2.046 179.648 177.584 0.031 0.000 1.186 376 A CA 1.837 53.866 52.037 -0.012 0.000 0.624 376 A CB -1.105 17.884 19.000 -0.018 0.000 0.822 376 A HN 0.891 nan 8.150 nan 0.000 0.444 377 D N -0.628 119.790 120.400 0.030 0.000 2.144 377 D HA -0.101 4.508 4.640 -0.051 0.000 0.200 377 D C 2.214 178.576 176.300 0.103 0.000 0.978 377 D CA 1.218 55.251 54.000 0.054 0.000 0.833 377 D CB -0.389 40.423 40.800 0.019 0.000 0.961 377 D HN 0.609 nan 8.370 nan 0.000 0.470 378 Q N -0.147 119.713 119.800 0.100 0.000 2.124 378 Q HA -0.093 4.216 4.340 -0.051 0.000 0.202 378 Q C 2.008 178.240 176.000 0.386 0.000 0.977 378 Q CA 1.344 57.278 55.803 0.217 0.000 0.850 378 Q CB -0.082 28.769 28.738 0.188 0.000 0.901 378 Q HN 0.241 nan 8.270 nan 0.000 0.429 379 T N 1.064 115.775 114.554 0.261 0.000 2.684 379 T HA -0.202 4.117 4.350 -0.051 0.000 0.267 379 T C 1.753 176.727 174.700 0.457 0.000 1.036 379 T CA 1.316 63.620 62.100 0.339 0.000 1.148 379 T CB -0.175 68.751 68.868 0.096 0.000 0.863 379 T HN 0.327 nan 8.240 nan 0.000 0.436 380 Q N -0.562 119.408 119.800 0.284 0.000 2.084 380 Q HA -0.116 4.193 4.340 -0.051 0.000 0.202 380 Q C 2.104 178.272 176.000 0.281 0.000 0.978 380 Q CA 1.458 57.418 55.803 0.261 0.000 0.844 380 Q CB -0.305 28.535 28.738 0.170 0.000 0.898 380 Q HN 0.625 nan 8.270 nan 0.000 0.426 381 Y N 0.604 120.968 120.300 0.107 0.000 2.128 381 Y HA -0.280 4.257 4.550 -0.022 0.000 0.284 381 Y C 2.172 178.075 175.900 0.004 0.000 1.154 381 Y CA 1.794 59.845 58.100 -0.081 0.000 1.149 381 Y CB -0.071 38.170 38.460 -0.365 0.000 0.976 381 Y HN 0.210 nan 8.280 nan 0.000 0.505 382 H N -1.752 117.588 119.070 0.450 0.000 2.470 382 H HA -0.114 4.407 4.556 -0.057 0.000 0.289 382 H C 1.991 177.392 175.328 0.122 0.000 1.033 382 H CA 1.342 57.662 56.048 0.453 0.000 1.331 382 H CB -0.455 29.717 29.762 0.683 0.000 1.414 382 H HN 0.430 nan 8.280 nan 0.000 0.545 383 F N 1.452 121.426 119.950 0.041 0.000 2.146 383 F HA -0.130 4.364 4.527 -0.055 0.000 0.298 383 F C 2.237 177.780 175.800 -0.429 0.000 1.096 383 F CA 0.896 58.688 58.000 -0.346 0.000 1.275 383 F CB -0.486 38.444 39.000 -0.116 0.000 1.008 383 F HN -0.037 nan 8.300 nan 0.000 0.480 384 L N -0.996 120.059 121.223 -0.280 0.000 2.093 384 L HA -0.190 4.119 4.340 -0.051 0.000 0.208 384 L C 2.499 179.084 176.870 -0.474 0.000 1.085 384 L CA 1.202 55.712 54.840 -0.550 0.000 0.755 384 L CB -0.818 40.816 42.059 -0.709 0.000 0.904 384 L HN 0.043 nan 8.230 nan 0.000 0.435 385 S N -0.117 115.425 115.700 -0.262 0.000 2.348 385 S HA -0.073 4.366 4.470 -0.051 0.000 0.221 385 S C 1.390 175.964 174.600 -0.043 0.000 1.033 385 S CA 0.979 59.164 58.200 -0.024 0.000 1.010 385 S CB -0.565 62.733 63.200 0.164 0.000 0.891 385 S HN 0.617 nan 8.310 nan 0.000 0.442 386 G N 1.812 110.340 108.800 -0.453 0.000 2.350 386 G HA2 -0.275 3.655 3.960 -0.051 0.000 0.298 386 G HA3 -0.275 3.655 3.960 -0.051 0.000 0.298 386 G C -0.197 174.607 174.900 -0.161 0.000 1.037 386 G CA 0.156 44.744 45.100 -0.853 0.000 1.074 386 G HN 0.430 nan 8.290 nan 0.000 0.511 387 F N 1.199 121.136 119.950 -0.022 0.000 2.412 387 F HA 0.738 5.237 4.527 -0.046 0.000 0.348 387 F C 0.489 176.338 175.800 0.081 0.000 1.102 387 F CA 0.413 58.331 58.000 -0.136 0.000 1.196 387 F CB 1.936 40.882 39.000 -0.089 0.000 1.144 387 F HN 0.225 nan 8.300 nan 0.000 0.541 388 T N 3.625 117.538 114.554 -1.067 0.000 2.762 388 T HA 0.822 5.141 4.350 -0.051 0.000 0.301 388 T C -1.672 172.343 174.700 -1.143 0.000 1.299 388 T CA -0.182 61.288 62.100 -1.050 0.000 1.005 388 T CB 1.189 69.888 68.868 -0.281 0.000 1.377 388 T HN 1.043 nan 8.240 nan 0.000 0.504 389 A N 0.491 122.988 122.820 -0.539 0.000 2.566 389 A HA 0.986 5.275 4.320 -0.051 0.000 0.292 389 A C -0.838 176.701 177.584 -0.076 0.000 1.112 389 A CA -0.332 51.590 52.037 -0.192 0.000 0.707 389 A CB 1.322 20.399 19.000 0.129 0.000 1.302 389 A HN 1.258 nan 8.150 nan 0.000 0.409 390 K N 0.365 120.678 120.400 -0.145 0.000 2.435 390 K HA 0.742 5.032 4.320 -0.051 0.000 0.251 390 K C -1.010 175.371 176.600 -0.365 0.000 0.954 390 K CA -0.631 55.541 56.287 -0.193 0.000 0.820 390 K CB 1.219 33.667 32.500 -0.086 0.000 1.292 390 K HN 0.815 nan 8.250 nan 0.000 0.436 391 L N 2.576 123.500 121.223 -0.499 0.000 2.385 391 L HA 0.301 4.610 4.340 -0.051 0.000 0.285 391 L C 1.619 178.351 176.870 -0.230 0.000 1.125 391 L CA -0.349 54.233 54.840 -0.429 0.000 0.890 391 L CB 0.826 42.581 42.059 -0.506 0.000 1.251 391 L HN 0.983 nan 8.230 nan 0.000 0.445 392 A N 2.561 125.269 122.820 -0.186 0.000 2.167 392 A HA 0.075 4.364 4.320 -0.051 0.000 0.214 392 A C 1.847 179.376 177.584 -0.091 0.000 1.151 392 A CA 1.033 53.002 52.037 -0.113 0.000 0.735 392 A CB -0.108 18.837 19.000 -0.091 0.000 0.802 392 A HN 0.768 nan 8.150 nan 0.000 0.467 393 G N -1.810 106.927 108.800 -0.105 0.000 3.233 393 G HA2 0.207 4.136 3.960 -0.051 0.000 0.234 393 G HA3 0.207 4.136 3.960 -0.051 0.000 0.234 393 G C 1.044 175.904 174.900 -0.066 0.000 1.137 393 G CA 0.860 45.914 45.100 -0.077 0.000 0.763 393 G HN 0.310 nan 8.290 nan 0.000 0.549 394 T N 1.096 115.608 114.554 -0.071 0.000 2.665 394 T HA -0.127 4.192 4.350 -0.051 0.000 0.268 394 T C 2.537 177.218 174.700 -0.032 0.000 1.035 394 T CA 2.138 64.208 62.100 -0.051 0.000 1.151 394 T CB -0.208 68.636 68.868 -0.040 0.000 0.862 394 T HN 0.566 nan 8.240 nan 0.000 0.438 395 E N 1.253 121.436 120.200 -0.029 0.000 2.333 395 E HA -0.092 4.227 4.350 -0.051 0.000 0.198 395 E C 1.964 178.551 176.600 -0.022 0.000 1.007 395 E CA 0.899 57.286 56.400 -0.022 0.000 0.845 395 E CB -0.602 29.085 29.700 -0.022 0.000 0.766 395 E HN 0.568 nan 8.360 nan 0.000 0.507 396 R N -1.770 118.714 120.500 -0.027 0.000 2.432 396 R HA 0.337 4.646 4.340 -0.051 0.000 0.260 396 R C 1.253 177.539 176.300 -0.024 0.000 0.935 396 R CA 0.371 56.457 56.100 -0.024 0.000 1.080 396 R CB 0.654 30.939 30.300 -0.026 0.000 1.155 396 R HN 0.449 nan 8.270 nan 0.000 0.531 397 G N 2.225 111.010 108.800 -0.026 0.000 2.160 397 G HA2 -0.267 3.662 3.960 -0.051 0.000 0.251 397 G HA3 -0.267 3.662 3.960 -0.051 0.000 0.251 397 G C 0.118 174.999 174.900 -0.031 0.000 1.008 397 G CA 0.708 45.794 45.100 -0.024 0.000 0.724 397 G HN 0.451 nan 8.290 nan 0.000 0.514 398 I N -4.135 116.409 120.570 -0.044 0.000 3.042 398 I HA 0.826 4.965 4.170 -0.051 0.000 0.310 398 I C 1.284 177.350 176.117 -0.086 0.000 1.117 398 I CA -0.421 60.846 61.300 -0.054 0.000 1.003 398 I CB 1.379 39.351 38.000 -0.046 0.000 1.228 398 I HN 0.097 nan 8.210 nan 0.000 0.443 399 T N -1.312 113.180 114.554 -0.104 0.000 2.706 399 T HA 0.009 4.328 4.350 -0.051 0.000 0.255 399 T C 0.801 175.384 174.700 -0.196 0.000 1.048 399 T CA 1.139 63.138 62.100 -0.168 0.000 1.153 399 T CB -0.526 68.238 68.868 -0.174 0.000 0.865 399 T HN 0.913 nan 8.240 nan 0.000 0.414 400 E N 2.264 122.367 120.200 -0.162 0.000 2.222 400 E HA -0.123 4.196 4.350 -0.051 0.000 0.189 400 E C -2.367 174.087 176.600 -0.244 0.000 1.415 400 E CA -0.270 56.037 56.400 -0.156 0.000 0.689 400 E CB -0.651 28.987 29.700 -0.104 0.000 1.107 400 E HN 0.443 nan 8.360 nan 0.000 0.350 401 P HA 0.001 nan 4.420 nan 0.000 0.267 401 P C -0.723 176.323 177.300 -0.424 0.000 1.205 401 P CA 0.308 63.035 63.100 -0.620 0.000 0.765 401 P CB 1.258 32.248 31.700 -1.184 0.000 0.828 402 T N 5.836 120.250 114.554 -0.233 0.000 2.847 402 T HA 0.411 4.730 4.350 -0.051 0.000 0.291 402 T C -2.463 172.288 174.700 0.085 0.000 0.998 402 T CA -1.539 60.552 62.100 -0.015 0.000 0.967 402 T CB 1.417 70.260 68.868 -0.041 0.000 0.954 402 T HN 0.328 nan 8.240 nan 0.000 0.441 403 P HA 0.433 nan 4.420 nan 0.000 0.282 403 P C -0.843 176.431 177.300 -0.042 0.000 1.249 403 P CA -0.392 62.818 63.100 0.183 0.000 0.806 403 P CB 0.886 32.773 31.700 0.311 0.000 0.984 404 T N 2.584 116.972 114.554 -0.275 0.000 2.841 404 T HA 0.515 4.835 4.350 -0.051 0.000 0.285 404 T C -0.848 173.616 174.700 -0.393 0.000 0.991 404 T CA -0.038 61.938 62.100 -0.207 0.000 0.966 404 T CB 0.218 69.002 68.868 -0.139 0.000 0.962 404 T HN 0.106 nan 8.240 nan 0.000 0.438 405 F N 2.074 122.030 119.950 0.009 0.000 2.403 405 F HA 0.582 5.077 4.527 -0.053 0.000 0.355 405 F C 0.657 176.426 175.800 -0.050 0.000 1.119 405 F CA -0.710 57.277 58.000 -0.022 0.000 1.007 405 F CB 1.796 40.776 39.000 -0.033 0.000 1.194 405 F HN 0.415 nan 8.300 nan 0.000 0.443 406 S N 3.106 118.828 115.700 0.036 0.000 2.756 406 S HA 0.746 5.185 4.470 -0.051 0.000 0.303 406 S C -0.317 174.192 174.600 -0.152 0.000 1.135 406 S CA -0.629 57.557 58.200 -0.025 0.000 1.066 406 S CB 0.497 63.684 63.200 -0.022 0.000 1.008 406 S HN 0.810 nan 8.310 nan 0.000 0.482 407 A N 2.805 125.544 122.820 -0.136 0.000 2.565 407 A HA 0.336 4.625 4.320 -0.051 0.000 0.237 407 A C 1.408 178.683 177.584 -0.515 0.000 1.053 407 A CA 0.568 52.412 52.037 -0.321 0.000 0.755 407 A CB -1.195 17.676 19.000 -0.216 0.000 0.980 407 A HN 1.924 nan 8.150 nan 0.000 0.506 408 C N -0.060 118.665 119.300 -0.959 0.000 4.326 408 C HA -0.219 4.210 4.460 -0.051 0.000 0.284 408 C C 0.675 175.373 174.990 -0.486 0.000 1.419 408 C CA 0.577 58.805 59.018 -1.316 0.000 1.920 408 C CB -3.294 23.964 27.740 -0.804 0.000 1.306 408 C HN 1.668 nan 8.230 nan 0.000 0.786 409 F N -1.887 117.891 119.950 -0.286 0.000 3.093 409 F HA -0.078 4.417 4.527 -0.054 0.000 0.287 409 F C 1.063 177.038 175.800 0.291 0.000 0.882 409 F CA 1.748 59.769 58.000 0.036 0.000 1.063 409 F CB -1.598 37.478 39.000 0.128 0.000 1.097 409 F HN 0.884 nan 8.300 nan 0.000 0.604 410 G N -1.687 107.257 108.800 0.240 0.000 5.362 410 G HA2 0.498 4.428 3.960 -0.051 0.000 0.208 410 G HA3 0.498 4.428 3.960 -0.051 0.000 0.208 410 G C 0.613 175.491 174.900 -0.037 0.000 1.166 410 G CA 0.043 45.315 45.100 0.286 0.000 0.659 410 G HN 0.664 nan 8.290 nan 0.000 0.249 411 A N 0.475 123.229 122.820 -0.111 0.000 1.972 411 A HA 0.296 4.585 4.320 -0.051 0.000 0.219 411 A C 2.680 180.147 177.584 -0.195 0.000 1.169 411 A CA 2.421 54.412 52.037 -0.077 0.000 0.635 411 A CB -0.305 18.710 19.000 0.024 0.000 0.810 411 A HN 1.422 nan 8.150 nan 0.000 0.446 412 A N -1.313 121.209 122.820 -0.497 0.000 2.076 412 A HA 0.036 4.325 4.320 -0.051 0.000 0.220 412 A C 1.425 178.564 177.584 -0.742 0.000 1.160 412 A CA 1.487 53.088 52.037 -0.728 0.000 0.653 412 A CB -0.630 17.753 19.000 -1.028 0.000 0.801 412 A HN 0.563 nan 8.150 nan 0.000 0.455 413 F N -1.125 118.804 119.950 -0.034 0.000 2.682 413 F HA 0.371 4.867 4.527 -0.052 0.000 0.308 413 F C 0.265 175.939 175.800 -0.210 0.000 1.093 413 F CA -0.812 57.121 58.000 -0.112 0.000 1.244 413 F CB -0.229 38.718 39.000 -0.088 0.000 1.052 413 F HN -0.102 nan 8.300 nan 0.000 0.573 414 L N 0.470 121.656 121.223 -0.063 0.000 2.360 414 L HA 0.212 4.521 4.340 -0.051 0.000 0.276 414 L C 1.082 178.006 176.870 0.091 0.000 1.121 414 L CA -0.029 54.764 54.840 -0.078 0.000 0.845 414 L CB 1.034 43.016 42.059 -0.128 0.000 1.143 414 L HN 0.014 nan 8.230 nan 0.000 0.452 415 S N 3.269 118.977 115.700 0.012 0.000 2.517 415 S HA 0.315 4.754 4.470 -0.051 0.000 0.214 415 S C 0.448 174.796 174.600 -0.420 0.000 0.991 415 S CA -0.075 57.868 58.200 -0.428 0.000 0.906 415 S CB 0.198 63.006 63.200 -0.653 0.000 0.789 415 S HN 0.368 nan 8.310 nan 0.000 0.513 416 L N 0.349 121.605 121.223 0.054 0.000 2.271 416 L HA 0.475 4.785 4.340 -0.051 0.000 0.265 416 L C 0.346 177.199 176.870 -0.028 0.000 1.013 416 L CA -1.105 53.740 54.840 0.008 0.000 0.820 416 L CB 0.548 42.496 42.059 -0.185 0.000 1.352 416 L HN 0.204 nan 8.230 nan 0.000 0.443 417 H N 1.430 120.299 119.070 -0.334 0.000 2.928 417 H HA 0.024 4.549 4.556 -0.053 0.000 0.338 417 H C -1.930 173.106 175.328 -0.486 0.000 1.047 417 H CA -0.921 54.655 56.048 -0.787 0.000 1.435 417 H CB 1.762 31.241 29.762 -0.470 0.000 1.428 417 H HN 0.264 nan 8.280 nan 0.000 0.590 418 P HA -0.204 nan 4.420 nan 0.000 0.216 418 P C 1.508 178.804 177.300 -0.006 0.000 1.154 418 P CA 2.786 65.650 63.100 -0.394 0.000 0.865 418 P CB -0.050 31.304 31.700 -0.576 0.000 0.789 419 T N -3.418 111.225 114.554 0.148 0.000 2.849 419 T HA -0.215 4.105 4.350 -0.051 0.000 0.270 419 T C 1.796 176.533 174.700 0.063 0.000 1.066 419 T CA 1.152 63.331 62.100 0.132 0.000 1.130 419 T CB -0.959 67.984 68.868 0.126 0.000 0.864 419 T HN 0.253 nan 8.240 nan 0.000 0.481 420 Q N -0.134 119.666 119.800 -0.001 0.000 2.119 420 Q HA -0.045 4.264 4.340 -0.051 0.000 0.201 420 Q C 1.986 177.883 176.000 -0.171 0.000 0.972 420 Q CA 1.504 57.218 55.803 -0.149 0.000 0.847 420 Q CB -0.347 28.217 28.738 -0.289 0.000 0.903 420 Q HN 0.701 nan 8.270 nan 0.000 0.433 421 Y N 0.108 120.435 120.300 0.046 0.000 2.220 421 Y HA -0.132 4.386 4.550 -0.053 0.000 0.291 421 Y C 2.446 178.475 175.900 0.215 0.000 1.129 421 Y CA 0.818 59.011 58.100 0.156 0.000 1.161 421 Y CB -0.447 38.141 38.460 0.213 0.000 0.997 421 Y HN 0.118 nan 8.280 nan 0.000 0.522 422 A N 0.475 123.532 122.820 0.394 0.000 1.883 422 A HA -0.247 4.042 4.320 -0.051 0.000 0.217 422 A C 2.044 179.660 177.584 0.052 0.000 1.186 422 A CA 2.038 54.224 52.037 0.248 0.000 0.624 422 A CB -0.714 18.434 19.000 0.248 0.000 0.822 422 A HN 0.520 nan 8.150 nan 0.000 0.444 423 E N -0.897 119.324 120.200 0.035 0.000 2.058 423 E HA -0.152 4.167 4.350 -0.051 0.000 0.194 423 E C 1.972 178.542 176.600 -0.050 0.000 0.997 423 E CA 1.353 57.742 56.400 -0.018 0.000 0.801 423 E CB -0.314 29.368 29.700 -0.030 0.000 0.746 423 E HN 0.389 nan 8.360 nan 0.000 0.450 424 V N 0.989 120.877 119.914 -0.042 0.000 2.548 424 V HA -0.151 3.938 4.120 -0.051 0.000 0.249 424 V C 2.086 178.117 176.094 -0.104 0.000 1.055 424 V CA 0.978 63.239 62.300 -0.065 0.000 1.065 424 V CB -0.038 31.762 31.823 -0.038 0.000 0.681 424 V HN 0.192 nan 8.190 nan 0.000 0.462 425 L N -0.065 121.119 121.223 -0.065 0.000 2.017 425 L HA -0.071 4.239 4.340 -0.051 0.000 0.208 425 L C 2.427 179.171 176.870 -0.210 0.000 1.073 425 L CA 2.367 57.132 54.840 -0.124 0.000 0.745 425 L CB -0.716 41.221 42.059 -0.202 0.000 0.894 425 L HN 0.185 nan 8.230 nan 0.000 0.432 426 V N 0.469 120.284 119.914 -0.165 0.000 2.332 426 V HA -0.336 3.754 4.120 -0.051 0.000 0.248 426 V C 3.077 179.073 176.094 -0.163 0.000 1.055 426 V CA 2.541 64.759 62.300 -0.137 0.000 1.038 426 V CB -1.472 30.302 31.823 -0.081 0.000 0.651 426 V HN 0.651 nan 8.190 nan 0.000 0.450 427 K N 0.023 120.322 120.400 -0.169 0.000 2.032 427 K HA -0.233 4.056 4.320 -0.051 0.000 0.209 427 K C 2.168 178.596 176.600 -0.286 0.000 1.048 427 K CA 1.750 57.928 56.287 -0.182 0.000 0.927 427 K CB -0.720 31.691 32.500 -0.149 0.000 0.712 427 K HN 0.393 nan 8.250 nan 0.000 0.441 428 R N -0.322 119.897 120.500 -0.468 0.000 2.075 428 R HA 0.100 4.409 4.340 -0.051 0.000 0.232 428 R C 2.564 178.425 176.300 -0.732 0.000 1.126 428 R CA 1.683 57.268 56.100 -0.860 0.000 0.963 428 R CB -0.597 28.665 30.300 -1.730 0.000 0.858 428 R HN 0.601 nan 8.270 nan 0.000 0.435 429 M N 0.613 119.911 119.600 -0.502 0.000 2.117 429 M HA -0.187 4.262 4.480 -0.051 0.000 0.262 429 M C 2.313 178.564 176.300 -0.082 0.000 1.065 429 M CA 1.711 56.928 55.300 -0.138 0.000 1.114 429 M CB -0.285 32.288 32.600 -0.044 0.000 1.361 429 M HN 0.151 nan 8.290 nan 0.000 0.408 430 Q N -0.124 119.603 119.800 -0.122 0.000 2.084 430 Q HA -0.143 4.166 4.340 -0.051 0.000 0.202 430 Q C 2.208 178.157 176.000 -0.085 0.000 0.978 430 Q CA 1.697 57.448 55.803 -0.086 0.000 0.844 430 Q CB -0.283 28.403 28.738 -0.086 0.000 0.898 430 Q HN 0.587 nan 8.270 nan 0.000 0.426 431 A N 0.736 123.478 122.820 -0.130 0.000 1.972 431 A HA -0.097 4.192 4.320 -0.051 0.000 0.219 431 A C 2.116 179.633 177.584 -0.111 0.000 1.169 431 A CA 1.624 53.580 52.037 -0.134 0.000 0.635 431 A CB -0.496 18.387 19.000 -0.195 0.000 0.810 431 A HN 0.391 nan 8.150 nan 0.000 0.446 432 A N -1.936 120.848 122.820 -0.060 0.000 2.178 432 A HA 0.424 4.713 4.320 -0.051 0.000 0.211 432 A C 1.773 179.390 177.584 0.054 0.000 1.157 432 A CA 1.139 53.201 52.037 0.041 0.000 0.780 432 A CB -0.815 18.350 19.000 0.276 0.000 0.828 432 A HN 1.872 nan 8.150 nan 0.000 0.476 433 G N -0.943 107.870 108.800 0.021 0.000 2.221 433 G HA2 0.060 3.989 3.960 -0.051 0.000 0.265 433 G HA3 0.060 3.989 3.960 -0.051 0.000 0.265 433 G C 0.429 175.352 174.900 0.038 0.000 1.041 433 G CA 0.500 45.611 45.100 0.018 0.000 0.807 433 G HN 1.534 nan 8.290 nan 0.000 0.502 434 A N -0.815 122.048 122.820 0.071 0.000 2.445 434 A HA 0.641 4.930 4.320 -0.051 0.000 0.242 434 A C 0.528 178.119 177.584 0.013 0.000 1.075 434 A CA 0.464 52.555 52.037 0.090 0.000 0.777 434 A CB 0.405 19.523 19.000 0.196 0.000 1.013 434 A HN 0.617 nan 8.150 nan 0.000 0.493 435 Q N -0.267 119.531 119.800 -0.003 0.000 2.342 435 Q HA 0.623 4.932 4.340 -0.051 0.000 0.267 435 Q C -0.491 175.357 176.000 -0.255 0.000 1.038 435 Q CA -0.592 55.124 55.803 -0.145 0.000 0.832 435 Q CB 2.280 30.942 28.738 -0.128 0.000 1.323 435 Q HN 0.923 nan 8.270 nan 0.000 0.448 436 A N 2.023 124.544 122.820 -0.498 0.000 2.355 436 A HA 0.813 5.102 4.320 -0.051 0.000 0.324 436 A C -1.682 175.407 177.584 -0.825 0.000 1.117 436 A CA -0.380 51.335 52.037 -0.537 0.000 0.785 436 A CB 0.796 19.492 19.000 -0.507 0.000 1.254 436 A HN 0.647 nan 8.150 nan 0.000 0.453 437 Y N -0.089 120.030 120.300 -0.302 0.000 2.524 437 Y HA 0.594 5.117 4.550 -0.045 0.000 0.347 437 Y C -0.590 175.217 175.900 -0.154 0.000 1.005 437 Y CA -0.847 57.144 58.100 -0.182 0.000 1.025 437 Y CB 2.125 40.505 38.460 -0.133 0.000 1.275 437 Y HN 0.611 nan 8.280 nan 0.000 0.460 438 L N 2.950 124.223 121.223 0.084 0.000 2.313 438 L HA 0.818 5.127 4.340 -0.051 0.000 0.283 438 L C -1.437 175.505 176.870 0.120 0.000 1.013 438 L CA -0.628 54.287 54.840 0.125 0.000 0.816 438 L CB 1.327 43.421 42.059 0.059 0.000 1.236 438 L HN 0.475 nan 8.230 nan 0.000 0.419 439 V N 4.694 124.693 119.914 0.141 0.000 2.444 439 V HA 0.409 4.498 4.120 -0.051 0.000 0.294 439 V C -0.369 175.792 176.094 0.112 0.000 1.022 439 V CA -0.759 61.603 62.300 0.103 0.000 0.850 439 V CB 1.597 33.473 31.823 0.088 0.000 0.992 439 V HN 0.782 nan 8.190 nan 0.000 0.426 440 N N 3.177 121.935 118.700 0.098 0.000 2.439 440 N HA 0.112 4.821 4.740 -0.051 0.000 0.243 440 N C 1.050 176.585 175.510 0.042 0.000 1.088 440 N CA 0.131 53.248 53.050 0.111 0.000 0.940 440 N CB 1.370 39.943 38.487 0.143 0.000 1.180 440 N HN 0.780 nan 8.380 nan 0.000 0.505 441 T N -0.179 114.379 114.554 0.008 0.000 3.219 441 T HA 0.276 4.595 4.350 -0.051 0.000 0.249 441 T C 1.009 175.588 174.700 -0.203 0.000 1.099 441 T CA -0.004 62.047 62.100 -0.081 0.000 0.988 441 T CB 0.015 68.834 68.868 -0.082 0.000 0.999 441 T HN 0.316 nan 8.240 nan 0.000 0.550 442 G N 0.011 108.718 108.800 -0.155 0.000 3.227 442 G HA2 0.500 4.430 3.960 -0.051 0.000 0.171 442 G HA3 0.500 4.430 3.960 -0.051 0.000 0.171 442 G C -0.607 174.085 174.900 -0.346 0.000 1.463 442 G CA -0.974 43.898 45.100 -0.380 0.000 1.016 442 G HN 0.420 nan 8.290 nan 0.000 0.594 443 W N 0.939 122.291 121.300 0.087 0.000 2.509 443 W HA 0.414 5.041 4.660 -0.054 0.000 0.351 443 W C -0.067 176.519 176.519 0.112 0.000 1.107 443 W CA -0.291 57.101 57.345 0.078 0.000 1.264 443 W CB 1.571 31.071 29.460 0.067 0.000 1.312 443 W HN 0.642 nan 8.180 nan 0.000 0.608 444 N N -1.190 117.681 118.700 0.285 0.000 3.294 444 N HA 0.379 5.088 4.740 -0.051 0.000 0.355 444 N C 0.843 176.390 175.510 0.061 0.000 1.497 444 N CA -0.355 52.822 53.050 0.212 0.000 0.707 444 N CB -0.268 38.295 38.487 0.127 0.000 1.732 444 N HN 0.350 nan 8.380 nan 0.000 0.640 445 G N -1.543 107.104 108.800 -0.254 0.000 2.625 445 G HA2 -0.152 3.777 3.960 -0.051 0.000 0.214 445 G HA3 -0.152 3.777 3.960 -0.051 0.000 0.214 445 G C 1.002 175.668 174.900 -0.391 0.000 1.132 445 G CA 1.372 45.921 45.100 -0.918 0.000 0.782 445 G HN 0.837 nan 8.290 nan 0.000 0.538 446 T N -2.704 111.759 114.554 -0.151 0.000 3.085 446 T HA 0.285 4.605 4.350 -0.051 0.000 0.263 446 T C 2.046 176.752 174.700 0.009 0.000 1.127 446 T CA 1.000 63.066 62.100 -0.056 0.000 1.103 446 T CB -0.166 68.692 68.868 -0.016 0.000 0.921 446 T HN 1.213 nan 8.240 nan 0.000 0.510 447 G N 1.120 109.956 108.800 0.060 0.000 2.155 447 G HA2 -0.255 3.674 3.960 -0.051 0.000 0.257 447 G HA3 -0.255 3.674 3.960 -0.051 0.000 0.257 447 G C -0.084 174.971 174.900 0.258 0.000 0.983 447 G CA 0.496 45.671 45.100 0.126 0.000 0.676 447 G HN 0.700 nan 8.290 nan 0.000 0.528 448 K N -0.756 119.801 120.400 0.260 0.000 2.340 448 K HA 0.579 4.868 4.320 -0.051 0.000 0.244 448 K C 0.334 176.964 176.600 0.050 0.000 0.973 448 K CA -1.075 55.338 56.287 0.210 0.000 0.828 448 K CB 1.849 34.392 32.500 0.071 0.000 1.226 448 K HN 0.151 nan 8.250 nan 0.000 0.437 449 R N 1.508 121.864 120.500 -0.240 0.000 2.490 449 R HA 0.208 4.517 4.340 -0.051 0.000 0.280 449 R C -0.153 175.983 176.300 -0.273 0.000 1.077 449 R CA -0.286 55.469 56.100 -0.574 0.000 1.065 449 R CB 0.343 30.217 30.300 -0.710 0.000 1.003 449 R HN 0.484 nan 8.270 nan 0.000 0.470 450 I N 2.790 123.214 120.570 -0.243 0.000 2.775 450 I HA -0.117 4.023 4.170 -0.051 0.000 0.290 450 I C 0.772 176.803 176.117 -0.142 0.000 1.203 450 I CA 0.468 61.685 61.300 -0.138 0.000 1.433 450 I CB 0.696 38.636 38.000 -0.100 0.000 1.354 450 I HN 0.695 nan 8.210 nan 0.000 0.579 451 S N 5.858 121.498 115.700 -0.100 0.000 2.572 451 S HA 0.195 4.634 4.470 -0.051 0.000 0.279 451 S C 1.155 175.697 174.600 -0.095 0.000 1.341 451 S CA -0.609 57.535 58.200 -0.094 0.000 1.043 451 S CB 0.772 63.930 63.200 -0.070 0.000 0.887 451 S HN 0.545 nan 8.310 nan 0.000 0.516 452 I N 2.432 122.942 120.570 -0.099 0.000 2.208 452 I HA -0.214 3.926 4.170 -0.051 0.000 0.245 452 I C 3.065 179.134 176.117 -0.081 0.000 1.097 452 I CA 2.053 63.295 61.300 -0.096 0.000 1.363 452 I CB -1.047 36.894 38.000 -0.099 0.000 1.051 452 I HN 0.938 nan 8.210 nan 0.000 0.413 453 K N 0.256 120.612 120.400 -0.072 0.000 2.044 453 K HA -0.272 4.017 4.320 -0.051 0.000 0.210 453 K C 1.732 178.299 176.600 -0.055 0.000 1.049 453 K CA 2.276 58.526 56.287 -0.061 0.000 0.927 453 K CB -1.165 31.302 32.500 -0.055 0.000 0.713 453 K HN 0.337 nan 8.250 nan 0.000 0.443 454 D N -0.209 120.159 120.400 -0.054 0.000 2.117 454 D HA -0.087 4.522 4.640 -0.051 0.000 0.197 454 D C 2.111 178.383 176.300 -0.047 0.000 0.987 454 D CA 1.944 55.917 54.000 -0.046 0.000 0.829 454 D CB -0.477 40.297 40.800 -0.043 0.000 0.961 454 D HN 0.503 nan 8.370 nan 0.000 0.460 455 T N 0.985 115.505 114.554 -0.057 0.000 2.746 455 T HA -0.105 4.215 4.350 -0.051 0.000 0.267 455 T C 1.994 176.664 174.700 -0.050 0.000 1.039 455 T CA 0.835 62.904 62.100 -0.053 0.000 1.142 455 T CB -0.007 68.820 68.868 -0.068 0.000 0.866 455 T HN 0.155 nan 8.240 nan 0.000 0.444 456 R N 1.000 121.464 120.500 -0.060 0.000 2.081 456 R HA 0.017 4.327 4.340 -0.051 0.000 0.235 456 R C 2.829 179.102 176.300 -0.046 0.000 1.131 456 R CA 1.300 57.365 56.100 -0.058 0.000 0.960 456 R CB -0.519 29.741 30.300 -0.066 0.000 0.856 456 R HN 0.381 nan 8.270 nan 0.000 0.436 457 A N 1.261 124.054 122.820 -0.045 0.000 1.933 457 A HA -0.130 4.159 4.320 -0.051 0.000 0.218 457 A C 2.149 179.707 177.584 -0.042 0.000 1.175 457 A CA 1.117 53.129 52.037 -0.041 0.000 0.628 457 A CB -0.423 18.555 19.000 -0.037 0.000 0.814 457 A HN 0.174 nan 8.150 nan 0.000 0.444 458 I N 0.001 120.546 120.570 -0.041 0.000 2.179 458 I HA -0.235 3.904 4.170 -0.051 0.000 0.242 458 I C 2.132 178.212 176.117 -0.061 0.000 1.088 458 I CA 0.909 62.181 61.300 -0.046 0.000 1.357 458 I CB -0.225 37.755 38.000 -0.035 0.000 1.051 458 I HN 0.251 nan 8.210 nan 0.000 0.409 459 I N 0.544 121.091 120.570 -0.038 0.000 2.226 459 I HA -0.277 3.862 4.170 -0.051 0.000 0.245 459 I C 2.155 178.242 176.117 -0.051 0.000 1.100 459 I CA 1.592 62.880 61.300 -0.020 0.000 1.374 459 I CB -1.422 36.617 38.000 0.066 0.000 1.057 459 I HN 0.260 nan 8.210 nan 0.000 0.413 460 D N 1.333 121.707 120.400 -0.044 0.000 2.116 460 D HA -0.165 4.444 4.640 -0.051 0.000 0.193 460 D C 2.264 178.522 176.300 -0.071 0.000 0.998 460 D CA 1.792 55.763 54.000 -0.049 0.000 0.836 460 D CB -0.132 40.643 40.800 -0.041 0.000 0.951 460 D HN 0.331 nan 8.370 nan 0.000 0.449 461 A N 0.431 123.205 122.820 -0.076 0.000 1.969 461 A HA -0.112 4.177 4.320 -0.051 0.000 0.218 461 A C 2.396 179.899 177.584 -0.135 0.000 1.169 461 A CA 0.767 52.754 52.037 -0.083 0.000 0.635 461 A CB -0.617 18.344 19.000 -0.065 0.000 0.810 461 A HN 0.200 nan 8.150 nan 0.000 0.445 462 I N -0.319 120.122 120.570 -0.214 0.000 2.179 462 I HA -0.260 3.879 4.170 -0.051 0.000 0.242 462 I C 2.315 178.242 176.117 -0.317 0.000 1.088 462 I CA 1.247 62.297 61.300 -0.417 0.000 1.357 462 I CB -0.328 37.291 38.000 -0.636 0.000 1.051 462 I HN 0.287 nan 8.210 nan 0.000 0.409 463 L N 1.031 122.128 121.223 -0.209 0.000 2.109 463 L HA -0.164 4.146 4.340 -0.051 0.000 0.207 463 L C 1.981 178.796 176.870 -0.091 0.000 1.086 463 L CA 1.254 56.009 54.840 -0.143 0.000 0.760 463 L CB -0.803 41.201 42.059 -0.091 0.000 0.910 463 L HN 0.471 nan 8.230 nan 0.000 0.437 464 N N -0.011 118.643 118.700 -0.077 0.000 2.398 464 N HA 0.024 4.733 4.740 -0.051 0.000 0.188 464 N C 1.234 176.721 175.510 -0.039 0.000 1.122 464 N CA 0.834 53.854 53.050 -0.049 0.000 0.866 464 N CB 0.444 38.907 38.487 -0.040 0.000 0.970 464 N HN 0.243 nan 8.380 nan 0.000 0.462 465 G N -1.089 107.683 108.800 -0.047 0.000 2.175 465 G HA2 -0.323 3.606 3.960 -0.051 0.000 0.244 465 G HA3 -0.323 3.606 3.960 -0.051 0.000 0.244 465 G C 1.086 175.977 174.900 -0.015 0.000 0.982 465 G CA 0.411 45.499 45.100 -0.021 0.000 0.641 465 G HN 0.334 nan 8.290 nan 0.000 0.527 466 S N -0.345 115.339 115.700 -0.028 0.000 2.368 466 S HA -0.074 4.365 4.470 -0.051 0.000 0.225 466 S C 2.255 176.848 174.600 -0.012 0.000 1.030 466 S CA 1.639 59.827 58.200 -0.020 0.000 0.999 466 S CB -0.175 63.009 63.200 -0.027 0.000 0.844 466 S HN 0.710 nan 8.310 nan 0.000 0.459 467 L N 2.337 123.547 121.223 -0.021 0.000 2.027 467 L HA -0.081 4.229 4.340 -0.051 0.000 0.206 467 L C 1.434 178.331 176.870 0.045 0.000 1.074 467 L CA 1.898 56.741 54.840 0.004 0.000 0.745 467 L CB -0.891 41.161 42.059 -0.012 0.000 0.898 467 L HN 0.060 nan 8.230 nan 0.000 0.433 468 D N -0.255 120.184 120.400 0.065 0.000 2.221 468 D HA -0.181 4.428 4.640 -0.051 0.000 0.204 468 D C 1.589 177.910 176.300 0.034 0.000 0.982 468 D CA 1.474 55.517 54.000 0.071 0.000 0.857 468 D CB -0.270 40.575 40.800 0.075 0.000 0.934 468 D HN 0.594 nan 8.370 nan 0.000 0.475 469 N N -0.506 118.208 118.700 0.022 0.000 2.299 469 N HA 0.197 4.906 4.740 -0.051 0.000 0.187 469 N C 0.234 175.753 175.510 0.014 0.000 1.099 469 N CA -0.273 52.786 53.050 0.014 0.000 0.867 469 N CB 0.655 39.147 38.487 0.009 0.000 0.974 469 N HN -0.001 nan 8.380 nan 0.000 0.477 470 A N 1.298 124.128 122.820 0.016 0.000 2.386 470 A HA 0.444 4.733 4.320 -0.051 0.000 0.248 470 A C 0.473 178.072 177.584 0.025 0.000 1.082 470 A CA -0.279 51.769 52.037 0.018 0.000 0.789 470 A CB -0.058 18.950 19.000 0.014 0.000 1.025 470 A HN 0.369 nan 8.150 nan 0.000 0.490 471 E N 0.567 120.788 120.200 0.036 0.000 2.366 471 E HA 0.457 4.776 4.350 -0.051 0.000 0.266 471 E C 0.367 177.011 176.600 0.074 0.000 1.015 471 E CA 0.179 56.612 56.400 0.055 0.000 0.906 471 E CB -0.205 29.534 29.700 0.064 0.000 0.979 471 E HN 1.318 nan 8.360 nan 0.000 0.443 472 T N -0.932 113.662 114.554 0.068 0.000 2.924 472 T HA 0.818 5.138 4.350 -0.051 0.000 0.291 472 T C -0.229 174.548 174.700 0.128 0.000 1.045 472 T CA -0.510 61.606 62.100 0.027 0.000 1.015 472 T CB 0.811 69.647 68.868 -0.053 0.000 1.103 472 T HN 0.986 nan 8.240 nan 0.000 0.496 473 F N -1.380 118.563 119.950 -0.013 0.000 2.664 473 F HA 0.818 5.312 4.527 -0.054 0.000 0.329 473 F C -0.617 175.175 175.800 -0.015 0.000 1.090 473 F CA -1.269 56.722 58.000 -0.015 0.000 0.978 473 F CB 0.843 39.830 39.000 -0.022 0.000 1.378 473 F HN 0.529 nan 8.300 nan 0.000 0.495 474 T N 2.975 117.612 114.554 0.138 0.000 2.744 474 T HA 0.442 4.761 4.350 -0.051 0.000 0.291 474 T C -0.650 174.105 174.700 0.090 0.000 0.957 474 T CA -0.310 61.808 62.100 0.030 0.000 1.002 474 T CB 1.004 69.904 68.868 0.053 0.000 0.919 474 T HN 0.696 nan 8.240 nan 0.000 0.468 475 L N 7.569 128.782 121.223 -0.017 0.000 2.360 475 L HA 0.365 4.675 4.340 -0.051 0.000 0.276 475 L C -2.042 174.904 176.870 0.127 0.000 1.121 475 L CA -1.524 53.338 54.840 0.037 0.000 0.845 475 L CB 0.275 42.321 42.059 -0.022 0.000 1.143 475 L HN 0.345 nan 8.230 nan 0.000 0.452 476 P HA 0.060 nan 4.420 nan 0.000 0.271 476 P C 0.552 178.033 177.300 0.303 0.000 1.233 476 P CA -0.199 63.020 63.100 0.197 0.000 0.789 476 P CB 0.834 32.654 31.700 0.199 0.000 0.951 477 M N -0.541 119.152 119.600 0.156 0.000 2.828 477 M HA -0.333 4.116 4.480 -0.051 0.000 0.155 477 M C 0.493 176.708 176.300 -0.142 0.000 0.686 477 M CA 1.853 57.169 55.300 0.027 0.000 0.593 477 M CB -1.618 31.042 32.600 0.100 0.000 2.171 477 M HN 0.209 nan 8.290 nan 0.000 0.262 478 F N 1.351 121.311 119.950 0.017 0.000 2.743 478 F HA 0.274 4.773 4.527 -0.047 0.000 0.297 478 F C 1.147 176.915 175.800 -0.053 0.000 1.131 478 F CA 0.935 58.900 58.000 -0.058 0.000 1.426 478 F CB 0.064 39.042 39.000 -0.035 0.000 1.116 478 F HN 0.377 nan 8.300 nan 0.000 0.583 479 N N 1.390 120.161 118.700 0.118 0.000 2.738 479 N HA -0.204 4.506 4.740 -0.051 0.000 0.249 479 N C -0.810 174.720 175.510 0.034 0.000 1.047 479 N CA 0.510 53.587 53.050 0.044 0.000 0.707 479 N CB -1.622 36.854 38.487 -0.019 0.000 0.937 479 N HN 0.266 nan 8.380 nan 0.000 0.545 480 L N 0.251 121.502 121.223 0.047 0.000 2.282 480 L HA 0.561 4.870 4.340 -0.051 0.000 0.288 480 L C 0.895 177.716 176.870 -0.081 0.000 1.033 480 L CA -0.733 54.104 54.840 -0.004 0.000 0.807 480 L CB 1.476 43.540 42.059 0.008 0.000 1.209 480 L HN 0.190 nan 8.230 nan 0.000 0.423 481 A N 6.054 128.819 122.820 -0.091 0.000 2.444 481 A HA 0.534 4.823 4.320 -0.051 0.000 0.273 481 A C -0.246 177.223 177.584 -0.192 0.000 1.136 481 A CA -0.166 51.788 52.037 -0.138 0.000 0.799 481 A CB -0.363 18.583 19.000 -0.090 0.000 1.081 481 A HN 0.692 nan 8.150 nan 0.000 0.509 482 I N 0.768 121.120 120.570 -0.365 0.000 2.689 482 I HA 0.745 4.884 4.170 -0.051 0.000 0.299 482 I C -2.774 173.096 176.117 -0.412 0.000 1.059 482 I CA -2.959 58.107 61.300 -0.390 0.000 1.055 482 I CB 2.813 40.532 38.000 -0.468 0.000 1.243 482 I HN 0.311 nan 8.210 nan 0.000 0.425 483 P HA 0.195 nan 4.420 nan 0.000 0.281 483 P C 0.490 177.805 177.300 0.024 0.000 1.249 483 P CA -0.276 62.782 63.100 -0.070 0.000 0.810 483 P CB 1.384 33.068 31.700 -0.027 0.000 1.008 484 T N -1.574 113.064 114.554 0.140 0.000 2.942 484 T HA -0.003 4.316 4.350 -0.051 0.000 0.265 484 T C 0.489 175.249 174.700 0.100 0.000 1.062 484 T CA 0.605 62.829 62.100 0.207 0.000 1.139 484 T CB -0.338 68.635 68.868 0.176 0.000 0.883 484 T HN 0.675 nan 8.240 nan 0.000 0.468 485 E N -0.110 120.124 120.200 0.057 0.000 2.407 485 E HA 0.656 4.976 4.350 -0.051 0.000 0.279 485 E C -1.903 174.706 176.600 0.014 0.000 1.012 485 E CA -1.201 55.217 56.400 0.030 0.000 0.800 485 E CB 1.407 31.122 29.700 0.025 0.000 1.276 485 E HN 0.195 nan 8.360 nan 0.000 0.452 486 L N 0.757 121.982 121.223 0.003 0.000 2.472 486 L HA 0.476 4.785 4.340 -0.051 0.000 0.260 486 L C -2.588 174.276 176.870 -0.010 0.000 0.963 486 L CA -2.374 52.462 54.840 -0.007 0.000 0.829 486 L CB 2.547 44.597 42.059 -0.015 0.000 1.348 486 L HN 0.462 nan 8.230 nan 0.000 0.408 487 P HA 0.117 nan 4.420 nan 0.000 0.263 487 P C 0.751 178.040 177.300 -0.020 0.000 1.195 487 P CA 0.734 63.825 63.100 -0.015 0.000 0.762 487 P CB 0.652 32.341 31.700 -0.017 0.000 0.799 488 G N 1.432 110.221 108.800 -0.019 0.000 2.184 488 G HA2 -0.208 3.721 3.960 -0.051 0.000 0.264 488 G HA3 -0.208 3.721 3.960 -0.051 0.000 0.264 488 G C 0.049 174.936 174.900 -0.023 0.000 0.975 488 G CA 0.036 45.123 45.100 -0.022 0.000 0.642 488 G HN 0.535 nan 8.290 nan 0.000 0.536 489 V N 0.808 120.710 119.914 -0.020 0.000 2.483 489 V HA 0.511 4.600 4.120 -0.051 0.000 0.295 489 V C 0.344 176.430 176.094 -0.013 0.000 1.035 489 V CA -0.799 61.490 62.300 -0.019 0.000 0.896 489 V CB 1.855 33.667 31.823 -0.019 0.000 0.986 489 V HN 0.319 nan 8.190 nan 0.000 0.447 490 D N 3.045 123.437 120.400 -0.014 0.000 2.451 490 D HA -0.008 4.601 4.640 -0.051 0.000 0.254 490 D C 1.307 177.606 176.300 -0.002 0.000 1.204 490 D CA 0.602 54.597 54.000 -0.009 0.000 0.896 490 D CB 1.353 42.146 40.800 -0.012 0.000 1.136 490 D HN 0.645 nan 8.370 nan 0.000 0.499 491 T N 3.487 118.043 114.554 0.003 0.000 2.788 491 T HA -0.156 4.163 4.350 -0.051 0.000 0.268 491 T C 2.087 176.798 174.700 0.018 0.000 1.044 491 T CA 2.133 64.240 62.100 0.012 0.000 1.139 491 T CB -0.241 68.635 68.868 0.013 0.000 0.867 491 T HN 0.587 nan 8.240 nan 0.000 0.454 492 K N 1.915 122.322 120.400 0.012 0.000 2.103 492 K HA -0.051 4.238 4.320 -0.051 0.000 0.207 492 K C 2.123 178.734 176.600 0.019 0.000 1.048 492 K CA 1.754 58.049 56.287 0.015 0.000 0.930 492 K CB -1.380 31.125 32.500 0.009 0.000 0.716 492 K HN 0.815 nan 8.250 nan 0.000 0.444 493 I N -2.462 118.116 120.570 0.013 0.000 2.928 493 I HA 0.044 4.183 4.170 -0.051 0.000 0.266 493 I C 2.104 178.232 176.117 0.018 0.000 1.234 493 I CA 0.642 61.952 61.300 0.016 0.000 1.483 493 I CB -0.147 37.857 38.000 0.006 0.000 1.097 493 I HN 0.143 nan 8.210 nan 0.000 0.455 494 L N 0.773 122.007 121.223 0.017 0.000 2.141 494 L HA -0.038 4.271 4.340 -0.051 0.000 0.209 494 L C 0.796 177.665 176.870 -0.001 0.000 1.094 494 L CA 0.953 55.797 54.840 0.007 0.000 0.763 494 L CB -0.541 41.526 42.059 0.012 0.000 0.908 494 L HN 0.336 nan 8.230 nan 0.000 0.437 495 D N 0.279 120.695 120.400 0.028 0.000 2.373 495 D HA 0.129 4.739 4.640 -0.051 0.000 0.227 495 D C -1.664 174.612 176.300 -0.041 0.000 1.091 495 D CA -2.317 51.686 54.000 0.004 0.000 0.840 495 D CB 1.723 42.577 40.800 0.091 0.000 1.060 495 D HN -0.101 nan 8.370 nan 0.000 0.502 496 P HA -0.083 nan 4.420 nan 0.000 0.225 496 P C 0.982 178.280 177.300 -0.004 0.000 1.148 496 P CA 0.554 63.663 63.100 0.015 0.000 0.779 496 P CB 0.466 32.232 31.700 0.110 0.000 0.780 497 R N -0.422 119.885 120.500 -0.322 0.000 2.189 497 R HA 0.002 4.311 4.340 -0.051 0.000 0.218 497 R C 1.890 178.262 176.300 0.120 0.000 1.074 497 R CA 0.678 56.676 56.100 -0.170 0.000 0.991 497 R CB -0.564 29.521 30.300 -0.358 0.000 0.883 497 R HN 0.176 nan 8.270 nan 0.000 0.457 498 N N 0.175 118.913 118.700 0.062 0.000 2.381 498 N HA -0.095 4.614 4.740 -0.051 0.000 0.182 498 N C 1.231 176.790 175.510 0.082 0.000 1.025 498 N CA 1.585 54.675 53.050 0.067 0.000 0.888 498 N CB -0.103 38.405 38.487 0.035 0.000 0.965 498 N HN 0.318 nan 8.380 nan 0.000 0.438 499 T N -3.026 111.583 114.554 0.092 0.000 3.188 499 T HA 0.168 4.487 4.350 -0.051 0.000 0.250 499 T C 0.257 174.852 174.700 -0.175 0.000 1.077 499 T CA -0.081 61.997 62.100 -0.036 0.000 0.967 499 T CB -0.327 68.488 68.868 -0.089 0.000 1.006 499 T HN -0.021 nan 8.240 nan 0.000 0.552 500 Y N -0.098 120.272 120.300 0.116 0.000 2.567 500 Y HA 0.678 5.198 4.550 -0.050 0.000 0.333 500 Y C 1.732 177.689 175.900 0.096 0.000 1.106 500 Y CA -1.078 57.099 58.100 0.130 0.000 1.157 500 Y CB 1.070 39.649 38.460 0.197 0.000 1.277 500 Y HN -0.005 nan 8.280 nan 0.000 0.490 501 A N 0.742 123.719 122.820 0.261 0.000 1.978 501 A HA 0.012 4.301 4.320 -0.051 0.000 0.220 501 A C 0.636 178.310 177.584 0.149 0.000 1.170 501 A CA 1.842 53.975 52.037 0.160 0.000 0.636 501 A CB -0.608 18.473 19.000 0.136 0.000 0.810 501 A HN 0.635 nan 8.150 nan 0.000 0.448 502 S N -4.279 111.535 115.700 0.190 0.000 2.588 502 S HA 0.534 4.973 4.470 -0.051 0.000 0.269 502 S C -2.764 171.941 174.600 0.176 0.000 1.157 502 S CA -0.791 57.496 58.200 0.145 0.000 0.824 502 S CB 1.202 64.467 63.200 0.108 0.000 1.126 502 S HN -0.105 nan 8.310 nan 0.000 0.464 503 P HA -0.035 nan 4.420 nan 0.000 0.219 503 P C 0.843 178.276 177.300 0.222 0.000 1.146 503 P CA 1.276 64.476 63.100 0.167 0.000 0.808 503 P CB 0.028 31.785 31.700 0.095 0.000 0.779 504 E N -0.490 119.797 120.200 0.145 0.000 2.110 504 E HA -0.179 4.141 4.350 -0.051 0.000 0.193 504 E C 2.107 178.749 176.600 0.071 0.000 0.988 504 E CA 1.148 57.613 56.400 0.109 0.000 0.804 504 E CB -0.710 29.036 29.700 0.077 0.000 0.745 504 E HN 0.423 nan 8.360 nan 0.000 0.458 505 Q N -1.010 118.836 119.800 0.077 0.000 2.123 505 Q HA -0.146 4.163 4.340 -0.051 0.000 0.199 505 Q C 1.933 177.801 176.000 -0.221 0.000 0.966 505 Q CA 1.172 56.987 55.803 0.019 0.000 0.845 505 Q CB -0.342 28.482 28.738 0.143 0.000 0.907 505 Q HN 0.418 nan 8.270 nan 0.000 0.439 506 W N 2.205 123.181 121.300 -0.541 0.000 2.335 506 W HA -0.285 4.338 4.660 -0.061 0.000 0.311 506 W C 2.271 178.605 176.519 -0.310 0.000 1.213 506 W CA 2.066 58.941 57.345 -0.784 0.000 1.274 506 W CB -0.122 29.070 29.460 -0.446 0.000 1.148 506 W HN 0.145 nan 8.180 nan 0.000 0.498 507 Q N 0.406 120.149 119.800 -0.096 0.000 2.124 507 Q HA -0.284 4.026 4.340 -0.051 0.000 0.202 507 Q C 2.302 178.119 176.000 -0.304 0.000 0.977 507 Q CA 2.190 57.831 55.803 -0.270 0.000 0.850 507 Q CB -0.496 28.284 28.738 0.071 0.000 0.901 507 Q HN 0.548 nan 8.270 nan 0.000 0.429 508 E N 0.167 120.251 120.200 -0.192 0.000 2.058 508 E HA -0.249 4.070 4.350 -0.051 0.000 0.194 508 E C 1.733 178.236 176.600 -0.162 0.000 0.997 508 E CA 1.401 57.722 56.400 -0.131 0.000 0.801 508 E CB 0.089 29.752 29.700 -0.062 0.000 0.746 508 E HN 0.313 nan 8.360 nan 0.000 0.450 509 K N -0.194 120.061 120.400 -0.242 0.000 2.097 509 K HA -0.073 4.217 4.320 -0.051 0.000 0.205 509 K C 2.140 178.588 176.600 -0.253 0.000 1.050 509 K CA 0.875 57.063 56.287 -0.165 0.000 0.938 509 K CB -0.084 32.334 32.500 -0.138 0.000 0.718 509 K HN 0.113 nan 8.250 nan 0.000 0.442 510 A N 1.754 124.230 122.820 -0.572 0.000 1.933 510 A HA -0.215 4.075 4.320 -0.051 0.000 0.218 510 A C 1.873 179.341 177.584 -0.193 0.000 1.175 510 A CA 1.515 53.250 52.037 -0.504 0.000 0.628 510 A CB -0.358 17.939 19.000 -1.171 0.000 0.814 510 A HN 0.299 nan 8.150 nan 0.000 0.444 511 E N -0.836 119.238 120.200 -0.211 0.000 2.077 511 E HA -0.125 4.194 4.350 -0.051 0.000 0.193 511 E C 2.087 178.641 176.600 -0.078 0.000 0.989 511 E CA 1.537 57.861 56.400 -0.126 0.000 0.800 511 E CB -0.342 29.297 29.700 -0.102 0.000 0.746 511 E HN 0.601 nan 8.360 nan 0.000 0.452 512 T N 1.807 116.325 114.554 -0.061 0.000 2.652 512 T HA -0.181 4.138 4.350 -0.051 0.000 0.267 512 T C 1.846 176.499 174.700 -0.079 0.000 1.039 512 T CA 1.098 63.184 62.100 -0.023 0.000 1.153 512 T CB -0.308 68.593 68.868 0.055 0.000 0.863 512 T HN 0.033 nan 8.240 nan 0.000 0.428 513 L N 1.361 122.498 121.223 -0.143 0.000 2.046 513 L HA 0.108 4.417 4.340 -0.051 0.000 0.208 513 L C 2.620 179.587 176.870 0.161 0.000 1.077 513 L CA 1.843 56.580 54.840 -0.172 0.000 0.747 513 L CB -1.158 40.791 42.059 -0.185 0.000 0.896 513 L HN 0.237 nan 8.230 nan 0.000 0.432 514 A N -0.548 122.326 122.820 0.090 0.000 1.908 514 A HA -0.270 4.019 4.320 -0.051 0.000 0.218 514 A C 2.335 179.911 177.584 -0.014 0.000 1.181 514 A CA 2.125 54.089 52.037 -0.122 0.000 0.627 514 A CB -0.547 18.229 19.000 -0.374 0.000 0.818 514 A HN 0.518 nan 8.150 nan 0.000 0.445 515 K N -0.463 119.928 120.400 -0.016 0.000 2.097 515 K HA -0.036 4.253 4.320 -0.051 0.000 0.206 515 K C 1.828 178.447 176.600 0.030 0.000 1.049 515 K CA 1.311 57.597 56.287 -0.002 0.000 0.933 515 K CB -0.373 32.122 32.500 -0.008 0.000 0.717 515 K HN 0.485 nan 8.250 nan 0.000 0.442 516 L N -0.381 120.879 121.223 0.062 0.000 2.046 516 L HA -0.169 4.140 4.340 -0.051 0.000 0.208 516 L C 2.205 179.041 176.870 -0.058 0.000 1.077 516 L CA 1.252 56.137 54.840 0.074 0.000 0.747 516 L CB -0.409 41.752 42.059 0.171 0.000 0.896 516 L HN 0.081 nan 8.230 nan 0.000 0.432 517 F N 0.044 119.984 119.950 -0.017 0.000 2.134 517 F HA -0.223 4.280 4.527 -0.040 0.000 0.299 517 F C 2.363 178.118 175.800 -0.075 0.000 1.097 517 F CA 1.517 59.475 58.000 -0.070 0.000 1.264 517 F CB -0.276 38.811 39.000 0.145 0.000 1.001 517 F HN -0.075 nan 8.300 nan 0.000 0.479 518 I N -0.323 120.342 120.570 0.158 0.000 2.226 518 I HA -0.288 3.851 4.170 -0.051 0.000 0.245 518 I C 1.917 178.072 176.117 0.064 0.000 1.100 518 I CA 1.299 62.669 61.300 0.115 0.000 1.374 518 I CB -0.447 37.573 38.000 0.033 0.000 1.057 518 I HN 0.054 nan 8.210 nan 0.000 0.413 519 D N 0.460 120.850 120.400 -0.016 0.000 2.117 519 D HA -0.194 4.415 4.640 -0.051 0.000 0.198 519 D C 1.906 178.130 176.300 -0.127 0.000 0.982 519 D CA 1.026 54.993 54.000 -0.055 0.000 0.828 519 D CB -0.576 40.192 40.800 -0.053 0.000 0.967 519 D HN 0.341 nan 8.370 nan 0.000 0.464 520 N N -0.072 118.458 118.700 -0.283 0.000 2.120 520 N HA -0.184 4.526 4.740 -0.051 0.000 0.188 520 N C 1.723 177.112 175.510 -0.201 0.000 1.024 520 N CA 0.649 53.451 53.050 -0.413 0.000 0.852 520 N CB -0.242 37.582 38.487 -1.106 0.000 1.003 520 N HN 0.080 nan 8.380 nan 0.000 0.424 521 F N 1.761 121.600 119.950 -0.185 0.000 2.502 521 F HA -0.054 4.455 4.527 -0.031 0.000 0.298 521 F C 1.986 177.793 175.800 0.011 0.000 1.111 521 F CA 0.670 58.665 58.000 -0.009 0.000 1.445 521 F CB -0.295 38.705 39.000 -0.000 0.000 1.081 521 F HN 0.028 nan 8.300 nan 0.000 0.558 522 D N 0.997 121.419 120.400 0.037 0.000 2.158 522 D HA -0.266 4.344 4.640 -0.051 0.000 0.197 522 D C 2.103 178.310 176.300 -0.155 0.000 0.995 522 D CA 1.670 55.663 54.000 -0.012 0.000 0.846 522 D CB -0.218 40.572 40.800 -0.017 0.000 0.941 522 D HN 0.484 nan 8.370 nan 0.000 0.456 523 K N -0.878 119.331 120.400 -0.319 0.000 2.360 523 K HA -0.176 4.113 4.320 -0.051 0.000 0.201 523 K C 1.103 177.385 176.600 -0.530 0.000 1.046 523 K CA 0.968 57.001 56.287 -0.423 0.000 0.945 523 K CB -0.467 31.735 32.500 -0.497 0.000 0.750 523 K HN 0.271 nan 8.250 nan 0.000 0.464 524 Y N 2.130 122.186 120.300 -0.406 0.000 2.466 524 Y HA 0.035 4.554 4.550 -0.052 0.000 0.272 524 Y C 1.988 177.724 175.900 -0.272 0.000 1.169 524 Y CA 0.761 58.589 58.100 -0.453 0.000 1.285 524 Y CB 0.249 38.146 38.460 -0.938 0.000 1.078 524 Y HN 0.251 nan 8.280 nan 0.000 0.523 525 T N -3.319 111.195 114.554 -0.067 0.000 3.144 525 T HA -0.053 4.266 4.350 -0.051 0.000 0.249 525 T C 1.010 175.722 174.700 0.021 0.000 1.089 525 T CA 0.429 62.553 62.100 0.040 0.000 0.989 525 T CB -0.277 68.646 68.868 0.092 0.000 0.992 525 T HN 0.335 nan 8.240 nan 0.000 0.540 526 D N 0.386 120.781 120.400 -0.009 0.000 2.349 526 D HA 0.040 4.650 4.640 -0.051 0.000 0.224 526 D C 0.658 176.959 176.300 0.001 0.000 1.029 526 D CA 0.125 54.120 54.000 -0.007 0.000 0.879 526 D CB -0.205 40.582 40.800 -0.022 0.000 0.906 526 D HN 0.344 nan 8.370 nan 0.000 0.528 527 T N 0.477 115.038 114.554 0.013 0.000 2.912 527 T HA 0.330 4.649 4.350 -0.051 0.000 0.288 527 T C -1.882 172.839 174.700 0.034 0.000 1.030 527 T CA -2.050 60.059 62.100 0.015 0.000 1.020 527 T CB 2.106 70.977 68.868 0.006 0.000 1.056 527 T HN -0.285 nan 8.240 nan 0.000 0.480 528 P HA -0.041 nan 4.420 nan 0.000 0.216 528 P C 1.249 178.581 177.300 0.054 0.000 1.153 528 P CA 1.085 64.207 63.100 0.037 0.000 0.848 528 P CB -0.068 31.646 31.700 0.023 0.000 0.787 529 A N 0.474 123.325 122.820 0.051 0.000 1.877 529 A HA -0.075 4.215 4.320 -0.051 0.000 0.216 529 A C 2.632 180.285 177.584 0.115 0.000 1.186 529 A CA 2.189 54.266 52.037 0.066 0.000 0.620 529 A CB -1.905 17.124 19.000 0.049 0.000 0.822 529 A HN 0.297 nan 8.150 nan 0.000 0.443 530 G N -0.545 108.328 108.800 0.122 0.000 2.433 530 G HA2 0.003 3.932 3.960 -0.051 0.000 0.216 530 G HA3 0.003 3.932 3.960 -0.051 0.000 0.216 530 G C 1.795 176.865 174.900 0.284 0.000 1.186 530 G CA 1.543 46.761 45.100 0.197 0.000 0.779 530 G HN 0.847 nan 8.290 nan 0.000 0.543 531 A N 1.200 124.125 122.820 0.176 0.000 1.948 531 A HA 0.147 4.436 4.320 -0.051 0.000 0.220 531 A C 2.761 180.435 177.584 0.151 0.000 1.177 531 A CA 2.449 54.582 52.037 0.160 0.000 0.636 531 A CB -0.759 18.296 19.000 0.093 0.000 0.815 531 A HN 0.904 nan 8.150 nan 0.000 0.449 532 A N -0.798 122.097 122.820 0.125 0.000 2.067 532 A HA 0.130 4.419 4.320 -0.051 0.000 0.219 532 A C 1.986 179.625 177.584 0.093 0.000 1.158 532 A CA 1.183 53.273 52.037 0.088 0.000 0.661 532 A CB -0.440 18.599 19.000 0.066 0.000 0.801 532 A HN 0.484 nan 8.150 nan 0.000 0.452 533 L N -0.770 120.554 121.223 0.168 0.000 2.418 533 L HA -0.052 4.257 4.340 -0.051 0.000 0.218 533 L C 2.210 179.083 176.870 0.006 0.000 1.125 533 L CA 0.117 55.037 54.840 0.133 0.000 0.835 533 L CB -0.287 41.936 42.059 0.272 0.000 0.953 533 L HN 0.191 nan 8.230 nan 0.000 0.454 534 V N 0.730 120.689 119.914 0.075 0.000 2.317 534 V HA -0.387 3.703 4.120 -0.051 0.000 0.251 534 V C 2.809 178.799 176.094 -0.175 0.000 1.065 534 V CA 2.028 64.314 62.300 -0.023 0.000 1.049 534 V CB -0.945 30.935 31.823 0.095 0.000 0.651 534 V HN 0.551 nan 8.190 nan 0.000 0.450 535 A N -0.317 122.435 122.820 -0.114 0.000 2.024 535 A HA -0.084 4.206 4.320 -0.051 0.000 0.220 535 A C 2.280 179.736 177.584 -0.213 0.000 1.164 535 A CA 1.983 53.939 52.037 -0.136 0.000 0.643 535 A CB -0.536 18.421 19.000 -0.072 0.000 0.806 535 A HN 0.636 nan 8.150 nan 0.000 0.451 536 A N -0.594 122.065 122.820 -0.269 0.000 2.169 536 A HA 0.451 4.740 4.320 -0.051 0.000 0.212 536 A C 1.477 178.664 177.584 -0.663 0.000 1.153 536 A CA 0.821 52.666 52.037 -0.321 0.000 0.756 536 A CB -0.753 18.137 19.000 -0.183 0.000 0.813 536 A HN 0.677 nan 8.150 nan 0.000 0.471 537 G N 0.255 108.406 108.800 -1.082 0.000 2.621 537 G HA2 0.456 4.385 3.960 -0.051 0.000 0.271 537 G HA3 0.456 4.385 3.960 -0.051 0.000 0.271 537 G C -2.524 171.883 174.900 -0.822 0.000 1.236 537 G CA -1.266 42.855 45.100 -1.631 0.000 0.958 537 G HN 0.174 nan 8.290 nan 0.000 0.512 538 P HA 0.197 nan 4.420 nan 0.000 0.269 538 P C -0.906 176.088 177.300 -0.510 0.000 1.209 538 P CA 0.181 62.796 63.100 -0.809 0.000 0.776 538 P CB 0.937 31.778 31.700 -1.431 0.000 0.876 539 K N 1.983 122.149 120.400 -0.390 0.000 2.426 539 K HA 0.367 4.656 4.320 -0.051 0.000 0.254 539 K C -0.192 176.291 176.600 -0.194 0.000 0.936 539 K CA -0.984 55.158 56.287 -0.242 0.000 0.801 539 K CB 1.421 33.814 32.500 -0.178 0.000 1.139 539 K HN 0.232 nan 8.250 nan 0.000 0.424 540 L N 0.000 121.132 121.223 -0.152 0.000 2.949 540 L HA 0.000 4.309 4.340 -0.051 0.000 0.249 540 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 540 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502