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 1k3c_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 3.927 3.960 -0.056 0.000 0.244 6 G C 0.000 174.374 174.900 -0.877 0.000 0.946 6 G CA 0.000 44.717 45.100 -0.638 0.000 0.502 7 L N 1.270 122.192 121.223 -0.503 0.000 2.549 7 L HA 0.702 5.009 4.340 -0.056 0.000 0.259 7 L C -0.038 176.738 176.870 -0.157 0.000 0.934 7 L CA 0.262 54.912 54.840 -0.318 0.000 0.865 7 L CB 1.940 43.848 42.059 -0.252 0.000 1.352 7 L HN 1.021 nan 8.230 nan 0.000 0.410 8 T N 1.006 115.483 114.554 -0.128 0.000 2.943 8 T HA 0.613 4.930 4.350 -0.056 0.000 0.284 8 T C -2.306 172.339 174.700 -0.091 0.000 1.015 8 T CA -1.891 60.151 62.100 -0.096 0.000 1.042 8 T CB 1.621 70.435 68.868 -0.090 0.000 1.055 8 T HN 0.489 nan 8.240 nan 0.000 0.500 9 P HA 0.017 nan 4.420 nan 0.000 0.226 9 P C 1.238 178.483 177.300 -0.091 0.000 1.153 9 P CA 0.645 63.701 63.100 -0.072 0.000 0.777 9 P CB 0.087 31.752 31.700 -0.057 0.000 0.794 10 Q N -0.433 119.309 119.800 -0.097 0.000 2.187 10 Q HA -0.087 4.220 4.340 -0.056 0.000 0.199 10 Q C 1.904 177.808 176.000 -0.161 0.000 0.957 10 Q CA 1.215 56.955 55.803 -0.106 0.000 0.857 10 Q CB -0.544 28.143 28.738 -0.085 0.000 0.929 10 Q HN 0.402 nan 8.270 nan 0.000 0.453 11 E N -0.054 120.028 120.200 -0.197 0.000 2.112 11 E HA -0.060 4.257 4.350 -0.056 0.000 0.190 11 E C 1.723 177.982 176.600 -0.568 0.000 0.979 11 E CA 0.541 56.745 56.400 -0.327 0.000 0.814 11 E CB 0.006 29.555 29.700 -0.253 0.000 0.762 11 E HN 0.299 nan 8.360 nan 0.000 0.460 12 L N 1.009 122.029 121.223 -0.339 0.000 2.201 12 L HA -0.147 4.160 4.340 -0.056 0.000 0.212 12 L C 2.105 178.867 176.870 -0.181 0.000 1.105 12 L CA 0.977 55.680 54.840 -0.229 0.000 0.775 12 L CB -0.164 41.873 42.059 -0.037 0.000 0.913 12 L HN 0.114 nan 8.230 nan 0.000 0.440 13 E N 0.004 120.099 120.200 -0.175 0.000 2.208 13 E HA -0.139 4.178 4.350 -0.056 0.000 0.193 13 E C 2.279 178.809 176.600 -0.117 0.000 0.988 13 E CA 0.844 57.179 56.400 -0.108 0.000 0.828 13 E CB -0.046 29.600 29.700 -0.089 0.000 0.763 13 E HN 0.478 nan 8.360 nan 0.000 0.478 14 A N 0.542 123.230 122.820 -0.220 0.000 2.015 14 A HA -0.169 4.118 4.320 -0.056 0.000 0.219 14 A C 1.500 179.054 177.584 -0.050 0.000 1.163 14 A CA 1.052 52.987 52.037 -0.171 0.000 0.646 14 A CB -0.475 18.375 19.000 -0.250 0.000 0.806 14 A HN 0.230 nan 8.150 nan 0.000 0.448 15 Y N -1.174 119.114 120.300 -0.021 0.000 2.395 15 Y HA 0.268 4.784 4.550 -0.055 0.000 0.293 15 Y C 2.118 177.996 175.900 -0.037 0.000 1.123 15 Y CA 0.298 58.382 58.100 -0.026 0.000 1.227 15 Y CB -0.478 37.963 38.460 -0.032 0.000 1.012 15 Y HN 0.453 nan 8.280 nan 0.000 0.552 16 G N -0.508 108.347 108.800 0.091 0.000 2.205 16 G HA2 -0.184 3.743 3.960 -0.056 0.000 0.180 16 G HA3 -0.184 3.743 3.960 -0.056 0.000 0.180 16 G C -0.046 174.859 174.900 0.008 0.000 1.004 16 G CA -0.276 44.841 45.100 0.028 0.000 0.670 16 G HN 0.178 nan 8.290 nan 0.000 0.496 17 I N 2.613 123.199 120.570 0.026 0.000 2.325 17 I HA 0.459 4.596 4.170 -0.056 0.000 0.291 17 I C 0.399 176.506 176.117 -0.017 0.000 1.019 17 I CA -0.300 61.002 61.300 0.004 0.000 1.302 17 I CB 1.434 39.452 38.000 0.029 0.000 1.401 17 I HN 0.061 nan 8.210 nan 0.000 0.485 18 S N 3.890 119.575 115.700 -0.026 0.000 2.718 18 S HA 0.255 4.691 4.470 -0.056 0.000 0.300 18 S C 0.167 174.747 174.600 -0.033 0.000 1.117 18 S CA -0.547 57.634 58.200 -0.031 0.000 1.002 18 S CB 1.272 64.454 63.200 -0.030 0.000 1.092 18 S HN 0.712 nan 8.310 nan 0.000 0.542 19 D N 0.389 120.769 120.400 -0.034 0.000 2.737 19 D HA -0.127 4.480 4.640 -0.056 0.000 0.233 19 D C -0.684 175.592 176.300 -0.039 0.000 1.155 19 D CA 0.466 54.445 54.000 -0.034 0.000 0.667 19 D CB -1.006 39.775 40.800 -0.031 0.000 1.060 19 D HN 0.251 nan 8.370 nan 0.000 0.427 20 V N 0.382 120.271 119.914 -0.042 0.000 2.405 20 V HA 0.294 4.381 4.120 -0.056 0.000 0.264 20 V C 1.817 177.881 176.094 -0.049 0.000 1.048 20 V CA 0.897 63.168 62.300 -0.048 0.000 0.966 20 V CB 0.662 32.458 31.823 -0.045 0.000 1.015 20 V HN 0.511 nan 8.190 nan 0.000 0.477 21 H N 2.632 121.670 119.070 -0.053 0.000 2.344 21 H HA 0.125 4.648 4.556 -0.056 0.000 0.307 21 H C 0.556 175.850 175.328 -0.056 0.000 1.057 21 H CA 0.901 56.920 56.048 -0.049 0.000 1.373 21 H CB 0.010 29.746 29.762 -0.044 0.000 1.421 21 H HN 0.649 nan 8.280 nan 0.000 0.532 22 D N 0.069 120.424 120.400 -0.074 0.000 2.274 22 D HA 0.491 5.097 4.640 -0.056 0.000 0.239 22 D C -0.757 175.472 176.300 -0.118 0.000 1.104 22 D CA -0.076 53.869 54.000 -0.091 0.000 0.840 22 D CB 1.569 42.304 40.800 -0.108 0.000 1.100 22 D HN 0.580 nan 8.370 nan 0.000 0.477 23 I N 1.758 122.274 120.570 -0.091 0.000 2.447 23 I HA 0.247 4.384 4.170 -0.056 0.000 0.287 23 I C -0.622 175.467 176.117 -0.048 0.000 1.023 23 I CA -1.067 60.188 61.300 -0.076 0.000 1.083 23 I CB 2.148 40.134 38.000 -0.024 0.000 1.245 23 I HN -0.029 nan 8.210 nan 0.000 0.434 24 V N 6.694 126.561 119.914 -0.078 0.000 2.259 24 V HA 0.179 4.266 4.120 -0.056 0.000 0.267 24 V C -0.518 175.650 176.094 0.123 0.000 1.051 24 V CA -0.624 61.687 62.300 0.019 0.000 0.830 24 V CB 0.262 32.088 31.823 0.006 0.000 1.080 24 V HN 0.493 nan 8.190 nan 0.000 0.467 25 Y N 4.824 125.129 120.300 0.008 0.000 2.304 25 Y HA 0.361 4.877 4.550 -0.055 0.000 0.328 25 Y C 1.017 176.911 175.900 -0.009 0.000 1.123 25 Y CA -0.271 57.828 58.100 -0.001 0.000 1.218 25 Y CB 0.519 38.966 38.460 -0.021 0.000 1.207 25 Y HN 0.790 nan 8.280 nan 0.000 0.495 26 N N 4.569 122.780 118.700 -0.815 0.000 2.667 26 N HA -0.148 4.558 4.740 -0.056 0.000 0.263 26 N C -2.833 172.517 175.510 -0.267 0.000 1.038 26 N CA 0.381 53.057 53.050 -0.624 0.000 0.749 26 N CB -0.642 37.413 38.487 -0.719 0.000 0.892 26 N HN 0.456 nan 8.380 nan 0.000 0.546 27 P HA 0.067 nan 4.420 nan 0.000 0.266 27 P C 0.052 177.247 177.300 -0.176 0.000 1.195 27 P CA -0.078 62.966 63.100 -0.093 0.000 0.768 27 P CB 0.749 32.423 31.700 -0.042 0.000 0.838 28 S N 2.362 117.998 115.700 -0.106 0.000 2.624 28 S HA 0.143 4.580 4.470 -0.056 0.000 0.263 28 S C 0.944 175.463 174.600 -0.135 0.000 1.287 28 S CA -0.221 57.916 58.200 -0.106 0.000 0.990 28 S CB 0.105 63.302 63.200 -0.006 0.000 0.950 28 S HN 0.335 nan 8.310 nan 0.000 0.561 29 Y N 0.520 120.796 120.300 -0.040 0.000 2.314 29 Y HA -0.010 4.507 4.550 -0.056 0.000 0.293 29 Y C 2.100 177.981 175.900 -0.033 0.000 1.129 29 Y CA 1.352 59.406 58.100 -0.076 0.000 1.201 29 Y CB -0.437 38.012 38.460 -0.019 0.000 0.999 29 Y HN 0.628 nan 8.280 nan 0.000 0.541 30 D N -0.436 120.050 120.400 0.144 0.000 2.144 30 D HA -0.141 4.466 4.640 -0.056 0.000 0.200 30 D C 2.182 178.569 176.300 0.145 0.000 0.978 30 D CA 0.827 54.897 54.000 0.116 0.000 0.833 30 D CB -0.482 40.359 40.800 0.069 0.000 0.961 30 D HN 0.267 nan 8.370 nan 0.000 0.470 31 L N 0.490 121.767 121.223 0.089 0.000 2.027 31 L HA -0.075 4.232 4.340 -0.056 0.000 0.206 31 L C 2.143 179.060 176.870 0.078 0.000 1.074 31 L CA 1.315 56.208 54.840 0.088 0.000 0.745 31 L CB -0.443 41.658 42.059 0.071 0.000 0.898 31 L HN -0.023 nan 8.230 nan 0.000 0.433 32 L N -1.505 119.717 121.223 -0.001 0.000 2.127 32 L HA -0.270 4.037 4.340 -0.056 0.000 0.211 32 L C 2.497 179.376 176.870 0.016 0.000 1.089 32 L CA 1.592 56.381 54.840 -0.085 0.000 0.757 32 L CB -0.817 41.069 42.059 -0.289 0.000 0.899 32 L HN 0.391 nan 8.230 nan 0.000 0.434 33 Y N 1.315 121.593 120.300 -0.036 0.000 2.163 33 Y HA -0.316 4.201 4.550 -0.056 0.000 0.288 33 Y C 2.838 178.768 175.900 0.049 0.000 1.136 33 Y CA 2.064 60.176 58.100 0.021 0.000 1.147 33 Y CB -0.204 38.278 38.460 0.037 0.000 0.987 33 Y HN 0.329 nan 8.280 nan 0.000 0.509 34 Q N -0.772 119.105 119.800 0.128 0.000 2.230 34 Q HA -0.131 4.175 4.340 -0.056 0.000 0.202 34 Q C 1.722 177.740 176.000 0.029 0.000 0.963 34 Q CA 1.361 57.196 55.803 0.053 0.000 0.866 34 Q CB -0.373 28.437 28.738 0.120 0.000 0.931 34 Q HN 0.423 nan 8.270 nan 0.000 0.452 35 E N 1.651 121.889 120.200 0.063 0.000 2.077 35 E HA -0.186 4.131 4.350 -0.056 0.000 0.193 35 E C 1.774 178.422 176.600 0.081 0.000 0.989 35 E CA 1.509 57.968 56.400 0.097 0.000 0.800 35 E CB 0.050 29.826 29.700 0.127 0.000 0.746 35 E HN 0.616 nan 8.360 nan 0.000 0.452 36 E N 0.126 120.354 120.200 0.048 0.000 2.152 36 E HA -0.098 4.219 4.350 -0.056 0.000 0.192 36 E C 1.581 178.185 176.600 0.005 0.000 0.983 36 E CA 0.335 56.778 56.400 0.072 0.000 0.818 36 E CB 0.131 29.886 29.700 0.092 0.000 0.758 36 E HN 0.024 nan 8.360 nan 0.000 0.467 37 L N 1.213 122.383 121.223 -0.089 0.000 2.591 37 L HA 0.043 4.349 4.340 -0.056 0.000 0.228 37 L C 0.339 177.189 176.870 -0.034 0.000 1.133 37 L CA 0.520 55.296 54.840 -0.107 0.000 0.880 37 L CB -0.541 41.372 42.059 -0.244 0.000 1.033 37 L HN 0.001 nan 8.230 nan 0.000 0.450 38 D N 0.733 121.136 120.400 0.005 0.000 2.479 38 D HA -0.058 4.548 4.640 -0.056 0.000 0.257 38 D C -1.452 174.864 176.300 0.026 0.000 1.230 38 D CA -1.016 53.000 54.000 0.027 0.000 0.912 38 D CB 1.267 42.099 40.800 0.053 0.000 1.130 38 D HN 0.063 nan 8.370 nan 0.000 0.515 39 P HA -0.099 nan 4.420 nan 0.000 0.221 39 P C 0.709 178.022 177.300 0.020 0.000 1.145 39 P CA 0.886 63.995 63.100 0.016 0.000 0.795 39 P CB 0.124 31.832 31.700 0.013 0.000 0.775 40 S N -2.018 113.698 115.700 0.026 0.000 2.679 40 S HA 0.168 4.604 4.470 -0.056 0.000 0.233 40 S C 0.417 175.040 174.600 0.037 0.000 0.951 40 S CA -0.352 57.864 58.200 0.027 0.000 0.973 40 S CB -1.002 62.213 63.200 0.025 0.000 0.778 40 S HN 0.002 nan 8.310 nan 0.000 0.477 41 L N 2.582 123.832 121.223 0.046 0.000 2.375 41 L HA 0.500 4.807 4.340 -0.056 0.000 0.271 41 L C 0.527 177.426 176.870 0.049 0.000 1.107 41 L CA -0.417 54.462 54.840 0.065 0.000 0.806 41 L CB 1.612 43.727 42.059 0.093 0.000 1.146 41 L HN 0.365 nan 8.230 nan 0.000 0.447 42 T N -0.846 113.740 114.554 0.053 0.000 2.908 42 T HA 0.719 5.036 4.350 -0.056 0.000 0.290 42 T C 0.376 175.070 174.700 -0.011 0.000 1.034 42 T CA -0.016 62.092 62.100 0.012 0.000 1.010 42 T CB 1.936 70.807 68.868 0.005 0.000 1.068 42 T HN 0.980 nan 8.240 nan 0.000 0.481 43 G N 1.444 110.174 108.800 -0.116 0.000 2.596 43 G HA2 -0.325 3.602 3.960 -0.056 0.000 0.295 43 G HA3 -0.325 3.602 3.960 -0.056 0.000 0.295 43 G C 0.322 175.070 174.900 -0.254 0.000 1.240 43 G CA 0.680 45.586 45.100 -0.324 0.000 0.985 43 G HN 0.881 nan 8.290 nan 0.000 0.555 44 Y N 1.861 122.067 120.300 -0.157 0.000 2.574 44 Y HA 0.107 4.624 4.550 -0.055 0.000 0.294 44 Y C 2.836 178.907 175.900 0.284 0.000 1.142 44 Y CA 1.599 59.571 58.100 -0.214 0.000 1.314 44 Y CB -0.294 37.571 38.460 -0.993 0.000 0.991 44 Y HN 0.612 nan 8.280 nan 0.000 0.555 45 E N 0.112 120.601 120.200 0.481 0.000 2.285 45 E HA -0.039 4.278 4.350 -0.056 0.000 0.194 45 E C 0.577 177.449 176.600 0.454 0.000 0.997 45 E CA 0.034 56.780 56.400 0.577 0.000 0.845 45 E CB 0.043 29.979 29.700 0.394 0.000 0.782 45 E HN 0.361 nan 8.360 nan 0.000 0.491 46 R N 0.761 121.425 120.500 0.273 0.000 2.623 46 R HA 0.215 4.522 4.340 -0.056 0.000 0.271 46 R C 0.232 176.615 176.300 0.139 0.000 1.043 46 R CA 0.231 56.429 56.100 0.164 0.000 1.083 46 R CB 0.669 31.015 30.300 0.077 0.000 0.974 46 R HN -0.003 nan 8.270 nan 0.000 0.436 47 G N 0.801 109.653 108.800 0.085 0.000 2.571 47 G HA2 0.522 4.448 3.960 -0.056 0.000 0.304 47 G HA3 0.522 4.448 3.960 -0.056 0.000 0.304 47 G C -0.911 173.984 174.900 -0.009 0.000 1.314 47 G CA -0.594 44.525 45.100 0.031 0.000 0.975 47 G HN 0.472 nan 8.290 nan 0.000 0.485 48 V N -0.247 119.650 119.914 -0.027 0.000 2.960 48 V HA 0.839 4.925 4.120 -0.056 0.000 0.315 48 V C -0.699 175.373 176.094 -0.035 0.000 1.087 48 V CA -1.328 60.953 62.300 -0.033 0.000 0.982 48 V CB 1.775 33.579 31.823 -0.031 0.000 1.039 48 V HN 0.704 nan 8.190 nan 0.000 0.437 49 L N 3.848 125.053 121.223 -0.029 0.000 2.275 49 L HA 0.722 5.028 4.340 -0.056 0.000 0.288 49 L C 0.623 177.496 176.870 0.004 0.000 1.046 49 L CA 0.642 55.481 54.840 -0.001 0.000 0.805 49 L CB 1.331 43.400 42.059 0.018 0.000 1.193 49 L HN 1.172 nan 8.230 nan 0.000 0.426 50 T N 0.636 115.196 114.554 0.011 0.000 2.902 50 T HA 0.235 4.552 4.350 -0.056 0.000 0.280 50 T C 1.154 175.863 174.700 0.014 0.000 0.992 50 T CA -0.277 61.817 62.100 -0.011 0.000 1.015 50 T CB 0.711 69.555 68.868 -0.040 0.000 1.044 50 T HN 0.683 nan 8.240 nan 0.000 0.520 51 N N 1.176 119.879 118.700 0.005 0.000 2.519 51 N HA -0.091 4.616 4.740 -0.056 0.000 0.186 51 N C 1.245 176.777 175.510 0.035 0.000 1.062 51 N CA 0.715 53.779 53.050 0.023 0.000 0.910 51 N CB -0.547 37.953 38.487 0.021 0.000 0.958 51 N HN 0.727 nan 8.380 nan 0.000 0.445 52 L N -0.950 120.291 121.223 0.030 0.000 2.591 52 L HA 0.250 4.557 4.340 -0.056 0.000 0.228 52 L C 1.474 178.366 176.870 0.037 0.000 1.133 52 L CA 0.430 55.288 54.840 0.030 0.000 0.880 52 L CB -0.297 41.762 42.059 -0.000 0.000 1.033 52 L HN 0.375 nan 8.230 nan 0.000 0.450 53 G N 0.144 108.979 108.800 0.058 0.000 2.199 53 G HA2 -0.273 3.654 3.960 -0.056 0.000 0.254 53 G HA3 -0.273 3.654 3.960 -0.056 0.000 0.254 53 G C 0.341 175.327 174.900 0.145 0.000 0.982 53 G CA 0.066 45.220 45.100 0.091 0.000 0.632 53 G HN 0.492 nan 8.290 nan 0.000 0.529 54 A N -0.041 122.847 122.820 0.114 0.000 2.306 54 A HA 0.806 5.093 4.320 -0.056 0.000 0.314 54 A C 0.401 178.058 177.584 0.120 0.000 1.164 54 A CA -0.053 52.069 52.037 0.142 0.000 0.822 54 A CB 1.566 20.627 19.000 0.101 0.000 1.130 54 A HN 1.083 nan 8.150 nan 0.000 0.496 55 V N 1.246 121.249 119.914 0.148 0.000 2.649 55 V HA 0.510 4.596 4.120 -0.056 0.000 0.292 55 V C 0.749 176.859 176.094 0.026 0.000 1.055 55 V CA 0.280 62.621 62.300 0.069 0.000 1.023 55 V CB 1.152 33.019 31.823 0.073 0.000 0.992 55 V HN 1.113 nan 8.190 nan 0.000 0.480 56 A N 4.895 127.701 122.820 -0.024 0.000 2.342 56 A HA 0.883 5.170 4.320 -0.056 0.000 0.323 56 A C -0.540 176.976 177.584 -0.112 0.000 1.125 56 A CA -0.462 51.533 52.037 -0.070 0.000 0.785 56 A CB 1.649 20.604 19.000 -0.076 0.000 1.221 56 A HN 1.266 nan 8.150 nan 0.000 0.463 57 V N -0.983 118.802 119.914 -0.215 0.000 3.141 57 V HA 0.799 4.885 4.120 -0.056 0.000 0.312 57 V C -1.232 174.671 176.094 -0.319 0.000 1.157 57 V CA -1.014 61.096 62.300 -0.316 0.000 1.041 57 V CB 2.051 33.430 31.823 -0.740 0.000 1.071 57 V HN 0.651 nan 8.190 nan 0.000 0.441 58 D N 1.131 121.394 120.400 -0.228 0.000 2.217 58 D HA 0.533 5.139 4.640 -0.056 0.000 0.243 58 D C 1.011 177.180 176.300 -0.218 0.000 1.054 58 D CA 0.327 54.231 54.000 -0.160 0.000 0.838 58 D CB 2.040 42.852 40.800 0.020 0.000 1.162 58 D HN 0.966 nan 8.370 nan 0.000 0.472 59 T N -0.340 114.086 114.554 -0.213 0.000 3.148 59 T HA 0.413 4.729 4.350 -0.056 0.000 0.253 59 T C 1.077 175.652 174.700 -0.208 0.000 1.134 59 T CA 0.256 62.372 62.100 0.026 0.000 1.051 59 T CB -0.234 68.770 68.868 0.226 0.000 0.959 59 T HN 0.611 nan 8.240 nan 0.000 0.525 60 G N 1.676 109.987 108.800 -0.815 0.000 2.508 60 G HA2 -0.198 3.729 3.960 -0.056 0.000 0.220 60 G HA3 -0.198 3.729 3.960 -0.056 0.000 0.220 60 G C 0.346 174.827 174.900 -0.699 0.000 1.287 60 G CA -0.317 43.848 45.100 -1.558 0.000 0.916 60 G HN 0.179 nan 8.290 nan 0.000 0.574 61 I N 0.243 120.527 120.570 -0.476 0.000 2.226 61 I HA 0.067 4.204 4.170 -0.056 0.000 0.245 61 I C 1.614 177.517 176.117 -0.357 0.000 1.100 61 I CA 1.251 62.367 61.300 -0.307 0.000 1.374 61 I CB -1.055 36.802 38.000 -0.240 0.000 1.057 61 I HN 0.233 nan 8.210 nan 0.000 0.413 62 F N 0.883 120.761 119.950 -0.121 0.000 2.438 62 F HA 0.125 4.618 4.527 -0.056 0.000 0.360 62 F C 1.518 177.244 175.800 -0.123 0.000 1.118 62 F CA 0.278 58.228 58.000 -0.084 0.000 1.164 62 F CB 0.675 39.683 39.000 0.013 0.000 1.131 62 F HN -0.239 nan 8.300 nan 0.000 0.527 63 T N 1.878 116.364 114.554 -0.113 0.000 3.129 63 T HA 0.425 4.742 4.350 -0.056 0.000 0.267 63 T C 0.357 174.786 174.700 -0.451 0.000 1.018 63 T CA 0.177 62.171 62.100 -0.177 0.000 0.903 63 T CB -0.294 68.492 68.868 -0.136 0.000 1.067 63 T HN 0.816 nan 8.240 nan 0.000 0.549 64 G N 0.156 108.550 108.800 -0.677 0.000 2.600 64 G HA2 0.557 4.484 3.960 -0.056 0.000 0.293 64 G HA3 0.557 4.484 3.960 -0.056 0.000 0.293 64 G C -1.305 173.246 174.900 -0.581 0.000 1.408 64 G CA -0.989 43.605 45.100 -0.844 0.000 0.782 64 G HN 0.162 nan 8.290 nan 0.000 0.482 65 R N -0.636 119.761 120.500 -0.172 0.000 2.801 65 R HA 0.485 4.791 4.340 -0.056 0.000 0.273 65 R C -0.081 176.301 176.300 0.137 0.000 1.080 65 R CA 0.118 56.307 56.100 0.148 0.000 1.197 65 R CB 0.804 31.282 30.300 0.297 0.000 1.109 65 R HN 0.318 nan 8.270 nan 0.000 0.535 66 S N 1.468 117.255 115.700 0.146 0.000 2.252 66 S HA 0.233 4.670 4.470 -0.056 0.000 0.187 66 S C -1.743 172.915 174.600 0.097 0.000 1.587 66 S CA -1.617 56.669 58.200 0.143 0.000 1.215 66 S CB 0.786 64.063 63.200 0.129 0.000 1.085 66 S HN 0.462 nan 8.310 nan 0.000 0.466 67 P HA -0.142 nan 4.420 nan 0.000 0.218 67 P C 0.852 178.142 177.300 -0.018 0.000 1.148 67 P CA 1.040 64.156 63.100 0.028 0.000 0.822 67 P CB 0.178 31.875 31.700 -0.006 0.000 0.784 68 K N -0.464 119.939 120.400 0.005 0.000 2.362 68 K HA -0.078 4.209 4.320 -0.056 0.000 0.200 68 K C 1.013 177.611 176.600 -0.003 0.000 1.046 68 K CA 0.957 57.238 56.287 -0.010 0.000 0.952 68 K CB -0.204 32.315 32.500 0.030 0.000 0.753 68 K HN 0.177 nan 8.250 nan 0.000 0.466 69 D N 0.610 121.039 120.400 0.048 0.000 2.368 69 D HA -0.008 4.599 4.640 -0.056 0.000 0.218 69 D C -0.165 176.242 176.300 0.178 0.000 1.112 69 D CA 0.191 54.301 54.000 0.184 0.000 0.834 69 D CB 0.396 41.277 40.800 0.136 0.000 0.953 69 D HN 0.066 nan 8.370 nan 0.000 0.505 70 K N 0.903 121.268 120.400 -0.057 0.000 2.258 70 K HA 0.246 4.533 4.320 -0.056 0.000 0.284 70 K C -1.273 175.174 176.600 -0.255 0.000 1.051 70 K CA -0.173 56.140 56.287 0.044 0.000 0.923 70 K CB 0.516 33.078 32.500 0.103 0.000 1.046 70 K HN -0.201 nan 8.250 nan 0.000 0.474 71 Y N 3.200 123.676 120.300 0.294 0.000 2.524 71 Y HA 0.451 4.968 4.550 -0.055 0.000 0.347 71 Y C -0.696 175.390 175.900 0.311 0.000 1.005 71 Y CA -1.085 57.167 58.100 0.254 0.000 1.025 71 Y CB 1.627 40.213 38.460 0.211 0.000 1.275 71 Y HN 0.352 nan 8.280 nan 0.000 0.460 72 I N 2.039 122.808 120.570 0.330 0.000 2.466 72 I HA 0.333 4.470 4.170 -0.056 0.000 0.289 72 I C -0.788 175.423 176.117 0.156 0.000 1.026 72 I CA -0.713 60.672 61.300 0.142 0.000 1.078 72 I CB 1.906 39.688 38.000 -0.364 0.000 1.249 72 I HN 0.286 nan 8.210 nan 0.000 0.429 73 V N 6.213 126.143 119.914 0.027 0.000 2.458 73 V HA 0.064 4.150 4.120 -0.056 0.000 0.287 73 V C 0.734 176.836 176.094 0.015 0.000 1.009 73 V CA -0.134 62.147 62.300 -0.032 0.000 1.091 73 V CB -0.022 31.656 31.823 -0.242 0.000 0.960 73 V HN 0.628 nan 8.190 nan 0.000 0.476 74 R N 4.474 124.936 120.500 -0.064 0.000 2.210 74 R HA 0.385 4.692 4.340 -0.056 0.000 0.338 74 R C -0.416 175.829 176.300 -0.091 0.000 1.062 74 R CA -0.237 55.758 56.100 -0.176 0.000 0.902 74 R CB 0.246 30.107 30.300 -0.732 0.000 1.050 74 R HN 0.969 nan 8.270 nan 0.000 0.461 75 D N 1.087 121.493 120.400 0.011 0.000 2.837 75 D HA 0.183 4.790 4.640 -0.056 0.000 0.294 75 D C -0.300 176.035 176.300 0.058 0.000 1.158 75 D CA -0.715 53.287 54.000 0.003 0.000 1.073 75 D CB 0.307 41.094 40.800 -0.021 0.000 1.419 75 D HN 0.186 nan 8.370 nan 0.000 0.584 76 D N -1.392 119.037 120.400 0.048 0.000 2.371 76 D HA 0.026 4.633 4.640 -0.056 0.000 0.221 76 D C 1.036 177.400 176.300 0.106 0.000 0.986 76 D CA 0.946 54.989 54.000 0.072 0.000 0.899 76 D CB -0.065 40.765 40.800 0.049 0.000 0.902 76 D HN 0.351 nan 8.370 nan 0.000 0.530 77 T N -1.460 113.163 114.554 0.115 0.000 3.039 77 T HA -0.023 4.293 4.350 -0.056 0.000 0.250 77 T C 1.893 176.735 174.700 0.237 0.000 1.052 77 T CA 1.236 63.426 62.100 0.150 0.000 1.125 77 T CB 0.272 69.206 68.868 0.111 0.000 0.908 77 T HN 0.279 nan 8.240 nan 0.000 0.473 78 T N -0.645 114.064 114.554 0.258 0.000 3.001 78 T HA 0.272 4.589 4.350 -0.056 0.000 0.251 78 T C 1.716 176.791 174.700 0.626 0.000 1.040 78 T CA -0.262 62.075 62.100 0.395 0.000 0.985 78 T CB 0.220 69.224 68.868 0.227 0.000 1.011 78 T HN 0.114 nan 8.240 nan 0.000 0.509 79 R N 1.699 122.491 120.500 0.487 0.000 2.115 79 R HA -0.149 4.158 4.340 -0.056 0.000 0.239 79 R C 0.960 177.600 176.300 0.567 0.000 1.133 79 R CA 2.373 58.760 56.100 0.478 0.000 0.935 79 R CB -0.356 30.060 30.300 0.195 0.000 0.853 79 R HN 0.312 nan 8.270 nan 0.000 0.433 80 D N -1.290 119.327 120.400 0.361 0.000 2.339 80 D HA -0.008 4.598 4.640 -0.056 0.000 0.217 80 D C 1.122 177.577 176.300 0.258 0.000 1.050 80 D CA 1.004 55.174 54.000 0.284 0.000 0.856 80 D CB 0.885 41.792 40.800 0.179 0.000 0.922 80 D HN 0.499 nan 8.370 nan 0.000 0.518 81 T N -3.208 111.533 114.554 0.311 0.000 2.964 81 T HA 0.152 4.468 4.350 -0.056 0.000 0.249 81 T C 0.665 175.483 174.700 0.197 0.000 1.000 81 T CA -0.388 61.852 62.100 0.233 0.000 0.992 81 T CB 0.013 69.038 68.868 0.261 0.000 1.087 81 T HN -0.147 nan 8.240 nan 0.000 0.489 82 F N 1.496 121.421 119.950 -0.042 0.000 2.410 82 F HA 0.446 4.940 4.527 -0.055 0.000 0.334 82 F C -0.001 175.540 175.800 -0.432 0.000 1.134 82 F CA -1.312 56.420 58.000 -0.447 0.000 1.227 82 F CB 0.692 38.869 39.000 -1.373 0.000 1.194 82 F HN 0.216 nan 8.300 nan 0.000 0.571 83 W N 6.768 127.847 121.300 -0.370 0.000 2.072 83 W HA 0.269 4.897 4.660 -0.054 0.000 0.413 83 W C -1.315 175.161 176.519 -0.072 0.000 0.865 83 W CA -1.818 55.438 57.345 -0.149 0.000 1.579 83 W CB -0.515 28.866 29.460 -0.132 0.000 1.720 83 W HN 0.376 nan 8.180 nan 0.000 0.301 84 W N 3.781 125.185 121.300 0.172 0.000 2.216 84 W HA 0.323 4.950 4.660 -0.055 0.000 0.326 84 W C 1.445 177.854 176.519 -0.184 0.000 1.319 84 W CA 0.008 57.366 57.345 0.020 0.000 1.213 84 W CB 0.592 30.093 29.460 0.068 0.000 1.171 84 W HN 0.489 nan 8.180 nan 0.000 0.557 85 A N 1.989 124.849 122.820 0.066 0.000 2.121 85 A HA -0.194 4.093 4.320 -0.056 0.000 0.218 85 A C 1.601 179.171 177.584 -0.023 0.000 1.154 85 A CA 1.727 53.697 52.037 -0.111 0.000 0.679 85 A CB -0.446 18.488 19.000 -0.110 0.000 0.795 85 A HN 0.730 nan 8.150 nan 0.000 0.458 86 D N -1.504 118.939 120.400 0.071 0.000 2.398 86 D HA 0.015 4.622 4.640 -0.056 0.000 0.210 86 D C 0.777 177.113 176.300 0.059 0.000 1.094 86 D CA 0.071 54.095 54.000 0.040 0.000 0.839 86 D CB -0.147 40.660 40.800 0.013 0.000 0.963 86 D HN 0.193 nan 8.370 nan 0.000 0.506 87 K N 0.803 121.278 120.400 0.125 0.000 2.458 87 K HA 0.155 4.442 4.320 -0.056 0.000 0.194 87 K C 1.059 177.726 176.600 0.113 0.000 1.024 87 K CA 0.480 56.852 56.287 0.142 0.000 1.108 87 K CB 0.141 32.796 32.500 0.259 0.000 0.846 87 K HN 0.311 nan 8.250 nan 0.000 0.518 88 G N 2.517 111.359 108.800 0.072 0.000 2.305 88 G HA2 -0.302 3.624 3.960 -0.056 0.000 0.287 88 G HA3 -0.302 3.624 3.960 -0.056 0.000 0.287 88 G C 0.028 174.980 174.900 0.087 0.000 1.036 88 G CA 0.490 45.622 45.100 0.053 0.000 0.887 88 G HN 0.348 nan 8.290 nan 0.000 0.505 89 K N 0.077 120.568 120.400 0.152 0.000 3.167 89 K HA 0.535 4.822 4.320 -0.056 0.000 0.208 89 K C 0.770 177.583 176.600 0.354 0.000 1.159 89 K CA 0.209 56.658 56.287 0.270 0.000 1.018 89 K CB 0.710 33.461 32.500 0.418 0.000 0.927 89 K HN 1.465 nan 8.250 nan 0.000 0.476 90 G N 1.379 110.266 108.800 0.144 0.000 2.617 90 G HA2 -0.187 3.740 3.960 -0.056 0.000 0.686 90 G HA3 -0.187 3.740 3.960 -0.056 0.000 0.686 90 G C -1.322 173.556 174.900 -0.037 0.000 1.214 90 G CA -1.065 44.107 45.100 0.120 0.000 0.796 90 G HN 0.199 nan 8.290 nan 0.000 0.654 91 K N 0.819 121.180 120.400 -0.065 0.000 2.349 91 K HA 0.444 4.731 4.320 -0.056 0.000 0.288 91 K C 0.580 176.983 176.600 -0.329 0.000 1.058 91 K CA 0.251 56.439 56.287 -0.165 0.000 0.953 91 K CB -0.068 32.380 32.500 -0.088 0.000 0.997 91 K HN 0.867 nan 8.250 nan 0.000 0.477 92 N N 1.252 119.653 118.700 -0.498 0.000 2.732 92 N HA 0.205 4.912 4.740 -0.056 0.000 0.259 92 N C -1.036 174.249 175.510 -0.375 0.000 1.402 92 N CA -0.881 51.800 53.050 -0.615 0.000 0.829 92 N CB 1.258 38.932 38.487 -1.355 0.000 1.495 92 N HN 0.224 nan 8.380 nan 0.000 0.511 93 D N -0.760 119.462 120.400 -0.297 0.000 2.342 93 D HA 0.065 4.672 4.640 -0.056 0.000 0.221 93 D C -0.588 175.612 176.300 -0.167 0.000 1.101 93 D CA 0.202 54.081 54.000 -0.202 0.000 0.837 93 D CB -0.498 40.210 40.800 -0.154 0.000 0.938 93 D HN 0.530 nan 8.370 nan 0.000 0.508 94 N N 1.500 120.105 118.700 -0.158 0.000 3.245 94 N HA 0.045 4.752 4.740 -0.056 0.000 0.296 94 N C -0.279 175.289 175.510 0.097 0.000 1.254 94 N CA -0.048 52.987 53.050 -0.025 0.000 1.190 94 N CB 0.384 38.887 38.487 0.027 0.000 1.460 94 N HN -0.080 nan 8.380 nan 0.000 0.538 95 K N 2.104 122.501 120.400 -0.005 0.000 2.350 95 K HA 0.146 4.432 4.320 -0.056 0.000 0.279 95 K C -2.171 174.581 176.600 0.253 0.000 1.027 95 K CA -1.394 54.926 56.287 0.054 0.000 0.969 95 K CB 0.418 32.804 32.500 -0.189 0.000 0.954 95 K HN 0.195 nan 8.250 nan 0.000 0.474 96 P HA 0.090 nan 4.420 nan 0.000 0.275 96 P C -1.112 176.274 177.300 0.144 0.000 1.227 96 P CA -0.415 62.712 63.100 0.047 0.000 0.781 96 P CB 0.849 32.347 31.700 -0.336 0.000 0.906 97 L N 2.552 123.837 121.223 0.104 0.000 2.408 97 L HA 0.418 4.724 4.340 -0.056 0.000 0.268 97 L C 0.004 176.887 176.870 0.022 0.000 0.986 97 L CA -0.427 54.475 54.840 0.104 0.000 0.820 97 L CB 2.008 44.185 42.059 0.196 0.000 1.303 97 L HN 0.466 nan 8.230 nan 0.000 0.411 98 S N 3.289 118.997 115.700 0.013 0.000 2.592 98 S HA 0.433 4.870 4.470 -0.056 0.000 0.271 98 S C -2.066 172.565 174.600 0.051 0.000 1.326 98 S CA -0.796 57.405 58.200 0.001 0.000 1.024 98 S CB 0.898 64.095 63.200 -0.006 0.000 0.921 98 S HN 0.617 nan 8.310 nan 0.000 0.527 99 P HA -0.065 nan 4.420 nan 0.000 0.218 99 P C 0.969 178.360 177.300 0.152 0.000 1.148 99 P CA 1.124 64.267 63.100 0.071 0.000 0.822 99 P CB 0.048 31.761 31.700 0.021 0.000 0.784 100 E N -1.225 119.026 120.200 0.085 0.000 2.047 100 E HA -0.117 4.200 4.350 -0.056 0.000 0.191 100 E C 1.926 178.570 176.600 0.074 0.000 0.987 100 E CA 1.622 58.062 56.400 0.067 0.000 0.799 100 E CB -1.336 28.377 29.700 0.020 0.000 0.752 100 E HN 0.199 nan 8.360 nan 0.000 0.449 101 T N 0.821 115.415 114.554 0.066 0.000 2.867 101 T HA -0.143 4.174 4.350 -0.056 0.000 0.268 101 T C 1.258 175.996 174.700 0.064 0.000 1.057 101 T CA 0.907 63.036 62.100 0.048 0.000 1.136 101 T CB -0.301 68.567 68.868 -0.001 0.000 0.874 101 T HN 0.410 nan 8.240 nan 0.000 0.466 102 W N 2.268 123.533 121.300 -0.059 0.000 2.355 102 W HA -0.172 4.455 4.660 -0.055 0.000 0.309 102 W C 1.633 178.105 176.519 -0.078 0.000 1.206 102 W CA 1.023 58.325 57.345 -0.073 0.000 1.284 102 W CB -0.322 29.114 29.460 -0.039 0.000 1.145 102 W HN 0.196 nan 8.180 nan 0.000 0.502 103 Q N -0.110 119.679 119.800 -0.018 0.000 2.181 103 Q HA -0.276 4.030 4.340 -0.056 0.000 0.205 103 Q C 1.978 177.868 176.000 -0.183 0.000 0.980 103 Q CA 2.238 57.964 55.803 -0.128 0.000 0.862 103 Q CB -1.083 27.683 28.738 0.047 0.000 0.905 103 Q HN 0.613 nan 8.270 nan 0.000 0.429 104 H N 0.686 119.632 119.070 -0.208 0.000 2.357 104 H HA 0.011 4.534 4.556 -0.056 0.000 0.301 104 H C 1.961 177.097 175.328 -0.320 0.000 1.082 104 H CA 1.251 57.171 56.048 -0.214 0.000 1.342 104 H CB -0.240 29.417 29.762 -0.174 0.000 1.389 104 H HN 0.102 nan 8.280 nan 0.000 0.511 105 L N 0.102 120.932 121.223 -0.656 0.000 2.093 105 L HA -0.119 4.188 4.340 -0.056 0.000 0.208 105 L C 2.668 179.140 176.870 -0.664 0.000 1.085 105 L CA 1.568 55.885 54.840 -0.871 0.000 0.755 105 L CB -0.389 41.138 42.059 -0.888 0.000 0.904 105 L HN 0.280 nan 8.230 nan 0.000 0.435 106 K N 0.312 120.280 120.400 -0.720 0.000 2.148 106 K HA -0.112 4.175 4.320 -0.056 0.000 0.204 106 K C 2.053 178.438 176.600 -0.358 0.000 1.050 106 K CA 1.160 57.078 56.287 -0.615 0.000 0.942 106 K CB -0.153 31.903 32.500 -0.740 0.000 0.724 106 K HN 0.316 nan 8.250 nan 0.000 0.446 107 G N 1.410 110.012 108.800 -0.330 0.000 2.404 107 G HA2 -0.214 3.713 3.960 -0.056 0.000 0.215 107 G HA3 -0.214 3.713 3.960 -0.056 0.000 0.215 107 G C 1.475 176.249 174.900 -0.210 0.000 1.174 107 G CA 0.608 45.579 45.100 -0.215 0.000 0.780 107 G HN 0.181 nan 8.290 nan 0.000 0.537 108 L N 0.165 121.204 121.223 -0.307 0.000 2.012 108 L HA -0.114 4.192 4.340 -0.056 0.000 0.210 108 L C 3.005 179.811 176.870 -0.106 0.000 1.073 108 L CA 0.733 55.445 54.840 -0.214 0.000 0.748 108 L CB -0.658 41.227 42.059 -0.291 0.000 0.891 108 L HN 0.098 nan 8.230 nan 0.000 0.431 109 V N -0.181 119.671 119.914 -0.102 0.000 2.270 109 V HA -0.262 3.825 4.120 -0.056 0.000 0.245 109 V C 2.778 178.811 176.094 -0.101 0.000 1.043 109 V CA 2.307 64.558 62.300 -0.081 0.000 1.014 109 V CB -1.042 30.729 31.823 -0.087 0.000 0.645 109 V HN 0.685 nan 8.190 nan 0.000 0.447 110 T N -1.178 113.307 114.554 -0.115 0.000 2.759 110 T HA -0.269 4.047 4.350 -0.056 0.000 0.269 110 T C 1.987 176.648 174.700 -0.066 0.000 1.042 110 T CA 1.558 63.608 62.100 -0.082 0.000 1.140 110 T CB -0.399 68.423 68.868 -0.077 0.000 0.864 110 T HN 0.371 nan 8.240 nan 0.000 0.455 111 R N 0.544 121.001 120.500 -0.072 0.000 2.092 111 R HA -0.030 4.277 4.340 -0.056 0.000 0.231 111 R C 2.792 179.061 176.300 -0.051 0.000 1.119 111 R CA 1.482 57.549 56.100 -0.055 0.000 0.970 111 R CB -0.305 29.963 30.300 -0.054 0.000 0.864 111 R HN 0.433 nan 8.270 nan 0.000 0.440 112 Q N 0.964 120.729 119.800 -0.058 0.000 2.124 112 Q HA -0.083 4.223 4.340 -0.056 0.000 0.202 112 Q C 1.690 177.648 176.000 -0.069 0.000 0.977 112 Q CA 1.536 57.303 55.803 -0.059 0.000 0.850 112 Q CB -0.081 28.615 28.738 -0.070 0.000 0.901 112 Q HN 0.344 nan 8.270 nan 0.000 0.429 113 L N -0.154 121.025 121.223 -0.073 0.000 2.418 113 L HA 0.143 4.450 4.340 -0.056 0.000 0.218 113 L C 0.633 177.470 176.870 -0.056 0.000 1.125 113 L CA -0.174 54.624 54.840 -0.071 0.000 0.835 113 L CB -0.069 41.948 42.059 -0.069 0.000 0.953 113 L HN -0.053 nan 8.230 nan 0.000 0.454 114 S N 0.161 115.832 115.700 -0.048 0.000 2.562 114 S HA 0.310 4.747 4.470 -0.056 0.000 0.281 114 S C 1.195 175.769 174.600 -0.042 0.000 1.333 114 S CA 0.387 58.563 58.200 -0.041 0.000 1.052 114 S CB 0.987 64.165 63.200 -0.036 0.000 0.884 114 S HN 0.555 nan 8.310 nan 0.000 0.506 115 G N 1.947 110.723 108.800 -0.041 0.000 2.166 115 G HA2 -0.223 3.704 3.960 -0.056 0.000 0.260 115 G HA3 -0.223 3.704 3.960 -0.056 0.000 0.260 115 G C -0.023 174.848 174.900 -0.048 0.000 0.986 115 G CA 0.280 45.356 45.100 -0.040 0.000 0.683 115 G HN 0.499 nan 8.290 nan 0.000 0.527 116 K N -0.609 119.755 120.400 -0.059 0.000 2.258 116 K HA 0.542 4.829 4.320 -0.056 0.000 0.236 116 K C 0.181 176.720 176.600 -0.102 0.000 1.008 116 K CA -1.165 55.078 56.287 -0.074 0.000 0.869 116 K CB 1.042 33.495 32.500 -0.078 0.000 1.171 116 K HN 0.145 nan 8.250 nan 0.000 0.447 117 R N 1.992 122.411 120.500 -0.135 0.000 2.267 117 R HA 0.194 4.500 4.340 -0.056 0.000 0.319 117 R C -1.044 175.077 176.300 -0.299 0.000 1.067 117 R CA -0.429 55.543 56.100 -0.213 0.000 0.936 117 R CB -0.151 30.005 30.300 -0.240 0.000 1.006 117 R HN 0.276 nan 8.270 nan 0.000 0.452 118 L N 5.859 126.912 121.223 -0.283 0.000 2.334 118 L HA 0.497 4.803 4.340 -0.056 0.000 0.276 118 L C -0.655 176.030 176.870 -0.307 0.000 1.014 118 L CA -0.518 54.178 54.840 -0.240 0.000 0.815 118 L CB 1.295 43.300 42.059 -0.090 0.000 1.268 118 L HN 0.494 nan 8.230 nan 0.000 0.428 119 F N 2.504 122.433 119.950 -0.034 0.000 2.415 119 F HA 0.549 5.042 4.527 -0.055 0.000 0.348 119 F C 0.077 175.863 175.800 -0.023 0.000 1.119 119 F CA -0.799 57.179 58.000 -0.038 0.000 1.069 119 F CB 1.578 40.539 39.000 -0.065 0.000 1.124 119 F HN -0.021 nan 8.300 nan 0.000 0.472 120 V N 4.967 124.980 119.914 0.166 0.000 2.349 120 V HA 0.319 4.405 4.120 -0.056 0.000 0.284 120 V C -0.569 175.490 176.094 -0.058 0.000 1.014 120 V CA -0.730 61.641 62.300 0.117 0.000 0.826 120 V CB 1.460 33.428 31.823 0.241 0.000 1.009 120 V HN 0.474 nan 8.190 nan 0.000 0.431 121 V N 4.111 123.998 119.914 -0.046 0.000 2.333 121 V HA 0.410 4.497 4.120 -0.056 0.000 0.274 121 V C -0.291 175.734 176.094 -0.114 0.000 1.028 121 V CA -0.577 61.618 62.300 -0.176 0.000 0.851 121 V CB 1.564 33.274 31.823 -0.187 0.000 1.000 121 V HN 0.738 nan 8.190 nan 0.000 0.456 122 D N 4.013 124.189 120.400 -0.374 0.000 2.225 122 D HA 0.779 5.386 4.640 -0.056 0.000 0.248 122 D C 0.090 176.114 176.300 -0.459 0.000 1.096 122 D CA 0.385 54.035 54.000 -0.584 0.000 0.863 122 D CB 1.995 42.055 40.800 -1.234 0.000 1.156 122 D HN 0.787 nan 8.370 nan 0.000 0.450 123 A N 1.605 124.331 122.820 -0.156 0.000 2.588 123 A HA 0.725 5.012 4.320 -0.056 0.000 0.290 123 A C -1.646 176.018 177.584 0.132 0.000 1.136 123 A CA -0.694 51.327 52.037 -0.028 0.000 0.681 123 A CB 0.929 19.986 19.000 0.094 0.000 1.282 123 A HN 0.313 nan 8.150 nan 0.000 0.421 124 F N -0.629 119.572 119.950 0.419 0.000 2.522 124 F HA 0.624 5.118 4.527 -0.056 0.000 0.324 124 F C 0.281 176.332 175.800 0.418 0.000 1.077 124 F CA -1.057 57.162 58.000 0.364 0.000 0.944 124 F CB 2.022 41.187 39.000 0.275 0.000 1.175 124 F HN 0.582 nan 8.300 nan 0.000 0.468 125 C N 2.692 122.330 119.300 0.563 0.000 2.291 125 C HA 0.830 5.256 4.460 -0.056 0.000 0.322 125 C C -0.094 175.050 174.990 0.257 0.000 1.205 125 C CA -0.021 59.261 59.018 0.440 0.000 1.495 125 C CB -0.793 27.183 27.740 0.393 0.000 2.127 125 C HN 1.164 nan 8.230 nan 0.000 0.452 126 G N 4.402 113.399 108.800 0.329 0.000 3.187 126 G HA2 0.354 4.281 3.960 -0.056 0.000 0.682 126 G HA3 0.354 4.281 3.960 -0.056 0.000 0.682 126 G C 0.262 175.352 174.900 0.318 0.000 1.266 126 G CA -0.218 45.145 45.100 0.439 0.000 0.902 126 G HN 1.597 nan 8.290 nan 0.000 0.589 127 A N 1.977 125.020 122.820 0.370 0.000 2.066 127 A HA 0.177 4.464 4.320 -0.056 0.000 0.218 127 A C 1.116 178.701 177.584 0.002 0.000 1.157 127 A CA 1.399 53.544 52.037 0.179 0.000 0.670 127 A CB -0.195 18.933 19.000 0.214 0.000 0.804 127 A HN 0.765 nan 8.150 nan 0.000 0.453 128 N N -0.010 118.624 118.700 -0.111 0.000 2.438 128 N HA 0.313 5.020 4.740 -0.056 0.000 0.282 128 N C -2.275 173.109 175.510 -0.211 0.000 1.037 128 N CA -1.701 51.204 53.050 -0.240 0.000 0.942 128 N CB 1.348 39.547 38.487 -0.480 0.000 1.136 128 N HN -0.088 nan 8.380 nan 0.000 0.481 129 P HA -0.219 nan 4.420 nan 0.000 0.216 129 P C 0.721 177.931 177.300 -0.149 0.000 1.150 129 P CA 1.169 64.140 63.100 -0.215 0.000 0.843 129 P CB 0.141 31.741 31.700 -0.167 0.000 0.787 130 D N -1.628 118.695 120.400 -0.127 0.000 2.264 130 D HA -0.092 4.515 4.640 -0.056 0.000 0.208 130 D C 1.205 177.471 176.300 -0.058 0.000 0.966 130 D CA 1.820 55.769 54.000 -0.084 0.000 0.864 130 D CB -0.893 39.861 40.800 -0.076 0.000 0.933 130 D HN 0.267 nan 8.370 nan 0.000 0.499 131 T N -2.506 112.006 114.554 -0.071 0.000 3.058 131 T HA 0.122 4.439 4.350 -0.056 0.000 0.278 131 T C 0.964 175.687 174.700 0.039 0.000 0.974 131 T CA -0.782 61.321 62.100 0.006 0.000 0.893 131 T CB 0.321 69.226 68.868 0.062 0.000 1.138 131 T HN 0.220 nan 8.240 nan 0.000 0.529 132 R N 1.215 121.719 120.500 0.005 0.000 2.679 132 R HA 0.599 4.905 4.340 -0.056 0.000 0.269 132 R C -0.656 175.698 176.300 0.091 0.000 1.076 132 R CA -0.676 55.457 56.100 0.056 0.000 1.160 132 R CB 0.418 30.719 30.300 0.001 0.000 1.054 132 R HN 0.209 nan 8.270 nan 0.000 0.507 133 L N 1.351 122.669 121.223 0.158 0.000 2.309 133 L HA 0.254 4.560 4.340 -0.056 0.000 0.282 133 L C -0.230 176.816 176.870 0.293 0.000 1.036 133 L CA -0.703 54.239 54.840 0.170 0.000 0.806 133 L CB 2.160 44.281 42.059 0.104 0.000 1.220 133 L HN 0.745 nan 8.230 nan 0.000 0.429 134 S N 2.423 118.240 115.700 0.195 0.000 2.642 134 S HA 0.318 4.754 4.470 -0.056 0.000 0.309 134 S C -0.137 174.595 174.600 0.220 0.000 1.125 134 S CA -0.534 57.712 58.200 0.076 0.000 1.055 134 S CB 0.338 63.248 63.200 -0.482 0.000 1.157 134 S HN 0.267 nan 8.310 nan 0.000 0.513 135 V N 4.196 124.294 119.914 0.307 0.000 2.439 135 V HA 0.469 4.556 4.120 -0.056 0.000 0.282 135 V C 0.411 176.527 176.094 0.037 0.000 1.039 135 V CA -0.869 61.472 62.300 0.068 0.000 0.913 135 V CB 1.184 32.856 31.823 -0.251 0.000 0.983 135 V HN 0.665 nan 8.190 nan 0.000 0.460 136 R N 4.074 124.516 120.500 -0.097 0.000 2.265 136 R HA 0.520 4.827 4.340 -0.056 0.000 0.328 136 R C -1.484 174.661 176.300 -0.257 0.000 0.969 136 R CA -0.423 55.640 56.100 -0.061 0.000 0.832 136 R CB 0.647 30.971 30.300 0.040 0.000 1.139 136 R HN 0.570 nan 8.270 nan 0.000 0.457 137 F N 5.525 125.404 119.950 -0.119 0.000 2.408 137 F HA 0.447 4.940 4.527 -0.056 0.000 0.344 137 F C 0.278 176.027 175.800 -0.085 0.000 1.112 137 F CA -0.761 57.164 58.000 -0.125 0.000 1.096 137 F CB 1.319 40.222 39.000 -0.161 0.000 1.129 137 F HN 0.246 nan 8.300 nan 0.000 0.486 138 I N 2.533 123.134 120.570 0.052 0.000 2.418 138 I HA 0.465 4.601 4.170 -0.056 0.000 0.287 138 I C -0.171 175.950 176.117 0.007 0.000 1.008 138 I CA -0.274 61.046 61.300 0.034 0.000 1.104 138 I CB 2.188 40.182 38.000 -0.010 0.000 1.264 138 I HN 0.593 nan 8.210 nan 0.000 0.438 139 T N 3.097 117.674 114.554 0.038 0.000 2.843 139 T HA 0.308 4.625 4.350 -0.056 0.000 0.302 139 T C -0.129 174.608 174.700 0.062 0.000 1.232 139 T CA -0.443 61.649 62.100 -0.014 0.000 1.009 139 T CB 1.784 70.613 68.868 -0.066 0.000 1.254 139 T HN 0.821 nan 8.240 nan 0.000 0.504 140 E N 0.910 121.092 120.200 -0.030 0.000 2.562 140 E HA 0.401 4.717 4.350 -0.056 0.000 0.214 140 E C -0.524 176.117 176.600 0.069 0.000 0.979 140 E CA -0.288 56.116 56.400 0.008 0.000 1.002 140 E CB 0.750 30.392 29.700 -0.097 0.000 1.048 140 E HN 0.242 nan 8.360 nan 0.000 0.488 141 V N 1.761 121.643 119.914 -0.054 0.000 2.384 141 V HA 0.404 4.490 4.120 -0.056 0.000 0.287 141 V C 1.078 177.014 176.094 -0.263 0.000 1.020 141 V CA -0.069 62.120 62.300 -0.186 0.000 0.850 141 V CB 1.299 32.778 31.823 -0.573 0.000 0.987 141 V HN 0.342 nan 8.190 nan 0.000 0.436 142 A N 6.077 128.769 122.820 -0.213 0.000 1.902 142 A HA -0.138 4.149 4.320 -0.056 0.000 0.217 142 A C 1.815 179.252 177.584 -0.244 0.000 1.181 142 A CA 2.007 53.682 52.037 -0.604 0.000 0.623 142 A CB -0.449 18.384 19.000 -0.278 0.000 0.818 142 A HN 1.060 nan 8.150 nan 0.000 0.443 143 W N -0.159 121.123 121.300 -0.031 0.000 2.465 143 W HA -0.132 4.495 4.660 -0.056 0.000 0.268 143 W C 1.388 177.945 176.519 0.063 0.000 1.242 143 W CA 0.906 58.299 57.345 0.081 0.000 1.248 143 W CB -0.604 28.935 29.460 0.131 0.000 1.118 143 W HN 0.431 nan 8.180 nan 0.000 0.587 144 Q N 1.061 120.717 119.800 -0.240 0.000 2.172 144 Q HA -0.052 4.255 4.340 -0.056 0.000 0.200 144 Q C 2.739 178.695 176.000 -0.073 0.000 0.964 144 Q CA 1.652 57.300 55.803 -0.260 0.000 0.855 144 Q CB -0.298 28.085 28.738 -0.592 0.000 0.918 144 Q HN 0.353 nan 8.270 nan 0.000 0.444 145 A N 0.525 123.237 122.820 -0.180 0.000 1.968 145 A HA -0.206 4.081 4.320 -0.056 0.000 0.217 145 A C 1.833 179.363 177.584 -0.089 0.000 1.169 145 A CA 1.463 53.381 52.037 -0.198 0.000 0.638 145 A CB -0.556 18.202 19.000 -0.404 0.000 0.812 145 A HN 0.331 nan 8.150 nan 0.000 0.446 146 H N -0.889 118.114 119.070 -0.112 0.000 2.326 146 H HA -0.135 4.387 4.556 -0.055 0.000 0.301 146 H C 1.696 177.047 175.328 0.039 0.000 1.081 146 H CA 1.690 57.724 56.048 -0.023 0.000 1.334 146 H CB -0.742 29.079 29.762 0.099 0.000 1.385 146 H HN 0.446 nan 8.280 nan 0.000 0.504 147 F N 1.172 121.123 119.950 0.001 0.000 2.091 147 F HA -0.233 4.261 4.527 -0.056 0.000 0.299 147 F C 2.503 178.210 175.800 -0.155 0.000 1.103 147 F CA 2.399 60.327 58.000 -0.120 0.000 1.228 147 F CB -0.653 38.330 39.000 -0.029 0.000 0.984 147 F HN 0.099 nan 8.300 nan 0.000 0.477 148 V N -1.487 118.451 119.914 0.040 0.000 3.041 148 V HA -0.127 3.960 4.120 -0.056 0.000 0.260 148 V C 2.197 178.161 176.094 -0.217 0.000 1.105 148 V CA 1.887 64.077 62.300 -0.184 0.000 1.125 148 V CB -0.928 30.425 31.823 -0.783 0.000 0.730 148 V HN 0.448 nan 8.190 nan 0.000 0.479 149 K N 0.365 120.663 120.400 -0.169 0.000 2.116 149 K HA -0.103 4.184 4.320 -0.056 0.000 0.203 149 K C 2.025 178.599 176.600 -0.043 0.000 1.052 149 K CA 1.360 57.554 56.287 -0.154 0.000 0.952 149 K CB -0.073 32.266 32.500 -0.268 0.000 0.729 149 K HN 0.485 nan 8.250 nan 0.000 0.446 150 N N 0.461 119.131 118.700 -0.050 0.000 2.080 150 N HA -0.091 4.616 4.740 -0.056 0.000 0.189 150 N C 1.582 176.919 175.510 -0.288 0.000 1.036 150 N CA 1.266 54.241 53.050 -0.125 0.000 0.846 150 N CB -0.065 38.252 38.487 -0.284 0.000 1.015 150 N HN 0.164 nan 8.380 nan 0.000 0.423 151 M N -0.631 118.692 119.600 -0.461 0.000 2.419 151 M HA 0.130 4.577 4.480 -0.056 0.000 0.264 151 M C 0.137 176.118 176.300 -0.532 0.000 1.082 151 M CA 0.442 55.388 55.300 -0.589 0.000 1.119 151 M CB -0.690 31.349 32.600 -0.935 0.000 1.398 151 M HN -0.085 nan 8.290 nan 0.000 0.453 152 F N -0.594 119.227 119.950 -0.214 0.000 2.525 152 F HA 0.474 4.968 4.527 -0.055 0.000 0.346 152 F C 0.630 176.436 175.800 0.011 0.000 1.072 152 F CA -1.090 56.873 58.000 -0.062 0.000 1.033 152 F CB 0.816 39.796 39.000 -0.033 0.000 1.324 152 F HN -0.282 nan 8.300 nan 0.000 0.491 153 I N 2.064 122.831 120.570 0.329 0.000 2.421 153 I HA 0.163 4.299 4.170 -0.056 0.000 0.291 153 I C -0.152 176.133 176.117 0.279 0.000 1.089 153 I CA -0.145 61.339 61.300 0.306 0.000 1.354 153 I CB 0.309 38.553 38.000 0.406 0.000 1.413 153 I HN 0.321 nan 8.210 nan 0.000 0.513 154 R N 7.376 127.995 120.500 0.198 0.000 2.343 154 R HA 0.227 4.533 4.340 -0.056 0.000 0.326 154 R C -2.185 174.214 176.300 0.166 0.000 1.055 154 R CA -1.444 54.728 56.100 0.120 0.000 0.961 154 R CB -0.218 30.155 30.300 0.123 0.000 0.978 154 R HN 0.334 nan 8.270 nan 0.000 0.443 155 P HA -0.031 nan 4.420 nan 0.000 0.271 155 P C -0.343 177.060 177.300 0.172 0.000 1.244 155 P CA -0.276 62.953 63.100 0.216 0.000 0.793 155 P CB 0.694 32.418 31.700 0.040 0.000 0.984 156 S N -0.593 115.238 115.700 0.220 0.000 2.693 156 S HA 0.215 4.652 4.470 -0.056 0.000 0.276 156 S C 0.740 175.422 174.600 0.137 0.000 1.192 156 S CA -0.514 57.777 58.200 0.152 0.000 0.994 156 S CB 0.544 63.835 63.200 0.151 0.000 1.012 156 S HN 0.327 nan 8.310 nan 0.000 0.550 157 D N 0.914 121.376 120.400 0.104 0.000 2.182 157 D HA -0.100 4.506 4.640 -0.056 0.000 0.201 157 D C 1.568 177.938 176.300 0.118 0.000 0.986 157 D CA 1.501 55.560 54.000 0.098 0.000 0.847 157 D CB -0.223 40.622 40.800 0.076 0.000 0.942 157 D HN 0.670 nan 8.370 nan 0.000 0.467 158 E N 0.762 121.035 120.200 0.122 0.000 2.152 158 E HA -0.076 4.241 4.350 -0.056 0.000 0.192 158 E C 1.947 178.652 176.600 0.174 0.000 0.983 158 E CA 0.578 57.054 56.400 0.126 0.000 0.818 158 E CB -0.120 29.644 29.700 0.105 0.000 0.758 158 E HN 0.408 nan 8.360 nan 0.000 0.467 159 E N 0.156 120.495 120.200 0.231 0.000 2.152 159 E HA -0.059 4.258 4.350 -0.056 0.000 0.192 159 E C 1.903 178.736 176.600 0.388 0.000 0.983 159 E CA 0.472 57.085 56.400 0.354 0.000 0.818 159 E CB -0.006 30.007 29.700 0.522 0.000 0.758 159 E HN 0.226 nan 8.360 nan 0.000 0.467 160 L N 0.516 121.902 121.223 0.272 0.000 2.156 160 L HA -0.090 4.217 4.340 -0.056 0.000 0.208 160 L C 2.532 179.540 176.870 0.230 0.000 1.095 160 L CA 0.577 55.554 54.840 0.229 0.000 0.770 160 L CB -0.370 41.772 42.059 0.139 0.000 0.914 160 L HN 0.145 nan 8.230 nan 0.000 0.439 161 A N 0.233 123.163 122.820 0.183 0.000 1.865 161 A HA -0.144 4.142 4.320 -0.056 0.000 0.217 161 A C 1.968 179.640 177.584 0.146 0.000 1.191 161 A CA 1.880 53.998 52.037 0.135 0.000 0.623 161 A CB -0.994 18.070 19.000 0.107 0.000 0.826 161 A HN 0.423 nan 8.150 nan 0.000 0.444 162 G N -2.065 106.839 108.800 0.174 0.000 3.702 162 G HA2 0.383 4.310 3.960 -0.056 0.000 0.288 162 G HA3 0.383 4.310 3.960 -0.056 0.000 0.288 162 G C -0.150 174.872 174.900 0.204 0.000 1.193 162 G CA -0.486 44.707 45.100 0.155 0.000 0.952 162 G HN 0.255 nan 8.290 nan 0.000 0.544 163 F N 2.180 122.194 119.950 0.106 0.000 2.519 163 F HA 0.288 4.781 4.527 -0.056 0.000 0.375 163 F C 0.605 176.466 175.800 0.102 0.000 1.084 163 F CA 0.026 58.095 58.000 0.116 0.000 1.147 163 F CB 0.574 39.632 39.000 0.096 0.000 1.088 163 F HN -0.148 nan 8.300 nan 0.000 0.555 164 K N 8.051 128.425 120.400 -0.044 0.000 2.389 164 K HA 0.309 4.595 4.320 -0.056 0.000 0.261 164 K C -2.486 174.077 176.600 -0.062 0.000 1.014 164 K CA -1.789 54.517 56.287 0.030 0.000 0.920 164 K CB 1.307 33.816 32.500 0.015 0.000 1.149 164 K HN 0.332 nan 8.250 nan 0.000 0.444 165 P HA -0.025 nan 4.420 nan 0.000 0.264 165 P C -0.132 177.215 177.300 0.080 0.000 1.193 165 P CA 0.203 63.391 63.100 0.147 0.000 0.763 165 P CB 0.650 32.498 31.700 0.246 0.000 0.810 166 D N 1.201 121.654 120.400 0.089 0.000 2.392 166 D HA 0.177 4.784 4.640 -0.056 0.000 0.206 166 D C -0.204 176.234 176.300 0.230 0.000 1.046 166 D CA 0.718 54.797 54.000 0.132 0.000 0.865 166 D CB 0.251 41.135 40.800 0.140 0.000 0.969 166 D HN 0.259 nan 8.370 nan 0.000 0.509 167 F N 0.036 119.981 119.950 -0.009 0.000 2.641 167 F HA 0.413 4.907 4.527 -0.055 0.000 0.308 167 F C -1.527 174.186 175.800 -0.144 0.000 1.105 167 F CA -0.871 57.100 58.000 -0.048 0.000 0.964 167 F CB 1.705 40.687 39.000 -0.031 0.000 1.294 167 F HN -0.390 nan 8.300 nan 0.000 0.442 168 I N 4.902 125.290 120.570 -0.304 0.000 2.498 168 I HA 0.533 4.670 4.170 -0.056 0.000 0.290 168 I C -1.195 174.751 176.117 -0.284 0.000 1.032 168 I CA -1.113 59.989 61.300 -0.331 0.000 1.073 168 I CB 2.068 39.781 38.000 -0.478 0.000 1.251 168 I HN 0.358 nan 8.210 nan 0.000 0.426 169 V N 7.010 126.731 119.914 -0.322 0.000 2.376 169 V HA 0.576 4.663 4.120 -0.056 0.000 0.287 169 V C -0.558 175.423 176.094 -0.188 0.000 1.015 169 V CA -0.361 61.805 62.300 -0.223 0.000 0.834 169 V CB 1.361 33.051 31.823 -0.221 0.000 1.001 169 V HN 0.701 nan 8.190 nan 0.000 0.428 170 M N 6.317 125.818 119.600 -0.165 0.000 2.113 170 M HA 0.455 4.902 4.480 -0.056 0.000 0.352 170 M C -0.159 176.047 176.300 -0.156 0.000 1.170 170 M CA -0.146 55.064 55.300 -0.150 0.000 1.053 170 M CB 1.184 33.690 32.600 -0.157 0.000 1.601 170 M HN 0.676 nan 8.290 nan 0.000 0.459 171 N N 2.516 121.123 118.700 -0.154 0.000 2.527 171 N HA 0.286 4.993 4.740 -0.056 0.000 0.236 171 N C -0.267 175.086 175.510 -0.262 0.000 0.999 171 N CA 0.006 52.926 53.050 -0.217 0.000 0.935 171 N CB 1.278 39.637 38.487 -0.214 0.000 1.132 171 N HN 0.921 nan 8.380 nan 0.000 0.511 172 G N 2.011 110.638 108.800 -0.287 0.000 4.294 172 G HA2 0.323 4.250 3.960 -0.056 0.000 0.301 172 G HA3 0.323 4.250 3.960 -0.056 0.000 0.301 172 G C 1.109 175.798 174.900 -0.353 0.000 1.321 172 G CA -0.068 44.870 45.100 -0.270 0.000 1.190 172 G HN 0.618 nan 8.290 nan 0.000 0.600 173 A N 0.774 123.313 122.820 -0.469 0.000 2.084 173 A HA -0.064 4.223 4.320 -0.056 0.000 0.221 173 A C 2.188 179.506 177.584 -0.444 0.000 1.161 173 A CA 1.420 53.124 52.037 -0.555 0.000 0.653 173 A CB -0.095 18.379 19.000 -0.876 0.000 0.802 173 A HN 0.440 nan 8.150 nan 0.000 0.457 174 K N -0.842 119.321 120.400 -0.396 0.000 2.305 174 K HA 0.016 4.303 4.320 -0.056 0.000 0.199 174 K C 0.916 177.505 176.600 -0.017 0.000 1.047 174 K CA 0.616 56.819 56.287 -0.139 0.000 0.976 174 K CB -0.296 32.116 32.500 -0.147 0.000 0.765 174 K HN 0.764 nan 8.250 nan 0.000 0.474 175 C N 0.740 120.006 119.300 -0.058 0.000 2.382 175 C HA 0.630 5.056 4.460 -0.056 0.000 0.363 175 C C 0.544 175.579 174.990 0.076 0.000 1.213 175 C CA -0.809 58.221 59.018 0.019 0.000 2.363 175 C CB 0.935 28.683 27.740 0.014 0.000 2.397 175 C HN 0.316 nan 8.230 nan 0.000 0.573 176 T N 0.281 114.921 114.554 0.144 0.000 2.888 176 T HA 0.484 4.801 4.350 -0.056 0.000 0.288 176 T C -0.856 173.992 174.700 0.247 0.000 1.063 176 T CA -0.482 61.748 62.100 0.216 0.000 1.010 176 T CB 1.329 70.307 68.868 0.183 0.000 1.214 176 T HN 0.862 nan 8.240 nan 0.000 0.533 177 N N 1.990 120.856 118.700 0.275 0.000 2.501 177 N HA 0.372 5.079 4.740 -0.056 0.000 0.245 177 N C -1.709 174.002 175.510 0.335 0.000 0.974 177 N CA -2.634 50.538 53.050 0.202 0.000 0.941 177 N CB 1.471 40.003 38.487 0.075 0.000 1.122 177 N HN 0.315 nan 8.380 nan 0.000 0.507 178 P HA -0.053 nan 4.420 nan 0.000 0.225 178 P C 0.191 177.562 177.300 0.119 0.000 1.156 178 P CA 0.907 64.134 63.100 0.211 0.000 0.787 178 P CB 0.583 32.361 31.700 0.130 0.000 0.802 179 Q N -0.532 119.345 119.800 0.129 0.000 2.247 179 Q HA 0.018 4.325 4.340 -0.056 0.000 0.205 179 Q C 1.789 177.798 176.000 0.015 0.000 0.896 179 Q CA 0.000 55.788 55.803 -0.026 0.000 0.950 179 Q CB -0.708 27.912 28.738 -0.197 0.000 1.054 179 Q HN 0.602 nan 8.270 nan 0.000 0.482 180 W N 1.087 122.383 121.300 -0.008 0.000 2.335 180 W HA -0.165 4.462 4.660 -0.055 0.000 0.311 180 W C 0.862 177.369 176.519 -0.020 0.000 1.213 180 W CA 0.660 57.994 57.345 -0.018 0.000 1.274 180 W CB -0.618 28.855 29.460 0.021 0.000 1.148 180 W HN 0.050 nan 8.180 nan 0.000 0.498 181 K N 0.759 120.764 120.400 -0.658 0.000 2.032 181 K HA -0.232 4.054 4.320 -0.056 0.000 0.209 181 K C 1.966 178.421 176.600 -0.241 0.000 1.048 181 K CA 2.298 58.212 56.287 -0.622 0.000 0.927 181 K CB -0.362 31.634 32.500 -0.841 0.000 0.712 181 K HN 0.005 nan 8.250 nan 0.000 0.441 182 E N 0.966 121.039 120.200 -0.212 0.000 2.208 182 E HA -0.127 4.190 4.350 -0.056 0.000 0.193 182 E C 1.450 177.998 176.600 -0.086 0.000 0.988 182 E CA 1.091 57.409 56.400 -0.137 0.000 0.828 182 E CB 0.227 29.840 29.700 -0.145 0.000 0.763 182 E HN 0.266 nan 8.360 nan 0.000 0.478 183 Q N -1.302 118.463 119.800 -0.058 0.000 2.403 183 Q HA 0.174 4.481 4.340 -0.056 0.000 0.203 183 Q C 0.665 176.665 176.000 0.001 0.000 0.932 183 Q CA 0.399 56.181 55.803 -0.034 0.000 0.945 183 Q CB 0.798 29.515 28.738 -0.034 0.000 1.045 183 Q HN 0.317 nan 8.270 nan 0.000 0.511 184 G N 1.361 110.187 108.800 0.043 0.000 2.225 184 G HA2 -0.259 3.668 3.960 -0.056 0.000 0.264 184 G HA3 -0.259 3.668 3.960 -0.056 0.000 0.264 184 G C -0.109 174.880 174.900 0.148 0.000 1.060 184 G CA 0.036 45.190 45.100 0.090 0.000 0.833 184 G HN 0.206 nan 8.290 nan 0.000 0.498 185 L N -1.444 119.908 121.223 0.215 0.000 2.416 185 L HA 0.474 4.781 4.340 -0.056 0.000 0.263 185 L C 1.675 178.751 176.870 0.343 0.000 1.065 185 L CA -0.520 54.428 54.840 0.180 0.000 0.798 185 L CB 0.697 42.745 42.059 -0.019 0.000 1.267 185 L HN 0.129 nan 8.230 nan 0.000 0.467 186 N N -0.923 117.932 118.700 0.258 0.000 2.250 186 N HA -0.091 4.616 4.740 -0.056 0.000 0.181 186 N C 0.146 175.415 175.510 -0.401 0.000 1.017 186 N CA 0.968 54.071 53.050 0.088 0.000 0.866 186 N CB 0.434 39.002 38.487 0.136 0.000 0.985 186 N HN 0.726 nan 8.380 nan 0.000 0.429 187 S N -1.898 113.396 115.700 -0.677 0.000 2.724 187 S HA 0.113 4.549 4.470 -0.056 0.000 0.278 187 S C 0.133 174.008 174.600 -1.208 0.000 1.190 187 S CA -0.492 56.804 58.200 -1.505 0.000 0.860 187 S CB 0.306 63.108 63.200 -0.663 0.000 1.206 187 S HN 0.286 nan 8.310 nan 0.000 0.507 188 E N 0.450 120.085 120.200 -0.942 0.000 2.427 188 E HA 0.048 4.364 4.350 -0.056 0.000 0.196 188 E C 0.030 176.686 176.600 0.094 0.000 1.028 188 E CA 0.301 56.588 56.400 -0.189 0.000 0.864 188 E CB -0.637 29.120 29.700 0.095 0.000 0.813 188 E HN 0.551 nan 8.360 nan 0.000 0.514 189 N N 0.877 119.584 118.700 0.012 0.000 2.493 189 N HA 0.453 5.160 4.740 -0.056 0.000 0.275 189 N C -0.876 174.744 175.510 0.185 0.000 1.186 189 N CA -0.576 52.487 53.050 0.022 0.000 0.978 189 N CB 0.626 39.047 38.487 -0.110 0.000 1.184 189 N HN 0.173 nan 8.380 nan 0.000 0.487 190 F N -2.977 116.920 119.950 -0.088 0.000 2.672 190 F HA 0.574 5.068 4.527 -0.056 0.000 0.311 190 F C -1.777 174.007 175.800 -0.027 0.000 1.113 190 F CA -1.192 56.804 58.000 -0.006 0.000 0.996 190 F CB 0.915 39.897 39.000 -0.030 0.000 1.286 190 F HN 0.100 nan 8.300 nan 0.000 0.441 191 V N 2.572 122.592 119.914 0.177 0.000 2.443 191 V HA 0.788 4.875 4.120 -0.056 0.000 0.272 191 V C -0.141 176.049 176.094 0.161 0.000 1.002 191 V CA -0.348 61.972 62.300 0.033 0.000 0.840 191 V CB 0.673 32.547 31.823 0.085 0.000 1.042 191 V HN 1.200 nan 8.190 nan 0.000 0.446 192 A N 4.114 127.005 122.820 0.118 0.000 2.311 192 A HA 1.015 5.301 4.320 -0.056 0.000 0.334 192 A C -1.155 176.444 177.584 0.025 0.000 1.139 192 A CA -0.445 51.770 52.037 0.297 0.000 0.830 192 A CB 1.240 20.535 19.000 0.492 0.000 1.234 192 A HN 0.571 nan 8.150 nan 0.000 0.483 193 F N 0.848 120.981 119.950 0.304 0.000 2.569 193 F HA 0.442 4.936 4.527 -0.055 0.000 0.312 193 F C 0.122 175.782 175.800 -0.235 0.000 1.109 193 F CA -0.691 57.393 58.000 0.140 0.000 0.919 193 F CB 2.267 41.353 39.000 0.144 0.000 1.211 193 F HN 0.540 nan 8.300 nan 0.000 0.446 194 N N 3.678 122.159 118.700 -0.364 0.000 2.531 194 N HA 0.235 4.942 4.740 -0.056 0.000 0.268 194 N C 0.050 175.366 175.510 -0.323 0.000 1.023 194 N CA -0.248 52.372 53.050 -0.717 0.000 0.896 194 N CB 1.336 38.759 38.487 -1.773 0.000 1.233 194 N HN 0.581 nan 8.380 nan 0.000 0.512 195 L N 2.081 123.209 121.223 -0.159 0.000 2.291 195 L HA -0.009 4.297 4.340 -0.056 0.000 0.214 195 L C 1.728 178.578 176.870 -0.033 0.000 1.120 195 L CA 1.112 55.947 54.840 -0.008 0.000 0.799 195 L CB -0.947 41.099 42.059 -0.021 0.000 0.925 195 L HN 0.485 nan 8.230 nan 0.000 0.446 196 T N -0.703 113.778 114.554 -0.121 0.000 2.851 196 T HA -0.093 4.224 4.350 -0.056 0.000 0.262 196 T C 1.555 176.196 174.700 -0.098 0.000 1.043 196 T CA 0.937 62.988 62.100 -0.083 0.000 1.140 196 T CB 0.082 68.890 68.868 -0.099 0.000 0.872 196 T HN 0.365 nan 8.240 nan 0.000 0.446 197 E N 0.427 120.515 120.200 -0.186 0.000 2.474 197 E HA 0.123 4.440 4.350 -0.056 0.000 0.195 197 E C -0.247 176.221 176.600 -0.220 0.000 1.039 197 E CA -0.264 56.052 56.400 -0.140 0.000 0.881 197 E CB 0.341 30.002 29.700 -0.066 0.000 0.970 197 E HN 0.065 nan 8.360 nan 0.000 0.486 198 R N 0.382 120.693 120.500 -0.315 0.000 3.146 198 R HA -0.172 4.135 4.340 -0.056 0.000 0.250 198 R C -0.503 175.036 176.300 -1.268 0.000 0.912 198 R CA 0.811 56.504 56.100 -0.680 0.000 0.633 198 R CB -2.167 27.955 30.300 -0.297 0.000 1.180 198 R HN 0.336 nan 8.270 nan 0.000 0.464 199 M N -0.124 118.847 119.600 -1.049 0.000 2.520 199 M HA 0.287 4.733 4.480 -0.056 0.000 0.280 199 M C -1.329 174.932 176.300 -0.067 0.000 1.232 199 M CA -0.567 54.396 55.300 -0.563 0.000 0.892 199 M CB 2.643 35.227 32.600 -0.027 0.000 1.728 199 M HN 0.265 nan 8.290 nan 0.000 0.475 200 Q N 3.614 123.443 119.800 0.049 0.000 2.356 200 Q HA 0.705 5.012 4.340 -0.056 0.000 0.270 200 Q C -2.251 173.714 176.000 -0.058 0.000 1.058 200 Q CA -0.685 55.115 55.803 -0.004 0.000 0.802 200 Q CB 2.138 30.866 28.738 -0.016 0.000 1.303 200 Q HN 0.803 nan 8.270 nan 0.000 0.444 201 L N 4.515 125.688 121.223 -0.084 0.000 2.362 201 L HA 0.651 4.958 4.340 -0.056 0.000 0.271 201 L C -0.678 176.082 176.870 -0.184 0.000 1.002 201 L CA -0.805 53.970 54.840 -0.108 0.000 0.818 201 L CB 2.015 44.018 42.059 -0.092 0.000 1.298 201 L HN 0.600 nan 8.230 nan 0.000 0.420 202 I N 1.262 121.639 120.570 -0.322 0.000 2.582 202 I HA 0.743 4.879 4.170 -0.056 0.000 0.292 202 I C -0.091 175.501 176.117 -0.875 0.000 1.066 202 I CA -0.520 60.454 61.300 -0.544 0.000 1.053 202 I CB 2.333 40.120 38.000 -0.357 0.000 1.241 202 I HN 0.663 nan 8.210 nan 0.000 0.421 203 G N 2.008 109.980 108.800 -1.381 0.000 2.731 203 G HA2 0.531 4.457 3.960 -0.056 0.000 0.298 203 G HA3 0.531 4.457 3.960 -0.056 0.000 0.298 203 G C 0.257 174.743 174.900 -0.689 0.000 1.424 203 G CA 0.067 44.444 45.100 -1.205 0.000 1.029 203 G HN 1.021 nan 8.290 nan 0.000 0.518 204 G N 0.340 108.958 108.800 -0.303 0.000 2.498 204 G HA2 -0.164 3.763 3.960 -0.056 0.000 0.229 204 G HA3 -0.164 3.763 3.960 -0.056 0.000 0.229 204 G C 0.882 175.775 174.900 -0.012 0.000 1.156 204 G CA 1.277 46.332 45.100 -0.075 0.000 0.680 204 G HN 1.858 nan 8.290 nan 0.000 0.512 205 T N -0.721 113.639 114.554 -0.324 0.000 2.795 205 T HA 0.515 4.831 4.350 -0.056 0.000 0.282 205 T C 0.859 175.590 174.700 0.051 0.000 0.980 205 T CA 0.292 62.218 62.100 -0.291 0.000 1.012 205 T CB 0.758 69.088 68.868 -0.898 0.000 0.936 205 T HN 0.320 nan 8.240 nan 0.000 0.457 206 W N 2.746 124.061 121.300 0.025 0.000 2.812 206 W HA 0.267 4.894 4.660 -0.056 0.000 0.263 206 W C 0.413 177.014 176.519 0.137 0.000 1.284 206 W CA -0.738 56.635 57.345 0.046 0.000 1.430 206 W CB -0.728 28.838 29.460 0.177 0.000 1.088 206 W HN 0.729 nan 8.180 nan 0.000 0.623 207 Y N 2.176 122.644 120.300 0.279 0.000 2.863 207 Y HA 0.013 4.530 4.550 -0.056 0.000 0.359 207 Y C 1.682 177.554 175.900 -0.047 0.000 1.312 207 Y CA 0.655 58.853 58.100 0.164 0.000 1.650 207 Y CB 0.440 38.987 38.460 0.145 0.000 1.201 207 Y HN 0.054 nan 8.280 nan 0.000 0.531 208 G N 4.065 112.499 108.800 -0.609 0.000 2.448 208 G HA2 -0.243 3.684 3.960 -0.056 0.000 0.219 208 G HA3 -0.243 3.684 3.960 -0.056 0.000 0.219 208 G C 1.682 175.837 174.900 -1.243 0.000 1.127 208 G CA 0.546 44.893 45.100 -1.255 0.000 0.766 208 G HN 0.946 nan 8.290 nan 0.000 0.552 209 G N 0.558 108.602 108.800 -1.260 0.000 2.516 209 G HA2 -0.138 3.789 3.960 -0.056 0.000 0.221 209 G HA3 -0.138 3.789 3.960 -0.056 0.000 0.221 209 G C 1.566 176.491 174.900 0.042 0.000 1.107 209 G CA 0.907 45.747 45.100 -0.434 0.000 0.747 209 G HN 0.423 nan 8.290 nan 0.000 0.567 210 E N 0.105 120.334 120.200 0.048 0.000 2.152 210 E HA -0.022 4.295 4.350 -0.056 0.000 0.192 210 E C 2.577 179.307 176.600 0.217 0.000 0.983 210 E CA 0.639 57.149 56.400 0.184 0.000 0.818 210 E CB -0.229 29.536 29.700 0.107 0.000 0.758 210 E HN 0.531 nan 8.360 nan 0.000 0.467 211 M N 0.497 120.196 119.600 0.165 0.000 2.156 211 M HA -0.079 4.368 4.480 -0.056 0.000 0.264 211 M C 2.421 179.051 176.300 0.550 0.000 1.067 211 M CA 1.112 56.616 55.300 0.340 0.000 1.131 211 M CB -0.215 32.601 32.600 0.361 0.000 1.368 211 M HN -0.079 nan 8.290 nan 0.000 0.416 212 K N 0.951 121.654 120.400 0.505 0.000 1.978 212 K HA -0.178 4.109 4.320 -0.056 0.000 0.214 212 K C 1.840 178.606 176.600 0.276 0.000 1.049 212 K CA 1.412 57.928 56.287 0.381 0.000 0.939 212 K CB 0.043 32.657 32.500 0.191 0.000 0.721 212 K HN 0.019 nan 8.250 nan 0.000 0.441 213 K N 0.042 120.570 120.400 0.213 0.000 2.442 213 K HA -0.036 4.251 4.320 -0.056 0.000 0.198 213 K C 1.956 178.763 176.600 0.345 0.000 1.042 213 K CA 1.000 57.393 56.287 0.178 0.000 0.958 213 K CB -0.194 32.366 32.500 0.100 0.000 0.766 213 K HN 0.469 nan 8.250 nan 0.000 0.474 214 G N 0.697 109.754 108.800 0.429 0.000 2.394 214 G HA2 -0.174 3.752 3.960 -0.056 0.000 0.215 214 G HA3 -0.174 3.752 3.960 -0.056 0.000 0.215 214 G C 1.440 176.593 174.900 0.422 0.000 1.165 214 G CA 0.180 45.625 45.100 0.575 0.000 0.784 214 G HN 0.111 nan 8.290 nan 0.000 0.535 215 M N -0.102 119.732 119.600 0.389 0.000 2.349 215 M HA 0.229 4.676 4.480 -0.056 0.000 0.266 215 M C 2.140 178.562 176.300 0.203 0.000 1.076 215 M CA 0.021 55.460 55.300 0.231 0.000 1.126 215 M CB -1.114 31.733 32.600 0.413 0.000 1.392 215 M HN 0.242 nan 8.290 nan 0.000 0.440 216 F N 1.713 121.717 119.950 0.090 0.000 2.095 216 F HA -0.167 4.326 4.527 -0.056 0.000 0.298 216 F C 2.311 178.152 175.800 0.068 0.000 1.104 216 F CA 1.445 59.478 58.000 0.056 0.000 1.232 216 F CB -0.713 38.271 39.000 -0.026 0.000 0.987 216 F HN 0.117 nan 8.300 nan 0.000 0.475 217 S N 0.282 115.981 115.700 -0.001 0.000 2.400 217 S HA -0.198 4.239 4.470 -0.056 0.000 0.232 217 S C 2.024 176.563 174.600 -0.102 0.000 1.025 217 S CA 1.457 59.584 58.200 -0.123 0.000 0.993 217 S CB -0.274 62.836 63.200 -0.150 0.000 0.808 217 S HN 0.319 nan 8.310 nan 0.000 0.478 218 M N 0.427 119.970 119.600 -0.096 0.000 2.236 218 M HA 0.158 4.605 4.480 -0.056 0.000 0.266 218 M C 1.868 178.156 176.300 -0.020 0.000 1.070 218 M CA 1.065 56.307 55.300 -0.097 0.000 1.137 218 M CB -1.011 31.378 32.600 -0.352 0.000 1.378 218 M HN 0.300 nan 8.290 nan 0.000 0.426 219 M N 0.141 119.705 119.600 -0.060 0.000 2.200 219 M HA -0.096 4.351 4.480 -0.056 0.000 0.265 219 M C 1.477 177.807 176.300 0.049 0.000 1.066 219 M CA 1.136 56.384 55.300 -0.087 0.000 1.127 219 M CB -1.531 30.840 32.600 -0.382 0.000 1.379 219 M HN 0.231 nan 8.290 nan 0.000 0.420 220 N N -0.341 118.376 118.700 0.029 0.000 2.453 220 N HA -0.156 4.550 4.740 -0.056 0.000 0.183 220 N C 1.497 177.101 175.510 0.156 0.000 1.041 220 N CA 0.893 54.012 53.050 0.115 0.000 0.900 220 N CB -0.247 38.172 38.487 -0.112 0.000 0.961 220 N HN 0.450 nan 8.380 nan 0.000 0.443 221 Y N 0.603 120.862 120.300 -0.068 0.000 2.301 221 Y HA 0.183 4.700 4.550 -0.056 0.000 0.295 221 Y C 1.997 177.848 175.900 -0.082 0.000 1.126 221 Y CA 0.755 58.766 58.100 -0.148 0.000 1.154 221 Y CB -0.243 38.103 38.460 -0.190 0.000 1.075 221 Y HN -0.124 nan 8.280 nan 0.000 0.534 222 L N -0.754 120.465 121.223 -0.007 0.000 2.072 222 L HA -0.172 4.135 4.340 -0.056 0.000 0.205 222 L C 2.183 179.022 176.870 -0.052 0.000 1.079 222 L CA 0.650 55.459 54.840 -0.052 0.000 0.752 222 L CB -0.663 41.441 42.059 0.075 0.000 0.906 222 L HN 0.244 nan 8.230 nan 0.000 0.436 223 L N 0.100 121.340 121.223 0.028 0.000 1.976 223 L HA -0.116 4.190 4.340 -0.056 0.000 0.209 223 L C -0.222 176.667 176.870 0.032 0.000 1.071 223 L CA 2.270 57.168 54.840 0.097 0.000 0.746 223 L CB -1.900 40.305 42.059 0.243 0.000 0.890 223 L HN 0.081 nan 8.230 nan 0.000 0.432 224 P HA -0.152 nan 4.420 nan 0.000 0.219 224 P C 1.951 179.156 177.300 -0.159 0.000 1.146 224 P CA 1.172 64.194 63.100 -0.129 0.000 0.808 224 P CB 0.003 31.503 31.700 -0.335 0.000 0.779 225 L N -1.084 120.020 121.223 -0.198 0.000 2.362 225 L HA -0.096 4.210 4.340 -0.056 0.000 0.219 225 L C 1.649 178.459 176.870 -0.100 0.000 1.134 225 L CA 1.318 56.044 54.840 -0.190 0.000 0.807 225 L CB -0.503 41.389 42.059 -0.279 0.000 0.927 225 L HN 0.012 nan 8.230 nan 0.000 0.447 226 K N -0.422 119.945 120.400 -0.054 0.000 2.399 226 K HA 0.232 4.519 4.320 -0.056 0.000 0.204 226 K C 1.032 177.639 176.600 0.012 0.000 1.023 226 K CA 0.504 56.785 56.287 -0.009 0.000 1.127 226 K CB 0.935 33.449 32.500 0.023 0.000 0.856 226 K HN 0.260 nan 8.250 nan 0.000 0.514 227 G N 1.869 110.665 108.800 -0.006 0.000 2.157 227 G HA2 -0.250 3.676 3.960 -0.056 0.000 0.248 227 G HA3 -0.250 3.676 3.960 -0.056 0.000 0.248 227 G C 0.080 175.010 174.900 0.050 0.000 0.979 227 G CA -0.175 44.928 45.100 0.005 0.000 0.650 227 G HN 0.251 nan 8.290 nan 0.000 0.529 228 I N 1.407 122.038 120.570 0.101 0.000 2.359 228 I HA 0.594 4.730 4.170 -0.056 0.000 0.294 228 I C 0.924 177.165 176.117 0.206 0.000 0.987 228 I CA -0.606 60.815 61.300 0.203 0.000 1.225 228 I CB 1.748 39.939 38.000 0.319 0.000 1.366 228 I HN 0.249 nan 8.210 nan 0.000 0.466 229 A N 4.667 127.629 122.820 0.236 0.000 2.440 229 A HA 0.384 4.671 4.320 -0.056 0.000 0.251 229 A C 0.090 177.888 177.584 0.357 0.000 1.089 229 A CA -0.033 52.175 52.037 0.285 0.000 0.779 229 A CB 0.533 19.718 19.000 0.309 0.000 1.022 229 A HN 0.636 nan 8.150 nan 0.000 0.492 230 S N 2.356 118.320 115.700 0.439 0.000 2.530 230 S HA 0.691 5.127 4.470 -0.056 0.000 0.322 230 S C -0.512 174.409 174.600 0.535 0.000 1.085 230 S CA -0.583 57.928 58.200 0.519 0.000 1.096 230 S CB -0.086 63.438 63.200 0.539 0.000 0.988 230 S HN 0.590 nan 8.310 nan 0.000 0.466 231 M N 4.253 124.115 119.600 0.437 0.000 2.464 231 M HA 0.341 4.787 4.480 -0.056 0.000 0.308 231 M C -0.365 176.229 176.300 0.490 0.000 1.127 231 M CA -0.647 54.948 55.300 0.491 0.000 0.913 231 M CB 2.095 34.878 32.600 0.305 0.000 1.689 231 M HN 0.697 nan 8.290 nan 0.000 0.445 232 H N 3.192 122.563 119.070 0.501 0.000 2.882 232 H HA 0.458 4.981 4.556 -0.056 0.000 0.258 232 H C -1.371 173.968 175.328 0.017 0.000 1.579 232 H CA -0.600 55.702 56.048 0.424 0.000 1.340 232 H CB 0.228 30.367 29.762 0.630 0.000 1.645 232 H HN 0.883 nan 8.280 nan 0.000 0.541 233 C N 1.605 120.785 119.300 -0.200 0.000 3.239 233 C HA 0.565 4.991 4.460 -0.056 0.000 0.317 233 C C -0.011 174.886 174.990 -0.156 0.000 1.310 233 C CA -0.990 57.788 59.018 -0.400 0.000 1.371 233 C CB 1.381 28.566 27.740 -0.924 0.000 1.714 233 C HN 0.607 nan 8.230 nan 0.000 0.473 234 S N 0.301 115.912 115.700 -0.148 0.000 2.669 234 S HA 0.886 5.323 4.470 -0.056 0.000 0.270 234 S C -0.113 174.376 174.600 -0.184 0.000 1.225 234 S CA 0.379 58.521 58.200 -0.098 0.000 0.991 234 S CB 1.083 64.176 63.200 -0.179 0.000 0.987 234 S HN 2.322 nan 8.310 nan 0.000 0.552 235 A N 2.197 124.889 122.820 -0.214 0.000 2.565 235 A HA 0.589 4.875 4.320 -0.056 0.000 0.298 235 A C -1.051 176.459 177.584 -0.123 0.000 1.062 235 A CA -0.952 50.931 52.037 -0.256 0.000 0.723 235 A CB 0.644 19.152 19.000 -0.820 0.000 1.282 235 A HN 0.971 nan 8.150 nan 0.000 0.400 236 N N -0.061 118.630 118.700 -0.015 0.000 2.732 236 N HA 0.753 5.459 4.740 -0.056 0.000 0.259 236 N C -1.837 173.657 175.510 -0.027 0.000 1.402 236 N CA -0.873 52.165 53.050 -0.019 0.000 0.829 236 N CB 2.348 40.828 38.487 -0.011 0.000 1.495 236 N HN 0.734 nan 8.380 nan 0.000 0.511 237 V N -0.137 119.759 119.914 -0.031 0.000 2.823 237 V HA 0.752 4.839 4.120 -0.056 0.000 0.312 237 V C 0.216 176.296 176.094 -0.023 0.000 1.072 237 V CA -0.246 62.032 62.300 -0.037 0.000 0.937 237 V CB 1.550 33.346 31.823 -0.045 0.000 1.013 237 V HN 0.925 nan 8.190 nan 0.000 0.430 238 G N 2.602 111.387 108.800 -0.025 0.000 2.528 238 G HA2 0.374 4.301 3.960 -0.056 0.000 0.289 238 G HA3 0.374 4.301 3.960 -0.056 0.000 0.289 238 G C 0.317 175.207 174.900 -0.017 0.000 1.192 238 G CA -0.241 44.847 45.100 -0.020 0.000 0.921 238 G HN 0.722 nan 8.290 nan 0.000 0.512 239 E N -0.089 120.102 120.200 -0.015 0.000 2.463 239 E HA -0.077 4.240 4.350 -0.056 0.000 0.201 239 E C 1.867 178.461 176.600 -0.009 0.000 1.045 239 E CA 0.715 57.108 56.400 -0.011 0.000 0.872 239 E CB 0.205 29.899 29.700 -0.011 0.000 0.797 239 E HN 0.430 nan 8.360 nan 0.000 0.538 240 K N -1.205 119.189 120.400 -0.010 0.000 2.323 240 K HA 0.177 4.463 4.320 -0.056 0.000 0.197 240 K C 1.305 177.902 176.600 -0.005 0.000 1.043 240 K CA 0.736 57.019 56.287 -0.007 0.000 0.997 240 K CB 0.465 32.961 32.500 -0.008 0.000 0.807 240 K HN 0.129 nan 8.250 nan 0.000 0.497 241 G N 1.703 110.497 108.800 -0.010 0.000 2.168 241 G HA2 -0.195 3.732 3.960 -0.056 0.000 0.197 241 G HA3 -0.195 3.732 3.960 -0.056 0.000 0.197 241 G C -0.982 173.908 174.900 -0.016 0.000 0.997 241 G CA -0.086 45.008 45.100 -0.010 0.000 0.658 241 G HN 0.374 nan 8.290 nan 0.000 0.513 242 D N 1.116 121.504 120.400 -0.021 0.000 2.339 242 D HA 0.416 5.023 4.640 -0.056 0.000 0.256 242 D C 0.410 176.677 176.300 -0.055 0.000 1.214 242 D CA -0.328 53.654 54.000 -0.029 0.000 0.877 242 D CB 2.014 42.798 40.800 -0.027 0.000 1.111 242 D HN 0.147 nan 8.370 nan 0.000 0.478 243 V N 1.147 121.013 119.914 -0.081 0.000 2.481 243 V HA 0.654 4.741 4.120 -0.056 0.000 0.286 243 V C 0.499 176.494 176.094 -0.166 0.000 1.042 243 V CA -0.767 61.452 62.300 -0.136 0.000 0.928 243 V CB 1.142 32.841 31.823 -0.207 0.000 0.986 243 V HN 0.884 nan 8.190 nan 0.000 0.462 244 A N 4.049 126.764 122.820 -0.175 0.000 2.401 244 A HA 0.932 5.218 4.320 -0.056 0.000 0.310 244 A C -0.746 176.676 177.584 -0.269 0.000 1.075 244 A CA -0.604 51.278 52.037 -0.259 0.000 0.746 244 A CB 2.051 20.866 19.000 -0.310 0.000 1.277 244 A HN 1.376 nan 8.150 nan 0.000 0.425 245 V N -1.179 118.524 119.914 -0.351 0.000 2.656 245 V HA 0.827 4.914 4.120 -0.056 0.000 0.307 245 V C -1.171 174.771 176.094 -0.253 0.000 1.051 245 V CA -0.792 61.364 62.300 -0.240 0.000 0.893 245 V CB 1.139 32.814 31.823 -0.246 0.000 0.999 245 V HN 0.660 nan 8.190 nan 0.000 0.426 246 F N 3.939 123.786 119.950 -0.172 0.000 2.366 246 F HA 0.654 5.149 4.527 -0.054 0.000 0.366 246 F C -0.014 175.725 175.800 -0.103 0.000 1.096 246 F CA -0.530 57.428 58.000 -0.070 0.000 1.060 246 F CB 0.996 39.934 39.000 -0.104 0.000 1.282 246 F HN 0.415 nan 8.300 nan 0.000 0.450 247 F N 1.328 121.351 119.950 0.122 0.000 2.399 247 F HA 0.728 5.224 4.527 -0.051 0.000 0.313 247 F C 0.915 176.586 175.800 -0.215 0.000 1.202 247 F CA 0.013 58.016 58.000 0.006 0.000 1.192 247 F CB 1.255 40.301 39.000 0.076 0.000 1.256 247 F HN 0.526 nan 8.300 nan 0.000 0.558 248 G N 0.765 109.546 108.800 -0.031 0.000 2.358 248 G HA2 0.308 4.235 3.960 -0.056 0.000 0.303 248 G HA3 0.308 4.235 3.960 -0.056 0.000 0.303 248 G C -1.743 173.234 174.900 0.128 0.000 1.537 248 G CA -1.156 43.922 45.100 -0.037 0.000 0.928 248 G HN 0.597 nan 8.290 nan 0.000 0.656 249 L N 0.378 121.762 121.223 0.269 0.000 2.488 249 L HA 0.630 4.936 4.340 -0.056 0.000 0.249 249 L C 1.566 178.572 176.870 0.226 0.000 1.151 249 L CA -0.653 54.374 54.840 0.312 0.000 0.806 249 L CB 1.175 43.385 42.059 0.252 0.000 1.261 249 L HN 0.634 nan 8.230 nan 0.000 0.484 250 S N -0.135 115.720 115.700 0.258 0.000 2.537 250 S HA 0.270 4.707 4.470 -0.056 0.000 0.286 250 S C 0.918 175.588 174.600 0.116 0.000 1.299 250 S CA 0.400 58.715 58.200 0.192 0.000 1.067 250 S CB 0.021 63.342 63.200 0.202 0.000 0.864 250 S HN 0.936 nan 8.310 nan 0.000 0.494 251 G N 3.206 112.051 108.800 0.075 0.000 2.159 251 G HA2 -0.314 3.613 3.960 -0.056 0.000 0.256 251 G HA3 -0.314 3.613 3.960 -0.056 0.000 0.256 251 G C 0.822 175.743 174.900 0.034 0.000 0.977 251 G CA 1.156 46.285 45.100 0.049 0.000 0.652 251 G HN 1.285 nan 8.290 nan 0.000 0.531 252 T N -2.910 111.667 114.554 0.038 0.000 2.985 252 T HA 0.415 4.732 4.350 -0.056 0.000 0.266 252 T C 2.189 176.881 174.700 -0.014 0.000 1.076 252 T CA 1.897 64.012 62.100 0.025 0.000 1.135 252 T CB 0.303 69.204 68.868 0.054 0.000 0.890 252 T HN 2.104 nan 8.240 nan 0.000 0.480 253 G N 0.796 109.575 108.800 -0.035 0.000 2.321 253 G HA2 -0.132 3.794 3.960 -0.056 0.000 0.174 253 G HA3 -0.132 3.794 3.960 -0.056 0.000 0.174 253 G C 0.745 175.575 174.900 -0.118 0.000 1.008 253 G CA 0.131 45.188 45.100 -0.073 0.000 0.739 253 G HN 0.437 nan 8.290 nan 0.000 0.502 254 K N 0.084 120.420 120.400 -0.106 0.000 2.044 254 K HA -0.093 4.193 4.320 -0.056 0.000 0.210 254 K C 2.434 178.894 176.600 -0.234 0.000 1.049 254 K CA 2.016 58.204 56.287 -0.165 0.000 0.927 254 K CB -0.247 32.171 32.500 -0.136 0.000 0.713 254 K HN 0.312 nan 8.250 nan 0.000 0.443 255 T N 0.346 114.800 114.554 -0.166 0.000 2.896 255 T HA -0.063 4.254 4.350 -0.056 0.000 0.263 255 T C 1.960 176.564 174.700 -0.159 0.000 1.050 255 T CA 1.394 63.402 62.100 -0.153 0.000 1.140 255 T CB -0.191 68.611 68.868 -0.110 0.000 0.877 255 T HN 0.238 nan 8.240 nan 0.000 0.457 256 T N 2.529 116.993 114.554 -0.149 0.000 2.737 256 T HA 0.073 4.390 4.350 -0.056 0.000 0.265 256 T C 1.906 176.497 174.700 -0.182 0.000 1.038 256 T CA 0.941 62.959 62.100 -0.137 0.000 1.144 256 T CB -0.334 68.465 68.868 -0.114 0.000 0.866 256 T HN 0.255 nan 8.240 nan 0.000 0.434 257 L N 1.315 122.386 121.223 -0.253 0.000 2.209 257 L HA 0.035 4.342 4.340 -0.056 0.000 0.207 257 L C 2.792 179.338 176.870 -0.540 0.000 1.094 257 L CA 0.959 55.600 54.840 -0.332 0.000 0.790 257 L CB -0.565 41.325 42.059 -0.282 0.000 0.932 257 L HN 0.326 nan 8.230 nan 0.000 0.447 258 S N -1.888 113.396 115.700 -0.693 0.000 2.453 258 S HA -0.065 4.371 4.470 -0.056 0.000 0.231 258 S C 1.189 175.598 174.600 -0.318 0.000 1.005 258 S CA 0.416 58.198 58.200 -0.696 0.000 0.949 258 S CB -0.631 62.199 63.200 -0.616 0.000 0.774 258 S HN 0.273 nan 8.310 nan 0.000 0.510 259 T N 3.367 117.781 114.554 -0.234 0.000 3.781 259 T HA 0.333 4.650 4.350 -0.056 0.000 0.286 259 T C -0.788 173.840 174.700 -0.120 0.000 1.277 259 T CA -0.219 61.801 62.100 -0.133 0.000 1.136 259 T CB -0.263 68.552 68.868 -0.088 0.000 1.202 259 T HN 0.409 nan 8.240 nan 0.000 0.884 260 D N 2.703 123.037 120.400 -0.111 0.000 2.391 260 D HA 0.321 4.928 4.640 -0.056 0.000 0.245 260 D C -1.345 174.919 176.300 -0.059 0.000 1.069 260 D CA -2.520 51.429 54.000 -0.084 0.000 0.831 260 D CB 2.066 42.818 40.800 -0.080 0.000 1.204 260 D HN 0.018 nan 8.370 nan 0.000 0.503 261 P HA -0.128 nan 4.420 nan 0.000 0.220 261 P C 0.619 177.899 177.300 -0.034 0.000 1.148 261 P CA 0.809 63.885 63.100 -0.041 0.000 0.803 261 P CB 0.437 32.112 31.700 -0.041 0.000 0.782 262 K N -0.798 119.582 120.400 -0.033 0.000 2.486 262 K HA 0.045 4.332 4.320 -0.056 0.000 0.194 262 K C 1.018 177.605 176.600 -0.023 0.000 1.033 262 K CA 0.523 56.794 56.287 -0.027 0.000 1.004 262 K CB 0.092 32.576 32.500 -0.027 0.000 0.798 262 K HN 0.186 nan 8.250 nan 0.000 0.495 263 R N -0.306 120.179 120.500 -0.025 0.000 2.808 263 R HA 0.384 4.691 4.340 -0.056 0.000 0.272 263 R C -0.865 175.421 176.300 -0.022 0.000 0.995 263 R CA -0.992 55.096 56.100 -0.020 0.000 0.917 263 R CB 1.738 32.031 30.300 -0.011 0.000 1.217 263 R HN -0.110 nan 8.270 nan 0.000 0.471 264 R N 1.336 121.826 120.500 -0.017 0.000 2.234 264 R HA 0.243 4.550 4.340 -0.056 0.000 0.324 264 R C -0.185 176.105 176.300 -0.017 0.000 1.054 264 R CA -0.486 55.607 56.100 -0.013 0.000 0.912 264 R CB 0.742 31.038 30.300 -0.007 0.000 1.030 264 R HN 0.336 nan 8.270 nan 0.000 0.455 265 L N 4.975 126.190 121.223 -0.014 0.000 2.410 265 L HA 0.040 4.346 4.340 -0.056 0.000 0.273 265 L C 0.859 177.732 176.870 0.004 0.000 1.144 265 L CA 0.402 55.232 54.840 -0.018 0.000 0.863 265 L CB 0.637 42.688 42.059 -0.012 0.000 1.140 265 L HN 0.792 nan 8.230 nan 0.000 0.463 266 I N 3.402 123.974 120.570 0.004 0.000 2.729 266 I HA 0.198 4.334 4.170 -0.056 0.000 0.256 266 I C 1.008 177.205 176.117 0.134 0.000 1.115 266 I CA 0.485 61.814 61.300 0.047 0.000 1.446 266 I CB 0.278 38.275 38.000 -0.005 0.000 1.176 266 I HN 0.687 nan 8.210 nan 0.000 0.446 267 G N 0.239 109.158 108.800 0.198 0.000 2.523 267 G HA2 0.216 4.142 3.960 -0.056 0.000 0.291 267 G HA3 0.216 4.142 3.960 -0.056 0.000 0.291 267 G C -1.187 173.782 174.900 0.114 0.000 1.450 267 G CA 0.038 45.233 45.100 0.159 0.000 0.790 267 G HN 0.130 nan 8.290 nan 0.000 0.496 268 D N -1.778 118.604 120.400 -0.029 0.000 2.500 268 D HA 0.188 4.794 4.640 -0.056 0.000 0.217 268 D C 0.439 176.680 176.300 -0.097 0.000 1.159 268 D CA 0.443 54.401 54.000 -0.069 0.000 0.828 268 D CB 1.430 42.160 40.800 -0.117 0.000 1.039 268 D HN 0.388 nan 8.370 nan 0.000 0.512 269 D N -0.389 119.922 120.400 -0.148 0.000 1.979 269 D HA 0.059 4.666 4.640 -0.056 0.000 0.399 269 D C -0.724 175.382 176.300 -0.323 0.000 1.016 269 D CA 0.216 54.099 54.000 -0.197 0.000 0.928 269 D CB 0.750 41.426 40.800 -0.206 0.000 1.739 269 D HN 0.069 nan 8.370 nan 0.000 0.537 270 E N -0.239 119.618 120.200 -0.571 0.000 2.260 270 E HA 0.529 4.846 4.350 -0.056 0.000 0.266 270 E C -1.321 174.583 176.600 -1.160 0.000 0.887 270 E CA -0.607 55.344 56.400 -0.748 0.000 0.777 270 E CB 2.018 31.256 29.700 -0.771 0.000 1.205 270 E HN 0.187 nan 8.360 nan 0.000 0.414 271 H N 0.185 118.672 119.070 -0.973 0.000 2.980 271 H HA 0.631 5.153 4.556 -0.055 0.000 0.367 271 H C -0.207 174.365 175.328 -1.260 0.000 1.206 271 H CA -0.831 54.503 56.048 -1.189 0.000 1.126 271 H CB 2.125 31.505 29.762 -0.637 0.000 1.838 271 H HN 0.580 nan 8.280 nan 0.000 0.552 272 G N -0.258 107.749 108.800 -1.322 0.000 2.537 272 G HA2 0.404 4.331 3.960 -0.056 0.000 0.323 272 G HA3 0.404 4.331 3.960 -0.056 0.000 0.323 272 G C -1.676 172.914 174.900 -0.516 0.000 1.207 272 G CA -0.549 44.008 45.100 -0.906 0.000 0.976 272 G HN 0.487 nan 8.290 nan 0.000 0.487 273 W N 2.394 123.622 121.300 -0.120 0.000 2.642 273 W HA 0.348 4.974 4.660 -0.056 0.000 0.304 273 W C -1.051 175.632 176.519 0.273 0.000 1.023 273 W CA -1.613 55.797 57.345 0.107 0.000 1.290 273 W CB 1.012 30.529 29.460 0.094 0.000 1.190 273 W HN 0.773 nan 8.180 nan 0.000 0.374 274 D N 1.345 122.200 120.400 0.758 0.000 2.541 274 D HA 0.211 4.818 4.640 -0.056 0.000 0.276 274 D C 0.657 177.213 176.300 0.427 0.000 1.190 274 D CA -0.146 54.153 54.000 0.497 0.000 1.095 274 D CB 0.436 41.480 40.800 0.406 0.000 1.173 274 D HN 0.054 nan 8.370 nan 0.000 0.604 275 D N -0.925 119.647 120.400 0.286 0.000 2.309 275 D HA -0.068 4.538 4.640 -0.056 0.000 0.212 275 D C 0.747 177.251 176.300 0.341 0.000 0.968 275 D CA 0.924 55.095 54.000 0.285 0.000 0.882 275 D CB 0.027 40.925 40.800 0.163 0.000 0.918 275 D HN 0.345 nan 8.370 nan 0.000 0.503 276 D N -0.901 119.617 120.400 0.195 0.000 2.388 276 D HA 0.244 4.851 4.640 -0.056 0.000 0.208 276 D C 1.350 177.487 176.300 -0.271 0.000 1.035 276 D CA 0.668 54.698 54.000 0.051 0.000 0.875 276 D CB 1.610 42.428 40.800 0.030 0.000 0.984 276 D HN 0.236 nan 8.370 nan 0.000 0.508 277 G N 0.110 108.786 108.800 -0.207 0.000 2.332 277 G HA2 0.036 3.962 3.960 -0.056 0.000 0.265 277 G HA3 0.036 3.962 3.960 -0.056 0.000 0.265 277 G C -1.512 173.320 174.900 -0.112 0.000 1.329 277 G CA -0.669 44.193 45.100 -0.397 0.000 0.949 277 G HN -0.038 nan 8.290 nan 0.000 0.476 278 V N 1.433 121.138 119.914 -0.349 0.000 2.406 278 V HA 0.620 4.707 4.120 -0.056 0.000 0.272 278 V C -0.119 175.984 176.094 0.014 0.000 1.043 278 V CA -0.047 62.068 62.300 -0.308 0.000 0.915 278 V CB -0.095 31.395 31.823 -0.556 0.000 0.988 278 V HN 0.914 nan 8.190 nan 0.000 0.466 279 F N 2.012 121.952 119.950 -0.017 0.000 2.520 279 F HA 0.564 5.058 4.527 -0.055 0.000 0.322 279 F C -0.172 175.652 175.800 0.041 0.000 1.103 279 F CA -1.132 56.896 58.000 0.047 0.000 0.926 279 F CB 1.160 40.211 39.000 0.085 0.000 1.154 279 F HN 0.420 nan 8.300 nan 0.000 0.453 280 N N 2.510 121.307 118.700 0.163 0.000 2.530 280 N HA 0.230 4.936 4.740 -0.056 0.000 0.273 280 N C 0.143 175.687 175.510 0.057 0.000 1.173 280 N CA -0.577 52.353 53.050 -0.200 0.000 0.967 280 N CB 0.734 39.145 38.487 -0.127 0.000 1.109 280 N HN 0.791 nan 8.380 nan 0.000 0.453 281 F N 0.629 120.451 119.950 -0.213 0.000 2.446 281 F HA 0.106 4.600 4.527 -0.055 0.000 0.292 281 F C 0.962 176.706 175.800 -0.093 0.000 1.096 281 F CA -0.094 57.873 58.000 -0.055 0.000 1.438 281 F CB 0.367 39.312 39.000 -0.092 0.000 1.107 281 F HN 0.450 nan 8.300 nan 0.000 0.546 282 E N -0.518 119.647 120.200 -0.058 0.000 2.302 282 E HA 0.328 4.645 4.350 -0.056 0.000 0.255 282 E C 0.507 177.048 176.600 -0.098 0.000 1.099 282 E CA -0.236 56.050 56.400 -0.191 0.000 0.929 282 E CB 0.975 30.451 29.700 -0.373 0.000 1.203 282 E HN 0.097 nan 8.360 nan 0.000 0.459 283 G N -0.520 108.198 108.800 -0.136 0.000 3.441 283 G HA2 0.433 4.359 3.960 -0.056 0.000 0.263 283 G HA3 0.433 4.359 3.960 -0.056 0.000 0.263 283 G C 0.110 174.939 174.900 -0.118 0.000 1.014 283 G CA 0.364 45.438 45.100 -0.043 0.000 0.833 283 G HN 0.535 nan 8.290 nan 0.000 0.514 284 G N -1.343 107.315 108.800 -0.237 0.000 2.663 284 G HA2 0.459 4.386 3.960 -0.056 0.000 0.299 284 G HA3 0.459 4.386 3.960 -0.056 0.000 0.299 284 G C -1.576 173.100 174.900 -0.372 0.000 1.372 284 G CA -0.441 44.476 45.100 -0.306 0.000 0.781 284 G HN 0.251 nan 8.290 nan 0.000 0.491 285 C N -0.956 118.024 119.300 -0.534 0.000 2.561 285 C HA 0.681 5.108 4.460 -0.056 0.000 0.319 285 C C -1.221 173.375 174.990 -0.657 0.000 1.198 285 C CA -0.641 58.047 59.018 -0.550 0.000 1.665 285 C CB 1.267 28.713 27.740 -0.489 0.000 2.258 285 C HN 0.596 nan 8.230 nan 0.000 0.493 286 Y N 2.293 122.277 120.300 -0.527 0.000 2.863 286 Y HA 0.590 5.107 4.550 -0.056 0.000 0.348 286 Y C 0.270 176.026 175.900 -0.240 0.000 1.028 286 Y CA -1.081 56.784 58.100 -0.392 0.000 1.213 286 Y CB 0.123 38.422 38.460 -0.269 0.000 1.120 286 Y HN 0.858 nan 8.280 nan 0.000 0.598 287 A N 4.565 127.253 122.820 -0.220 0.000 2.340 287 A HA 0.479 4.766 4.320 -0.056 0.000 0.268 287 A C -0.104 177.373 177.584 -0.178 0.000 1.100 287 A CA -0.679 51.273 52.037 -0.142 0.000 0.803 287 A CB 0.448 19.464 19.000 0.027 0.000 1.043 287 A HN 0.666 nan 8.150 nan 0.000 0.488 288 K N 0.534 120.847 120.400 -0.145 0.000 2.218 288 K HA 0.340 4.627 4.320 -0.056 0.000 0.276 288 K C 0.740 177.295 176.600 -0.076 0.000 1.022 288 K CA 0.491 56.706 56.287 -0.120 0.000 0.946 288 K CB 0.810 33.256 32.500 -0.089 0.000 1.000 288 K HN 0.811 nan 8.250 nan 0.000 0.468 289 T N -0.882 113.654 114.554 -0.031 0.000 3.040 289 T HA 0.125 4.441 4.350 -0.056 0.000 0.266 289 T C 0.520 175.263 174.700 0.072 0.000 1.005 289 T CA -0.431 61.666 62.100 -0.005 0.000 0.906 289 T CB -0.005 68.962 68.868 0.164 0.000 1.082 289 T HN 0.352 nan 8.240 nan 0.000 0.531 290 I N 3.033 123.635 120.570 0.053 0.000 2.662 290 I HA 0.186 4.322 4.170 -0.056 0.000 0.285 290 I C 0.595 176.745 176.117 0.055 0.000 1.161 290 I CA 0.234 61.577 61.300 0.072 0.000 1.415 290 I CB -0.260 37.765 38.000 0.042 0.000 1.385 290 I HN 0.358 nan 8.210 nan 0.000 0.552 291 K N 3.884 124.342 120.400 0.098 0.000 3.020 291 K HA -0.229 4.058 4.320 -0.056 0.000 0.266 291 K C -0.051 176.560 176.600 0.018 0.000 1.067 291 K CA 0.295 56.626 56.287 0.074 0.000 0.780 291 K CB -1.660 30.867 32.500 0.045 0.000 1.220 291 K HN 0.510 nan 8.250 nan 0.000 0.483 292 L N 1.015 122.207 121.223 -0.051 0.000 2.559 292 L HA 0.022 4.329 4.340 -0.056 0.000 0.282 292 L C 0.224 177.025 176.870 -0.115 0.000 1.232 292 L CA 1.033 55.755 54.840 -0.195 0.000 0.885 292 L CB 1.194 42.914 42.059 -0.566 0.000 1.131 292 L HN 0.154 nan 8.230 nan 0.000 0.498 293 S N 4.154 119.805 115.700 -0.082 0.000 2.498 293 S HA 0.277 4.714 4.470 -0.056 0.000 0.317 293 S C 0.787 175.325 174.600 -0.104 0.000 1.090 293 S CA -0.755 57.405 58.200 -0.067 0.000 1.089 293 S CB 0.968 64.129 63.200 -0.065 0.000 0.997 293 S HN 0.845 nan 8.310 nan 0.000 0.470 294 K N 3.234 123.490 120.400 -0.241 0.000 2.147 294 K HA -0.115 4.172 4.320 -0.056 0.000 0.205 294 K C 0.862 177.289 176.600 -0.288 0.000 1.049 294 K CA 1.773 57.744 56.287 -0.527 0.000 0.936 294 K CB 0.005 31.861 32.500 -1.073 0.000 0.722 294 K HN 0.636 nan 8.250 nan 0.000 0.446 295 E N 0.204 120.282 120.200 -0.204 0.000 2.072 295 E HA -0.063 4.254 4.350 -0.056 0.000 0.190 295 E C 1.765 178.301 176.600 -0.106 0.000 0.982 295 E CA 1.232 57.548 56.400 -0.140 0.000 0.803 295 E CB -0.116 29.517 29.700 -0.111 0.000 0.755 295 E HN 0.391 nan 8.360 nan 0.000 0.453 296 A N 0.561 123.324 122.820 -0.096 0.000 2.021 296 A HA -0.000 4.287 4.320 -0.056 0.000 0.216 296 A C 0.711 178.248 177.584 -0.079 0.000 1.163 296 A CA 0.623 52.612 52.037 -0.080 0.000 0.676 296 A CB 0.177 19.133 19.000 -0.072 0.000 0.818 296 A HN 0.087 nan 8.150 nan 0.000 0.453 297 E N -0.869 119.283 120.200 -0.080 0.000 3.935 297 E HA 0.144 4.460 4.350 -0.056 0.000 0.226 297 E C -2.309 174.262 176.600 -0.047 0.000 1.220 297 E CA -1.562 54.798 56.400 -0.066 0.000 1.226 297 E CB 1.144 30.805 29.700 -0.064 0.000 1.237 297 E HN 0.238 nan 8.360 nan 0.000 0.417 298 P HA -0.188 nan 4.420 nan 0.000 0.215 298 P C 0.927 178.211 177.300 -0.025 0.000 1.157 298 P CA 1.216 64.277 63.100 -0.065 0.000 0.868 298 P CB 0.394 32.044 31.700 -0.084 0.000 0.788 299 E N -0.693 119.479 120.200 -0.047 0.000 2.110 299 E HA -0.124 4.192 4.350 -0.056 0.000 0.193 299 E C 2.031 178.578 176.600 -0.087 0.000 0.988 299 E CA 0.953 57.317 56.400 -0.061 0.000 0.804 299 E CB -0.914 28.750 29.700 -0.061 0.000 0.745 299 E HN 0.266 nan 8.360 nan 0.000 0.458 300 I N -0.486 120.046 120.570 -0.063 0.000 2.406 300 I HA -0.214 3.922 4.170 -0.056 0.000 0.249 300 I C 2.003 178.054 176.117 -0.110 0.000 1.122 300 I CA 0.794 62.044 61.300 -0.083 0.000 1.431 300 I CB -0.104 37.886 38.000 -0.016 0.000 1.087 300 I HN 0.132 nan 8.210 nan 0.000 0.424 301 Y N 1.837 122.031 120.300 -0.176 0.000 2.200 301 Y HA -0.279 4.237 4.550 -0.056 0.000 0.290 301 Y C 2.282 178.097 175.900 -0.142 0.000 1.137 301 Y CA 1.988 59.983 58.100 -0.176 0.000 1.163 301 Y CB -0.371 37.990 38.460 -0.165 0.000 0.988 301 Y HN 0.180 nan 8.280 nan 0.000 0.518 302 N N 0.203 118.968 118.700 0.109 0.000 2.309 302 N HA -0.121 4.586 4.740 -0.056 0.000 0.182 302 N C 1.695 177.128 175.510 -0.129 0.000 1.018 302 N CA 1.094 54.157 53.050 0.023 0.000 0.876 302 N CB -0.350 38.128 38.487 -0.015 0.000 0.972 302 N HN 0.392 nan 8.380 nan 0.000 0.434 303 A N 0.046 122.714 122.820 -0.254 0.000 2.119 303 A HA 0.109 4.396 4.320 -0.056 0.000 0.217 303 A C 0.731 178.168 177.584 -0.246 0.000 1.153 303 A CA 0.259 52.049 52.037 -0.412 0.000 0.692 303 A CB -0.433 17.947 19.000 -1.033 0.000 0.799 303 A HN 0.314 nan 8.150 nan 0.000 0.458 304 I N 1.813 122.256 120.570 -0.211 0.000 2.329 304 I HA 0.268 4.405 4.170 -0.056 0.000 0.295 304 I C 0.610 176.697 176.117 -0.051 0.000 1.109 304 I CA -0.016 61.224 61.300 -0.100 0.000 1.297 304 I CB -0.190 37.715 38.000 -0.158 0.000 1.433 304 I HN 0.500 nan 8.210 nan 0.000 0.509 305 R N 4.239 124.759 120.500 0.034 0.000 2.835 305 R HA 0.403 4.710 4.340 -0.056 0.000 0.271 305 R C -0.691 175.674 176.300 0.108 0.000 1.013 305 R CA -1.206 54.915 56.100 0.035 0.000 0.876 305 R CB 0.705 30.981 30.300 -0.040 0.000 1.348 305 R HN 0.308 nan 8.270 nan 0.000 0.453 306 R N 0.625 121.170 120.500 0.075 0.000 2.500 306 R HA -0.113 4.194 4.340 -0.056 0.000 0.281 306 R C -0.704 175.672 176.300 0.126 0.000 0.953 306 R CA 2.093 58.245 56.100 0.086 0.000 1.108 306 R CB -0.120 30.146 30.300 -0.056 0.000 0.901 306 R HN 0.779 nan 8.270 nan 0.000 0.410 307 D N -0.274 120.221 120.400 0.158 0.000 2.330 307 D HA -0.154 4.452 4.640 -0.056 0.000 0.168 307 D C -0.689 175.682 176.300 0.118 0.000 0.992 307 D CA 1.666 55.709 54.000 0.072 0.000 1.025 307 D CB -1.219 39.383 40.800 -0.330 0.000 1.089 307 D HN 0.690 nan 8.370 nan 0.000 0.487 308 A N 0.158 123.041 122.820 0.105 0.000 2.316 308 A HA 0.622 4.909 4.320 -0.056 0.000 0.284 308 A C -0.244 177.376 177.584 0.060 0.000 1.115 308 A CA -0.259 51.798 52.037 0.033 0.000 0.812 308 A CB 0.780 19.841 19.000 0.103 0.000 1.064 308 A HN 0.205 nan 8.150 nan 0.000 0.489 309 L N 3.280 124.460 121.223 -0.072 0.000 2.324 309 L HA 0.492 4.798 4.340 -0.056 0.000 0.274 309 L C -0.671 176.183 176.870 -0.028 0.000 1.012 309 L CA -0.125 54.658 54.840 -0.095 0.000 0.859 309 L CB 0.512 42.367 42.059 -0.339 0.000 1.224 309 L HN 0.664 nan 8.230 nan 0.000 0.429 310 L N 4.173 125.395 121.223 -0.002 0.000 2.452 310 L HA 0.350 4.657 4.340 -0.056 0.000 0.267 310 L C 0.061 176.892 176.870 -0.065 0.000 1.188 310 L CA 0.109 54.951 54.840 0.003 0.000 0.821 310 L CB 0.592 42.653 42.059 0.003 0.000 1.102 310 L HN 0.586 nan 8.230 nan 0.000 0.470 311 E N 1.562 121.740 120.200 -0.037 0.000 2.263 311 E HA 0.246 4.563 4.350 -0.056 0.000 0.268 311 E C -0.502 176.067 176.600 -0.052 0.000 0.884 311 E CA -0.587 55.761 56.400 -0.086 0.000 0.766 311 E CB 1.464 31.157 29.700 -0.012 0.000 1.196 311 E HN 0.617 nan 8.360 nan 0.000 0.416 312 N N -0.563 118.083 118.700 -0.090 0.000 2.732 312 N HA -0.230 4.477 4.740 -0.056 0.000 0.250 312 N C 0.176 175.654 175.510 -0.052 0.000 1.097 312 N CA 0.901 53.911 53.050 -0.066 0.000 0.812 312 N CB -1.207 37.253 38.487 -0.044 0.000 1.148 312 N HN 0.335 nan 8.380 nan 0.000 0.572 313 V N -1.507 118.371 119.914 -0.060 0.000 3.003 313 V HA 0.516 4.603 4.120 -0.056 0.000 0.305 313 V C 1.069 177.098 176.094 -0.108 0.000 1.078 313 V CA -0.078 62.174 62.300 -0.080 0.000 1.083 313 V CB 1.564 33.311 31.823 -0.127 0.000 1.039 313 V HN 0.226 nan 8.190 nan 0.000 0.481 314 T N 1.344 115.826 114.554 -0.120 0.000 2.728 314 T HA 0.594 4.911 4.350 -0.056 0.000 0.296 314 T C -0.379 174.234 174.700 -0.144 0.000 0.940 314 T CA -0.541 61.495 62.100 -0.107 0.000 1.013 314 T CB 0.542 69.365 68.868 -0.075 0.000 0.912 314 T HN 0.819 nan 8.240 nan 0.000 0.484 315 V N 5.745 125.588 119.914 -0.118 0.000 2.370 315 V HA 0.394 4.480 4.120 -0.056 0.000 0.279 315 V C 0.946 176.992 176.094 -0.080 0.000 1.029 315 V CA -0.988 61.242 62.300 -0.117 0.000 0.870 315 V CB 0.675 32.439 31.823 -0.098 0.000 0.984 315 V HN 0.873 nan 8.190 nan 0.000 0.451 316 R N 2.648 123.103 120.500 -0.076 0.000 2.747 316 R HA 0.355 4.661 4.340 -0.056 0.000 0.278 316 R C 1.777 178.054 176.300 -0.039 0.000 1.153 316 R CA 0.320 56.389 56.100 -0.051 0.000 1.206 316 R CB 0.277 30.550 30.300 -0.044 0.000 1.161 316 R HN 0.824 nan 8.270 nan 0.000 0.589 317 E N 1.468 121.652 120.200 -0.028 0.000 2.023 317 E HA -0.238 4.079 4.350 -0.056 0.000 0.196 317 E C 1.303 177.892 176.600 -0.017 0.000 1.003 317 E CA 2.090 58.478 56.400 -0.020 0.000 0.809 317 E CB -1.089 28.602 29.700 -0.015 0.000 0.755 317 E HN 0.845 nan 8.360 nan 0.000 0.449 318 D N -1.957 118.434 120.400 -0.015 0.000 2.403 318 D HA 0.243 4.850 4.640 -0.056 0.000 0.227 318 D C 1.451 177.744 176.300 -0.012 0.000 0.995 318 D CA 1.189 55.183 54.000 -0.010 0.000 0.928 318 D CB -0.131 40.666 40.800 -0.006 0.000 0.887 318 D HN 0.950 nan 8.370 nan 0.000 0.529 319 G N -0.378 108.409 108.800 -0.022 0.000 2.195 319 G HA2 -0.285 3.642 3.960 -0.056 0.000 0.246 319 G HA3 -0.285 3.642 3.960 -0.056 0.000 0.246 319 G C 0.555 175.429 174.900 -0.043 0.000 0.984 319 G CA 0.380 45.464 45.100 -0.027 0.000 0.633 319 G HN 0.800 nan 8.290 nan 0.000 0.525 320 T N -0.224 114.305 114.554 -0.042 0.000 2.898 320 T HA 0.637 4.954 4.350 -0.056 0.000 0.301 320 T C 0.539 175.166 174.700 -0.122 0.000 1.049 320 T CA -0.195 61.872 62.100 -0.055 0.000 1.095 320 T CB 1.693 70.547 68.868 -0.025 0.000 0.976 320 T HN 0.592 nan 8.240 nan 0.000 0.539 321 I N 1.615 122.062 120.570 -0.205 0.000 2.392 321 I HA 0.313 4.450 4.170 -0.056 0.000 0.295 321 I C -0.019 175.872 176.117 -0.376 0.000 0.985 321 I CA -0.809 60.242 61.300 -0.415 0.000 1.221 321 I CB 1.477 38.953 38.000 -0.874 0.000 1.366 321 I HN 0.623 nan 8.210 nan 0.000 0.467 322 D N 5.405 125.623 120.400 -0.303 0.000 2.493 322 D HA 0.222 4.829 4.640 -0.056 0.000 0.235 322 D C 0.577 176.796 176.300 -0.135 0.000 1.117 322 D CA -0.368 53.548 54.000 -0.142 0.000 0.930 322 D CB 0.432 41.187 40.800 -0.074 0.000 1.010 322 D HN 0.291 nan 8.370 nan 0.000 0.514 323 F N 0.914 120.871 119.950 0.012 0.000 2.269 323 F HA -0.085 4.409 4.527 -0.055 0.000 0.301 323 F C 1.863 177.667 175.800 0.007 0.000 1.082 323 F CA 0.707 58.711 58.000 0.008 0.000 1.360 323 F CB 0.084 39.099 39.000 0.025 0.000 1.041 323 F HN 0.287 nan 8.300 nan 0.000 0.512 324 D N -0.795 119.708 120.400 0.172 0.000 2.347 324 D HA -0.096 4.511 4.640 -0.056 0.000 0.215 324 D C 0.553 176.889 176.300 0.059 0.000 0.976 324 D CA 0.633 54.694 54.000 0.102 0.000 0.884 324 D CB -0.397 40.450 40.800 0.078 0.000 0.915 324 D HN 0.145 nan 8.370 nan 0.000 0.526 325 D N 0.378 120.800 120.400 0.037 0.000 2.344 325 D HA 0.165 4.771 4.640 -0.056 0.000 0.253 325 D C 0.886 177.192 176.300 0.009 0.000 1.255 325 D CA 0.038 54.044 54.000 0.010 0.000 0.894 325 D CB 0.694 41.484 40.800 -0.016 0.000 1.067 325 D HN 0.066 nan 8.370 nan 0.000 0.492 326 G N 1.830 110.636 108.800 0.010 0.000 3.690 326 G HA2 -0.041 3.885 3.960 -0.056 0.000 0.283 326 G HA3 -0.041 3.885 3.960 -0.056 0.000 0.283 326 G C 1.357 176.253 174.900 -0.008 0.000 1.057 326 G CA 0.154 45.257 45.100 0.005 0.000 0.821 326 G HN 0.440 nan 8.290 nan 0.000 0.526 327 S N 0.721 116.413 115.700 -0.012 0.000 2.399 327 S HA -0.147 4.289 4.470 -0.056 0.000 0.231 327 S C 2.072 176.656 174.600 -0.027 0.000 1.022 327 S CA 1.528 59.717 58.200 -0.018 0.000 0.983 327 S CB -0.006 63.184 63.200 -0.018 0.000 0.803 327 S HN 0.295 nan 8.310 nan 0.000 0.480 328 K N 1.744 122.126 120.400 -0.030 0.000 2.076 328 K HA 0.154 4.441 4.320 -0.056 0.000 0.204 328 K C 0.672 177.243 176.600 -0.048 0.000 1.051 328 K CA 1.367 57.630 56.287 -0.041 0.000 0.949 328 K CB -0.332 32.142 32.500 -0.043 0.000 0.726 328 K HN 0.422 nan 8.250 nan 0.000 0.443 329 T N -1.552 112.981 114.554 -0.036 0.000 2.831 329 T HA 0.201 4.518 4.350 -0.056 0.000 0.333 329 T C -0.912 173.777 174.700 -0.017 0.000 1.684 329 T CA -0.600 61.478 62.100 -0.036 0.000 1.049 329 T CB 1.275 70.115 68.868 -0.047 0.000 1.518 329 T HN 0.054 nan 8.240 nan 0.000 0.491 330 E N 1.327 121.518 120.200 -0.014 0.000 2.442 330 E HA 0.200 4.516 4.350 -0.056 0.000 0.195 330 E C 1.211 177.812 176.600 0.002 0.000 1.030 330 E CA 0.332 56.732 56.400 0.001 0.000 0.869 330 E CB 0.171 29.873 29.700 0.005 0.000 0.857 330 E HN 0.529 nan 8.360 nan 0.000 0.505 331 N N 1.088 119.783 118.700 -0.009 0.000 2.484 331 N HA -0.022 4.685 4.740 -0.056 0.000 0.245 331 N C -0.553 174.957 175.510 -0.000 0.000 1.184 331 N CA 0.033 53.078 53.050 -0.008 0.000 0.884 331 N CB 0.040 38.518 38.487 -0.015 0.000 1.182 331 N HN 0.080 nan 8.380 nan 0.000 0.493 332 T N -1.194 113.363 114.554 0.005 0.000 2.932 332 T HA 0.236 4.553 4.350 -0.056 0.000 0.312 332 T C 0.310 175.004 174.700 -0.010 0.000 1.071 332 T CA -0.249 61.862 62.100 0.019 0.000 1.128 332 T CB 1.499 70.397 68.868 0.050 0.000 0.984 332 T HN 0.126 nan 8.240 nan 0.000 0.549 333 R N 0.577 121.073 120.500 -0.006 0.000 2.906 333 R HA 0.815 5.122 4.340 -0.056 0.000 0.258 333 R C -1.601 174.716 176.300 0.030 0.000 1.156 333 R CA -0.963 55.087 56.100 -0.084 0.000 0.996 333 R CB 1.843 31.973 30.300 -0.283 0.000 1.259 333 R HN 0.582 nan 8.270 nan 0.000 0.462 334 V N 1.337 121.273 119.914 0.035 0.000 2.739 334 V HA 0.273 4.360 4.120 -0.056 0.000 0.293 334 V C -0.939 175.203 176.094 0.079 0.000 1.199 334 V CA -0.356 62.011 62.300 0.110 0.000 0.931 334 V CB 1.838 33.752 31.823 0.153 0.000 1.052 334 V HN 0.931 nan 8.190 nan 0.000 0.441 335 S N 6.613 122.332 115.700 0.031 0.000 2.617 335 S HA 0.972 5.409 4.470 -0.056 0.000 0.283 335 S C -0.876 173.555 174.600 -0.281 0.000 1.189 335 S CA -0.376 57.672 58.200 -0.253 0.000 1.036 335 S CB 1.787 64.715 63.200 -0.453 0.000 1.014 335 S HN 1.593 nan 8.310 nan 0.000 0.522 336 Y N -3.238 116.877 120.300 -0.309 0.000 2.620 336 Y HA 0.680 5.196 4.550 -0.056 0.000 0.331 336 Y C -3.593 172.000 175.900 -0.512 0.000 1.173 336 Y CA -2.781 55.033 58.100 -0.476 0.000 1.076 336 Y CB -0.105 38.063 38.460 -0.487 0.000 1.336 336 Y HN 0.422 nan 8.280 nan 0.000 0.459 337 P HA 0.185 nan 4.420 nan 0.000 0.269 337 P C 1.028 178.133 177.300 -0.324 0.000 1.209 337 P CA -0.112 62.694 63.100 -0.490 0.000 0.776 337 P CB 1.093 32.218 31.700 -0.959 0.000 0.876 338 I N 2.756 123.230 120.570 -0.160 0.000 2.335 338 I HA -0.295 3.841 4.170 -0.056 0.000 0.251 338 I C 1.513 177.667 176.117 0.062 0.000 1.129 338 I CA 1.410 62.707 61.300 -0.004 0.000 1.402 338 I CB -0.209 37.800 38.000 0.016 0.000 1.069 338 I HN 0.407 nan 8.210 nan 0.000 0.424 339 Y N -1.422 118.953 120.300 0.124 0.000 2.680 339 Y HA -0.100 4.416 4.550 -0.055 0.000 0.303 339 Y C 1.985 177.969 175.900 0.139 0.000 1.166 339 Y CA 0.732 58.900 58.100 0.113 0.000 1.344 339 Y CB -1.891 36.625 38.460 0.093 0.000 1.002 339 Y HN 0.283 nan 8.280 nan 0.000 0.537 340 H N 0.012 118.979 119.070 -0.172 0.000 2.547 340 H HA 0.113 4.635 4.556 -0.056 0.000 0.272 340 H C -0.070 175.158 175.328 -0.165 0.000 0.989 340 H CA -0.061 55.873 56.048 -0.190 0.000 1.214 340 H CB 0.471 30.016 29.762 -0.361 0.000 1.389 340 H HN 0.179 nan 8.280 nan 0.000 0.577 341 I N 1.718 122.306 120.570 0.030 0.000 2.331 341 I HA -0.043 4.094 4.170 -0.056 0.000 0.292 341 I C 0.797 176.927 176.117 0.022 0.000 0.998 341 I CA -0.374 60.925 61.300 -0.002 0.000 1.267 341 I CB 1.427 39.448 38.000 0.035 0.000 1.386 341 I HN 0.094 nan 8.210 nan 0.000 0.476 342 D N 3.700 124.096 120.400 -0.007 0.000 2.117 342 D HA -0.146 4.461 4.640 -0.056 0.000 0.198 342 D C 0.861 177.167 176.300 0.009 0.000 0.982 342 D CA 1.624 55.625 54.000 0.001 0.000 0.828 342 D CB 0.096 40.884 40.800 -0.020 0.000 0.967 342 D HN 0.391 nan 8.370 nan 0.000 0.464 343 N N 0.407 119.107 118.700 -0.000 0.000 2.767 343 N HA 0.259 4.966 4.740 -0.056 0.000 0.238 343 N C -0.669 174.846 175.510 0.007 0.000 1.083 343 N CA -0.278 52.772 53.050 -0.000 0.000 0.964 343 N CB -0.157 38.322 38.487 -0.013 0.000 1.252 343 N HN 0.158 nan 8.380 nan 0.000 0.512 344 I N -1.162 119.422 120.570 0.022 0.000 3.042 344 I HA 0.628 4.764 4.170 -0.056 0.000 0.310 344 I C -0.804 175.331 176.117 0.030 0.000 1.117 344 I CA -1.196 60.121 61.300 0.029 0.000 1.003 344 I CB 1.662 39.694 38.000 0.054 0.000 1.228 344 I HN -0.211 nan 8.210 nan 0.000 0.443 345 V N 3.413 123.345 119.914 0.030 0.000 2.583 345 V HA 0.465 4.551 4.120 -0.056 0.000 0.287 345 V C 0.098 176.218 176.094 0.045 0.000 1.051 345 V CA -0.139 62.178 62.300 0.029 0.000 1.010 345 V CB 0.720 32.557 31.823 0.022 0.000 0.988 345 V HN 0.932 nan 8.190 nan 0.000 0.478 346 K N 4.496 124.920 120.400 0.040 0.000 2.579 346 K HA 0.514 4.801 4.320 -0.056 0.000 0.284 346 K C -2.329 174.292 176.600 0.035 0.000 0.990 346 K CA -1.135 55.181 56.287 0.048 0.000 0.880 346 K CB 1.280 33.813 32.500 0.055 0.000 1.488 346 K HN 0.320 nan 8.250 nan 0.000 0.425 347 P HA -0.007 nan 4.420 nan 0.000 0.219 347 P C 0.273 177.611 177.300 0.062 0.000 1.150 347 P CA 0.506 63.636 63.100 0.049 0.000 0.814 347 P CB 0.187 31.912 31.700 0.042 0.000 0.787 348 V N 0.978 120.924 119.914 0.053 0.000 2.481 348 V HA 0.149 4.236 4.120 -0.056 0.000 0.286 348 V C 0.642 176.776 176.094 0.067 0.000 1.042 348 V CA -0.327 62.010 62.300 0.061 0.000 0.928 348 V CB 1.451 33.300 31.823 0.042 0.000 0.986 348 V HN 0.001 nan 8.190 nan 0.000 0.462 349 S N 5.602 121.354 115.700 0.086 0.000 3.919 349 S HA 0.304 4.740 4.470 -0.056 0.000 0.245 349 S C 0.013 174.680 174.600 0.111 0.000 1.344 349 S CA -0.427 57.825 58.200 0.088 0.000 0.896 349 S CB -0.701 62.549 63.200 0.084 0.000 1.557 349 S HN 0.842 nan 8.310 nan 0.000 0.468 350 K N -0.189 120.260 120.400 0.083 0.000 2.571 350 K HA 0.896 5.182 4.320 -0.056 0.000 0.289 350 K C -0.984 175.628 176.600 0.020 0.000 1.028 350 K CA -1.150 55.188 56.287 0.085 0.000 0.895 350 K CB 1.188 33.759 32.500 0.118 0.000 1.534 350 K HN 0.220 nan 8.250 nan 0.000 0.421 351 A N 0.172 122.980 122.820 -0.020 0.000 2.573 351 A HA 0.736 5.023 4.320 -0.056 0.000 0.310 351 A C -0.493 177.027 177.584 -0.106 0.000 1.142 351 A CA -0.445 51.559 52.037 -0.055 0.000 0.620 351 A CB 0.323 19.282 19.000 -0.069 0.000 1.382 351 A HN 0.932 nan 8.150 nan 0.000 0.545 352 G N -1.033 107.704 108.800 -0.104 0.000 2.553 352 G HA2 0.487 4.414 3.960 -0.056 0.000 0.278 352 G HA3 0.487 4.414 3.960 -0.056 0.000 0.278 352 G C -0.224 174.538 174.900 -0.230 0.000 1.349 352 G CA -0.394 44.629 45.100 -0.128 0.000 1.037 352 G HN 0.685 nan 8.290 nan 0.000 0.508 353 H N -0.251 118.811 119.070 -0.013 0.000 2.928 353 H HA 0.276 4.799 4.556 -0.056 0.000 0.338 353 H C 0.843 176.081 175.328 -0.149 0.000 1.047 353 H CA 0.454 56.501 56.048 -0.001 0.000 1.435 353 H CB 0.695 30.659 29.762 0.337 0.000 1.428 353 H HN 0.551 nan 8.280 nan 0.000 0.590 354 A N 2.565 125.145 122.820 -0.400 0.000 2.440 354 A HA 0.163 4.450 4.320 -0.056 0.000 0.251 354 A C 1.318 178.931 177.584 0.048 0.000 1.089 354 A CA 0.083 51.937 52.037 -0.306 0.000 0.779 354 A CB 0.119 18.756 19.000 -0.605 0.000 1.022 354 A HN 0.870 nan 8.150 nan 0.000 0.492 355 T N -1.066 113.499 114.554 0.019 0.000 2.990 355 T HA 0.233 4.550 4.350 -0.056 0.000 0.250 355 T C 0.420 175.152 174.700 0.054 0.000 1.041 355 T CA 0.156 62.296 62.100 0.068 0.000 1.010 355 T CB 0.138 69.032 68.868 0.043 0.000 1.003 355 T HN 0.458 nan 8.240 nan 0.000 0.499 356 K N 1.828 122.224 120.400 -0.007 0.000 2.376 356 K HA 0.655 4.942 4.320 -0.056 0.000 0.257 356 K C -1.532 175.020 176.600 -0.080 0.000 0.939 356 K CA -0.606 55.678 56.287 -0.007 0.000 0.809 356 K CB 2.764 35.178 32.500 -0.143 0.000 1.121 356 K HN 0.020 nan 8.250 nan 0.000 0.425 357 V N 4.993 124.898 119.914 -0.016 0.000 2.325 357 V HA 0.310 4.397 4.120 -0.056 0.000 0.280 357 V C -0.432 175.566 176.094 -0.160 0.000 1.016 357 V CA -0.857 61.407 62.300 -0.060 0.000 0.818 357 V CB 0.899 32.721 31.823 -0.001 0.000 1.019 357 V HN 0.552 nan 8.190 nan 0.000 0.434 358 I N 5.499 125.949 120.570 -0.200 0.000 2.315 358 I HA 0.404 4.541 4.170 -0.056 0.000 0.291 358 I C -0.406 175.781 176.117 0.118 0.000 1.006 358 I CA 0.037 61.246 61.300 -0.152 0.000 1.265 358 I CB 0.697 38.482 38.000 -0.358 0.000 1.387 358 I HN 0.276 nan 8.210 nan 0.000 0.475 359 F N 6.883 126.834 119.950 0.001 0.000 2.350 359 F HA 0.435 4.925 4.527 -0.061 0.000 0.365 359 F C 0.144 175.865 175.800 -0.131 0.000 1.122 359 F CA -1.077 56.819 58.000 -0.173 0.000 1.139 359 F CB 0.251 39.191 39.000 -0.100 0.000 1.220 359 F HN 0.167 nan 8.300 nan 0.000 0.499 360 L N 2.511 123.750 121.223 0.028 0.000 2.375 360 L HA 0.680 4.987 4.340 -0.056 0.000 0.271 360 L C 0.489 177.404 176.870 0.074 0.000 1.107 360 L CA -0.351 54.530 54.840 0.068 0.000 0.806 360 L CB 1.651 43.754 42.059 0.073 0.000 1.146 360 L HN 0.559 nan 8.230 nan 0.000 0.447 361 T N 1.205 115.852 114.554 0.155 0.000 3.012 361 T HA 0.628 4.944 4.350 -0.056 0.000 0.330 361 T C -1.429 173.380 174.700 0.183 0.000 1.321 361 T CA -0.455 61.778 62.100 0.220 0.000 1.067 361 T CB 1.492 70.605 68.868 0.408 0.000 1.235 361 T HN 0.682 nan 8.240 nan 0.000 0.479 362 A N 3.501 126.419 122.820 0.163 0.000 2.540 362 A HA 0.533 4.819 4.320 -0.056 0.000 0.340 362 A C -0.246 177.593 177.584 0.426 0.000 1.424 362 A CA -0.529 51.639 52.037 0.219 0.000 0.940 362 A CB 0.123 19.239 19.000 0.194 0.000 1.149 362 A HN 0.772 nan 8.150 nan 0.000 0.505 363 D N 3.111 123.810 120.400 0.498 0.000 2.359 363 D HA 0.413 5.020 4.640 -0.056 0.000 0.250 363 D C 1.181 177.908 176.300 0.711 0.000 1.264 363 D CA 0.556 54.939 54.000 0.638 0.000 0.911 363 D CB 1.006 42.188 40.800 0.637 0.000 1.056 363 D HN 0.450 nan 8.370 nan 0.000 0.499 364 A N 3.552 126.623 122.820 0.418 0.000 2.121 364 A HA -0.084 4.203 4.320 -0.056 0.000 0.218 364 A C 1.597 179.122 177.584 -0.099 0.000 1.154 364 A CA 0.609 52.543 52.037 -0.171 0.000 0.679 364 A CB -0.579 18.101 19.000 -0.534 0.000 0.795 364 A HN 0.635 nan 8.150 nan 0.000 0.458 365 F N -0.414 119.658 119.950 0.203 0.000 2.456 365 F HA 0.238 4.735 4.527 -0.050 0.000 0.298 365 F C 1.908 177.858 175.800 0.250 0.000 1.104 365 F CA 0.871 58.987 58.000 0.193 0.000 1.435 365 F CB -0.122 39.008 39.000 0.216 0.000 1.078 365 F HN 0.353 nan 8.300 nan 0.000 0.546 366 G N 0.556 109.650 108.800 0.490 0.000 2.246 366 G HA2 -0.234 3.693 3.960 -0.056 0.000 0.273 366 G HA3 -0.234 3.693 3.960 -0.056 0.000 0.273 366 G C 0.573 175.805 174.900 0.553 0.000 1.055 366 G CA 0.375 45.773 45.100 0.497 0.000 0.851 366 G HN 0.265 nan 8.290 nan 0.000 0.500 367 V N -0.229 119.942 119.914 0.428 0.000 2.854 367 V HA 0.319 4.406 4.120 -0.056 0.000 0.236 367 V C 1.878 178.186 176.094 0.356 0.000 1.157 367 V CA 0.851 63.351 62.300 0.333 0.000 1.187 367 V CB -0.213 31.619 31.823 0.015 0.000 0.949 367 V HN 0.401 nan 8.190 nan 0.000 0.488 368 L N 3.283 124.583 121.223 0.129 0.000 2.483 368 L HA 0.172 4.479 4.340 -0.056 0.000 0.276 368 L C -2.013 174.931 176.870 0.123 0.000 1.213 368 L CA -1.073 53.776 54.840 0.015 0.000 0.843 368 L CB -0.064 42.006 42.059 0.018 0.000 1.107 368 L HN 0.187 nan 8.230 nan 0.000 0.487 369 P HA 0.205 nan 4.420 nan 0.000 0.279 369 P C -2.389 174.935 177.300 0.040 0.000 1.252 369 P CA -1.843 61.280 63.100 0.040 0.000 0.811 369 P CB 0.645 32.326 31.700 -0.032 0.000 1.035 370 P HA -0.115 nan 4.420 nan 0.000 0.216 370 P C 0.375 177.685 177.300 0.016 0.000 1.150 370 P CA 1.485 64.598 63.100 0.022 0.000 0.843 370 P CB 0.214 31.918 31.700 0.006 0.000 0.787 371 V N -2.285 117.631 119.914 0.002 0.000 3.098 371 V HA 0.556 4.643 4.120 -0.056 0.000 0.294 371 V C -1.889 174.197 176.094 -0.013 0.000 1.351 371 V CA -0.369 61.935 62.300 0.007 0.000 0.999 371 V CB 2.303 34.126 31.823 0.000 0.000 1.104 371 V HN 0.062 nan 8.190 nan 0.000 0.438 372 S N 5.120 120.825 115.700 0.009 0.000 2.548 372 S HA 0.587 5.024 4.470 -0.056 0.000 0.278 372 S C -1.099 173.498 174.600 -0.004 0.000 1.150 372 S CA -0.841 57.342 58.200 -0.028 0.000 0.907 372 S CB 1.707 64.865 63.200 -0.070 0.000 1.108 372 S HN 1.121 nan 8.310 nan 0.000 0.459 373 R N 2.073 122.550 120.500 -0.037 0.000 2.234 373 R HA 0.457 4.763 4.340 -0.056 0.000 0.324 373 R C -0.962 175.206 176.300 -0.219 0.000 1.054 373 R CA -0.629 55.364 56.100 -0.179 0.000 0.912 373 R CB 0.200 30.398 30.300 -0.170 0.000 1.030 373 R HN 0.617 nan 8.270 nan 0.000 0.455 374 L N 3.449 124.497 121.223 -0.291 0.000 2.436 374 L HA 0.211 4.518 4.340 -0.056 0.000 0.265 374 L C 0.844 177.611 176.870 -0.172 0.000 1.168 374 L CA 0.277 55.003 54.840 -0.189 0.000 0.815 374 L CB 1.362 43.324 42.059 -0.163 0.000 1.109 374 L HN 0.797 nan 8.230 nan 0.000 0.462 375 T N -1.060 113.441 114.554 -0.089 0.000 2.847 375 T HA 0.483 4.800 4.350 -0.056 0.000 0.279 375 T C 1.233 175.905 174.700 -0.048 0.000 0.984 375 T CA -0.168 61.888 62.100 -0.072 0.000 0.988 375 T CB 0.807 69.648 68.868 -0.045 0.000 1.040 375 T HN 0.594 nan 8.240 nan 0.000 0.528 376 A N 0.486 123.281 122.820 -0.043 0.000 1.940 376 A HA -0.079 4.208 4.320 -0.056 0.000 0.219 376 A C 1.941 179.538 177.584 0.023 0.000 1.176 376 A CA 1.737 53.760 52.037 -0.023 0.000 0.631 376 A CB -0.958 18.025 19.000 -0.028 0.000 0.814 376 A HN 0.864 nan 8.150 nan 0.000 0.446 377 D N -1.004 119.413 120.400 0.028 0.000 2.213 377 D HA -0.033 4.574 4.640 -0.056 0.000 0.205 377 D C 2.137 178.507 176.300 0.116 0.000 0.961 377 D CA 0.861 54.897 54.000 0.059 0.000 0.853 377 D CB -0.282 40.532 40.800 0.022 0.000 0.967 377 D HN 0.565 nan 8.370 nan 0.000 0.496 378 Q N -0.244 119.621 119.800 0.108 0.000 2.224 378 Q HA -0.051 4.256 4.340 -0.056 0.000 0.203 378 Q C 1.743 177.976 176.000 0.387 0.000 0.970 378 Q CA 1.003 56.942 55.803 0.226 0.000 0.865 378 Q CB 0.150 28.970 28.738 0.137 0.000 0.922 378 Q HN 0.196 nan 8.270 nan 0.000 0.445 379 T N 0.762 115.467 114.554 0.252 0.000 2.701 379 T HA -0.154 4.162 4.350 -0.056 0.000 0.263 379 T C 1.687 176.661 174.700 0.457 0.000 1.040 379 T CA 1.125 63.422 62.100 0.328 0.000 1.147 379 T CB -0.094 68.827 68.868 0.087 0.000 0.865 379 T HN 0.310 nan 8.240 nan 0.000 0.426 380 Q N -0.443 119.532 119.800 0.292 0.000 2.079 380 Q HA -0.103 4.204 4.340 -0.056 0.000 0.200 380 Q C 2.080 178.251 176.000 0.284 0.000 0.974 380 Q CA 1.407 57.374 55.803 0.274 0.000 0.840 380 Q CB -0.314 28.533 28.738 0.182 0.000 0.898 380 Q HN 0.612 nan 8.270 nan 0.000 0.430 381 Y N 0.812 121.188 120.300 0.127 0.000 2.128 381 Y HA -0.284 4.253 4.550 -0.022 0.000 0.284 381 Y C 2.111 178.016 175.900 0.009 0.000 1.154 381 Y CA 1.817 59.872 58.100 -0.075 0.000 1.149 381 Y CB -0.116 38.165 38.460 -0.299 0.000 0.976 381 Y HN 0.209 nan 8.280 nan 0.000 0.505 382 H N -1.444 117.854 119.070 0.381 0.000 2.495 382 H HA -0.126 4.391 4.556 -0.065 0.000 0.287 382 H C 2.041 177.452 175.328 0.138 0.000 1.033 382 H CA 1.363 57.651 56.048 0.399 0.000 1.307 382 H CB -0.411 29.730 29.762 0.632 0.000 1.401 382 H HN 0.485 nan 8.280 nan 0.000 0.555 383 F N 1.267 121.232 119.950 0.026 0.000 2.098 383 F HA -0.154 4.337 4.527 -0.059 0.000 0.294 383 F C 2.209 177.761 175.800 -0.413 0.000 1.107 383 F CA 0.783 58.600 58.000 -0.304 0.000 1.234 383 F CB -0.182 38.739 39.000 -0.131 0.000 1.002 383 F HN -0.049 nan 8.300 nan 0.000 0.472 384 L N -0.517 120.492 121.223 -0.356 0.000 2.191 384 L HA -0.205 4.101 4.340 -0.056 0.000 0.212 384 L C 2.443 178.986 176.870 -0.545 0.000 1.103 384 L CA 0.975 55.428 54.840 -0.644 0.000 0.769 384 L CB -0.735 40.813 42.059 -0.853 0.000 0.908 384 L HN 0.124 nan 8.230 nan 0.000 0.438 385 S N -0.132 115.362 115.700 -0.343 0.000 2.355 385 S HA -0.048 4.389 4.470 -0.056 0.000 0.222 385 S C 1.427 175.958 174.600 -0.114 0.000 1.031 385 S CA 0.903 59.032 58.200 -0.118 0.000 0.993 385 S CB -0.456 62.747 63.200 0.004 0.000 0.859 385 S HN 0.626 nan 8.310 nan 0.000 0.453 386 G N 1.813 110.272 108.800 -0.569 0.000 2.371 386 G HA2 -0.279 3.648 3.960 -0.056 0.000 0.299 386 G HA3 -0.279 3.648 3.960 -0.056 0.000 0.299 386 G C -0.164 174.569 174.900 -0.278 0.000 1.014 386 G CA 0.269 44.827 45.100 -0.903 0.000 1.097 386 G HN 0.437 nan 8.290 nan 0.000 0.512 387 F N 0.772 120.626 119.950 -0.160 0.000 2.375 387 F HA 0.770 5.268 4.527 -0.049 0.000 0.333 387 F C 0.477 176.334 175.800 0.095 0.000 1.104 387 F CA 0.444 58.346 58.000 -0.164 0.000 1.149 387 F CB 2.166 41.065 39.000 -0.167 0.000 1.190 387 F HN 0.291 nan 8.300 nan 0.000 0.533 388 T N 3.055 116.778 114.554 -1.385 0.000 2.831 388 T HA 0.674 4.991 4.350 -0.056 0.000 0.333 388 T C -1.927 172.119 174.700 -1.090 0.000 1.684 388 T CA -0.114 61.394 62.100 -0.986 0.000 1.049 388 T CB 0.768 69.491 68.868 -0.242 0.000 1.518 388 T HN 1.158 nan 8.240 nan 0.000 0.491 389 A N 2.694 125.217 122.820 -0.495 0.000 2.587 389 A HA 0.941 5.227 4.320 -0.056 0.000 0.293 389 A C -1.427 176.097 177.584 -0.100 0.000 1.087 389 A CA -0.771 51.155 52.037 -0.185 0.000 0.692 389 A CB 1.841 20.951 19.000 0.182 0.000 1.291 389 A HN 0.848 nan 8.150 nan 0.000 0.407 390 K N 0.852 121.148 120.400 -0.173 0.000 2.482 390 K HA 0.543 4.830 4.320 -0.056 0.000 0.257 390 K C -1.586 174.786 176.600 -0.380 0.000 0.969 390 K CA -0.642 55.492 56.287 -0.255 0.000 0.842 390 K CB 1.236 33.671 32.500 -0.109 0.000 1.359 390 K HN 0.555 nan 8.250 nan 0.000 0.441 391 L N 2.197 123.127 121.223 -0.489 0.000 2.423 391 L HA 0.258 4.565 4.340 -0.056 0.000 0.249 391 L C 0.320 177.049 176.870 -0.235 0.000 1.276 391 L CA -0.652 53.933 54.840 -0.424 0.000 1.199 391 L CB 0.189 41.945 42.059 -0.506 0.000 1.407 391 L HN 0.703 nan 8.230 nan 0.000 0.410 392 A N 1.167 123.875 122.820 -0.187 0.000 2.454 392 A HA 0.508 4.795 4.320 -0.056 0.000 0.260 392 A C 1.267 178.789 177.584 -0.103 0.000 1.106 392 A CA 0.665 52.633 52.037 -0.116 0.000 0.780 392 A CB 0.254 19.200 19.000 -0.090 0.000 1.044 392 A HN 0.906 nan 8.150 nan 0.000 0.498 393 G N 0.510 109.264 108.800 -0.077 0.000 2.163 393 G HA2 -0.018 3.908 3.960 -0.056 0.000 0.213 393 G HA3 -0.018 3.908 3.960 -0.056 0.000 0.213 393 G C 0.996 175.859 174.900 -0.062 0.000 0.991 393 G CA 0.993 46.056 45.100 -0.063 0.000 0.653 393 G HN 1.730 nan 8.290 nan 0.000 0.518 394 T N -0.315 114.196 114.554 -0.070 0.000 2.929 394 T HA 0.211 4.527 4.350 -0.056 0.000 0.271 394 T C 1.743 176.423 174.700 -0.033 0.000 1.085 394 T CA 2.311 64.377 62.100 -0.057 0.000 1.125 394 T CB -0.099 nan 68.868 nan 0.000 0.874 394 T HN 0.527 nan 8.240 nan 0.000 0.494 395 E N 0.345 120.527 120.200 -0.029 0.000 2.364 395 E HA 0.199 4.515 4.350 -0.056 0.000 0.196 395 E C 2.248 178.836 176.600 -0.020 0.000 0.990 395 E CA 0.880 57.269 56.400 -0.020 0.000 0.886 395 E CB -0.038 29.652 29.700 -0.018 0.000 0.866 395 E HN 0.485 nan 8.360 nan 0.000 0.493 396 R N -0.048 120.437 120.500 -0.025 0.000 2.317 396 R HA 0.525 4.832 4.340 -0.056 0.000 0.208 396 R C 1.292 177.578 176.300 -0.022 0.000 0.914 396 R CA 1.146 57.232 56.100 -0.022 0.000 1.060 396 R CB -0.048 30.238 30.300 -0.024 0.000 1.015 396 R HN 0.334 nan 8.270 nan 0.000 0.498 397 G N -0.814 107.971 108.800 -0.025 0.000 1.960 397 G HA2 0.266 4.193 3.960 -0.056 0.000 0.066 397 G HA3 0.266 4.193 3.960 -0.056 0.000 0.066 397 G C -1.163 173.719 174.900 -0.030 0.000 0.709 397 G CA 0.061 45.147 45.100 -0.023 0.000 1.109 397 G HN 0.181 nan 8.290 nan 0.000 0.343 398 I N 1.548 122.096 120.570 -0.037 0.000 3.076 398 I HA 0.711 4.848 4.170 -0.056 0.000 0.313 398 I C 2.208 178.280 176.117 -0.075 0.000 1.053 398 I CA 0.615 61.888 61.300 -0.046 0.000 1.048 398 I CB 1.278 39.257 38.000 -0.034 0.000 1.264 398 I HN 0.926 nan 8.210 nan 0.000 0.498 399 T N 2.004 116.501 114.554 -0.095 0.000 2.399 399 T HA -0.092 4.225 4.350 -0.056 0.000 0.242 399 T C 0.918 175.512 174.700 -0.176 0.000 1.348 399 T CA 3.094 65.101 62.100 -0.155 0.000 1.200 399 T CB -1.212 67.558 68.868 -0.164 0.000 0.862 399 T HN 1.195 nan 8.240 nan 0.000 0.404 400 E N 1.322 121.424 120.200 -0.164 0.000 2.393 400 E HA 0.037 4.353 4.350 -0.056 0.000 0.169 400 E C -1.591 174.861 176.600 -0.247 0.000 1.591 400 E CA 0.496 56.799 56.400 -0.162 0.000 0.661 400 E CB -2.696 26.944 29.700 -0.100 0.000 1.097 400 E HN 0.882 nan 8.360 nan 0.000 0.356 401 P HA 0.253 nan 4.420 nan 0.000 0.263 401 P C -0.262 176.786 177.300 -0.421 0.000 1.195 401 P CA 0.321 63.050 63.100 -0.620 0.000 0.762 401 P CB 1.061 32.007 31.700 -1.255 0.000 0.799 402 T N 6.528 120.944 114.554 -0.231 0.000 2.756 402 T HA 0.377 4.693 4.350 -0.056 0.000 0.290 402 T C -2.145 172.590 174.700 0.058 0.000 0.985 402 T CA -1.536 60.541 62.100 -0.039 0.000 0.955 402 T CB 1.021 69.857 68.868 -0.052 0.000 0.930 402 T HN 0.377 nan 8.240 nan 0.000 0.451 403 P HA 0.400 nan 4.420 nan 0.000 0.276 403 P C -0.850 176.409 177.300 -0.067 0.000 1.244 403 P CA -0.421 62.788 63.100 0.181 0.000 0.801 403 P CB 0.920 32.830 31.700 0.349 0.000 1.006 404 T N 1.921 116.270 114.554 -0.341 0.000 2.991 404 T HA 0.461 4.778 4.350 -0.056 0.000 0.303 404 T C -1.032 173.400 174.700 -0.447 0.000 1.015 404 T CA -0.005 61.941 62.100 -0.256 0.000 1.007 404 T CB 0.255 69.013 68.868 -0.184 0.000 1.034 404 T HN 0.104 nan 8.240 nan 0.000 0.446 405 F N 2.220 122.162 119.950 -0.014 0.000 2.359 405 F HA 0.496 4.989 4.527 -0.057 0.000 0.370 405 F C 0.677 176.433 175.800 -0.072 0.000 1.077 405 F CA -0.699 57.273 58.000 -0.047 0.000 1.136 405 F CB 1.547 40.516 39.000 -0.052 0.000 1.387 405 F HN 0.408 nan 8.300 nan 0.000 0.468 406 S N 2.975 118.679 115.700 0.007 0.000 2.532 406 S HA 0.708 5.145 4.470 -0.056 0.000 0.318 406 S C 0.095 174.597 174.600 -0.163 0.000 1.083 406 S CA -0.652 57.524 58.200 -0.041 0.000 1.131 406 S CB 0.158 63.337 63.200 -0.034 0.000 0.973 406 S HN 0.706 nan 8.310 nan 0.000 0.468 407 A N 3.052 125.787 122.820 -0.142 0.000 2.598 407 A HA 0.183 4.470 4.320 -0.056 0.000 0.239 407 A C 1.418 178.697 177.584 -0.509 0.000 1.032 407 A CA 0.617 52.462 52.037 -0.320 0.000 0.760 407 A CB -1.273 17.601 19.000 -0.210 0.000 0.946 407 A HN 1.787 nan 8.150 nan 0.000 0.512 408 C N 0.441 119.192 119.300 -0.914 0.000 4.358 408 C HA -0.215 4.211 4.460 -0.056 0.000 0.287 408 C C 0.722 175.509 174.990 -0.338 0.000 1.414 408 C CA 0.596 58.867 59.018 -1.245 0.000 1.949 408 C CB -3.277 23.932 27.740 -0.885 0.000 1.274 408 C HN 1.713 nan 8.230 nan 0.000 0.793 409 F N -1.965 117.860 119.950 -0.207 0.000 3.084 409 F HA -0.097 4.395 4.527 -0.059 0.000 0.286 409 F C 1.068 177.068 175.800 0.334 0.000 0.855 409 F CA 1.904 59.957 58.000 0.089 0.000 1.091 409 F CB -1.532 37.579 39.000 0.185 0.000 1.177 409 F HN 0.948 nan 8.300 nan 0.000 0.542 410 G N -1.577 107.385 108.800 0.270 0.000 4.529 410 G HA2 0.513 4.439 3.960 -0.056 0.000 0.230 410 G HA3 0.513 4.439 3.960 -0.056 0.000 0.230 410 G C 0.517 175.368 174.900 -0.082 0.000 3.287 410 G CA 0.002 45.273 45.100 0.285 0.000 0.646 410 G HN 0.656 nan 8.290 nan 0.000 0.205 411 A N 0.376 123.111 122.820 -0.141 0.000 2.019 411 A HA 0.309 4.596 4.320 -0.056 0.000 0.219 411 A C 2.627 180.074 177.584 -0.228 0.000 1.164 411 A CA 2.375 54.351 52.037 -0.102 0.000 0.644 411 A CB -0.200 18.817 19.000 0.028 0.000 0.805 411 A HN 1.490 nan 8.150 nan 0.000 0.449 412 A N -1.500 120.982 122.820 -0.564 0.000 2.178 412 A HA 0.123 4.410 4.320 -0.056 0.000 0.218 412 A C 1.237 178.302 177.584 -0.866 0.000 1.157 412 A CA 1.260 52.822 52.037 -0.792 0.000 0.689 412 A CB -0.603 17.787 19.000 -1.017 0.000 0.787 412 A HN 0.554 nan 8.150 nan 0.000 0.465 413 F N -2.044 117.858 119.950 -0.080 0.000 2.746 413 F HA 0.385 4.878 4.527 -0.056 0.000 0.320 413 F C -0.104 175.548 175.800 -0.246 0.000 1.097 413 F CA -1.388 56.504 58.000 -0.179 0.000 1.195 413 F CB -0.099 38.734 39.000 -0.280 0.000 1.056 413 F HN -0.131 nan 8.300 nan 0.000 0.562 414 L N 0.562 121.726 121.223 -0.098 0.000 2.410 414 L HA 0.223 4.529 4.340 -0.056 0.000 0.273 414 L C 1.251 178.194 176.870 0.121 0.000 1.144 414 L CA 0.597 55.402 54.840 -0.059 0.000 0.863 414 L CB 0.954 42.980 42.059 -0.057 0.000 1.140 414 L HN 0.002 nan 8.230 nan 0.000 0.463 415 S N 2.933 118.664 115.700 0.052 0.000 2.512 415 S HA 0.400 4.837 4.470 -0.056 0.000 0.216 415 S C 0.405 174.796 174.600 -0.349 0.000 1.006 415 S CA -0.148 57.848 58.200 -0.339 0.000 0.915 415 S CB 0.253 63.148 63.200 -0.509 0.000 0.824 415 S HN 0.352 nan 8.310 nan 0.000 0.497 416 L N 0.211 121.451 121.223 0.030 0.000 2.256 416 L HA 0.494 4.801 4.340 -0.056 0.000 0.261 416 L C 0.212 177.026 176.870 -0.093 0.000 1.022 416 L CA -1.128 53.669 54.840 -0.070 0.000 0.828 416 L CB 0.621 42.495 42.059 -0.308 0.000 1.374 416 L HN 0.200 nan 8.230 nan 0.000 0.436 417 H N 2.599 121.450 119.070 -0.365 0.000 2.871 417 H HA 0.047 4.569 4.556 -0.057 0.000 0.355 417 H C -1.807 173.208 175.328 -0.521 0.000 1.092 417 H CA -1.036 54.546 56.048 -0.777 0.000 1.420 417 H CB 1.734 31.234 29.762 -0.437 0.000 1.400 417 H HN 0.267 nan 8.280 nan 0.000 0.604 418 P HA -0.151 nan 4.420 nan 0.000 0.221 418 P C 1.257 178.572 177.300 0.025 0.000 1.145 418 P CA 1.760 64.674 63.100 -0.309 0.000 0.795 418 P CB -0.055 31.331 31.700 -0.523 0.000 0.775 419 T N -3.159 111.501 114.554 0.176 0.000 2.995 419 T HA -0.110 4.207 4.350 -0.056 0.000 0.269 419 T C 1.942 176.656 174.700 0.022 0.000 1.091 419 T CA 0.815 62.972 62.100 0.095 0.000 1.128 419 T CB -0.836 68.056 68.868 0.040 0.000 0.891 419 T HN 0.197 nan 8.240 nan 0.000 0.492 420 Q N -0.346 119.420 119.800 -0.057 0.000 2.230 420 Q HA -0.006 4.301 4.340 -0.056 0.000 0.202 420 Q C 1.661 177.524 176.000 -0.229 0.000 0.963 420 Q CA 1.200 56.881 55.803 -0.204 0.000 0.866 420 Q CB -0.249 28.277 28.738 -0.353 0.000 0.931 420 Q HN 0.695 nan 8.270 nan 0.000 0.452 421 Y N -0.319 119.999 120.300 0.029 0.000 2.314 421 Y HA -0.007 4.508 4.550 -0.057 0.000 0.294 421 Y C 2.382 178.441 175.900 0.266 0.000 1.119 421 Y CA 0.707 58.897 58.100 0.151 0.000 1.179 421 Y CB -0.354 38.209 38.460 0.171 0.000 1.025 421 Y HN 0.085 nan 8.280 nan 0.000 0.541 422 A N 0.515 123.596 122.820 0.435 0.000 1.877 422 A HA -0.232 4.055 4.320 -0.056 0.000 0.216 422 A C 2.030 179.683 177.584 0.114 0.000 1.186 422 A CA 2.007 54.266 52.037 0.370 0.000 0.620 422 A CB -0.687 18.488 19.000 0.292 0.000 0.822 422 A HN 0.503 nan 8.150 nan 0.000 0.443 423 E N -0.818 119.418 120.200 0.060 0.000 2.038 423 E HA -0.167 4.150 4.350 -0.056 0.000 0.195 423 E C 1.989 178.564 176.600 -0.042 0.000 1.000 423 E CA 1.390 57.785 56.400 -0.008 0.000 0.803 423 E CB -0.392 29.288 29.700 -0.032 0.000 0.750 423 E HN 0.378 nan 8.360 nan 0.000 0.448 424 V N 1.508 121.401 119.914 -0.035 0.000 2.515 424 V HA -0.181 3.906 4.120 -0.056 0.000 0.250 424 V C 2.025 178.054 176.094 -0.107 0.000 1.058 424 V CA 1.157 63.420 62.300 -0.061 0.000 1.064 424 V CB -0.175 31.631 31.823 -0.029 0.000 0.675 424 V HN 0.302 nan 8.190 nan 0.000 0.461 425 L N -0.598 120.585 121.223 -0.066 0.000 2.027 425 L HA -0.095 4.212 4.340 -0.056 0.000 0.206 425 L C 2.489 179.219 176.870 -0.234 0.000 1.074 425 L CA 2.080 56.833 54.840 -0.146 0.000 0.745 425 L CB -0.279 41.654 42.059 -0.210 0.000 0.898 425 L HN 0.265 nan 8.230 nan 0.000 0.433 426 V N 0.313 120.129 119.914 -0.164 0.000 2.343 426 V HA -0.315 3.772 4.120 -0.056 0.000 0.247 426 V C 2.564 178.558 176.094 -0.167 0.000 1.051 426 V CA 2.009 64.225 62.300 -0.140 0.000 1.036 426 V CB -0.650 31.128 31.823 -0.075 0.000 0.654 426 V HN 0.477 nan 8.190 nan 0.000 0.451 427 K N -0.321 119.976 120.400 -0.171 0.000 2.147 427 K HA -0.189 4.098 4.320 -0.056 0.000 0.205 427 K C 2.387 178.824 176.600 -0.272 0.000 1.049 427 K CA 1.118 57.300 56.287 -0.176 0.000 0.936 427 K CB 0.009 32.424 32.500 -0.142 0.000 0.722 427 K HN 0.255 nan 8.250 nan 0.000 0.446 428 R N 0.249 120.478 120.500 -0.453 0.000 2.075 428 R HA 0.040 4.347 4.340 -0.056 0.000 0.226 428 R C 2.286 178.196 176.300 -0.651 0.000 1.114 428 R CA 1.155 56.774 56.100 -0.802 0.000 0.972 428 R CB -0.545 28.741 30.300 -1.691 0.000 0.869 428 R HN 0.333 nan 8.270 nan 0.000 0.437 429 M N 0.755 120.067 119.600 -0.481 0.000 2.117 429 M HA -0.190 4.257 4.480 -0.056 0.000 0.262 429 M C 2.241 178.488 176.300 -0.088 0.000 1.065 429 M CA 1.767 56.974 55.300 -0.154 0.000 1.114 429 M CB -0.368 32.179 32.600 -0.088 0.000 1.361 429 M HN 0.140 nan 8.290 nan 0.000 0.408 430 Q N -0.067 119.660 119.800 -0.121 0.000 2.124 430 Q HA -0.104 4.203 4.340 -0.056 0.000 0.202 430 Q C 2.168 178.120 176.000 -0.080 0.000 0.977 430 Q CA 1.582 57.334 55.803 -0.085 0.000 0.850 430 Q CB -0.232 28.456 28.738 -0.084 0.000 0.901 430 Q HN 0.581 nan 8.270 nan 0.000 0.429 431 A N 0.398 123.149 122.820 -0.115 0.000 2.066 431 A HA 0.042 4.329 4.320 -0.056 0.000 0.218 431 A C 2.008 179.532 177.584 -0.099 0.000 1.157 431 A CA 1.377 53.345 52.037 -0.115 0.000 0.670 431 A CB -0.236 18.670 19.000 -0.158 0.000 0.804 431 A HN 0.355 nan 8.150 nan 0.000 0.453 432 A N -2.081 120.712 122.820 -0.045 0.000 2.252 432 A HA 0.450 4.737 4.320 -0.056 0.000 0.213 432 A C 1.652 179.266 177.584 0.051 0.000 1.188 432 A CA 1.061 53.121 52.037 0.038 0.000 0.863 432 A CB -0.533 18.616 19.000 0.247 0.000 0.893 432 A HN 1.801 nan 8.150 nan 0.000 0.495 433 G N -0.734 108.079 108.800 0.021 0.000 2.198 433 G HA2 0.103 4.030 3.960 -0.056 0.000 0.257 433 G HA3 0.103 4.030 3.960 -0.056 0.000 0.257 433 G C 0.430 175.349 174.900 0.032 0.000 1.042 433 G CA 0.428 45.535 45.100 0.012 0.000 0.791 433 G HN 1.520 nan 8.290 nan 0.000 0.502 434 A N -0.886 121.973 122.820 0.065 0.000 2.425 434 A HA 0.656 4.943 4.320 -0.056 0.000 0.242 434 A C 0.497 178.082 177.584 0.000 0.000 1.077 434 A CA 0.554 52.641 52.037 0.083 0.000 0.781 434 A CB 0.370 19.487 19.000 0.195 0.000 1.020 434 A HN 0.706 nan 8.150 nan 0.000 0.494 435 Q N -0.276 119.515 119.800 -0.016 0.000 2.365 435 Q HA 0.635 4.941 4.340 -0.056 0.000 0.269 435 Q C -0.541 175.297 176.000 -0.270 0.000 1.061 435 Q CA -0.453 55.251 55.803 -0.164 0.000 0.816 435 Q CB 2.285 30.943 28.738 -0.134 0.000 1.325 435 Q HN 0.925 nan 8.270 nan 0.000 0.446 436 A N 2.099 124.620 122.820 -0.498 0.000 2.337 436 A HA 0.812 5.099 4.320 -0.056 0.000 0.329 436 A C -1.536 175.577 177.584 -0.785 0.000 1.146 436 A CA -0.387 51.317 52.037 -0.556 0.000 0.800 436 A CB 0.633 19.292 19.000 -0.568 0.000 1.220 436 A HN 0.671 nan 8.150 nan 0.000 0.472 437 Y N 0.632 120.716 120.300 -0.360 0.000 2.576 437 Y HA 0.608 5.129 4.550 -0.049 0.000 0.346 437 Y C -0.336 175.450 175.900 -0.191 0.000 1.018 437 Y CA -1.129 56.835 58.100 -0.227 0.000 1.050 437 Y CB 1.950 40.304 38.460 -0.177 0.000 1.280 437 Y HN 0.523 nan 8.280 nan 0.000 0.474 438 L N 3.295 124.556 121.223 0.064 0.000 2.325 438 L HA 0.687 4.994 4.340 -0.056 0.000 0.281 438 L C -1.576 175.354 176.870 0.100 0.000 1.004 438 L CA -0.802 54.102 54.840 0.106 0.000 0.823 438 L CB 1.369 43.458 42.059 0.050 0.000 1.236 438 L HN 0.524 nan 8.230 nan 0.000 0.415 439 V N 4.793 124.779 119.914 0.121 0.000 2.444 439 V HA 0.335 4.421 4.120 -0.056 0.000 0.294 439 V C 0.016 176.176 176.094 0.109 0.000 1.022 439 V CA -0.855 61.499 62.300 0.089 0.000 0.850 439 V CB 1.752 33.616 31.823 0.069 0.000 0.992 439 V HN 0.770 nan 8.190 nan 0.000 0.426 440 N N 3.148 121.905 118.700 0.096 0.000 2.521 440 N HA 0.100 4.807 4.740 -0.056 0.000 0.236 440 N C 1.152 176.689 175.510 0.046 0.000 1.067 440 N CA 0.189 53.309 53.050 0.117 0.000 0.939 440 N CB 1.297 39.869 38.487 0.142 0.000 1.201 440 N HN 0.798 nan 8.380 nan 0.000 0.511 441 T N -0.399 114.165 114.554 0.016 0.000 3.148 441 T HA 0.199 4.516 4.350 -0.056 0.000 0.253 441 T C 1.098 175.675 174.700 -0.204 0.000 1.134 441 T CA 0.164 62.221 62.100 -0.072 0.000 1.051 441 T CB -0.064 68.766 68.868 -0.064 0.000 0.959 441 T HN 0.297 nan 8.240 nan 0.000 0.525 442 G N 0.169 108.877 108.800 -0.153 0.000 2.928 442 G HA2 0.444 4.371 3.960 -0.056 0.000 0.163 442 G HA3 0.444 4.371 3.960 -0.056 0.000 0.163 442 G C -0.347 174.316 174.900 -0.396 0.000 1.573 442 G CA -1.012 43.860 45.100 -0.381 0.000 1.084 442 G HN 0.464 nan 8.290 nan 0.000 0.569 443 W N -0.025 121.334 121.300 0.098 0.000 2.359 443 W HA 0.424 5.049 4.660 -0.058 0.000 0.344 443 W C -0.014 176.574 176.519 0.115 0.000 1.170 443 W CA -0.388 57.010 57.345 0.088 0.000 1.296 443 W CB 0.740 30.244 29.460 0.074 0.000 1.197 443 W HN 0.435 nan 8.180 nan 0.000 0.618 444 N N -0.802 118.061 118.700 0.272 0.000 2.989 444 N HA 0.377 5.083 4.740 -0.056 0.000 0.338 444 N C 1.080 176.602 175.510 0.020 0.000 1.369 444 N CA -0.495 52.648 53.050 0.155 0.000 0.794 444 N CB 0.982 39.500 38.487 0.051 0.000 1.359 444 N HN 0.499 nan 8.380 nan 0.000 0.609 445 G N -1.209 107.391 108.800 -0.333 0.000 2.920 445 G HA2 -0.111 3.815 3.960 -0.056 0.000 0.208 445 G HA3 -0.111 3.815 3.960 -0.056 0.000 0.208 445 G C 0.986 175.651 174.900 -0.392 0.000 1.159 445 G CA 0.691 45.203 45.100 -0.979 0.000 0.784 445 G HN 0.629 nan 8.290 nan 0.000 0.535 446 T N -2.782 111.677 114.554 -0.158 0.000 3.088 446 T HA 0.311 4.627 4.350 -0.056 0.000 0.259 446 T C 2.072 176.779 174.700 0.012 0.000 1.122 446 T CA 0.969 63.036 62.100 -0.056 0.000 1.095 446 T CB 0.046 68.904 68.868 -0.017 0.000 0.930 446 T HN 1.084 nan 8.240 nan 0.000 0.508 447 G N 1.216 110.049 108.800 0.055 0.000 2.184 447 G HA2 -0.266 3.661 3.960 -0.056 0.000 0.264 447 G HA3 -0.266 3.661 3.960 -0.056 0.000 0.264 447 G C -0.002 175.049 174.900 0.253 0.000 0.975 447 G CA 0.453 45.623 45.100 0.116 0.000 0.642 447 G HN 0.658 nan 8.290 nan 0.000 0.536 448 K N -0.453 120.085 120.400 0.230 0.000 2.221 448 K HA 0.615 4.902 4.320 -0.056 0.000 0.243 448 K C 0.373 177.018 176.600 0.075 0.000 0.968 448 K CA -1.013 55.396 56.287 0.204 0.000 0.846 448 K CB 1.657 34.198 32.500 0.069 0.000 1.141 448 K HN 0.175 nan 8.250 nan 0.000 0.434 449 R N 2.075 122.448 120.500 -0.212 0.000 2.490 449 R HA 0.213 4.519 4.340 -0.056 0.000 0.278 449 R C 0.176 176.303 176.300 -0.288 0.000 1.069 449 R CA -0.437 55.291 56.100 -0.619 0.000 1.080 449 R CB 0.388 30.210 30.300 -0.798 0.000 1.030 449 R HN 0.663 nan 8.270 nan 0.000 0.491 450 I N 1.517 121.934 120.570 -0.255 0.000 2.754 450 I HA 0.114 4.250 4.170 -0.056 0.000 0.285 450 I C 0.290 176.324 176.117 -0.138 0.000 1.166 450 I CA -0.381 60.835 61.300 -0.139 0.000 1.417 450 I CB 1.057 39.001 38.000 -0.094 0.000 1.382 450 I HN 0.678 nan 8.210 nan 0.000 0.588 451 S N 5.293 120.938 115.700 -0.093 0.000 2.568 451 S HA 0.034 4.471 4.470 -0.056 0.000 0.282 451 S C 0.839 175.389 174.600 -0.083 0.000 1.338 451 S CA -0.435 57.715 58.200 -0.083 0.000 1.045 451 S CB 1.200 64.364 63.200 -0.060 0.000 0.873 451 S HN 0.808 nan 8.310 nan 0.000 0.516 452 I N 2.600 123.120 120.570 -0.083 0.000 2.567 452 I HA 0.001 4.137 4.170 -0.056 0.000 0.257 452 I C 2.432 178.509 176.117 -0.066 0.000 1.184 452 I CA 2.145 63.397 61.300 -0.080 0.000 1.451 452 I CB -1.159 36.792 38.000 -0.081 0.000 1.089 452 I HN 0.906 nan 8.210 nan 0.000 0.441 453 K N -0.178 120.187 120.400 -0.059 0.000 2.025 453 K HA -0.147 4.140 4.320 -0.056 0.000 0.207 453 K C 1.885 178.458 176.600 -0.046 0.000 1.049 453 K CA 1.904 58.161 56.287 -0.050 0.000 0.933 453 K CB -1.318 31.155 32.500 -0.046 0.000 0.714 453 K HN 0.471 nan 8.250 nan 0.000 0.438 454 D N 0.095 120.468 120.400 -0.045 0.000 2.117 454 D HA -0.090 4.517 4.640 -0.056 0.000 0.197 454 D C 2.025 178.302 176.300 -0.039 0.000 0.987 454 D CA 1.899 55.875 54.000 -0.039 0.000 0.829 454 D CB -0.352 40.426 40.800 -0.037 0.000 0.961 454 D HN 0.474 nan 8.370 nan 0.000 0.460 455 T N 0.844 115.370 114.554 -0.046 0.000 2.746 455 T HA -0.087 4.230 4.350 -0.056 0.000 0.267 455 T C 2.012 176.692 174.700 -0.034 0.000 1.039 455 T CA 0.812 62.888 62.100 -0.041 0.000 1.142 455 T CB 0.045 68.882 68.868 -0.053 0.000 0.866 455 T HN 0.151 nan 8.240 nan 0.000 0.444 456 R N 0.915 121.390 120.500 -0.042 0.000 2.090 456 R HA 0.130 4.436 4.340 -0.056 0.000 0.228 456 R C 2.823 179.102 176.300 -0.035 0.000 1.110 456 R CA 1.090 57.166 56.100 -0.039 0.000 0.973 456 R CB -0.408 29.862 30.300 -0.051 0.000 0.869 456 R HN 0.349 nan 8.270 nan 0.000 0.440 457 A N 1.113 123.911 122.820 -0.037 0.000 1.972 457 A HA -0.119 4.167 4.320 -0.056 0.000 0.219 457 A C 2.078 179.639 177.584 -0.039 0.000 1.169 457 A CA 1.108 53.123 52.037 -0.036 0.000 0.635 457 A CB -0.365 18.615 19.000 -0.033 0.000 0.810 457 A HN 0.177 nan 8.150 nan 0.000 0.446 458 I N -0.131 120.416 120.570 -0.038 0.000 2.286 458 I HA -0.179 3.958 4.170 -0.056 0.000 0.245 458 I C 2.010 178.087 176.117 -0.066 0.000 1.104 458 I CA 0.680 61.952 61.300 -0.047 0.000 1.397 458 I CB -0.122 37.857 38.000 -0.035 0.000 1.072 458 I HN 0.236 nan 8.210 nan 0.000 0.417 459 I N 0.565 121.110 120.570 -0.041 0.000 2.315 459 I HA -0.257 3.880 4.170 -0.056 0.000 0.248 459 I C 2.060 178.141 176.117 -0.060 0.000 1.117 459 I CA 1.511 62.793 61.300 -0.031 0.000 1.404 459 I CB -1.287 36.758 38.000 0.076 0.000 1.071 459 I HN 0.269 nan 8.210 nan 0.000 0.419 460 D N 1.427 121.798 120.400 -0.048 0.000 2.097 460 D HA -0.129 4.478 4.640 -0.056 0.000 0.195 460 D C 2.300 178.554 176.300 -0.076 0.000 0.989 460 D CA 1.648 55.617 54.000 -0.052 0.000 0.827 460 D CB -0.117 40.658 40.800 -0.041 0.000 0.966 460 D HN 0.288 nan 8.370 nan 0.000 0.456 461 A N 0.856 123.628 122.820 -0.080 0.000 1.940 461 A HA -0.166 4.121 4.320 -0.056 0.000 0.219 461 A C 2.404 179.905 177.584 -0.138 0.000 1.176 461 A CA 1.014 53.000 52.037 -0.086 0.000 0.631 461 A CB -0.735 18.224 19.000 -0.068 0.000 0.814 461 A HN 0.206 nan 8.150 nan 0.000 0.446 462 I N -0.579 119.858 120.570 -0.222 0.000 2.202 462 I HA -0.238 3.899 4.170 -0.056 0.000 0.242 462 I C 2.334 178.245 176.117 -0.343 0.000 1.091 462 I CA 1.159 62.201 61.300 -0.430 0.000 1.368 462 I CB -0.310 37.300 38.000 -0.649 0.000 1.058 462 I HN 0.290 nan 8.210 nan 0.000 0.410 463 L N 1.053 122.136 121.223 -0.232 0.000 2.109 463 L HA -0.163 4.144 4.340 -0.056 0.000 0.207 463 L C 1.916 178.727 176.870 -0.097 0.000 1.086 463 L CA 1.222 55.969 54.840 -0.156 0.000 0.760 463 L CB -0.747 41.249 42.059 -0.105 0.000 0.910 463 L HN 0.451 nan 8.230 nan 0.000 0.437 464 N N 0.004 118.655 118.700 -0.081 0.000 2.398 464 N HA 0.033 4.740 4.740 -0.056 0.000 0.188 464 N C 1.211 176.696 175.510 -0.043 0.000 1.122 464 N CA 0.780 53.799 53.050 -0.052 0.000 0.866 464 N CB 0.351 38.812 38.487 -0.042 0.000 0.970 464 N HN 0.244 nan 8.380 nan 0.000 0.462 465 G N -1.147 107.622 108.800 -0.052 0.000 2.176 465 G HA2 -0.333 3.593 3.960 -0.056 0.000 0.253 465 G HA3 -0.333 3.593 3.960 -0.056 0.000 0.253 465 G C 1.084 175.972 174.900 -0.019 0.000 0.979 465 G CA 0.437 45.522 45.100 -0.026 0.000 0.641 465 G HN 0.351 nan 8.290 nan 0.000 0.530 466 S N -0.218 115.462 115.700 -0.033 0.000 2.368 466 S HA 0.015 4.452 4.470 -0.056 0.000 0.225 466 S C 2.176 176.767 174.600 -0.014 0.000 1.030 466 S CA 1.125 59.312 58.200 -0.023 0.000 0.999 466 S CB -0.171 63.011 63.200 -0.030 0.000 0.844 466 S HN 0.479 nan 8.310 nan 0.000 0.459 467 L N 1.979 123.188 121.223 -0.024 0.000 2.083 467 L HA -0.133 4.173 4.340 -0.056 0.000 0.209 467 L C 1.149 178.046 176.870 0.044 0.000 1.083 467 L CA 1.972 56.813 54.840 0.003 0.000 0.752 467 L CB -1.120 40.927 42.059 -0.020 0.000 0.899 467 L HN 0.178 nan 8.230 nan 0.000 0.433 468 D N -0.583 119.850 120.400 0.055 0.000 2.224 468 D HA -0.144 4.463 4.640 -0.056 0.000 0.205 468 D C 1.859 178.175 176.300 0.027 0.000 0.965 468 D CA 0.988 55.024 54.000 0.059 0.000 0.852 468 D CB -0.066 40.774 40.800 0.067 0.000 0.947 468 D HN 0.444 nan 8.370 nan 0.000 0.494 469 N N -0.583 118.127 118.700 0.016 0.000 2.422 469 N HA 0.122 4.829 4.740 -0.056 0.000 0.181 469 N C 0.189 175.706 175.510 0.011 0.000 1.080 469 N CA -0.179 52.877 53.050 0.010 0.000 0.893 469 N CB 0.446 38.936 38.487 0.004 0.000 0.973 469 N HN -0.001 nan 8.380 nan 0.000 0.456 470 A N 0.721 123.549 122.820 0.013 0.000 2.386 470 A HA 0.150 4.437 4.320 -0.056 0.000 0.248 470 A C -0.060 177.538 177.584 0.024 0.000 1.082 470 A CA -0.154 51.893 52.037 0.017 0.000 0.789 470 A CB 0.359 19.368 19.000 0.015 0.000 1.025 470 A HN 0.188 nan 8.150 nan 0.000 0.490 471 E N 1.244 121.465 120.200 0.036 0.000 2.289 471 E HA 0.359 4.675 4.350 -0.056 0.000 0.278 471 E C 0.364 177.013 176.600 0.082 0.000 1.032 471 E CA 0.207 56.638 56.400 0.052 0.000 0.854 471 E CB 1.043 30.775 29.700 0.053 0.000 1.046 471 E HN 0.750 nan 8.360 nan 0.000 0.409 472 T N -0.596 114.004 114.554 0.076 0.000 2.926 472 T HA 0.810 5.127 4.350 -0.056 0.000 0.289 472 T C -0.308 174.492 174.700 0.166 0.000 1.054 472 T CA -0.900 61.237 62.100 0.061 0.000 1.015 472 T CB 0.903 69.743 68.868 -0.048 0.000 1.167 472 T HN 0.365 nan 8.240 nan 0.000 0.526 473 F N -1.836 118.102 119.950 -0.020 0.000 2.626 473 F HA 0.728 5.220 4.527 -0.058 0.000 0.311 473 F C -0.678 175.108 175.800 -0.023 0.000 1.088 473 F CA -1.211 56.775 58.000 -0.023 0.000 0.949 473 F CB 1.019 40.002 39.000 -0.028 0.000 1.322 473 F HN 0.546 nan 8.300 nan 0.000 0.461 474 T N 3.635 118.250 114.554 0.103 0.000 2.749 474 T HA 0.370 4.687 4.350 -0.056 0.000 0.295 474 T C -0.459 174.260 174.700 0.033 0.000 0.936 474 T CA -0.241 61.859 62.100 -0.001 0.000 1.060 474 T CB 0.777 69.664 68.868 0.032 0.000 0.904 474 T HN 0.666 nan 8.240 nan 0.000 0.500 475 L N 7.901 129.078 121.223 -0.078 0.000 2.360 475 L HA 0.363 4.669 4.340 -0.056 0.000 0.276 475 L C -1.981 174.944 176.870 0.091 0.000 1.121 475 L CA -1.606 53.216 54.840 -0.029 0.000 0.845 475 L CB 0.270 42.277 42.059 -0.088 0.000 1.143 475 L HN 0.343 nan 8.230 nan 0.000 0.452 476 P HA 0.074 nan 4.420 nan 0.000 0.273 476 P C 0.483 177.983 177.300 0.333 0.000 1.250 476 P CA -0.220 62.999 63.100 0.198 0.000 0.793 476 P CB 1.055 32.871 31.700 0.194 0.000 1.011 477 M N -0.423 119.284 119.600 0.178 0.000 3.336 477 M HA -0.316 4.131 4.480 -0.056 0.000 0.148 477 M C 1.036 177.260 176.300 -0.127 0.000 0.684 477 M CA 1.883 57.209 55.300 0.043 0.000 0.646 477 M CB -1.921 30.769 32.600 0.150 0.000 2.001 477 M HN 0.266 nan 8.290 nan 0.000 0.258 478 F N 0.898 120.857 119.950 0.015 0.000 2.664 478 F HA 0.231 4.727 4.527 -0.051 0.000 0.296 478 F C 1.120 176.884 175.800 -0.061 0.000 1.125 478 F CA 0.815 58.779 58.000 -0.061 0.000 1.444 478 F CB 0.105 39.084 39.000 -0.035 0.000 1.114 478 F HN 0.391 nan 8.300 nan 0.000 0.576 479 N N 1.314 120.082 118.700 0.114 0.000 2.738 479 N HA -0.196 4.511 4.740 -0.056 0.000 0.249 479 N C -0.915 174.608 175.510 0.021 0.000 1.047 479 N CA 0.535 53.607 53.050 0.037 0.000 0.707 479 N CB -1.746 36.728 38.487 -0.023 0.000 0.937 479 N HN 0.254 nan 8.380 nan 0.000 0.545 480 L N 0.140 121.382 121.223 0.032 0.000 2.282 480 L HA 0.584 4.890 4.340 -0.056 0.000 0.288 480 L C 0.906 177.712 176.870 -0.107 0.000 1.033 480 L CA -0.788 54.035 54.840 -0.029 0.000 0.807 480 L CB 1.469 43.517 42.059 -0.020 0.000 1.209 480 L HN 0.204 nan 8.230 nan 0.000 0.423 481 A N 6.089 128.839 122.820 -0.117 0.000 2.444 481 A HA 0.492 4.779 4.320 -0.056 0.000 0.273 481 A C -0.190 177.265 177.584 -0.215 0.000 1.136 481 A CA -0.181 51.758 52.037 -0.163 0.000 0.799 481 A CB -0.387 18.549 19.000 -0.107 0.000 1.081 481 A HN 0.693 nan 8.150 nan 0.000 0.509 482 I N 1.107 121.441 120.570 -0.392 0.000 2.509 482 I HA 0.646 4.783 4.170 -0.056 0.000 0.293 482 I C -2.660 173.222 176.117 -0.391 0.000 1.020 482 I CA -2.897 58.169 61.300 -0.390 0.000 1.088 482 I CB 2.649 40.369 38.000 -0.467 0.000 1.267 482 I HN 0.333 nan 8.210 nan 0.000 0.430 483 P HA 0.064 nan 4.420 nan 0.000 0.272 483 P C 0.647 177.980 177.300 0.055 0.000 1.223 483 P CA -0.012 63.062 63.100 -0.043 0.000 0.784 483 P CB 1.002 32.692 31.700 -0.016 0.000 0.923 484 T N -1.495 113.154 114.554 0.158 0.000 2.985 484 T HA -0.005 4.311 4.350 -0.056 0.000 0.266 484 T C 0.516 175.284 174.700 0.113 0.000 1.076 484 T CA 0.502 62.740 62.100 0.230 0.000 1.135 484 T CB -0.279 68.690 68.868 0.168 0.000 0.890 484 T HN 0.708 nan 8.240 nan 0.000 0.480 485 E N -0.279 119.960 120.200 0.065 0.000 2.388 485 E HA 0.593 4.910 4.350 -0.056 0.000 0.281 485 E C -1.983 174.627 176.600 0.016 0.000 1.046 485 E CA -1.119 55.302 56.400 0.035 0.000 0.825 485 E CB 0.943 30.659 29.700 0.027 0.000 1.243 485 E HN 0.195 nan 8.360 nan 0.000 0.438 486 L N 1.120 122.346 121.223 0.005 0.000 2.409 486 L HA 0.547 4.854 4.340 -0.056 0.000 0.262 486 L C -2.509 174.355 176.870 -0.010 0.000 0.992 486 L CA -2.409 52.428 54.840 -0.006 0.000 0.817 486 L CB 2.542 44.592 42.059 -0.014 0.000 1.350 486 L HN 0.481 nan 8.230 nan 0.000 0.411 487 P HA 0.150 nan 4.420 nan 0.000 0.267 487 P C 0.686 177.974 177.300 -0.019 0.000 1.205 487 P CA 0.590 63.680 63.100 -0.016 0.000 0.765 487 P CB 0.818 32.507 31.700 -0.018 0.000 0.828 488 G N 1.514 110.304 108.800 -0.018 0.000 2.212 488 G HA2 -0.225 3.701 3.960 -0.056 0.000 0.266 488 G HA3 -0.225 3.701 3.960 -0.056 0.000 0.266 488 G C 0.117 175.004 174.900 -0.021 0.000 0.978 488 G CA 0.166 45.253 45.100 -0.021 0.000 0.632 488 G HN 0.528 nan 8.290 nan 0.000 0.537 489 V N 0.808 120.712 119.914 -0.018 0.000 2.547 489 V HA 0.543 4.630 4.120 -0.056 0.000 0.299 489 V C 0.312 176.400 176.094 -0.011 0.000 1.040 489 V CA -0.619 61.671 62.300 -0.017 0.000 0.913 489 V CB 1.840 33.652 31.823 -0.017 0.000 0.992 489 V HN 0.330 nan 8.190 nan 0.000 0.449 490 D N 2.645 123.039 120.400 -0.011 0.000 2.417 490 D HA 0.077 4.684 4.640 -0.056 0.000 0.250 490 D C 1.226 177.527 176.300 0.001 0.000 1.166 490 D CA 0.430 54.426 54.000 -0.006 0.000 0.881 490 D CB 1.510 42.306 40.800 -0.007 0.000 1.164 490 D HN 0.620 nan 8.370 nan 0.000 0.467 491 T N 3.450 118.008 114.554 0.006 0.000 2.867 491 T HA -0.148 4.169 4.350 -0.056 0.000 0.268 491 T C 1.703 176.417 174.700 0.023 0.000 1.057 491 T CA 0.903 63.013 62.100 0.017 0.000 1.136 491 T CB -0.082 68.797 68.868 0.018 0.000 0.874 491 T HN 0.469 nan 8.240 nan 0.000 0.466 492 K N 1.203 121.613 120.400 0.016 0.000 2.032 492 K HA -0.151 4.135 4.320 -0.056 0.000 0.209 492 K C 2.166 178.779 176.600 0.023 0.000 1.048 492 K CA 1.648 57.947 56.287 0.019 0.000 0.927 492 K CB -0.323 32.185 32.500 0.012 0.000 0.712 492 K HN 0.478 nan 8.250 nan 0.000 0.441 493 I N -0.871 119.709 120.570 0.016 0.000 2.830 493 I HA -0.116 4.021 4.170 -0.056 0.000 0.263 493 I C 1.748 177.877 176.117 0.020 0.000 1.230 493 I CA 0.963 62.274 61.300 0.019 0.000 1.480 493 I CB -0.320 37.684 38.000 0.008 0.000 1.095 493 I HN 0.042 nan 8.210 nan 0.000 0.455 494 L N 0.598 121.831 121.223 0.017 0.000 2.081 494 L HA -0.171 4.136 4.340 -0.056 0.000 0.212 494 L C 0.632 177.500 176.870 -0.003 0.000 1.080 494 L CA 1.453 56.298 54.840 0.008 0.000 0.754 494 L CB -0.616 41.455 42.059 0.019 0.000 0.893 494 L HN 0.407 nan 8.230 nan 0.000 0.433 495 D N -0.569 119.846 120.400 0.023 0.000 2.392 495 D HA 0.133 4.740 4.640 -0.056 0.000 0.228 495 D C -1.435 174.845 176.300 -0.033 0.000 1.074 495 D CA -2.079 51.920 54.000 -0.002 0.000 0.838 495 D CB 1.371 42.233 40.800 0.104 0.000 1.067 495 D HN -0.158 nan 8.370 nan 0.000 0.511 496 P HA -0.212 nan 4.420 nan 0.000 0.218 496 P C 0.959 178.288 177.300 0.048 0.000 1.146 496 P CA 0.953 64.074 63.100 0.035 0.000 0.813 496 P CB 0.278 32.057 31.700 0.131 0.000 0.778 497 R N -0.560 119.771 120.500 -0.282 0.000 2.189 497 R HA -0.031 4.275 4.340 -0.056 0.000 0.223 497 R C 1.990 178.369 176.300 0.131 0.000 1.092 497 R CA 0.890 56.914 56.100 -0.126 0.000 0.989 497 R CB -0.584 29.525 30.300 -0.317 0.000 0.876 497 R HN 0.248 nan 8.270 nan 0.000 0.457 498 N N 0.042 118.787 118.700 0.075 0.000 2.396 498 N HA -0.102 4.604 4.740 -0.056 0.000 0.180 498 N C 1.571 177.138 175.510 0.095 0.000 1.028 498 N CA 1.686 54.782 53.050 0.078 0.000 0.893 498 N CB -0.231 38.281 38.487 0.041 0.000 0.967 498 N HN 0.341 nan 8.380 nan 0.000 0.440 499 T N -2.952 111.668 114.554 0.109 0.000 3.148 499 T HA 0.066 4.383 4.350 -0.056 0.000 0.253 499 T C 0.562 175.191 174.700 -0.118 0.000 1.134 499 T CA 0.212 62.306 62.100 -0.011 0.000 1.051 499 T CB -0.262 68.567 68.868 -0.064 0.000 0.959 499 T HN 0.011 nan 8.240 nan 0.000 0.525 500 Y N -0.159 120.210 120.300 0.115 0.000 2.545 500 Y HA 0.677 5.195 4.550 -0.054 0.000 0.324 500 Y C 1.770 177.726 175.900 0.095 0.000 1.220 500 Y CA -0.885 57.291 58.100 0.128 0.000 1.290 500 Y CB 1.010 39.582 38.460 0.187 0.000 1.355 500 Y HN -0.029 nan 8.280 nan 0.000 0.516 501 A N 0.435 123.414 122.820 0.265 0.000 2.014 501 A HA 0.105 4.392 4.320 -0.056 0.000 0.218 501 A C 0.505 178.181 177.584 0.154 0.000 1.163 501 A CA 1.438 53.573 52.037 0.162 0.000 0.652 501 A CB -0.505 18.575 19.000 0.133 0.000 0.808 501 A HN 0.579 nan 8.150 nan 0.000 0.449 502 S N -3.637 112.181 115.700 0.197 0.000 2.547 502 S HA 0.511 4.948 4.470 -0.056 0.000 0.270 502 S C -2.957 171.746 174.600 0.171 0.000 1.150 502 S CA -0.852 57.437 58.200 0.148 0.000 0.850 502 S CB 1.297 64.563 63.200 0.109 0.000 1.118 502 S HN -0.113 nan 8.310 nan 0.000 0.461 503 P HA 0.035 nan 4.420 nan 0.000 0.225 503 P C 1.176 178.600 177.300 0.208 0.000 1.148 503 P CA 0.605 63.801 63.100 0.160 0.000 0.779 503 P CB 0.181 31.934 31.700 0.089 0.000 0.780 504 E N -0.121 120.160 120.200 0.135 0.000 2.152 504 E HA -0.147 4.169 4.350 -0.056 0.000 0.192 504 E C 1.830 178.464 176.600 0.056 0.000 0.983 504 E CA 1.080 57.540 56.400 0.101 0.000 0.818 504 E CB -0.095 29.650 29.700 0.074 0.000 0.758 504 E HN 0.384 nan 8.360 nan 0.000 0.467 505 Q N -1.106 118.724 119.800 0.050 0.000 2.119 505 Q HA -0.156 4.150 4.340 -0.056 0.000 0.201 505 Q C 1.915 177.753 176.000 -0.270 0.000 0.972 505 Q CA 1.302 57.095 55.803 -0.017 0.000 0.847 505 Q CB -0.280 28.534 28.738 0.126 0.000 0.903 505 Q HN 0.323 nan 8.270 nan 0.000 0.433 506 W N 1.859 122.819 121.300 -0.567 0.000 2.381 506 W HA -0.213 4.407 4.660 -0.067 0.000 0.301 506 W C 2.265 178.621 176.519 -0.273 0.000 1.205 506 W CA 1.581 58.477 57.345 -0.749 0.000 1.285 506 W CB -0.021 29.150 29.460 -0.482 0.000 1.133 506 W HN 0.093 nan 8.180 nan 0.000 0.521 507 Q N 1.040 120.801 119.800 -0.065 0.000 2.096 507 Q HA -0.260 4.047 4.340 -0.056 0.000 0.204 507 Q C 1.984 177.819 176.000 -0.274 0.000 0.982 507 Q CA 2.636 58.335 55.803 -0.174 0.000 0.850 507 Q CB -0.546 28.242 28.738 0.083 0.000 0.901 507 Q HN 0.497 nan 8.270 nan 0.000 0.422 508 E N -0.091 120.004 120.200 -0.175 0.000 2.070 508 E HA -0.225 4.092 4.350 -0.056 0.000 0.197 508 E C 1.990 178.504 176.600 -0.144 0.000 1.004 508 E CA 1.589 57.919 56.400 -0.116 0.000 0.805 508 E CB -0.074 29.594 29.700 -0.054 0.000 0.744 508 E HN 0.380 nan 8.360 nan 0.000 0.451 509 K N 0.320 120.592 120.400 -0.213 0.000 2.057 509 K HA -0.051 4.236 4.320 -0.056 0.000 0.206 509 K C 2.228 178.686 176.600 -0.237 0.000 1.050 509 K CA 0.949 57.154 56.287 -0.138 0.000 0.935 509 K CB -0.110 32.338 32.500 -0.086 0.000 0.715 509 K HN 0.041 nan 8.250 nan 0.000 0.439 510 A N 1.998 124.479 122.820 -0.565 0.000 1.972 510 A HA -0.207 4.079 4.320 -0.056 0.000 0.219 510 A C 1.921 179.376 177.584 -0.215 0.000 1.169 510 A CA 1.448 53.188 52.037 -0.496 0.000 0.635 510 A CB -0.321 18.004 19.000 -1.124 0.000 0.810 510 A HN 0.303 nan 8.150 nan 0.000 0.446 511 E N -0.943 119.127 120.200 -0.216 0.000 2.072 511 E HA -0.114 4.203 4.350 -0.056 0.000 0.191 511 E C 2.074 178.628 176.600 -0.078 0.000 0.985 511 E CA 1.522 57.845 56.400 -0.129 0.000 0.801 511 E CB -0.302 29.339 29.700 -0.098 0.000 0.750 511 E HN 0.586 nan 8.360 nan 0.000 0.452 512 T N 1.839 116.363 114.554 -0.049 0.000 2.708 512 T HA -0.147 4.170 4.350 -0.056 0.000 0.266 512 T C 1.855 176.529 174.700 -0.045 0.000 1.037 512 T CA 0.867 62.969 62.100 0.003 0.000 1.146 512 T CB -0.242 68.681 68.868 0.091 0.000 0.865 512 T HN 0.023 nan 8.240 nan 0.000 0.435 513 L N 1.329 122.475 121.223 -0.129 0.000 2.093 513 L HA 0.154 4.461 4.340 -0.056 0.000 0.208 513 L C 2.535 179.466 176.870 0.101 0.000 1.085 513 L CA 1.625 56.339 54.840 -0.210 0.000 0.755 513 L CB -1.001 40.895 42.059 -0.272 0.000 0.904 513 L HN 0.216 nan 8.230 nan 0.000 0.435 514 A N -0.576 122.248 122.820 0.006 0.000 1.902 514 A HA -0.219 4.068 4.320 -0.056 0.000 0.217 514 A C 2.307 179.872 177.584 -0.030 0.000 1.181 514 A CA 1.858 53.806 52.037 -0.149 0.000 0.623 514 A CB -0.457 18.333 19.000 -0.349 0.000 0.818 514 A HN 0.502 nan 8.150 nan 0.000 0.443 515 K N -0.313 120.075 120.400 -0.020 0.000 2.148 515 K HA 0.028 4.315 4.320 -0.056 0.000 0.204 515 K C 1.777 178.392 176.600 0.025 0.000 1.050 515 K CA 1.058 57.343 56.287 -0.003 0.000 0.942 515 K CB -0.327 32.170 32.500 -0.004 0.000 0.724 515 K HN 0.458 nan 8.250 nan 0.000 0.446 516 L N -0.313 120.948 121.223 0.062 0.000 2.017 516 L HA -0.168 4.139 4.340 -0.056 0.000 0.208 516 L C 2.208 179.019 176.870 -0.099 0.000 1.073 516 L CA 1.318 56.205 54.840 0.077 0.000 0.745 516 L CB -0.430 41.746 42.059 0.196 0.000 0.894 516 L HN 0.076 nan 8.230 nan 0.000 0.432 517 F N 0.203 120.102 119.950 -0.085 0.000 2.102 517 F HA -0.241 4.260 4.527 -0.044 0.000 0.298 517 F C 2.406 178.123 175.800 -0.138 0.000 1.105 517 F CA 1.607 59.501 58.000 -0.177 0.000 1.239 517 F CB -0.313 38.701 39.000 0.024 0.000 0.991 517 F HN -0.082 nan 8.300 nan 0.000 0.474 518 I N -0.267 120.384 120.570 0.135 0.000 2.163 518 I HA -0.325 3.812 4.170 -0.056 0.000 0.243 518 I C 2.022 178.166 176.117 0.046 0.000 1.085 518 I CA 1.440 62.797 61.300 0.095 0.000 1.347 518 I CB -0.506 37.508 38.000 0.023 0.000 1.044 518 I HN 0.092 nan 8.210 nan 0.000 0.408 519 D N 0.469 120.850 120.400 -0.030 0.000 2.117 519 D HA -0.201 4.405 4.640 -0.056 0.000 0.197 519 D C 1.922 178.146 176.300 -0.128 0.000 0.987 519 D CA 1.121 55.084 54.000 -0.062 0.000 0.829 519 D CB -0.544 40.222 40.800 -0.057 0.000 0.961 519 D HN 0.370 nan 8.370 nan 0.000 0.460 520 N N -0.175 118.360 118.700 -0.276 0.000 2.188 520 N HA -0.166 4.541 4.740 -0.056 0.000 0.184 520 N C 1.706 177.093 175.510 -0.204 0.000 1.018 520 N CA 0.500 53.315 53.050 -0.392 0.000 0.858 520 N CB -0.200 37.666 38.487 -1.036 0.000 0.989 520 N HN 0.093 nan 8.380 nan 0.000 0.426 521 F N 1.606 121.447 119.950 -0.182 0.000 2.558 521 F HA -0.046 4.460 4.527 -0.036 0.000 0.298 521 F C 1.940 177.762 175.800 0.037 0.000 1.119 521 F CA 0.523 58.533 58.000 0.016 0.000 1.451 521 F CB -0.165 38.838 39.000 0.006 0.000 1.091 521 F HN 0.024 nan 8.300 nan 0.000 0.563 522 D N 1.120 121.524 120.400 0.006 0.000 2.158 522 D HA -0.282 4.325 4.640 -0.056 0.000 0.197 522 D C 2.038 178.231 176.300 -0.179 0.000 0.995 522 D CA 1.849 55.827 54.000 -0.037 0.000 0.846 522 D CB -0.180 40.600 40.800 -0.032 0.000 0.941 522 D HN 0.489 nan 8.370 nan 0.000 0.456 523 K N -1.152 119.042 120.400 -0.344 0.000 2.360 523 K HA -0.175 4.112 4.320 -0.056 0.000 0.201 523 K C 1.271 177.558 176.600 -0.522 0.000 1.046 523 K CA 1.113 57.139 56.287 -0.434 0.000 0.945 523 K CB -0.446 31.736 32.500 -0.529 0.000 0.750 523 K HN 0.282 nan 8.250 nan 0.000 0.464 524 Y N 1.813 121.864 120.300 -0.416 0.000 2.500 524 Y HA 0.027 4.543 4.550 -0.056 0.000 0.270 524 Y C 2.027 177.767 175.900 -0.268 0.000 1.134 524 Y CA 0.766 58.593 58.100 -0.454 0.000 1.293 524 Y CB 0.094 37.979 38.460 -0.958 0.000 1.063 524 Y HN 0.231 nan 8.280 nan 0.000 0.534 525 T N -2.170 112.345 114.554 -0.065 0.000 3.361 525 T HA -0.089 4.228 4.350 -0.056 0.000 0.251 525 T C 1.051 175.761 174.700 0.017 0.000 1.131 525 T CA 0.551 62.678 62.100 0.045 0.000 1.001 525 T CB -0.491 68.434 68.868 0.095 0.000 1.003 525 T HN 0.480 nan 8.240 nan 0.000 0.558 526 D N 1.332 121.723 120.400 -0.016 0.000 2.347 526 D HA -0.060 4.547 4.640 -0.056 0.000 0.215 526 D C 0.835 177.130 176.300 -0.008 0.000 0.976 526 D CA 0.345 54.335 54.000 -0.017 0.000 0.884 526 D CB -0.281 40.498 40.800 -0.034 0.000 0.915 526 D HN 0.585 nan 8.370 nan 0.000 0.526 527 T N -3.294 111.262 114.554 0.004 0.000 2.932 527 T HA 0.411 4.728 4.350 -0.056 0.000 0.289 527 T C -2.234 172.483 174.700 0.028 0.000 1.039 527 T CA -1.824 60.279 62.100 0.005 0.000 1.024 527 T CB 2.377 71.242 68.868 -0.004 0.000 1.090 527 T HN -0.391 nan 8.240 nan 0.000 0.496 528 P HA -0.025 nan 4.420 nan 0.000 0.215 528 P C 1.672 179.001 177.300 0.048 0.000 1.153 528 P CA 1.427 64.546 63.100 0.031 0.000 0.853 528 P CB -0.204 31.507 31.700 0.018 0.000 0.788 529 A N -0.276 122.572 122.820 0.046 0.000 1.898 529 A HA -0.058 4.228 4.320 -0.056 0.000 0.216 529 A C 2.459 180.112 177.584 0.114 0.000 1.181 529 A CA 1.988 54.063 52.037 0.064 0.000 0.620 529 A CB -1.818 17.210 19.000 0.047 0.000 0.819 529 A HN 0.284 nan 8.150 nan 0.000 0.442 530 G N -0.802 108.072 108.800 0.123 0.000 2.448 530 G HA2 0.101 4.027 3.960 -0.056 0.000 0.218 530 G HA3 0.101 4.027 3.960 -0.056 0.000 0.218 530 G C 1.619 176.685 174.900 0.278 0.000 1.135 530 G CA 1.173 46.399 45.100 0.210 0.000 0.784 530 G HN 0.749 nan 8.290 nan 0.000 0.543 531 A N 1.005 123.925 122.820 0.166 0.000 1.969 531 A HA 0.391 4.678 4.320 -0.056 0.000 0.218 531 A C 2.716 180.380 177.584 0.134 0.000 1.169 531 A CA 1.900 54.025 52.037 0.146 0.000 0.635 531 A CB -0.499 18.552 19.000 0.084 0.000 0.810 531 A HN 0.624 nan 8.150 nan 0.000 0.445 532 A N -0.276 122.613 122.820 0.114 0.000 1.968 532 A HA 0.097 4.384 4.320 -0.056 0.000 0.217 532 A C 2.006 179.637 177.584 0.079 0.000 1.169 532 A CA 1.119 53.202 52.037 0.077 0.000 0.638 532 A CB -0.494 18.541 19.000 0.058 0.000 0.812 532 A HN 0.447 nan 8.150 nan 0.000 0.446 533 L N -0.104 121.207 121.223 0.146 0.000 2.362 533 L HA -0.118 4.189 4.340 -0.056 0.000 0.219 533 L C 2.238 179.106 176.870 -0.003 0.000 1.134 533 L CA 0.383 55.294 54.840 0.118 0.000 0.807 533 L CB -0.455 41.758 42.059 0.256 0.000 0.927 533 L HN 0.226 nan 8.230 nan 0.000 0.447 534 V N 0.336 120.292 119.914 0.070 0.000 2.469 534 V HA -0.330 3.757 4.120 -0.056 0.000 0.251 534 V C 2.774 178.756 176.094 -0.186 0.000 1.064 534 V CA 1.799 64.084 62.300 -0.025 0.000 1.066 534 V CB -0.987 30.898 31.823 0.104 0.000 0.667 534 V HN 0.534 nan 8.190 nan 0.000 0.461 535 A N -0.073 122.674 122.820 -0.122 0.000 2.019 535 A HA -0.034 4.253 4.320 -0.056 0.000 0.219 535 A C 2.322 179.773 177.584 -0.222 0.000 1.164 535 A CA 1.823 53.776 52.037 -0.141 0.000 0.644 535 A CB -0.506 18.448 19.000 -0.076 0.000 0.805 535 A HN 0.597 nan 8.150 nan 0.000 0.449 536 A N -0.495 122.154 122.820 -0.284 0.000 2.123 536 A HA 0.428 4.715 4.320 -0.056 0.000 0.214 536 A C 1.535 178.723 177.584 -0.661 0.000 1.152 536 A CA 0.945 52.783 52.037 -0.332 0.000 0.728 536 A CB -0.773 18.118 19.000 -0.182 0.000 0.814 536 A HN 0.662 nan 8.150 nan 0.000 0.464 537 G N -0.030 108.066 108.800 -1.173 0.000 2.563 537 G HA2 0.462 4.389 3.960 -0.056 0.000 0.283 537 G HA3 0.462 4.389 3.960 -0.056 0.000 0.283 537 G C -2.482 171.938 174.900 -0.800 0.000 1.309 537 G CA -1.280 42.846 45.100 -1.623 0.000 1.022 537 G HN 0.186 nan 8.290 nan 0.000 0.501 538 P HA 0.226 nan 4.420 nan 0.000 0.270 538 P C -1.045 175.950 177.300 -0.508 0.000 1.223 538 P CA 0.067 62.670 63.100 -0.830 0.000 0.785 538 P CB 0.884 31.688 31.700 -1.495 0.000 0.923 539 K N 2.029 122.199 120.400 -0.384 0.000 2.507 539 K HA 0.427 4.714 4.320 -0.056 0.000 0.251 539 K C 0.201 176.691 176.600 -0.183 0.000 0.943 539 K CA -0.820 55.325 56.287 -0.237 0.000 0.794 539 K CB 1.897 34.292 32.500 -0.175 0.000 1.188 539 K HN 0.423 nan 8.250 nan 0.000 0.428 540 L N 0.000 121.137 121.223 -0.143 0.000 2.949 540 L HA 0.000 4.307 4.340 -0.056 0.000 0.249 540 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 540 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502