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 1k3d_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 3.931 3.960 -0.048 0.000 0.244 6 G C 0.000 174.566 174.900 -0.556 0.000 0.946 6 G CA 0.000 44.818 45.100 -0.470 0.000 0.502 7 L N 0.543 121.348 121.223 -0.697 0.000 2.365 7 L HA 0.922 5.233 4.340 -0.048 0.000 0.267 7 L C 0.915 177.654 176.870 -0.219 0.000 1.033 7 L CA -0.294 54.301 54.840 -0.408 0.000 0.802 7 L CB 2.117 43.951 42.059 -0.375 0.000 1.267 7 L HN 0.968 nan 8.230 nan 0.000 0.457 8 T N -2.600 111.861 114.554 -0.155 0.000 2.900 8 T HA 0.445 4.766 4.350 -0.048 0.000 0.303 8 T C -2.313 172.327 174.700 -0.101 0.000 1.142 8 T CA -1.430 60.602 62.100 -0.112 0.000 1.007 8 T CB 1.707 70.516 68.868 -0.098 0.000 1.156 8 T HN 0.450 nan 8.240 nan 0.000 0.490 9 P HA -0.148 nan 4.420 nan 0.000 0.222 9 P C 1.118 178.363 177.300 -0.091 0.000 1.142 9 P CA 1.032 64.086 63.100 -0.076 0.000 0.788 9 P CB 0.267 31.931 31.700 -0.061 0.000 0.767 10 Q N 0.281 120.021 119.800 -0.099 0.000 2.137 10 Q HA -0.079 4.232 4.340 -0.048 0.000 0.198 10 Q C 2.130 178.031 176.000 -0.166 0.000 0.960 10 Q CA 1.174 56.910 55.803 -0.111 0.000 0.847 10 Q CB -0.270 28.414 28.738 -0.090 0.000 0.915 10 Q HN 0.488 nan 8.270 nan 0.000 0.448 11 E N 0.082 120.168 120.200 -0.190 0.000 2.204 11 E HA -0.101 4.220 4.350 -0.048 0.000 0.194 11 E C 1.863 178.145 176.600 -0.532 0.000 0.989 11 E CA 0.351 56.574 56.400 -0.296 0.000 0.824 11 E CB 0.190 29.764 29.700 -0.211 0.000 0.756 11 E HN 0.176 nan 8.360 nan 0.000 0.477 12 L N 0.834 121.859 121.223 -0.330 0.000 2.131 12 L HA -0.098 4.214 4.340 -0.048 0.000 0.206 12 L C 2.037 178.771 176.870 -0.227 0.000 1.087 12 L CA 1.437 56.121 54.840 -0.260 0.000 0.767 12 L CB -0.814 41.212 42.059 -0.055 0.000 0.917 12 L HN 0.167 nan 8.230 nan 0.000 0.441 13 E N 0.088 120.182 120.200 -0.177 0.000 2.267 13 E HA -0.180 4.141 4.350 -0.048 0.000 0.197 13 E C 2.152 178.679 176.600 -0.122 0.000 0.998 13 E CA 0.985 57.318 56.400 -0.113 0.000 0.830 13 E CB 0.058 29.705 29.700 -0.089 0.000 0.751 13 E HN 0.450 nan 8.360 nan 0.000 0.491 14 A N 0.503 123.181 122.820 -0.236 0.000 1.968 14 A HA -0.146 4.145 4.320 -0.048 0.000 0.217 14 A C 1.426 178.985 177.584 -0.043 0.000 1.169 14 A CA 0.904 52.830 52.037 -0.184 0.000 0.638 14 A CB -0.417 18.414 19.000 -0.281 0.000 0.812 14 A HN 0.225 nan 8.150 nan 0.000 0.446 15 Y N -0.804 119.489 120.300 -0.011 0.000 2.561 15 Y HA 0.296 4.818 4.550 -0.047 0.000 0.291 15 Y C 1.952 177.842 175.900 -0.017 0.000 1.141 15 Y CA 0.004 58.098 58.100 -0.009 0.000 1.303 15 Y CB -0.627 37.826 38.460 -0.011 0.000 1.015 15 Y HN 0.452 nan 8.280 nan 0.000 0.547 16 G N -0.003 108.855 108.800 0.096 0.000 2.148 16 G HA2 -0.232 3.699 3.960 -0.048 0.000 0.203 16 G HA3 -0.232 3.699 3.960 -0.048 0.000 0.203 16 G C -0.032 174.880 174.900 0.020 0.000 0.993 16 G CA -0.218 44.906 45.100 0.039 0.000 0.661 16 G HN 0.244 nan 8.290 nan 0.000 0.518 17 I N 2.471 123.061 120.570 0.032 0.000 2.331 17 I HA 0.524 4.665 4.170 -0.048 0.000 0.292 17 I C 0.854 176.964 176.117 -0.013 0.000 0.998 17 I CA -0.191 61.118 61.300 0.014 0.000 1.267 17 I CB 1.642 39.667 38.000 0.043 0.000 1.386 17 I HN 0.327 nan 8.210 nan 0.000 0.476 18 S N 2.479 118.168 115.700 -0.018 0.000 2.726 18 S HA 0.448 4.889 4.470 -0.048 0.000 0.308 18 S C -0.298 174.287 174.600 -0.026 0.000 1.115 18 S CA -0.742 57.442 58.200 -0.025 0.000 0.965 18 S CB 1.637 64.823 63.200 -0.024 0.000 1.145 18 S HN 0.672 nan 8.310 nan 0.000 0.532 19 D N -0.181 120.202 120.400 -0.028 0.000 2.692 19 D HA -0.106 4.505 4.640 -0.048 0.000 0.233 19 D C -0.436 175.846 176.300 -0.030 0.000 1.172 19 D CA 0.628 54.611 54.000 -0.027 0.000 0.636 19 D CB -1.692 39.094 40.800 -0.023 0.000 1.028 19 D HN 0.512 nan 8.370 nan 0.000 0.419 20 V N -0.014 119.880 119.914 -0.034 0.000 2.450 20 V HA 0.265 4.356 4.120 -0.048 0.000 0.281 20 V C 2.212 178.281 176.094 -0.043 0.000 1.019 20 V CA 1.026 63.303 62.300 -0.039 0.000 1.062 20 V CB 0.242 32.041 31.823 -0.041 0.000 0.979 20 V HN 0.622 nan 8.190 nan 0.000 0.477 21 H N 2.730 121.772 119.070 -0.045 0.000 2.333 21 H HA 0.066 4.593 4.556 -0.048 0.000 0.302 21 H C 0.854 176.148 175.328 -0.056 0.000 1.075 21 H CA 1.463 57.483 56.048 -0.046 0.000 1.348 21 H CB 0.153 29.890 29.762 -0.042 0.000 1.393 21 H HN 0.730 nan 8.280 nan 0.000 0.509 22 D N -1.649 118.704 120.400 -0.077 0.000 2.977 22 D HA 0.386 4.997 4.640 -0.048 0.000 0.220 22 D C -1.469 174.755 176.300 -0.127 0.000 1.267 22 D CA -0.484 53.460 54.000 -0.093 0.000 0.884 22 D CB 1.102 41.842 40.800 -0.099 0.000 1.667 22 D HN 0.406 nan 8.370 nan 0.000 0.536 23 I N 2.950 123.459 120.570 -0.101 0.000 2.354 23 I HA 0.345 4.486 4.170 -0.048 0.000 0.292 23 I C -0.210 175.855 176.117 -0.086 0.000 0.989 23 I CA -1.111 60.133 61.300 -0.093 0.000 1.188 23 I CB 1.960 39.937 38.000 -0.038 0.000 1.342 23 I HN 0.164 nan 8.210 nan 0.000 0.457 24 V N 7.019 126.847 119.914 -0.144 0.000 2.240 24 V HA 0.123 4.215 4.120 -0.048 0.000 0.265 24 V C -0.416 175.729 176.094 0.085 0.000 1.073 24 V CA -0.646 61.609 62.300 -0.075 0.000 0.857 24 V CB -0.086 31.595 31.823 -0.237 0.000 1.114 24 V HN 0.459 nan 8.190 nan 0.000 0.469 25 Y N 4.315 124.597 120.300 -0.029 0.000 2.436 25 Y HA 0.213 4.734 4.550 -0.048 0.000 0.336 25 Y C 1.258 177.144 175.900 -0.023 0.000 1.049 25 Y CA -0.414 57.672 58.100 -0.023 0.000 1.294 25 Y CB 0.066 38.504 38.460 -0.037 0.000 1.179 25 Y HN 0.760 nan 8.280 nan 0.000 0.520 26 N N 5.923 124.310 118.700 -0.522 0.000 2.669 26 N HA -0.178 4.534 4.740 -0.048 0.000 0.266 26 N C -2.564 172.811 175.510 -0.224 0.000 1.024 26 N CA 0.182 52.951 53.050 -0.468 0.000 0.766 26 N CB -0.524 37.542 38.487 -0.702 0.000 0.898 26 N HN 0.462 nan 8.380 nan 0.000 0.548 27 P HA -0.011 nan 4.420 nan 0.000 0.266 27 P C 0.289 177.506 177.300 -0.140 0.000 1.195 27 P CA 0.124 63.195 63.100 -0.048 0.000 0.768 27 P CB 0.707 32.443 31.700 0.060 0.000 0.838 28 S N 2.431 118.075 115.700 -0.094 0.000 2.624 28 S HA 0.095 4.536 4.470 -0.048 0.000 0.263 28 S C 1.033 175.554 174.600 -0.132 0.000 1.287 28 S CA -0.232 57.897 58.200 -0.118 0.000 0.990 28 S CB 0.012 63.203 63.200 -0.015 0.000 0.950 28 S HN 0.337 nan 8.310 nan 0.000 0.561 29 Y N 0.755 121.047 120.300 -0.012 0.000 2.224 29 Y HA -0.094 4.428 4.550 -0.048 0.000 0.289 29 Y C 2.203 178.094 175.900 -0.015 0.000 1.146 29 Y CA 1.703 59.776 58.100 -0.045 0.000 1.182 29 Y CB -0.665 37.801 38.460 0.010 0.000 0.983 29 Y HN 0.642 nan 8.280 nan 0.000 0.524 30 D N -0.472 120.023 120.400 0.157 0.000 2.097 30 D HA -0.160 4.451 4.640 -0.048 0.000 0.195 30 D C 2.226 178.621 176.300 0.158 0.000 0.989 30 D CA 1.004 55.081 54.000 0.130 0.000 0.827 30 D CB -0.587 40.264 40.800 0.086 0.000 0.966 30 D HN 0.237 nan 8.370 nan 0.000 0.456 31 L N 0.615 121.901 121.223 0.104 0.000 2.017 31 L HA -0.083 4.229 4.340 -0.048 0.000 0.208 31 L C 2.155 179.089 176.870 0.107 0.000 1.073 31 L CA 1.365 56.268 54.840 0.105 0.000 0.745 31 L CB -0.611 41.500 42.059 0.087 0.000 0.894 31 L HN 0.022 nan 8.230 nan 0.000 0.432 32 L N -1.708 119.545 121.223 0.050 0.000 2.079 32 L HA -0.275 4.036 4.340 -0.048 0.000 0.210 32 L C 2.529 179.430 176.870 0.051 0.000 1.081 32 L CA 1.689 56.517 54.840 -0.020 0.000 0.752 32 L CB -0.829 41.109 42.059 -0.203 0.000 0.896 32 L HN 0.369 nan 8.230 nan 0.000 0.433 33 Y N 0.670 120.958 120.300 -0.020 0.000 2.181 33 Y HA -0.321 4.200 4.550 -0.048 0.000 0.288 33 Y C 2.825 178.755 175.900 0.050 0.000 1.146 33 Y CA 2.049 60.165 58.100 0.028 0.000 1.164 33 Y CB -0.203 38.284 38.460 0.044 0.000 0.982 33 Y HN 0.204 nan 8.280 nan 0.000 0.515 34 Q N -0.119 119.754 119.800 0.121 0.000 2.079 34 Q HA -0.178 4.134 4.340 -0.048 0.000 0.200 34 Q C 1.911 177.924 176.000 0.022 0.000 0.974 34 Q CA 1.577 57.410 55.803 0.050 0.000 0.840 34 Q CB -0.091 28.718 28.738 0.118 0.000 0.898 34 Q HN 0.499 nan 8.270 nan 0.000 0.430 35 E N 0.736 120.975 120.200 0.064 0.000 2.110 35 E HA -0.187 4.135 4.350 -0.048 0.000 0.193 35 E C 1.765 178.404 176.600 0.065 0.000 0.988 35 E CA 1.273 57.729 56.400 0.093 0.000 0.804 35 E CB 0.037 29.816 29.700 0.132 0.000 0.745 35 E HN 0.550 nan 8.360 nan 0.000 0.458 36 E N 0.093 120.312 120.200 0.032 0.000 2.158 36 E HA -0.080 4.242 4.350 -0.048 0.000 0.191 36 E C 1.459 178.054 176.600 -0.009 0.000 0.982 36 E CA 0.285 56.717 56.400 0.052 0.000 0.823 36 E CB 0.174 29.922 29.700 0.080 0.000 0.766 36 E HN 0.027 nan 8.360 nan 0.000 0.468 37 L N 1.207 122.371 121.223 -0.098 0.000 2.591 37 L HA 0.055 4.366 4.340 -0.048 0.000 0.228 37 L C 0.340 177.182 176.870 -0.048 0.000 1.133 37 L CA 0.474 55.241 54.840 -0.122 0.000 0.880 37 L CB -0.548 41.348 42.059 -0.273 0.000 1.033 37 L HN -0.008 nan 8.230 nan 0.000 0.450 38 D N 1.807 122.204 120.400 -0.005 0.000 2.426 38 D HA -0.044 4.567 4.640 -0.048 0.000 0.261 38 D C -1.220 175.093 176.300 0.020 0.000 1.245 38 D CA -1.182 52.831 54.000 0.021 0.000 0.917 38 D CB 1.079 41.909 40.800 0.051 0.000 1.123 38 D HN 0.114 nan 8.370 nan 0.000 0.508 39 P HA -0.151 nan 4.420 nan 0.000 0.226 39 P C 0.849 178.159 177.300 0.017 0.000 1.146 39 P CA 0.707 63.813 63.100 0.010 0.000 0.773 39 P CB 0.096 31.800 31.700 0.006 0.000 0.772 40 S N -1.508 114.207 115.700 0.026 0.000 2.558 40 S HA 0.070 4.511 4.470 -0.048 0.000 0.217 40 S C 0.974 175.597 174.600 0.038 0.000 0.975 40 S CA -0.328 57.889 58.200 0.029 0.000 0.912 40 S CB -0.908 62.310 63.200 0.031 0.000 0.776 40 S HN 0.044 nan 8.310 nan 0.000 0.526 41 L N 1.858 123.110 121.223 0.049 0.000 2.456 41 L HA 0.376 4.687 4.340 -0.048 0.000 0.272 41 L C 0.527 177.425 176.870 0.047 0.000 1.189 41 L CA 0.079 54.959 54.840 0.067 0.000 0.846 41 L CB 1.065 43.181 42.059 0.095 0.000 1.111 41 L HN 0.207 nan 8.230 nan 0.000 0.475 42 T N 1.217 115.799 114.554 0.048 0.000 2.903 42 T HA 0.681 5.003 4.350 -0.048 0.000 0.299 42 T C 0.009 174.697 174.700 -0.019 0.000 1.093 42 T CA 0.489 62.592 62.100 0.006 0.000 1.002 42 T CB 1.595 70.460 68.868 -0.005 0.000 1.127 42 T HN 1.021 nan 8.240 nan 0.000 0.488 43 G N 2.520 111.251 108.800 -0.115 0.000 2.512 43 G HA2 -0.257 3.674 3.960 -0.048 0.000 0.240 43 G HA3 -0.257 3.674 3.960 -0.048 0.000 0.240 43 G C 0.070 174.810 174.900 -0.267 0.000 1.246 43 G CA 0.570 45.490 45.100 -0.300 0.000 0.919 43 G HN 0.749 nan 8.290 nan 0.000 0.577 44 Y N 1.795 121.976 120.300 -0.200 0.000 2.571 44 Y HA 0.174 4.695 4.550 -0.047 0.000 0.294 44 Y C 2.801 178.844 175.900 0.238 0.000 1.141 44 Y CA 1.532 59.489 58.100 -0.240 0.000 1.308 44 Y CB -0.172 37.731 38.460 -0.929 0.000 1.002 44 Y HN 0.621 nan 8.280 nan 0.000 0.551 45 E N 0.329 120.789 120.200 0.433 0.000 2.208 45 E HA -0.111 4.210 4.350 -0.048 0.000 0.193 45 E C 0.985 177.845 176.600 0.432 0.000 0.988 45 E CA 0.033 56.767 56.400 0.556 0.000 0.828 45 E CB 0.027 29.945 29.700 0.363 0.000 0.763 45 E HN 0.206 nan 8.360 nan 0.000 0.478 46 R N 1.204 121.848 120.500 0.241 0.000 2.421 46 R HA 0.119 4.430 4.340 -0.048 0.000 0.305 46 R C -0.219 176.133 176.300 0.086 0.000 1.039 46 R CA 0.050 56.230 56.100 0.133 0.000 1.003 46 R CB 0.469 30.805 30.300 0.060 0.000 0.959 46 R HN -0.019 nan 8.270 nan 0.000 0.427 47 G N 2.570 111.409 108.800 0.064 0.000 2.441 47 G HA2 0.500 4.432 3.960 -0.048 0.000 0.334 47 G HA3 0.500 4.432 3.960 -0.048 0.000 0.334 47 G C -0.851 174.037 174.900 -0.019 0.000 1.161 47 G CA -0.594 44.509 45.100 0.004 0.000 0.935 47 G HN 0.580 nan 8.290 nan 0.000 0.488 48 V N -0.378 119.515 119.914 -0.035 0.000 2.769 48 V HA 0.792 4.883 4.120 -0.048 0.000 0.312 48 V C -0.600 175.475 176.094 -0.031 0.000 1.061 48 V CA -1.311 60.968 62.300 -0.036 0.000 0.931 48 V CB 1.651 33.452 31.823 -0.037 0.000 1.010 48 V HN 0.687 nan 8.190 nan 0.000 0.433 49 L N 4.414 125.621 121.223 -0.027 0.000 2.276 49 L HA 0.731 5.042 4.340 -0.048 0.000 0.286 49 L C 0.625 177.497 176.870 0.003 0.000 1.061 49 L CA 0.709 55.549 54.840 0.000 0.000 0.807 49 L CB 1.336 43.399 42.059 0.006 0.000 1.177 49 L HN 1.167 nan 8.230 nan 0.000 0.429 50 T N 0.759 115.320 114.554 0.010 0.000 2.927 50 T HA 0.255 4.577 4.350 -0.048 0.000 0.281 50 T C 1.216 175.920 174.700 0.007 0.000 0.998 50 T CA -0.241 61.852 62.100 -0.012 0.000 1.019 50 T CB 0.782 69.626 68.868 -0.040 0.000 1.061 50 T HN 0.703 nan 8.240 nan 0.000 0.518 51 N N 1.515 120.213 118.700 -0.003 0.000 2.348 51 N HA -0.127 4.585 4.740 -0.048 0.000 0.185 51 N C 1.478 176.999 175.510 0.019 0.000 1.019 51 N CA 1.024 54.081 53.050 0.011 0.000 0.880 51 N CB -0.633 37.860 38.487 0.010 0.000 0.965 51 N HN 0.723 nan 8.380 nan 0.000 0.437 52 L N -0.792 120.437 121.223 0.009 0.000 2.599 52 L HA 0.188 4.499 4.340 -0.048 0.000 0.230 52 L C 1.622 178.496 176.870 0.006 0.000 1.141 52 L CA 0.541 55.380 54.840 -0.001 0.000 0.877 52 L CB -0.444 41.592 42.059 -0.039 0.000 1.009 52 L HN 0.423 nan 8.230 nan 0.000 0.447 53 G N -0.190 108.631 108.800 0.036 0.000 2.217 53 G HA2 -0.271 3.660 3.960 -0.048 0.000 0.246 53 G HA3 -0.271 3.660 3.960 -0.048 0.000 0.246 53 G C 0.363 175.336 174.900 0.121 0.000 0.990 53 G CA 0.017 45.158 45.100 0.069 0.000 0.627 53 G HN 0.507 nan 8.290 nan 0.000 0.522 54 A N -0.087 122.789 122.820 0.093 0.000 2.293 54 A HA 0.806 5.098 4.320 -0.048 0.000 0.302 54 A C 0.401 178.058 177.584 0.121 0.000 1.119 54 A CA 0.063 52.178 52.037 0.129 0.000 0.823 54 A CB 1.453 20.506 19.000 0.089 0.000 1.097 54 A HN 1.107 nan 8.150 nan 0.000 0.491 55 V N 0.889 120.895 119.914 0.153 0.000 2.607 55 V HA 0.566 4.657 4.120 -0.048 0.000 0.289 55 V C 0.669 176.782 176.094 0.032 0.000 1.053 55 V CA 0.062 62.414 62.300 0.086 0.000 0.996 55 V CB 1.220 33.107 31.823 0.107 0.000 0.995 55 V HN 1.119 nan 8.190 nan 0.000 0.476 56 A N 4.577 127.382 122.820 -0.025 0.000 2.331 56 A HA 0.857 5.148 4.320 -0.048 0.000 0.320 56 A C -0.469 177.032 177.584 -0.139 0.000 1.138 56 A CA -0.491 51.500 52.037 -0.075 0.000 0.790 56 A CB 1.491 20.446 19.000 -0.076 0.000 1.206 56 A HN 1.148 nan 8.150 nan 0.000 0.470 57 V N -0.741 119.021 119.914 -0.254 0.000 3.166 57 V HA 0.773 4.864 4.120 -0.048 0.000 0.317 57 V C -0.766 175.104 176.094 -0.373 0.000 1.136 57 V CA -0.894 61.156 62.300 -0.418 0.000 1.035 57 V CB 2.027 33.276 31.823 -0.957 0.000 1.110 57 V HN 0.766 nan 8.190 nan 0.000 0.450 58 D N 0.611 120.803 120.400 -0.346 0.000 2.492 58 D HA 0.328 4.940 4.640 -0.048 0.000 0.248 58 D C 0.823 176.938 176.300 -0.307 0.000 1.101 58 D CA 0.259 54.119 54.000 -0.234 0.000 0.840 58 D CB 2.268 43.036 40.800 -0.054 0.000 1.209 58 D HN 0.935 nan 8.370 nan 0.000 0.524 59 T N 0.680 115.082 114.554 -0.254 0.000 3.160 59 T HA 0.375 4.696 4.350 -0.048 0.000 0.257 59 T C 1.188 175.690 174.700 -0.330 0.000 1.147 59 T CA 0.534 62.620 62.100 -0.024 0.000 1.064 59 T CB -0.023 68.979 68.868 0.222 0.000 0.949 59 T HN 0.695 nan 8.240 nan 0.000 0.526 60 G N 1.817 110.062 108.800 -0.926 0.000 2.496 60 G HA2 -0.253 3.679 3.960 -0.048 0.000 0.243 60 G HA3 -0.253 3.679 3.960 -0.048 0.000 0.243 60 G C 0.544 175.129 174.900 -0.524 0.000 1.176 60 G CA -0.142 44.084 45.100 -1.457 0.000 0.940 60 G HN 0.394 nan 8.290 nan 0.000 0.573 61 I N 0.356 120.733 120.570 -0.322 0.000 2.252 61 I HA 0.074 4.215 4.170 -0.048 0.000 0.245 61 I C 1.183 177.135 176.117 -0.274 0.000 1.102 61 I CA 0.992 62.143 61.300 -0.248 0.000 1.385 61 I CB -0.209 37.629 38.000 -0.269 0.000 1.064 61 I HN 0.159 nan 8.210 nan 0.000 0.414 62 F N 1.464 121.376 119.950 -0.064 0.000 2.438 62 F HA 0.089 4.587 4.527 -0.048 0.000 0.360 62 F C 1.383 177.136 175.800 -0.079 0.000 1.118 62 F CA -0.250 57.723 58.000 -0.045 0.000 1.164 62 F CB 0.549 39.574 39.000 0.042 0.000 1.131 62 F HN -0.071 nan 8.300 nan 0.000 0.527 63 T N -0.463 114.076 114.554 -0.026 0.000 3.176 63 T HA 0.616 4.937 4.350 -0.048 0.000 0.263 63 T C 0.454 174.893 174.700 -0.434 0.000 1.021 63 T CA -0.074 61.953 62.100 -0.121 0.000 0.905 63 T CB -0.143 68.675 68.868 -0.083 0.000 1.057 63 T HN 0.730 nan 8.240 nan 0.000 0.558 64 G N 0.416 108.777 108.800 -0.732 0.000 2.488 64 G HA2 0.506 4.437 3.960 -0.048 0.000 0.301 64 G HA3 0.506 4.437 3.960 -0.048 0.000 0.301 64 G C -1.377 173.166 174.900 -0.595 0.000 1.339 64 G CA -1.278 43.273 45.100 -0.915 0.000 0.803 64 G HN 0.249 nan 8.290 nan 0.000 0.482 65 R N -0.568 119.818 120.500 -0.190 0.000 2.774 65 R HA 0.501 4.812 4.340 -0.048 0.000 0.269 65 R C -0.172 176.179 176.300 0.085 0.000 1.068 65 R CA 0.098 56.249 56.100 0.084 0.000 1.180 65 R CB 1.009 31.445 30.300 0.227 0.000 1.077 65 R HN 0.329 nan 8.270 nan 0.000 0.513 66 S N 1.753 117.499 115.700 0.076 0.000 2.158 66 S HA 0.228 4.670 4.470 -0.048 0.000 0.160 66 S C -1.678 172.960 174.600 0.062 0.000 1.693 66 S CA -1.589 56.663 58.200 0.085 0.000 1.251 66 S CB 0.746 63.954 63.200 0.014 0.000 1.153 66 S HN 0.466 nan 8.310 nan 0.000 0.439 67 P HA -0.130 nan 4.420 nan 0.000 0.219 67 P C 0.802 178.087 177.300 -0.025 0.000 1.146 67 P CA 0.965 64.076 63.100 0.019 0.000 0.808 67 P CB 0.122 31.817 31.700 -0.008 0.000 0.779 68 K N -0.357 120.041 120.400 -0.004 0.000 2.442 68 K HA -0.052 4.239 4.320 -0.048 0.000 0.198 68 K C 0.771 177.350 176.600 -0.034 0.000 1.042 68 K CA 0.808 57.082 56.287 -0.022 0.000 0.958 68 K CB -0.183 32.333 32.500 0.026 0.000 0.766 68 K HN 0.231 nan 8.250 nan 0.000 0.474 69 D N 0.991 121.399 120.400 0.015 0.000 2.402 69 D HA 0.005 4.616 4.640 -0.048 0.000 0.216 69 D C -0.062 176.315 176.300 0.127 0.000 1.128 69 D CA 0.139 54.223 54.000 0.139 0.000 0.833 69 D CB 0.458 41.343 40.800 0.142 0.000 0.971 69 D HN 0.080 nan 8.370 nan 0.000 0.503 70 K N 0.912 121.269 120.400 -0.071 0.000 2.258 70 K HA 0.238 4.529 4.320 -0.048 0.000 0.284 70 K C -1.278 175.196 176.600 -0.210 0.000 1.051 70 K CA -0.132 56.188 56.287 0.056 0.000 0.923 70 K CB 0.499 33.061 32.500 0.103 0.000 1.046 70 K HN -0.214 nan 8.250 nan 0.000 0.474 71 Y N 3.190 123.683 120.300 0.322 0.000 2.524 71 Y HA 0.453 4.975 4.550 -0.047 0.000 0.347 71 Y C -0.734 175.372 175.900 0.343 0.000 1.005 71 Y CA -1.062 57.206 58.100 0.280 0.000 1.025 71 Y CB 1.626 40.230 38.460 0.240 0.000 1.275 71 Y HN 0.352 nan 8.280 nan 0.000 0.460 72 I N 2.031 122.827 120.570 0.377 0.000 2.466 72 I HA 0.354 4.495 4.170 -0.048 0.000 0.289 72 I C -0.800 175.450 176.117 0.223 0.000 1.026 72 I CA -0.745 60.667 61.300 0.186 0.000 1.078 72 I CB 1.845 39.642 38.000 -0.339 0.000 1.249 72 I HN 0.257 nan 8.210 nan 0.000 0.429 73 V N 5.820 125.787 119.914 0.088 0.000 2.485 73 V HA 0.103 4.194 4.120 -0.048 0.000 0.287 73 V C 0.712 176.823 176.094 0.028 0.000 1.022 73 V CA -0.243 62.064 62.300 0.011 0.000 1.067 73 V CB 0.197 31.913 31.823 -0.179 0.000 0.967 73 V HN 0.635 nan 8.190 nan 0.000 0.479 74 R N 4.289 124.737 120.500 -0.087 0.000 2.248 74 R HA 0.359 4.670 4.340 -0.048 0.000 0.337 74 R C -0.424 175.811 176.300 -0.108 0.000 1.106 74 R CA -0.252 55.721 56.100 -0.212 0.000 0.959 74 R CB 0.105 30.003 30.300 -0.671 0.000 1.075 74 R HN 0.975 nan 8.270 nan 0.000 0.480 75 D N 0.947 121.336 120.400 -0.018 0.000 2.846 75 D HA 0.170 4.781 4.640 -0.048 0.000 0.273 75 D C -0.143 176.175 176.300 0.030 0.000 1.145 75 D CA -0.677 53.311 54.000 -0.020 0.000 1.091 75 D CB 0.188 40.961 40.800 -0.044 0.000 1.364 75 D HN 0.145 nan 8.370 nan 0.000 0.613 76 D N -1.402 119.013 120.400 0.026 0.000 2.310 76 D HA 0.001 4.612 4.640 -0.048 0.000 0.212 76 D C 1.297 177.648 176.300 0.084 0.000 0.965 76 D CA 1.134 55.165 54.000 0.050 0.000 0.879 76 D CB -0.042 40.777 40.800 0.033 0.000 0.921 76 D HN 0.358 nan 8.370 nan 0.000 0.510 77 T N -1.461 113.144 114.554 0.084 0.000 2.976 77 T HA -0.044 4.278 4.350 -0.048 0.000 0.257 77 T C 1.922 176.739 174.700 0.196 0.000 1.051 77 T CA 1.480 63.652 62.100 0.120 0.000 1.141 77 T CB 0.087 69.003 68.868 0.079 0.000 0.881 77 T HN 0.285 nan 8.240 nan 0.000 0.461 78 T N -0.542 114.133 114.554 0.202 0.000 3.001 78 T HA 0.255 4.576 4.350 -0.048 0.000 0.251 78 T C 1.758 176.787 174.700 0.548 0.000 1.040 78 T CA -0.196 62.093 62.100 0.314 0.000 0.985 78 T CB 0.166 69.132 68.868 0.164 0.000 1.011 78 T HN 0.144 nan 8.240 nan 0.000 0.509 79 R N 1.674 122.429 120.500 0.426 0.000 2.115 79 R HA -0.154 4.157 4.340 -0.048 0.000 0.239 79 R C 1.200 177.813 176.300 0.522 0.000 1.133 79 R CA 2.383 58.743 56.100 0.434 0.000 0.935 79 R CB -0.376 30.022 30.300 0.163 0.000 0.853 79 R HN 0.306 nan 8.270 nan 0.000 0.433 80 D N -1.282 119.322 120.400 0.340 0.000 2.349 80 D HA -0.030 4.581 4.640 -0.048 0.000 0.215 80 D C 1.414 177.876 176.300 0.269 0.000 1.016 80 D CA 1.282 55.447 54.000 0.275 0.000 0.870 80 D CB 0.646 41.552 40.800 0.176 0.000 0.917 80 D HN 0.510 nan 8.370 nan 0.000 0.524 81 T N -2.683 112.066 114.554 0.325 0.000 3.038 81 T HA 0.104 4.426 4.350 -0.048 0.000 0.244 81 T C 0.833 175.684 174.700 0.251 0.000 1.016 81 T CA -0.364 61.907 62.100 0.284 0.000 1.098 81 T CB -0.183 68.903 68.868 0.364 0.000 0.954 81 T HN -0.145 nan 8.240 nan 0.000 0.469 82 F N 1.481 121.441 119.950 0.017 0.000 2.496 82 F HA 0.378 4.877 4.527 -0.047 0.000 0.344 82 F C 0.109 175.682 175.800 -0.378 0.000 1.155 82 F CA -1.188 56.578 58.000 -0.390 0.000 1.302 82 F CB 0.562 38.829 39.000 -1.221 0.000 1.159 82 F HN 0.252 nan 8.300 nan 0.000 0.595 83 W N 7.019 128.071 121.300 -0.414 0.000 2.085 83 W HA 0.284 4.916 4.660 -0.046 0.000 0.392 83 W C -1.356 175.109 176.519 -0.090 0.000 0.862 83 W CA -1.828 55.423 57.345 -0.157 0.000 1.542 83 W CB -0.496 28.891 29.460 -0.123 0.000 1.672 83 W HN 0.368 nan 8.180 nan 0.000 0.309 84 W N 3.840 125.255 121.300 0.191 0.000 2.216 84 W HA 0.328 4.960 4.660 -0.047 0.000 0.326 84 W C 1.470 177.883 176.519 -0.177 0.000 1.319 84 W CA 0.044 57.408 57.345 0.032 0.000 1.213 84 W CB 0.591 30.098 29.460 0.078 0.000 1.171 84 W HN 0.500 nan 8.180 nan 0.000 0.557 85 A N 1.976 124.829 122.820 0.056 0.000 2.067 85 A HA -0.209 4.082 4.320 -0.048 0.000 0.219 85 A C 1.617 179.188 177.584 -0.021 0.000 1.158 85 A CA 1.830 53.800 52.037 -0.111 0.000 0.661 85 A CB -0.465 18.475 19.000 -0.100 0.000 0.801 85 A HN 0.741 nan 8.150 nan 0.000 0.452 86 D N -1.453 118.992 120.400 0.074 0.000 2.398 86 D HA 0.032 4.643 4.640 -0.048 0.000 0.210 86 D C 1.262 177.608 176.300 0.076 0.000 1.094 86 D CA 0.491 54.522 54.000 0.051 0.000 0.839 86 D CB 0.026 40.844 40.800 0.031 0.000 0.963 86 D HN 0.541 nan 8.370 nan 0.000 0.506 87 K N 0.987 121.475 120.400 0.147 0.000 2.323 87 K HA 0.189 4.480 4.320 -0.048 0.000 0.232 87 K C 1.122 177.832 176.600 0.183 0.000 1.068 87 K CA 0.291 56.687 56.287 0.181 0.000 0.892 87 K CB 0.004 32.690 32.500 0.310 0.000 1.207 87 K HN -0.013 nan 8.250 nan 0.000 0.456 88 G N 2.690 111.642 108.800 0.253 0.000 2.380 88 G HA2 0.016 3.948 3.960 -0.048 0.000 0.242 88 G HA3 0.016 3.948 3.960 -0.048 0.000 0.242 88 G C -0.641 174.421 174.900 0.269 0.000 1.298 88 G CA -0.145 45.165 45.100 0.349 0.000 0.878 88 G HN 0.372 nan 8.290 nan 0.000 0.542 89 K N 1.038 121.607 120.400 0.282 0.000 2.380 89 K HA 0.415 4.707 4.320 -0.048 0.000 0.267 89 K C 0.681 177.427 176.600 0.243 0.000 0.990 89 K CA 0.864 57.257 56.287 0.177 0.000 0.946 89 K CB 0.077 32.648 32.500 0.119 0.000 0.937 89 K HN 1.382 nan 8.250 nan 0.000 0.491 90 G N 2.301 111.154 108.800 0.088 0.000 3.172 90 G HA2 -0.187 3.744 3.960 -0.048 0.000 0.686 90 G HA3 -0.187 3.744 3.960 -0.048 0.000 0.686 90 G C -1.070 173.830 174.900 -0.000 0.000 1.009 90 G CA -0.558 44.596 45.100 0.090 0.000 0.787 90 G HN 0.578 nan 8.290 nan 0.000 0.559 91 K N 0.965 121.331 120.400 -0.058 0.000 2.368 91 K HA 0.530 4.821 4.320 -0.048 0.000 0.282 91 K C 0.765 177.211 176.600 -0.258 0.000 1.035 91 K CA 0.441 56.643 56.287 -0.141 0.000 0.973 91 K CB 0.375 32.825 32.500 -0.083 0.000 0.957 91 K HN 1.065 nan 8.250 nan 0.000 0.474 92 N N -0.046 118.412 118.700 -0.403 0.000 2.934 92 N HA 0.329 5.040 4.740 -0.048 0.000 0.253 92 N C -1.082 174.233 175.510 -0.324 0.000 1.466 92 N CA -0.782 51.964 53.050 -0.507 0.000 0.858 92 N CB 1.084 38.858 38.487 -1.190 0.000 1.459 92 N HN 0.240 nan 8.380 nan 0.000 0.532 93 D N -0.959 119.287 120.400 -0.257 0.000 2.368 93 D HA 0.079 4.691 4.640 -0.048 0.000 0.218 93 D C -0.594 175.627 176.300 -0.133 0.000 1.112 93 D CA 0.160 54.058 54.000 -0.170 0.000 0.834 93 D CB -0.465 40.260 40.800 -0.126 0.000 0.953 93 D HN 0.530 nan 8.370 nan 0.000 0.505 94 N N 1.599 120.220 118.700 -0.132 0.000 2.971 94 N HA 0.038 4.749 4.740 -0.048 0.000 0.294 94 N C -0.331 175.258 175.510 0.132 0.000 1.210 94 N CA 0.062 53.107 53.050 -0.008 0.000 1.157 94 N CB 0.261 38.757 38.487 0.014 0.000 1.450 94 N HN -0.078 nan 8.380 nan 0.000 0.527 95 K N 2.275 122.711 120.400 0.061 0.000 2.322 95 K HA 0.168 4.459 4.320 -0.048 0.000 0.283 95 K C -2.169 174.630 176.600 0.331 0.000 1.042 95 K CA -1.554 54.809 56.287 0.127 0.000 0.958 95 K CB 0.517 32.950 32.500 -0.112 0.000 0.984 95 K HN 0.203 nan 8.250 nan 0.000 0.473 96 P HA 0.022 nan 4.420 nan 0.000 0.271 96 P C -1.047 176.345 177.300 0.153 0.000 1.216 96 P CA -0.350 62.777 63.100 0.045 0.000 0.776 96 P CB 0.747 32.250 31.700 -0.329 0.000 0.881 97 L N 2.727 124.014 121.223 0.107 0.000 2.408 97 L HA 0.370 4.682 4.340 -0.048 0.000 0.268 97 L C -0.039 176.845 176.870 0.023 0.000 0.986 97 L CA -0.444 54.457 54.840 0.102 0.000 0.820 97 L CB 1.900 44.079 42.059 0.200 0.000 1.303 97 L HN 0.437 nan 8.230 nan 0.000 0.411 98 S N 3.613 119.315 115.700 0.004 0.000 2.576 98 S HA 0.386 4.827 4.470 -0.048 0.000 0.276 98 S C -2.068 172.566 174.600 0.056 0.000 1.339 98 S CA -0.776 57.422 58.200 -0.003 0.000 1.039 98 S CB 0.694 63.883 63.200 -0.018 0.000 0.902 98 S HN 0.618 nan 8.310 nan 0.000 0.516 99 P HA -0.038 nan 4.420 nan 0.000 0.220 99 P C 0.911 178.306 177.300 0.158 0.000 1.148 99 P CA 0.992 64.144 63.100 0.087 0.000 0.803 99 P CB 0.072 31.785 31.700 0.022 0.000 0.782 100 E N -1.317 118.932 120.200 0.082 0.000 2.072 100 E HA -0.093 4.228 4.350 -0.048 0.000 0.190 100 E C 1.900 178.534 176.600 0.057 0.000 0.982 100 E CA 1.454 57.890 56.400 0.060 0.000 0.803 100 E CB -1.287 28.421 29.700 0.015 0.000 0.755 100 E HN 0.181 nan 8.360 nan 0.000 0.453 101 T N 0.867 115.444 114.554 0.039 0.000 2.867 101 T HA -0.142 4.180 4.350 -0.048 0.000 0.268 101 T C 1.272 175.984 174.700 0.020 0.000 1.057 101 T CA 0.914 63.013 62.100 -0.001 0.000 1.136 101 T CB -0.292 68.541 68.868 -0.058 0.000 0.874 101 T HN 0.412 nan 8.240 nan 0.000 0.466 102 W N 2.259 123.517 121.300 -0.071 0.000 2.355 102 W HA -0.161 4.471 4.660 -0.048 0.000 0.309 102 W C 1.654 178.127 176.519 -0.077 0.000 1.206 102 W CA 1.113 58.412 57.345 -0.077 0.000 1.284 102 W CB -0.419 29.014 29.460 -0.044 0.000 1.145 102 W HN 0.332 nan 8.180 nan 0.000 0.502 103 Q N -0.765 118.990 119.800 -0.075 0.000 2.226 103 Q HA -0.289 4.022 4.340 -0.048 0.000 0.204 103 Q C 2.093 177.968 176.000 -0.208 0.000 0.975 103 Q CA 2.063 57.777 55.803 -0.148 0.000 0.866 103 Q CB -0.537 28.228 28.738 0.045 0.000 0.915 103 Q HN 0.500 nan 8.270 nan 0.000 0.440 104 H N 0.434 119.364 119.070 -0.234 0.000 2.363 104 H HA -0.021 4.506 4.556 -0.048 0.000 0.301 104 H C 1.759 176.884 175.328 -0.338 0.000 1.074 104 H CA 1.230 57.142 56.048 -0.227 0.000 1.354 104 H CB -0.008 29.645 29.762 -0.181 0.000 1.397 104 H HN 0.103 nan 8.280 nan 0.000 0.516 105 L N 0.189 121.087 121.223 -0.542 0.000 2.093 105 L HA -0.110 4.202 4.340 -0.048 0.000 0.208 105 L C 2.670 179.136 176.870 -0.674 0.000 1.085 105 L CA 1.504 55.857 54.840 -0.811 0.000 0.755 105 L CB -0.387 41.073 42.059 -0.999 0.000 0.904 105 L HN 0.281 nan 8.230 nan 0.000 0.435 106 K N 0.433 120.387 120.400 -0.743 0.000 2.057 106 K HA -0.153 4.138 4.320 -0.048 0.000 0.207 106 K C 2.074 178.464 176.600 -0.350 0.000 1.049 106 K CA 1.452 57.376 56.287 -0.605 0.000 0.931 106 K CB -0.324 31.765 32.500 -0.686 0.000 0.714 106 K HN 0.313 nan 8.250 nan 0.000 0.440 107 G N 1.337 109.936 108.800 -0.334 0.000 2.442 107 G HA2 -0.235 3.697 3.960 -0.048 0.000 0.219 107 G HA3 -0.235 3.697 3.960 -0.048 0.000 0.219 107 G C 1.483 176.248 174.900 -0.225 0.000 1.141 107 G CA 0.792 45.749 45.100 -0.238 0.000 0.763 107 G HN 0.221 nan 8.290 nan 0.000 0.554 108 L N 0.082 121.121 121.223 -0.306 0.000 2.056 108 L HA -0.077 4.235 4.340 -0.048 0.000 0.207 108 L C 2.984 179.801 176.870 -0.088 0.000 1.078 108 L CA 0.529 55.249 54.840 -0.200 0.000 0.749 108 L CB -0.418 41.505 42.059 -0.227 0.000 0.901 108 L HN 0.110 nan 8.230 nan 0.000 0.433 109 V N -0.396 119.468 119.914 -0.084 0.000 2.323 109 V HA -0.232 3.859 4.120 -0.048 0.000 0.244 109 V C 2.729 178.781 176.094 -0.070 0.000 1.041 109 V CA 2.193 64.464 62.300 -0.049 0.000 1.025 109 V CB -0.944 30.854 31.823 -0.041 0.000 0.656 109 V HN 0.654 nan 8.190 nan 0.000 0.451 110 T N -1.053 113.450 114.554 -0.085 0.000 2.867 110 T HA -0.256 4.065 4.350 -0.048 0.000 0.268 110 T C 1.963 176.635 174.700 -0.046 0.000 1.057 110 T CA 1.533 63.600 62.100 -0.055 0.000 1.136 110 T CB -0.356 68.484 68.868 -0.047 0.000 0.874 110 T HN 0.390 nan 8.240 nan 0.000 0.466 111 R N 0.514 120.979 120.500 -0.058 0.000 2.115 111 R HA -0.037 4.275 4.340 -0.048 0.000 0.226 111 R C 2.657 178.936 176.300 -0.036 0.000 1.100 111 R CA 1.246 57.319 56.100 -0.046 0.000 0.980 111 R CB -0.219 30.049 30.300 -0.054 0.000 0.875 111 R HN 0.417 nan 8.270 nan 0.000 0.445 112 Q N 0.603 120.380 119.800 -0.040 0.000 2.123 112 Q HA -0.044 4.268 4.340 -0.048 0.000 0.199 112 Q C 1.544 177.522 176.000 -0.037 0.000 0.966 112 Q CA 1.461 57.243 55.803 -0.035 0.000 0.845 112 Q CB 0.023 28.736 28.738 -0.042 0.000 0.907 112 Q HN 0.422 nan 8.270 nan 0.000 0.439 113 L N 0.070 121.270 121.223 -0.039 0.000 2.592 113 L HA 0.244 4.555 4.340 -0.048 0.000 0.227 113 L C 0.305 177.161 176.870 -0.023 0.000 1.127 113 L CA -0.319 54.501 54.840 -0.033 0.000 0.884 113 L CB 0.180 42.221 42.059 -0.030 0.000 1.065 113 L HN -0.067 nan 8.230 nan 0.000 0.457 114 S N 0.128 115.814 115.700 -0.023 0.000 2.565 114 S HA 0.395 4.836 4.470 -0.048 0.000 0.276 114 S C 1.168 175.755 174.600 -0.021 0.000 1.326 114 S CA 0.284 58.471 58.200 -0.021 0.000 1.045 114 S CB 1.238 64.425 63.200 -0.022 0.000 0.918 114 S HN 0.536 nan 8.310 nan 0.000 0.505 115 G N 2.120 110.906 108.800 -0.022 0.000 2.168 115 G HA2 -0.220 3.711 3.960 -0.048 0.000 0.257 115 G HA3 -0.220 3.711 3.960 -0.048 0.000 0.257 115 G C 0.006 174.893 174.900 -0.023 0.000 0.997 115 G CA 0.270 45.357 45.100 -0.022 0.000 0.708 115 G HN 0.504 nan 8.290 nan 0.000 0.520 116 K N -0.622 119.761 120.400 -0.028 0.000 2.245 116 K HA 0.531 4.823 4.320 -0.048 0.000 0.234 116 K C 0.242 176.809 176.600 -0.056 0.000 1.021 116 K CA -1.068 55.200 56.287 -0.032 0.000 0.898 116 K CB 1.245 33.730 32.500 -0.026 0.000 1.163 116 K HN 0.214 nan 8.250 nan 0.000 0.459 117 R N 2.029 122.481 120.500 -0.079 0.000 2.204 117 R HA 0.178 4.489 4.340 -0.048 0.000 0.341 117 R C -0.776 175.392 176.300 -0.221 0.000 1.035 117 R CA -0.541 55.470 56.100 -0.150 0.000 0.887 117 R CB 0.150 30.352 30.300 -0.163 0.000 1.114 117 R HN 0.224 nan 8.270 nan 0.000 0.473 118 L N 4.823 125.929 121.223 -0.195 0.000 2.379 118 L HA 0.430 4.741 4.340 -0.048 0.000 0.269 118 L C -0.283 176.414 176.870 -0.288 0.000 1.084 118 L CA -0.389 54.358 54.840 -0.155 0.000 0.802 118 L CB 0.625 42.661 42.059 -0.038 0.000 1.175 118 L HN 0.530 nan 8.230 nan 0.000 0.448 119 F N 1.204 121.153 119.950 -0.002 0.000 2.402 119 F HA 0.466 4.965 4.527 -0.048 0.000 0.355 119 F C 0.066 175.878 175.800 0.019 0.000 1.123 119 F CA -0.680 57.320 58.000 0.001 0.000 1.021 119 F CB 1.590 40.575 39.000 -0.025 0.000 1.160 119 F HN -0.034 nan 8.300 nan 0.000 0.451 120 V N 5.111 125.140 119.914 0.190 0.000 2.357 120 V HA 0.448 4.539 4.120 -0.048 0.000 0.284 120 V C -0.573 175.557 176.094 0.061 0.000 1.018 120 V CA -0.760 61.643 62.300 0.172 0.000 0.841 120 V CB 1.661 33.639 31.823 0.257 0.000 0.991 120 V HN 0.442 nan 8.190 nan 0.000 0.437 121 V N 4.001 123.945 119.914 0.049 0.000 2.378 121 V HA 0.456 4.548 4.120 -0.048 0.000 0.288 121 V C -0.678 175.391 176.094 -0.042 0.000 1.016 121 V CA -0.679 61.577 62.300 -0.074 0.000 0.840 121 V CB 1.799 33.587 31.823 -0.058 0.000 0.994 121 V HN 0.771 nan 8.190 nan 0.000 0.431 122 D N 4.031 124.235 120.400 -0.327 0.000 2.232 122 D HA 0.790 5.402 4.640 -0.048 0.000 0.242 122 D C 0.077 176.074 176.300 -0.505 0.000 1.093 122 D CA 0.335 54.007 54.000 -0.547 0.000 0.845 122 D CB 2.024 42.068 40.800 -1.262 0.000 1.124 122 D HN 0.802 nan 8.370 nan 0.000 0.467 123 A N 1.694 124.390 122.820 -0.206 0.000 2.567 123 A HA 0.767 5.059 4.320 -0.048 0.000 0.289 123 A C -1.540 176.053 177.584 0.015 0.000 1.177 123 A CA -0.681 51.277 52.037 -0.131 0.000 0.694 123 A CB 0.968 20.029 19.000 0.100 0.000 1.292 123 A HN 0.312 nan 8.150 nan 0.000 0.425 124 F N -0.811 119.350 119.950 0.352 0.000 2.507 124 F HA 0.617 5.115 4.527 -0.048 0.000 0.327 124 F C 0.310 176.336 175.800 0.376 0.000 1.068 124 F CA -1.134 57.060 58.000 0.323 0.000 0.965 124 F CB 1.971 41.121 39.000 0.250 0.000 1.192 124 F HN 0.548 nan 8.300 nan 0.000 0.476 125 C N 2.626 122.238 119.300 0.520 0.000 2.362 125 C HA 0.826 5.257 4.460 -0.048 0.000 0.309 125 C C -0.140 174.979 174.990 0.215 0.000 1.110 125 C CA -0.041 59.224 59.018 0.412 0.000 1.485 125 C CB -0.943 27.020 27.740 0.372 0.000 1.949 125 C HN 1.145 nan 8.230 nan 0.000 0.419 126 G N 4.124 113.090 108.800 0.278 0.000 3.101 126 G HA2 0.383 4.315 3.960 -0.048 0.000 0.672 126 G HA3 0.383 4.315 3.960 -0.048 0.000 0.672 126 G C 0.215 175.268 174.900 0.255 0.000 1.331 126 G CA -0.170 45.129 45.100 0.332 0.000 0.925 126 G HN 1.507 nan 8.290 nan 0.000 0.596 127 A N 1.799 124.809 122.820 0.317 0.000 2.119 127 A HA 0.215 4.507 4.320 -0.048 0.000 0.217 127 A C 1.055 178.628 177.584 -0.018 0.000 1.153 127 A CA 1.256 53.386 52.037 0.155 0.000 0.692 127 A CB -0.151 18.971 19.000 0.204 0.000 0.799 127 A HN 0.718 nan 8.150 nan 0.000 0.458 128 N N 0.565 119.171 118.700 -0.156 0.000 2.425 128 N HA 0.266 4.977 4.740 -0.048 0.000 0.268 128 N C -2.083 173.292 175.510 -0.226 0.000 0.991 128 N CA -1.784 51.108 53.050 -0.263 0.000 0.931 128 N CB 1.633 39.821 38.487 -0.498 0.000 1.130 128 N HN 0.032 nan 8.380 nan 0.000 0.493 129 P HA -0.232 nan 4.420 nan 0.000 0.220 129 P C 0.424 177.632 177.300 -0.153 0.000 1.144 129 P CA 1.374 64.346 63.100 -0.214 0.000 0.800 129 P CB 0.252 31.844 31.700 -0.180 0.000 0.772 130 D N -0.431 119.886 120.400 -0.138 0.000 2.289 130 D HA -0.061 4.550 4.640 -0.048 0.000 0.207 130 D C 1.167 177.423 176.300 -0.074 0.000 0.966 130 D CA 1.399 55.342 54.000 -0.095 0.000 0.868 130 D CB -0.750 39.999 40.800 -0.084 0.000 0.943 130 D HN 0.259 nan 8.370 nan 0.000 0.514 131 T N -2.412 112.085 114.554 -0.095 0.000 3.058 131 T HA 0.153 4.475 4.350 -0.048 0.000 0.278 131 T C 0.872 175.571 174.700 -0.002 0.000 0.974 131 T CA -0.796 61.287 62.100 -0.028 0.000 0.893 131 T CB 0.255 69.130 68.868 0.012 0.000 1.138 131 T HN 0.217 nan 8.240 nan 0.000 0.529 132 R N 1.283 121.762 120.500 -0.036 0.000 2.582 132 R HA 0.641 4.952 4.340 -0.048 0.000 0.271 132 R C -0.746 175.585 176.300 0.052 0.000 1.078 132 R CA -0.749 55.356 56.100 0.009 0.000 1.127 132 R CB 0.548 30.824 30.300 -0.039 0.000 1.038 132 R HN 0.204 nan 8.270 nan 0.000 0.500 133 L N 1.891 123.182 121.223 0.113 0.000 2.309 133 L HA 0.272 4.583 4.340 -0.048 0.000 0.282 133 L C -0.294 176.734 176.870 0.264 0.000 1.036 133 L CA -0.722 54.204 54.840 0.143 0.000 0.806 133 L CB 2.125 44.244 42.059 0.100 0.000 1.220 133 L HN 0.767 nan 8.230 nan 0.000 0.429 134 S N 2.538 118.358 115.700 0.200 0.000 2.404 134 S HA 0.418 4.859 4.470 -0.048 0.000 0.309 134 S C -0.155 174.550 174.600 0.176 0.000 1.076 134 S CA -0.610 57.702 58.200 0.187 0.000 1.095 134 S CB 0.849 63.836 63.200 -0.356 0.000 0.972 134 S HN 0.281 nan 8.310 nan 0.000 0.484 135 V N 3.845 123.896 119.914 0.229 0.000 2.547 135 V HA 0.542 4.633 4.120 -0.048 0.000 0.299 135 V C 0.244 176.277 176.094 -0.103 0.000 1.040 135 V CA -1.036 61.232 62.300 -0.054 0.000 0.913 135 V CB 1.447 33.022 31.823 -0.413 0.000 0.992 135 V HN 0.756 nan 8.190 nan 0.000 0.449 136 R N 3.156 123.517 120.500 -0.232 0.000 2.288 136 R HA 0.531 4.843 4.340 -0.048 0.000 0.326 136 R C -1.611 174.475 176.300 -0.356 0.000 0.959 136 R CA -0.403 55.610 56.100 -0.145 0.000 0.834 136 R CB 0.594 30.914 30.300 0.033 0.000 1.157 136 R HN 0.580 nan 8.270 nan 0.000 0.470 137 F N 5.551 125.457 119.950 -0.074 0.000 2.408 137 F HA 0.440 4.938 4.527 -0.048 0.000 0.344 137 F C 0.249 176.025 175.800 -0.041 0.000 1.112 137 F CA -0.634 57.314 58.000 -0.087 0.000 1.096 137 F CB 1.222 40.143 39.000 -0.131 0.000 1.129 137 F HN 0.261 nan 8.300 nan 0.000 0.486 138 I N 2.551 123.181 120.570 0.100 0.000 2.436 138 I HA 0.491 4.632 4.170 -0.048 0.000 0.289 138 I C -0.160 175.983 176.117 0.043 0.000 1.010 138 I CA -0.299 61.046 61.300 0.076 0.000 1.098 138 I CB 2.192 40.215 38.000 0.039 0.000 1.266 138 I HN 0.584 nan 8.210 nan 0.000 0.434 139 T N 3.045 117.637 114.554 0.064 0.000 2.821 139 T HA 0.286 4.608 4.350 -0.048 0.000 0.306 139 T C -0.005 174.750 174.700 0.092 0.000 1.313 139 T CA -0.479 61.621 62.100 -0.000 0.000 1.012 139 T CB 1.759 70.578 68.868 -0.082 0.000 1.298 139 T HN 0.819 nan 8.240 nan 0.000 0.502 140 E N 1.175 121.383 120.200 0.014 0.000 2.498 140 E HA 0.350 4.671 4.350 -0.048 0.000 0.203 140 E C -0.384 176.305 176.600 0.147 0.000 1.013 140 E CA -0.232 56.232 56.400 0.106 0.000 0.927 140 E CB 0.658 30.358 29.700 0.001 0.000 1.012 140 E HN 0.246 nan 8.360 nan 0.000 0.482 141 V N 1.940 121.816 119.914 -0.064 0.000 2.347 141 V HA 0.350 4.442 4.120 -0.048 0.000 0.280 141 V C 1.138 176.956 176.094 -0.460 0.000 1.021 141 V CA -0.011 62.148 62.300 -0.235 0.000 0.847 141 V CB 1.160 32.673 31.823 -0.516 0.000 0.990 141 V HN 0.345 nan 8.190 nan 0.000 0.444 142 A N 6.407 128.908 122.820 -0.531 0.000 1.908 142 A HA -0.158 4.134 4.320 -0.048 0.000 0.218 142 A C 1.822 179.207 177.584 -0.332 0.000 1.181 142 A CA 2.161 53.676 52.037 -0.870 0.000 0.627 142 A CB -0.477 18.218 19.000 -0.509 0.000 0.818 142 A HN 1.052 nan 8.150 nan 0.000 0.445 143 W N -0.233 121.009 121.300 -0.098 0.000 2.465 143 W HA -0.115 4.516 4.660 -0.048 0.000 0.268 143 W C 1.360 177.904 176.519 0.041 0.000 1.242 143 W CA 0.919 58.290 57.345 0.044 0.000 1.248 143 W CB -0.668 28.853 29.460 0.102 0.000 1.118 143 W HN 0.450 nan 8.180 nan 0.000 0.587 144 Q N 1.015 120.619 119.800 -0.327 0.000 2.187 144 Q HA -0.030 4.281 4.340 -0.048 0.000 0.199 144 Q C 2.740 178.681 176.000 -0.097 0.000 0.957 144 Q CA 1.640 57.254 55.803 -0.316 0.000 0.857 144 Q CB -0.257 28.122 28.738 -0.599 0.000 0.929 144 Q HN 0.332 nan 8.270 nan 0.000 0.453 145 A N 0.251 122.973 122.820 -0.163 0.000 1.929 145 A HA -0.200 4.092 4.320 -0.048 0.000 0.216 145 A C 1.726 179.299 177.584 -0.018 0.000 1.176 145 A CA 1.319 53.281 52.037 -0.125 0.000 0.628 145 A CB -0.717 18.154 19.000 -0.215 0.000 0.816 145 A HN 0.470 nan 8.150 nan 0.000 0.444 146 H N -2.283 116.753 119.070 -0.057 0.000 2.353 146 H HA -0.172 4.356 4.556 -0.047 0.000 0.300 146 H C 1.921 177.285 175.328 0.059 0.000 1.090 146 H CA 1.573 57.637 56.048 0.027 0.000 1.327 146 H CB -0.176 29.667 29.762 0.135 0.000 1.383 146 H HN 0.507 nan 8.280 nan 0.000 0.508 147 F N 1.491 121.452 119.950 0.019 0.000 2.095 147 F HA -0.234 4.264 4.527 -0.048 0.000 0.298 147 F C 2.477 178.188 175.800 -0.148 0.000 1.104 147 F CA 1.871 59.807 58.000 -0.107 0.000 1.232 147 F CB -0.573 38.392 39.000 -0.058 0.000 0.987 147 F HN 0.112 nan 8.300 nan 0.000 0.475 148 V N -1.347 118.528 119.914 -0.064 0.000 2.759 148 V HA -0.195 3.896 4.120 -0.048 0.000 0.256 148 V C 2.263 178.236 176.094 -0.201 0.000 1.080 148 V CA 2.036 64.167 62.300 -0.283 0.000 1.101 148 V CB -1.054 30.243 31.823 -0.877 0.000 0.698 148 V HN 0.438 nan 8.190 nan 0.000 0.477 149 K N 0.457 120.773 120.400 -0.140 0.000 2.062 149 K HA -0.145 4.146 4.320 -0.048 0.000 0.205 149 K C 2.067 178.642 176.600 -0.043 0.000 1.051 149 K CA 1.596 57.822 56.287 -0.103 0.000 0.941 149 K CB -0.122 32.290 32.500 -0.147 0.000 0.719 149 K HN 0.494 nan 8.250 nan 0.000 0.440 150 N N 0.354 119.014 118.700 -0.067 0.000 2.135 150 N HA -0.093 4.618 4.740 -0.048 0.000 0.186 150 N C 1.645 176.966 175.510 -0.315 0.000 1.027 150 N CA 1.204 54.167 53.050 -0.144 0.000 0.849 150 N CB -0.082 38.241 38.487 -0.273 0.000 1.002 150 N HN 0.157 nan 8.380 nan 0.000 0.425 151 M N -0.482 118.815 119.600 -0.505 0.000 2.288 151 M HA 0.104 4.556 4.480 -0.048 0.000 0.266 151 M C 0.245 176.196 176.300 -0.582 0.000 1.072 151 M CA 0.581 55.487 55.300 -0.657 0.000 1.132 151 M CB -0.771 31.212 32.600 -1.029 0.000 1.386 151 M HN -0.094 nan 8.290 nan 0.000 0.432 152 F N -0.550 119.259 119.950 -0.236 0.000 2.457 152 F HA 0.436 4.934 4.527 -0.047 0.000 0.330 152 F C 0.703 176.502 175.800 -0.002 0.000 1.069 152 F CA -1.073 56.884 58.000 -0.072 0.000 1.009 152 F CB 0.615 39.605 39.000 -0.018 0.000 1.276 152 F HN -0.243 nan 8.300 nan 0.000 0.492 153 I N 2.252 123.003 120.570 0.301 0.000 2.421 153 I HA 0.136 4.277 4.170 -0.048 0.000 0.291 153 I C -0.067 176.187 176.117 0.228 0.000 1.089 153 I CA -0.103 61.360 61.300 0.272 0.000 1.354 153 I CB 0.192 38.414 38.000 0.371 0.000 1.413 153 I HN 0.358 nan 8.210 nan 0.000 0.513 154 R N 7.356 127.949 120.500 0.155 0.000 2.351 154 R HA 0.250 4.561 4.340 -0.048 0.000 0.318 154 R C -2.246 174.114 176.300 0.100 0.000 1.055 154 R CA -1.416 54.725 56.100 0.068 0.000 0.968 154 R CB -0.064 30.277 30.300 0.068 0.000 0.974 154 R HN 0.336 nan 8.270 nan 0.000 0.439 155 P HA 0.030 nan 4.420 nan 0.000 0.274 155 P C -0.439 176.914 177.300 0.088 0.000 1.237 155 P CA -0.461 62.695 63.100 0.094 0.000 0.793 155 P CB 1.026 32.623 31.700 -0.172 0.000 0.977 156 S N -0.035 115.761 115.700 0.160 0.000 2.681 156 S HA 0.168 4.609 4.470 -0.048 0.000 0.270 156 S C 0.790 175.446 174.600 0.092 0.000 1.209 156 S CA -0.448 57.817 58.200 0.108 0.000 0.988 156 S CB 0.427 63.698 63.200 0.119 0.000 1.006 156 S HN 0.382 nan 8.310 nan 0.000 0.558 157 D N 0.504 120.946 120.400 0.070 0.000 2.149 157 D HA -0.136 4.475 4.640 -0.048 0.000 0.198 157 D C 1.630 177.987 176.300 0.094 0.000 0.990 157 D CA 1.522 55.563 54.000 0.069 0.000 0.839 157 D CB -0.208 40.625 40.800 0.055 0.000 0.948 157 D HN 0.735 nan 8.370 nan 0.000 0.460 158 E N 1.239 121.498 120.200 0.099 0.000 2.150 158 E HA -0.150 4.172 4.350 -0.048 0.000 0.193 158 E C 1.745 178.435 176.600 0.151 0.000 0.985 158 E CA 0.992 57.457 56.400 0.108 0.000 0.814 158 E CB 0.033 29.788 29.700 0.092 0.000 0.752 158 E HN 0.334 nan 8.360 nan 0.000 0.466 159 E N -0.438 119.881 120.200 0.198 0.000 2.158 159 E HA -0.038 4.283 4.350 -0.048 0.000 0.191 159 E C 2.010 178.819 176.600 0.347 0.000 0.982 159 E CA 0.575 57.163 56.400 0.313 0.000 0.823 159 E CB -0.008 29.968 29.700 0.460 0.000 0.766 159 E HN 0.288 nan 8.360 nan 0.000 0.468 160 L N 0.667 122.026 121.223 0.227 0.000 2.291 160 L HA -0.080 4.231 4.340 -0.048 0.000 0.214 160 L C 2.490 179.501 176.870 0.235 0.000 1.120 160 L CA 0.435 55.392 54.840 0.195 0.000 0.799 160 L CB -0.391 41.712 42.059 0.074 0.000 0.925 160 L HN 0.140 nan 8.230 nan 0.000 0.446 161 A N 0.413 123.344 122.820 0.186 0.000 1.865 161 A HA -0.118 4.174 4.320 -0.048 0.000 0.217 161 A C 1.872 179.552 177.584 0.161 0.000 1.191 161 A CA 1.773 53.897 52.037 0.146 0.000 0.623 161 A CB -0.933 18.135 19.000 0.112 0.000 0.826 161 A HN 0.407 nan 8.150 nan 0.000 0.444 162 G N -1.624 107.286 108.800 0.184 0.000 4.294 162 G HA2 0.426 4.357 3.960 -0.048 0.000 0.301 162 G HA3 0.426 4.357 3.960 -0.048 0.000 0.301 162 G C -0.421 174.604 174.900 0.209 0.000 1.321 162 G CA -0.412 44.784 45.100 0.160 0.000 1.190 162 G HN 0.234 nan 8.290 nan 0.000 0.600 163 F N 1.622 121.644 119.950 0.120 0.000 2.411 163 F HA 0.521 5.020 4.527 -0.048 0.000 0.355 163 F C 0.257 176.125 175.800 0.112 0.000 1.117 163 F CA -0.659 57.423 58.000 0.136 0.000 1.139 163 F CB 0.952 40.022 39.000 0.117 0.000 1.120 163 F HN -0.104 nan 8.300 nan 0.000 0.493 164 K N 7.751 127.965 120.400 -0.311 0.000 2.535 164 K HA 0.348 4.640 4.320 -0.048 0.000 0.253 164 K C -2.659 173.746 176.600 -0.326 0.000 0.953 164 K CA -1.903 54.292 56.287 -0.153 0.000 0.863 164 K CB 1.646 34.105 32.500 -0.068 0.000 1.111 164 K HN 0.328 nan 8.250 nan 0.000 0.431 165 P HA 0.009 nan 4.420 nan 0.000 0.267 165 P C -0.330 176.961 177.300 -0.016 0.000 1.209 165 P CA 0.050 63.141 63.100 -0.015 0.000 0.763 165 P CB 0.710 32.511 31.700 0.169 0.000 0.816 166 D N 1.564 121.968 120.400 0.007 0.000 2.240 166 D HA 0.072 4.684 4.640 -0.048 0.000 0.206 166 D C 0.073 176.440 176.300 0.112 0.000 0.963 166 D CA 1.130 55.168 54.000 0.064 0.000 0.863 166 D CB 0.175 41.041 40.800 0.110 0.000 0.973 166 D HN 0.287 nan 8.370 nan 0.000 0.501 167 F N 0.048 119.968 119.950 -0.050 0.000 2.576 167 F HA 0.454 4.953 4.527 -0.047 0.000 0.313 167 F C -0.939 174.754 175.800 -0.178 0.000 1.078 167 F CA -0.897 57.055 58.000 -0.081 0.000 0.921 167 F CB 1.921 40.887 39.000 -0.057 0.000 1.232 167 F HN -0.375 nan 8.300 nan 0.000 0.459 168 I N 4.521 124.995 120.570 -0.160 0.000 2.465 168 I HA 0.511 4.652 4.170 -0.048 0.000 0.291 168 I C -1.195 174.830 176.117 -0.154 0.000 1.014 168 I CA -1.027 60.123 61.300 -0.250 0.000 1.093 168 I CB 2.043 39.773 38.000 -0.451 0.000 1.267 168 I HN 0.308 nan 8.210 nan 0.000 0.431 169 V N 7.389 127.161 119.914 -0.237 0.000 2.409 169 V HA 0.567 4.658 4.120 -0.048 0.000 0.290 169 V C -0.679 175.355 176.094 -0.099 0.000 1.017 169 V CA -0.351 61.871 62.300 -0.131 0.000 0.841 169 V CB 1.483 33.231 31.823 -0.125 0.000 1.003 169 V HN 0.697 nan 8.190 nan 0.000 0.426 170 M N 6.556 126.109 119.600 -0.079 0.000 2.088 170 M HA 0.453 4.905 4.480 -0.048 0.000 0.346 170 M C -0.250 175.995 176.300 -0.091 0.000 1.111 170 M CA -0.183 55.071 55.300 -0.077 0.000 1.017 170 M CB 1.203 33.752 32.600 -0.085 0.000 1.568 170 M HN 0.656 nan 8.290 nan 0.000 0.445 171 N N 2.519 121.156 118.700 -0.106 0.000 2.500 171 N HA 0.281 4.992 4.740 -0.048 0.000 0.236 171 N C -0.158 175.207 175.510 -0.242 0.000 1.022 171 N CA 0.039 52.976 53.050 -0.188 0.000 0.935 171 N CB 1.238 39.600 38.487 -0.208 0.000 1.147 171 N HN 0.906 nan 8.380 nan 0.000 0.512 172 G N 1.983 110.626 108.800 -0.261 0.000 4.294 172 G HA2 0.320 4.252 3.960 -0.048 0.000 0.301 172 G HA3 0.320 4.252 3.960 -0.048 0.000 0.301 172 G C 1.159 175.844 174.900 -0.358 0.000 1.321 172 G CA 0.019 44.967 45.100 -0.253 0.000 1.190 172 G HN 0.616 nan 8.290 nan 0.000 0.600 173 A N 1.135 123.648 122.820 -0.511 0.000 1.958 173 A HA -0.122 4.169 4.320 -0.048 0.000 0.221 173 A C 2.205 179.489 177.584 -0.501 0.000 1.178 173 A CA 1.572 53.205 52.037 -0.673 0.000 0.642 173 A CB -0.168 18.117 19.000 -1.192 0.000 0.816 173 A HN 0.428 nan 8.150 nan 0.000 0.453 174 K N -0.905 119.250 120.400 -0.408 0.000 2.365 174 K HA -0.030 4.261 4.320 -0.048 0.000 0.199 174 K C 0.851 177.460 176.600 0.016 0.000 1.045 174 K CA 0.663 56.909 56.287 -0.069 0.000 0.962 174 K CB -0.516 31.965 32.500 -0.033 0.000 0.759 174 K HN 0.805 nan 8.250 nan 0.000 0.469 175 C N 0.131 119.400 119.300 -0.052 0.000 2.358 175 C HA 0.700 5.132 4.460 -0.048 0.000 0.354 175 C C 0.327 175.342 174.990 0.042 0.000 1.183 175 C CA -0.805 58.224 59.018 0.018 0.000 2.150 175 C CB 1.216 28.969 27.740 0.023 0.000 2.361 175 C HN 0.299 nan 8.230 nan 0.000 0.535 176 T N -0.163 114.474 114.554 0.138 0.000 2.883 176 T HA 0.463 4.785 4.350 -0.048 0.000 0.296 176 T C -0.951 173.930 174.700 0.302 0.000 1.117 176 T CA -0.405 61.826 62.100 0.217 0.000 1.006 176 T CB 1.393 70.364 68.868 0.172 0.000 1.191 176 T HN 0.890 nan 8.240 nan 0.000 0.508 177 N N 2.393 121.322 118.700 0.382 0.000 2.500 177 N HA 0.347 5.058 4.740 -0.048 0.000 0.236 177 N C -1.525 174.222 175.510 0.395 0.000 1.022 177 N CA -2.592 50.653 53.050 0.326 0.000 0.935 177 N CB 1.131 39.769 38.487 0.252 0.000 1.147 177 N HN 0.356 nan 8.380 nan 0.000 0.512 178 P HA -0.047 nan 4.420 nan 0.000 0.233 178 P C 0.159 177.567 177.300 0.181 0.000 1.167 178 P CA 0.826 64.094 63.100 0.281 0.000 0.770 178 P CB 0.568 32.373 31.700 0.175 0.000 0.837 179 Q N -0.947 118.947 119.800 0.156 0.000 2.280 179 Q HA 0.044 4.355 4.340 -0.048 0.000 0.201 179 Q C 1.711 177.672 176.000 -0.064 0.000 0.890 179 Q CA 0.044 55.826 55.803 -0.036 0.000 0.947 179 Q CB -0.768 27.875 28.738 -0.158 0.000 1.081 179 Q HN 0.479 nan 8.270 nan 0.000 0.502 180 W N 0.471 121.763 121.300 -0.012 0.000 2.325 180 W HA -0.209 4.422 4.660 -0.048 0.000 0.299 180 W C 0.661 177.168 176.519 -0.020 0.000 1.215 180 W CA 0.915 58.251 57.345 -0.016 0.000 1.244 180 W CB -0.467 29.023 29.460 0.050 0.000 1.140 180 W HN 0.097 nan 8.180 nan 0.000 0.523 181 K N 0.444 120.272 120.400 -0.953 0.000 2.148 181 K HA -0.141 4.150 4.320 -0.048 0.000 0.204 181 K C 1.933 178.307 176.600 -0.377 0.000 1.050 181 K CA 1.652 57.410 56.287 -0.881 0.000 0.942 181 K CB -0.052 31.823 32.500 -1.042 0.000 0.724 181 K HN 0.014 nan 8.250 nan 0.000 0.446 182 E N 0.402 120.425 120.200 -0.295 0.000 2.371 182 E HA -0.109 4.213 4.350 -0.048 0.000 0.194 182 E C 1.375 177.887 176.600 -0.147 0.000 1.012 182 E CA 0.830 57.115 56.400 -0.192 0.000 0.860 182 E CB 0.197 29.790 29.700 -0.178 0.000 0.811 182 E HN 0.411 nan 8.360 nan 0.000 0.502 183 Q N -0.462 119.256 119.800 -0.136 0.000 2.356 183 Q HA 0.193 4.504 4.340 -0.048 0.000 0.205 183 Q C 0.683 176.655 176.000 -0.047 0.000 0.901 183 Q CA 0.417 56.157 55.803 -0.105 0.000 0.938 183 Q CB 0.821 29.476 28.738 -0.138 0.000 1.081 183 Q HN 0.314 nan 8.270 nan 0.000 0.517 184 G N 1.148 109.943 108.800 -0.009 0.000 2.160 184 G HA2 -0.252 3.679 3.960 -0.048 0.000 0.244 184 G HA3 -0.252 3.679 3.960 -0.048 0.000 0.244 184 G C -0.026 174.961 174.900 0.145 0.000 1.022 184 G CA -0.055 45.078 45.100 0.054 0.000 0.741 184 G HN 0.195 nan 8.290 nan 0.000 0.508 185 L N -1.093 120.263 121.223 0.222 0.000 2.488 185 L HA 0.423 4.735 4.340 -0.048 0.000 0.249 185 L C 1.781 178.931 176.870 0.467 0.000 1.151 185 L CA -0.227 54.779 54.840 0.276 0.000 0.806 185 L CB 0.450 42.593 42.059 0.140 0.000 1.261 185 L HN 0.156 nan 8.230 nan 0.000 0.484 186 N N -0.922 118.019 118.700 0.401 0.000 2.207 186 N HA -0.095 4.616 4.740 -0.048 0.000 0.182 186 N C 0.198 175.630 175.510 -0.130 0.000 1.020 186 N CA 0.982 54.174 53.050 0.237 0.000 0.858 186 N CB 0.420 39.028 38.487 0.202 0.000 0.991 186 N HN 0.716 nan 8.380 nan 0.000 0.427 187 S N -1.815 113.649 115.700 -0.393 0.000 2.757 187 S HA 0.142 4.583 4.470 -0.048 0.000 0.285 187 S C 0.280 174.218 174.600 -1.104 0.000 1.196 187 S CA -0.442 57.006 58.200 -1.254 0.000 0.856 187 S CB 0.494 63.349 63.200 -0.576 0.000 1.212 187 S HN 0.309 nan 8.310 nan 0.000 0.516 188 E N 0.511 120.042 120.200 -1.115 0.000 2.418 188 E HA -0.006 4.315 4.350 -0.048 0.000 0.197 188 E C 0.117 176.744 176.600 0.044 0.000 1.026 188 E CA 0.443 56.630 56.400 -0.356 0.000 0.862 188 E CB -0.615 29.030 29.700 -0.091 0.000 0.799 188 E HN 0.572 nan 8.360 nan 0.000 0.518 189 N N 0.619 119.314 118.700 -0.009 0.000 2.434 189 N HA 0.457 5.168 4.740 -0.048 0.000 0.266 189 N C -0.850 174.778 175.510 0.197 0.000 1.223 189 N CA -0.541 52.520 53.050 0.019 0.000 0.972 189 N CB 0.580 39.044 38.487 -0.038 0.000 1.207 189 N HN 0.177 nan 8.380 nan 0.000 0.525 190 F N -3.265 116.674 119.950 -0.018 0.000 2.669 190 F HA 0.516 5.014 4.527 -0.048 0.000 0.315 190 F C -1.910 173.902 175.800 0.019 0.000 1.109 190 F CA -1.173 56.859 58.000 0.052 0.000 1.028 190 F CB 0.710 39.728 39.000 0.030 0.000 1.287 190 F HN 0.100 nan 8.300 nan 0.000 0.452 191 V N 2.775 122.854 119.914 0.275 0.000 2.380 191 V HA 0.805 4.897 4.120 -0.048 0.000 0.272 191 V C -0.076 176.164 176.094 0.243 0.000 1.011 191 V CA -0.335 62.042 62.300 0.128 0.000 0.826 191 V CB 0.685 32.584 31.823 0.126 0.000 1.040 191 V HN 1.202 nan 8.190 nan 0.000 0.441 192 A N 4.237 127.173 122.820 0.194 0.000 2.320 192 A HA 0.995 5.286 4.320 -0.048 0.000 0.334 192 A C -1.132 176.500 177.584 0.080 0.000 1.147 192 A CA -0.404 51.837 52.037 0.339 0.000 0.820 192 A CB 1.111 20.403 19.000 0.486 0.000 1.218 192 A HN 0.571 nan 8.150 nan 0.000 0.482 193 F N 1.191 121.358 119.950 0.362 0.000 2.556 193 F HA 0.455 4.954 4.527 -0.047 0.000 0.314 193 F C 0.182 175.878 175.800 -0.173 0.000 1.106 193 F CA -0.670 57.440 58.000 0.183 0.000 0.911 193 F CB 2.245 41.333 39.000 0.146 0.000 1.190 193 F HN 0.556 nan 8.300 nan 0.000 0.448 194 N N 3.213 121.711 118.700 -0.338 0.000 2.448 194 N HA 0.304 5.015 4.740 -0.048 0.000 0.279 194 N C -0.286 175.008 175.510 -0.360 0.000 1.025 194 N CA -0.316 52.304 53.050 -0.716 0.000 0.898 194 N CB 1.744 39.171 38.487 -1.767 0.000 1.303 194 N HN 0.577 nan 8.380 nan 0.000 0.495 195 L N 2.319 123.418 121.223 -0.207 0.000 2.446 195 L HA 0.144 4.455 4.340 -0.048 0.000 0.219 195 L C 2.073 178.877 176.870 -0.110 0.000 1.116 195 L CA 0.937 55.729 54.840 -0.080 0.000 0.844 195 L CB -0.151 41.906 42.059 -0.003 0.000 0.970 195 L HN 0.531 nan 8.230 nan 0.000 0.457 196 T N -1.009 113.443 114.554 -0.171 0.000 2.851 196 T HA -0.094 4.228 4.350 -0.048 0.000 0.262 196 T C 1.630 176.236 174.700 -0.157 0.000 1.043 196 T CA 1.145 63.168 62.100 -0.127 0.000 1.140 196 T CB 0.006 68.799 68.868 -0.125 0.000 0.872 196 T HN 0.349 nan 8.240 nan 0.000 0.446 197 E N 0.451 120.502 120.200 -0.247 0.000 2.435 197 E HA 0.080 4.401 4.350 -0.048 0.000 0.195 197 E C -0.073 176.346 176.600 -0.302 0.000 1.029 197 E CA -0.115 56.160 56.400 -0.208 0.000 0.865 197 E CB 0.255 29.862 29.700 -0.155 0.000 0.833 197 E HN 0.102 nan 8.360 nan 0.000 0.510 198 R N 0.120 120.346 120.500 -0.458 0.000 3.209 198 R HA -0.164 4.147 4.340 -0.048 0.000 0.252 198 R C -0.487 175.054 176.300 -1.264 0.000 0.958 198 R CA 0.743 56.273 56.100 -0.951 0.000 0.651 198 R CB -2.229 27.700 30.300 -0.618 0.000 1.142 198 R HN 0.305 nan 8.270 nan 0.000 0.441 199 M N -0.104 119.011 119.600 -0.808 0.000 2.575 199 M HA 0.311 4.762 4.480 -0.048 0.000 0.284 199 M C -1.175 175.208 176.300 0.138 0.000 1.253 199 M CA -0.596 54.531 55.300 -0.288 0.000 0.861 199 M CB 2.677 35.291 32.600 0.023 0.000 1.733 199 M HN 0.224 nan 8.290 nan 0.000 0.462 200 Q N 3.427 123.344 119.800 0.196 0.000 2.321 200 Q HA 0.629 4.940 4.340 -0.048 0.000 0.270 200 Q C -2.215 173.798 176.000 0.022 0.000 1.032 200 Q CA -0.635 55.206 55.803 0.063 0.000 0.784 200 Q CB 1.925 30.648 28.738 -0.024 0.000 1.264 200 Q HN 0.762 nan 8.270 nan 0.000 0.448 201 L N 5.146 126.375 121.223 0.011 0.000 2.322 201 L HA 0.605 4.916 4.340 -0.048 0.000 0.281 201 L C -0.581 176.268 176.870 -0.034 0.000 1.014 201 L CA -0.756 54.080 54.840 -0.006 0.000 0.815 201 L CB 1.689 43.726 42.059 -0.037 0.000 1.247 201 L HN 0.599 nan 8.230 nan 0.000 0.421 202 I N 1.993 122.464 120.570 -0.165 0.000 2.465 202 I HA 0.650 4.792 4.170 -0.048 0.000 0.291 202 I C 0.123 175.847 176.117 -0.655 0.000 1.014 202 I CA -0.401 60.683 61.300 -0.360 0.000 1.093 202 I CB 2.171 40.005 38.000 -0.278 0.000 1.267 202 I HN 0.658 nan 8.210 nan 0.000 0.431 203 G N 2.493 110.569 108.800 -1.207 0.000 2.719 203 G HA2 0.523 4.454 3.960 -0.048 0.000 0.298 203 G HA3 0.523 4.454 3.960 -0.048 0.000 0.298 203 G C 0.367 174.790 174.900 -0.794 0.000 1.433 203 G CA 0.042 44.354 45.100 -1.314 0.000 1.034 203 G HN 0.961 nan 8.290 nan 0.000 0.517 204 G N 0.671 109.242 108.800 -0.382 0.000 2.396 204 G HA2 -0.198 3.733 3.960 -0.048 0.000 0.242 204 G HA3 -0.198 3.733 3.960 -0.048 0.000 0.242 204 G C 0.872 175.798 174.900 0.043 0.000 1.069 204 G CA 1.209 46.255 45.100 -0.090 0.000 0.633 204 G HN 1.745 nan 8.290 nan 0.000 0.517 205 T N -0.776 113.643 114.554 -0.224 0.000 2.799 205 T HA 0.505 4.826 4.350 -0.048 0.000 0.286 205 T C 0.876 175.568 174.700 -0.014 0.000 0.973 205 T CA 0.282 62.264 62.100 -0.197 0.000 1.035 205 T CB 0.721 69.103 68.868 -0.811 0.000 0.932 205 T HN 0.309 nan 8.240 nan 0.000 0.469 206 W N 2.797 124.118 121.300 0.036 0.000 2.812 206 W HA 0.271 4.902 4.660 -0.048 0.000 0.263 206 W C 0.366 176.962 176.519 0.127 0.000 1.284 206 W CA -0.686 56.697 57.345 0.063 0.000 1.430 206 W CB -0.566 29.011 29.460 0.196 0.000 1.088 206 W HN 0.721 nan 8.180 nan 0.000 0.623 207 Y N 2.083 122.524 120.300 0.236 0.000 2.887 207 Y HA 0.046 4.568 4.550 -0.048 0.000 0.350 207 Y C 1.641 177.495 175.900 -0.076 0.000 1.294 207 Y CA 0.598 58.770 58.100 0.121 0.000 1.622 207 Y CB 0.542 39.059 38.460 0.095 0.000 1.201 207 Y HN 0.050 nan 8.280 nan 0.000 0.546 208 G N 4.025 112.395 108.800 -0.716 0.000 2.471 208 G HA2 -0.213 3.719 3.960 -0.048 0.000 0.219 208 G HA3 -0.213 3.719 3.960 -0.048 0.000 0.219 208 G C 1.645 175.771 174.900 -1.291 0.000 1.125 208 G CA 0.529 44.895 45.100 -1.224 0.000 0.775 208 G HN 0.942 nan 8.290 nan 0.000 0.548 209 G N 0.706 108.676 108.800 -1.384 0.000 2.479 209 G HA2 -0.140 3.791 3.960 -0.048 0.000 0.220 209 G HA3 -0.140 3.791 3.960 -0.048 0.000 0.220 209 G C 1.563 176.446 174.900 -0.028 0.000 1.115 209 G CA 0.849 45.628 45.100 -0.535 0.000 0.757 209 G HN 0.410 nan 8.290 nan 0.000 0.560 210 E N 0.183 120.380 120.200 -0.005 0.000 2.150 210 E HA -0.045 4.276 4.350 -0.048 0.000 0.193 210 E C 2.539 179.238 176.600 0.166 0.000 0.985 210 E CA 0.682 57.162 56.400 0.133 0.000 0.814 210 E CB -0.229 29.510 29.700 0.065 0.000 0.752 210 E HN 0.530 nan 8.360 nan 0.000 0.466 211 M N 0.273 119.943 119.600 0.117 0.000 2.236 211 M HA -0.057 4.394 4.480 -0.048 0.000 0.266 211 M C 2.399 178.981 176.300 0.470 0.000 1.070 211 M CA 0.999 56.467 55.300 0.280 0.000 1.137 211 M CB -0.167 32.583 32.600 0.250 0.000 1.378 211 M HN -0.073 nan 8.290 nan 0.000 0.426 212 K N 0.888 121.536 120.400 0.412 0.000 1.984 212 K HA -0.142 4.149 4.320 -0.048 0.000 0.209 212 K C 1.906 178.655 176.600 0.248 0.000 1.046 212 K CA 1.230 57.712 56.287 0.326 0.000 0.934 212 K CB 0.112 32.683 32.500 0.120 0.000 0.717 212 K HN 0.000 nan 8.250 nan 0.000 0.438 213 K N 0.107 120.624 120.400 0.194 0.000 2.288 213 K HA -0.026 4.265 4.320 -0.048 0.000 0.201 213 K C 2.069 178.866 176.600 0.329 0.000 1.048 213 K CA 1.124 57.515 56.287 0.174 0.000 0.956 213 K CB -0.240 32.342 32.500 0.137 0.000 0.746 213 K HN 0.451 nan 8.250 nan 0.000 0.461 214 G N 0.694 109.739 108.800 0.408 0.000 2.403 214 G HA2 -0.183 3.748 3.960 -0.048 0.000 0.216 214 G HA3 -0.183 3.748 3.960 -0.048 0.000 0.216 214 G C 1.460 176.607 174.900 0.412 0.000 1.154 214 G CA 0.235 45.672 45.100 0.562 0.000 0.784 214 G HN 0.106 nan 8.290 nan 0.000 0.538 215 M N -0.231 119.590 119.600 0.369 0.000 2.349 215 M HA 0.223 4.675 4.480 -0.048 0.000 0.266 215 M C 2.124 178.570 176.300 0.243 0.000 1.076 215 M CA 0.110 55.554 55.300 0.240 0.000 1.126 215 M CB -0.983 31.868 32.600 0.419 0.000 1.392 215 M HN 0.261 nan 8.290 nan 0.000 0.440 216 F N 1.306 121.332 119.950 0.127 0.000 2.134 216 F HA -0.116 4.382 4.527 -0.049 0.000 0.299 216 F C 2.317 178.194 175.800 0.128 0.000 1.097 216 F CA 1.258 59.329 58.000 0.118 0.000 1.264 216 F CB -0.632 38.359 39.000 -0.016 0.000 1.001 216 F HN 0.081 nan 8.300 nan 0.000 0.479 217 S N 0.229 115.949 115.700 0.033 0.000 2.399 217 S HA -0.180 4.261 4.470 -0.048 0.000 0.231 217 S C 2.031 176.601 174.600 -0.050 0.000 1.022 217 S CA 1.383 59.535 58.200 -0.080 0.000 0.983 217 S CB -0.238 62.908 63.200 -0.090 0.000 0.803 217 S HN 0.302 nan 8.310 nan 0.000 0.480 218 M N 0.433 120.014 119.600 -0.032 0.000 2.200 218 M HA 0.137 4.588 4.480 -0.048 0.000 0.265 218 M C 1.925 178.253 176.300 0.046 0.000 1.066 218 M CA 1.129 56.418 55.300 -0.019 0.000 1.127 218 M CB -1.042 31.401 32.600 -0.261 0.000 1.379 218 M HN 0.298 nan 8.290 nan 0.000 0.420 219 M N 0.253 119.856 119.600 0.006 0.000 2.175 219 M HA -0.121 4.331 4.480 -0.048 0.000 0.264 219 M C 1.489 177.852 176.300 0.105 0.000 1.063 219 M CA 1.165 56.458 55.300 -0.013 0.000 1.119 219 M CB -1.556 30.917 32.600 -0.212 0.000 1.377 219 M HN 0.247 nan 8.290 nan 0.000 0.415 220 N N -0.467 118.282 118.700 0.083 0.000 2.453 220 N HA -0.160 4.552 4.740 -0.048 0.000 0.183 220 N C 1.481 177.102 175.510 0.185 0.000 1.041 220 N CA 0.889 54.033 53.050 0.156 0.000 0.900 220 N CB -0.213 38.243 38.487 -0.052 0.000 0.961 220 N HN 0.452 nan 8.380 nan 0.000 0.443 221 Y N 0.264 120.554 120.300 -0.016 0.000 2.301 221 Y HA 0.107 4.628 4.550 -0.048 0.000 0.295 221 Y C 1.777 177.656 175.900 -0.036 0.000 1.126 221 Y CA 0.496 58.546 58.100 -0.085 0.000 1.154 221 Y CB -0.286 38.126 38.460 -0.082 0.000 1.075 221 Y HN -0.191 nan 8.280 nan 0.000 0.534 222 L N -0.193 120.992 121.223 -0.064 0.000 2.027 222 L HA -0.150 4.161 4.340 -0.048 0.000 0.206 222 L C 2.236 179.059 176.870 -0.079 0.000 1.074 222 L CA 1.311 56.093 54.840 -0.098 0.000 0.745 222 L CB -1.547 40.545 42.059 0.056 0.000 0.898 222 L HN 0.251 nan 8.230 nan 0.000 0.433 223 L N -0.287 120.943 121.223 0.011 0.000 1.976 223 L HA -0.130 4.182 4.340 -0.048 0.000 0.209 223 L C -0.239 176.641 176.870 0.017 0.000 1.071 223 L CA 2.229 57.115 54.840 0.077 0.000 0.746 223 L CB -2.128 40.062 42.059 0.218 0.000 0.890 223 L HN 0.162 nan 8.230 nan 0.000 0.432 224 P HA -0.148 nan 4.420 nan 0.000 0.219 224 P C 1.928 179.133 177.300 -0.159 0.000 1.146 224 P CA 1.192 64.209 63.100 -0.138 0.000 0.808 224 P CB 0.000 31.490 31.700 -0.350 0.000 0.779 225 L N -1.081 120.024 121.223 -0.195 0.000 2.362 225 L HA -0.089 4.223 4.340 -0.048 0.000 0.219 225 L C 1.728 178.538 176.870 -0.101 0.000 1.134 225 L CA 1.294 56.025 54.840 -0.182 0.000 0.807 225 L CB -0.580 41.322 42.059 -0.261 0.000 0.927 225 L HN -0.005 nan 8.230 nan 0.000 0.447 226 K N -0.204 120.159 120.400 -0.062 0.000 2.358 226 K HA 0.233 4.525 4.320 -0.048 0.000 0.197 226 K C 1.046 177.647 176.600 0.001 0.000 1.025 226 K CA 0.514 56.790 56.287 -0.017 0.000 1.104 226 K CB 0.759 33.268 32.500 0.014 0.000 0.855 226 K HN 0.258 nan 8.250 nan 0.000 0.531 227 G N 2.102 110.893 108.800 -0.016 0.000 2.137 227 G HA2 -0.244 3.688 3.960 -0.048 0.000 0.237 227 G HA3 -0.244 3.688 3.960 -0.048 0.000 0.237 227 G C -0.041 174.881 174.900 0.038 0.000 1.002 227 G CA -0.184 44.912 45.100 -0.007 0.000 0.702 227 G HN 0.246 nan 8.290 nan 0.000 0.515 228 I N 0.895 121.516 120.570 0.085 0.000 2.404 228 I HA 0.600 4.741 4.170 -0.048 0.000 0.293 228 I C 0.827 177.062 176.117 0.197 0.000 0.992 228 I CA -0.830 60.581 61.300 0.185 0.000 1.149 228 I CB 1.901 40.075 38.000 0.289 0.000 1.315 228 I HN 0.254 nan 8.210 nan 0.000 0.446 229 A N 4.557 127.515 122.820 0.231 0.000 2.454 229 A HA 0.355 4.647 4.320 -0.048 0.000 0.260 229 A C 0.094 177.886 177.584 0.346 0.000 1.106 229 A CA 0.069 52.274 52.037 0.280 0.000 0.780 229 A CB 0.409 19.597 19.000 0.313 0.000 1.044 229 A HN 0.626 nan 8.150 nan 0.000 0.498 230 S N 2.696 118.645 115.700 0.415 0.000 2.474 230 S HA 0.678 5.120 4.470 -0.048 0.000 0.321 230 S C -0.388 174.519 174.600 0.510 0.000 1.080 230 S CA -0.539 57.947 58.200 0.477 0.000 1.106 230 S CB -0.100 63.415 63.200 0.525 0.000 0.984 230 S HN 0.611 nan 8.310 nan 0.000 0.464 231 M N 3.928 123.771 119.600 0.405 0.000 2.535 231 M HA 0.355 4.807 4.480 -0.048 0.000 0.314 231 M C -0.350 176.231 176.300 0.469 0.000 1.153 231 M CA -0.682 54.907 55.300 0.482 0.000 0.924 231 M CB 2.056 34.805 32.600 0.248 0.000 1.710 231 M HN 0.653 nan 8.290 nan 0.000 0.451 232 H N 2.810 122.168 119.070 0.481 0.000 2.788 232 H HA 0.481 5.008 4.556 -0.048 0.000 0.254 232 H C -1.457 173.881 175.328 0.016 0.000 1.541 232 H CA -0.604 55.647 56.048 0.337 0.000 1.295 232 H CB 0.335 30.455 29.762 0.596 0.000 1.592 232 H HN 0.892 nan 8.280 nan 0.000 0.545 233 C N 2.234 121.373 119.300 -0.269 0.000 3.239 233 C HA 0.664 5.095 4.460 -0.048 0.000 0.317 233 C C 0.118 174.970 174.990 -0.230 0.000 1.310 233 C CA -0.752 58.002 59.018 -0.439 0.000 1.371 233 C CB 1.328 28.503 27.740 -0.941 0.000 1.714 233 C HN 0.709 nan 8.230 nan 0.000 0.473 234 S N 1.519 117.098 115.700 -0.201 0.000 2.738 234 S HA 0.950 5.391 4.470 -0.048 0.000 0.284 234 S C -0.271 174.157 174.600 -0.287 0.000 1.146 234 S CA 0.088 58.199 58.200 -0.148 0.000 0.997 234 S CB 1.484 64.592 63.200 -0.154 0.000 1.081 234 S HN 2.678 nan 8.310 nan 0.000 0.553 235 A N 0.976 123.623 122.820 -0.289 0.000 2.582 235 A HA 0.682 4.973 4.320 -0.048 0.000 0.297 235 A C -1.039 176.470 177.584 -0.125 0.000 1.059 235 A CA -0.958 50.901 52.037 -0.297 0.000 0.705 235 A CB 0.630 19.161 19.000 -0.782 0.000 1.279 235 A HN 1.165 nan 8.150 nan 0.000 0.404 236 N N -0.278 118.400 118.700 -0.037 0.000 2.732 236 N HA 0.756 5.468 4.740 -0.048 0.000 0.259 236 N C -1.360 174.128 175.510 -0.035 0.000 1.402 236 N CA -0.901 52.138 53.050 -0.020 0.000 0.829 236 N CB 2.156 40.650 38.487 0.013 0.000 1.495 236 N HN 0.510 nan 8.380 nan 0.000 0.511 237 V N -0.777 119.119 119.914 -0.029 0.000 2.823 237 V HA 0.731 4.823 4.120 -0.048 0.000 0.312 237 V C 0.735 176.818 176.094 -0.019 0.000 1.072 237 V CA -0.730 61.550 62.300 -0.033 0.000 0.937 237 V CB 1.324 33.127 31.823 -0.033 0.000 1.013 237 V HN 0.921 nan 8.190 nan 0.000 0.430 238 G N 0.278 109.066 108.800 -0.020 0.000 2.537 238 G HA2 0.425 4.356 3.960 -0.048 0.000 0.297 238 G HA3 0.425 4.356 3.960 -0.048 0.000 0.297 238 G C 0.374 175.267 174.900 -0.012 0.000 1.310 238 G CA -0.234 44.857 45.100 -0.015 0.000 1.027 238 G HN 0.643 nan 8.290 nan 0.000 0.505 239 E N -0.447 119.747 120.200 -0.010 0.000 2.265 239 E HA -0.070 4.252 4.350 -0.048 0.000 0.196 239 E C 1.925 178.522 176.600 -0.005 0.000 0.996 239 E CA 0.777 57.173 56.400 -0.007 0.000 0.832 239 E CB 0.112 29.808 29.700 -0.007 0.000 0.756 239 E HN 0.463 nan 8.360 nan 0.000 0.491 240 K N -0.916 119.480 120.400 -0.006 0.000 2.404 240 K HA 0.124 4.415 4.320 -0.048 0.000 0.194 240 K C 0.984 177.584 176.600 -0.000 0.000 1.023 240 K CA 0.481 56.767 56.287 -0.003 0.000 1.094 240 K CB 0.691 33.188 32.500 -0.004 0.000 0.841 240 K HN 0.143 nan 8.250 nan 0.000 0.523 241 G N 2.841 111.639 108.800 -0.003 0.000 2.175 241 G HA2 -0.225 3.707 3.960 -0.048 0.000 0.244 241 G HA3 -0.225 3.707 3.960 -0.048 0.000 0.244 241 G C -0.478 174.417 174.900 -0.008 0.000 0.982 241 G CA 0.166 45.265 45.100 -0.002 0.000 0.641 241 G HN 0.506 nan 8.290 nan 0.000 0.527 242 D N 0.990 121.381 120.400 -0.015 0.000 2.338 242 D HA 0.396 5.007 4.640 -0.048 0.000 0.255 242 D C 0.393 176.663 176.300 -0.050 0.000 1.237 242 D CA -0.337 53.648 54.000 -0.025 0.000 0.883 242 D CB 1.684 42.470 40.800 -0.023 0.000 1.087 242 D HN 0.162 nan 8.370 nan 0.000 0.485 243 V N 1.374 121.244 119.914 -0.074 0.000 2.509 243 V HA 0.614 4.706 4.120 -0.048 0.000 0.284 243 V C 0.522 176.515 176.094 -0.168 0.000 1.047 243 V CA -0.757 61.467 62.300 -0.128 0.000 0.952 243 V CB 1.069 32.781 31.823 -0.184 0.000 0.988 243 V HN 0.854 nan 8.190 nan 0.000 0.469 244 A N 4.563 127.270 122.820 -0.189 0.000 2.371 244 A HA 0.892 5.184 4.320 -0.048 0.000 0.311 244 A C -0.670 176.692 177.584 -0.369 0.000 1.068 244 A CA -0.597 51.260 52.037 -0.300 0.000 0.744 244 A CB 1.855 20.655 19.000 -0.333 0.000 1.239 244 A HN 1.192 nan 8.150 nan 0.000 0.435 245 V N -0.808 118.828 119.914 -0.463 0.000 2.628 245 V HA 0.852 4.943 4.120 -0.048 0.000 0.306 245 V C -1.034 174.792 176.094 -0.447 0.000 1.045 245 V CA -0.829 61.238 62.300 -0.388 0.000 0.905 245 V CB 1.049 32.663 31.823 -0.348 0.000 0.997 245 V HN 0.633 nan 8.190 nan 0.000 0.436 246 F N 3.508 123.329 119.950 -0.215 0.000 2.434 246 F HA 0.683 5.182 4.527 -0.046 0.000 0.355 246 F C -0.151 175.563 175.800 -0.144 0.000 1.115 246 F CA -0.464 57.474 58.000 -0.103 0.000 1.010 246 F CB 1.227 40.151 39.000 -0.127 0.000 1.234 246 F HN 0.403 nan 8.300 nan 0.000 0.439 247 F N 1.251 121.269 119.950 0.113 0.000 2.368 247 F HA 0.807 5.308 4.527 -0.043 0.000 0.315 247 F C 0.843 176.489 175.800 -0.257 0.000 1.145 247 F CA -0.224 57.770 58.000 -0.010 0.000 1.095 247 F CB 1.555 40.597 39.000 0.070 0.000 1.286 247 F HN 0.558 nan 8.300 nan 0.000 0.530 248 G N 0.581 109.342 108.800 -0.064 0.000 2.352 248 G HA2 0.247 4.179 3.960 -0.048 0.000 0.305 248 G HA3 0.247 4.179 3.960 -0.048 0.000 0.305 248 G C -1.632 173.346 174.900 0.129 0.000 1.537 248 G CA -1.193 43.846 45.100 -0.103 0.000 0.959 248 G HN 0.611 nan 8.290 nan 0.000 0.668 249 L N 0.267 121.643 121.223 0.254 0.000 2.543 249 L HA 0.602 4.913 4.340 -0.048 0.000 0.231 249 L C 1.652 178.654 176.870 0.218 0.000 1.194 249 L CA -0.476 54.551 54.840 0.311 0.000 0.823 249 L CB 0.818 43.021 42.059 0.240 0.000 1.374 249 L HN 0.646 nan 8.230 nan 0.000 0.507 250 S N -0.319 115.535 115.700 0.256 0.000 2.549 250 S HA 0.260 4.701 4.470 -0.048 0.000 0.286 250 S C 0.937 175.596 174.600 0.098 0.000 1.314 250 S CA 0.305 58.616 58.200 0.186 0.000 1.062 250 S CB 0.144 63.464 63.200 0.200 0.000 0.865 250 S HN 0.922 nan 8.310 nan 0.000 0.498 251 G N 3.109 111.941 108.800 0.053 0.000 2.168 251 G HA2 -0.312 3.620 3.960 -0.048 0.000 0.263 251 G HA3 -0.312 3.620 3.960 -0.048 0.000 0.263 251 G C 0.762 175.660 174.900 -0.004 0.000 0.977 251 G CA 1.190 46.301 45.100 0.018 0.000 0.659 251 G HN 1.340 nan 8.290 nan 0.000 0.533 252 T N -2.801 111.752 114.554 -0.001 0.000 3.081 252 T HA 0.439 4.760 4.350 -0.048 0.000 0.255 252 T C 2.124 176.790 174.700 -0.057 0.000 1.113 252 T CA 1.545 63.633 62.100 -0.020 0.000 1.082 252 T CB 0.433 69.306 68.868 0.009 0.000 0.939 252 T HN 2.130 nan 8.240 nan 0.000 0.506 253 G N 1.281 110.035 108.800 -0.077 0.000 2.183 253 G HA2 -0.193 3.738 3.960 -0.048 0.000 0.168 253 G HA3 -0.193 3.738 3.960 -0.048 0.000 0.168 253 G C 0.783 175.582 174.900 -0.168 0.000 1.008 253 G CA 0.120 45.149 45.100 -0.117 0.000 0.677 253 G HN 0.462 nan 8.290 nan 0.000 0.498 254 K N -0.092 120.217 120.400 -0.152 0.000 2.063 254 K HA -0.080 4.211 4.320 -0.048 0.000 0.208 254 K C 2.443 178.886 176.600 -0.261 0.000 1.048 254 K CA 1.886 58.051 56.287 -0.205 0.000 0.928 254 K CB -0.243 32.152 32.500 -0.175 0.000 0.713 254 K HN 0.357 nan 8.250 nan 0.000 0.442 255 T N 0.446 114.886 114.554 -0.190 0.000 2.809 255 T HA -0.115 4.206 4.350 -0.048 0.000 0.260 255 T C 2.164 176.758 174.700 -0.177 0.000 1.039 255 T CA 1.833 63.832 62.100 -0.168 0.000 1.141 255 T CB -0.368 68.428 68.868 -0.120 0.000 0.869 255 T HN 0.494 nan 8.240 nan 0.000 0.437 256 T N 1.280 115.734 114.554 -0.166 0.000 2.833 256 T HA 0.029 4.350 4.350 -0.048 0.000 0.269 256 T C 1.895 176.472 174.700 -0.205 0.000 1.054 256 T CA 0.917 62.922 62.100 -0.158 0.000 1.135 256 T CB -0.566 68.222 68.868 -0.134 0.000 0.869 256 T HN 0.305 nan 8.240 nan 0.000 0.466 257 L N 1.393 122.439 121.223 -0.295 0.000 2.354 257 L HA 0.163 4.475 4.340 -0.048 0.000 0.212 257 L C 3.031 179.561 176.870 -0.568 0.000 1.091 257 L CA 0.894 55.498 54.840 -0.393 0.000 0.828 257 L CB -0.348 41.459 42.059 -0.419 0.000 0.973 257 L HN 0.421 nan 8.230 nan 0.000 0.461 258 S N -2.083 113.237 115.700 -0.635 0.000 2.470 258 S HA -0.042 4.399 4.470 -0.048 0.000 0.225 258 S C 1.163 175.606 174.600 -0.262 0.000 1.006 258 S CA 0.220 58.082 58.200 -0.562 0.000 0.934 258 S CB -0.525 62.391 63.200 -0.473 0.000 0.778 258 S HN 0.226 nan 8.310 nan 0.000 0.517 259 T N 3.565 117.993 114.554 -0.209 0.000 3.781 259 T HA 0.258 4.580 4.350 -0.048 0.000 0.286 259 T C -0.824 173.808 174.700 -0.114 0.000 1.277 259 T CA -0.165 61.861 62.100 -0.122 0.000 1.136 259 T CB -0.275 68.541 68.868 -0.088 0.000 1.202 259 T HN 0.248 nan 8.240 nan 0.000 0.884 260 D N 3.119 123.458 120.400 -0.102 0.000 2.344 260 D HA 0.254 4.865 4.640 -0.048 0.000 0.239 260 D C -1.326 174.942 176.300 -0.054 0.000 1.064 260 D CA -2.428 51.524 54.000 -0.079 0.000 0.829 260 D CB 2.268 43.024 40.800 -0.073 0.000 1.129 260 D HN 0.077 nan 8.370 nan 0.000 0.506 261 P HA -0.132 nan 4.420 nan 0.000 0.225 261 P C 0.586 177.868 177.300 -0.029 0.000 1.148 261 P CA 0.899 63.977 63.100 -0.037 0.000 0.779 261 P CB 0.210 31.887 31.700 -0.038 0.000 0.780 262 K N -0.944 119.438 120.400 -0.030 0.000 2.404 262 K HA 0.175 4.466 4.320 -0.048 0.000 0.194 262 K C 0.878 177.466 176.600 -0.019 0.000 1.023 262 K CA -0.097 56.176 56.287 -0.023 0.000 1.094 262 K CB 0.292 32.778 32.500 -0.024 0.000 0.841 262 K HN 0.048 nan 8.250 nan 0.000 0.523 263 R N 1.093 121.581 120.500 -0.020 0.000 2.750 263 R HA 0.349 4.660 4.340 -0.048 0.000 0.281 263 R C -0.921 175.370 176.300 -0.015 0.000 0.972 263 R CA -0.950 55.141 56.100 -0.015 0.000 0.912 263 R CB 1.939 32.234 30.300 -0.007 0.000 1.187 263 R HN -0.006 nan 8.270 nan 0.000 0.464 264 R N 1.895 122.389 120.500 -0.010 0.000 2.296 264 R HA 0.093 4.404 4.340 -0.048 0.000 0.323 264 R C -0.275 176.020 176.300 -0.007 0.000 1.067 264 R CA -0.503 55.594 56.100 -0.005 0.000 0.946 264 R CB 0.353 30.653 30.300 -0.000 0.000 0.991 264 R HN 0.244 nan 8.270 nan 0.000 0.448 265 L N 4.920 126.140 121.223 -0.005 0.000 2.462 265 L HA 0.065 4.376 4.340 -0.048 0.000 0.272 265 L C 0.704 177.582 176.870 0.013 0.000 1.166 265 L CA 0.746 55.581 54.840 -0.007 0.000 0.880 265 L CB 0.484 42.539 42.059 -0.008 0.000 1.142 265 L HN 0.684 nan 8.230 nan 0.000 0.473 266 I N 3.572 124.152 120.570 0.016 0.000 2.556 266 I HA 0.318 4.460 4.170 -0.048 0.000 0.251 266 I C 1.151 177.347 176.117 0.131 0.000 1.105 266 I CA 0.645 61.982 61.300 0.061 0.000 1.436 266 I CB -0.187 37.833 38.000 0.032 0.000 1.139 266 I HN 0.755 nan 8.210 nan 0.000 0.438 267 G N 0.242 109.154 108.800 0.187 0.000 2.559 267 G HA2 0.244 4.175 3.960 -0.048 0.000 0.291 267 G HA3 0.244 4.175 3.960 -0.048 0.000 0.291 267 G C -1.272 173.703 174.900 0.125 0.000 1.424 267 G CA 0.098 45.296 45.100 0.163 0.000 0.786 267 G HN 0.141 nan 8.290 nan 0.000 0.485 268 D N -1.963 118.446 120.400 0.014 0.000 2.520 268 D HA 0.201 4.813 4.640 -0.048 0.000 0.223 268 D C 0.398 176.639 176.300 -0.098 0.000 1.186 268 D CA 0.403 54.369 54.000 -0.057 0.000 0.821 268 D CB 1.434 42.170 40.800 -0.107 0.000 1.072 268 D HN 0.388 nan 8.370 nan 0.000 0.518 269 D N -0.331 119.994 120.400 -0.125 0.000 1.979 269 D HA 0.063 4.675 4.640 -0.048 0.000 0.399 269 D C -0.732 175.365 176.300 -0.340 0.000 1.016 269 D CA 0.243 54.114 54.000 -0.215 0.000 0.928 269 D CB 0.736 41.409 40.800 -0.211 0.000 1.739 269 D HN 0.062 nan 8.370 nan 0.000 0.537 270 E N -0.169 119.702 120.200 -0.547 0.000 2.260 270 E HA 0.494 4.816 4.350 -0.048 0.000 0.266 270 E C -1.355 174.536 176.600 -1.183 0.000 0.887 270 E CA -0.584 55.334 56.400 -0.804 0.000 0.777 270 E CB 1.943 31.130 29.700 -0.855 0.000 1.205 270 E HN 0.185 nan 8.360 nan 0.000 0.414 271 H N 0.201 118.699 119.070 -0.954 0.000 2.895 271 H HA 0.642 5.169 4.556 -0.047 0.000 0.373 271 H C -0.184 174.528 175.328 -1.026 0.000 1.174 271 H CA -0.781 54.649 56.048 -1.030 0.000 1.144 271 H CB 2.173 31.581 29.762 -0.590 0.000 1.793 271 H HN 0.573 nan 8.280 nan 0.000 0.551 272 G N -0.079 108.066 108.800 -1.093 0.000 2.489 272 G HA2 0.391 4.322 3.960 -0.048 0.000 0.327 272 G HA3 0.391 4.322 3.960 -0.048 0.000 0.327 272 G C -1.701 172.921 174.900 -0.463 0.000 1.189 272 G CA -0.533 44.083 45.100 -0.807 0.000 0.962 272 G HN 0.462 nan 8.290 nan 0.000 0.486 273 W N 2.707 123.953 121.300 -0.090 0.000 2.631 273 W HA 0.391 5.022 4.660 -0.048 0.000 0.321 273 W C -1.099 175.566 176.519 0.244 0.000 1.004 273 W CA -1.587 55.817 57.345 0.098 0.000 1.291 273 W CB 1.273 30.784 29.460 0.084 0.000 1.300 273 W HN 0.771 nan 8.180 nan 0.000 0.422 274 D N 1.535 122.363 120.400 0.713 0.000 2.624 274 D HA 0.246 4.858 4.640 -0.048 0.000 0.257 274 D C 0.630 177.159 176.300 0.383 0.000 1.167 274 D CA -0.212 54.063 54.000 0.458 0.000 1.086 274 D CB 0.490 41.522 40.800 0.386 0.000 1.210 274 D HN 0.064 nan 8.370 nan 0.000 0.631 275 D N -0.747 119.809 120.400 0.261 0.000 2.178 275 D HA -0.098 4.514 4.640 -0.048 0.000 0.201 275 D C 1.077 177.561 176.300 0.306 0.000 0.980 275 D CA 1.069 55.233 54.000 0.273 0.000 0.842 275 D CB -0.064 40.833 40.800 0.161 0.000 0.948 275 D HN 0.342 nan 8.370 nan 0.000 0.472 276 D N -0.616 119.877 120.400 0.155 0.000 2.249 276 D HA 0.178 4.789 4.640 -0.048 0.000 0.205 276 D C 1.399 177.571 176.300 -0.214 0.000 0.962 276 D CA 1.085 55.116 54.000 0.051 0.000 0.860 276 D CB 0.851 41.671 40.800 0.032 0.000 0.955 276 D HN 0.280 nan 8.370 nan 0.000 0.505 277 G N -0.534 108.137 108.800 -0.214 0.000 2.302 277 G HA2 0.000 3.932 3.960 -0.048 0.000 0.264 277 G HA3 0.000 3.932 3.960 -0.048 0.000 0.264 277 G C -1.383 173.463 174.900 -0.090 0.000 1.335 277 G CA -0.553 44.305 45.100 -0.403 0.000 0.982 277 G HN -0.014 nan 8.290 nan 0.000 0.473 278 V N 1.326 121.049 119.914 -0.319 0.000 2.461 278 V HA 0.637 4.728 4.120 -0.048 0.000 0.275 278 V C 0.020 176.150 176.094 0.060 0.000 1.047 278 V CA 0.196 62.334 62.300 -0.269 0.000 0.955 278 V CB 0.026 31.538 31.823 -0.518 0.000 0.988 278 V HN 0.998 nan 8.190 nan 0.000 0.471 279 F N 1.985 121.949 119.950 0.023 0.000 2.576 279 F HA 0.568 5.067 4.527 -0.047 0.000 0.313 279 F C -0.346 175.488 175.800 0.056 0.000 1.078 279 F CA -1.166 56.880 58.000 0.077 0.000 0.921 279 F CB 1.381 40.442 39.000 0.102 0.000 1.232 279 F HN 0.417 nan 8.300 nan 0.000 0.459 280 N N 1.947 120.725 118.700 0.130 0.000 2.530 280 N HA 0.293 5.004 4.740 -0.048 0.000 0.277 280 N C 0.054 175.621 175.510 0.095 0.000 1.168 280 N CA -0.672 52.222 53.050 -0.261 0.000 0.979 280 N CB 0.842 39.238 38.487 -0.153 0.000 1.141 280 N HN 0.777 nan 8.380 nan 0.000 0.459 281 F N 0.316 120.135 119.950 -0.218 0.000 2.446 281 F HA 0.114 4.612 4.527 -0.047 0.000 0.292 281 F C 0.838 176.593 175.800 -0.075 0.000 1.096 281 F CA -0.135 57.840 58.000 -0.041 0.000 1.438 281 F CB 0.385 39.343 39.000 -0.071 0.000 1.107 281 F HN 0.430 nan 8.300 nan 0.000 0.546 282 E N -0.275 119.904 120.200 -0.034 0.000 2.292 282 E HA 0.313 4.634 4.350 -0.048 0.000 0.258 282 E C 0.399 176.939 176.600 -0.100 0.000 1.115 282 E CA -0.260 56.029 56.400 -0.185 0.000 0.929 282 E CB 1.049 30.536 29.700 -0.355 0.000 1.161 282 E HN 0.113 nan 8.360 nan 0.000 0.453 283 G N -0.180 108.540 108.800 -0.133 0.000 3.519 283 G HA2 0.448 4.379 3.960 -0.048 0.000 0.269 283 G HA3 0.448 4.379 3.960 -0.048 0.000 0.269 283 G C 0.110 174.940 174.900 -0.117 0.000 1.028 283 G CA 0.339 45.412 45.100 -0.046 0.000 0.809 283 G HN 0.563 nan 8.290 nan 0.000 0.521 284 G N -1.375 107.288 108.800 -0.229 0.000 2.606 284 G HA2 0.447 4.378 3.960 -0.048 0.000 0.300 284 G HA3 0.447 4.378 3.960 -0.048 0.000 0.300 284 G C -1.580 173.099 174.900 -0.368 0.000 1.360 284 G CA -0.439 44.482 45.100 -0.298 0.000 0.783 284 G HN 0.252 nan 8.290 nan 0.000 0.484 285 C N -0.905 118.076 119.300 -0.532 0.000 2.561 285 C HA 0.701 5.132 4.460 -0.048 0.000 0.319 285 C C -1.170 173.439 174.990 -0.635 0.000 1.198 285 C CA -0.577 58.108 59.018 -0.555 0.000 1.665 285 C CB 1.229 28.669 27.740 -0.499 0.000 2.258 285 C HN 0.610 nan 8.230 nan 0.000 0.493 286 Y N 2.191 122.192 120.300 -0.498 0.000 2.863 286 Y HA 0.589 5.110 4.550 -0.048 0.000 0.348 286 Y C 0.245 176.023 175.900 -0.203 0.000 1.028 286 Y CA -0.843 57.053 58.100 -0.341 0.000 1.213 286 Y CB 0.080 38.414 38.460 -0.211 0.000 1.120 286 Y HN 0.860 nan 8.280 nan 0.000 0.598 287 A N 4.422 127.102 122.820 -0.234 0.000 2.322 287 A HA 0.504 4.795 4.320 -0.048 0.000 0.269 287 A C -0.247 177.214 177.584 -0.205 0.000 1.094 287 A CA -0.730 51.212 52.037 -0.158 0.000 0.807 287 A CB 0.484 19.484 19.000 0.000 0.000 1.047 287 A HN 0.664 nan 8.150 nan 0.000 0.487 288 K N 0.707 121.013 120.400 -0.157 0.000 2.234 288 K HA 0.324 4.615 4.320 -0.048 0.000 0.282 288 K C 0.652 177.194 176.600 -0.095 0.000 1.039 288 K CA 0.423 56.632 56.287 -0.131 0.000 0.928 288 K CB 0.846 33.290 32.500 -0.094 0.000 1.039 288 K HN 0.801 nan 8.250 nan 0.000 0.470 289 T N -0.573 113.947 114.554 -0.057 0.000 3.044 289 T HA 0.121 4.443 4.350 -0.048 0.000 0.260 289 T C 0.577 175.293 174.700 0.027 0.000 1.019 289 T CA -0.426 61.639 62.100 -0.057 0.000 0.921 289 T CB -0.041 68.869 68.868 0.070 0.000 1.053 289 T HN 0.335 nan 8.240 nan 0.000 0.533 290 I N 2.774 123.364 120.570 0.033 0.000 2.668 290 I HA 0.194 4.336 4.170 -0.048 0.000 0.285 290 I C 0.539 176.678 176.117 0.038 0.000 1.168 290 I CA 0.065 61.401 61.300 0.061 0.000 1.424 290 I CB -0.190 37.832 38.000 0.036 0.000 1.377 290 I HN 0.358 nan 8.210 nan 0.000 0.560 291 K N 3.911 124.359 120.400 0.079 0.000 3.035 291 K HA -0.226 4.066 4.320 -0.048 0.000 0.262 291 K C -0.260 176.340 176.600 -0.001 0.000 1.024 291 K CA 0.310 56.630 56.287 0.054 0.000 0.748 291 K CB -1.595 30.922 32.500 0.029 0.000 1.247 291 K HN 0.497 nan 8.250 nan 0.000 0.482 292 L N 0.826 122.016 121.223 -0.055 0.000 2.455 292 L HA 0.116 4.427 4.340 -0.048 0.000 0.272 292 L C 0.145 176.942 176.870 -0.122 0.000 1.174 292 L CA 0.803 55.531 54.840 -0.187 0.000 0.869 292 L CB 1.381 43.132 42.059 -0.514 0.000 1.130 292 L HN 0.157 nan 8.230 nan 0.000 0.474 293 S N 3.903 119.538 115.700 -0.109 0.000 2.478 293 S HA 0.335 4.777 4.470 -0.048 0.000 0.312 293 S C 0.753 175.252 174.600 -0.169 0.000 1.094 293 S CA -0.616 57.517 58.200 -0.112 0.000 1.081 293 S CB 0.972 64.119 63.200 -0.088 0.000 1.007 293 S HN 0.839 nan 8.310 nan 0.000 0.475 294 K N 3.484 123.692 120.400 -0.320 0.000 2.365 294 K HA 0.023 4.314 4.320 -0.048 0.000 0.199 294 K C 0.664 177.107 176.600 -0.262 0.000 1.045 294 K CA 0.964 56.966 56.287 -0.474 0.000 0.962 294 K CB 0.021 31.863 32.500 -1.096 0.000 0.759 294 K HN 0.511 nan 8.250 nan 0.000 0.469 295 E N 1.226 121.308 120.200 -0.196 0.000 2.051 295 E HA -0.070 4.251 4.350 -0.048 0.000 0.189 295 E C 2.104 178.640 176.600 -0.106 0.000 0.979 295 E CA 1.331 57.650 56.400 -0.135 0.000 0.803 295 E CB -0.153 29.481 29.700 -0.110 0.000 0.761 295 E HN 0.494 nan 8.360 nan 0.000 0.451 296 A N 1.097 123.856 122.820 -0.102 0.000 1.975 296 A HA -0.054 4.237 4.320 -0.048 0.000 0.215 296 A C 0.873 178.405 177.584 -0.088 0.000 1.170 296 A CA 0.609 52.593 52.037 -0.089 0.000 0.656 296 A CB 0.107 19.056 19.000 -0.085 0.000 0.821 296 A HN 0.069 nan 8.150 nan 0.000 0.449 297 E N -0.329 119.817 120.200 -0.090 0.000 3.374 297 E HA 0.138 4.459 4.350 -0.048 0.000 0.223 297 E C -2.222 174.348 176.600 -0.051 0.000 1.210 297 E CA -1.706 54.649 56.400 -0.075 0.000 0.987 297 E CB 1.408 31.060 29.700 -0.080 0.000 1.322 297 E HN 0.335 nan 8.360 nan 0.000 0.404 298 P HA -0.154 nan 4.420 nan 0.000 0.216 298 P C 0.793 178.092 177.300 -0.002 0.000 1.153 298 P CA 1.191 64.273 63.100 -0.031 0.000 0.844 298 P CB 0.542 32.209 31.700 -0.055 0.000 0.787 299 E N -0.002 120.177 120.200 -0.036 0.000 2.110 299 E HA -0.090 4.232 4.350 -0.048 0.000 0.193 299 E C 2.215 178.760 176.600 -0.091 0.000 0.988 299 E CA 0.946 57.312 56.400 -0.056 0.000 0.804 299 E CB -0.924 28.742 29.700 -0.056 0.000 0.745 299 E HN 0.310 nan 8.360 nan 0.000 0.458 300 I N -0.445 120.083 120.570 -0.071 0.000 2.353 300 I HA -0.215 3.927 4.170 -0.048 0.000 0.248 300 I C 2.047 178.085 176.117 -0.133 0.000 1.119 300 I CA 0.817 62.057 61.300 -0.100 0.000 1.417 300 I CB -0.144 37.833 38.000 -0.039 0.000 1.078 300 I HN 0.126 nan 8.210 nan 0.000 0.421 301 Y N 2.102 122.294 120.300 -0.181 0.000 2.181 301 Y HA -0.243 4.278 4.550 -0.048 0.000 0.288 301 Y C 2.044 177.858 175.900 -0.142 0.000 1.146 301 Y CA 1.947 59.941 58.100 -0.178 0.000 1.164 301 Y CB -0.431 37.936 38.460 -0.155 0.000 0.982 301 Y HN 0.185 nan 8.280 nan 0.000 0.515 302 N N -0.206 118.496 118.700 0.003 0.000 2.459 302 N HA -0.049 4.662 4.740 -0.048 0.000 0.181 302 N C 1.622 177.007 175.510 -0.209 0.000 1.046 302 N CA 0.559 53.568 53.050 -0.069 0.000 0.904 302 N CB -0.147 38.331 38.487 -0.016 0.000 0.964 302 N HN 0.414 nan 8.380 nan 0.000 0.444 303 A N 0.567 123.194 122.820 -0.321 0.000 2.167 303 A HA 0.098 4.389 4.320 -0.048 0.000 0.214 303 A C 0.782 178.164 177.584 -0.336 0.000 1.151 303 A CA 0.231 51.983 52.037 -0.475 0.000 0.735 303 A CB -0.214 18.123 19.000 -1.105 0.000 0.802 303 A HN 0.183 nan 8.150 nan 0.000 0.467 304 I N 2.103 122.498 120.570 -0.291 0.000 2.260 304 I HA 0.240 4.382 4.170 -0.048 0.000 0.297 304 I C 0.654 176.695 176.117 -0.127 0.000 1.143 304 I CA -0.127 61.074 61.300 -0.166 0.000 1.271 304 I CB -0.245 37.632 38.000 -0.204 0.000 1.461 304 I HN 0.466 nan 8.210 nan 0.000 0.530 305 R N 4.136 124.615 120.500 -0.036 0.000 2.909 305 R HA 0.520 4.831 4.340 -0.048 0.000 0.262 305 R C -0.532 175.795 176.300 0.044 0.000 1.095 305 R CA -1.188 54.891 56.100 -0.036 0.000 0.965 305 R CB 0.891 31.119 30.300 -0.120 0.000 1.300 305 R HN 0.185 nan 8.270 nan 0.000 0.442 306 R N 0.607 121.114 120.500 0.013 0.000 2.583 306 R HA -0.070 4.242 4.340 -0.048 0.000 0.274 306 R C -0.603 175.748 176.300 0.084 0.000 0.998 306 R CA 1.948 58.066 56.100 0.031 0.000 1.081 306 R CB -0.045 30.187 30.300 -0.113 0.000 0.940 306 R HN 0.807 nan 8.270 nan 0.000 0.413 307 D N -1.003 119.482 120.400 0.142 0.000 2.505 307 D HA -0.148 4.463 4.640 -0.048 0.000 0.175 307 D C -0.575 175.834 176.300 0.182 0.000 0.932 307 D CA 1.567 55.636 54.000 0.115 0.000 1.006 307 D CB -1.093 39.510 40.800 -0.328 0.000 1.060 307 D HN 0.650 nan 8.370 nan 0.000 0.471 308 A N 0.180 123.088 122.820 0.147 0.000 2.316 308 A HA 0.613 4.904 4.320 -0.048 0.000 0.284 308 A C -0.181 177.444 177.584 0.068 0.000 1.115 308 A CA -0.247 51.833 52.037 0.070 0.000 0.812 308 A CB 0.841 19.912 19.000 0.119 0.000 1.064 308 A HN 0.175 nan 8.150 nan 0.000 0.489 309 L N 2.869 124.069 121.223 -0.038 0.000 2.353 309 L HA 0.487 4.798 4.340 -0.048 0.000 0.270 309 L C -0.842 176.039 176.870 0.018 0.000 1.003 309 L CA -0.100 54.706 54.840 -0.056 0.000 0.862 309 L CB 0.595 42.503 42.059 -0.251 0.000 1.221 309 L HN 0.636 nan 8.230 nan 0.000 0.430 310 L N 4.606 125.844 121.223 0.025 0.000 2.397 310 L HA 0.391 4.703 4.340 -0.048 0.000 0.271 310 L C 0.002 176.848 176.870 -0.041 0.000 1.148 310 L CA 0.010 54.867 54.840 0.028 0.000 0.825 310 L CB 0.689 42.765 42.059 0.029 0.000 1.117 310 L HN 0.597 nan 8.230 nan 0.000 0.456 311 E N 2.177 122.366 120.200 -0.018 0.000 2.256 311 E HA 0.357 4.678 4.350 -0.048 0.000 0.268 311 E C -0.495 176.081 176.600 -0.041 0.000 0.877 311 E CA -0.786 55.568 56.400 -0.077 0.000 0.757 311 E CB 1.382 31.058 29.700 -0.041 0.000 1.183 311 E HN 0.621 nan 8.360 nan 0.000 0.418 312 N N -0.728 117.922 118.700 -0.084 0.000 2.857 312 N HA -0.237 4.475 4.740 -0.048 0.000 0.242 312 N C 0.301 175.785 175.510 -0.043 0.000 0.983 312 N CA 0.925 53.940 53.050 -0.059 0.000 0.934 312 N CB -1.323 37.146 38.487 -0.029 0.000 1.115 312 N HN 0.466 nan 8.380 nan 0.000 0.593 313 V N -1.926 117.961 119.914 -0.044 0.000 3.185 313 V HA 0.370 4.462 4.120 -0.048 0.000 0.305 313 V C 0.904 176.942 176.094 -0.094 0.000 1.090 313 V CA -0.131 62.136 62.300 -0.056 0.000 1.107 313 V CB 1.377 33.151 31.823 -0.081 0.000 1.061 313 V HN 0.079 nan 8.190 nan 0.000 0.480 314 T N 3.022 117.509 114.554 -0.112 0.000 2.728 314 T HA 0.502 4.824 4.350 -0.048 0.000 0.296 314 T C -0.186 174.428 174.700 -0.143 0.000 0.940 314 T CA -0.210 61.828 62.100 -0.105 0.000 1.013 314 T CB 0.806 69.627 68.868 -0.077 0.000 0.912 314 T HN 0.673 nan 8.240 nan 0.000 0.484 315 V N 5.669 125.514 119.914 -0.115 0.000 2.328 315 V HA 0.342 4.434 4.120 -0.048 0.000 0.278 315 V C 0.824 176.870 176.094 -0.080 0.000 1.021 315 V CA -0.962 61.270 62.300 -0.114 0.000 0.838 315 V CB 0.708 32.473 31.823 -0.097 0.000 0.999 315 V HN 0.758 nan 8.190 nan 0.000 0.447 316 R N 2.505 122.959 120.500 -0.077 0.000 2.822 316 R HA 0.306 4.617 4.340 -0.048 0.000 0.277 316 R C 1.829 178.104 176.300 -0.042 0.000 1.102 316 R CA 0.472 56.540 56.100 -0.053 0.000 1.207 316 R CB 0.349 30.621 30.300 -0.047 0.000 1.139 316 R HN 0.848 nan 8.270 nan 0.000 0.557 317 E N 1.572 121.754 120.200 -0.031 0.000 2.097 317 E HA -0.227 4.094 4.350 -0.048 0.000 0.196 317 E C 1.167 177.754 176.600 -0.021 0.000 1.000 317 E CA 2.007 58.392 56.400 -0.024 0.000 0.804 317 E CB -0.795 28.894 29.700 -0.019 0.000 0.740 317 E HN 0.836 nan 8.360 nan 0.000 0.454 318 D N -1.836 118.551 120.400 -0.021 0.000 2.363 318 D HA 0.202 4.813 4.640 -0.048 0.000 0.226 318 D C 1.486 177.776 176.300 -0.017 0.000 1.020 318 D CA 1.023 55.014 54.000 -0.015 0.000 0.892 318 D CB 0.195 40.988 40.800 -0.012 0.000 0.900 318 D HN 0.869 nan 8.370 nan 0.000 0.531 319 G N 0.911 109.695 108.800 -0.028 0.000 2.234 319 G HA2 -0.293 3.639 3.960 -0.048 0.000 0.235 319 G HA3 -0.293 3.639 3.960 -0.048 0.000 0.235 319 G C 0.600 175.471 174.900 -0.048 0.000 0.997 319 G CA 0.368 45.449 45.100 -0.032 0.000 0.623 319 G HN 0.689 nan 8.290 nan 0.000 0.514 320 T N 0.042 114.568 114.554 -0.046 0.000 2.926 320 T HA 0.607 4.928 4.350 -0.048 0.000 0.307 320 T C 0.533 175.158 174.700 -0.124 0.000 1.059 320 T CA -0.112 61.951 62.100 -0.061 0.000 1.122 320 T CB 1.702 70.550 68.868 -0.033 0.000 0.972 320 T HN 0.542 nan 8.240 nan 0.000 0.545 321 I N 1.906 122.351 120.570 -0.208 0.000 2.385 321 I HA 0.277 4.419 4.170 -0.048 0.000 0.294 321 I C 0.189 176.078 176.117 -0.380 0.000 0.988 321 I CA -0.643 60.413 61.300 -0.407 0.000 1.265 321 I CB 1.317 38.831 38.000 -0.811 0.000 1.388 321 I HN 0.643 nan 8.210 nan 0.000 0.480 322 D N 5.427 125.643 120.400 -0.306 0.000 2.505 322 D HA 0.208 4.820 4.640 -0.048 0.000 0.242 322 D C 0.675 176.903 176.300 -0.121 0.000 1.136 322 D CA -0.331 53.580 54.000 -0.148 0.000 0.954 322 D CB 0.235 40.985 40.800 -0.083 0.000 1.002 322 D HN 0.270 nan 8.370 nan 0.000 0.512 323 F N 0.687 120.650 119.950 0.022 0.000 2.373 323 F HA -0.090 4.409 4.527 -0.047 0.000 0.300 323 F C 1.892 177.699 175.800 0.011 0.000 1.080 323 F CA 0.796 58.808 58.000 0.020 0.000 1.417 323 F CB 0.058 39.085 39.000 0.045 0.000 1.070 323 F HN 0.331 nan 8.300 nan 0.000 0.546 324 D N -0.923 119.574 120.400 0.162 0.000 2.323 324 D HA -0.091 4.520 4.640 -0.048 0.000 0.209 324 D C 0.517 176.852 176.300 0.058 0.000 0.973 324 D CA 0.518 54.576 54.000 0.097 0.000 0.874 324 D CB -0.206 40.634 40.800 0.068 0.000 0.930 324 D HN 0.177 nan 8.370 nan 0.000 0.521 325 D N 0.483 120.906 120.400 0.039 0.000 2.358 325 D HA 0.148 4.759 4.640 -0.048 0.000 0.258 325 D C 0.862 177.172 176.300 0.017 0.000 1.223 325 D CA 0.160 54.168 54.000 0.014 0.000 0.886 325 D CB 1.057 41.851 40.800 -0.010 0.000 1.120 325 D HN 0.063 nan 8.370 nan 0.000 0.482 326 G N 1.590 110.398 108.800 0.013 0.000 3.774 326 G HA2 -0.040 3.891 3.960 -0.048 0.000 0.287 326 G HA3 -0.040 3.891 3.960 -0.048 0.000 0.287 326 G C 1.321 176.219 174.900 -0.003 0.000 1.030 326 G CA 0.236 45.342 45.100 0.009 0.000 0.824 326 G HN 0.451 nan 8.290 nan 0.000 0.518 327 S N 0.353 116.048 115.700 -0.008 0.000 2.400 327 S HA -0.153 4.288 4.470 -0.048 0.000 0.232 327 S C 1.945 176.533 174.600 -0.021 0.000 1.025 327 S CA 1.609 59.800 58.200 -0.014 0.000 0.993 327 S CB -0.025 63.166 63.200 -0.015 0.000 0.808 327 S HN 0.431 nan 8.310 nan 0.000 0.478 328 K N 0.652 121.038 120.400 -0.024 0.000 2.099 328 K HA 0.131 4.422 4.320 -0.048 0.000 0.203 328 K C 0.414 176.993 176.600 -0.036 0.000 1.047 328 K CA 1.170 57.436 56.287 -0.034 0.000 0.963 328 K CB 0.342 32.819 32.500 -0.038 0.000 0.759 328 K HN 0.354 nan 8.250 nan 0.000 0.451 329 T N -0.687 113.852 114.554 -0.025 0.000 2.893 329 T HA 0.130 4.451 4.350 -0.048 0.000 0.337 329 T C -0.854 173.843 174.700 -0.006 0.000 1.587 329 T CA -0.712 61.374 62.100 -0.023 0.000 1.066 329 T CB 1.619 70.468 68.868 -0.031 0.000 1.414 329 T HN 0.136 nan 8.240 nan 0.000 0.488 330 E N 1.692 121.890 120.200 -0.004 0.000 2.442 330 E HA 0.029 4.350 4.350 -0.048 0.000 0.195 330 E C 0.853 177.458 176.600 0.007 0.000 1.030 330 E CA 0.092 56.497 56.400 0.009 0.000 0.869 330 E CB 0.172 29.879 29.700 0.012 0.000 0.857 330 E HN 0.543 nan 8.360 nan 0.000 0.505 331 N N 2.350 121.050 118.700 -0.001 0.000 2.802 331 N HA -0.007 4.705 4.740 -0.048 0.000 0.288 331 N C -0.500 175.014 175.510 0.006 0.000 1.268 331 N CA -0.112 52.937 53.050 -0.002 0.000 1.035 331 N CB 0.228 38.709 38.487 -0.010 0.000 1.353 331 N HN -0.019 nan 8.380 nan 0.000 0.522 332 T N -0.904 113.656 114.554 0.011 0.000 2.901 332 T HA 0.318 4.639 4.350 -0.048 0.000 0.301 332 T C 0.310 175.001 174.700 -0.014 0.000 1.012 332 T CA -0.391 61.724 62.100 0.025 0.000 1.135 332 T CB 1.654 70.560 68.868 0.062 0.000 0.936 332 T HN 0.123 nan 8.240 nan 0.000 0.539 333 R N 0.859 121.347 120.500 -0.021 0.000 2.885 333 R HA 0.839 5.151 4.340 -0.048 0.000 0.260 333 R C -1.469 174.825 176.300 -0.009 0.000 1.107 333 R CA -1.000 55.019 56.100 -0.136 0.000 0.978 333 R CB 2.008 32.056 30.300 -0.421 0.000 1.227 333 R HN 0.569 nan 8.270 nan 0.000 0.473 334 V N 0.888 120.790 119.914 -0.020 0.000 2.789 334 V HA 0.394 4.486 4.120 -0.048 0.000 0.300 334 V C -1.083 175.062 176.094 0.085 0.000 1.184 334 V CA -0.349 62.010 62.300 0.098 0.000 0.930 334 V CB 2.045 33.958 31.823 0.150 0.000 1.041 334 V HN 0.952 nan 8.190 nan 0.000 0.430 335 S N 6.437 122.183 115.700 0.077 0.000 2.578 335 S HA 0.989 5.430 4.470 -0.048 0.000 0.301 335 S C -1.024 173.432 174.600 -0.239 0.000 1.091 335 S CA -0.446 57.654 58.200 -0.168 0.000 1.032 335 S CB 1.910 64.963 63.200 -0.245 0.000 1.064 335 S HN 1.680 nan 8.310 nan 0.000 0.508 336 Y N -2.915 117.219 120.300 -0.276 0.000 2.604 336 Y HA 0.689 5.210 4.550 -0.048 0.000 0.331 336 Y C -3.555 172.029 175.900 -0.526 0.000 1.158 336 Y CA -2.800 55.024 58.100 -0.460 0.000 1.056 336 Y CB -0.088 38.084 38.460 -0.480 0.000 1.330 336 Y HN 0.431 nan 8.280 nan 0.000 0.457 337 P HA 0.130 nan 4.420 nan 0.000 0.265 337 P C 1.072 178.127 177.300 -0.408 0.000 1.193 337 P CA 0.066 62.836 63.100 -0.549 0.000 0.765 337 P CB 0.965 32.024 31.700 -1.068 0.000 0.823 338 I N 3.421 123.877 120.570 -0.189 0.000 2.502 338 I HA -0.301 3.840 4.170 -0.048 0.000 0.258 338 I C 1.419 177.566 176.117 0.051 0.000 1.172 338 I CA 1.395 62.680 61.300 -0.025 0.000 1.430 338 I CB -0.111 37.891 38.000 0.003 0.000 1.086 338 I HN 0.415 nan 8.210 nan 0.000 0.440 339 Y N -1.364 119.010 120.300 0.123 0.000 2.616 339 Y HA -0.090 4.432 4.550 -0.048 0.000 0.296 339 Y C 1.997 177.994 175.900 0.162 0.000 1.154 339 Y CA 0.666 58.841 58.100 0.124 0.000 1.325 339 Y CB -1.856 36.668 38.460 0.107 0.000 1.007 339 Y HN 0.274 nan 8.280 nan 0.000 0.542 340 H N 0.171 119.142 119.070 -0.166 0.000 2.546 340 H HA 0.100 4.628 4.556 -0.048 0.000 0.277 340 H C -0.060 175.182 175.328 -0.143 0.000 1.004 340 H CA -0.038 55.907 56.048 -0.173 0.000 1.231 340 H CB 0.423 29.971 29.762 -0.355 0.000 1.382 340 H HN 0.189 nan 8.280 nan 0.000 0.580 341 I N 1.367 121.970 120.570 0.055 0.000 2.331 341 I HA -0.049 4.092 4.170 -0.048 0.000 0.292 341 I C 1.087 177.228 176.117 0.041 0.000 0.998 341 I CA -0.196 61.114 61.300 0.018 0.000 1.267 341 I CB 1.421 39.449 38.000 0.047 0.000 1.386 341 I HN 0.169 nan 8.210 nan 0.000 0.476 342 D N 3.803 124.210 120.400 0.012 0.000 2.078 342 D HA -0.145 4.467 4.640 -0.048 0.000 0.193 342 D C 0.626 176.939 176.300 0.022 0.000 0.990 342 D CA 1.495 55.505 54.000 0.017 0.000 0.827 342 D CB 0.352 41.149 40.800 -0.005 0.000 0.975 342 D HN 0.418 nan 8.370 nan 0.000 0.451 343 N N 0.873 119.579 118.700 0.009 0.000 2.663 343 N HA 0.174 4.886 4.740 -0.048 0.000 0.250 343 N C -0.425 175.094 175.510 0.015 0.000 1.129 343 N CA 0.064 53.118 53.050 0.008 0.000 0.995 343 N CB -0.102 38.382 38.487 -0.006 0.000 1.324 343 N HN 0.285 nan 8.380 nan 0.000 0.512 344 I N -1.761 118.826 120.570 0.029 0.000 3.074 344 I HA 0.524 4.666 4.170 -0.048 0.000 0.310 344 I C -0.500 175.639 176.117 0.037 0.000 1.153 344 I CA -1.130 60.191 61.300 0.036 0.000 0.993 344 I CB 1.636 39.672 38.000 0.059 0.000 1.237 344 I HN -0.274 nan 8.210 nan 0.000 0.443 345 V N 3.571 123.507 119.914 0.037 0.000 2.488 345 V HA 0.402 4.494 4.120 -0.048 0.000 0.277 345 V C 0.097 176.221 176.094 0.051 0.000 1.046 345 V CA -0.078 62.244 62.300 0.037 0.000 0.986 345 V CB 0.652 32.494 31.823 0.032 0.000 0.989 345 V HN 0.889 nan 8.190 nan 0.000 0.475 346 K N 4.924 125.352 120.400 0.047 0.000 2.536 346 K HA 0.598 4.889 4.320 -0.048 0.000 0.269 346 K C -2.168 174.457 176.600 0.041 0.000 0.965 346 K CA -1.309 55.010 56.287 0.054 0.000 0.860 346 K CB 1.428 33.964 32.500 0.060 0.000 1.423 346 K HN 0.303 nan 8.250 nan 0.000 0.438 347 P HA -0.004 nan 4.420 nan 0.000 0.220 347 P C 0.148 177.489 177.300 0.067 0.000 1.152 347 P CA 0.468 63.601 63.100 0.055 0.000 0.812 347 P CB 0.213 31.941 31.700 0.047 0.000 0.792 348 V N 1.140 121.089 119.914 0.058 0.000 2.439 348 V HA 0.143 4.234 4.120 -0.048 0.000 0.282 348 V C 0.610 176.748 176.094 0.073 0.000 1.039 348 V CA -0.338 62.002 62.300 0.066 0.000 0.913 348 V CB 1.385 33.236 31.823 0.047 0.000 0.983 348 V HN 0.007 nan 8.190 nan 0.000 0.460 349 S N 5.717 121.471 115.700 0.091 0.000 3.900 349 S HA 0.271 4.712 4.470 -0.048 0.000 0.248 349 S C 0.009 174.682 174.600 0.122 0.000 1.310 349 S CA -0.303 57.953 58.200 0.094 0.000 0.915 349 S CB -0.762 62.490 63.200 0.087 0.000 1.588 349 S HN 0.848 nan 8.310 nan 0.000 0.472 350 K N -0.135 120.323 120.400 0.096 0.000 2.575 350 K HA 0.863 5.155 4.320 -0.048 0.000 0.279 350 K C -1.010 175.616 176.600 0.043 0.000 0.969 350 K CA -1.117 55.233 56.287 0.106 0.000 0.868 350 K CB 1.253 33.829 32.500 0.127 0.000 1.457 350 K HN 0.215 nan 8.250 nan 0.000 0.426 351 A N 0.733 123.559 122.820 0.010 0.000 2.593 351 A HA 0.835 5.126 4.320 -0.048 0.000 0.304 351 A C -0.316 177.227 177.584 -0.069 0.000 1.233 351 A CA -0.469 51.550 52.037 -0.029 0.000 0.661 351 A CB 0.559 19.529 19.000 -0.050 0.000 1.338 351 A HN 0.913 nan 8.150 nan 0.000 0.495 352 G N -1.131 107.629 108.800 -0.067 0.000 2.516 352 G HA2 0.479 4.411 3.960 -0.048 0.000 0.276 352 G HA3 0.479 4.411 3.960 -0.048 0.000 0.276 352 G C -0.179 174.621 174.900 -0.167 0.000 1.390 352 G CA -0.406 44.652 45.100 -0.071 0.000 1.050 352 G HN 0.685 nan 8.290 nan 0.000 0.519 353 H N -0.423 118.652 119.070 0.008 0.000 2.790 353 H HA 0.328 4.855 4.556 -0.048 0.000 0.358 353 H C 0.682 175.927 175.328 -0.139 0.000 1.103 353 H CA 0.392 56.449 56.048 0.015 0.000 1.426 353 H CB 0.939 30.898 29.762 0.328 0.000 1.424 353 H HN 0.534 nan 8.280 nan 0.000 0.599 354 A N 1.949 124.568 122.820 -0.335 0.000 2.363 354 A HA 0.220 4.512 4.320 -0.048 0.000 0.270 354 A C 1.156 178.771 177.584 0.051 0.000 1.121 354 A CA -0.114 51.747 52.037 -0.294 0.000 0.800 354 A CB 0.141 18.761 19.000 -0.634 0.000 1.052 354 A HN 0.859 nan 8.150 nan 0.000 0.493 355 T N -1.208 113.359 114.554 0.021 0.000 3.010 355 T HA 0.274 4.595 4.350 -0.048 0.000 0.257 355 T C 0.290 175.024 174.700 0.057 0.000 1.020 355 T CA 0.021 62.165 62.100 0.073 0.000 0.938 355 T CB 0.111 69.011 68.868 0.053 0.000 1.049 355 T HN 0.453 nan 8.240 nan 0.000 0.522 356 K N 1.891 122.291 120.400 0.000 0.000 2.507 356 K HA 0.626 4.917 4.320 -0.048 0.000 0.252 356 K C -1.557 175.001 176.600 -0.070 0.000 0.943 356 K CA -0.515 55.782 56.287 0.017 0.000 0.808 356 K CB 2.876 35.321 32.500 -0.092 0.000 1.142 356 K HN 0.029 nan 8.250 nan 0.000 0.426 357 V N 5.065 124.973 119.914 -0.010 0.000 2.378 357 V HA 0.495 4.587 4.120 -0.048 0.000 0.288 357 V C -0.052 175.964 176.094 -0.131 0.000 1.016 357 V CA -0.784 61.483 62.300 -0.055 0.000 0.840 357 V CB 1.343 33.151 31.823 -0.026 0.000 0.994 357 V HN 0.592 nan 8.190 nan 0.000 0.431 358 I N 5.115 125.598 120.570 -0.145 0.000 2.406 358 I HA 0.473 4.614 4.170 -0.048 0.000 0.290 358 I C -1.006 175.207 176.117 0.161 0.000 0.999 358 I CA -0.397 60.850 61.300 -0.088 0.000 1.124 358 I CB 1.708 39.567 38.000 -0.234 0.000 1.289 358 I HN 0.352 nan 8.210 nan 0.000 0.441 359 F N 6.495 126.474 119.950 0.049 0.000 2.391 359 F HA 0.468 4.963 4.527 -0.053 0.000 0.359 359 F C 0.107 175.844 175.800 -0.104 0.000 1.122 359 F CA -1.032 56.898 58.000 -0.117 0.000 1.120 359 F CB 0.845 39.842 39.000 -0.005 0.000 1.142 359 F HN 0.145 nan 8.300 nan 0.000 0.483 360 L N 2.718 123.943 121.223 0.003 0.000 2.307 360 L HA 0.635 4.946 4.340 -0.048 0.000 0.282 360 L C 0.348 177.231 176.870 0.022 0.000 1.051 360 L CA -0.396 54.466 54.840 0.036 0.000 0.804 360 L CB 1.816 43.895 42.059 0.034 0.000 1.197 360 L HN 0.553 nan 8.230 nan 0.000 0.431 361 T N 1.798 116.415 114.554 0.104 0.000 2.971 361 T HA 0.628 4.949 4.350 -0.048 0.000 0.304 361 T C -0.914 173.842 174.700 0.093 0.000 1.038 361 T CA -0.441 61.744 62.100 0.142 0.000 1.007 361 T CB 1.419 70.464 68.868 0.295 0.000 1.055 361 T HN 0.647 nan 8.240 nan 0.000 0.451 362 A N 3.897 126.748 122.820 0.052 0.000 2.621 362 A HA 0.471 4.763 4.320 -0.048 0.000 0.329 362 A C -0.040 177.683 177.584 0.232 0.000 1.458 362 A CA -0.510 51.581 52.037 0.088 0.000 1.052 362 A CB -0.190 18.859 19.000 0.082 0.000 1.142 362 A HN 0.787 nan 8.150 nan 0.000 0.523 363 D N 3.005 123.600 120.400 0.325 0.000 2.374 363 D HA 0.413 5.024 4.640 -0.048 0.000 0.240 363 D C 1.127 177.812 176.300 0.642 0.000 1.229 363 D CA 0.522 54.815 54.000 0.489 0.000 0.895 363 D CB 1.030 42.162 40.800 0.554 0.000 1.046 363 D HN 0.413 nan 8.370 nan 0.000 0.498 364 A N 3.568 126.644 122.820 0.426 0.000 2.119 364 A HA -0.061 4.230 4.320 -0.048 0.000 0.217 364 A C 1.590 179.125 177.584 -0.082 0.000 1.153 364 A CA 0.527 52.521 52.037 -0.072 0.000 0.692 364 A CB -0.559 18.170 19.000 -0.452 0.000 0.799 364 A HN 0.632 nan 8.150 nan 0.000 0.458 365 F N -0.343 119.737 119.950 0.217 0.000 2.558 365 F HA 0.228 4.730 4.527 -0.043 0.000 0.298 365 F C 1.952 177.905 175.800 0.255 0.000 1.119 365 F CA 0.875 58.993 58.000 0.196 0.000 1.451 365 F CB -0.138 38.989 39.000 0.212 0.000 1.091 365 F HN 0.356 nan 8.300 nan 0.000 0.563 366 G N 0.408 109.501 108.800 0.488 0.000 2.221 366 G HA2 -0.260 3.672 3.960 -0.048 0.000 0.265 366 G HA3 -0.260 3.672 3.960 -0.048 0.000 0.265 366 G C 0.748 175.985 174.900 0.561 0.000 1.041 366 G CA 0.440 45.833 45.100 0.488 0.000 0.807 366 G HN 0.275 nan 8.290 nan 0.000 0.502 367 V N -0.157 120.022 119.914 0.442 0.000 2.690 367 V HA 0.281 4.373 4.120 -0.048 0.000 0.240 367 V C 1.868 178.187 176.094 0.376 0.000 1.078 367 V CA 1.014 63.528 62.300 0.355 0.000 1.102 367 V CB -0.150 31.666 31.823 -0.012 0.000 0.800 367 V HN 0.409 nan 8.190 nan 0.000 0.479 368 L N 3.209 124.531 121.223 0.165 0.000 2.456 368 L HA 0.217 4.528 4.340 -0.048 0.000 0.272 368 L C -1.998 174.952 176.870 0.134 0.000 1.189 368 L CA -1.304 53.570 54.840 0.058 0.000 0.846 368 L CB 0.032 42.130 42.059 0.065 0.000 1.111 368 L HN 0.152 nan 8.230 nan 0.000 0.475 369 P HA 0.189 nan 4.420 nan 0.000 0.276 369 P C -2.370 174.958 177.300 0.047 0.000 1.252 369 P CA -1.706 61.423 63.100 0.049 0.000 0.802 369 P CB 0.475 32.165 31.700 -0.017 0.000 1.035 370 P HA -0.099 nan 4.420 nan 0.000 0.216 370 P C 0.380 177.694 177.300 0.024 0.000 1.150 370 P CA 1.408 64.524 63.100 0.027 0.000 0.843 370 P CB 0.223 31.930 31.700 0.012 0.000 0.787 371 V N -2.239 117.683 119.914 0.015 0.000 2.969 371 V HA 0.540 4.632 4.120 -0.048 0.000 0.304 371 V C -1.619 174.483 176.094 0.012 0.000 1.192 371 V CA -0.534 61.780 62.300 0.024 0.000 0.962 371 V CB 2.455 34.286 31.823 0.014 0.000 1.045 371 V HN -0.187 nan 8.190 nan 0.000 0.428 372 S N 5.001 120.724 115.700 0.039 0.000 2.546 372 S HA 0.570 5.012 4.470 -0.048 0.000 0.272 372 S C -0.981 173.646 174.600 0.044 0.000 1.140 372 S CA -0.693 57.512 58.200 0.009 0.000 0.920 372 S CB 1.952 65.136 63.200 -0.027 0.000 1.083 372 S HN 0.871 nan 8.310 nan 0.000 0.476 373 R N 1.957 122.463 120.500 0.010 0.000 2.308 373 R HA 0.451 4.763 4.340 -0.048 0.000 0.305 373 R C -1.246 174.972 176.300 -0.137 0.000 1.053 373 R CA -0.535 55.509 56.100 -0.092 0.000 0.957 373 R CB 0.254 30.515 30.300 -0.066 0.000 1.022 373 R HN 0.413 nan 8.270 nan 0.000 0.461 374 L N 2.952 124.044 121.223 -0.219 0.000 2.357 374 L HA 0.320 4.631 4.340 -0.048 0.000 0.273 374 L C 0.627 177.428 176.870 -0.116 0.000 1.080 374 L CA 0.021 54.791 54.840 -0.117 0.000 0.803 374 L CB 1.669 43.673 42.059 -0.092 0.000 1.174 374 L HN 0.769 nan 8.230 nan 0.000 0.443 375 T N -1.048 113.482 114.554 -0.040 0.000 2.902 375 T HA 0.513 4.835 4.350 -0.048 0.000 0.280 375 T C 1.238 175.928 174.700 -0.017 0.000 0.992 375 T CA -0.158 61.919 62.100 -0.039 0.000 1.015 375 T CB 1.054 69.910 68.868 -0.020 0.000 1.044 375 T HN 0.618 nan 8.240 nan 0.000 0.520 376 A N 0.902 123.708 122.820 -0.023 0.000 1.948 376 A HA -0.122 4.170 4.320 -0.048 0.000 0.220 376 A C 1.937 179.543 177.584 0.036 0.000 1.177 376 A CA 1.940 53.972 52.037 -0.008 0.000 0.636 376 A CB -1.039 17.950 19.000 -0.017 0.000 0.815 376 A HN 0.888 nan 8.150 nan 0.000 0.449 377 D N -0.797 119.626 120.400 0.038 0.000 2.162 377 D HA -0.067 4.544 4.640 -0.048 0.000 0.203 377 D C 2.227 178.596 176.300 0.114 0.000 0.967 377 D CA 1.113 55.150 54.000 0.061 0.000 0.840 377 D CB -0.319 40.494 40.800 0.021 0.000 0.972 377 D HN 0.616 nan 8.370 nan 0.000 0.482 378 Q N -0.244 119.628 119.800 0.120 0.000 2.230 378 Q HA -0.040 4.271 4.340 -0.048 0.000 0.202 378 Q C 1.878 178.129 176.000 0.418 0.000 0.963 378 Q CA 0.993 56.941 55.803 0.242 0.000 0.866 378 Q CB 0.045 28.918 28.738 0.225 0.000 0.931 378 Q HN 0.198 nan 8.270 nan 0.000 0.452 379 T N 0.931 115.653 114.554 0.280 0.000 2.701 379 T HA -0.197 4.125 4.350 -0.048 0.000 0.263 379 T C 1.769 176.742 174.700 0.454 0.000 1.040 379 T CA 1.219 63.518 62.100 0.332 0.000 1.147 379 T CB -0.117 68.806 68.868 0.091 0.000 0.865 379 T HN 0.270 nan 8.240 nan 0.000 0.426 380 Q N -0.780 119.191 119.800 0.284 0.000 2.119 380 Q HA -0.096 4.215 4.340 -0.048 0.000 0.201 380 Q C 2.052 178.215 176.000 0.272 0.000 0.972 380 Q CA 1.209 57.167 55.803 0.259 0.000 0.847 380 Q CB -0.164 28.674 28.738 0.167 0.000 0.903 380 Q HN 0.662 nan 8.270 nan 0.000 0.433 381 Y N -0.202 120.159 120.300 0.101 0.000 2.200 381 Y HA -0.261 4.279 4.550 -0.017 0.000 0.290 381 Y C 2.029 177.914 175.900 -0.024 0.000 1.137 381 Y CA 1.813 59.855 58.100 -0.097 0.000 1.163 381 Y CB -0.019 38.227 38.460 -0.357 0.000 0.988 381 Y HN 0.239 nan 8.280 nan 0.000 0.518 382 H N -1.420 117.890 119.070 0.400 0.000 2.470 382 H HA -0.121 4.403 4.556 -0.052 0.000 0.289 382 H C 2.048 177.434 175.328 0.098 0.000 1.033 382 H CA 1.414 57.700 56.048 0.396 0.000 1.331 382 H CB -0.562 29.580 29.762 0.633 0.000 1.414 382 H HN 0.485 nan 8.280 nan 0.000 0.545 383 F N 0.866 120.836 119.950 0.033 0.000 2.084 383 F HA -0.198 4.298 4.527 -0.052 0.000 0.296 383 F C 2.022 177.581 175.800 -0.402 0.000 1.111 383 F CA 0.593 58.398 58.000 -0.326 0.000 1.224 383 F CB -0.039 38.895 39.000 -0.112 0.000 0.991 383 F HN -0.018 nan 8.300 nan 0.000 0.471 384 L N 0.021 121.079 121.223 -0.274 0.000 2.201 384 L HA -0.151 4.161 4.340 -0.048 0.000 0.212 384 L C 2.437 179.068 176.870 -0.398 0.000 1.105 384 L CA 1.415 55.955 54.840 -0.499 0.000 0.775 384 L CB -1.462 40.259 42.059 -0.563 0.000 0.913 384 L HN 0.129 nan 8.230 nan 0.000 0.440 385 S N -0.608 114.950 115.700 -0.238 0.000 2.377 385 S HA 0.073 4.515 4.470 -0.048 0.000 0.223 385 S C 1.344 175.878 174.600 -0.110 0.000 1.030 385 S CA 0.577 58.756 58.200 -0.035 0.000 0.970 385 S CB -0.390 62.841 63.200 0.051 0.000 0.830 385 S HN 0.549 nan 8.310 nan 0.000 0.473 386 G N 2.330 110.798 108.800 -0.554 0.000 2.386 386 G HA2 -0.281 3.651 3.960 -0.048 0.000 0.295 386 G HA3 -0.281 3.651 3.960 -0.048 0.000 0.295 386 G C -0.177 174.507 174.900 -0.361 0.000 0.979 386 G CA 0.169 44.630 45.100 -1.064 0.000 1.193 386 G HN 0.415 nan 8.290 nan 0.000 0.508 387 F N 1.066 120.878 119.950 -0.229 0.000 2.389 387 F HA 0.720 5.221 4.527 -0.044 0.000 0.337 387 F C 0.501 176.296 175.800 -0.008 0.000 1.112 387 F CA 0.344 58.167 58.000 -0.296 0.000 1.192 387 F CB 1.950 40.751 39.000 -0.332 0.000 1.185 387 F HN 0.259 nan 8.300 nan 0.000 0.552 388 T N 3.473 117.260 114.554 -1.278 0.000 2.830 388 T HA 0.702 5.024 4.350 -0.048 0.000 0.322 388 T C -2.019 172.096 174.700 -0.975 0.000 1.501 388 T CA -0.284 61.239 62.100 -0.962 0.000 1.036 388 T CB 0.979 69.680 68.868 -0.280 0.000 1.379 388 T HN 1.038 nan 8.240 nan 0.000 0.493 389 A N 3.192 125.719 122.820 -0.489 0.000 2.414 389 A HA 0.757 5.048 4.320 -0.048 0.000 0.286 389 A C -1.113 176.437 177.584 -0.057 0.000 1.073 389 A CA -0.756 51.185 52.037 -0.159 0.000 0.727 389 A CB 1.087 20.159 19.000 0.120 0.000 1.215 389 A HN 0.552 nan 8.150 nan 0.000 0.430 390 K N 0.882 121.238 120.400 -0.073 0.000 2.249 390 K HA 0.392 4.684 4.320 -0.048 0.000 0.280 390 K C -0.094 176.380 176.600 -0.209 0.000 1.033 390 K CA -0.411 55.835 56.287 -0.067 0.000 0.946 390 K CB 0.949 33.428 32.500 -0.035 0.000 1.005 390 K HN 0.539 nan 8.250 nan 0.000 0.469 391 L N 3.536 124.569 121.223 -0.318 0.000 2.583 391 L HA 0.271 4.582 4.340 -0.048 0.000 0.239 391 L C 0.136 176.867 176.870 -0.231 0.000 1.347 391 L CA 0.117 54.689 54.840 -0.447 0.000 1.246 391 L CB -1.045 40.564 42.059 -0.750 0.000 1.496 391 L HN 0.763 nan 8.230 nan 0.000 0.413 392 A N 1.067 123.788 122.820 -0.165 0.000 2.523 392 A HA 0.585 4.877 4.320 -0.048 0.000 0.251 392 A C 1.486 179.014 177.584 -0.093 0.000 1.706 392 A CA 0.283 52.261 52.037 -0.099 0.000 0.847 392 A CB -0.847 18.112 19.000 -0.068 0.000 1.571 392 A HN 1.271 nan 8.150 nan 0.000 0.625 393 G N -3.955 104.807 108.800 -0.064 0.000 2.143 393 G HA2 0.168 4.099 3.960 -0.048 0.000 0.249 393 G HA3 0.168 4.099 3.960 -0.048 0.000 0.249 393 G C 1.266 176.140 174.900 -0.044 0.000 0.981 393 G CA 1.523 46.592 45.100 -0.053 0.000 0.665 393 G HN 2.760 nan 8.290 nan 0.000 0.528 394 T N -1.374 113.156 114.554 -0.040 0.000 8.413 394 T HA -0.146 4.175 4.350 -0.048 0.000 0.334 394 T C 0.909 175.591 174.700 -0.030 0.000 1.928 394 T CA 2.223 64.305 62.100 -0.030 0.000 2.815 394 T CB -1.562 nan 68.868 nan 0.000 2.611 394 T HN 1.906 nan 8.240 nan 0.000 1.239 395 E N -1.778 118.396 120.200 -0.044 0.000 2.149 395 E HA -0.231 4.091 4.350 -0.048 0.000 0.191 395 E C 0.941 177.524 176.600 -0.028 0.000 1.384 395 E CA 1.615 57.989 56.400 -0.043 0.000 0.698 395 E CB -2.162 27.510 29.700 -0.046 0.000 1.086 395 E HN 1.621 nan 8.360 nan 0.000 0.338 396 R N -0.865 119.619 120.500 -0.026 0.000 2.519 396 R HA 0.389 4.701 4.340 -0.048 0.000 0.375 396 R C 1.550 177.839 176.300 -0.019 0.000 0.926 396 R CA 0.946 57.035 56.100 -0.018 0.000 1.166 396 R CB 0.246 30.537 30.300 -0.015 0.000 1.626 396 R HN 0.281 nan 8.270 nan 0.000 0.529 397 G N -0.897 107.888 108.800 -0.025 0.000 2.763 397 G HA2 0.430 4.362 3.960 -0.048 0.000 0.205 397 G HA3 0.430 4.362 3.960 -0.048 0.000 0.205 397 G C 1.257 176.144 174.900 -0.023 0.000 1.137 397 G CA 1.976 47.062 45.100 -0.023 0.000 0.839 397 G HN 1.394 nan 8.290 nan 0.000 0.596 398 I N -2.230 118.320 120.570 -0.032 0.000 4.734 398 I HA 0.505 4.646 4.170 -0.048 0.000 0.334 398 I C 0.599 176.689 176.117 -0.046 0.000 0.582 398 I CA 1.381 62.663 61.300 -0.030 0.000 1.508 398 I CB -0.719 nan 38.000 nan 0.000 3.357 398 I HN 1.405 nan 8.210 nan 0.000 1.026 399 T N -0.801 113.715 114.554 -0.063 0.000 3.247 399 T HA 0.934 5.255 4.350 -0.048 0.000 0.395 399 T C -0.441 174.194 174.700 -0.109 0.000 1.772 399 T CA 1.164 63.207 62.100 -0.096 0.000 1.117 399 T CB -0.193 68.628 68.868 -0.077 0.000 1.626 399 T HN 2.397 nan 8.240 nan 0.000 0.481 400 E N 2.676 122.777 120.200 -0.165 0.000 2.705 400 E HA 0.584 4.905 4.350 -0.048 0.000 0.373 400 E C -3.313 173.135 176.600 -0.253 0.000 1.071 400 E CA -0.761 55.540 56.400 -0.166 0.000 0.790 400 E CB 0.455 30.088 29.700 -0.112 0.000 1.478 400 E HN 0.623 nan 8.360 nan 0.000 0.391 401 P HA 0.198 nan 4.420 nan 0.000 0.244 401 P C 0.054 177.050 177.300 -0.507 0.000 1.769 401 P CA 0.167 62.926 63.100 -0.568 0.000 1.102 401 P CB 0.196 31.385 31.700 -0.853 0.000 1.937 402 T N 5.175 119.588 114.554 -0.234 0.000 2.779 402 T HA 0.278 4.600 4.350 -0.048 0.000 0.296 402 T C -2.090 172.629 174.700 0.033 0.000 0.938 402 T CA -1.974 60.093 62.100 -0.055 0.000 1.119 402 T CB 0.140 68.992 68.868 -0.027 0.000 0.891 402 T HN 0.226 nan 8.240 nan 0.000 0.526 403 P HA 0.430 nan 4.420 nan 0.000 0.279 403 P C -1.019 176.318 177.300 0.060 0.000 1.276 403 P CA -0.458 62.800 63.100 0.262 0.000 0.801 403 P CB 0.954 33.001 31.700 0.578 0.000 1.127 404 T N 0.505 114.977 114.554 -0.137 0.000 3.172 404 T HA 0.429 4.750 4.350 -0.048 0.000 0.320 404 T C -1.127 173.410 174.700 -0.271 0.000 1.085 404 T CA -0.037 61.995 62.100 -0.114 0.000 1.052 404 T CB 0.255 69.065 68.868 -0.098 0.000 1.107 404 T HN 0.103 nan 8.240 nan 0.000 0.458 405 F N 2.203 122.167 119.950 0.023 0.000 2.325 405 F HA 0.549 5.046 4.527 -0.050 0.000 0.369 405 F C 0.718 176.473 175.800 -0.075 0.000 1.095 405 F CA -0.638 57.345 58.000 -0.028 0.000 1.082 405 F CB 1.604 40.575 39.000 -0.048 0.000 1.289 405 F HN 0.422 nan 8.300 nan 0.000 0.462 406 S N 3.188 118.878 115.700 -0.016 0.000 2.594 406 S HA 0.704 5.145 4.470 -0.048 0.000 0.322 406 S C -0.060 174.408 174.600 -0.220 0.000 1.085 406 S CA -0.680 57.473 58.200 -0.078 0.000 1.116 406 S CB 0.289 63.449 63.200 -0.067 0.000 0.979 406 S HN 0.715 nan 8.310 nan 0.000 0.465 407 A N 3.120 125.825 122.820 -0.192 0.000 2.573 407 A HA 0.274 4.566 4.320 -0.048 0.000 0.250 407 A C 1.374 178.619 177.584 -0.564 0.000 1.049 407 A CA 0.472 52.290 52.037 -0.365 0.000 0.767 407 A CB -1.397 17.454 19.000 -0.250 0.000 0.965 407 A HN 1.757 nan 8.150 nan 0.000 0.514 408 C N 0.516 119.234 119.300 -0.970 0.000 4.465 408 C HA -0.209 4.223 4.460 -0.048 0.000 0.274 408 C C 0.658 175.389 174.990 -0.432 0.000 1.337 408 C CA 0.448 58.673 59.018 -1.321 0.000 1.822 408 C CB -3.286 23.901 27.740 -0.922 0.000 1.357 408 C HN 1.701 nan 8.230 nan 0.000 0.753 409 F N -1.796 117.979 119.950 -0.292 0.000 3.093 409 F HA -0.046 4.451 4.527 -0.050 0.000 0.287 409 F C 1.000 176.957 175.800 0.263 0.000 0.882 409 F CA 1.834 59.847 58.000 0.021 0.000 1.063 409 F CB -1.533 37.538 39.000 0.119 0.000 1.097 409 F HN 1.013 nan 8.300 nan 0.000 0.604 410 G N -1.524 107.390 108.800 0.190 0.000 4.180 410 G HA2 0.519 4.450 3.960 -0.048 0.000 0.234 410 G HA3 0.519 4.450 3.960 -0.048 0.000 0.234 410 G C 0.438 175.238 174.900 -0.168 0.000 3.778 410 G CA -0.052 45.145 45.100 0.161 0.000 0.598 410 G HN 0.690 nan 8.290 nan 0.000 0.220 411 A N 0.374 123.064 122.820 -0.216 0.000 2.015 411 A HA 0.372 4.663 4.320 -0.048 0.000 0.219 411 A C 2.658 180.079 177.584 -0.272 0.000 1.163 411 A CA 2.324 54.256 52.037 -0.175 0.000 0.646 411 A CB -0.216 18.745 19.000 -0.064 0.000 0.806 411 A HN 1.529 nan 8.150 nan 0.000 0.448 412 A N -1.150 121.325 122.820 -0.575 0.000 2.070 412 A HA 0.069 4.360 4.320 -0.048 0.000 0.220 412 A C 1.336 178.510 177.584 -0.683 0.000 1.159 412 A CA 1.368 52.977 52.037 -0.713 0.000 0.656 412 A CB -0.622 17.816 19.000 -0.937 0.000 0.800 412 A HN 0.563 nan 8.150 nan 0.000 0.453 413 F N -1.772 118.133 119.950 -0.076 0.000 2.706 413 F HA 0.396 4.894 4.527 -0.048 0.000 0.313 413 F C -0.090 175.559 175.800 -0.252 0.000 1.096 413 F CA -1.392 56.511 58.000 -0.162 0.000 1.219 413 F CB -0.155 38.712 39.000 -0.222 0.000 1.051 413 F HN -0.126 nan 8.300 nan 0.000 0.568 414 L N 0.535 121.689 121.223 -0.115 0.000 2.360 414 L HA 0.234 4.545 4.340 -0.048 0.000 0.276 414 L C 1.283 178.195 176.870 0.071 0.000 1.121 414 L CA 0.473 55.237 54.840 -0.128 0.000 0.845 414 L CB 0.964 42.916 42.059 -0.178 0.000 1.143 414 L HN 0.006 nan 8.230 nan 0.000 0.452 415 S N 2.988 118.704 115.700 0.027 0.000 2.503 415 S HA 0.360 4.801 4.470 -0.048 0.000 0.215 415 S C 0.495 174.854 174.600 -0.402 0.000 1.003 415 S CA -0.029 57.951 58.200 -0.367 0.000 0.910 415 S CB 0.218 63.147 63.200 -0.451 0.000 0.790 415 S HN 0.361 nan 8.310 nan 0.000 0.514 416 L N 0.312 121.553 121.223 0.029 0.000 2.271 416 L HA 0.472 4.783 4.340 -0.048 0.000 0.265 416 L C 0.342 177.153 176.870 -0.098 0.000 1.013 416 L CA -1.109 53.704 54.840 -0.044 0.000 0.820 416 L CB 0.541 42.461 42.059 -0.232 0.000 1.352 416 L HN 0.206 nan 8.230 nan 0.000 0.443 417 H N 1.389 120.212 119.070 -0.412 0.000 2.897 417 H HA 0.008 4.534 4.556 -0.049 0.000 0.347 417 H C -1.966 173.048 175.328 -0.522 0.000 1.068 417 H CA -0.812 54.719 56.048 -0.860 0.000 1.426 417 H CB 1.689 31.151 29.762 -0.501 0.000 1.410 417 H HN 0.265 nan 8.280 nan 0.000 0.597 418 P HA -0.198 nan 4.420 nan 0.000 0.216 418 P C 1.506 178.749 177.300 -0.094 0.000 1.154 418 P CA 2.843 65.645 63.100 -0.496 0.000 0.865 418 P CB -0.013 31.267 31.700 -0.701 0.000 0.789 419 T N -3.267 111.310 114.554 0.038 0.000 2.881 419 T HA -0.215 4.106 4.350 -0.048 0.000 0.270 419 T C 1.785 176.513 174.700 0.046 0.000 1.068 419 T CA 1.140 63.290 62.100 0.083 0.000 1.131 419 T CB -1.029 67.904 68.868 0.108 0.000 0.871 419 T HN 0.250 nan 8.240 nan 0.000 0.479 420 Q N -0.230 119.562 119.800 -0.013 0.000 2.224 420 Q HA -0.036 4.275 4.340 -0.048 0.000 0.203 420 Q C 1.805 177.686 176.000 -0.200 0.000 0.970 420 Q CA 1.333 57.037 55.803 -0.164 0.000 0.865 420 Q CB -0.316 28.239 28.738 -0.306 0.000 0.922 420 Q HN 0.705 nan 8.270 nan 0.000 0.445 421 Y N -0.325 119.987 120.300 0.020 0.000 2.269 421 Y HA -0.035 4.486 4.550 -0.049 0.000 0.294 421 Y C 2.403 178.436 175.900 0.222 0.000 1.120 421 Y CA 0.774 58.956 58.100 0.137 0.000 1.159 421 Y CB -0.319 38.244 38.460 0.172 0.000 1.024 421 Y HN 0.091 nan 8.280 nan 0.000 0.532 422 A N 0.119 123.183 122.820 0.407 0.000 1.933 422 A HA -0.237 4.054 4.320 -0.048 0.000 0.218 422 A C 2.140 179.758 177.584 0.057 0.000 1.175 422 A CA 1.891 54.097 52.037 0.282 0.000 0.628 422 A CB -0.649 18.517 19.000 0.277 0.000 0.814 422 A HN 0.522 nan 8.150 nan 0.000 0.444 423 E N 0.081 120.301 120.200 0.035 0.000 2.017 423 E HA -0.165 4.156 4.350 -0.048 0.000 0.193 423 E C 2.073 178.640 176.600 -0.056 0.000 0.997 423 E CA 2.134 58.520 56.400 -0.023 0.000 0.804 423 E CB -0.232 29.445 29.700 -0.038 0.000 0.757 423 E HN 0.526 nan 8.360 nan 0.000 0.448 424 V N 0.211 120.094 119.914 -0.052 0.000 2.490 424 V HA -0.198 3.893 4.120 -0.048 0.000 0.250 424 V C 2.402 178.429 176.094 -0.112 0.000 1.061 424 V CA 1.374 63.631 62.300 -0.072 0.000 1.064 424 V CB -0.734 31.063 31.823 -0.042 0.000 0.670 424 V HN 0.313 nan 8.190 nan 0.000 0.461 425 L N 0.116 121.290 121.223 -0.081 0.000 2.072 425 L HA -0.038 4.273 4.340 -0.048 0.000 0.205 425 L C 2.584 179.315 176.870 -0.232 0.000 1.079 425 L CA 1.969 56.722 54.840 -0.146 0.000 0.752 425 L CB -0.282 41.653 42.059 -0.206 0.000 0.906 425 L HN 0.321 nan 8.230 nan 0.000 0.436 426 V N 1.432 121.241 119.914 -0.175 0.000 2.343 426 V HA -0.301 3.791 4.120 -0.048 0.000 0.247 426 V C 2.692 178.684 176.094 -0.170 0.000 1.051 426 V CA 2.218 64.430 62.300 -0.147 0.000 1.036 426 V CB -0.705 31.067 31.823 -0.085 0.000 0.654 426 V HN 0.589 nan 8.190 nan 0.000 0.451 427 K N -0.264 120.032 120.400 -0.174 0.000 2.211 427 K HA -0.145 4.146 4.320 -0.048 0.000 0.203 427 K C 2.207 178.643 176.600 -0.273 0.000 1.050 427 K CA 1.113 57.294 56.287 -0.177 0.000 0.945 427 K CB -0.231 32.186 32.500 -0.138 0.000 0.732 427 K HN 0.205 nan 8.250 nan 0.000 0.451 428 R N 0.760 120.989 120.500 -0.452 0.000 2.073 428 R HA 0.115 4.427 4.340 -0.048 0.000 0.229 428 R C 2.260 178.135 176.300 -0.709 0.000 1.120 428 R CA 1.358 56.960 56.100 -0.831 0.000 0.967 428 R CB -0.529 28.789 30.300 -1.637 0.000 0.862 428 R HN 0.377 nan 8.270 nan 0.000 0.436 429 M N 0.666 119.972 119.600 -0.490 0.000 2.159 429 M HA -0.178 4.273 4.480 -0.048 0.000 0.263 429 M C 2.182 178.430 176.300 -0.088 0.000 1.063 429 M CA 1.693 56.903 55.300 -0.151 0.000 1.110 429 M CB -0.203 32.349 32.600 -0.080 0.000 1.374 429 M HN 0.154 nan 8.290 nan 0.000 0.411 430 Q N -0.221 119.501 119.800 -0.130 0.000 2.046 430 Q HA -0.081 4.231 4.340 -0.048 0.000 0.200 430 Q C 2.195 178.143 176.000 -0.085 0.000 0.975 430 Q CA 1.542 57.291 55.803 -0.090 0.000 0.836 430 Q CB -0.239 28.446 28.738 -0.089 0.000 0.896 430 Q HN 0.565 nan 8.270 nan 0.000 0.428 431 A N 0.777 123.524 122.820 -0.122 0.000 2.015 431 A HA -0.031 4.261 4.320 -0.048 0.000 0.219 431 A C 2.087 179.604 177.584 -0.111 0.000 1.163 431 A CA 1.502 53.466 52.037 -0.121 0.000 0.646 431 A CB -0.387 18.520 19.000 -0.155 0.000 0.806 431 A HN 0.367 nan 8.150 nan 0.000 0.448 432 A N -1.901 120.884 122.820 -0.058 0.000 2.195 432 A HA 0.434 4.726 4.320 -0.048 0.000 0.210 432 A C 1.711 179.321 177.584 0.044 0.000 1.165 432 A CA 1.098 53.152 52.037 0.028 0.000 0.806 432 A CB -0.701 18.463 19.000 0.273 0.000 0.847 432 A HN 1.843 nan 8.150 nan 0.000 0.482 433 G N -0.836 107.974 108.800 0.016 0.000 2.246 433 G HA2 0.100 4.031 3.960 -0.048 0.000 0.273 433 G HA3 0.100 4.031 3.960 -0.048 0.000 0.273 433 G C 0.359 175.279 174.900 0.034 0.000 1.055 433 G CA 0.450 45.556 45.100 0.011 0.000 0.851 433 G HN 1.497 nan 8.290 nan 0.000 0.500 434 A N -0.680 122.179 122.820 0.064 0.000 2.371 434 A HA 0.698 4.989 4.320 -0.048 0.000 0.257 434 A C 0.502 178.088 177.584 0.004 0.000 1.089 434 A CA 0.212 52.300 52.037 0.084 0.000 0.794 434 A CB 0.486 19.605 19.000 0.198 0.000 1.029 434 A HN 0.620 nan 8.150 nan 0.000 0.488 435 Q N -0.160 119.630 119.800 -0.016 0.000 2.306 435 Q HA 0.635 4.946 4.340 -0.048 0.000 0.265 435 Q C -0.479 175.346 176.000 -0.291 0.000 1.022 435 Q CA -0.684 55.020 55.803 -0.164 0.000 0.853 435 Q CB 2.265 30.917 28.738 -0.143 0.000 1.327 435 Q HN 0.888 nan 8.270 nan 0.000 0.449 436 A N 1.887 124.390 122.820 -0.528 0.000 2.340 436 A HA 0.809 5.100 4.320 -0.048 0.000 0.331 436 A C -1.611 175.456 177.584 -0.861 0.000 1.140 436 A CA -0.389 51.307 52.037 -0.568 0.000 0.801 436 A CB 0.759 19.462 19.000 -0.494 0.000 1.234 436 A HN 0.662 nan 8.150 nan 0.000 0.469 437 Y N 0.100 120.227 120.300 -0.287 0.000 2.553 437 Y HA 0.554 5.079 4.550 -0.042 0.000 0.347 437 Y C -0.426 175.386 175.900 -0.146 0.000 1.019 437 Y CA -0.828 57.168 58.100 -0.174 0.000 1.032 437 Y CB 2.050 40.431 38.460 -0.133 0.000 1.284 437 Y HN 0.597 nan 8.280 nan 0.000 0.466 438 L N 3.535 124.811 121.223 0.088 0.000 2.313 438 L HA 0.739 5.050 4.340 -0.048 0.000 0.283 438 L C -1.523 175.412 176.870 0.109 0.000 1.013 438 L CA -0.877 54.031 54.840 0.113 0.000 0.816 438 L CB 1.295 43.375 42.059 0.036 0.000 1.236 438 L HN 0.528 nan 8.230 nan 0.000 0.419 439 V N 4.064 124.055 119.914 0.128 0.000 2.487 439 V HA 0.315 4.406 4.120 -0.048 0.000 0.298 439 V C -0.187 175.965 176.094 0.098 0.000 1.028 439 V CA -0.847 61.508 62.300 0.093 0.000 0.860 439 V CB 1.952 33.824 31.823 0.082 0.000 0.991 439 V HN 0.715 nan 8.190 nan 0.000 0.427 440 N N 2.791 121.539 118.700 0.079 0.000 2.558 440 N HA 0.155 4.867 4.740 -0.048 0.000 0.233 440 N C 0.973 176.493 175.510 0.017 0.000 1.038 440 N CA 0.051 53.152 53.050 0.086 0.000 0.934 440 N CB 1.381 39.939 38.487 0.118 0.000 1.175 440 N HN 0.781 nan 8.380 nan 0.000 0.512 441 T N -0.430 114.112 114.554 -0.019 0.000 3.169 441 T HA 0.236 4.557 4.350 -0.048 0.000 0.250 441 T C 1.126 175.685 174.700 -0.236 0.000 1.111 441 T CA 0.034 62.071 62.100 -0.105 0.000 1.010 441 T CB 0.004 68.812 68.868 -0.099 0.000 0.984 441 T HN 0.302 nan 8.240 nan 0.000 0.537 442 G N 0.282 108.971 108.800 -0.186 0.000 3.086 442 G HA2 0.457 4.389 3.960 -0.048 0.000 0.159 442 G HA3 0.457 4.389 3.960 -0.048 0.000 0.159 442 G C -0.355 174.275 174.900 -0.449 0.000 1.654 442 G CA -0.872 43.998 45.100 -0.384 0.000 1.078 442 G HN 0.454 nan 8.290 nan 0.000 0.558 443 W N 0.263 121.606 121.300 0.072 0.000 2.578 443 W HA 0.424 5.054 4.660 -0.050 0.000 0.364 443 W C -0.089 176.490 176.519 0.100 0.000 1.144 443 W CA -0.369 57.016 57.345 0.067 0.000 1.242 443 W CB 1.536 31.029 29.460 0.055 0.000 1.382 443 W HN 0.634 nan 8.180 nan 0.000 0.625 444 N N -1.342 117.532 118.700 0.290 0.000 3.379 444 N HA 0.370 5.082 4.740 -0.048 0.000 0.350 444 N C 0.787 176.302 175.510 0.009 0.000 1.553 444 N CA -0.333 52.826 53.050 0.182 0.000 0.712 444 N CB -0.280 38.262 38.487 0.092 0.000 1.880 444 N HN 0.358 nan 8.380 nan 0.000 0.648 445 G N -1.465 107.107 108.800 -0.379 0.000 2.559 445 G HA2 -0.136 3.796 3.960 -0.048 0.000 0.216 445 G HA3 -0.136 3.796 3.960 -0.048 0.000 0.216 445 G C 0.946 175.625 174.900 -0.368 0.000 1.126 445 G CA 1.379 45.910 45.100 -0.949 0.000 0.778 445 G HN 0.816 nan 8.290 nan 0.000 0.543 446 T N -2.802 111.662 114.554 -0.150 0.000 3.085 446 T HA 0.310 4.631 4.350 -0.048 0.000 0.263 446 T C 2.061 176.773 174.700 0.020 0.000 1.127 446 T CA 0.989 63.059 62.100 -0.050 0.000 1.103 446 T CB -0.050 68.808 68.868 -0.016 0.000 0.921 446 T HN 1.189 nan 8.240 nan 0.000 0.510 447 G N 1.116 109.959 108.800 0.071 0.000 2.184 447 G HA2 -0.255 3.677 3.960 -0.048 0.000 0.264 447 G HA3 -0.255 3.677 3.960 -0.048 0.000 0.264 447 G C -0.065 174.992 174.900 0.262 0.000 0.975 447 G CA 0.362 45.534 45.100 0.119 0.000 0.642 447 G HN 0.682 nan 8.290 nan 0.000 0.536 448 K N -0.209 120.349 120.400 0.263 0.000 2.259 448 K HA 0.573 4.865 4.320 -0.048 0.000 0.249 448 K C 0.369 177.036 176.600 0.111 0.000 0.942 448 K CA -0.976 55.446 56.287 0.225 0.000 0.816 448 K CB 1.809 34.358 32.500 0.083 0.000 1.155 448 K HN 0.192 nan 8.250 nan 0.000 0.428 449 R N 1.947 122.359 120.500 -0.148 0.000 2.543 449 R HA 0.110 4.422 4.340 -0.048 0.000 0.277 449 R C 0.002 176.124 176.300 -0.296 0.000 1.074 449 R CA -0.536 55.197 56.100 -0.612 0.000 1.076 449 R CB 0.361 30.202 30.300 -0.765 0.000 0.993 449 R HN 0.533 nan 8.270 nan 0.000 0.459 450 I N 3.670 124.072 120.570 -0.280 0.000 2.752 450 I HA -0.084 4.057 4.170 -0.048 0.000 0.289 450 I C -0.038 175.987 176.117 -0.154 0.000 1.197 450 I CA 0.759 61.964 61.300 -0.158 0.000 1.432 450 I CB 0.683 38.610 38.000 -0.122 0.000 1.359 450 I HN 0.728 nan 8.210 nan 0.000 0.571 451 S N 6.837 122.474 115.700 -0.106 0.000 2.568 451 S HA 0.130 4.571 4.470 -0.048 0.000 0.282 451 S C 1.417 175.959 174.600 -0.097 0.000 1.338 451 S CA -0.378 57.765 58.200 -0.096 0.000 1.045 451 S CB 0.415 63.573 63.200 -0.070 0.000 0.873 451 S HN 0.628 nan 8.310 nan 0.000 0.516 452 I N 2.023 122.534 120.570 -0.098 0.000 2.335 452 I HA -0.201 3.940 4.170 -0.048 0.000 0.251 452 I C 2.996 179.064 176.117 -0.081 0.000 1.129 452 I CA 1.858 63.101 61.300 -0.096 0.000 1.402 452 I CB -1.093 36.849 38.000 -0.097 0.000 1.069 452 I HN 0.929 nan 8.210 nan 0.000 0.424 453 K N 0.577 120.934 120.400 -0.071 0.000 2.026 453 K HA -0.247 4.044 4.320 -0.048 0.000 0.208 453 K C 1.638 178.205 176.600 -0.055 0.000 1.048 453 K CA 2.304 58.555 56.287 -0.061 0.000 0.929 453 K CB -1.225 31.243 32.500 -0.054 0.000 0.713 453 K HN 0.351 nan 8.250 nan 0.000 0.439 454 D N -0.590 119.777 120.400 -0.055 0.000 2.178 454 D HA -0.053 4.559 4.640 -0.048 0.000 0.202 454 D C 2.077 178.349 176.300 -0.048 0.000 0.974 454 D CA 1.629 55.600 54.000 -0.047 0.000 0.841 454 D CB 0.116 40.890 40.800 -0.044 0.000 0.953 454 D HN 0.494 nan 8.370 nan 0.000 0.478 455 T N -0.028 114.490 114.554 -0.059 0.000 2.777 455 T HA -0.070 4.251 4.350 -0.048 0.000 0.266 455 T C 1.844 176.515 174.700 -0.049 0.000 1.040 455 T CA 0.709 62.776 62.100 -0.055 0.000 1.141 455 T CB -0.067 68.757 68.868 -0.072 0.000 0.868 455 T HN 0.113 nan 8.240 nan 0.000 0.444 456 R N 1.052 121.516 120.500 -0.059 0.000 2.120 456 R HA 0.050 4.362 4.340 -0.048 0.000 0.234 456 R C 2.744 179.018 176.300 -0.044 0.000 1.123 456 R CA 1.165 57.232 56.100 -0.056 0.000 0.975 456 R CB -0.409 29.852 30.300 -0.065 0.000 0.866 456 R HN 0.372 nan 8.270 nan 0.000 0.446 457 A N 1.003 123.797 122.820 -0.042 0.000 1.968 457 A HA -0.081 4.211 4.320 -0.048 0.000 0.217 457 A C 2.075 179.636 177.584 -0.039 0.000 1.169 457 A CA 0.969 52.983 52.037 -0.038 0.000 0.638 457 A CB -0.264 18.716 19.000 -0.035 0.000 0.812 457 A HN 0.159 nan 8.150 nan 0.000 0.446 458 I N -0.058 120.489 120.570 -0.038 0.000 2.353 458 I HA -0.167 3.974 4.170 -0.048 0.000 0.248 458 I C 1.969 178.052 176.117 -0.057 0.000 1.119 458 I CA 0.564 61.839 61.300 -0.042 0.000 1.417 458 I CB -0.140 37.841 38.000 -0.032 0.000 1.078 458 I HN 0.222 nan 8.210 nan 0.000 0.421 459 I N 0.683 121.233 120.570 -0.033 0.000 2.286 459 I HA -0.262 3.880 4.170 -0.048 0.000 0.248 459 I C 2.076 178.166 176.117 -0.044 0.000 1.115 459 I CA 1.596 62.891 61.300 -0.009 0.000 1.392 459 I CB -1.256 36.785 38.000 0.067 0.000 1.065 459 I HN 0.256 nan 8.210 nan 0.000 0.418 460 D N 1.237 121.612 120.400 -0.042 0.000 2.117 460 D HA -0.098 4.514 4.640 -0.048 0.000 0.197 460 D C 2.273 178.533 176.300 -0.068 0.000 0.987 460 D CA 1.528 55.499 54.000 -0.047 0.000 0.829 460 D CB -0.068 40.709 40.800 -0.039 0.000 0.961 460 D HN 0.286 nan 8.370 nan 0.000 0.460 461 A N 0.545 123.322 122.820 -0.072 0.000 2.019 461 A HA -0.123 4.168 4.320 -0.048 0.000 0.219 461 A C 2.327 179.835 177.584 -0.128 0.000 1.164 461 A CA 0.816 52.806 52.037 -0.078 0.000 0.644 461 A CB -0.551 18.412 19.000 -0.062 0.000 0.805 461 A HN 0.200 nan 8.150 nan 0.000 0.449 462 I N -0.688 119.761 120.570 -0.201 0.000 2.235 462 I HA -0.172 3.970 4.170 -0.048 0.000 0.241 462 I C 2.223 178.159 176.117 -0.300 0.000 1.085 462 I CA 0.879 61.947 61.300 -0.386 0.000 1.378 462 I CB -0.342 37.308 38.000 -0.584 0.000 1.076 462 I HN 0.248 nan 8.210 nan 0.000 0.415 463 L N 1.399 122.500 121.223 -0.202 0.000 2.131 463 L HA -0.192 4.119 4.340 -0.048 0.000 0.210 463 L C 1.742 178.560 176.870 -0.086 0.000 1.092 463 L CA 1.391 56.152 54.840 -0.133 0.000 0.759 463 L CB -0.775 41.237 42.059 -0.079 0.000 0.903 463 L HN 0.505 nan 8.230 nan 0.000 0.435 464 N N -0.573 118.081 118.700 -0.076 0.000 2.230 464 N HA 0.081 4.793 4.740 -0.048 0.000 0.202 464 N C 1.153 176.639 175.510 -0.041 0.000 1.119 464 N CA 0.600 53.621 53.050 -0.048 0.000 0.851 464 N CB 0.570 39.034 38.487 -0.038 0.000 0.990 464 N HN 0.165 nan 8.380 nan 0.000 0.497 465 G N -0.791 107.977 108.800 -0.053 0.000 2.159 465 G HA2 -0.346 3.585 3.960 -0.048 0.000 0.256 465 G HA3 -0.346 3.585 3.960 -0.048 0.000 0.256 465 G C 1.075 175.964 174.900 -0.019 0.000 0.977 465 G CA 0.497 45.581 45.100 -0.026 0.000 0.652 465 G HN 0.339 nan 8.290 nan 0.000 0.531 466 S N -0.468 115.213 115.700 -0.032 0.000 2.382 466 S HA -0.017 4.425 4.470 -0.048 0.000 0.228 466 S C 2.174 176.767 174.600 -0.011 0.000 1.027 466 S CA 1.163 59.351 58.200 -0.021 0.000 0.991 466 S CB -0.134 63.050 63.200 -0.027 0.000 0.823 466 S HN 0.494 nan 8.310 nan 0.000 0.469 467 L N 2.007 123.217 121.223 -0.022 0.000 2.072 467 L HA -0.086 4.225 4.340 -0.048 0.000 0.205 467 L C 1.439 178.339 176.870 0.051 0.000 1.079 467 L CA 1.891 56.734 54.840 0.005 0.000 0.752 467 L CB -1.050 40.990 42.059 -0.031 0.000 0.906 467 L HN 0.277 nan 8.230 nan 0.000 0.436 468 D N -0.078 120.359 120.400 0.062 0.000 2.218 468 D HA -0.179 4.433 4.640 -0.048 0.000 0.204 468 D C 1.265 177.590 176.300 0.042 0.000 0.976 468 D CA 1.280 55.326 54.000 0.077 0.000 0.853 468 D CB 0.031 40.880 40.800 0.082 0.000 0.939 468 D HN 0.544 nan 8.370 nan 0.000 0.481 469 N N 0.139 118.855 118.700 0.028 0.000 2.325 469 N HA 0.121 4.832 4.740 -0.048 0.000 0.182 469 N C 0.389 175.912 175.510 0.021 0.000 1.088 469 N CA -0.188 52.874 53.050 0.020 0.000 0.879 469 N CB 0.556 39.050 38.487 0.012 0.000 0.983 469 N HN 0.007 nan 8.380 nan 0.000 0.471 470 A N 0.769 123.604 122.820 0.025 0.000 2.425 470 A HA 0.072 4.363 4.320 -0.048 0.000 0.242 470 A C 0.397 178.003 177.584 0.037 0.000 1.077 470 A CA -0.088 51.966 52.037 0.029 0.000 0.781 470 A CB 0.338 19.356 19.000 0.030 0.000 1.020 470 A HN 0.087 nan 8.150 nan 0.000 0.494 471 E N 0.555 120.781 120.200 0.045 0.000 2.289 471 E HA 0.341 4.662 4.350 -0.048 0.000 0.278 471 E C -0.135 176.517 176.600 0.087 0.000 1.032 471 E CA 0.283 56.717 56.400 0.057 0.000 0.854 471 E CB 0.892 30.623 29.700 0.053 0.000 1.046 471 E HN 0.762 nan 8.360 nan 0.000 0.409 472 T N 0.868 115.474 114.554 0.087 0.000 2.907 472 T HA 0.693 5.015 4.350 -0.048 0.000 0.292 472 T C -0.303 174.494 174.700 0.163 0.000 1.043 472 T CA -0.912 61.245 62.100 0.094 0.000 1.003 472 T CB 0.796 69.666 68.868 0.003 0.000 1.084 472 T HN 0.342 nan 8.240 nan 0.000 0.483 473 F N -0.838 119.110 119.950 -0.003 0.000 2.579 473 F HA 0.789 5.288 4.527 -0.047 0.000 0.324 473 F C -0.397 175.403 175.800 -0.001 0.000 1.058 473 F CA -1.099 56.898 58.000 -0.005 0.000 0.944 473 F CB 1.174 40.167 39.000 -0.013 0.000 1.245 473 F HN 0.523 nan 8.300 nan 0.000 0.477 474 T N 3.885 118.480 114.554 0.067 0.000 2.780 474 T HA 0.344 4.666 4.350 -0.048 0.000 0.294 474 T C -0.519 174.177 174.700 -0.007 0.000 0.949 474 T CA -0.289 61.792 62.100 -0.031 0.000 1.074 474 T CB 0.907 69.792 68.868 0.029 0.000 0.910 474 T HN 0.646 nan 8.240 nan 0.000 0.501 475 L N 7.811 128.976 121.223 -0.096 0.000 2.360 475 L HA 0.350 4.661 4.340 -0.048 0.000 0.276 475 L C -2.024 174.928 176.870 0.137 0.000 1.121 475 L CA -1.738 53.104 54.840 0.003 0.000 0.845 475 L CB 0.235 42.286 42.059 -0.013 0.000 1.143 475 L HN 0.348 nan 8.230 nan 0.000 0.452 476 P HA 0.024 nan 4.420 nan 0.000 0.268 476 P C 0.631 178.071 177.300 0.234 0.000 1.208 476 P CA 0.031 63.246 63.100 0.192 0.000 0.777 476 P CB 0.768 32.590 31.700 0.203 0.000 0.875 477 M N -0.925 118.704 119.600 0.049 0.000 2.804 477 M HA -0.332 4.120 4.480 -0.048 0.000 0.147 477 M C 1.270 177.376 176.300 -0.323 0.000 0.698 477 M CA 2.017 57.217 55.300 -0.166 0.000 0.560 477 M CB -1.848 30.600 32.600 -0.254 0.000 2.062 477 M HN 0.218 nan 8.290 nan 0.000 0.258 478 F N 0.926 120.863 119.950 -0.022 0.000 2.615 478 F HA 0.135 4.635 4.527 -0.045 0.000 0.297 478 F C 1.197 176.961 175.800 -0.059 0.000 1.124 478 F CA 0.931 58.884 58.000 -0.077 0.000 1.451 478 F CB -0.092 38.883 39.000 -0.042 0.000 1.103 478 F HN 0.295 nan 8.300 nan 0.000 0.569 479 N N 1.365 120.126 118.700 0.101 0.000 2.725 479 N HA -0.210 4.501 4.740 -0.048 0.000 0.251 479 N C -0.814 174.718 175.510 0.036 0.000 1.031 479 N CA 0.552 53.625 53.050 0.038 0.000 0.720 479 N CB -1.751 36.723 38.487 -0.022 0.000 0.930 479 N HN 0.282 nan 8.380 nan 0.000 0.543 480 L N 0.059 121.313 121.223 0.051 0.000 2.289 480 L HA 0.518 4.830 4.340 -0.048 0.000 0.285 480 L C 0.965 177.779 176.870 -0.094 0.000 1.049 480 L CA -0.751 54.087 54.840 -0.003 0.000 0.804 480 L CB 1.358 43.422 42.059 0.009 0.000 1.195 480 L HN 0.181 nan 8.230 nan 0.000 0.428 481 A N 6.300 129.066 122.820 -0.091 0.000 2.544 481 A HA 0.401 4.692 4.320 -0.048 0.000 0.301 481 A C 0.091 177.572 177.584 -0.172 0.000 1.368 481 A CA -0.370 51.590 52.037 -0.128 0.000 1.045 481 A CB -0.726 18.232 19.000 -0.069 0.000 1.129 481 A HN 0.664 nan 8.150 nan 0.000 0.540 482 I N 0.826 121.189 120.570 -0.345 0.000 2.428 482 I HA 0.548 4.690 4.170 -0.048 0.000 0.296 482 I C -2.414 173.556 176.117 -0.245 0.000 0.985 482 I CA -2.756 58.345 61.300 -0.332 0.000 1.260 482 I CB 1.878 39.599 38.000 -0.465 0.000 1.389 482 I HN 0.273 nan 8.210 nan 0.000 0.484 483 P HA -0.000 nan 4.420 nan 0.000 0.271 483 P C 0.434 177.811 177.300 0.127 0.000 1.216 483 P CA -0.046 63.069 63.100 0.026 0.000 0.776 483 P CB 1.282 32.996 31.700 0.023 0.000 0.881 484 T N 0.683 115.347 114.554 0.183 0.000 2.951 484 T HA -0.067 4.254 4.350 -0.048 0.000 0.268 484 T C 0.530 175.301 174.700 0.119 0.000 1.073 484 T CA 1.065 63.296 62.100 0.218 0.000 1.134 484 T CB -0.168 68.785 68.868 0.142 0.000 0.884 484 T HN 0.754 nan 8.240 nan 0.000 0.479 485 E N -0.819 119.427 120.200 0.076 0.000 2.392 485 E HA 0.509 4.830 4.350 -0.048 0.000 0.281 485 E C -1.960 174.656 176.600 0.027 0.000 1.088 485 E CA -0.993 55.434 56.400 0.044 0.000 0.850 485 E CB 0.633 30.351 29.700 0.030 0.000 1.267 485 E HN 0.175 nan 8.360 nan 0.000 0.438 486 L N 1.207 122.439 121.223 0.015 0.000 2.455 486 L HA 0.529 4.841 4.340 -0.048 0.000 0.264 486 L C -2.462 174.406 176.870 -0.004 0.000 0.968 486 L CA -2.220 52.622 54.840 0.002 0.000 0.827 486 L CB 2.735 44.792 42.059 -0.004 0.000 1.317 486 L HN 0.536 nan 8.230 nan 0.000 0.407 487 P HA 0.131 nan 4.420 nan 0.000 0.271 487 P C 0.636 177.926 177.300 -0.016 0.000 1.233 487 P CA 0.651 63.745 63.100 -0.011 0.000 0.764 487 P CB 1.254 32.947 31.700 -0.013 0.000 0.825 488 G N 1.788 110.579 108.800 -0.015 0.000 2.234 488 G HA2 -0.208 3.723 3.960 -0.048 0.000 0.235 488 G HA3 -0.208 3.723 3.960 -0.048 0.000 0.235 488 G C -0.140 174.749 174.900 -0.019 0.000 0.997 488 G CA 0.064 45.153 45.100 -0.019 0.000 0.623 488 G HN 0.748 nan 8.290 nan 0.000 0.514 489 V N 0.902 120.807 119.914 -0.015 0.000 2.667 489 V HA 0.702 4.794 4.120 -0.048 0.000 0.308 489 V C -0.259 175.830 176.094 -0.008 0.000 1.048 489 V CA -0.300 61.992 62.300 -0.014 0.000 0.928 489 V CB 1.830 33.644 31.823 -0.015 0.000 1.004 489 V HN 0.280 nan 8.190 nan 0.000 0.444 490 D N 3.807 124.202 120.400 -0.009 0.000 2.434 490 D HA 0.119 4.730 4.640 -0.048 0.000 0.252 490 D C 1.274 177.576 176.300 0.003 0.000 1.185 490 D CA 0.804 54.802 54.000 -0.004 0.000 0.886 490 D CB 1.531 42.327 40.800 -0.007 0.000 1.148 490 D HN 0.737 nan 8.370 nan 0.000 0.483 491 T N 3.308 117.866 114.554 0.007 0.000 2.833 491 T HA -0.170 4.152 4.350 -0.048 0.000 0.269 491 T C 2.068 176.781 174.700 0.021 0.000 1.054 491 T CA 2.077 64.186 62.100 0.016 0.000 1.135 491 T CB -0.242 68.634 68.868 0.012 0.000 0.869 491 T HN 0.580 nan 8.240 nan 0.000 0.466 492 K N 1.868 122.275 120.400 0.012 0.000 2.152 492 K HA -0.003 4.288 4.320 -0.048 0.000 0.206 492 K C 2.121 178.733 176.600 0.020 0.000 1.048 492 K CA 1.640 57.935 56.287 0.014 0.000 0.933 492 K CB -1.261 nan 32.500 nan 0.000 0.721 492 K HN 0.822 nan 8.250 nan 0.000 0.447 493 I N -2.647 117.934 120.570 0.017 0.000 3.059 493 I HA 0.081 4.223 4.170 -0.048 0.000 0.270 493 I C 2.045 178.179 176.117 0.028 0.000 1.238 493 I CA 0.460 61.772 61.300 0.020 0.000 1.478 493 I CB -0.121 37.885 38.000 0.009 0.000 1.097 493 I HN 0.123 nan 8.210 nan 0.000 0.455 494 L N 0.941 122.183 121.223 0.033 0.000 2.187 494 L HA -0.067 4.244 4.340 -0.048 0.000 0.213 494 L C 0.642 177.535 176.870 0.038 0.000 1.100 494 L CA 1.038 55.899 54.840 0.036 0.000 0.765 494 L CB -0.610 41.482 42.059 0.055 0.000 0.904 494 L HN 0.357 nan 8.230 nan 0.000 0.437 495 D N -0.126 120.311 120.400 0.062 0.000 2.414 495 D HA 0.151 4.762 4.640 -0.048 0.000 0.232 495 D C -1.628 174.660 176.300 -0.020 0.000 1.070 495 D CA -2.343 51.686 54.000 0.048 0.000 0.839 495 D CB 1.785 42.669 40.800 0.141 0.000 1.079 495 D HN -0.150 nan 8.370 nan 0.000 0.521 496 P HA -0.140 nan 4.420 nan 0.000 0.219 496 P C 1.031 178.337 177.300 0.011 0.000 1.146 496 P CA 0.706 63.820 63.100 0.024 0.000 0.808 496 P CB 0.519 32.303 31.700 0.141 0.000 0.779 497 R N -0.479 119.821 120.500 -0.333 0.000 2.148 497 R HA -0.032 4.279 4.340 -0.048 0.000 0.227 497 R C 2.039 178.396 176.300 0.094 0.000 1.103 497 R CA 0.879 56.864 56.100 -0.191 0.000 0.983 497 R CB -0.597 29.469 30.300 -0.390 0.000 0.874 497 R HN 0.229 nan 8.270 nan 0.000 0.451 498 N N 0.107 118.834 118.700 0.046 0.000 2.309 498 N HA -0.103 4.609 4.740 -0.048 0.000 0.182 498 N C 1.565 177.120 175.510 0.075 0.000 1.018 498 N CA 1.714 54.798 53.050 0.057 0.000 0.876 498 N CB -0.213 38.289 38.487 0.026 0.000 0.972 498 N HN 0.344 nan 8.380 nan 0.000 0.434 499 T N -2.851 111.750 114.554 0.079 0.000 3.148 499 T HA 0.046 4.367 4.350 -0.048 0.000 0.253 499 T C 0.385 175.009 174.700 -0.125 0.000 1.134 499 T CA 0.206 62.289 62.100 -0.029 0.000 1.051 499 T CB -0.344 68.477 68.868 -0.078 0.000 0.959 499 T HN -0.002 nan 8.240 nan 0.000 0.525 500 Y N 0.041 120.400 120.300 0.098 0.000 2.420 500 Y HA 0.671 5.193 4.550 -0.047 0.000 0.334 500 Y C 1.651 177.603 175.900 0.086 0.000 1.094 500 Y CA -0.868 57.303 58.100 0.117 0.000 1.126 500 Y CB 1.312 39.878 38.460 0.177 0.000 1.217 500 Y HN 0.012 nan 8.280 nan 0.000 0.462 501 A N 1.546 124.507 122.820 0.235 0.000 1.940 501 A HA -0.069 4.222 4.320 -0.048 0.000 0.219 501 A C 0.719 178.391 177.584 0.147 0.000 1.176 501 A CA 1.823 53.949 52.037 0.149 0.000 0.631 501 A CB -0.584 18.490 19.000 0.123 0.000 0.814 501 A HN 0.599 nan 8.150 nan 0.000 0.446 502 S N -3.261 112.552 115.700 0.187 0.000 2.540 502 S HA 0.575 5.016 4.470 -0.048 0.000 0.275 502 S C -2.697 172.001 174.600 0.163 0.000 1.123 502 S CA -1.220 57.066 58.200 0.142 0.000 0.907 502 S CB 1.868 65.132 63.200 0.106 0.000 1.081 502 S HN -0.063 nan 8.310 nan 0.000 0.476 503 P HA 0.012 nan 4.420 nan 0.000 0.231 503 P C 0.891 178.293 177.300 0.171 0.000 1.158 503 P CA 0.736 63.920 63.100 0.140 0.000 0.763 503 P CB 0.132 31.881 31.700 0.083 0.000 0.805 504 E N -0.411 119.860 120.200 0.118 0.000 2.216 504 E HA -0.113 4.208 4.350 -0.048 0.000 0.192 504 E C 1.888 178.517 176.600 0.049 0.000 0.988 504 E CA 0.887 57.341 56.400 0.089 0.000 0.834 504 E CB -0.358 29.383 29.700 0.068 0.000 0.772 504 E HN 0.479 nan 8.360 nan 0.000 0.479 505 Q N -0.586 119.235 119.800 0.036 0.000 2.046 505 Q HA -0.142 4.170 4.340 -0.048 0.000 0.200 505 Q C 1.983 177.824 176.000 -0.264 0.000 0.975 505 Q CA 1.232 57.011 55.803 -0.040 0.000 0.836 505 Q CB -0.282 28.509 28.738 0.089 0.000 0.896 505 Q HN 0.318 nan 8.270 nan 0.000 0.428 506 W N 1.912 122.835 121.300 -0.627 0.000 2.358 506 W HA -0.269 4.357 4.660 -0.057 0.000 0.303 506 W C 2.327 178.707 176.519 -0.231 0.000 1.208 506 W CA 1.895 58.831 57.345 -0.683 0.000 1.274 506 W CB -0.124 29.058 29.460 -0.463 0.000 1.138 506 W HN 0.135 nan 8.180 nan 0.000 0.515 507 Q N 0.936 120.746 119.800 0.017 0.000 2.045 507 Q HA -0.292 4.019 4.340 -0.048 0.000 0.206 507 Q C 2.015 177.883 176.000 -0.220 0.000 0.991 507 Q CA 2.561 58.315 55.803 -0.083 0.000 0.851 507 Q CB -0.669 28.126 28.738 0.095 0.000 0.911 507 Q HN 0.321 nan 8.270 nan 0.000 0.418 508 E N 0.001 120.117 120.200 -0.140 0.000 2.049 508 E HA -0.197 4.125 4.350 -0.048 0.000 0.198 508 E C 1.755 178.276 176.600 -0.132 0.000 1.007 508 E CA 1.870 58.209 56.400 -0.102 0.000 0.809 508 E CB -0.005 29.667 29.700 -0.047 0.000 0.749 508 E HN 0.397 nan 8.360 nan 0.000 0.450 509 K N -0.489 119.804 120.400 -0.177 0.000 2.155 509 K HA 0.037 4.329 4.320 -0.048 0.000 0.203 509 K C 2.114 178.574 176.600 -0.234 0.000 1.052 509 K CA 0.881 57.100 56.287 -0.114 0.000 0.948 509 K CB -0.063 32.422 32.500 -0.026 0.000 0.728 509 K HN 0.110 nan 8.250 nan 0.000 0.448 510 A N 1.932 124.449 122.820 -0.506 0.000 1.933 510 A HA -0.215 4.077 4.320 -0.048 0.000 0.218 510 A C 1.898 179.334 177.584 -0.247 0.000 1.175 510 A CA 1.488 53.226 52.037 -0.497 0.000 0.628 510 A CB -0.326 17.966 19.000 -1.180 0.000 0.814 510 A HN 0.287 nan 8.150 nan 0.000 0.444 511 E N -0.997 119.055 120.200 -0.248 0.000 2.106 511 E HA -0.109 4.213 4.350 -0.048 0.000 0.192 511 E C 2.023 178.546 176.600 -0.130 0.000 0.984 511 E CA 1.451 57.743 56.400 -0.179 0.000 0.806 511 E CB -0.260 29.361 29.700 -0.131 0.000 0.750 511 E HN 0.583 nan 8.360 nan 0.000 0.458 512 T N 1.598 116.088 114.554 -0.107 0.000 2.777 512 T HA -0.133 4.189 4.350 -0.048 0.000 0.266 512 T C 1.810 176.432 174.700 -0.130 0.000 1.040 512 T CA 0.755 62.812 62.100 -0.071 0.000 1.141 512 T CB -0.157 68.711 68.868 0.000 0.000 0.868 512 T HN 0.027 nan 8.240 nan 0.000 0.444 513 L N 1.234 122.331 121.223 -0.211 0.000 2.109 513 L HA 0.216 4.527 4.340 -0.048 0.000 0.207 513 L C 2.537 179.472 176.870 0.107 0.000 1.086 513 L CA 1.525 56.236 54.840 -0.216 0.000 0.760 513 L CB -0.948 40.957 42.059 -0.256 0.000 0.910 513 L HN 0.200 nan 8.230 nan 0.000 0.437 514 A N -0.494 122.305 122.820 -0.036 0.000 1.902 514 A HA -0.224 4.067 4.320 -0.048 0.000 0.217 514 A C 2.310 179.863 177.584 -0.052 0.000 1.181 514 A CA 1.900 53.807 52.037 -0.217 0.000 0.623 514 A CB -0.459 18.249 19.000 -0.487 0.000 0.818 514 A HN 0.489 nan 8.150 nan 0.000 0.443 515 K N -0.322 120.049 120.400 -0.048 0.000 2.097 515 K HA -0.009 4.283 4.320 -0.048 0.000 0.206 515 K C 1.811 178.420 176.600 0.016 0.000 1.049 515 K CA 1.274 57.548 56.287 -0.022 0.000 0.933 515 K CB -0.366 32.117 32.500 -0.028 0.000 0.717 515 K HN 0.455 nan 8.250 nan 0.000 0.442 516 L N -0.318 120.936 121.223 0.052 0.000 2.046 516 L HA -0.164 4.148 4.340 -0.048 0.000 0.208 516 L C 2.208 179.030 176.870 -0.081 0.000 1.077 516 L CA 1.188 56.057 54.840 0.050 0.000 0.747 516 L CB -0.374 41.789 42.059 0.174 0.000 0.896 516 L HN 0.081 nan 8.230 nan 0.000 0.432 517 F N 0.094 120.019 119.950 -0.042 0.000 2.113 517 F HA -0.209 4.295 4.527 -0.039 0.000 0.297 517 F C 2.381 178.155 175.800 -0.043 0.000 1.103 517 F CA 1.515 59.493 58.000 -0.036 0.000 1.248 517 F CB -0.273 38.822 39.000 0.159 0.000 0.999 517 F HN -0.092 nan 8.300 nan 0.000 0.475 518 I N -0.221 120.455 120.570 0.177 0.000 2.226 518 I HA -0.294 3.848 4.170 -0.048 0.000 0.245 518 I C 2.169 178.320 176.117 0.056 0.000 1.100 518 I CA 1.763 63.134 61.300 0.118 0.000 1.374 518 I CB -0.478 37.542 38.000 0.033 0.000 1.057 518 I HN 0.122 nan 8.210 nan 0.000 0.413 519 D N 1.066 121.450 120.400 -0.025 0.000 2.117 519 D HA -0.248 4.363 4.640 -0.048 0.000 0.197 519 D C 1.958 178.169 176.300 -0.148 0.000 0.987 519 D CA 1.486 55.443 54.000 -0.073 0.000 0.829 519 D CB -0.274 40.480 40.800 -0.077 0.000 0.961 519 D HN 0.217 nan 8.370 nan 0.000 0.460 520 N N -0.715 117.807 118.700 -0.297 0.000 2.106 520 N HA -0.196 4.515 4.740 -0.048 0.000 0.188 520 N C 1.857 177.216 175.510 -0.253 0.000 1.029 520 N CA 0.700 53.485 53.050 -0.441 0.000 0.848 520 N CB -0.488 37.329 38.487 -1.117 0.000 1.007 520 N HN 0.245 nan 8.380 nan 0.000 0.423 521 F N 1.918 121.738 119.950 -0.218 0.000 2.451 521 F HA -0.069 4.440 4.527 -0.030 0.000 0.299 521 F C 1.842 177.604 175.800 -0.064 0.000 1.101 521 F CA 0.732 58.705 58.000 -0.044 0.000 1.436 521 F CB -0.091 38.953 39.000 0.074 0.000 1.074 521 F HN 0.027 nan 8.300 nan 0.000 0.553 522 D N 0.909 121.280 120.400 -0.049 0.000 2.354 522 D HA -0.179 4.433 4.640 -0.048 0.000 0.216 522 D C 1.481 177.639 176.300 -0.238 0.000 0.970 522 D CA 0.964 54.911 54.000 -0.088 0.000 0.905 522 D CB -0.116 40.652 40.800 -0.054 0.000 0.903 522 D HN 0.508 nan 8.370 nan 0.000 0.508 523 K N -0.801 119.310 120.400 -0.481 0.000 2.469 523 K HA 0.023 4.314 4.320 -0.048 0.000 0.201 523 K C 0.203 176.355 176.600 -0.746 0.000 1.028 523 K CA 0.150 56.101 56.287 -0.560 0.000 1.170 523 K CB 0.133 32.286 32.500 -0.578 0.000 0.874 523 K HN 0.075 nan 8.250 nan 0.000 0.507 524 Y N 0.416 120.501 120.300 -0.359 0.000 2.563 524 Y HA 0.075 4.596 4.550 -0.050 0.000 0.250 524 Y C 1.038 176.796 175.900 -0.236 0.000 1.126 524 Y CA -0.434 57.429 58.100 -0.395 0.000 1.231 524 Y CB 0.827 38.765 38.460 -0.870 0.000 1.288 524 Y HN 0.188 nan 8.280 nan 0.000 0.537 525 T N -3.547 110.971 114.554 -0.059 0.000 3.393 525 T HA 0.101 4.422 4.350 -0.048 0.000 0.248 525 T C 0.369 175.076 174.700 0.012 0.000 0.992 525 T CA 0.234 62.350 62.100 0.027 0.000 0.929 525 T CB -0.238 68.665 68.868 0.057 0.000 1.065 525 T HN 0.019 nan 8.240 nan 0.000 0.597 526 D N 1.923 122.322 120.400 -0.001 0.000 2.201 526 D HA 0.055 4.667 4.640 -0.048 0.000 0.209 526 D C 1.339 177.641 176.300 0.002 0.000 0.961 526 D CA 0.941 54.938 54.000 -0.005 0.000 0.861 526 D CB 0.034 40.825 40.800 -0.015 0.000 0.997 526 D HN 0.633 nan 8.370 nan 0.000 0.486 527 T N -2.128 112.431 114.554 0.009 0.000 2.934 527 T HA 0.359 4.680 4.350 -0.048 0.000 0.283 527 T C -2.071 172.648 174.700 0.031 0.000 1.005 527 T CA -1.868 60.238 62.100 0.009 0.000 1.041 527 T CB 1.991 70.857 68.868 -0.004 0.000 1.042 527 T HN -0.296 nan 8.240 nan 0.000 0.505 528 P HA 0.003 nan 4.420 nan 0.000 0.219 528 P C 1.536 178.868 177.300 0.053 0.000 1.146 528 P CA 1.113 64.234 63.100 0.035 0.000 0.808 528 P CB -0.191 31.523 31.700 0.022 0.000 0.779 529 A N 0.044 122.895 122.820 0.051 0.000 1.845 529 A HA -0.073 4.219 4.320 -0.048 0.000 0.215 529 A C 2.514 180.174 177.584 0.126 0.000 1.195 529 A CA 2.074 54.153 52.037 0.069 0.000 0.616 529 A CB -1.883 17.145 19.000 0.047 0.000 0.832 529 A HN 0.263 nan 8.150 nan 0.000 0.443 530 G N -0.759 108.122 108.800 0.134 0.000 2.432 530 G HA2 0.033 3.965 3.960 -0.048 0.000 0.219 530 G HA3 0.033 3.965 3.960 -0.048 0.000 0.219 530 G C 1.648 176.739 174.900 0.319 0.000 1.135 530 G CA 1.420 46.659 45.100 0.233 0.000 0.767 530 G HN 0.833 nan 8.290 nan 0.000 0.550 531 A N 0.860 123.792 122.820 0.186 0.000 1.969 531 A HA 0.400 4.692 4.320 -0.048 0.000 0.218 531 A C 2.708 180.379 177.584 0.144 0.000 1.169 531 A CA 1.910 54.043 52.037 0.161 0.000 0.635 531 A CB -0.462 18.593 19.000 0.093 0.000 0.810 531 A HN 0.657 nan 8.150 nan 0.000 0.445 532 A N -0.391 122.505 122.820 0.127 0.000 1.970 532 A HA 0.135 4.427 4.320 -0.048 0.000 0.216 532 A C 1.978 179.621 177.584 0.098 0.000 1.170 532 A CA 1.019 53.110 52.037 0.090 0.000 0.645 532 A CB -0.441 18.600 19.000 0.068 0.000 0.816 532 A HN 0.434 nan 8.150 nan 0.000 0.447 533 L N -0.056 121.269 121.223 0.171 0.000 2.465 533 L HA -0.095 4.217 4.340 -0.048 0.000 0.224 533 L C 2.157 179.064 176.870 0.061 0.000 1.145 533 L CA 0.258 55.194 54.840 0.161 0.000 0.834 533 L CB -0.320 41.925 42.059 0.309 0.000 0.944 533 L HN 0.223 nan 8.230 nan 0.000 0.451 534 V N 0.291 120.275 119.914 0.117 0.000 2.469 534 V HA -0.301 3.790 4.120 -0.048 0.000 0.251 534 V C 2.645 178.656 176.094 -0.139 0.000 1.064 534 V CA 1.765 64.078 62.300 0.021 0.000 1.066 534 V CB -0.803 31.093 31.823 0.121 0.000 0.667 534 V HN 0.533 nan 8.190 nan 0.000 0.461 535 A N -0.388 122.374 122.820 -0.096 0.000 2.119 535 A HA 0.171 4.462 4.320 -0.048 0.000 0.217 535 A C 2.236 179.703 177.584 -0.195 0.000 1.153 535 A CA 1.377 53.341 52.037 -0.122 0.000 0.692 535 A CB -0.347 18.615 19.000 -0.063 0.000 0.799 535 A HN 0.553 nan 8.150 nan 0.000 0.458 536 A N -0.512 122.153 122.820 -0.259 0.000 2.178 536 A HA 0.470 4.762 4.320 -0.048 0.000 0.211 536 A C 1.424 178.602 177.584 -0.677 0.000 1.157 536 A CA 0.785 52.632 52.037 -0.317 0.000 0.780 536 A CB -0.538 18.360 19.000 -0.171 0.000 0.828 536 A HN 0.611 nan 8.150 nan 0.000 0.476 537 G N 0.140 108.296 108.800 -1.074 0.000 2.557 537 G HA2 0.494 4.426 3.960 -0.048 0.000 0.292 537 G HA3 0.494 4.426 3.960 -0.048 0.000 0.292 537 G C -2.602 171.879 174.900 -0.699 0.000 1.237 537 G CA -1.521 42.674 45.100 -1.509 0.000 0.978 537 G HN 0.139 nan 8.290 nan 0.000 0.498 538 P HA 0.204 nan 4.420 nan 0.000 0.269 538 P C -1.075 175.987 177.300 -0.396 0.000 1.209 538 P CA 0.232 62.996 63.100 -0.560 0.000 0.776 538 P CB 0.854 32.035 31.700 -0.864 0.000 0.876 539 K N 1.884 122.079 120.400 -0.341 0.000 2.468 539 K HA 0.491 4.782 4.320 -0.048 0.000 0.252 539 K C -0.486 175.990 176.600 -0.208 0.000 0.932 539 K CA -0.993 55.159 56.287 -0.226 0.000 0.794 539 K CB 1.452 33.852 32.500 -0.166 0.000 1.241 539 K HN 0.145 nan 8.250 nan 0.000 0.428 540 L N 0.000 121.126 121.223 -0.162 0.000 2.949 540 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 540 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 540 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502