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 1ajd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQGATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAE ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 P HA 0.486 nan 4.420 nan 0.000 0.271 2 P C -0.319 176.972 177.300 -0.015 0.000 1.233 2 P CA 0.352 63.443 63.100 -0.016 0.000 0.764 2 P CB 0.509 32.195 31.700 -0.023 0.000 0.825 3 E N 2.841 123.037 120.200 -0.007 0.000 2.367 3 E HA 0.420 4.770 4.350 -0.001 0.000 0.273 3 E C -0.577 176.031 176.600 0.013 0.000 0.903 3 E CA -0.699 55.703 56.400 0.004 0.000 0.764 3 E CB 1.703 31.413 29.700 0.018 0.000 1.252 3 E HN 0.372 nan 8.360 nan 0.000 0.446 4 M N 3.108 122.725 119.600 0.029 0.000 2.061 4 M HA 0.283 4.762 4.480 -0.001 0.000 0.346 4 M C -2.198 174.230 176.300 0.213 0.000 1.112 4 M CA -1.787 53.538 55.300 0.042 0.000 1.021 4 M CB 1.255 33.781 32.600 -0.123 0.000 1.530 4 M HN 0.046 nan 8.290 nan 0.000 0.437 5 P HA 0.132 nan 4.420 nan 0.000 0.268 5 P C -0.931 176.496 177.300 0.211 0.000 1.208 5 P CA -0.216 62.971 63.100 0.146 0.000 0.777 5 P CB 0.618 32.366 31.700 0.080 0.000 0.875 6 V N -0.469 119.492 119.914 0.078 0.000 2.864 6 V HA 0.351 4.471 4.120 -0.001 0.000 0.314 6 V C -0.076 176.045 176.094 0.045 0.000 1.073 6 V CA -1.443 60.849 62.300 -0.014 0.000 0.956 6 V CB 1.549 33.247 31.823 -0.209 0.000 1.023 6 V HN 0.125 nan 8.190 nan 0.000 0.435 7 L N 3.423 124.703 121.223 0.095 0.000 2.623 7 L HA 0.253 4.593 4.340 -0.001 0.000 0.281 7 L C 1.626 178.608 176.870 0.187 0.000 1.150 7 L CA 0.737 55.672 54.840 0.157 0.000 0.965 7 L CB -0.862 41.381 42.059 0.307 0.000 1.303 7 L HN 0.759 nan 8.230 nan 0.000 0.467 8 E N 1.800 122.042 120.200 0.071 0.000 2.347 8 E HA -0.029 4.321 4.350 -0.001 0.000 0.196 8 E C 0.345 176.962 176.600 0.030 0.000 1.008 8 E CA 0.465 56.903 56.400 0.063 0.000 0.852 8 E CB 0.149 29.860 29.700 0.018 0.000 0.783 8 E HN 0.581 nan 8.360 nan 0.000 0.505 9 N N -0.220 118.387 118.700 -0.154 0.000 3.429 9 N HA 0.031 4.770 4.740 -0.001 0.000 0.221 9 N C -1.052 174.019 175.510 -0.731 0.000 1.195 9 N CA -0.070 52.709 53.050 -0.452 0.000 0.938 9 N CB 0.512 38.872 38.487 -0.210 0.000 1.609 9 N HN -0.105 nan 8.380 nan 0.000 0.704 10 R N 1.379 120.920 120.500 -1.599 0.000 2.727 10 R HA 0.361 4.701 4.340 -0.001 0.000 0.410 10 R C -0.084 175.779 176.300 -0.728 0.000 1.101 10 R CA -0.304 55.215 56.100 -0.969 0.000 1.045 10 R CB 0.966 30.901 30.300 -0.609 0.000 1.380 10 R HN 0.449 nan 8.270 nan 0.000 0.587 11 A N 0.708 123.185 122.820 -0.570 0.000 2.302 11 A HA 0.648 4.968 4.320 -0.001 0.000 0.285 11 A C 0.319 177.817 177.584 -0.144 0.000 1.105 11 A CA -0.441 51.477 52.037 -0.198 0.000 0.816 11 A CB 0.575 19.513 19.000 -0.104 0.000 1.067 11 A HN 0.396 nan 8.150 nan 0.000 0.489 12 A N 1.401 124.176 122.820 -0.075 0.000 2.553 12 A HA 0.212 4.532 4.320 -0.001 0.000 0.258 12 A C 1.117 178.663 177.584 -0.064 0.000 1.069 12 A CA -0.110 51.891 52.037 -0.060 0.000 0.767 12 A CB -0.038 18.940 19.000 -0.037 0.000 0.997 12 A HN 0.817 nan 8.150 nan 0.000 0.512 13 Q N 1.849 121.609 119.800 -0.068 0.000 2.217 13 Q HA -0.139 4.200 4.340 -0.001 0.000 0.209 13 Q C 1.196 177.169 176.000 -0.045 0.000 0.988 13 Q CA 1.986 57.753 55.803 -0.061 0.000 0.878 13 Q CB -0.309 28.395 28.738 -0.058 0.000 0.909 13 Q HN 0.964 nan 8.270 nan 0.000 0.424 14 G N -0.673 108.105 108.800 -0.037 0.000 3.198 14 G HA2 0.156 4.116 3.960 -0.001 0.000 0.166 14 G HA3 0.156 4.116 3.960 -0.001 0.000 0.166 14 G C -1.502 173.382 174.900 -0.026 0.000 1.134 14 G CA -0.293 44.789 45.100 -0.030 0.000 0.941 14 G HN 0.125 nan 8.290 nan 0.000 0.639 15 D N 0.379 120.766 120.400 -0.022 0.000 2.352 15 D HA 0.266 4.905 4.640 -0.001 0.000 0.245 15 D C 1.413 177.702 176.300 -0.018 0.000 1.224 15 D CA -0.535 53.454 54.000 -0.019 0.000 0.879 15 D CB 0.632 41.422 40.800 -0.017 0.000 1.057 15 D HN 0.041 nan 8.370 nan 0.000 0.491 16 I N 3.064 123.623 120.570 -0.018 0.000 2.381 16 I HA -0.276 3.894 4.170 -0.001 0.000 0.255 16 I C 2.373 178.482 176.117 -0.013 0.000 1.140 16 I CA 1.741 63.031 61.300 -0.016 0.000 1.404 16 I CB -0.740 37.250 38.000 -0.016 0.000 1.075 16 I HN 0.674 nan 8.210 nan 0.000 0.433 17 T N -2.641 111.905 114.554 -0.013 0.000 3.057 17 T HA 0.388 4.737 4.350 -0.001 0.000 0.254 17 T C 0.943 175.636 174.700 -0.011 0.000 1.094 17 T CA 0.247 62.340 62.100 -0.011 0.000 1.088 17 T CB -0.293 68.569 68.868 -0.010 0.000 0.934 17 T HN 0.223 nan 8.240 nan 0.000 0.497 18 A N 2.520 125.333 122.820 -0.012 0.000 2.322 18 A HA 0.630 4.950 4.320 -0.001 0.000 0.269 18 A C -2.564 175.013 177.584 -0.012 0.000 1.094 18 A CA -1.747 50.283 52.037 -0.012 0.000 0.807 18 A CB -0.078 18.914 19.000 -0.013 0.000 1.047 18 A HN 0.215 nan 8.150 nan 0.000 0.487 19 P HA 0.311 nan 4.420 nan 0.000 0.267 19 P C 0.937 178.229 177.300 -0.013 0.000 1.209 19 P CA 1.769 64.863 63.100 -0.010 0.000 0.763 19 P CB 0.780 32.474 31.700 -0.009 0.000 0.816 20 G N 3.095 111.887 108.800 -0.013 0.000 2.179 20 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 20 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 20 G C 1.247 176.135 174.900 -0.020 0.000 0.977 20 G CA 0.246 45.336 45.100 -0.016 0.000 0.641 20 G HN 0.716 nan 8.290 nan 0.000 0.533 21 G N 0.136 108.924 108.800 -0.019 0.000 2.534 21 G HA2 0.340 4.300 3.960 -0.001 0.000 0.217 21 G HA3 0.340 4.300 3.960 -0.001 0.000 0.217 21 G C 1.578 176.463 174.900 -0.025 0.000 1.128 21 G CA 2.027 47.114 45.100 -0.022 0.000 0.784 21 G HN 1.558 nan 8.290 nan 0.000 0.542 22 A N 0.023 122.830 122.820 -0.022 0.000 2.220 22 A HA 0.366 4.686 4.320 -0.001 0.000 0.211 22 A C 1.353 178.921 177.584 -0.026 0.000 1.176 22 A CA -0.432 51.592 52.037 -0.022 0.000 0.834 22 A CB 0.081 19.073 19.000 -0.014 0.000 0.868 22 A HN 0.282 nan 8.150 nan 0.000 0.488 23 R N 0.480 120.964 120.500 -0.027 0.000 2.504 23 R HA 0.079 4.419 4.340 -0.001 0.000 0.291 23 R C 0.642 176.914 176.300 -0.047 0.000 0.974 23 R CA 0.141 56.222 56.100 -0.031 0.000 1.077 23 R CB 0.311 30.593 30.300 -0.030 0.000 0.926 23 R HN 0.407 nan 8.270 nan 0.000 0.407 24 R N 2.107 122.575 120.500 -0.052 0.000 2.173 24 R HA 0.119 4.459 4.340 -0.001 0.000 0.208 24 R C 0.393 176.634 176.300 -0.098 0.000 1.035 24 R CA 0.506 56.553 56.100 -0.088 0.000 1.004 24 R CB 0.205 30.458 30.300 -0.077 0.000 0.917 24 R HN 0.404 nan 8.270 nan 0.000 0.462 25 L N 0.888 122.073 121.223 -0.064 0.000 2.334 25 L HA 0.192 4.532 4.340 -0.001 0.000 0.277 25 L C 1.205 178.045 176.870 -0.050 0.000 1.075 25 L CA -0.172 54.633 54.840 -0.057 0.000 0.804 25 L CB 1.764 43.801 42.059 -0.036 0.000 1.174 25 L HN 0.125 nan 8.230 nan 0.000 0.438 26 T N -2.231 112.294 114.554 -0.049 0.000 3.044 26 T HA 0.462 4.812 4.350 -0.001 0.000 0.260 26 T C 0.444 175.126 174.700 -0.030 0.000 1.019 26 T CA 0.162 62.237 62.100 -0.041 0.000 0.921 26 T CB 0.548 69.389 68.868 -0.045 0.000 1.053 26 T HN 0.810 nan 8.240 nan 0.000 0.533 27 G N 0.366 109.150 108.800 -0.027 0.000 2.341 27 G HA2 0.373 4.333 3.960 -0.001 0.000 0.299 27 G HA3 0.373 4.333 3.960 -0.001 0.000 0.299 27 G C -2.139 172.751 174.900 -0.016 0.000 1.274 27 G CA -0.812 44.276 45.100 -0.020 0.000 0.853 27 G HN 0.198 nan 8.290 nan 0.000 0.493 28 D N -0.186 120.207 120.400 -0.012 0.000 2.383 28 D HA 0.414 5.053 4.640 -0.001 0.000 0.252 28 D C 1.105 177.401 176.300 -0.007 0.000 1.166 28 D CA -0.034 53.961 54.000 -0.009 0.000 0.879 28 D CB 0.956 41.752 40.800 -0.007 0.000 1.164 28 D HN 0.192 nan 8.370 nan 0.000 0.462 29 Q N 2.009 121.806 119.800 -0.005 0.000 2.356 29 Q HA 0.009 4.348 4.340 -0.001 0.000 0.205 29 Q C 1.663 177.663 176.000 0.001 0.000 0.901 29 Q CA 0.247 56.050 55.803 -0.001 0.000 0.938 29 Q CB 0.197 28.936 28.738 0.002 0.000 1.081 29 Q HN 0.563 nan 8.270 nan 0.000 0.517 30 T N 1.579 116.132 114.554 -0.001 0.000 2.624 30 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 30 T C 1.868 176.567 174.700 -0.002 0.000 1.041 30 T CA 1.993 64.092 62.100 -0.001 0.000 1.159 30 T CB -0.186 68.680 68.868 -0.002 0.000 0.863 30 T HN 0.443 nan 8.240 nan 0.000 0.434 31 A N 1.369 124.187 122.820 -0.003 0.000 1.902 31 A HA 0.186 4.506 4.320 -0.001 0.000 0.217 31 A C 2.671 180.254 177.584 -0.002 0.000 1.181 31 A CA 1.882 53.917 52.037 -0.004 0.000 0.623 31 A CB -1.134 17.864 19.000 -0.004 0.000 0.818 31 A HN 0.541 nan 8.150 nan 0.000 0.443 32 A N -0.961 121.860 122.820 0.002 0.000 1.969 32 A HA 0.029 4.349 4.320 -0.001 0.000 0.218 32 A C 2.073 179.663 177.584 0.010 0.000 1.169 32 A CA 1.621 53.663 52.037 0.008 0.000 0.635 32 A CB -0.471 18.536 19.000 0.012 0.000 0.810 32 A HN 0.515 nan 8.150 nan 0.000 0.445 33 L N -0.359 120.868 121.223 0.007 0.000 2.109 33 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 33 L C 2.427 179.293 176.870 -0.006 0.000 1.086 33 L CA 1.538 56.381 54.840 0.005 0.000 0.760 33 L CB -0.522 41.540 42.059 0.005 0.000 0.910 33 L HN 0.303 nan 8.230 nan 0.000 0.437 34 R N -0.434 120.061 120.500 -0.009 0.000 2.096 34 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 34 R C 1.375 177.661 176.300 -0.023 0.000 1.127 34 R CA 1.426 57.517 56.100 -0.016 0.000 0.968 34 R CB -0.374 29.918 30.300 -0.014 0.000 0.861 34 R HN 0.419 nan 8.270 nan 0.000 0.440 35 D N -0.330 120.060 120.400 -0.017 0.000 2.378 35 D HA -0.029 4.611 4.640 -0.001 0.000 0.227 35 D C 1.125 177.406 176.300 -0.033 0.000 1.012 35 D CA 0.772 54.760 54.000 -0.021 0.000 0.905 35 D CB 0.247 41.042 40.800 -0.007 0.000 0.895 35 D HN 0.062 nan 8.370 nan 0.000 0.532 36 S N -0.333 115.347 115.700 -0.033 0.000 2.492 36 S HA 0.145 4.615 4.470 -0.001 0.000 0.218 36 S C 1.006 175.554 174.600 -0.088 0.000 1.016 36 S CA -0.235 57.934 58.200 -0.053 0.000 0.916 36 S CB 0.681 63.872 63.200 -0.015 0.000 0.791 36 S HN 0.183 nan 8.310 nan 0.000 0.513 37 L N 2.569 123.748 121.223 -0.073 0.000 2.325 37 L HA 0.397 4.737 4.340 -0.001 0.000 0.284 37 L C 0.111 176.912 176.870 -0.115 0.000 1.089 37 L CA -0.185 54.602 54.840 -0.088 0.000 0.836 37 L CB 0.768 42.790 42.059 -0.062 0.000 1.184 37 L HN 0.038 nan 8.230 nan 0.000 0.444 38 S N 1.409 117.011 115.700 -0.163 0.000 2.720 38 S HA 0.270 4.740 4.470 -0.001 0.000 0.278 38 S C -0.174 174.234 174.600 -0.319 0.000 1.172 38 S CA -0.896 57.188 58.200 -0.194 0.000 1.019 38 S CB 1.001 64.091 63.200 -0.182 0.000 1.049 38 S HN 0.664 nan 8.310 nan 0.000 0.483 39 D N 3.198 123.398 120.400 -0.333 0.000 2.358 39 D HA 0.093 4.733 4.640 -0.001 0.000 0.224 39 D C 0.605 176.641 176.300 -0.439 0.000 1.123 39 D CA -0.319 53.325 54.000 -0.592 0.000 0.833 39 D CB -0.155 40.466 40.800 -0.299 0.000 0.946 39 D HN 0.720 nan 8.370 nan 0.000 0.505 40 K N 0.230 120.480 120.400 -0.250 0.000 2.336 40 K HA 0.207 4.527 4.320 -0.001 0.000 0.262 40 K C -2.491 174.140 176.600 0.050 0.000 0.992 40 K CA -1.196 55.043 56.287 -0.080 0.000 0.927 40 K CB 0.002 32.456 32.500 -0.077 0.000 0.956 40 K HN -0.168 nan 8.250 nan 0.000 0.495 41 P HA 0.015 nan 4.420 nan 0.000 0.271 41 P C -1.230 176.122 177.300 0.088 0.000 1.216 41 P CA -0.156 63.039 63.100 0.157 0.000 0.776 41 P CB 1.074 32.809 31.700 0.060 0.000 0.881 42 A N 3.098 125.968 122.820 0.084 0.000 2.289 42 A HA 0.206 4.526 4.320 -0.001 0.000 0.298 42 A C 1.320 178.884 177.584 -0.034 0.000 1.208 42 A CA -0.335 51.711 52.037 0.016 0.000 0.845 42 A CB 0.124 19.137 19.000 0.023 0.000 1.125 42 A HN 0.562 nan 8.150 nan 0.000 0.517 43 K N 2.084 122.447 120.400 -0.062 0.000 2.005 43 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 43 K C 0.199 176.715 176.600 -0.139 0.000 1.044 43 K CA 0.880 57.123 56.287 -0.073 0.000 0.942 43 K CB -0.080 32.382 32.500 -0.063 0.000 0.727 43 K HN 0.834 nan 8.250 nan 0.000 0.439 44 N N 0.118 118.671 118.700 -0.244 0.000 2.483 44 N HA 0.394 5.133 4.740 -0.001 0.000 0.285 44 N C -0.683 174.652 175.510 -0.291 0.000 1.210 44 N CA -0.378 52.370 53.050 -0.504 0.000 0.931 44 N CB 1.957 39.827 38.487 -1.029 0.000 1.220 44 N HN 0.060 nan 8.380 nan 0.000 0.542 45 I N 1.018 121.432 120.570 -0.259 0.000 2.775 45 I HA 0.397 4.566 4.170 -0.001 0.000 0.295 45 I C -1.111 175.000 176.117 -0.009 0.000 1.287 45 I CA -0.512 60.759 61.300 -0.048 0.000 1.029 45 I CB 2.528 40.577 38.000 0.081 0.000 1.282 45 I HN 0.257 nan 8.210 nan 0.000 0.426 46 I N 6.127 126.710 120.570 0.022 0.000 2.478 46 I HA 0.345 4.515 4.170 -0.001 0.000 0.287 46 I C -1.217 174.873 176.117 -0.044 0.000 1.042 46 I CA -0.666 60.641 61.300 0.011 0.000 1.067 46 I CB 2.260 40.334 38.000 0.122 0.000 1.233 46 I HN 0.240 nan 8.210 nan 0.000 0.431 47 L N 7.806 128.958 121.223 -0.119 0.000 2.287 47 L HA 0.514 4.853 4.340 -0.001 0.000 0.287 47 L C -1.168 175.629 176.870 -0.121 0.000 1.022 47 L CA -0.294 54.479 54.840 -0.112 0.000 0.814 47 L CB 1.097 43.105 42.059 -0.086 0.000 1.217 47 L HN 0.397 nan 8.230 nan 0.000 0.420 48 L N 6.952 128.097 121.223 -0.130 0.000 2.277 48 L HA 0.399 4.738 4.340 -0.001 0.000 0.284 48 L C -0.437 176.332 176.870 -0.169 0.000 1.028 48 L CA -0.293 54.471 54.840 -0.126 0.000 0.835 48 L CB 1.270 43.260 42.059 -0.114 0.000 1.215 48 L HN 0.519 nan 8.230 nan 0.000 0.425 49 I N 3.108 123.590 120.570 -0.146 0.000 2.307 49 I HA 0.266 4.436 4.170 -0.001 0.000 0.289 49 I C 0.923 176.975 176.117 -0.109 0.000 1.021 49 I CA -0.181 61.017 61.300 -0.171 0.000 1.224 49 I CB 1.493 39.410 38.000 -0.138 0.000 1.376 49 I HN 0.526 nan 8.210 nan 0.000 0.470 50 G N 5.611 114.330 108.800 -0.135 0.000 2.356 50 G HA2 0.080 4.039 3.960 -0.001 0.000 0.300 50 G HA3 0.080 4.039 3.960 -0.001 0.000 0.300 50 G C -0.053 174.781 174.900 -0.109 0.000 1.107 50 G CA -0.364 44.664 45.100 -0.120 0.000 0.960 50 G HN 0.591 nan 8.290 nan 0.000 0.418 51 D N 2.105 122.466 120.400 -0.066 0.000 2.358 51 D HA 0.309 4.948 4.640 -0.001 0.000 0.258 51 D C 1.459 177.704 176.300 -0.091 0.000 1.223 51 D CA 1.335 55.295 54.000 -0.067 0.000 0.886 51 D CB 0.815 41.638 40.800 0.038 0.000 1.120 51 D HN 0.729 nan 8.370 nan 0.000 0.482 52 G N 4.274 112.910 108.800 -0.272 0.000 2.179 52 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 52 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 52 G C 0.756 175.622 174.900 -0.057 0.000 0.977 52 G CA 0.359 45.374 45.100 -0.142 0.000 0.641 52 G HN 0.581 nan 8.290 nan 0.000 0.533 53 M N 2.386 121.927 119.600 -0.098 0.000 3.268 53 M HA 0.446 4.926 4.480 -0.001 0.000 0.249 53 M C 1.109 177.380 176.300 -0.049 0.000 1.527 53 M CA 0.649 55.907 55.300 -0.071 0.000 1.645 53 M CB -0.773 31.765 32.600 -0.103 0.000 1.193 53 M HN 0.298 nan 8.290 nan 0.000 0.534 54 G N 1.820 110.619 108.800 -0.002 0.000 2.535 54 G HA2 0.081 4.041 3.960 -0.001 0.000 0.282 54 G HA3 0.081 4.041 3.960 -0.001 0.000 0.282 54 G C 0.283 175.202 174.900 0.031 0.000 1.350 54 G CA -0.399 44.720 45.100 0.032 0.000 1.039 54 G HN 0.641 nan 8.290 nan 0.000 0.509 55 D N -0.835 119.594 120.400 0.049 0.000 2.178 55 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 55 D C 2.649 178.977 176.300 0.047 0.000 0.974 55 D CA 1.591 55.617 54.000 0.045 0.000 0.841 55 D CB 0.023 40.854 40.800 0.051 0.000 0.953 55 D HN 0.314 nan 8.370 nan 0.000 0.478 56 S N 0.754 116.483 115.700 0.047 0.000 2.368 56 S HA -0.181 4.289 4.470 -0.001 0.000 0.224 56 S C 1.825 176.445 174.600 0.034 0.000 1.029 56 S CA 1.165 59.387 58.200 0.037 0.000 0.988 56 S CB 0.063 63.281 63.200 0.030 0.000 0.838 56 S HN -0.015 nan 8.310 nan 0.000 0.462 57 E N 1.402 121.622 120.200 0.032 0.000 2.058 57 E HA -0.024 4.325 4.350 -0.001 0.000 0.194 57 E C 1.988 178.611 176.600 0.039 0.000 0.997 57 E CA 1.638 58.051 56.400 0.022 0.000 0.801 57 E CB -0.478 29.224 29.700 0.004 0.000 0.746 57 E HN 0.649 nan 8.360 nan 0.000 0.450 58 I N 0.517 121.110 120.570 0.039 0.000 2.208 58 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 58 I C 2.065 178.272 176.117 0.151 0.000 1.097 58 I CA 1.471 62.816 61.300 0.074 0.000 1.363 58 I CB -0.580 37.449 38.000 0.048 0.000 1.051 58 I HN 0.141 nan 8.210 nan 0.000 0.413 59 T N 0.852 115.469 114.554 0.104 0.000 2.746 59 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 59 T C 2.101 176.868 174.700 0.111 0.000 1.039 59 T CA 1.394 63.554 62.100 0.100 0.000 1.142 59 T CB -0.331 68.576 68.868 0.066 0.000 0.866 59 T HN 0.480 nan 8.240 nan 0.000 0.444 60 A N 1.453 124.332 122.820 0.099 0.000 1.908 60 A HA 0.121 4.441 4.320 -0.001 0.000 0.218 60 A C 2.607 180.296 177.584 0.175 0.000 1.181 60 A CA 1.880 53.980 52.037 0.105 0.000 0.627 60 A CB -1.024 18.011 19.000 0.059 0.000 0.818 60 A HN 0.518 nan 8.150 nan 0.000 0.445 61 A N -0.855 122.093 122.820 0.214 0.000 1.929 61 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 61 A C 2.249 180.089 177.584 0.426 0.000 1.176 61 A CA 1.376 53.617 52.037 0.340 0.000 0.628 61 A CB -0.428 18.741 19.000 0.283 0.000 0.816 61 A HN 0.510 nan 8.150 nan 0.000 0.444 62 R N -0.206 120.483 120.500 0.316 0.000 2.075 62 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 62 R C 1.731 177.987 176.300 -0.074 0.000 1.126 62 R CA 1.582 57.588 56.100 -0.157 0.000 0.963 62 R CB -0.298 29.924 30.300 -0.131 0.000 0.858 62 R HN 0.479 nan 8.270 nan 0.000 0.435 63 N N -0.053 118.679 118.700 0.054 0.000 2.104 63 N HA -0.224 4.516 4.740 -0.001 0.000 0.190 63 N C 1.432 177.000 175.510 0.096 0.000 1.024 63 N CA 1.405 54.492 53.050 0.061 0.000 0.853 63 N CB -0.499 38.042 38.487 0.089 0.000 1.008 63 N HN 0.319 nan 8.380 nan 0.000 0.424 64 Y N 0.744 121.081 120.300 0.061 0.000 2.153 64 Y HA 0.074 4.623 4.550 -0.001 0.000 0.289 64 Y C 2.241 178.204 175.900 0.105 0.000 1.119 64 Y CA 1.758 59.915 58.100 0.095 0.000 1.116 64 Y CB -0.470 38.086 38.460 0.161 0.000 1.004 64 Y HN 0.049 nan 8.280 nan 0.000 0.501 65 A N -0.236 122.753 122.820 0.282 0.000 1.930 65 A HA -0.045 4.275 4.320 -0.001 0.000 0.215 65 A C 1.790 179.364 177.584 -0.016 0.000 1.176 65 A CA 1.702 53.867 52.037 0.212 0.000 0.632 65 A CB -0.277 19.005 19.000 0.469 0.000 0.819 65 A HN 0.511 nan 8.150 nan 0.000 0.445 66 E N -1.191 118.913 120.200 -0.159 0.000 2.473 66 E HA 0.323 4.673 4.350 -0.001 0.000 0.204 66 E C 0.880 177.397 176.600 -0.139 0.000 0.994 66 E CA 0.655 56.926 56.400 -0.216 0.000 0.945 66 E CB 0.066 29.490 29.700 -0.459 0.000 0.990 66 E HN 0.745 nan 8.360 nan 0.000 0.493 67 G N 1.154 109.889 108.800 -0.109 0.000 2.716 67 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.686 67 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.686 67 G C 0.884 175.750 174.900 -0.056 0.000 1.337 67 G CA -0.019 45.038 45.100 -0.072 0.000 0.829 67 G HN 0.240 nan 8.290 nan 0.000 0.599 68 A N 0.485 123.289 122.820 -0.027 0.000 1.958 68 A HA 0.140 4.460 4.320 -0.001 0.000 0.221 68 A C 2.755 180.330 177.584 -0.015 0.000 1.178 68 A CA 2.794 54.823 52.037 -0.013 0.000 0.642 68 A CB -0.670 18.330 19.000 -0.001 0.000 0.816 68 A HN 2.432 nan 8.150 nan 0.000 0.453 69 G N -1.117 107.669 108.800 -0.022 0.000 2.920 69 G HA2 0.375 4.334 3.960 -0.001 0.000 0.208 69 G HA3 0.375 4.334 3.960 -0.001 0.000 0.208 69 G C 0.823 175.713 174.900 -0.017 0.000 1.159 69 G CA 0.711 45.800 45.100 -0.019 0.000 0.784 69 G HN 0.772 nan 8.290 nan 0.000 0.535 70 G N -0.474 108.308 108.800 -0.030 0.000 2.525 70 G HA2 0.434 4.394 3.960 -0.001 0.000 0.276 70 G HA3 0.434 4.394 3.960 -0.001 0.000 0.276 70 G C -0.944 173.993 174.900 0.062 0.000 1.388 70 G CA -0.519 44.566 45.100 -0.026 0.000 1.050 70 G HN 0.444 nan 8.290 nan 0.000 0.520 71 F N -1.552 118.282 119.950 -0.194 0.000 2.651 71 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 71 F C -1.745 173.970 175.800 -0.142 0.000 1.133 71 F CA -1.403 56.512 58.000 -0.142 0.000 1.076 71 F CB 0.885 39.850 39.000 -0.058 0.000 1.315 71 F HN 0.301 nan 8.300 nan 0.000 0.499 72 F N 5.740 125.450 119.950 -0.400 0.000 2.467 72 F HA 0.333 4.859 4.527 -0.000 0.000 0.362 72 F C 1.341 176.687 175.800 -0.756 0.000 1.090 72 F CA -0.143 57.612 58.000 -0.407 0.000 1.202 72 F CB 1.366 40.194 39.000 -0.286 0.000 1.113 72 F HN 0.530 nan 8.300 nan 0.000 0.541 73 K N 1.929 122.201 120.400 -0.213 0.000 2.283 73 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 73 K C 1.871 178.349 176.600 -0.203 0.000 1.048 73 K CA 1.065 57.226 56.287 -0.209 0.000 0.948 73 K CB -0.267 32.228 32.500 -0.007 0.000 0.742 73 K HN 0.829 nan 8.250 nan 0.000 0.458 74 G N 0.117 108.818 108.800 -0.164 0.000 2.618 74 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.222 74 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.222 74 G C 1.327 176.114 174.900 -0.189 0.000 1.520 74 G CA 0.023 45.026 45.100 -0.161 0.000 0.930 74 G HN 0.111 nan 8.290 nan 0.000 0.547 75 I N 1.461 121.908 120.570 -0.206 0.000 2.290 75 I HA -0.220 3.950 4.170 -0.001 0.000 0.253 75 I C 1.644 177.682 176.117 -0.133 0.000 1.112 75 I CA 1.488 62.676 61.300 -0.185 0.000 1.377 75 I CB -0.028 37.814 38.000 -0.263 0.000 1.060 75 I HN 0.171 nan 8.210 nan 0.000 0.428 76 D N 0.171 120.450 120.400 -0.201 0.000 2.392 76 D HA 0.138 4.778 4.640 -0.001 0.000 0.206 76 D C 1.981 178.205 176.300 -0.127 0.000 1.046 76 D CA 0.682 54.566 54.000 -0.192 0.000 0.865 76 D CB 0.285 40.896 40.800 -0.315 0.000 0.969 76 D HN 0.283 nan 8.370 nan 0.000 0.509 77 A N 0.471 123.163 122.820 -0.212 0.000 2.239 77 A HA 0.045 4.365 4.320 -0.001 0.000 0.209 77 A C 0.760 178.371 177.584 0.045 0.000 1.171 77 A CA 0.135 52.191 52.037 0.033 0.000 0.768 77 A CB -0.379 18.609 19.000 -0.019 0.000 0.790 77 A HN 0.069 nan 8.150 nan 0.000 0.478 78 L N 1.315 122.549 121.223 0.019 0.000 2.283 78 L HA 0.232 4.572 4.340 -0.001 0.000 0.287 78 L C -0.899 176.020 176.870 0.083 0.000 1.073 78 L CA -1.385 53.483 54.840 0.048 0.000 0.822 78 L CB 0.770 42.844 42.059 0.024 0.000 1.186 78 L HN 0.107 nan 8.230 nan 0.000 0.436 79 P HA -0.175 nan 4.420 nan 0.000 0.214 79 P C 0.365 177.705 177.300 0.066 0.000 1.163 79 P CA 1.132 64.292 63.100 0.100 0.000 0.889 79 P CB 0.253 32.031 31.700 0.129 0.000 0.790 80 L N 0.980 122.237 121.223 0.057 0.000 2.319 80 L HA 0.282 4.622 4.340 -0.001 0.000 0.280 80 L C 0.911 177.791 176.870 0.016 0.000 1.099 80 L CA 0.526 55.383 54.840 0.028 0.000 0.828 80 L CB 0.087 42.154 42.059 0.015 0.000 1.150 80 L HN 0.179 nan 8.230 nan 0.000 0.442 81 T N -0.132 114.428 114.554 0.010 0.000 2.900 81 T HA 0.929 5.278 4.350 -0.001 0.000 0.303 81 T C -0.185 174.514 174.700 -0.002 0.000 1.142 81 T CA -0.410 61.688 62.100 -0.003 0.000 1.007 81 T CB 2.521 71.392 68.868 0.006 0.000 1.156 81 T HN 0.813 nan 8.240 nan 0.000 0.490 82 G N 0.351 109.141 108.800 -0.016 0.000 2.561 82 G HA2 0.588 4.548 3.960 -0.001 0.000 0.310 82 G HA3 0.588 4.548 3.960 -0.001 0.000 0.310 82 G C -2.330 172.569 174.900 -0.001 0.000 1.292 82 G CA -0.953 44.149 45.100 0.003 0.000 0.811 82 G HN 0.773 nan 8.290 nan 0.000 0.482 83 Q N -0.124 119.700 119.800 0.040 0.000 2.304 83 Q HA 0.560 4.899 4.340 -0.001 0.000 0.270 83 Q C -1.423 174.684 176.000 0.179 0.000 1.035 83 Q CA -0.819 55.031 55.803 0.079 0.000 0.781 83 Q CB 2.351 31.138 28.738 0.082 0.000 1.261 83 Q HN 0.748 nan 8.270 nan 0.000 0.444 84 Y N -0.909 119.421 120.300 0.050 0.000 2.393 84 Y HA 0.791 5.341 4.550 -0.001 0.000 0.341 84 Y C -0.262 175.655 175.900 0.027 0.000 0.988 84 Y CA -1.997 56.135 58.100 0.054 0.000 1.078 84 Y CB 0.454 38.956 38.460 0.070 0.000 1.203 84 Y HN 0.571 nan 8.280 nan 0.000 0.453 85 T N 0.721 115.311 114.554 0.059 0.000 2.913 85 T HA 0.353 4.703 4.350 -0.001 0.000 0.297 85 T C -0.302 174.217 174.700 -0.302 0.000 1.029 85 T CA -0.028 62.005 62.100 -0.111 0.000 1.104 85 T CB 0.254 69.179 68.868 0.095 0.000 0.964 85 T HN 0.949 nan 8.240 nan 0.000 0.532 86 H N -0.419 118.631 119.070 -0.035 0.000 2.750 86 H HA 0.301 4.857 4.556 -0.001 0.000 0.239 86 H C -0.345 174.960 175.328 -0.038 0.000 1.210 86 H CA -1.370 54.590 56.048 -0.148 0.000 0.936 86 H CB -1.576 28.132 29.762 -0.090 0.000 2.074 86 H HN 0.734 nan 8.280 nan 0.000 0.622 87 Y N 0.355 120.679 120.300 0.039 0.000 2.385 87 Y HA 0.610 5.159 4.550 -0.001 0.000 0.346 87 Y C 0.350 176.269 175.900 0.031 0.000 1.270 87 Y CA -0.754 57.389 58.100 0.072 0.000 1.472 87 Y CB 0.384 38.846 38.460 0.004 0.000 1.354 87 Y HN 0.331 nan 8.280 nan 0.000 0.611 88 A N 2.306 125.206 122.820 0.133 0.000 2.637 88 A HA 0.868 5.187 4.320 -0.001 0.000 0.258 88 A C -1.161 176.470 177.584 0.077 0.000 1.250 88 A CA -1.126 50.921 52.037 0.016 0.000 0.931 88 A CB 0.791 19.801 19.000 0.017 0.000 1.488 88 A HN 0.794 nan 8.150 nan 0.000 0.464 89 L N 0.169 121.411 121.223 0.032 0.000 2.333 89 L HA 0.412 4.752 4.340 -0.001 0.000 0.263 89 L C -0.100 176.792 176.870 0.036 0.000 1.014 89 L CA -0.765 54.095 54.840 0.033 0.000 0.820 89 L CB 1.893 43.969 42.059 0.028 0.000 1.352 89 L HN 0.791 nan 8.230 nan 0.000 0.421 90 N N 1.822 120.524 118.700 0.003 0.000 2.422 90 N HA 0.052 4.791 4.740 -0.001 0.000 0.264 90 N C 0.537 176.035 175.510 -0.020 0.000 1.063 90 N CA -0.099 52.948 53.050 -0.005 0.000 0.959 90 N CB 1.446 39.917 38.487 -0.027 0.000 1.087 90 N HN 0.655 nan 8.380 nan 0.000 0.483 91 K N 3.588 123.958 120.400 -0.051 0.000 2.063 91 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 91 K C 1.266 177.779 176.600 -0.144 0.000 1.048 91 K CA 1.191 57.375 56.287 -0.172 0.000 0.928 91 K CB 0.219 32.407 32.500 -0.520 0.000 0.713 91 K HN 0.474 nan 8.250 nan 0.000 0.442 92 K N -0.050 120.283 120.400 -0.111 0.000 1.967 92 K HA -0.105 4.214 4.320 -0.001 0.000 0.212 92 K C 2.371 178.948 176.600 -0.038 0.000 1.044 92 K CA 2.109 58.353 56.287 -0.072 0.000 0.942 92 K CB -0.843 31.622 32.500 -0.059 0.000 0.726 92 K HN 0.437 nan 8.250 nan 0.000 0.440 93 T N -2.340 112.196 114.554 -0.029 0.000 2.985 93 T HA 0.036 4.386 4.350 -0.001 0.000 0.266 93 T C 1.388 176.083 174.700 -0.008 0.000 1.076 93 T CA 1.498 63.591 62.100 -0.013 0.000 1.135 93 T CB -0.028 68.833 68.868 -0.010 0.000 0.890 93 T HN 0.451 nan 8.240 nan 0.000 0.480 94 G N 1.251 110.040 108.800 -0.018 0.000 2.143 94 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.249 94 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.249 94 G C -0.027 174.871 174.900 -0.003 0.000 0.981 94 G CA 0.311 45.404 45.100 -0.012 0.000 0.665 94 G HN 0.710 nan 8.290 nan 0.000 0.528 95 K N 0.583 120.973 120.400 -0.017 0.000 2.098 95 K HA 0.462 4.782 4.320 -0.001 0.000 0.257 95 K C -2.442 174.114 176.600 -0.074 0.000 0.999 95 K CA -2.030 54.236 56.287 -0.036 0.000 0.924 95 K CB 0.968 33.447 32.500 -0.036 0.000 1.028 95 K HN -0.033 nan 8.250 nan 0.000 0.466 96 P HA -0.082 nan 4.420 nan 0.000 0.266 96 P C -1.032 175.986 177.300 -0.470 0.000 1.195 96 P CA 0.327 63.286 63.100 -0.235 0.000 0.768 96 P CB 0.423 31.844 31.700 -0.466 0.000 0.838 97 D N 2.494 122.722 120.400 -0.286 0.000 2.464 97 D HA 0.097 4.737 4.640 -0.001 0.000 0.243 97 D C 0.552 176.754 176.300 -0.163 0.000 1.104 97 D CA -0.482 53.372 54.000 -0.244 0.000 0.883 97 D CB 0.324 41.093 40.800 -0.052 0.000 1.050 97 D HN 0.245 nan 8.370 nan 0.000 0.524 98 Y N 1.335 121.703 120.300 0.113 0.000 2.219 98 Y HA -0.197 4.352 4.550 -0.000 0.000 0.283 98 Y C 1.222 177.230 175.900 0.180 0.000 1.191 98 Y CA 0.726 58.903 58.100 0.129 0.000 1.199 98 Y CB -0.295 38.203 38.460 0.062 0.000 0.972 98 Y HN 0.148 nan 8.280 nan 0.000 0.527 99 V N 0.311 120.367 119.914 0.238 0.000 2.378 99 V HA 0.276 4.395 4.120 -0.001 0.000 0.288 99 V C 0.264 176.433 176.094 0.126 0.000 1.016 99 V CA -1.001 61.419 62.300 0.200 0.000 0.840 99 V CB 1.276 33.188 31.823 0.148 0.000 0.994 99 V HN 0.111 nan 8.190 nan 0.000 0.431 100 T N 2.914 117.552 114.554 0.139 0.000 2.824 100 T HA 0.373 4.723 4.350 -0.001 0.000 0.277 100 T C -0.078 174.644 174.700 0.036 0.000 0.975 100 T CA -0.323 61.825 62.100 0.081 0.000 0.966 100 T CB 1.193 70.126 68.868 0.110 0.000 1.054 100 T HN 0.939 nan 8.240 nan 0.000 0.533 101 D N 0.133 120.551 120.400 0.029 0.000 2.607 101 D HA 0.393 5.033 4.640 -0.001 0.000 0.253 101 D C 1.106 177.490 176.300 0.139 0.000 1.171 101 D CA -0.457 53.568 54.000 0.042 0.000 1.084 101 D CB -0.012 40.776 40.800 -0.020 0.000 1.203 101 D HN 0.409 nan 8.370 nan 0.000 0.629 102 S N -0.888 114.930 115.700 0.197 0.000 2.404 102 S HA 0.142 4.611 4.470 -0.001 0.000 0.223 102 S C 1.949 176.586 174.600 0.062 0.000 1.040 102 S CA 0.689 59.021 58.200 0.219 0.000 0.957 102 S CB -0.444 62.909 63.200 0.255 0.000 0.826 102 S HN 0.625 nan 8.310 nan 0.000 0.491 103 A N 2.098 124.915 122.820 -0.005 0.000 1.883 103 A HA 0.049 4.369 4.320 -0.001 0.000 0.217 103 A C 2.346 179.828 177.584 -0.170 0.000 1.186 103 A CA 1.843 53.820 52.037 -0.100 0.000 0.624 103 A CB -1.246 17.690 19.000 -0.106 0.000 0.822 103 A HN 0.497 nan 8.150 nan 0.000 0.444 104 A N 0.149 122.884 122.820 -0.141 0.000 1.851 104 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 104 A C 2.482 179.972 177.584 -0.157 0.000 1.195 104 A CA 2.564 54.500 52.037 -0.167 0.000 0.622 104 A CB -1.216 17.714 19.000 -0.118 0.000 0.831 104 A HN 0.721 nan 8.150 nan 0.000 0.444 105 S N 0.885 116.548 115.700 -0.062 0.000 2.365 105 S HA -0.157 4.313 4.470 -0.001 0.000 0.225 105 S C 2.215 176.683 174.600 -0.219 0.000 1.039 105 S CA 1.585 59.789 58.200 0.007 0.000 1.033 105 S CB -0.934 62.386 63.200 0.199 0.000 0.887 105 S HN 0.939 nan 8.310 nan 0.000 0.447 106 A N 1.866 124.377 122.820 -0.515 0.000 1.892 106 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 106 A C 2.425 179.429 177.584 -0.967 0.000 1.188 106 A CA 2.253 53.533 52.037 -1.261 0.000 0.631 106 A CB -1.671 16.905 19.000 -0.707 0.000 0.822 106 A HN 0.500 nan 8.150 nan 0.000 0.447 107 T N 0.202 114.443 114.554 -0.522 0.000 2.652 107 T HA -0.067 4.283 4.350 -0.001 0.000 0.267 107 T C 2.184 176.673 174.700 -0.353 0.000 1.039 107 T CA 1.828 63.692 62.100 -0.393 0.000 1.153 107 T CB -0.502 68.187 68.868 -0.299 0.000 0.863 107 T HN 0.631 nan 8.240 nan 0.000 0.428 108 A N 0.758 123.413 122.820 -0.275 0.000 2.070 108 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 108 A C 2.048 179.616 177.584 -0.027 0.000 1.159 108 A CA 1.669 53.601 52.037 -0.174 0.000 0.656 108 A CB -0.825 18.094 19.000 -0.135 0.000 0.800 108 A HN 0.881 nan 8.150 nan 0.000 0.453 109 W N 0.196 121.501 121.300 0.009 0.000 2.872 109 W HA 0.121 4.781 4.660 -0.000 0.000 0.266 109 W C 1.723 178.363 176.519 0.202 0.000 1.276 109 W CA 0.915 58.339 57.345 0.131 0.000 1.471 109 W CB -0.767 28.788 29.460 0.159 0.000 1.071 109 W HN 0.256 nan 8.180 nan 0.000 0.619 110 S N -1.414 114.166 115.700 -0.200 0.000 2.501 110 S HA 0.094 4.564 4.470 -0.001 0.000 0.220 110 S C 1.434 176.001 174.600 -0.056 0.000 0.997 110 S CA 1.185 59.358 58.200 -0.045 0.000 0.919 110 S CB -0.312 62.722 63.200 -0.277 0.000 0.778 110 S HN 0.195 nan 8.310 nan 0.000 0.523 111 T N -0.187 114.145 114.554 -0.370 0.000 3.028 111 T HA 0.490 4.840 4.350 -0.001 0.000 0.250 111 T C 1.180 175.015 174.700 -1.441 0.000 0.979 111 T CA 0.634 62.298 62.100 -0.727 0.000 1.004 111 T CB 0.289 68.937 68.868 -0.367 0.000 1.120 111 T HN 0.778 nan 8.240 nan 0.000 0.482 112 G N 1.154 109.422 108.800 -0.887 0.000 2.159 112 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.227 112 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.227 112 G C -0.015 174.708 174.900 -0.294 0.000 0.986 112 G CA 0.144 44.883 45.100 -0.603 0.000 0.651 112 G HN 0.632 nan 8.290 nan 0.000 0.523 113 V N 1.057 120.753 119.914 -0.363 0.000 2.638 113 V HA 0.611 4.730 4.120 -0.001 0.000 0.306 113 V C 0.022 175.959 176.094 -0.262 0.000 1.052 113 V CA -1.338 60.770 62.300 -0.320 0.000 0.885 113 V CB 1.690 33.183 31.823 -0.551 0.000 0.999 113 V HN 0.195 nan 8.190 nan 0.000 0.424 114 K N 3.002 123.284 120.400 -0.196 0.000 2.436 114 K HA 0.306 4.625 4.320 -0.001 0.000 0.275 114 K C 0.017 176.520 176.600 -0.161 0.000 0.999 114 K CA 0.342 56.523 56.287 -0.177 0.000 0.980 114 K CB 1.194 33.608 32.500 -0.142 0.000 0.919 114 K HN 0.855 nan 8.250 nan 0.000 0.484 115 T N 0.976 115.436 114.554 -0.156 0.000 2.654 115 T HA 0.510 4.860 4.350 -0.001 0.000 0.289 115 T C -1.442 173.202 174.700 -0.095 0.000 1.062 115 T CA -0.724 61.285 62.100 -0.151 0.000 1.041 115 T CB 0.456 69.156 68.868 -0.280 0.000 1.417 115 T HN 0.414 nan 8.240 nan 0.000 0.510 116 Y N 0.559 120.812 120.300 -0.077 0.000 2.376 116 Y HA 0.682 5.231 4.550 -0.001 0.000 0.325 116 Y C 0.304 176.175 175.900 -0.049 0.000 1.199 116 Y CA -1.431 56.633 58.100 -0.060 0.000 1.206 116 Y CB 0.150 38.575 38.460 -0.059 0.000 1.229 116 Y HN 0.336 nan 8.280 nan 0.000 0.480 117 N N 1.601 120.346 118.700 0.074 0.000 2.411 117 N HA 0.270 5.010 4.740 -0.001 0.000 0.265 117 N C 0.956 176.479 175.510 0.021 0.000 1.266 117 N CA 1.465 54.519 53.050 0.007 0.000 0.889 117 N CB 0.783 39.288 38.487 0.029 0.000 1.069 117 N HN 1.108 nan 8.380 nan 0.000 0.476 118 G N 0.298 109.043 108.800 -0.092 0.000 2.253 118 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.209 118 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.209 118 G C 0.125 174.920 174.900 -0.176 0.000 0.997 118 G CA 0.017 45.083 45.100 -0.057 0.000 0.640 118 G HN 0.861 nan 8.290 nan 0.000 0.496 119 A N 0.620 123.139 122.820 -0.502 0.000 2.363 119 A HA 0.765 5.085 4.320 -0.001 0.000 0.270 119 A C -0.006 177.381 177.584 -0.329 0.000 1.121 119 A CA 0.057 51.740 52.037 -0.589 0.000 0.800 119 A CB 0.568 18.830 19.000 -1.230 0.000 1.052 119 A HN 0.804 nan 8.150 nan 0.000 0.493 120 L N 2.713 123.808 121.223 -0.214 0.000 2.377 120 L HA 0.510 4.850 4.340 -0.001 0.000 0.270 120 L C 1.046 177.813 176.870 -0.171 0.000 0.991 120 L CA 0.285 55.009 54.840 -0.193 0.000 0.851 120 L CB 1.412 43.377 42.059 -0.158 0.000 1.218 120 L HN 1.243 nan 8.230 nan 0.000 0.420 121 G N 3.001 111.696 108.800 -0.176 0.000 2.143 121 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.248 121 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.248 121 G C -0.160 174.865 174.900 0.209 0.000 0.991 121 G CA 0.325 45.398 45.100 -0.044 0.000 0.689 121 G HN 0.681 nan 8.290 nan 0.000 0.522 122 V N -2.926 117.031 119.914 0.072 0.000 3.130 122 V HA 0.903 5.023 4.120 -0.001 0.000 0.310 122 V C 0.054 176.186 176.094 0.063 0.000 1.158 122 V CA -0.377 62.008 62.300 0.143 0.000 1.029 122 V CB 2.044 33.932 31.823 0.110 0.000 1.057 122 V HN 0.354 nan 8.190 nan 0.000 0.436 123 D N 1.467 121.959 120.400 0.153 0.000 2.530 123 D HA 0.310 4.950 4.640 -0.001 0.000 0.282 123 D C 1.368 177.741 176.300 0.123 0.000 1.204 123 D CA -0.088 53.940 54.000 0.046 0.000 1.093 123 D CB 0.432 41.264 40.800 0.054 0.000 1.154 123 D HN 0.820 nan 8.370 nan 0.000 0.593 124 I N -3.003 117.588 120.570 0.035 0.000 3.001 124 I HA -0.038 4.131 4.170 -0.001 0.000 0.268 124 I C 0.683 176.698 176.117 -0.171 0.000 1.267 124 I CA 0.833 62.145 61.300 0.019 0.000 1.472 124 I CB -0.432 37.493 38.000 -0.125 0.000 1.089 124 I HN 0.181 nan 8.210 nan 0.000 0.468 125 H N 2.110 121.252 119.070 0.120 0.000 2.529 125 H HA 0.240 4.796 4.556 -0.001 0.000 0.277 125 H C 0.143 175.519 175.328 0.080 0.000 1.004 125 H CA 0.192 56.283 56.048 0.071 0.000 1.167 125 H CB -0.030 29.765 29.762 0.056 0.000 1.445 125 H HN 0.535 nan 8.280 nan 0.000 0.554 126 E N 0.117 120.429 120.200 0.186 0.000 3.070 126 E HA -0.181 4.169 4.350 -0.001 0.000 0.285 126 E C 0.371 177.039 176.600 0.113 0.000 0.972 126 E CA 0.298 56.797 56.400 0.165 0.000 0.915 126 E CB -0.783 28.996 29.700 0.133 0.000 1.466 126 E HN 0.247 nan 8.360 nan 0.000 0.432 127 K N 2.104 122.576 120.400 0.119 0.000 2.258 127 K HA 0.099 4.419 4.320 -0.001 0.000 0.284 127 K C -0.311 176.233 176.600 -0.092 0.000 1.051 127 K CA -0.291 55.993 56.287 -0.005 0.000 0.923 127 K CB 0.720 33.202 32.500 -0.029 0.000 1.046 127 K HN -0.105 nan 8.250 nan 0.000 0.474 128 D N 3.078 123.377 120.400 -0.169 0.000 2.443 128 D HA 0.038 4.678 4.640 -0.001 0.000 0.239 128 D C -0.152 175.898 176.300 -0.418 0.000 1.136 128 D CA 0.679 54.549 54.000 -0.217 0.000 0.879 128 D CB 0.384 40.957 40.800 -0.378 0.000 1.195 128 D HN 0.418 nan 8.370 nan 0.000 0.443 129 H N 1.729 120.746 119.070 -0.088 0.000 2.667 129 H HA 0.254 4.809 4.556 -0.000 0.000 0.353 129 H C -2.207 173.092 175.328 -0.048 0.000 1.072 129 H CA -1.590 54.403 56.048 -0.093 0.000 1.214 129 H CB 2.161 31.856 29.762 -0.112 0.000 1.600 129 H HN 0.165 nan 8.280 nan 0.000 0.527 130 P HA -0.060 nan 4.420 nan 0.000 0.265 130 P C 0.175 177.512 177.300 0.062 0.000 1.193 130 P CA 0.063 63.189 63.100 0.044 0.000 0.765 130 P CB 0.571 32.280 31.700 0.016 0.000 0.823 131 T N 0.003 114.617 114.554 0.101 0.000 2.882 131 T HA 0.193 4.543 4.350 -0.001 0.000 0.287 131 T C 1.320 176.059 174.700 0.064 0.000 0.992 131 T CA -0.784 61.347 62.100 0.051 0.000 1.076 131 T CB 0.795 69.663 68.868 0.000 0.000 0.961 131 T HN 0.212 nan 8.240 nan 0.000 0.490 132 I N 2.388 123.036 120.570 0.130 0.000 2.229 132 I HA -0.179 3.990 4.170 -0.001 0.000 0.250 132 I C 1.935 177.839 176.117 -0.355 0.000 1.096 132 I CA 1.500 62.749 61.300 -0.085 0.000 1.358 132 I CB -0.412 37.449 38.000 -0.231 0.000 1.047 132 I HN 0.834 nan 8.210 nan 0.000 0.422 133 L N 0.044 121.057 121.223 -0.351 0.000 2.027 133 L HA -0.208 4.132 4.340 -0.001 0.000 0.206 133 L C 2.417 179.254 176.870 -0.056 0.000 1.074 133 L CA 1.692 56.387 54.840 -0.241 0.000 0.745 133 L CB -0.544 41.532 42.059 0.029 0.000 0.898 133 L HN 0.264 nan 8.230 nan 0.000 0.433 134 E N -0.380 119.815 120.200 -0.009 0.000 2.118 134 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 134 E C 2.126 178.734 176.600 0.013 0.000 0.992 134 E CA 1.793 58.211 56.400 0.030 0.000 0.804 134 E CB -0.177 29.562 29.700 0.066 0.000 0.741 134 E HN 0.587 nan 8.360 nan 0.000 0.458 135 M N 0.093 119.689 119.600 -0.008 0.000 2.254 135 M HA -0.036 4.444 4.480 -0.001 0.000 0.265 135 M C 2.381 178.665 176.300 -0.026 0.000 1.066 135 M CA 1.127 56.421 55.300 -0.009 0.000 1.123 135 M CB 0.028 32.627 32.600 -0.001 0.000 1.388 135 M HN 0.091 nan 8.290 nan 0.000 0.425 136 A N 0.466 123.253 122.820 -0.056 0.000 1.898 136 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 136 A C 2.182 179.785 177.584 0.031 0.000 1.181 136 A CA 1.620 53.646 52.037 -0.019 0.000 0.620 136 A CB -0.533 18.459 19.000 -0.014 0.000 0.819 136 A HN 0.397 nan 8.150 nan 0.000 0.442 137 K N -0.303 120.120 120.400 0.039 0.000 2.026 137 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 137 K C 2.241 178.861 176.600 0.034 0.000 1.048 137 K CA 1.211 57.529 56.287 0.050 0.000 0.929 137 K CB -0.344 32.188 32.500 0.053 0.000 0.713 137 K HN 0.373 nan 8.250 nan 0.000 0.439 138 A N 1.109 123.944 122.820 0.024 0.000 1.892 138 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 138 A C 2.221 179.815 177.584 0.017 0.000 1.188 138 A CA 2.138 54.186 52.037 0.018 0.000 0.631 138 A CB -0.831 18.178 19.000 0.014 0.000 0.822 138 A HN 0.476 nan 8.150 nan 0.000 0.447 139 A N -2.056 120.773 122.820 0.014 0.000 2.239 139 A HA 0.371 4.691 4.320 -0.001 0.000 0.209 139 A C 1.878 179.475 177.584 0.023 0.000 1.171 139 A CA 1.332 53.377 52.037 0.013 0.000 0.768 139 A CB -1.069 17.933 19.000 0.004 0.000 0.790 139 A HN 2.037 nan 8.150 nan 0.000 0.478 140 G N -2.218 106.600 108.800 0.030 0.000 2.157 140 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.239 140 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.239 140 G C -0.036 174.897 174.900 0.054 0.000 0.982 140 G CA 0.264 45.386 45.100 0.037 0.000 0.650 140 G HN 0.393 nan 8.290 nan 0.000 0.527 141 L N 1.042 122.305 121.223 0.068 0.000 2.399 141 L HA 0.773 5.113 4.340 -0.001 0.000 0.266 141 L C 1.190 178.142 176.870 0.137 0.000 1.114 141 L CA 0.166 55.069 54.840 0.104 0.000 0.804 141 L CB 1.094 43.220 42.059 0.112 0.000 1.146 141 L HN 0.403 nan 8.230 nan 0.000 0.451 142 A N 0.852 123.779 122.820 0.178 0.000 2.406 142 A HA 0.592 4.912 4.320 -0.001 0.000 0.243 142 A C 0.007 177.733 177.584 0.236 0.000 1.082 142 A CA 0.068 52.208 52.037 0.173 0.000 0.786 142 A CB -0.034 19.065 19.000 0.165 0.000 1.029 142 A HN 0.746 nan 8.150 nan 0.000 0.495 143 T N -1.254 113.409 114.554 0.181 0.000 2.933 143 T HA 0.702 5.052 4.350 -0.001 0.000 0.305 143 T C -0.320 174.459 174.700 0.133 0.000 1.092 143 T CA 0.014 62.261 62.100 0.244 0.000 1.008 143 T CB 1.718 70.739 68.868 0.255 0.000 1.102 143 T HN 1.522 nan 8.240 nan 0.000 0.469 144 G N 0.916 109.779 108.800 0.105 0.000 2.591 144 G HA2 0.605 4.565 3.960 -0.001 0.000 0.306 144 G HA3 0.605 4.565 3.960 -0.001 0.000 0.306 144 G C -1.578 173.336 174.900 0.025 0.000 1.334 144 G CA -0.800 44.303 45.100 0.005 0.000 0.981 144 G HN 0.704 nan 8.290 nan 0.000 0.491 145 N N 0.458 119.178 118.700 0.033 0.000 2.519 145 N HA 0.551 5.291 4.740 -0.001 0.000 0.286 145 N C -1.209 174.318 175.510 0.029 0.000 1.079 145 N CA -0.231 52.851 53.050 0.054 0.000 0.878 145 N CB 2.070 40.608 38.487 0.085 0.000 1.375 145 N HN 0.272 nan 8.380 nan 0.000 0.514 146 V N 1.201 121.125 119.914 0.016 0.000 2.656 146 V HA 0.800 4.920 4.120 -0.001 0.000 0.307 146 V C -0.316 175.792 176.094 0.023 0.000 1.051 146 V CA -0.546 61.764 62.300 0.016 0.000 0.893 146 V CB 1.735 33.549 31.823 -0.015 0.000 0.999 146 V HN 0.639 nan 8.190 nan 0.000 0.426 147 S N 1.712 117.433 115.700 0.033 0.000 2.615 147 S HA 0.516 4.986 4.470 -0.001 0.000 0.269 147 S C 0.271 174.893 174.600 0.036 0.000 1.161 147 S CA 0.291 58.509 58.200 0.030 0.000 0.817 147 S CB 2.213 65.435 63.200 0.038 0.000 1.131 147 S HN 1.030 nan 8.310 nan 0.000 0.467 148 T N -0.201 114.367 114.554 0.023 0.000 3.134 148 T HA 0.709 5.059 4.350 -0.001 0.000 0.260 148 T C 0.357 175.078 174.700 0.034 0.000 1.027 148 T CA 0.331 62.445 62.100 0.023 0.000 0.913 148 T CB 0.118 68.981 68.868 -0.008 0.000 1.046 148 T HN 0.855 nan 8.240 nan 0.000 0.553 149 A N 0.876 123.718 122.820 0.037 0.000 2.414 149 A HA 0.726 5.046 4.320 -0.001 0.000 0.278 149 A C -0.547 177.052 177.584 0.025 0.000 1.228 149 A CA -1.050 51.010 52.037 0.039 0.000 0.857 149 A CB 0.833 19.860 19.000 0.045 0.000 1.389 149 A HN 0.444 nan 8.150 nan 0.000 0.452 150 E N 0.227 120.436 120.200 0.015 0.000 2.414 150 E HA 0.056 4.406 4.350 -0.001 0.000 0.263 150 E C 0.264 176.821 176.600 -0.072 0.000 1.000 150 E CA -0.430 55.955 56.400 -0.026 0.000 0.914 150 E CB 0.354 30.027 29.700 -0.045 0.000 0.948 150 E HN 0.420 nan 8.360 nan 0.000 0.444 151 L N 2.966 124.154 121.223 -0.057 0.000 2.353 151 L HA -0.169 4.171 4.340 -0.001 0.000 0.220 151 L C 1.649 178.436 176.870 -0.137 0.000 1.133 151 L CA 1.651 56.459 54.840 -0.053 0.000 0.798 151 L CB -0.796 41.264 42.059 0.001 0.000 0.922 151 L HN 0.561 nan 8.230 nan 0.000 0.445 152 Q N -0.783 118.848 119.800 -0.282 0.000 2.444 152 Q HA 0.139 4.478 4.340 -0.001 0.000 0.206 152 Q C 1.182 176.836 176.000 -0.576 0.000 0.948 152 Q CA 0.213 55.696 55.803 -0.533 0.000 0.946 152 Q CB -0.142 28.015 28.738 -0.968 0.000 1.027 152 Q HN 0.404 nan 8.270 nan 0.000 0.513 153 G N -0.239 108.368 108.800 -0.322 0.000 2.483 153 G HA2 0.314 4.274 3.960 -0.001 0.000 0.248 153 G HA3 0.314 4.274 3.960 -0.001 0.000 0.248 153 G C 0.843 175.706 174.900 -0.062 0.000 1.248 153 G CA 0.027 45.052 45.100 -0.126 0.000 0.838 153 G HN 0.244 nan 8.290 nan 0.000 0.566 154 A N 2.011 124.832 122.820 0.001 0.000 1.873 154 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 154 A C 2.586 180.150 177.584 -0.033 0.000 1.269 154 A CA 2.973 55.002 52.037 -0.013 0.000 0.671 154 A CB -1.443 17.572 19.000 0.026 0.000 0.842 154 A HN 0.683 nan 8.150 nan 0.000 0.460 155 T N 0.523 115.093 114.554 0.028 0.000 2.597 155 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 155 T C -0.023 174.705 174.700 0.048 0.000 1.053 155 T CA 2.136 64.274 62.100 0.064 0.000 1.165 155 T CB -1.292 67.688 68.868 0.187 0.000 0.863 155 T HN 0.628 nan 8.240 nan 0.000 0.427 156 P HA 0.165 nan 4.420 nan 0.000 0.219 156 P C 1.487 178.779 177.300 -0.014 0.000 1.154 156 P CA 1.196 64.320 63.100 0.042 0.000 0.826 156 P CB -0.176 31.545 31.700 0.035 0.000 0.795 157 A N 1.087 123.870 122.820 -0.061 0.000 1.986 157 A HA -0.119 4.200 4.320 -0.001 0.000 0.220 157 A C 2.469 179.972 177.584 -0.134 0.000 1.171 157 A CA 2.136 54.112 52.037 -0.101 0.000 0.640 157 A CB -1.560 17.363 19.000 -0.128 0.000 0.811 157 A HN 0.246 nan 8.150 nan 0.000 0.451 158 A N -0.537 122.191 122.820 -0.154 0.000 2.070 158 A HA 0.042 4.362 4.320 -0.001 0.000 0.220 158 A C 1.961 179.421 177.584 -0.208 0.000 1.159 158 A CA 1.268 53.169 52.037 -0.227 0.000 0.656 158 A CB -0.464 18.352 19.000 -0.307 0.000 0.800 158 A HN 0.497 nan 8.150 nan 0.000 0.453 159 L N -0.623 120.540 121.223 -0.100 0.000 2.492 159 L HA -0.016 4.323 4.340 -0.001 0.000 0.223 159 L C 1.378 178.224 176.870 -0.040 0.000 1.132 159 L CA 0.928 55.754 54.840 -0.023 0.000 0.850 159 L CB 0.185 42.318 42.059 0.124 0.000 0.966 159 L HN 0.443 nan 8.230 nan 0.000 0.454 160 V N -5.538 114.319 119.914 -0.094 0.000 3.440 160 V HA 0.565 4.685 4.120 -0.001 0.000 0.301 160 V C 0.201 176.204 176.094 -0.151 0.000 1.555 160 V CA -0.173 62.082 62.300 -0.074 0.000 1.095 160 V CB 0.077 31.898 31.823 -0.003 0.000 0.936 160 V HN 0.059 nan 8.190 nan 0.000 0.452 161 A N 0.171 122.810 122.820 -0.302 0.000 2.435 161 A HA 0.891 5.211 4.320 -0.001 0.000 0.304 161 A C -1.050 176.197 177.584 -0.561 0.000 1.064 161 A CA -0.439 51.417 52.037 -0.302 0.000 0.727 161 A CB 1.221 20.122 19.000 -0.164 0.000 1.284 161 A HN 0.505 nan 8.150 nan 0.000 0.415 162 H N 1.591 120.639 119.070 -0.037 0.000 2.991 162 H HA 0.510 5.065 4.556 -0.001 0.000 0.304 162 H C -1.004 174.310 175.328 -0.023 0.000 1.040 162 H CA -0.284 55.742 56.048 -0.035 0.000 1.410 162 H CB 1.176 30.920 29.762 -0.030 0.000 1.529 162 H HN 0.699 nan 8.280 nan 0.000 0.509 163 V N -0.189 119.746 119.914 0.034 0.000 3.049 163 V HA 0.320 4.440 4.120 -0.001 0.000 0.309 163 V C 1.184 177.298 176.094 0.034 0.000 1.148 163 V CA -0.866 61.454 62.300 0.033 0.000 0.990 163 V CB 1.799 33.630 31.823 0.013 0.000 1.039 163 V HN 0.657 nan 8.190 nan 0.000 0.430 164 T N -1.686 112.909 114.554 0.068 0.000 3.035 164 T HA 0.123 4.473 4.350 -0.001 0.000 0.268 164 T C 0.773 175.548 174.700 0.126 0.000 1.109 164 T CA 1.057 63.235 62.100 0.130 0.000 1.119 164 T CB -0.043 68.915 68.868 0.149 0.000 0.900 164 T HN 1.109 nan 8.240 nan 0.000 0.503 165 S N 0.478 116.217 115.700 0.065 0.000 2.571 165 S HA 0.426 4.896 4.470 -0.001 0.000 0.284 165 S C 0.980 175.599 174.600 0.031 0.000 1.128 165 S CA -1.072 57.161 58.200 0.054 0.000 0.970 165 S CB 1.571 64.805 63.200 0.057 0.000 1.039 165 S HN 0.492 nan 8.310 nan 0.000 0.485 166 R N 3.527 124.039 120.500 0.021 0.000 2.152 166 R HA 0.041 4.381 4.340 -0.001 0.000 0.232 166 R C 1.184 177.561 176.300 0.128 0.000 1.117 166 R CA 1.227 57.352 56.100 0.042 0.000 0.981 166 R CB -0.404 29.915 30.300 0.031 0.000 0.870 166 R HN 0.508 nan 8.270 nan 0.000 0.451 167 K N 0.429 120.880 120.400 0.085 0.000 2.442 167 K HA -0.019 4.301 4.320 -0.001 0.000 0.198 167 K C 0.296 176.939 176.600 0.073 0.000 1.044 167 K CA 0.684 57.001 56.287 0.050 0.000 0.948 167 K CB -0.023 32.462 32.500 -0.025 0.000 0.762 167 K HN 0.201 nan 8.250 nan 0.000 0.472 168 c N 2.318 120.984 118.600 0.109 0.000 3.305 168 c HA 0.116 4.686 4.570 -0.001 0.000 0.566 168 c C 1.348 175.538 174.090 0.166 0.000 1.178 168 c CA -0.949 55.436 56.329 0.094 0.000 1.317 168 c CB -2.310 40.230 42.510 0.050 0.000 1.634 168 c HN 0.363 nan 8.230 nan 0.000 0.643 169 Y N 1.916 122.193 120.300 -0.038 0.000 2.002 169 Y HA -0.107 4.443 4.550 -0.001 0.000 0.268 169 Y C 1.908 177.763 175.900 -0.076 0.000 1.177 169 Y CA 1.965 60.036 58.100 -0.050 0.000 1.111 169 Y CB -0.942 37.496 38.460 -0.037 0.000 0.952 169 Y HN 0.499 nan 8.280 nan 0.000 0.491 170 G N -3.779 105.091 108.800 0.116 0.000 3.015 170 G HA2 0.411 4.371 3.960 -0.001 0.000 0.281 170 G HA3 0.411 4.371 3.960 -0.001 0.000 0.281 170 G C -2.153 172.747 174.900 -0.000 0.000 1.386 170 G CA -0.981 44.120 45.100 0.001 0.000 0.959 170 G HN -0.148 nan 8.290 nan 0.000 0.522 171 P HA -0.275 nan 4.420 nan 0.000 0.219 171 P C 2.253 179.551 177.300 -0.003 0.000 1.159 171 P CA 2.720 65.814 63.100 -0.010 0.000 0.944 171 P CB 0.101 31.793 31.700 -0.012 0.000 0.792 172 S N -1.703 113.995 115.700 -0.004 0.000 2.380 172 S HA -0.271 4.199 4.470 -0.001 0.000 0.229 172 S C 1.879 176.474 174.600 -0.009 0.000 1.043 172 S CA 1.804 60.001 58.200 -0.006 0.000 1.038 172 S CB -1.037 62.158 63.200 -0.008 0.000 0.872 172 S HN 0.146 nan 8.310 nan 0.000 0.456 173 A N 0.274 123.091 122.820 -0.006 0.000 1.872 173 A HA 0.007 4.327 4.320 -0.001 0.000 0.214 173 A C 2.362 179.947 177.584 0.001 0.000 1.187 173 A CA 1.979 54.009 52.037 -0.012 0.000 0.614 173 A CB -1.510 17.483 19.000 -0.012 0.000 0.826 173 A HN 0.584 nan 8.150 nan 0.000 0.442 174 T N 0.620 115.180 114.554 0.011 0.000 2.635 174 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 174 T C 2.200 176.904 174.700 0.007 0.000 1.040 174 T CA 1.869 63.977 62.100 0.013 0.000 1.156 174 T CB -0.616 68.259 68.868 0.012 0.000 0.863 174 T HN 0.444 nan 8.240 nan 0.000 0.430 175 S N 0.981 116.683 115.700 0.003 0.000 2.378 175 S HA -0.248 4.222 4.470 -0.001 0.000 0.229 175 S C 2.123 176.723 174.600 -0.000 0.000 1.052 175 S CA 1.934 60.134 58.200 0.001 0.000 1.084 175 S CB -0.397 62.802 63.200 -0.001 0.000 0.950 175 S HN 0.712 nan 8.310 nan 0.000 0.440 176 E N 0.512 120.710 120.200 -0.004 0.000 2.076 176 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 176 E C 1.771 178.368 176.600 -0.004 0.000 0.979 176 E CA 0.875 57.271 56.400 -0.006 0.000 0.807 176 E CB 0.090 29.782 29.700 -0.012 0.000 0.761 176 E HN 0.381 nan 8.360 nan 0.000 0.454 177 K N -1.182 119.217 120.400 -0.001 0.000 2.348 177 K HA 0.186 4.505 4.320 -0.001 0.000 0.194 177 K C 0.056 176.664 176.600 0.014 0.000 1.052 177 K CA 0.199 56.489 56.287 0.004 0.000 1.004 177 K CB 0.989 33.489 32.500 0.001 0.000 0.873 177 K HN 0.080 nan 8.250 nan 0.000 0.523 178 c N 2.475 121.085 118.600 0.016 0.000 3.290 178 c HA 0.234 4.804 4.570 -0.001 0.000 0.206 178 c C -1.666 172.434 174.090 0.017 0.000 1.639 178 c CA -1.234 55.108 56.329 0.023 0.000 1.408 178 c CB 0.325 42.852 42.510 0.029 0.000 2.197 178 c HN 0.242 nan 8.230 nan 0.000 0.508 179 P HA -0.085 nan 4.420 nan 0.000 0.225 179 P C 1.483 178.790 177.300 0.011 0.000 1.148 179 P CA 1.552 64.658 63.100 0.009 0.000 0.779 179 P CB 0.233 31.936 31.700 0.005 0.000 0.780 180 G N 0.142 108.951 108.800 0.015 0.000 2.511 180 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 180 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 180 G C 1.209 176.121 174.900 0.019 0.000 1.133 180 G CA 0.317 45.427 45.100 0.017 0.000 0.792 180 G HN 0.323 nan 8.290 nan 0.000 0.539 181 N N 0.347 119.060 118.700 0.022 0.000 2.325 181 N HA 0.322 5.061 4.740 -0.001 0.000 0.182 181 N C 0.908 176.430 175.510 0.019 0.000 1.088 181 N CA 0.239 53.304 53.050 0.025 0.000 0.879 181 N CB 0.427 38.932 38.487 0.031 0.000 0.983 181 N HN 0.266 nan 8.380 nan 0.000 0.471 182 A N 0.834 123.662 122.820 0.015 0.000 2.561 182 A HA -0.017 4.303 4.320 -0.001 0.000 0.251 182 A C 1.305 178.897 177.584 0.012 0.000 1.062 182 A CA -0.136 51.907 52.037 0.012 0.000 0.761 182 A CB -0.053 18.952 19.000 0.008 0.000 0.986 182 A HN 0.312 nan 8.150 nan 0.000 0.510 183 L N 2.378 123.609 121.223 0.014 0.000 1.989 183 L HA -0.155 4.185 4.340 -0.001 0.000 0.211 183 L C 2.580 179.456 176.870 0.011 0.000 1.071 183 L CA 2.623 57.474 54.840 0.018 0.000 0.749 183 L CB -0.464 41.612 42.059 0.027 0.000 0.890 183 L HN 0.880 nan 8.230 nan 0.000 0.431 184 E N -0.367 119.838 120.200 0.008 0.000 2.515 184 E HA -0.227 4.122 4.350 -0.001 0.000 0.201 184 E C 0.986 177.587 176.600 0.001 0.000 1.071 184 E CA 0.808 57.210 56.400 0.003 0.000 0.880 184 E CB -0.134 29.567 29.700 0.002 0.000 0.828 184 E HN 0.393 nan 8.360 nan 0.000 0.540 185 K N -0.606 119.796 120.400 0.003 0.000 2.506 185 K HA 0.279 4.598 4.320 -0.001 0.000 0.204 185 K C 0.599 177.200 176.600 0.002 0.000 1.045 185 K CA 0.484 56.771 56.287 0.001 0.000 1.074 185 K CB 0.776 33.277 32.500 0.003 0.000 0.842 185 K HN 0.207 nan 8.250 nan 0.000 0.514 186 G N -0.241 108.560 108.800 0.002 0.000 2.159 186 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.256 186 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.256 186 G C 0.405 175.308 174.900 0.005 0.000 0.977 186 G CA -0.052 45.049 45.100 0.002 0.000 0.652 186 G HN 0.506 nan 8.290 nan 0.000 0.531 187 G N -0.950 107.855 108.800 0.009 0.000 2.477 187 G HA2 0.567 4.527 3.960 -0.001 0.000 0.304 187 G HA3 0.567 4.527 3.960 -0.001 0.000 0.304 187 G C 0.867 175.779 174.900 0.020 0.000 1.175 187 G CA 0.256 45.364 45.100 0.013 0.000 0.907 187 G HN 0.279 nan 8.290 nan 0.000 0.509 188 K N -0.279 120.135 120.400 0.024 0.000 2.044 188 K HA 0.131 4.451 4.320 -0.001 0.000 0.210 188 K C 1.305 177.927 176.600 0.037 0.000 1.049 188 K CA 1.663 57.970 56.287 0.033 0.000 0.927 188 K CB -0.194 32.332 32.500 0.044 0.000 0.713 188 K HN 0.946 nan 8.250 nan 0.000 0.443 189 G N -0.664 108.154 108.800 0.030 0.000 2.361 189 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.331 189 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.331 189 G C -0.882 174.023 174.900 0.008 0.000 1.324 189 G CA -0.470 44.642 45.100 0.020 0.000 0.984 189 G HN 0.194 nan 8.290 nan 0.000 0.586 190 S N -0.825 114.869 115.700 -0.009 0.000 2.608 190 S HA 0.525 4.995 4.470 -0.001 0.000 0.261 190 S C 1.833 176.407 174.600 -0.044 0.000 1.314 190 S CA 0.011 58.199 58.200 -0.020 0.000 0.992 190 S CB 0.859 64.040 63.200 -0.032 0.000 0.935 190 S HN 0.775 nan 8.310 nan 0.000 0.564 191 I N 0.977 121.517 120.570 -0.049 0.000 2.118 191 I HA -0.239 3.931 4.170 -0.001 0.000 0.241 191 I C 2.699 178.737 176.117 -0.131 0.000 1.070 191 I CA 1.848 63.096 61.300 -0.086 0.000 1.327 191 I CB -1.274 36.664 38.000 -0.103 0.000 1.034 191 I HN 0.734 nan 8.210 nan 0.000 0.405 192 T N 0.075 114.519 114.554 -0.184 0.000 2.746 192 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 192 T C 1.738 176.262 174.700 -0.293 0.000 1.039 192 T CA 1.456 63.363 62.100 -0.321 0.000 1.142 192 T CB -0.332 68.249 68.868 -0.479 0.000 0.866 192 T HN 0.428 nan 8.240 nan 0.000 0.444 193 E N 0.995 121.079 120.200 -0.194 0.000 2.106 193 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 193 E C 2.547 179.106 176.600 -0.069 0.000 0.984 193 E CA 0.844 57.169 56.400 -0.126 0.000 0.806 193 E CB -0.101 29.564 29.700 -0.058 0.000 0.750 193 E HN 0.568 nan 8.360 nan 0.000 0.458 194 Q N 0.449 120.219 119.800 -0.050 0.000 2.172 194 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 194 Q C 2.382 178.375 176.000 -0.013 0.000 0.964 194 Q CA 0.582 56.379 55.803 -0.009 0.000 0.855 194 Q CB -0.050 28.688 28.738 0.000 0.000 0.918 194 Q HN 0.314 nan 8.270 nan 0.000 0.444 195 L N 0.536 121.728 121.223 -0.052 0.000 1.989 195 L HA -0.231 4.109 4.340 -0.001 0.000 0.211 195 L C 1.951 178.830 176.870 0.014 0.000 1.071 195 L CA 0.994 55.819 54.840 -0.025 0.000 0.749 195 L CB -0.201 41.828 42.059 -0.050 0.000 0.890 195 L HN 0.223 nan 8.230 nan 0.000 0.431 196 L N 0.250 121.442 121.223 -0.051 0.000 2.187 196 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 196 L C 2.243 179.183 176.870 0.115 0.000 1.100 196 L CA 1.461 56.286 54.840 -0.025 0.000 0.765 196 L CB -1.671 40.290 42.059 -0.163 0.000 0.904 196 L HN 0.421 nan 8.230 nan 0.000 0.437 197 N N -0.675 118.064 118.700 0.065 0.000 2.333 197 N HA 0.017 4.757 4.740 -0.001 0.000 0.178 197 N C 1.848 177.412 175.510 0.090 0.000 1.018 197 N CA 1.114 54.212 53.050 0.081 0.000 0.882 197 N CB 0.085 38.615 38.487 0.070 0.000 0.984 197 N HN 0.276 nan 8.380 nan 0.000 0.434 198 A N 0.762 123.637 122.820 0.091 0.000 1.969 198 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 198 A C 1.008 178.648 177.584 0.094 0.000 1.169 198 A CA 0.488 52.578 52.037 0.087 0.000 0.635 198 A CB -0.390 18.657 19.000 0.078 0.000 0.810 198 A HN 0.358 nan 8.150 nan 0.000 0.445 199 R N -1.544 119.038 120.500 0.137 0.000 3.188 199 R HA -0.182 4.157 4.340 -0.001 0.000 0.247 199 R C 0.092 176.435 176.300 0.072 0.000 0.918 199 R CA 0.114 56.277 56.100 0.104 0.000 0.629 199 R CB -1.890 28.404 30.300 -0.010 0.000 1.087 199 R HN 0.776 nan 8.270 nan 0.000 0.462 200 A N 0.974 123.864 122.820 0.117 0.000 2.425 200 A HA 0.100 4.420 4.320 -0.001 0.000 0.249 200 A C 1.113 178.738 177.584 0.069 0.000 1.084 200 A CA -0.009 52.087 52.037 0.099 0.000 0.781 200 A CB 0.330 19.400 19.000 0.118 0.000 1.019 200 A HN 0.563 nan 8.150 nan 0.000 0.490 201 D N 0.500 120.925 120.400 0.041 0.000 2.117 201 D HA -0.068 4.572 4.640 -0.001 0.000 0.197 201 D C 0.094 176.399 176.300 0.009 0.000 0.987 201 D CA 1.566 55.569 54.000 0.004 0.000 0.829 201 D CB 0.023 40.822 40.800 -0.001 0.000 0.961 201 D HN 0.244 nan 8.370 nan 0.000 0.460 202 V N 0.839 120.762 119.914 0.015 0.000 2.531 202 V HA 0.304 4.423 4.120 -0.001 0.000 0.301 202 V C -0.400 175.710 176.094 0.026 0.000 1.034 202 V CA -0.392 61.910 62.300 0.003 0.000 0.865 202 V CB 2.137 33.929 31.823 -0.051 0.000 0.995 202 V HN -0.068 nan 8.190 nan 0.000 0.424 203 T N 6.596 121.169 114.554 0.032 0.000 3.031 203 T HA 0.676 5.025 4.350 -0.001 0.000 0.305 203 T C -0.843 173.857 174.700 0.000 0.000 0.985 203 T CA -0.359 61.757 62.100 0.027 0.000 1.008 203 T CB 0.992 69.885 68.868 0.043 0.000 1.005 203 T HN 0.368 nan 8.240 nan 0.000 0.444 204 L N 2.442 123.684 121.223 0.032 0.000 2.410 204 L HA 0.915 5.255 4.340 -0.001 0.000 0.270 204 L C 0.521 177.459 176.870 0.115 0.000 0.983 204 L CA -0.605 54.298 54.840 0.105 0.000 0.822 204 L CB 2.139 44.345 42.059 0.244 0.000 1.285 204 L HN 0.919 nan 8.230 nan 0.000 0.409 205 G N 1.169 110.036 108.800 0.112 0.000 2.392 205 G HA2 0.545 4.505 3.960 -0.001 0.000 0.260 205 G HA3 0.545 4.505 3.960 -0.001 0.000 0.260 205 G C -1.028 173.908 174.900 0.061 0.000 1.226 205 G CA 0.164 45.328 45.100 0.107 0.000 0.913 205 G HN 0.832 nan 8.290 nan 0.000 0.483 206 G N -2.234 106.581 108.800 0.025 0.000 3.257 206 G HA2 0.670 4.630 3.960 -0.001 0.000 0.205 206 G HA3 0.670 4.630 3.960 -0.001 0.000 0.205 206 G C 0.780 175.671 174.900 -0.015 0.000 1.234 206 G CA 0.454 45.555 45.100 0.002 0.000 0.918 206 G HN 2.347 nan 8.290 nan 0.000 0.602 207 G N -1.240 107.570 108.800 0.016 0.000 2.326 207 G HA2 0.207 4.166 3.960 -0.001 0.000 0.286 207 G HA3 0.207 4.166 3.960 -0.001 0.000 0.286 207 G C 0.946 175.893 174.900 0.078 0.000 1.096 207 G CA 0.909 46.038 45.100 0.049 0.000 1.003 207 G HN 1.644 nan 8.290 nan 0.000 0.503 208 A N 0.030 122.867 122.820 0.028 0.000 2.014 208 A HA 0.161 4.481 4.320 -0.001 0.000 0.218 208 A C 2.212 179.860 177.584 0.106 0.000 1.163 208 A CA 2.115 54.158 52.037 0.011 0.000 0.652 208 A CB -0.239 18.723 19.000 -0.064 0.000 0.808 208 A HN 0.655 nan 8.150 nan 0.000 0.449 209 K N -0.366 120.090 120.400 0.093 0.000 2.052 209 K HA -0.223 4.097 4.320 -0.001 0.000 0.215 209 K C 1.955 178.621 176.600 0.110 0.000 1.053 209 K CA 2.229 58.571 56.287 0.091 0.000 0.934 209 K CB -0.479 32.073 32.500 0.087 0.000 0.717 209 K HN 0.452 nan 8.250 nan 0.000 0.450 210 T N 0.620 115.255 114.554 0.135 0.000 2.759 210 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 210 T C 1.421 176.137 174.700 0.027 0.000 1.042 210 T CA 1.437 63.582 62.100 0.076 0.000 1.140 210 T CB -0.334 68.558 68.868 0.041 0.000 0.864 210 T HN 0.192 nan 8.240 nan 0.000 0.455 211 F N 1.332 121.253 119.950 -0.048 0.000 2.664 211 F HA 0.114 4.640 4.527 -0.001 0.000 0.297 211 F C 2.204 177.975 175.800 -0.049 0.000 1.164 211 F CA 0.194 58.152 58.000 -0.071 0.000 1.472 211 F CB -0.363 38.572 39.000 -0.108 0.000 1.108 211 F HN 0.149 nan 8.300 nan 0.000 0.596 212 A N -1.045 121.844 122.820 0.115 0.000 2.218 212 A HA 0.056 4.375 4.320 -0.001 0.000 0.209 212 A C 0.963 178.567 177.584 0.034 0.000 1.168 212 A CA -0.017 52.060 52.037 0.066 0.000 0.804 212 A CB -0.347 18.685 19.000 0.054 0.000 0.834 212 A HN 0.248 nan 8.150 nan 0.000 0.482 213 E N 0.576 120.784 120.200 0.013 0.000 2.349 213 E HA 0.359 4.708 4.350 -0.001 0.000 0.262 213 E C -0.054 176.543 176.600 -0.005 0.000 1.088 213 E CA 0.042 56.440 56.400 -0.003 0.000 0.899 213 E CB 0.873 30.561 29.700 -0.020 0.000 1.044 213 E HN 0.376 nan 8.360 nan 0.000 0.420 214 T N -1.642 112.916 114.554 0.006 0.000 2.888 214 T HA 0.618 4.968 4.350 -0.001 0.000 0.284 214 T C -0.150 174.562 174.700 0.020 0.000 1.017 214 T CA -1.003 61.109 62.100 0.020 0.000 1.022 214 T CB 1.560 70.446 68.868 0.029 0.000 1.013 214 T HN 0.464 nan 8.240 nan 0.000 0.465 215 A N 2.495 125.341 122.820 0.042 0.000 2.511 215 A HA 0.441 4.761 4.320 -0.001 0.000 0.242 215 A C 1.615 179.219 177.584 0.034 0.000 1.069 215 A CA 0.075 52.140 52.037 0.047 0.000 0.763 215 A CB -0.254 18.806 19.000 0.099 0.000 1.001 215 A HN 1.147 nan 8.150 nan 0.000 0.498 216 T N -0.188 114.379 114.554 0.023 0.000 3.014 216 T HA 0.420 4.769 4.350 -0.001 0.000 0.263 216 T C 0.820 175.526 174.700 0.010 0.000 1.078 216 T CA 0.998 63.106 62.100 0.013 0.000 1.135 216 T CB -0.192 68.681 68.868 0.008 0.000 0.895 216 T HN 1.379 nan 8.240 nan 0.000 0.480 217 A N -0.016 122.813 122.820 0.015 0.000 3.005 217 A HA 0.836 5.156 4.320 -0.001 0.000 0.282 217 A C 0.685 178.271 177.584 0.003 0.000 1.218 217 A CA -0.244 51.794 52.037 0.003 0.000 0.703 217 A CB 0.430 19.431 19.000 0.001 0.000 1.387 217 A HN 1.351 nan 8.150 nan 0.000 0.592 218 G N -0.801 107.984 108.800 -0.024 0.000 2.749 218 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.242 218 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.242 218 G C 0.587 175.380 174.900 -0.177 0.000 1.364 218 G CA 0.770 45.830 45.100 -0.067 0.000 0.888 218 G HN 1.123 nan 8.290 nan 0.000 0.566 219 E N -0.930 119.028 120.200 -0.403 0.000 2.110 219 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 219 E C 1.221 177.368 176.600 -0.754 0.000 0.988 219 E CA 1.553 57.497 56.400 -0.760 0.000 0.804 219 E CB -0.073 28.785 29.700 -1.404 0.000 0.745 219 E HN 0.560 nan 8.360 nan 0.000 0.458 220 W N 2.189 123.492 121.300 0.006 0.000 3.269 220 W HA 0.188 4.848 4.660 -0.000 0.000 0.413 220 W C 0.335 176.854 176.519 -0.000 0.000 1.057 220 W CA -0.591 56.757 57.345 0.006 0.000 1.953 220 W CB -0.605 28.862 29.460 0.011 0.000 1.053 220 W HN 0.178 nan 8.180 nan 0.000 0.753 221 Q N 0.289 120.129 119.800 0.067 0.000 2.349 221 Q HA 0.236 4.576 4.340 -0.001 0.000 0.287 221 Q C 1.514 177.546 176.000 0.053 0.000 1.044 221 Q CA 2.057 57.890 55.803 0.050 0.000 0.918 221 Q CB 0.665 29.403 28.738 0.001 0.000 1.242 221 Q HN 0.463 nan 8.270 nan 0.000 0.405 222 G N 2.902 111.731 108.800 0.049 0.000 2.377 222 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.250 222 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.250 222 G C -0.243 174.692 174.900 0.058 0.000 1.039 222 G CA 0.509 45.634 45.100 0.042 0.000 0.625 222 G HN 0.580 nan 8.290 nan 0.000 0.526 223 K N 1.861 122.316 120.400 0.092 0.000 2.098 223 K HA 0.531 4.851 4.320 -0.001 0.000 0.257 223 K C 1.019 177.670 176.600 0.085 0.000 0.999 223 K CA 0.309 56.658 56.287 0.103 0.000 0.924 223 K CB 0.624 33.227 32.500 0.170 0.000 1.028 223 K HN 0.564 nan 8.250 nan 0.000 0.466 224 T N -2.004 112.588 114.554 0.063 0.000 2.754 224 T HA 0.220 4.570 4.350 -0.001 0.000 0.286 224 T C 1.695 176.411 174.700 0.025 0.000 0.997 224 T CA -0.639 61.486 62.100 0.041 0.000 0.982 224 T CB 0.349 69.243 68.868 0.044 0.000 1.027 224 T HN 0.428 nan 8.240 nan 0.000 0.529 225 L N -0.441 120.772 121.223 -0.017 0.000 2.217 225 L HA 0.070 4.410 4.340 -0.001 0.000 0.211 225 L C 3.116 180.016 176.870 0.051 0.000 1.107 225 L CA 0.939 55.719 54.840 -0.098 0.000 0.783 225 L CB -0.540 41.306 42.059 -0.355 0.000 0.919 225 L HN 0.736 nan 8.230 nan 0.000 0.442 226 R N 0.685 121.283 120.500 0.164 0.000 2.062 226 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 226 R C 2.119 178.441 176.300 0.035 0.000 1.128 226 R CA 1.253 57.448 56.100 0.157 0.000 0.960 226 R CB 0.011 30.367 30.300 0.094 0.000 0.855 226 R HN 0.341 nan 8.270 nan 0.000 0.432 227 E N 0.335 120.554 120.200 0.031 0.000 2.085 227 E HA -0.305 4.045 4.350 -0.001 0.000 0.194 227 E C 2.014 178.609 176.600 -0.010 0.000 0.994 227 E CA 1.542 57.957 56.400 0.025 0.000 0.801 227 E CB -0.071 29.661 29.700 0.053 0.000 0.743 227 E HN 0.446 nan 8.360 nan 0.000 0.453 228 Q N 0.796 120.559 119.800 -0.061 0.000 1.948 228 Q HA -0.248 4.092 4.340 -0.001 0.000 0.205 228 Q C 2.267 178.097 176.000 -0.284 0.000 0.992 228 Q CA 1.891 57.523 55.803 -0.286 0.000 0.849 228 Q CB -0.293 28.244 28.738 -0.335 0.000 0.918 228 Q HN 0.234 nan 8.270 nan 0.000 0.421 229 A N 0.826 123.541 122.820 -0.175 0.000 1.929 229 A HA -0.357 3.963 4.320 -0.001 0.000 0.221 229 A C 1.819 179.454 177.584 0.084 0.000 1.211 229 A CA 2.335 54.320 52.037 -0.087 0.000 0.657 229 A CB -0.989 17.873 19.000 -0.231 0.000 0.827 229 A HN 0.709 nan 8.150 nan 0.000 0.462 230 E N -0.510 119.697 120.200 0.012 0.000 2.031 230 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 230 E C 2.338 178.954 176.600 0.027 0.000 0.994 230 E CA 0.997 57.415 56.400 0.031 0.000 0.800 230 E CB -0.378 29.329 29.700 0.013 0.000 0.752 230 E HN 0.643 nan 8.360 nan 0.000 0.447 231 A N 1.621 124.442 122.820 0.002 0.000 2.024 231 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 231 A C 1.966 179.560 177.584 0.016 0.000 1.164 231 A CA 1.101 53.162 52.037 0.040 0.000 0.643 231 A CB -0.282 18.781 19.000 0.106 0.000 0.806 231 A HN 0.027 nan 8.150 nan 0.000 0.451 232 R N -1.341 119.116 120.500 -0.071 0.000 2.299 232 R HA 0.106 4.446 4.340 -0.001 0.000 0.197 232 R C 1.276 177.552 176.300 -0.039 0.000 0.971 232 R CA 0.790 56.853 56.100 -0.063 0.000 1.030 232 R CB -0.623 29.642 30.300 -0.058 0.000 0.932 232 R HN 0.903 nan 8.270 nan 0.000 0.477 233 G N 0.590 109.392 108.800 0.004 0.000 2.131 233 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.223 233 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.223 233 G C -0.376 174.480 174.900 -0.073 0.000 0.990 233 G CA -0.298 44.777 45.100 -0.043 0.000 0.671 233 G HN 0.274 nan 8.290 nan 0.000 0.521 234 Y N 1.067 121.328 120.300 -0.065 0.000 2.304 234 Y HA 0.464 5.014 4.550 -0.001 0.000 0.327 234 Y C 1.272 177.130 175.900 -0.069 0.000 1.209 234 Y CA -0.057 58.003 58.100 -0.067 0.000 1.299 234 Y CB 0.771 39.184 38.460 -0.078 0.000 1.249 234 Y HN 0.363 nan 8.280 nan 0.000 0.519 235 Q N 3.200 123.057 119.800 0.096 0.000 2.303 235 Q HA 0.451 4.791 4.340 -0.001 0.000 0.257 235 Q C -1.555 174.442 176.000 -0.005 0.000 0.941 235 Q CA -0.875 54.943 55.803 0.025 0.000 0.931 235 Q CB 1.064 29.803 28.738 0.002 0.000 1.215 235 Q HN 0.355 nan 8.270 nan 0.000 0.437 236 L N 3.427 124.623 121.223 -0.046 0.000 2.264 236 L HA 0.406 4.746 4.340 -0.001 0.000 0.289 236 L C -0.347 176.453 176.870 -0.115 0.000 1.044 236 L CA -0.617 54.150 54.840 -0.123 0.000 0.807 236 L CB 1.560 43.530 42.059 -0.148 0.000 1.192 236 L HN 0.551 nan 8.230 nan 0.000 0.425 237 V N 0.052 119.869 119.914 -0.161 0.000 2.540 237 V HA 0.754 4.874 4.120 -0.001 0.000 0.302 237 V C 0.356 176.321 176.094 -0.216 0.000 1.035 237 V CA -0.290 61.949 62.300 -0.101 0.000 0.873 237 V CB 1.597 33.422 31.823 0.003 0.000 0.992 237 V HN 0.737 nan 8.190 nan 0.000 0.428 238 S N 1.230 116.878 115.700 -0.086 0.000 2.603 238 S HA 0.387 4.857 4.470 -0.001 0.000 0.232 238 S C -0.006 174.723 174.600 0.215 0.000 1.016 238 S CA 0.198 58.344 58.200 -0.090 0.000 0.976 238 S CB -0.533 62.612 63.200 -0.090 0.000 0.921 238 S HN 1.124 nan 8.310 nan 0.000 0.516 239 D N -0.841 119.761 120.400 0.337 0.000 2.677 239 D HA 0.693 5.333 4.640 -0.001 0.000 0.298 239 D C 0.866 177.260 176.300 0.157 0.000 1.250 239 D CA -0.424 53.745 54.000 0.282 0.000 0.888 239 D CB 0.623 41.491 40.800 0.114 0.000 1.397 239 D HN -0.081 nan 8.370 nan 0.000 0.461 240 A N 0.152 122.957 122.820 -0.025 0.000 1.902 240 A HA 0.124 4.444 4.320 -0.001 0.000 0.217 240 A C 2.197 179.765 177.584 -0.027 0.000 1.181 240 A CA 2.561 54.541 52.037 -0.095 0.000 0.623 240 A CB -1.464 17.460 19.000 -0.126 0.000 0.818 240 A HN 0.746 nan 8.150 nan 0.000 0.443 241 A N 0.488 123.306 122.820 -0.003 0.000 1.851 241 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 241 A C 2.543 180.136 177.584 0.015 0.000 1.195 241 A CA 2.718 54.756 52.037 0.001 0.000 0.622 241 A CB -1.223 17.780 19.000 0.004 0.000 0.831 241 A HN 1.010 nan 8.150 nan 0.000 0.444 242 S N -0.125 115.597 115.700 0.037 0.000 2.383 242 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 242 S C 1.827 176.461 174.600 0.058 0.000 1.030 242 S CA 1.477 59.702 58.200 0.042 0.000 1.002 242 S CB -0.731 62.497 63.200 0.047 0.000 0.829 242 S HN 0.525 nan 8.310 nan 0.000 0.467 243 L N 2.416 123.698 121.223 0.098 0.000 2.017 243 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 243 L C 1.570 178.458 176.870 0.030 0.000 1.073 243 L CA 1.898 56.804 54.840 0.110 0.000 0.745 243 L CB -1.287 40.826 42.059 0.091 0.000 0.894 243 L HN 0.225 nan 8.230 nan 0.000 0.432 244 N N -1.575 117.125 118.700 0.000 0.000 2.398 244 N HA -0.003 4.736 4.740 -0.001 0.000 0.188 244 N C 1.408 176.911 175.510 -0.012 0.000 1.122 244 N CA 0.613 53.653 53.050 -0.017 0.000 0.866 244 N CB 0.203 38.671 38.487 -0.032 0.000 0.970 244 N HN 0.249 nan 8.380 nan 0.000 0.462 245 S N -0.367 115.332 115.700 -0.002 0.000 2.527 245 S HA 0.084 4.554 4.470 -0.001 0.000 0.222 245 S C 0.459 175.055 174.600 -0.005 0.000 0.985 245 S CA -0.024 58.174 58.200 -0.003 0.000 0.921 245 S CB 0.315 63.515 63.200 0.001 0.000 0.772 245 S HN 0.014 nan 8.310 nan 0.000 0.529 246 V N 3.253 123.165 119.914 -0.004 0.000 2.458 246 V HA -0.008 4.112 4.120 -0.001 0.000 0.287 246 V C 1.345 177.428 176.094 -0.017 0.000 1.009 246 V CA 0.653 62.948 62.300 -0.009 0.000 1.091 246 V CB 0.446 32.266 31.823 -0.005 0.000 0.960 246 V HN 0.375 nan 8.190 nan 0.000 0.476 247 T N 3.322 117.866 114.554 -0.017 0.000 2.852 247 T HA 0.052 4.402 4.350 -0.001 0.000 0.256 247 T C 0.729 175.415 174.700 -0.024 0.000 1.038 247 T CA 0.861 62.950 62.100 -0.019 0.000 1.141 247 T CB 0.161 69.020 68.868 -0.014 0.000 0.869 247 T HN 0.625 nan 8.240 nan 0.000 0.439 248 E N -0.465 119.721 120.200 -0.024 0.000 2.416 248 E HA 0.725 5.075 4.350 -0.001 0.000 0.273 248 E C -1.713 174.868 176.600 -0.031 0.000 0.935 248 E CA -0.846 55.538 56.400 -0.028 0.000 0.784 248 E CB 2.402 32.089 29.700 -0.022 0.000 1.301 248 E HN 0.172 nan 8.360 nan 0.000 0.454 249 A N 2.341 125.140 122.820 -0.036 0.000 2.429 249 A HA 0.681 5.001 4.320 -0.001 0.000 0.289 249 A C -0.899 176.661 177.584 -0.039 0.000 1.043 249 A CA -0.656 51.358 52.037 -0.038 0.000 0.722 249 A CB 0.605 19.581 19.000 -0.040 0.000 1.243 249 A HN 0.673 nan 8.150 nan 0.000 0.415 250 N N 0.805 119.478 118.700 -0.045 0.000 3.526 250 N HA 0.212 4.952 4.740 -0.001 0.000 0.328 250 N C 0.138 175.609 175.510 -0.065 0.000 1.601 250 N CA -0.566 52.459 53.050 -0.041 0.000 0.834 250 N CB 0.202 38.672 38.487 -0.028 0.000 1.983 250 N HN 0.169 nan 8.380 nan 0.000 0.579 251 Q N -0.554 119.215 119.800 -0.053 0.000 2.369 251 Q HA 0.033 4.373 4.340 -0.001 0.000 0.206 251 Q C 0.957 176.899 176.000 -0.096 0.000 0.963 251 Q CA 1.427 57.187 55.803 -0.072 0.000 0.894 251 Q CB -0.160 28.555 28.738 -0.038 0.000 0.965 251 Q HN 0.592 nan 8.270 nan 0.000 0.475 252 Q N 0.567 120.321 119.800 -0.077 0.000 2.061 252 Q HA 0.010 4.350 4.340 -0.001 0.000 0.195 252 Q C 0.123 176.062 176.000 -0.102 0.000 0.967 252 Q CA 1.074 56.833 55.803 -0.073 0.000 0.829 252 Q CB 0.398 29.109 28.738 -0.044 0.000 0.900 252 Q HN 0.119 nan 8.270 nan 0.000 0.450 253 K N 1.377 121.720 120.400 -0.095 0.000 2.606 253 K HA 0.334 4.653 4.320 -0.001 0.000 0.196 253 K C -2.642 173.891 176.600 -0.111 0.000 1.048 253 K CA -1.625 54.603 56.287 -0.098 0.000 1.017 253 K CB 1.416 33.884 32.500 -0.054 0.000 1.413 253 K HN 0.049 nan 8.250 nan 0.000 0.568 254 P HA -0.014 nan 4.420 nan 0.000 0.271 254 P C -0.531 176.768 177.300 -0.001 0.000 1.216 254 P CA -0.512 62.486 63.100 -0.170 0.000 0.771 254 P CB 0.883 32.322 31.700 -0.435 0.000 0.864 255 L N 4.476 125.723 121.223 0.040 0.000 2.292 255 L HA 0.368 4.707 4.340 -0.001 0.000 0.284 255 L C -0.434 176.486 176.870 0.082 0.000 1.065 255 L CA -0.457 54.415 54.840 0.053 0.000 0.806 255 L CB 0.660 42.725 42.059 0.010 0.000 1.175 255 L HN 0.215 nan 8.230 nan 0.000 0.431 256 L N 5.150 126.377 121.223 0.007 0.000 2.388 256 L HA 0.639 4.979 4.340 -0.001 0.000 0.267 256 L C -0.150 176.540 176.870 -0.300 0.000 0.995 256 L CA -0.167 54.589 54.840 -0.141 0.000 0.864 256 L CB 1.093 43.003 42.059 -0.248 0.000 1.216 256 L HN 0.605 nan 8.230 nan 0.000 0.430 257 G N 5.878 114.468 108.800 -0.350 0.000 2.404 257 G HA2 0.537 4.497 3.960 -0.001 0.000 0.316 257 G HA3 0.537 4.497 3.960 -0.001 0.000 0.316 257 G C -0.829 173.446 174.900 -1.042 0.000 1.074 257 G CA -0.359 44.287 45.100 -0.756 0.000 0.989 257 G HN 0.524 nan 8.290 nan 0.000 0.430 258 L N 3.192 123.786 121.223 -1.048 0.000 2.335 258 L HA 0.337 4.677 4.340 -0.001 0.000 0.268 258 L C -0.371 176.110 176.870 -0.648 0.000 1.037 258 L CA -0.665 53.742 54.840 -0.721 0.000 0.895 258 L CB 0.699 42.412 42.059 -0.578 0.000 1.266 258 L HN 0.514 nan 8.230 nan 0.000 0.439 259 F N 1.914 121.811 119.950 -0.089 0.000 2.798 259 F HA 0.627 5.154 4.527 -0.000 0.000 0.291 259 F C 0.902 176.676 175.800 -0.044 0.000 1.174 259 F CA -0.498 57.465 58.000 -0.062 0.000 1.392 259 F CB 0.169 39.136 39.000 -0.054 0.000 0.966 259 F HN 0.452 nan 8.300 nan 0.000 0.509 260 A N -0.695 122.156 122.820 0.052 0.000 2.574 260 A HA 0.257 4.576 4.320 -0.001 0.000 0.298 260 A C -0.162 177.431 177.584 0.015 0.000 0.987 260 A CA -0.823 51.241 52.037 0.045 0.000 0.678 260 A CB -0.146 18.894 19.000 0.067 0.000 1.296 260 A HN 0.043 nan 8.150 nan 0.000 0.420 261 D N -0.085 120.329 120.400 0.023 0.000 2.264 261 D HA 0.269 4.909 4.640 -0.001 0.000 0.208 261 D C 1.250 177.578 176.300 0.047 0.000 0.966 261 D CA 2.896 56.912 54.000 0.028 0.000 0.864 261 D CB 0.302 41.120 40.800 0.030 0.000 0.933 261 D HN 0.883 nan 8.370 nan 0.000 0.499 262 G N -1.380 107.450 108.800 0.050 0.000 3.354 262 G HA2 0.145 4.104 3.960 -0.001 0.000 0.174 262 G HA3 0.145 4.104 3.960 -0.001 0.000 0.174 262 G C -0.657 174.277 174.900 0.057 0.000 1.140 262 G CA -0.610 44.530 45.100 0.066 0.000 0.897 262 G HN -0.046 nan 8.290 nan 0.000 0.685 263 N N 1.063 119.798 118.700 0.059 0.000 2.530 263 N HA 0.277 5.017 4.740 -0.001 0.000 0.273 263 N C 0.130 175.668 175.510 0.048 0.000 1.173 263 N CA 0.045 53.127 53.050 0.053 0.000 0.967 263 N CB 1.213 39.732 38.487 0.053 0.000 1.109 263 N HN 0.297 nan 8.380 nan 0.000 0.453 264 M N 2.369 121.998 119.600 0.048 0.000 2.252 264 M HA 0.098 4.578 4.480 -0.001 0.000 0.333 264 M C -1.678 174.638 176.300 0.026 0.000 1.111 264 M CA -0.973 54.353 55.300 0.043 0.000 1.140 264 M CB -0.035 32.589 32.600 0.040 0.000 1.538 264 M HN 0.265 nan 8.290 nan 0.000 0.448 265 P HA 0.030 nan 4.420 nan 0.000 0.266 265 P C -0.577 176.730 177.300 0.011 0.000 1.195 265 P CA -0.156 62.957 63.100 0.021 0.000 0.768 265 P CB 0.403 32.117 31.700 0.023 0.000 0.838 266 V N 4.327 124.252 119.914 0.018 0.000 2.963 266 V HA 0.010 4.129 4.120 -0.001 0.000 0.306 266 V C 2.355 178.465 176.094 0.027 0.000 1.077 266 V CA 0.170 62.476 62.300 0.009 0.000 1.124 266 V CB 0.372 32.208 31.823 0.022 0.000 0.987 266 V HN 0.657 nan 8.190 nan 0.000 0.487 267 R N 2.209 122.700 120.500 -0.015 0.000 2.119 267 R HA -0.029 4.311 4.340 -0.001 0.000 0.222 267 R C -0.410 176.069 176.300 0.298 0.000 1.088 267 R CA 0.890 57.000 56.100 0.017 0.000 0.984 267 R CB 0.249 30.426 30.300 -0.204 0.000 0.884 267 R HN 0.617 nan 8.270 nan 0.000 0.447 268 W N 0.466 121.768 121.300 0.003 0.000 2.739 268 W HA 0.345 5.005 4.660 -0.001 0.000 0.331 268 W C -0.978 175.542 176.519 0.000 0.000 1.049 268 W CA -1.525 55.825 57.345 0.008 0.000 1.234 268 W CB 0.819 30.285 29.460 0.011 0.000 1.404 268 W HN -0.162 nan 8.180 nan 0.000 0.477 269 L N 2.438 123.775 121.223 0.190 0.000 2.395 269 L HA 0.830 5.170 4.340 -0.001 0.000 0.269 269 L C 0.724 177.636 176.870 0.070 0.000 1.133 269 L CA 0.095 54.994 54.840 0.099 0.000 0.812 269 L CB 0.711 42.803 42.059 0.056 0.000 1.125 269 L HN 0.533 nan 8.230 nan 0.000 0.452 270 G N 2.645 111.477 108.800 0.052 0.000 2.579 270 G HA2 0.568 4.528 3.960 -0.001 0.000 0.292 270 G HA3 0.568 4.528 3.960 -0.001 0.000 0.292 270 G C -3.197 171.718 174.900 0.025 0.000 1.484 270 G CA -0.668 44.452 45.100 0.032 0.000 0.813 270 G HN 0.365 nan 8.290 nan 0.000 0.515 271 P HA 0.378 nan 4.420 nan 0.000 0.278 271 P C -0.015 177.293 177.300 0.014 0.000 1.266 271 P CA -0.515 62.595 63.100 0.018 0.000 0.807 271 P CB 0.919 32.631 31.700 0.020 0.000 1.094 272 K N 0.187 120.591 120.400 0.007 0.000 2.117 272 K HA 0.576 4.896 4.320 -0.001 0.000 0.240 272 K C -0.067 176.540 176.600 0.011 0.000 1.031 272 K CA -0.563 55.717 56.287 -0.012 0.000 0.909 272 K CB 0.403 32.890 32.500 -0.021 0.000 1.097 272 K HN 0.514 nan 8.250 nan 0.000 0.492 273 A N 0.853 123.672 122.820 -0.002 0.000 2.322 273 A HA 0.379 4.699 4.320 -0.001 0.000 0.269 273 A C -0.390 177.236 177.584 0.071 0.000 1.094 273 A CA -0.010 52.070 52.037 0.071 0.000 0.807 273 A CB 0.885 19.969 19.000 0.139 0.000 1.047 273 A HN 0.606 nan 8.150 nan 0.000 0.487 274 T N 0.144 114.758 114.554 0.099 0.000 2.906 274 T HA 0.420 4.769 4.350 -0.001 0.000 0.295 274 T C -1.200 173.586 174.700 0.143 0.000 1.075 274 T CA -0.146 62.019 62.100 0.108 0.000 1.005 274 T CB 0.930 69.847 68.868 0.082 0.000 1.136 274 T HN 0.505 nan 8.240 nan 0.000 0.498 275 Y N 3.423 123.740 120.300 0.028 0.000 2.605 275 Y HA 0.169 4.718 4.550 -0.000 0.000 0.336 275 Y C 0.716 176.652 175.900 0.059 0.000 1.111 275 Y CA 0.247 58.335 58.100 -0.021 0.000 1.422 275 Y CB -0.520 37.883 38.460 -0.096 0.000 1.193 275 Y HN 0.807 nan 8.280 nan 0.000 0.526 276 H N 2.491 121.269 119.070 -0.487 0.000 2.880 276 H HA -0.155 4.400 4.556 -0.000 0.000 0.304 276 H C 1.245 176.465 175.328 -0.179 0.000 1.259 276 H CA 0.389 56.180 56.048 -0.429 0.000 1.153 276 H CB -1.349 28.021 29.762 -0.654 0.000 1.395 276 H HN 0.893 nan 8.280 nan 0.000 0.420 277 G N 0.630 109.449 108.800 0.031 0.000 2.396 277 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.214 277 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.214 277 G C 1.602 176.514 174.900 0.020 0.000 1.166 277 G CA 0.452 45.573 45.100 0.036 0.000 0.793 277 G HN 0.599 nan 8.290 nan 0.000 0.533 278 N N 1.426 120.135 118.700 0.016 0.000 2.573 278 N HA -0.052 4.688 4.740 -0.001 0.000 0.187 278 N C 1.920 177.417 175.510 -0.021 0.000 1.107 278 N CA 1.366 54.419 53.050 0.005 0.000 0.918 278 N CB -0.191 38.301 38.487 0.008 0.000 0.966 278 N HN 0.643 nan 8.380 nan 0.000 0.448 279 I N -3.107 117.436 120.570 -0.045 0.000 3.812 279 I HA 0.212 4.381 4.170 -0.001 0.000 0.292 279 I C 0.222 176.309 176.117 -0.051 0.000 1.206 279 I CA 0.150 61.408 61.300 -0.070 0.000 1.370 279 I CB 0.006 37.919 38.000 -0.146 0.000 1.328 279 I HN -0.285 nan 8.210 nan 0.000 0.453 280 D N 2.020 122.397 120.400 -0.039 0.000 2.328 280 D HA 0.215 4.855 4.640 -0.001 0.000 0.226 280 D C -0.147 176.154 176.300 0.002 0.000 1.066 280 D CA 0.631 54.622 54.000 -0.015 0.000 0.861 280 D CB 0.440 41.240 40.800 0.000 0.000 0.912 280 D HN 0.358 nan 8.370 nan 0.000 0.521 281 K N 0.181 120.583 120.400 0.003 0.000 2.556 281 K HA 0.357 4.677 4.320 -0.001 0.000 0.274 281 K C -2.588 174.018 176.600 0.009 0.000 0.966 281 K CA -1.360 54.933 56.287 0.011 0.000 0.865 281 K CB 2.781 35.293 32.500 0.020 0.000 1.444 281 K HN -0.212 nan 8.250 nan 0.000 0.433 282 P HA 0.236 nan 4.420 nan 0.000 0.276 282 P C -0.942 176.369 177.300 0.019 0.000 1.252 282 P CA -0.580 62.527 63.100 0.011 0.000 0.802 282 P CB 0.836 32.541 31.700 0.009 0.000 1.035 283 A N 1.278 124.111 122.820 0.021 0.000 2.483 283 A HA 0.289 4.609 4.320 -0.001 0.000 0.238 283 A C 0.249 177.855 177.584 0.037 0.000 1.070 283 A CA -0.157 51.900 52.037 0.034 0.000 0.770 283 A CB -0.319 18.702 19.000 0.036 0.000 1.008 283 A HN 0.359 nan 8.150 nan 0.000 0.497 284 V N 1.561 121.506 119.914 0.052 0.000 2.612 284 V HA 0.576 4.696 4.120 -0.001 0.000 0.301 284 V C 0.282 176.426 176.094 0.083 0.000 1.046 284 V CA -0.268 62.061 62.300 0.048 0.000 0.946 284 V CB 1.870 33.715 31.823 0.036 0.000 1.003 284 V HN 0.912 nan 8.190 nan 0.000 0.459 285 T N 2.327 116.916 114.554 0.058 0.000 2.963 285 T HA 0.254 4.604 4.350 -0.001 0.000 0.328 285 T C -0.157 174.546 174.700 0.005 0.000 1.048 285 T CA -0.373 61.778 62.100 0.084 0.000 1.033 285 T CB 0.456 69.337 68.868 0.021 0.000 1.010 285 T HN 0.776 nan 8.240 nan 0.000 0.469 286 c N 2.442 121.037 118.600 -0.008 0.000 2.674 286 c HA 0.429 4.999 4.570 -0.001 0.000 0.405 286 c C 1.364 175.257 174.090 -0.329 0.000 1.285 286 c CA -0.191 56.033 56.329 -0.175 0.000 1.845 286 c CB -0.443 41.909 42.510 -0.263 0.000 2.689 286 c HN 0.831 nan 8.230 nan 0.000 0.643 287 T N 2.055 116.439 114.554 -0.284 0.000 2.903 287 T HA 0.488 4.838 4.350 -0.001 0.000 0.299 287 T C -2.822 171.756 174.700 -0.204 0.000 1.093 287 T CA -0.936 61.005 62.100 -0.265 0.000 1.002 287 T CB 1.599 70.396 68.868 -0.118 0.000 1.127 287 T HN 0.367 nan 8.240 nan 0.000 0.488 288 P HA 0.125 nan 4.420 nan 0.000 0.263 288 P C -0.800 176.562 177.300 0.104 0.000 1.195 288 P CA -0.112 63.039 63.100 0.085 0.000 0.762 288 P CB 0.177 31.921 31.700 0.073 0.000 0.799 289 N N 5.432 124.232 118.700 0.167 0.000 2.431 289 N HA 0.074 4.814 4.740 -0.001 0.000 0.265 289 N C -1.720 173.835 175.510 0.075 0.000 1.184 289 N CA -1.781 51.332 53.050 0.104 0.000 0.943 289 N CB 0.136 38.687 38.487 0.107 0.000 1.080 289 N HN 0.183 nan 8.380 nan 0.000 0.477 290 P HA -0.117 nan 4.420 nan 0.000 0.229 290 P C 0.339 177.658 177.300 0.032 0.000 1.150 290 P CA 1.127 64.248 63.100 0.036 0.000 0.765 290 P CB 0.179 31.895 31.700 0.026 0.000 0.783 291 Q N -0.773 119.048 119.800 0.035 0.000 2.408 291 Q HA 0.022 4.362 4.340 -0.001 0.000 0.205 291 Q C 2.072 178.087 176.000 0.026 0.000 0.919 291 Q CA 0.207 56.027 55.803 0.029 0.000 0.932 291 Q CB -0.215 28.540 28.738 0.029 0.000 1.058 291 Q HN 0.454 nan 8.270 nan 0.000 0.517 292 R N 1.254 121.774 120.500 0.033 0.000 2.134 292 R HA -0.164 4.176 4.340 -0.001 0.000 0.248 292 R C 0.471 176.772 176.300 0.003 0.000 1.143 292 R CA 1.207 57.320 56.100 0.022 0.000 0.957 292 R CB -0.648 29.675 30.300 0.039 0.000 0.867 292 R HN 0.083 nan 8.270 nan 0.000 0.441 293 N N -0.538 118.166 118.700 0.007 0.000 5.558 293 N HA -0.176 4.564 4.740 -0.001 0.000 0.377 293 N C -0.721 174.779 175.510 -0.016 0.000 1.295 293 N CA 1.051 54.099 53.050 -0.002 0.000 2.509 293 N CB -0.655 37.830 38.487 -0.004 0.000 0.579 293 N HN 0.399 nan 8.380 nan 0.000 0.690 294 D N -0.608 119.783 120.400 -0.014 0.000 2.366 294 D HA 0.143 4.783 4.640 -0.001 0.000 0.205 294 D C 1.575 177.857 176.300 -0.030 0.000 1.022 294 D CA 1.257 55.245 54.000 -0.021 0.000 0.868 294 D CB 0.230 41.023 40.800 -0.011 0.000 0.953 294 D HN 0.469 nan 8.370 nan 0.000 0.514 295 S N -1.065 114.621 115.700 -0.023 0.000 2.503 295 S HA 0.131 4.601 4.470 -0.001 0.000 0.215 295 S C 0.570 175.145 174.600 -0.041 0.000 1.003 295 S CA -0.388 57.800 58.200 -0.019 0.000 0.910 295 S CB 0.374 63.576 63.200 0.003 0.000 0.790 295 S HN -0.072 nan 8.310 nan 0.000 0.514 296 V N 5.080 124.958 119.914 -0.060 0.000 2.370 296 V HA 0.429 4.549 4.120 -0.001 0.000 0.279 296 V C -2.290 173.687 176.094 -0.195 0.000 1.029 296 V CA -2.246 59.988 62.300 -0.110 0.000 0.870 296 V CB 1.075 32.864 31.823 -0.057 0.000 0.984 296 V HN 0.268 nan 8.190 nan 0.000 0.451 297 P HA 0.152 nan 4.420 nan 0.000 0.271 297 P C 0.043 177.180 177.300 -0.273 0.000 1.216 297 P CA 0.081 62.952 63.100 -0.382 0.000 0.776 297 P CB 0.698 31.987 31.700 -0.685 0.000 0.881 298 T N 0.023 114.464 114.554 -0.189 0.000 2.824 298 T HA 0.147 4.497 4.350 -0.001 0.000 0.277 298 T C 1.284 175.899 174.700 -0.142 0.000 0.975 298 T CA -0.768 61.248 62.100 -0.139 0.000 0.966 298 T CB 0.413 69.221 68.868 -0.102 0.000 1.054 298 T HN 0.153 nan 8.240 nan 0.000 0.533 299 L N 1.247 122.399 121.223 -0.117 0.000 1.989 299 L HA 0.071 4.411 4.340 -0.001 0.000 0.211 299 L C 2.726 179.533 176.870 -0.104 0.000 1.071 299 L CA 2.467 57.242 54.840 -0.107 0.000 0.749 299 L CB -1.526 40.469 42.059 -0.106 0.000 0.890 299 L HN 0.926 nan 8.230 nan 0.000 0.431 300 A N -1.726 121.035 122.820 -0.099 0.000 2.121 300 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 300 A C 2.127 179.657 177.584 -0.091 0.000 1.154 300 A CA 1.437 53.422 52.037 -0.087 0.000 0.679 300 A CB -0.414 18.541 19.000 -0.075 0.000 0.795 300 A HN 0.694 nan 8.150 nan 0.000 0.458 301 Q N -1.102 118.633 119.800 -0.107 0.000 2.061 301 Q HA 0.029 4.369 4.340 -0.001 0.000 0.195 301 Q C 2.160 178.083 176.000 -0.128 0.000 0.967 301 Q CA 1.248 56.981 55.803 -0.117 0.000 0.829 301 Q CB -0.199 28.456 28.738 -0.137 0.000 0.900 301 Q HN 0.683 nan 8.270 nan 0.000 0.450 302 M N 0.044 119.557 119.600 -0.146 0.000 2.086 302 M HA -0.164 4.316 4.480 -0.001 0.000 0.261 302 M C 2.198 178.437 176.300 -0.102 0.000 1.067 302 M CA 1.449 56.677 55.300 -0.121 0.000 1.116 302 M CB -0.438 32.100 32.600 -0.102 0.000 1.348 302 M HN 0.198 nan 8.290 nan 0.000 0.407 303 T N 0.069 114.562 114.554 -0.102 0.000 2.684 303 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 303 T C 1.548 176.171 174.700 -0.128 0.000 1.036 303 T CA 1.702 63.739 62.100 -0.105 0.000 1.148 303 T CB -0.481 68.335 68.868 -0.087 0.000 0.863 303 T HN 0.454 nan 8.240 nan 0.000 0.436 304 D N 0.557 120.888 120.400 -0.116 0.000 2.097 304 D HA -0.122 4.518 4.640 -0.001 0.000 0.195 304 D C 2.246 178.455 176.300 -0.153 0.000 0.989 304 D CA 1.217 55.144 54.000 -0.122 0.000 0.827 304 D CB -0.019 40.726 40.800 -0.090 0.000 0.966 304 D HN 0.123 nan 8.370 nan 0.000 0.456 305 K N 0.965 121.286 120.400 -0.132 0.000 2.009 305 K HA -0.084 4.236 4.320 -0.001 0.000 0.210 305 K C 1.998 178.497 176.600 -0.169 0.000 1.049 305 K CA 1.723 57.934 56.287 -0.126 0.000 0.929 305 K CB -0.827 31.618 32.500 -0.091 0.000 0.714 305 K HN 0.087 nan 8.250 nan 0.000 0.440 306 A N 0.624 123.337 122.820 -0.179 0.000 1.948 306 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 306 A C 2.231 179.571 177.584 -0.407 0.000 1.177 306 A CA 1.951 53.844 52.037 -0.240 0.000 0.636 306 A CB -0.787 18.089 19.000 -0.207 0.000 0.815 306 A HN 0.388 nan 8.150 nan 0.000 0.449 307 I N -0.946 119.362 120.570 -0.436 0.000 2.353 307 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 307 I C 2.515 178.314 176.117 -0.530 0.000 1.119 307 I CA 1.514 62.421 61.300 -0.655 0.000 1.417 307 I CB -0.424 37.186 38.000 -0.650 0.000 1.078 307 I HN 0.548 nan 8.210 nan 0.000 0.421 308 E N 1.732 121.728 120.200 -0.339 0.000 2.077 308 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 308 E C 2.310 178.797 176.600 -0.188 0.000 0.989 308 E CA 1.242 57.508 56.400 -0.224 0.000 0.800 308 E CB 0.048 29.658 29.700 -0.149 0.000 0.746 308 E HN 0.471 nan 8.360 nan 0.000 0.452 309 L N 0.115 121.218 121.223 -0.200 0.000 2.209 309 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 309 L C 2.188 178.954 176.870 -0.172 0.000 1.094 309 L CA 0.121 54.869 54.840 -0.152 0.000 0.790 309 L CB -0.062 41.922 42.059 -0.125 0.000 0.932 309 L HN 0.203 nan 8.230 nan 0.000 0.447 310 L N -0.485 120.553 121.223 -0.309 0.000 2.341 310 L HA -0.032 4.308 4.340 -0.001 0.000 0.214 310 L C 2.603 179.383 176.870 -0.151 0.000 1.115 310 L CA 1.357 55.994 54.840 -0.339 0.000 0.820 310 L CB -0.871 40.723 42.059 -0.776 0.000 0.944 310 L HN 0.270 nan 8.230 nan 0.000 0.452 311 S N -1.737 113.870 115.700 -0.155 0.000 2.603 311 S HA -0.055 4.414 4.470 -0.001 0.000 0.229 311 S C 1.681 176.341 174.600 0.101 0.000 0.972 311 S CA 0.207 58.466 58.200 0.100 0.000 0.935 311 S CB -0.206 63.005 63.200 0.019 0.000 0.769 311 S HN 0.299 nan 8.310 nan 0.000 0.536 312 K N 2.130 122.554 120.400 0.039 0.000 2.116 312 K HA 0.082 4.402 4.320 -0.001 0.000 0.203 312 K C 0.757 177.397 176.600 0.066 0.000 1.052 312 K CA 0.181 56.492 56.287 0.039 0.000 0.952 312 K CB -0.876 31.629 32.500 0.008 0.000 0.729 312 K HN 0.431 nan 8.250 nan 0.000 0.446 313 N N 3.576 122.327 118.700 0.086 0.000 2.412 313 N HA -0.090 4.650 4.740 -0.001 0.000 0.279 313 N C 0.839 176.419 175.510 0.116 0.000 1.287 313 N CA 0.250 53.360 53.050 0.100 0.000 0.948 313 N CB 0.625 39.188 38.487 0.127 0.000 1.255 313 N HN 0.253 nan 8.380 nan 0.000 0.485 314 E N 3.157 123.406 120.200 0.082 0.000 2.267 314 E HA -0.188 4.162 4.350 -0.001 0.000 0.197 314 E C 0.505 177.145 176.600 0.068 0.000 0.998 314 E CA 0.766 57.210 56.400 0.073 0.000 0.830 314 E CB 0.098 29.829 29.700 0.052 0.000 0.751 314 E HN 0.406 nan 8.360 nan 0.000 0.491 315 K N 0.834 121.275 120.400 0.069 0.000 2.228 315 K HA 0.117 4.437 4.320 -0.001 0.000 0.202 315 K C 1.111 177.746 176.600 0.057 0.000 1.051 315 K CA 0.979 57.299 56.287 0.055 0.000 0.960 315 K CB 0.554 33.086 32.500 0.052 0.000 0.743 315 K HN 0.314 nan 8.250 nan 0.000 0.458 316 G N 0.751 109.608 108.800 0.095 0.000 2.343 316 G HA2 0.124 4.084 3.960 -0.001 0.000 0.465 316 G HA3 0.124 4.084 3.960 -0.001 0.000 0.465 316 G C -1.455 173.557 174.900 0.185 0.000 1.282 316 G CA -0.608 44.536 45.100 0.074 0.000 0.996 316 G HN 0.118 nan 8.290 nan 0.000 0.521 317 F N -1.906 118.108 119.950 0.106 0.000 2.668 317 F HA 0.858 5.384 4.527 -0.001 0.000 0.309 317 F C -1.428 174.470 175.800 0.162 0.000 1.117 317 F CA -2.338 55.732 58.000 0.116 0.000 0.951 317 F CB 1.567 40.608 39.000 0.068 0.000 1.323 317 F HN 0.960 nan 8.300 nan 0.000 0.451 318 F N 4.537 124.704 119.950 0.362 0.000 2.477 318 F HA 0.807 5.333 4.527 -0.001 0.000 0.335 318 F C -2.055 173.936 175.800 0.319 0.000 1.130 318 F CA -1.196 56.957 58.000 0.256 0.000 0.948 318 F CB 1.637 40.718 39.000 0.135 0.000 1.154 318 F HN 0.751 nan 8.300 nan 0.000 0.439 319 L N 5.886 126.778 121.223 -0.551 0.000 2.408 319 L HA 0.549 4.889 4.340 -0.001 0.000 0.268 319 L C -1.577 174.916 176.870 -0.628 0.000 0.986 319 L CA -0.281 54.288 54.840 -0.453 0.000 0.820 319 L CB 2.106 44.112 42.059 -0.088 0.000 1.303 319 L HN 0.770 nan 8.230 nan 0.000 0.411 320 Q N 3.192 122.756 119.800 -0.394 0.000 2.340 320 Q HA 0.758 5.098 4.340 -0.001 0.000 0.268 320 Q C -1.936 174.024 176.000 -0.067 0.000 1.031 320 Q CA -0.791 54.907 55.803 -0.175 0.000 0.804 320 Q CB 2.197 30.968 28.738 0.055 0.000 1.286 320 Q HN 0.645 nan 8.270 nan 0.000 0.448 321 V N 3.622 123.504 119.914 -0.054 0.000 2.483 321 V HA 0.393 4.513 4.120 -0.001 0.000 0.297 321 V C -0.701 175.378 176.094 -0.026 0.000 1.027 321 V CA -0.703 61.572 62.300 -0.042 0.000 0.855 321 V CB 1.649 33.433 31.823 -0.064 0.000 0.995 321 V HN 0.759 nan 8.190 nan 0.000 0.424 322 E N 3.218 123.417 120.200 -0.002 0.000 2.165 322 E HA 0.505 4.854 4.350 -0.001 0.000 0.266 322 E C 0.072 176.663 176.600 -0.015 0.000 0.889 322 E CA -0.573 55.832 56.400 0.008 0.000 0.756 322 E CB 1.961 31.700 29.700 0.064 0.000 1.131 322 E HN 0.852 nan 8.360 nan 0.000 0.411 323 G N 3.165 111.940 108.800 -0.042 0.000 2.530 323 G HA2 0.331 4.291 3.960 -0.001 0.000 0.313 323 G HA3 0.331 4.291 3.960 -0.001 0.000 0.313 323 G C 0.702 175.585 174.900 -0.028 0.000 0.971 323 G CA 0.287 45.351 45.100 -0.059 0.000 1.237 323 G HN 0.565 nan 8.290 nan 0.000 0.446 324 A N 2.495 125.313 122.820 -0.003 0.000 1.897 324 A HA 0.040 4.360 4.320 -0.001 0.000 0.215 324 A C 2.458 180.066 177.584 0.040 0.000 1.181 324 A CA 1.708 53.764 52.037 0.030 0.000 0.620 324 A CB -0.121 18.904 19.000 0.042 0.000 0.821 324 A HN 0.512 nan 8.150 nan 0.000 0.443 325 S N -0.320 115.389 115.700 0.014 0.000 2.561 325 S HA 0.103 4.573 4.470 -0.001 0.000 0.225 325 S C 1.545 176.148 174.600 0.006 0.000 0.977 325 S CA 0.204 58.417 58.200 0.022 0.000 0.926 325 S CB -0.497 62.708 63.200 0.008 0.000 0.769 325 S HN 0.518 nan 8.310 nan 0.000 0.533 326 I N 1.688 122.246 120.570 -0.020 0.000 2.151 326 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 326 I C 2.517 178.622 176.117 -0.021 0.000 1.080 326 I CA 1.586 62.860 61.300 -0.043 0.000 1.339 326 I CB -0.306 37.656 38.000 -0.063 0.000 1.039 326 I HN 0.380 nan 8.210 nan 0.000 0.409 327 D N 1.199 121.636 120.400 0.061 0.000 2.123 327 D HA -0.171 4.468 4.640 -0.001 0.000 0.200 327 D C 1.998 178.460 176.300 0.270 0.000 0.976 327 D CA 1.103 55.217 54.000 0.189 0.000 0.831 327 D CB 0.149 41.150 40.800 0.335 0.000 0.974 327 D HN 0.334 nan 8.370 nan 0.000 0.469 328 K N -0.222 120.311 120.400 0.222 0.000 2.209 328 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 328 K C 2.032 178.703 176.600 0.119 0.000 1.048 328 K CA 0.754 57.166 56.287 0.209 0.000 0.940 328 K CB 0.111 32.684 32.500 0.121 0.000 0.729 328 K HN 0.180 nan 8.250 nan 0.000 0.451 329 Q N 0.280 120.098 119.800 0.030 0.000 2.408 329 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 329 Q C 1.126 177.058 176.000 -0.114 0.000 0.919 329 Q CA 0.679 56.464 55.803 -0.029 0.000 0.932 329 Q CB 0.421 29.144 28.738 -0.025 0.000 1.058 329 Q HN 0.291 nan 8.270 nan 0.000 0.517 330 D N -0.090 120.191 120.400 -0.199 0.000 2.183 330 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 330 D C 1.505 177.574 176.300 -0.385 0.000 0.962 330 D CA 0.677 54.444 54.000 -0.388 0.000 0.849 330 D CB 0.439 40.667 40.800 -0.953 0.000 0.978 330 D HN 0.295 nan 8.370 nan 0.000 0.488 331 H N 0.120 119.113 119.070 -0.129 0.000 2.395 331 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 331 H C 1.787 177.068 175.328 -0.078 0.000 1.070 331 H CA 1.164 57.243 56.048 0.051 0.000 1.356 331 H CB 0.077 29.923 29.762 0.140 0.000 1.401 331 H HN 0.100 nan 8.280 nan 0.000 0.524 332 A N 0.893 123.717 122.820 0.006 0.000 2.216 332 A HA 0.219 4.538 4.320 -0.001 0.000 0.214 332 A C 1.672 179.121 177.584 -0.225 0.000 1.160 332 A CA 0.921 52.915 52.037 -0.072 0.000 0.725 332 A CB -0.486 18.492 19.000 -0.037 0.000 0.784 332 A HN 0.455 nan 8.150 nan 0.000 0.472 333 A N -0.539 121.978 122.820 -0.504 0.000 2.745 333 A HA -0.198 4.121 4.320 -0.001 0.000 0.296 333 A C 0.242 177.533 177.584 -0.489 0.000 1.500 333 A CA 0.993 52.450 52.037 -0.966 0.000 0.766 333 A CB -2.271 16.358 19.000 -0.619 0.000 1.030 333 A HN 0.652 nan 8.150 nan 0.000 0.489 334 N N -0.690 117.835 118.700 -0.291 0.000 2.682 334 N HA 0.395 5.135 4.740 -0.001 0.000 0.252 334 N C -2.049 173.454 175.510 -0.012 0.000 1.081 334 N CA -1.626 51.370 53.050 -0.090 0.000 0.844 334 N CB 1.347 39.802 38.487 -0.053 0.000 1.167 334 N HN 0.029 nan 8.380 nan 0.000 0.523 335 P HA -0.074 nan 4.420 nan 0.000 0.216 335 P C 1.350 178.672 177.300 0.036 0.000 1.153 335 P CA 1.000 64.173 63.100 0.121 0.000 0.858 335 P CB 0.415 32.187 31.700 0.120 0.000 0.789 336 c N -1.072 117.544 118.600 0.027 0.000 2.413 336 c HA -0.060 4.510 4.570 -0.001 0.000 0.276 336 c C 2.955 177.139 174.090 0.158 0.000 1.248 336 c CA 1.732 58.110 56.329 0.082 0.000 1.742 336 c CB -1.992 40.564 42.510 0.077 0.000 2.017 336 c HN 0.318 nan 8.230 nan 0.000 0.481 337 G N -0.942 107.909 108.800 0.084 0.000 2.403 337 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 337 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 337 G C 1.541 176.430 174.900 -0.018 0.000 1.154 337 G CA 0.831 45.959 45.100 0.047 0.000 0.784 337 G HN 0.689 nan 8.290 nan 0.000 0.538 338 Q N -0.039 119.754 119.800 -0.012 0.000 2.061 338 Q HA -0.089 4.251 4.340 -0.001 0.000 0.204 338 Q C 2.467 178.424 176.000 -0.072 0.000 0.984 338 Q CA 1.369 57.152 55.803 -0.034 0.000 0.846 338 Q CB -0.239 28.505 28.738 0.010 0.000 0.902 338 Q HN 0.533 nan 8.270 nan 0.000 0.421 339 I N 0.364 120.900 120.570 -0.057 0.000 2.202 339 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 339 I C 2.420 178.330 176.117 -0.344 0.000 1.091 339 I CA 0.954 62.198 61.300 -0.093 0.000 1.368 339 I CB -0.723 37.283 38.000 0.010 0.000 1.058 339 I HN 0.409 nan 8.210 nan 0.000 0.410 340 G N 0.711 109.213 108.800 -0.498 0.000 2.476 340 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 340 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 340 G C 1.500 176.008 174.900 -0.654 0.000 1.164 340 G CA 0.725 45.155 45.100 -1.118 0.000 0.768 340 G HN 0.282 nan 8.290 nan 0.000 0.560 341 E N 0.490 120.473 120.200 -0.361 0.000 2.118 341 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 341 E C 2.783 179.220 176.600 -0.272 0.000 0.992 341 E CA 1.480 57.727 56.400 -0.256 0.000 0.804 341 E CB -0.906 28.701 29.700 -0.155 0.000 0.741 341 E HN 0.431 nan 8.360 nan 0.000 0.458 342 T N 0.749 115.131 114.554 -0.286 0.000 2.821 342 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 342 T C 2.166 176.595 174.700 -0.452 0.000 1.046 342 T CA 0.891 62.797 62.100 -0.325 0.000 1.139 342 T CB -0.212 68.497 68.868 -0.264 0.000 0.871 342 T HN -0.034 nan 8.240 nan 0.000 0.454 343 V N 1.966 121.627 119.914 -0.422 0.000 2.307 343 V HA -0.171 3.948 4.120 -0.001 0.000 0.245 343 V C 2.513 178.425 176.094 -0.303 0.000 1.045 343 V CA 1.944 64.032 62.300 -0.353 0.000 1.024 343 V CB -0.577 31.050 31.823 -0.327 0.000 0.651 343 V HN 0.440 nan 8.190 nan 0.000 0.449 344 D N -0.163 120.051 120.400 -0.311 0.000 2.104 344 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 344 D C 1.970 178.146 176.300 -0.206 0.000 0.994 344 D CA 1.456 55.319 54.000 -0.229 0.000 0.830 344 D CB -0.203 40.463 40.800 -0.224 0.000 0.959 344 D HN 0.274 nan 8.370 nan 0.000 0.452 345 L N 0.848 121.930 121.223 -0.236 0.000 2.012 345 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 345 L C 1.838 178.570 176.870 -0.231 0.000 1.073 345 L CA 2.449 57.160 54.840 -0.216 0.000 0.748 345 L CB -1.257 40.666 42.059 -0.226 0.000 0.891 345 L HN 0.101 nan 8.230 nan 0.000 0.431 346 D N -0.737 119.471 120.400 -0.321 0.000 2.133 346 D HA -0.293 4.347 4.640 -0.001 0.000 0.192 346 D C 1.958 178.151 176.300 -0.178 0.000 1.001 346 D CA 2.056 55.866 54.000 -0.317 0.000 0.844 346 D CB -0.116 40.403 40.800 -0.469 0.000 0.944 346 D HN 0.595 nan 8.370 nan 0.000 0.447 347 E N -0.465 119.649 120.200 -0.144 0.000 2.110 347 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 347 E C 2.163 178.709 176.600 -0.089 0.000 0.988 347 E CA 1.004 57.350 56.400 -0.091 0.000 0.804 347 E CB -0.203 29.451 29.700 -0.077 0.000 0.745 347 E HN 0.448 nan 8.360 nan 0.000 0.458 348 A N 0.630 123.386 122.820 -0.107 0.000 1.898 348 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 348 A C 2.447 179.983 177.584 -0.080 0.000 1.181 348 A CA 1.146 53.128 52.037 -0.091 0.000 0.620 348 A CB -0.557 18.383 19.000 -0.100 0.000 0.819 348 A HN 0.134 nan 8.150 nan 0.000 0.442 349 V N 0.311 120.164 119.914 -0.102 0.000 2.490 349 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 349 V C 2.569 178.618 176.094 -0.075 0.000 1.061 349 V CA 2.106 64.350 62.300 -0.093 0.000 1.064 349 V CB -1.049 30.697 31.823 -0.128 0.000 0.670 349 V HN 0.628 nan 8.190 nan 0.000 0.461 350 Q N -0.216 119.538 119.800 -0.076 0.000 2.016 350 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 350 Q C 2.567 178.550 176.000 -0.029 0.000 0.978 350 Q CA 1.204 56.972 55.803 -0.058 0.000 0.833 350 Q CB -0.304 28.406 28.738 -0.046 0.000 0.895 350 Q HN 0.542 nan 8.270 nan 0.000 0.427 351 R N 0.686 121.172 120.500 -0.022 0.000 2.096 351 R HA -0.152 4.187 4.340 -0.001 0.000 0.240 351 R C 2.248 178.580 176.300 0.054 0.000 1.139 351 R CA 1.384 57.486 56.100 0.005 0.000 0.952 351 R CB -0.900 29.387 30.300 -0.022 0.000 0.854 351 R HN 0.283 nan 8.270 nan 0.000 0.436 352 A N 1.555 124.400 122.820 0.042 0.000 1.851 352 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 352 A C 2.215 179.871 177.584 0.120 0.000 1.195 352 A CA 1.261 53.363 52.037 0.108 0.000 0.622 352 A CB -0.572 18.461 19.000 0.054 0.000 0.831 352 A HN 0.112 nan 8.150 nan 0.000 0.444 353 L N 0.157 121.384 121.223 0.007 0.000 2.079 353 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 353 L C 2.504 179.334 176.870 -0.067 0.000 1.081 353 L CA 1.764 56.547 54.840 -0.095 0.000 0.752 353 L CB -1.249 40.700 42.059 -0.183 0.000 0.896 353 L HN 0.437 nan 8.230 nan 0.000 0.433 354 E N -1.236 118.967 120.200 0.004 0.000 2.051 354 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 354 E C 2.142 178.793 176.600 0.084 0.000 0.991 354 E CA 1.258 57.675 56.400 0.028 0.000 0.799 354 E CB -0.543 29.186 29.700 0.047 0.000 0.748 354 E HN 0.435 nan 8.360 nan 0.000 0.449 355 F N 1.785 121.741 119.950 0.011 0.000 2.060 355 F HA -0.070 4.456 4.527 -0.001 0.000 0.295 355 F C 2.347 178.189 175.800 0.070 0.000 1.120 355 F CA 1.456 59.484 58.000 0.046 0.000 1.205 355 F CB -0.725 38.316 39.000 0.069 0.000 0.986 355 F HN -0.026 nan 8.300 nan 0.000 0.470 356 A N 0.580 123.258 122.820 -0.238 0.000 1.873 356 A HA -0.329 3.990 4.320 -0.001 0.000 0.218 356 A C 2.346 179.857 177.584 -0.123 0.000 1.193 356 A CA 2.354 54.228 52.037 -0.271 0.000 0.629 356 A CB -1.155 17.892 19.000 0.078 0.000 0.826 356 A HN 0.527 nan 8.150 nan 0.000 0.447 357 K N -0.339 120.052 120.400 -0.016 0.000 2.103 357 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 357 K C 2.178 178.767 176.600 -0.018 0.000 1.048 357 K CA 1.969 58.283 56.287 0.045 0.000 0.930 357 K CB -0.151 32.303 32.500 -0.075 0.000 0.716 357 K HN 0.507 nan 8.250 nan 0.000 0.444 358 K N 0.366 120.714 120.400 -0.086 0.000 2.076 358 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 358 K C 2.094 178.621 176.600 -0.122 0.000 1.051 358 K CA 1.132 57.377 56.287 -0.069 0.000 0.949 358 K CB 0.006 32.498 32.500 -0.013 0.000 0.726 358 K HN 0.097 nan 8.250 nan 0.000 0.443 359 E N 0.114 120.136 120.200 -0.298 0.000 2.150 359 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 359 E C 1.123 177.616 176.600 -0.178 0.000 0.985 359 E CA 1.430 57.653 56.400 -0.295 0.000 0.814 359 E CB 0.043 29.340 29.700 -0.671 0.000 0.752 359 E HN 0.595 nan 8.360 nan 0.000 0.466 360 G N 0.837 109.540 108.800 -0.162 0.000 2.234 360 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.260 360 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.260 360 G C 0.491 175.320 174.900 -0.118 0.000 0.987 360 G CA 0.479 45.516 45.100 -0.105 0.000 0.625 360 G HN 0.348 nan 8.290 nan 0.000 0.532 361 N N 0.967 119.585 118.700 -0.138 0.000 2.642 361 N HA 0.276 5.015 4.740 -0.001 0.000 0.308 361 N C -0.658 174.771 175.510 -0.134 0.000 1.914 361 N CA 0.245 53.226 53.050 -0.116 0.000 0.893 361 N CB 1.261 39.700 38.487 -0.081 0.000 1.322 361 N HN 0.276 nan 8.380 nan 0.000 0.490 362 T N 0.761 115.226 114.554 -0.147 0.000 2.916 362 T HA 0.504 4.854 4.350 -0.001 0.000 0.292 362 T C -0.988 173.665 174.700 -0.078 0.000 1.055 362 T CA -0.463 61.562 62.100 -0.126 0.000 1.009 362 T CB 2.339 71.122 68.868 -0.143 0.000 1.118 362 T HN 0.048 nan 8.240 nan 0.000 0.497 363 L N 2.790 123.991 121.223 -0.037 0.000 2.372 363 L HA 0.706 5.046 4.340 -0.001 0.000 0.274 363 L C -1.394 175.497 176.870 0.036 0.000 0.988 363 L CA -0.545 54.291 54.840 -0.007 0.000 0.833 363 L CB 1.159 43.221 42.059 0.005 0.000 1.236 363 L HN 0.449 nan 8.230 nan 0.000 0.410 364 V N 6.153 126.116 119.914 0.082 0.000 2.417 364 V HA 0.574 4.694 4.120 -0.001 0.000 0.291 364 V C 0.019 176.137 176.094 0.040 0.000 1.024 364 V CA -0.484 61.862 62.300 0.077 0.000 0.861 364 V CB 1.365 33.261 31.823 0.121 0.000 0.985 364 V HN 0.612 nan 8.190 nan 0.000 0.436 365 I N 4.383 124.945 120.570 -0.013 0.000 2.509 365 I HA 0.666 4.836 4.170 -0.001 0.000 0.293 365 I C -0.819 175.234 176.117 -0.106 0.000 1.020 365 I CA -0.969 60.295 61.300 -0.060 0.000 1.088 365 I CB 2.294 40.248 38.000 -0.078 0.000 1.267 365 I HN 0.286 nan 8.210 nan 0.000 0.430 366 V N 4.205 124.043 119.914 -0.127 0.000 2.483 366 V HA 0.737 4.857 4.120 -0.001 0.000 0.297 366 V C -0.193 175.784 176.094 -0.196 0.000 1.027 366 V CA -0.214 61.994 62.300 -0.153 0.000 0.855 366 V CB 1.770 33.517 31.823 -0.128 0.000 0.995 366 V HN 0.929 nan 8.190 nan 0.000 0.424 367 T N 2.786 117.201 114.554 -0.231 0.000 2.661 367 T HA 0.816 5.165 4.350 -0.001 0.000 0.305 367 T C -1.321 173.249 174.700 -0.217 0.000 1.441 367 T CA 0.422 62.368 62.100 -0.257 0.000 0.999 367 T CB 1.813 70.440 68.868 -0.402 0.000 1.650 367 T HN 1.128 nan 8.240 nan 0.000 0.489 368 A N 0.333 123.060 122.820 -0.156 0.000 2.387 368 A HA 0.713 5.032 4.320 -0.001 0.000 0.298 368 A C 0.536 178.088 177.584 -0.054 0.000 1.165 368 A CA 0.081 52.035 52.037 -0.138 0.000 0.814 368 A CB 1.062 19.974 19.000 -0.146 0.000 1.357 368 A HN 0.883 nan 8.150 nan 0.000 0.443 369 D N -0.800 119.509 120.400 -0.152 0.000 2.213 369 D HA 0.126 4.766 4.640 -0.001 0.000 0.205 369 D C 0.377 176.522 176.300 -0.258 0.000 0.961 369 D CA 1.778 55.775 54.000 -0.005 0.000 0.853 369 D CB -0.291 40.598 40.800 0.148 0.000 0.967 369 D HN 0.779 nan 8.370 nan 0.000 0.496 370 H N -2.635 116.277 119.070 -0.264 0.000 2.987 370 H HA 0.696 5.252 4.556 -0.001 0.000 0.316 370 H C -1.061 174.119 175.328 -0.247 0.000 1.380 370 H CA -0.906 54.772 56.048 -0.616 0.000 1.160 370 H CB 0.634 30.051 29.762 -0.575 0.000 1.865 370 H HN 0.077 nan 8.280 nan 0.000 0.521 371 A N 0.537 123.373 122.820 0.027 0.000 2.267 371 A HA 0.481 4.800 4.320 -0.001 0.000 0.271 371 A C -0.227 177.471 177.584 0.191 0.000 1.131 371 A CA 0.188 52.306 52.037 0.134 0.000 0.818 371 A CB 0.214 19.333 19.000 0.198 0.000 1.118 371 A HN 0.826 nan 8.150 nan 0.000 0.501 372 H N -2.710 116.425 119.070 0.109 0.000 4.181 372 H HA 0.629 5.184 4.556 -0.001 0.000 0.406 372 H C 1.195 176.581 175.328 0.097 0.000 1.526 372 H CA 0.353 56.467 56.048 0.110 0.000 1.012 372 H CB 1.102 30.899 29.762 0.059 0.000 1.221 372 H HN 0.602 nan 8.280 nan 0.000 0.765 373 A N 0.336 123.458 122.820 0.503 0.000 1.862 373 A HA 0.070 4.390 4.320 -0.001 0.000 0.211 373 A C 0.644 178.273 177.584 0.075 0.000 1.220 373 A CA 0.884 53.108 52.037 0.312 0.000 0.616 373 A CB -1.041 18.228 19.000 0.449 0.000 0.878 373 A HN 0.604 nan 8.150 nan 0.000 0.453 374 S N 0.353 116.007 115.700 -0.076 0.000 2.715 374 S HA 0.114 4.584 4.470 -0.001 0.000 0.318 374 S C -0.284 174.164 174.600 -0.253 0.000 1.242 374 S CA 0.250 58.155 58.200 -0.492 0.000 1.044 374 S CB -0.000 63.009 63.200 -0.318 0.000 0.760 374 S HN 0.521 nan 8.310 nan 0.000 0.501 375 Q N 1.729 121.349 119.800 -0.299 0.000 2.285 375 Q HA 0.460 4.800 4.340 -0.001 0.000 0.269 375 Q C -0.939 174.993 176.000 -0.113 0.000 1.030 375 Q CA -0.488 55.233 55.803 -0.136 0.000 0.788 375 Q CB 2.039 30.728 28.738 -0.081 0.000 1.266 375 Q HN 0.772 nan 8.270 nan 0.000 0.438 376 I N 3.766 124.302 120.570 -0.056 0.000 2.452 376 I HA 0.164 4.333 4.170 -0.001 0.000 0.287 376 I C 0.079 176.187 176.117 -0.015 0.000 1.079 376 I CA -0.221 61.063 61.300 -0.027 0.000 1.387 376 I CB 0.396 38.397 38.000 0.001 0.000 1.404 376 I HN 0.296 nan 8.210 nan 0.000 0.522 377 V N 3.516 123.423 119.914 -0.011 0.000 3.126 377 V HA 0.824 4.944 4.120 -0.001 0.000 0.314 377 V C 0.302 176.399 176.094 0.005 0.000 1.138 377 V CA -1.229 61.070 62.300 -0.001 0.000 1.034 377 V CB 1.344 33.166 31.823 -0.002 0.000 1.075 377 V HN 0.724 nan 8.190 nan 0.000 0.442 378 A N 1.015 123.839 122.820 0.006 0.000 2.492 378 A HA 0.476 4.796 4.320 -0.001 0.000 0.236 378 A C -1.331 176.256 177.584 0.005 0.000 1.078 378 A CA -0.205 51.836 52.037 0.006 0.000 0.773 378 A CB -0.616 18.387 19.000 0.004 0.000 1.023 378 A HN 0.845 nan 8.150 nan 0.000 0.504 379 P HA -0.114 nan 4.420 nan 0.000 0.217 379 P C 0.480 177.775 177.300 -0.009 0.000 1.150 379 P CA 1.505 64.606 63.100 0.001 0.000 0.832 379 P CB -0.014 31.687 31.700 0.002 0.000 0.787 380 D N -1.810 118.582 120.400 -0.013 0.000 2.352 380 D HA -0.003 4.636 4.640 -0.001 0.000 0.236 380 D C -0.255 176.028 176.300 -0.028 0.000 1.148 380 D CA 0.176 54.160 54.000 -0.026 0.000 0.844 380 D CB -0.792 39.994 40.800 -0.024 0.000 0.933 380 D HN 0.054 nan 8.370 nan 0.000 0.507 381 T N 1.386 115.932 114.554 -0.014 0.000 2.902 381 T HA 0.042 4.391 4.350 -0.001 0.000 0.301 381 T C 0.362 175.059 174.700 -0.005 0.000 1.012 381 T CA 0.154 62.254 62.100 -0.000 0.000 1.151 381 T CB 1.254 70.132 68.868 0.015 0.000 0.946 381 T HN 0.021 nan 8.240 nan 0.000 0.542 382 K N 2.546 122.955 120.400 0.014 0.000 2.473 382 K HA 0.573 4.893 4.320 -0.001 0.000 0.246 382 K C -0.533 176.163 176.600 0.160 0.000 1.011 382 K CA -0.398 55.917 56.287 0.046 0.000 0.984 382 K CB 1.310 33.802 32.500 -0.012 0.000 1.250 382 K HN 0.683 nan 8.250 nan 0.000 0.454 383 A N 3.021 125.962 122.820 0.202 0.000 2.330 383 A HA 0.590 4.909 4.320 -0.001 0.000 0.329 383 A C -1.880 175.846 177.584 0.237 0.000 1.135 383 A CA -1.275 50.869 52.037 0.178 0.000 0.817 383 A CB 0.753 19.827 19.000 0.124 0.000 1.269 383 A HN 0.415 nan 8.150 nan 0.000 0.469 384 P HA 0.058 nan 4.420 nan 0.000 0.227 384 P C 0.944 178.352 177.300 0.179 0.000 1.161 384 P CA 1.214 64.429 63.100 0.192 0.000 0.788 384 P CB 0.274 32.027 31.700 0.087 0.000 0.822 385 G N 0.512 109.417 108.800 0.176 0.000 2.666 385 G HA2 0.458 4.418 3.960 -0.001 0.000 0.207 385 G HA3 0.458 4.418 3.960 -0.001 0.000 0.207 385 G C -0.439 174.595 174.900 0.223 0.000 1.481 385 G CA -0.634 44.568 45.100 0.170 0.000 1.071 385 G HN 0.035 nan 8.290 nan 0.000 0.572 386 L N 0.955 122.311 121.223 0.223 0.000 2.292 386 L HA 0.507 4.847 4.340 -0.001 0.000 0.284 386 L C 0.099 177.126 176.870 0.261 0.000 1.065 386 L CA -0.493 54.488 54.840 0.235 0.000 0.806 386 L CB 1.468 43.652 42.059 0.208 0.000 1.175 386 L HN 0.645 nan 8.230 nan 0.000 0.431 387 T N 0.292 114.961 114.554 0.192 0.000 2.909 387 T HA 0.577 4.927 4.350 -0.001 0.000 0.299 387 T C -0.904 173.869 174.700 0.123 0.000 1.073 387 T CA -0.882 61.304 62.100 0.143 0.000 0.999 387 T CB 2.567 71.493 68.868 0.096 0.000 1.098 387 T HN 0.616 nan 8.240 nan 0.000 0.477 388 Q N 0.702 120.566 119.800 0.106 0.000 2.309 388 Q HA 0.662 5.002 4.340 -0.001 0.000 0.273 388 Q C -1.768 174.270 176.000 0.063 0.000 1.040 388 Q CA -0.963 54.892 55.803 0.086 0.000 0.834 388 Q CB 2.172 30.975 28.738 0.107 0.000 1.345 388 Q HN 1.136 nan 8.270 nan 0.000 0.414 389 A N 3.475 126.326 122.820 0.051 0.000 2.303 389 A HA 0.823 5.142 4.320 -0.001 0.000 0.317 389 A C -1.285 176.337 177.584 0.063 0.000 1.149 389 A CA -0.404 51.662 52.037 0.049 0.000 0.822 389 A CB 0.618 19.639 19.000 0.035 0.000 1.131 389 A HN 0.640 nan 8.150 nan 0.000 0.493 390 L N 1.062 122.337 121.223 0.087 0.000 2.424 390 L HA 0.368 4.708 4.340 -0.001 0.000 0.258 390 L C -0.467 176.503 176.870 0.167 0.000 0.995 390 L CA -0.430 54.495 54.840 0.141 0.000 0.821 390 L CB 2.472 44.627 42.059 0.160 0.000 1.383 390 L HN 0.780 nan 8.230 nan 0.000 0.410 391 N N 0.484 119.297 118.700 0.189 0.000 2.500 391 N HA 0.328 5.067 4.740 -0.001 0.000 0.236 391 N C -0.301 175.221 175.510 0.021 0.000 1.022 391 N CA -0.457 52.647 53.050 0.089 0.000 0.935 391 N CB 0.998 39.509 38.487 0.039 0.000 1.147 391 N HN 0.702 nan 8.380 nan 0.000 0.512 392 T N -1.345 113.205 114.554 -0.006 0.000 2.748 392 T HA 0.032 4.382 4.350 -0.001 0.000 0.304 392 T C 1.345 175.887 174.700 -0.264 0.000 1.041 392 T CA -0.359 61.643 62.100 -0.164 0.000 1.033 392 T CB 1.214 70.070 68.868 -0.019 0.000 0.995 392 T HN 0.420 nan 8.240 nan 0.000 0.536 393 K N 0.072 120.284 120.400 -0.314 0.000 2.103 393 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 393 K C 1.284 177.806 176.600 -0.130 0.000 1.048 393 K CA 1.745 57.898 56.287 -0.223 0.000 0.930 393 K CB -0.410 31.984 32.500 -0.177 0.000 0.716 393 K HN 0.595 nan 8.250 nan 0.000 0.444 394 D N 0.020 120.362 120.400 -0.097 0.000 2.411 394 D HA -0.058 4.582 4.640 -0.001 0.000 0.226 394 D C 0.901 177.169 176.300 -0.052 0.000 0.988 394 D CA 1.251 55.215 54.000 -0.060 0.000 0.938 394 D CB -0.205 40.571 40.800 -0.039 0.000 0.883 394 D HN 0.573 nan 8.370 nan 0.000 0.525 395 G N -0.077 108.684 108.800 -0.066 0.000 2.179 395 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.257 395 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.257 395 G C 0.400 175.282 174.900 -0.030 0.000 1.010 395 G CA 0.534 45.604 45.100 -0.050 0.000 0.736 395 G HN 0.674 nan 8.290 nan 0.000 0.513 396 A N -1.502 121.304 122.820 -0.024 0.000 2.344 396 A HA 0.923 5.243 4.320 -0.001 0.000 0.307 396 A C -0.264 177.327 177.584 0.011 0.000 1.151 396 A CA -0.289 51.744 52.037 -0.006 0.000 0.842 396 A CB 2.004 21.002 19.000 -0.004 0.000 1.350 396 A HN 1.114 nan 8.150 nan 0.000 0.459 397 V N 1.422 121.349 119.914 0.021 0.000 2.378 397 V HA 0.446 4.566 4.120 -0.001 0.000 0.288 397 V C -0.123 175.999 176.094 0.047 0.000 1.016 397 V CA -0.130 62.194 62.300 0.039 0.000 0.840 397 V CB 1.138 32.979 31.823 0.029 0.000 0.994 397 V HN 0.903 nan 8.190 nan 0.000 0.431 398 M N 6.018 125.662 119.600 0.074 0.000 2.363 398 M HA 0.719 5.198 4.480 -0.001 0.000 0.343 398 M C -1.516 174.819 176.300 0.060 0.000 1.165 398 M CA -0.339 55.003 55.300 0.070 0.000 1.046 398 M CB 1.775 34.436 32.600 0.101 0.000 1.648 398 M HN 0.409 nan 8.290 nan 0.000 0.452 399 V N 5.854 125.790 119.914 0.037 0.000 2.555 399 V HA 0.521 4.640 4.120 -0.001 0.000 0.302 399 V C -0.437 175.659 176.094 0.005 0.000 1.038 399 V CA -0.585 61.731 62.300 0.027 0.000 0.887 399 V CB 1.889 33.724 31.823 0.019 0.000 0.991 399 V HN 0.955 nan 8.190 nan 0.000 0.434 400 M N 3.289 122.887 119.600 -0.003 0.000 2.383 400 M HA 0.553 5.032 4.480 -0.001 0.000 0.325 400 M C -0.304 175.922 176.300 -0.123 0.000 1.092 400 M CA -0.110 55.141 55.300 -0.082 0.000 0.961 400 M CB 2.195 34.745 32.600 -0.085 0.000 1.672 400 M HN 0.664 nan 8.290 nan 0.000 0.438 401 S N 1.569 117.115 115.700 -0.256 0.000 2.638 401 S HA 0.780 5.250 4.470 -0.001 0.000 0.302 401 S C -1.901 172.377 174.600 -0.538 0.000 1.096 401 S CA -0.466 57.608 58.200 -0.210 0.000 0.953 401 S CB 1.047 64.210 63.200 -0.061 0.000 1.107 401 S HN 0.533 nan 8.310 nan 0.000 0.503 402 Y N 0.468 120.801 120.300 0.054 0.000 2.322 402 Y HA 0.518 5.068 4.550 -0.000 0.000 0.324 402 Y C 0.719 176.658 175.900 0.066 0.000 1.027 402 Y CA -0.742 57.392 58.100 0.057 0.000 1.179 402 Y CB 2.030 40.519 38.460 0.048 0.000 1.136 402 Y HN 0.804 nan 8.280 nan 0.000 0.449 403 G N 1.711 110.602 108.800 0.153 0.000 4.543 403 G HA2 0.041 4.000 3.960 -0.001 0.000 0.286 403 G HA3 0.041 4.000 3.960 -0.001 0.000 0.286 403 G C -0.083 174.881 174.900 0.106 0.000 1.112 403 G CA -0.497 44.676 45.100 0.122 0.000 0.870 403 G HN 0.567 nan 8.290 nan 0.000 0.540 404 N N -0.588 118.189 118.700 0.128 0.000 2.282 404 N HA 0.253 4.993 4.740 -0.001 0.000 0.240 404 N C -0.216 175.350 175.510 0.095 0.000 1.182 404 N CA -0.379 52.736 53.050 0.107 0.000 0.874 404 N CB 0.940 39.499 38.487 0.119 0.000 1.126 404 N HN 0.068 nan 8.380 nan 0.000 0.516 405 S N -0.710 115.043 115.700 0.089 0.000 2.602 405 S HA 0.178 4.647 4.470 -0.001 0.000 0.301 405 S C -0.646 173.985 174.600 0.052 0.000 1.091 405 S CA -0.573 57.667 58.200 0.068 0.000 0.895 405 S CB 0.581 63.829 63.200 0.080 0.000 1.090 405 S HN 0.168 nan 8.310 nan 0.000 0.449 406 E N 1.338 121.555 120.200 0.028 0.000 2.400 406 E HA 0.134 4.484 4.350 -0.001 0.000 0.195 406 E C 0.175 176.779 176.600 0.007 0.000 1.012 406 E CA 0.104 56.510 56.400 0.008 0.000 0.875 406 E CB 0.270 29.965 29.700 -0.009 0.000 0.859 406 E HN 0.496 nan 8.360 nan 0.000 0.498 407 E N 0.631 120.841 120.200 0.015 0.000 2.280 407 E HA 0.033 4.383 4.350 -0.001 0.000 0.264 407 E C 0.260 176.872 176.600 0.019 0.000 1.064 407 E CA -0.234 56.173 56.400 0.011 0.000 0.900 407 E CB 0.895 30.599 29.700 0.006 0.000 1.123 407 E HN -0.092 nan 8.360 nan 0.000 0.418 408 D N 0.243 120.648 120.400 0.010 0.000 5.591 408 D HA -0.248 4.392 4.640 -0.001 0.000 0.357 408 D C 0.078 176.394 176.300 0.028 0.000 1.674 408 D CA 2.164 56.170 54.000 0.010 0.000 1.017 408 D CB -0.168 40.631 40.800 -0.001 0.000 0.725 408 D HN 0.197 nan 8.370 nan 0.000 0.843 409 S N -1.220 114.513 115.700 0.055 0.000 2.715 409 S HA 0.462 4.931 4.470 -0.001 0.000 0.307 409 S C -0.795 173.903 174.600 0.163 0.000 1.119 409 S CA -1.005 57.267 58.200 0.120 0.000 0.937 409 S CB 2.045 65.344 63.200 0.165 0.000 1.150 409 S HN -0.006 nan 8.310 nan 0.000 0.521 410 Q N 1.797 121.735 119.800 0.230 0.000 2.290 410 Q HA 0.383 4.723 4.340 -0.001 0.000 0.259 410 Q C -0.266 175.915 176.000 0.303 0.000 0.941 410 Q CA -0.197 55.740 55.803 0.224 0.000 0.912 410 Q CB 1.111 29.973 28.738 0.205 0.000 1.244 410 Q HN 0.604 nan 8.270 nan 0.000 0.441 411 E N 1.320 121.638 120.200 0.198 0.000 2.391 411 E HA 0.101 4.450 4.350 -0.001 0.000 0.255 411 E C -0.284 176.296 176.600 -0.033 0.000 1.187 411 E CA -0.219 56.237 56.400 0.094 0.000 0.941 411 E CB 0.623 30.347 29.700 0.041 0.000 1.010 411 E HN 0.470 nan 8.360 nan 0.000 0.458 412 H N -0.424 118.452 119.070 -0.323 0.000 2.597 412 H HA 0.185 4.740 4.556 -0.001 0.000 0.370 412 H C 0.103 175.343 175.328 -0.146 0.000 1.281 412 H CA -0.422 55.319 56.048 -0.512 0.000 1.422 412 H CB 0.932 30.351 29.762 -0.571 0.000 1.524 412 H HN 0.441 nan 8.280 nan 0.000 0.607 413 T N -1.994 112.624 114.554 0.107 0.000 2.906 413 T HA 0.364 4.714 4.350 -0.001 0.000 0.295 413 T C 0.924 175.758 174.700 0.225 0.000 1.075 413 T CA -0.738 61.452 62.100 0.149 0.000 1.005 413 T CB 1.637 70.592 68.868 0.144 0.000 1.136 413 T HN 0.661 nan 8.240 nan 0.000 0.498 414 G N 0.221 109.173 108.800 0.253 0.000 3.314 414 G HA2 0.305 4.265 3.960 -0.001 0.000 0.238 414 G HA3 0.305 4.265 3.960 -0.001 0.000 0.238 414 G C 0.445 175.538 174.900 0.320 0.000 1.184 414 G CA -0.286 45.039 45.100 0.375 0.000 0.806 414 G HN 0.809 nan 8.290 nan 0.000 0.536 415 S N 0.243 116.104 115.700 0.268 0.000 2.585 415 S HA 0.265 4.735 4.470 -0.001 0.000 0.273 415 S C 0.816 175.550 174.600 0.223 0.000 1.339 415 S CA -0.593 57.720 58.200 0.188 0.000 1.028 415 S CB 0.510 63.800 63.200 0.150 0.000 0.906 415 S HN 0.603 nan 8.310 nan 0.000 0.528 416 Q N 2.654 122.517 119.800 0.105 0.000 2.373 416 Q HA 0.502 4.842 4.340 -0.001 0.000 0.255 416 Q C -0.371 175.740 176.000 0.184 0.000 0.980 416 Q CA -0.471 55.384 55.803 0.087 0.000 0.882 416 Q CB 0.311 29.088 28.738 0.064 0.000 1.249 416 Q HN 0.568 nan 8.270 nan 0.000 0.438 417 L N -1.947 119.425 121.223 0.249 0.000 2.322 417 L HA 0.641 4.981 4.340 -0.001 0.000 0.252 417 L C -0.359 176.566 176.870 0.092 0.000 1.055 417 L CA -1.509 53.440 54.840 0.182 0.000 0.849 417 L CB 1.494 43.675 42.059 0.203 0.000 1.446 417 L HN 0.697 nan 8.230 nan 0.000 0.416 418 R N 0.711 121.223 120.500 0.020 0.000 2.734 418 R HA 0.588 4.928 4.340 -0.001 0.000 0.266 418 R C -1.136 175.055 176.300 -0.181 0.000 1.044 418 R CA -0.081 55.987 56.100 -0.052 0.000 1.128 418 R CB 0.465 30.745 30.300 -0.033 0.000 1.010 418 R HN 0.850 nan 8.270 nan 0.000 0.461 419 I N 2.011 122.448 120.570 -0.221 0.000 2.680 419 I HA 0.501 4.671 4.170 -0.001 0.000 0.291 419 I C -1.784 174.230 176.117 -0.172 0.000 1.244 419 I CA -0.416 60.690 61.300 -0.323 0.000 1.042 419 I CB 2.002 39.647 38.000 -0.592 0.000 1.277 419 I HN 0.834 nan 8.210 nan 0.000 0.423 420 A N 5.347 128.085 122.820 -0.137 0.000 2.515 420 A HA 1.042 5.362 4.320 -0.001 0.000 0.296 420 A C -1.415 176.138 177.584 -0.050 0.000 1.094 420 A CA -0.077 51.920 52.037 -0.067 0.000 0.718 420 A CB 1.969 20.945 19.000 -0.041 0.000 1.307 420 A HN 1.226 nan 8.150 nan 0.000 0.408 421 A N -0.358 122.462 122.820 -0.001 0.000 2.599 421 A HA 0.770 5.090 4.320 -0.001 0.000 0.290 421 A C -1.835 175.814 177.584 0.107 0.000 1.101 421 A CA -0.358 51.698 52.037 0.032 0.000 0.674 421 A CB 1.048 20.051 19.000 0.005 0.000 1.277 421 A HN 2.090 nan 8.150 nan 0.000 0.419 422 Y N 0.151 120.434 120.300 -0.028 0.000 2.401 422 Y HA 0.590 5.140 4.550 -0.001 0.000 0.330 422 Y C 0.148 176.031 175.900 -0.029 0.000 1.071 422 Y CA 0.661 58.745 58.100 -0.025 0.000 1.049 422 Y CB 1.506 39.951 38.460 -0.024 0.000 1.239 422 Y HN 2.432 nan 8.280 nan 0.000 0.437 423 G N 4.511 112.895 108.800 -0.694 0.000 2.422 423 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.607 423 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.607 423 G C -3.190 171.542 174.900 -0.282 0.000 1.270 423 G CA -1.124 43.632 45.100 -0.574 0.000 0.992 423 G HN 0.533 nan 8.290 nan 0.000 0.499 424 P HA 0.208 nan 4.420 nan 0.000 0.260 424 P C 0.370 177.653 177.300 -0.029 0.000 1.172 424 P CA 1.189 64.197 63.100 -0.154 0.000 0.760 424 P CB -0.094 31.582 31.700 -0.040 0.000 0.773 425 H N 0.988 120.013 119.070 -0.076 0.000 3.641 425 H HA -0.235 4.321 4.556 -0.001 0.000 0.193 425 H C 1.310 176.613 175.328 -0.042 0.000 1.013 425 H CA 0.918 56.937 56.048 -0.048 0.000 1.212 425 H CB -1.824 27.918 29.762 -0.035 0.000 1.089 425 H HN 0.567 nan 8.280 nan 0.000 0.339 426 A N 1.047 123.866 122.820 -0.002 0.000 2.131 426 A HA 0.124 4.444 4.320 -0.001 0.000 0.220 426 A C 2.523 180.107 177.584 -0.000 0.000 1.158 426 A CA 1.684 53.716 52.037 -0.008 0.000 0.665 426 A CB -0.519 18.452 19.000 -0.049 0.000 0.795 426 A HN 0.599 nan 8.150 nan 0.000 0.460 427 A N 0.255 123.069 122.820 -0.011 0.000 2.178 427 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 427 A C 1.492 179.090 177.584 0.024 0.000 1.157 427 A CA 1.284 53.320 52.037 -0.003 0.000 0.689 427 A CB -0.475 18.513 19.000 -0.020 0.000 0.787 427 A HN 0.573 nan 8.150 nan 0.000 0.465 428 N N -0.025 118.702 118.700 0.045 0.000 2.383 428 N HA 0.001 4.740 4.740 -0.001 0.000 0.192 428 N C 1.302 176.847 175.510 0.058 0.000 1.141 428 N CA 1.187 54.274 53.050 0.061 0.000 0.851 428 N CB 0.612 39.150 38.487 0.086 0.000 0.976 428 N HN 0.583 nan 8.380 nan 0.000 0.465 429 V N -3.209 116.726 119.914 0.035 0.000 3.523 429 V HA 0.207 4.327 4.120 -0.001 0.000 0.255 429 V C 0.976 177.081 176.094 0.018 0.000 1.226 429 V CA -0.075 62.236 62.300 0.020 0.000 1.092 429 V CB -0.258 31.551 31.823 -0.024 0.000 0.817 429 V HN -0.211 nan 8.190 nan 0.000 0.458 430 V N 3.132 123.058 119.914 0.019 0.000 2.814 430 V HA 0.485 4.605 4.120 -0.001 0.000 0.307 430 V C 1.420 177.532 176.094 0.031 0.000 1.089 430 V CA 1.334 63.646 62.300 0.020 0.000 1.212 430 V CB -0.766 31.067 31.823 0.016 0.000 0.912 430 V HN 1.209 nan 8.190 nan 0.000 0.497 431 G N 3.310 112.128 108.800 0.030 0.000 2.593 431 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.237 431 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.237 431 G C -0.770 174.163 174.900 0.054 0.000 1.312 431 G CA 0.041 45.164 45.100 0.038 0.000 0.896 431 G HN 1.420 nan 8.290 nan 0.000 0.574 432 L N 1.572 122.832 121.223 0.062 0.000 2.264 432 L HA 0.760 5.100 4.340 -0.001 0.000 0.289 432 L C 1.012 177.943 176.870 0.102 0.000 1.044 432 L CA 1.039 55.929 54.840 0.084 0.000 0.807 432 L CB 1.277 43.379 42.059 0.072 0.000 1.192 432 L HN 1.513 nan 8.230 nan 0.000 0.425 433 T N 0.453 115.096 114.554 0.149 0.000 2.676 433 T HA 0.524 4.874 4.350 -0.001 0.000 0.269 433 T C -1.048 173.762 174.700 0.182 0.000 0.952 433 T CA -0.790 61.407 62.100 0.162 0.000 1.040 433 T CB 1.435 70.410 68.868 0.178 0.000 1.352 433 T HN 0.609 nan 8.240 nan 0.000 0.554 434 D N -0.680 119.810 120.400 0.151 0.000 2.738 434 D HA 0.208 4.847 4.640 -0.001 0.000 0.237 434 D C 0.652 176.927 176.300 -0.042 0.000 1.123 434 D CA -0.472 53.543 54.000 0.024 0.000 0.856 434 D CB 2.687 43.499 40.800 0.020 0.000 1.552 434 D HN 0.733 nan 8.370 nan 0.000 0.480 435 Q N 1.136 120.691 119.800 -0.408 0.000 2.268 435 Q HA -0.200 4.140 4.340 -0.001 0.000 0.210 435 Q C 1.472 177.509 176.000 0.063 0.000 0.988 435 Q CA 2.429 57.962 55.803 -0.450 0.000 0.883 435 Q CB 0.133 28.539 28.738 -0.553 0.000 0.911 435 Q HN 0.657 nan 8.270 nan 0.000 0.430 436 T N -2.433 112.160 114.554 0.065 0.000 2.942 436 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 436 T C 1.311 176.241 174.700 0.385 0.000 1.062 436 T CA 0.941 63.161 62.100 0.199 0.000 1.139 436 T CB -0.236 68.708 68.868 0.126 0.000 0.883 436 T HN 0.244 nan 8.240 nan 0.000 0.468 437 D N 1.393 121.971 120.400 0.296 0.000 2.149 437 D HA -0.119 4.520 4.640 -0.001 0.000 0.194 437 D C 2.055 178.570 176.300 0.359 0.000 1.001 437 D CA 1.283 55.473 54.000 0.317 0.000 0.849 437 D CB -0.254 40.670 40.800 0.207 0.000 0.939 437 D HN 0.258 nan 8.370 nan 0.000 0.449 438 L N 0.738 122.162 121.223 0.335 0.000 2.021 438 L HA -0.234 4.106 4.340 -0.001 0.000 0.215 438 L C 2.227 179.251 176.870 0.257 0.000 1.074 438 L CA 1.607 56.622 54.840 0.292 0.000 0.760 438 L CB -0.983 41.284 42.059 0.345 0.000 0.889 438 L HN 0.003 nan 8.230 nan 0.000 0.433 439 F N -0.842 119.222 119.950 0.190 0.000 2.120 439 F HA -0.319 4.208 4.527 -0.001 0.000 0.300 439 F C 2.019 177.757 175.800 -0.104 0.000 1.095 439 F CA 1.953 59.968 58.000 0.024 0.000 1.249 439 F CB -0.566 38.363 39.000 -0.118 0.000 0.995 439 F HN 0.204 nan 8.300 nan 0.000 0.480 440 Y N 0.103 120.400 120.300 -0.005 0.000 2.263 440 Y HA -0.138 4.412 4.550 -0.001 0.000 0.292 440 Y C 2.648 178.462 175.900 -0.143 0.000 1.130 440 Y CA 1.661 59.694 58.100 -0.111 0.000 1.179 440 Y CB -1.205 37.297 38.460 0.069 0.000 0.998 440 Y HN -0.014 nan 8.280 nan 0.000 0.532 441 T N 0.378 114.982 114.554 0.084 0.000 2.708 441 T HA -0.219 4.131 4.350 -0.001 0.000 0.266 441 T C 1.901 176.555 174.700 -0.077 0.000 1.037 441 T CA 1.844 63.959 62.100 0.024 0.000 1.146 441 T CB -0.338 68.575 68.868 0.075 0.000 0.865 441 T HN 0.301 nan 8.240 nan 0.000 0.435 442 M N 0.547 120.087 119.600 -0.100 0.000 2.175 442 M HA -0.023 4.457 4.480 -0.001 0.000 0.264 442 M C 2.467 178.621 176.300 -0.243 0.000 1.063 442 M CA 1.271 56.499 55.300 -0.121 0.000 1.119 442 M CB -0.440 32.128 32.600 -0.054 0.000 1.377 442 M HN 0.035 nan 8.290 nan 0.000 0.415 443 K N 1.135 121.286 120.400 -0.416 0.000 1.985 443 K HA -0.098 4.221 4.320 -0.001 0.000 0.210 443 K C 2.056 178.509 176.600 -0.245 0.000 1.047 443 K CA 1.797 57.826 56.287 -0.431 0.000 0.932 443 K CB -0.256 31.836 32.500 -0.680 0.000 0.716 443 K HN 0.294 nan 8.250 nan 0.000 0.439 444 A N 1.021 123.723 122.820 -0.196 0.000 1.933 444 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 444 A C 2.329 179.731 177.584 -0.303 0.000 1.175 444 A CA 1.984 53.913 52.037 -0.179 0.000 0.628 444 A CB -0.597 18.327 19.000 -0.126 0.000 0.814 444 A HN 0.440 nan 8.150 nan 0.000 0.444 445 A N -0.477 122.112 122.820 -0.385 0.000 1.865 445 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 445 A C 1.951 179.396 177.584 -0.232 0.000 1.191 445 A CA 1.849 53.596 52.037 -0.483 0.000 0.623 445 A CB -0.585 18.253 19.000 -0.270 0.000 0.826 445 A HN 0.411 nan 8.150 nan 0.000 0.444 446 L N -1.256 119.874 121.223 -0.155 0.000 2.275 446 L HA 0.112 4.452 4.340 -0.001 0.000 0.215 446 L C 1.850 178.672 176.870 -0.080 0.000 1.119 446 L CA 1.530 56.315 54.840 -0.091 0.000 0.790 446 L CB -1.117 40.896 42.059 -0.076 0.000 0.919 446 L HN 0.818 nan 8.230 nan 0.000 0.443 447 G N -1.108 107.631 108.800 -0.103 0.000 2.132 447 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.228 447 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.228 447 G C 0.025 174.893 174.900 -0.054 0.000 1.000 447 G CA -0.055 45.003 45.100 -0.069 0.000 0.693 447 G HN 0.162 nan 8.290 nan 0.000 0.515 448 L N -0.128 121.051 121.223 -0.074 0.000 2.416 448 L HA 0.680 5.020 4.340 -0.001 0.000 0.272 448 L C 0.833 177.682 176.870 -0.035 0.000 1.161 448 L CA 0.500 55.305 54.840 -0.058 0.000 0.845 448 L CB 0.782 42.786 42.059 -0.091 0.000 1.119 448 L HN 0.494 nan 8.230 nan 0.000 0.464 449 K N 0.000 120.393 120.400 -0.012 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.291 56.287 0.007 0.000 0.838 449 K CB 0.000 32.514 32.500 0.024 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543