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 3k5g_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP XXXXXXXASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.661 176.600 0.102 0.000 1.382 1 E CA 0.000 56.449 56.400 0.082 0.000 0.976 1 E CB 0.000 29.751 29.700 0.085 0.000 0.812 2 M N 1.096 120.749 119.600 0.087 0.000 2.367 2 M HA 0.183 4.665 4.480 0.003 0.000 0.256 2 M C 0.435 176.771 176.300 0.060 0.000 1.091 2 M CA 0.161 55.518 55.300 0.095 0.000 1.049 2 M CB 1.365 34.029 32.600 0.107 0.000 1.406 2 M HN -0.192 nan 8.290 nan 0.000 0.498 3 V N 2.674 122.612 119.914 0.039 0.000 2.694 3 V HA -0.123 3.999 4.120 0.003 0.000 0.306 3 V C 0.719 176.805 176.094 -0.014 0.000 1.054 3 V CA 1.119 63.425 62.300 0.009 0.000 1.161 3 V CB 0.258 32.079 31.823 -0.004 0.000 0.916 3 V HN 0.627 nan 8.190 nan 0.000 0.490 4 D N 2.840 123.228 120.400 -0.021 0.000 3.090 4 D HA -0.183 4.459 4.640 0.003 0.000 0.215 4 D C 0.932 177.199 176.300 -0.056 0.000 1.140 4 D CA 1.126 55.104 54.000 -0.037 0.000 0.937 4 D CB -1.001 39.773 40.800 -0.043 0.000 1.108 4 D HN 0.879 nan 8.370 nan 0.000 0.420 5 N N 0.283 118.963 118.700 -0.032 0.000 2.449 5 N HA 0.029 4.770 4.740 0.003 0.000 0.191 5 N C 0.374 175.878 175.510 -0.010 0.000 1.161 5 N CA 0.258 53.292 53.050 -0.025 0.000 0.863 5 N CB -0.082 38.441 38.487 0.059 0.000 0.980 5 N HN 0.412 nan 8.380 nan 0.000 0.458 6 L N 0.096 121.303 121.223 -0.028 0.000 2.334 6 L HA 0.582 4.924 4.340 0.003 0.000 0.273 6 L C 0.251 177.046 176.870 -0.124 0.000 1.013 6 L CA -0.913 53.895 54.840 -0.052 0.000 0.816 6 L CB 1.603 43.674 42.059 0.020 0.000 1.278 6 L HN -0.063 nan 8.230 nan 0.000 0.431 7 R N 0.880 121.145 120.500 -0.392 0.000 2.855 7 R HA 0.879 5.221 4.340 0.003 0.000 0.266 7 R C -0.651 175.165 176.300 -0.807 0.000 1.034 7 R CA -0.916 54.878 56.100 -0.510 0.000 0.944 7 R CB 2.178 32.175 30.300 -0.504 0.000 1.219 7 R HN 0.837 nan 8.270 nan 0.000 0.474 8 G N 0.421 108.937 108.800 -0.474 0.000 2.368 8 G HA2 0.310 4.272 3.960 0.003 0.000 0.293 8 G HA3 0.310 4.272 3.960 0.003 0.000 0.293 8 G C -1.652 173.168 174.900 -0.133 0.000 1.467 8 G CA -0.778 44.141 45.100 -0.303 0.000 0.804 8 G HN 0.209 nan 8.290 nan 0.000 0.535 9 K N 0.414 120.799 120.400 -0.026 0.000 2.164 9 K HA 0.599 4.920 4.320 0.003 0.000 0.258 9 K C 0.261 176.814 176.600 -0.079 0.000 0.951 9 K CA -0.593 55.677 56.287 -0.027 0.000 0.844 9 K CB 2.035 34.553 32.500 0.030 0.000 1.099 9 K HN 0.491 nan 8.250 nan 0.000 0.435 10 S N 0.681 116.347 115.700 -0.056 0.000 2.563 10 S HA 0.116 4.588 4.470 0.003 0.000 0.294 10 S C 1.203 175.800 174.600 -0.004 0.000 1.279 10 S CA 1.443 59.624 58.200 -0.032 0.000 1.069 10 S CB -0.412 62.799 63.200 0.018 0.000 0.828 10 S HN 0.871 nan 8.310 nan 0.000 0.497 11 G N 3.950 112.755 108.800 0.008 0.000 2.179 11 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 11 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 11 G C 0.321 175.248 174.900 0.045 0.000 0.977 11 G CA 0.657 45.779 45.100 0.036 0.000 0.641 11 G HN 0.741 nan 8.290 nan 0.000 0.533 12 Q N -0.320 119.504 119.800 0.041 0.000 2.135 12 Q HA 0.477 4.819 4.340 0.003 0.000 0.231 12 Q C 1.017 177.117 176.000 0.166 0.000 0.817 12 Q CA 0.201 56.087 55.803 0.138 0.000 1.073 12 Q CB 1.359 30.195 28.738 0.164 0.000 1.176 12 Q HN 1.664 nan 8.270 nan 0.000 0.478 13 G N 0.778 109.587 108.800 0.015 0.000 2.795 13 G HA2 -0.266 3.695 3.960 0.003 0.000 0.664 13 G HA3 -0.266 3.695 3.960 0.003 0.000 0.664 13 G C -1.291 173.535 174.900 -0.123 0.000 1.381 13 G CA -0.885 44.205 45.100 -0.017 0.000 0.853 13 G HN 0.171 nan 8.290 nan 0.000 0.545 14 Y N -0.080 120.173 120.300 -0.078 0.000 2.409 14 Y HA 0.674 5.226 4.550 0.002 0.000 0.343 14 Y C 0.490 176.332 175.900 -0.097 0.000 0.973 14 Y CA -0.522 57.512 58.100 -0.111 0.000 1.064 14 Y CB 2.004 40.396 38.460 -0.112 0.000 1.207 14 Y HN 0.820 nan 8.280 nan 0.000 0.452 15 Y N 0.268 120.611 120.300 0.071 0.000 2.524 15 Y HA 0.846 5.398 4.550 0.003 0.000 0.344 15 Y C -1.467 174.466 175.900 0.054 0.000 1.012 15 Y CA -1.725 56.387 58.100 0.021 0.000 1.068 15 Y CB 1.001 39.502 38.460 0.069 0.000 1.249 15 Y HN 0.436 nan 8.280 nan 0.000 0.468 16 V N 1.833 121.870 119.914 0.206 0.000 2.815 16 V HA 0.403 4.525 4.120 0.003 0.000 0.314 16 V C -0.650 175.562 176.094 0.197 0.000 1.064 16 V CA -0.883 61.502 62.300 0.141 0.000 0.952 16 V CB 1.791 33.636 31.823 0.037 0.000 1.020 16 V HN 0.993 nan 8.190 nan 0.000 0.439 17 E N 5.005 125.323 120.200 0.196 0.000 2.338 17 E HA 0.489 4.841 4.350 0.003 0.000 0.272 17 E C -0.832 175.810 176.600 0.069 0.000 1.029 17 E CA -0.248 56.249 56.400 0.162 0.000 0.872 17 E CB 0.887 30.704 29.700 0.196 0.000 1.015 17 E HN 0.682 nan 8.360 nan 0.000 0.417 18 M N 1.973 121.598 119.600 0.041 0.000 2.631 18 M HA 0.330 4.812 4.480 0.003 0.000 0.288 18 M C -0.687 175.619 176.300 0.010 0.000 1.260 18 M CA -1.005 54.290 55.300 -0.009 0.000 0.842 18 M CB 2.439 35.002 32.600 -0.062 0.000 1.743 18 M HN 0.568 nan 8.290 nan 0.000 0.461 19 T N -0.391 114.165 114.554 0.002 0.000 2.863 19 T HA 0.819 5.171 4.350 0.003 0.000 0.285 19 T C -0.682 174.027 174.700 0.016 0.000 1.009 19 T CA -0.782 61.325 62.100 0.011 0.000 0.989 19 T CB 1.589 70.464 68.868 0.011 0.000 1.004 19 T HN 0.682 nan 8.240 nan 0.000 0.455 20 V N -0.745 119.164 119.914 -0.008 0.000 2.656 20 V HA 0.986 5.108 4.120 0.003 0.000 0.307 20 V C 0.530 176.649 176.094 0.042 0.000 1.051 20 V CA 0.144 62.420 62.300 -0.040 0.000 0.893 20 V CB 0.525 32.163 31.823 -0.309 0.000 0.999 20 V HN 1.980 nan 8.190 nan 0.000 0.426 21 G N 3.194 112.054 108.800 0.101 0.000 2.728 21 G HA2 0.154 4.115 3.960 0.003 0.000 0.294 21 G HA3 0.154 4.115 3.960 0.003 0.000 0.294 21 G C -0.420 174.547 174.900 0.111 0.000 1.342 21 G CA -0.323 44.879 45.100 0.169 0.000 0.866 21 G HN 1.845 nan 8.290 nan 0.000 0.534 22 S N 2.119 117.884 115.700 0.107 0.000 2.736 22 S HA 0.692 5.164 4.470 0.003 0.000 0.285 22 S C -2.425 172.210 174.600 0.058 0.000 1.163 22 S CA -0.564 57.678 58.200 0.071 0.000 1.025 22 S CB 2.829 66.068 63.200 0.065 0.000 1.030 22 S HN 0.806 nan 8.310 nan 0.000 0.486 23 P HA 0.310 nan 4.420 nan 0.000 0.272 23 P C -2.910 174.415 177.300 0.042 0.000 1.230 23 P CA -1.668 61.453 63.100 0.034 0.000 0.788 23 P CB -0.842 30.871 31.700 0.021 0.000 0.949 24 P HA 0.064 nan 4.420 nan 0.000 0.261 24 P C -0.479 176.840 177.300 0.032 0.000 1.183 24 P CA 0.686 63.807 63.100 0.035 0.000 0.761 24 P CB 0.088 31.801 31.700 0.022 0.000 0.785 25 Q N 1.548 121.373 119.800 0.042 0.000 2.290 25 Q HA 0.320 4.662 4.340 0.003 0.000 0.259 25 Q C -0.218 175.795 176.000 0.021 0.000 0.941 25 Q CA -0.444 55.379 55.803 0.034 0.000 0.912 25 Q CB 1.075 29.856 28.738 0.071 0.000 1.244 25 Q HN 0.344 nan 8.270 nan 0.000 0.441 26 T N 3.802 118.366 114.554 0.016 0.000 2.817 26 T HA 0.515 4.866 4.350 0.003 0.000 0.293 26 T C -0.295 174.421 174.700 0.027 0.000 0.964 26 T CA -0.183 61.930 62.100 0.022 0.000 1.085 26 T CB 0.256 69.139 68.868 0.025 0.000 0.921 26 T HN 0.330 nan 8.240 nan 0.000 0.502 27 L N 3.261 124.507 121.223 0.038 0.000 2.434 27 L HA 0.479 4.820 4.340 0.003 0.000 0.260 27 L C -0.457 176.456 176.870 0.072 0.000 0.983 27 L CA -1.262 53.607 54.840 0.048 0.000 0.820 27 L CB 2.140 44.226 42.059 0.045 0.000 1.361 27 L HN 0.437 nan 8.230 nan 0.000 0.410 28 N N 2.915 121.650 118.700 0.059 0.000 2.472 28 N HA 0.494 5.236 4.740 0.003 0.000 0.277 28 N C -0.975 174.616 175.510 0.134 0.000 1.081 28 N CA -0.283 52.813 53.050 0.078 0.000 0.973 28 N CB 1.796 40.172 38.487 -0.184 0.000 1.105 28 N HN 0.312 nan 8.380 nan 0.000 0.470 29 I N 2.564 123.239 120.570 0.175 0.000 2.418 29 I HA 0.264 4.435 4.170 0.003 0.000 0.287 29 I C 0.327 176.479 176.117 0.058 0.000 1.008 29 I CA -0.728 60.651 61.300 0.132 0.000 1.104 29 I CB 1.591 39.649 38.000 0.096 0.000 1.264 29 I HN 0.310 nan 8.210 nan 0.000 0.438 30 L N 7.607 128.748 121.223 -0.138 0.000 2.453 30 L HA 0.202 4.544 4.340 0.003 0.000 0.272 30 L C 0.067 176.823 176.870 -0.190 0.000 1.182 30 L CA -0.287 54.361 54.840 -0.321 0.000 0.858 30 L CB 0.895 42.392 42.059 -0.937 0.000 1.120 30 L HN 0.508 nan 8.230 nan 0.000 0.474 31 V N 1.557 121.389 119.914 -0.136 0.000 2.385 31 V HA 0.442 4.564 4.120 0.003 0.000 0.269 31 V C -0.589 175.414 176.094 -0.151 0.000 1.043 31 V CA -0.557 61.650 62.300 -0.155 0.000 0.906 31 V CB 1.250 32.977 31.823 -0.160 0.000 0.995 31 V HN 0.799 nan 8.190 nan 0.000 0.467 32 D N 3.738 124.052 120.400 -0.143 0.000 2.389 32 D HA 0.305 4.947 4.640 0.003 0.000 0.256 32 D C 1.122 177.393 176.300 -0.049 0.000 1.239 32 D CA 0.230 54.180 54.000 -0.083 0.000 0.925 32 D CB 1.868 42.638 40.800 -0.050 0.000 1.145 32 D HN 0.796 nan 8.370 nan 0.000 0.542 33 T N -0.195 114.326 114.554 -0.055 0.000 3.160 33 T HA 0.108 4.460 4.350 0.003 0.000 0.257 33 T C 1.559 176.400 174.700 0.235 0.000 1.147 33 T CA 0.400 62.532 62.100 0.052 0.000 1.064 33 T CB 0.129 68.912 68.868 -0.143 0.000 0.949 33 T HN 0.300 nan 8.240 nan 0.000 0.526 34 G N 0.780 109.680 108.800 0.166 0.000 3.141 34 G HA2 0.441 4.403 3.960 0.003 0.000 0.218 34 G HA3 0.441 4.403 3.960 0.003 0.000 0.218 34 G C 0.331 175.374 174.900 0.237 0.000 1.170 34 G CA 0.137 45.373 45.100 0.227 0.000 0.769 34 G HN 0.800 nan 8.290 nan 0.000 0.546 35 S N -2.253 113.546 115.700 0.165 0.000 2.727 35 S HA 0.633 5.104 4.470 0.003 0.000 0.278 35 S C -0.070 174.581 174.600 0.084 0.000 1.186 35 S CA -0.095 58.189 58.200 0.139 0.000 0.836 35 S CB 1.578 64.968 63.200 0.316 0.000 1.186 35 S HN -0.049 nan 8.310 nan 0.000 0.499 36 S N -0.039 115.710 115.700 0.082 0.000 2.817 36 S HA 0.383 4.855 4.470 0.003 0.000 0.262 36 S C -0.539 174.146 174.600 0.142 0.000 1.051 36 S CA -0.406 57.837 58.200 0.073 0.000 1.185 36 S CB -0.258 62.952 63.200 0.017 0.000 1.152 36 S HN 0.668 nan 8.310 nan 0.000 0.653 37 N N 1.327 120.150 118.700 0.205 0.000 2.456 37 N HA 0.450 5.192 4.740 0.003 0.000 0.288 37 N C -1.229 174.495 175.510 0.357 0.000 1.059 37 N CA -0.373 52.848 53.050 0.284 0.000 0.946 37 N CB 0.931 39.633 38.487 0.358 0.000 1.150 37 N HN 0.288 nan 8.380 nan 0.000 0.479 38 F N 2.090 122.121 119.950 0.136 0.000 2.391 38 F HA 0.661 5.189 4.527 0.003 0.000 0.359 38 F C -0.454 175.351 175.800 0.009 0.000 1.122 38 F CA -0.703 57.330 58.000 0.056 0.000 1.120 38 F CB 0.411 39.434 39.000 0.038 0.000 1.142 38 F HN 0.442 nan 8.300 nan 0.000 0.483 39 A N 6.016 128.741 122.820 -0.158 0.000 2.486 39 A HA 0.725 5.046 4.320 0.003 0.000 0.300 39 A C -1.490 175.850 177.584 -0.407 0.000 1.048 39 A CA -0.534 51.210 52.037 -0.488 0.000 0.696 39 A CB 1.696 20.177 19.000 -0.866 0.000 1.278 39 A HN 0.992 nan 8.150 nan 0.000 0.405 40 V N -0.321 119.360 119.914 -0.389 0.000 2.841 40 V HA 0.913 5.035 4.120 0.003 0.000 0.310 40 V C 0.391 176.496 176.094 0.019 0.000 1.090 40 V CA -0.232 61.993 62.300 -0.124 0.000 0.930 40 V CB 1.237 32.933 31.823 -0.212 0.000 1.014 40 V HN 1.797 nan 8.190 nan 0.000 0.425 41 G N 2.023 110.943 108.800 0.201 0.000 2.265 41 G HA2 0.493 4.454 3.960 0.003 0.000 0.240 41 G HA3 0.493 4.454 3.960 0.003 0.000 0.240 41 G C 0.540 175.530 174.900 0.150 0.000 1.270 41 G CA 0.249 45.444 45.100 0.159 0.000 0.901 41 G HN 2.061 nan 8.290 nan 0.000 0.507 42 A N 1.444 124.318 122.820 0.089 0.000 2.605 42 A HA 0.783 5.104 4.320 0.003 0.000 0.292 42 A C 0.609 178.152 177.584 -0.068 0.000 1.055 42 A CA 0.746 52.867 52.037 0.139 0.000 0.969 42 A CB 0.130 19.181 19.000 0.085 0.000 1.236 42 A HN 1.962 nan 8.150 nan 0.000 0.534 43 A N 0.011 122.596 122.820 -0.392 0.000 2.604 43 A HA 0.764 5.086 4.320 0.003 0.000 0.295 43 A C -3.323 173.718 177.584 -0.907 0.000 1.067 43 A CA -1.390 50.238 52.037 -0.681 0.000 0.683 43 A CB 0.568 19.407 19.000 -0.268 0.000 1.281 43 A HN 0.018 nan 8.150 nan 0.000 0.407 44 P HA 0.248 nan 4.420 nan 0.000 0.265 44 P C -0.756 176.410 177.300 -0.223 0.000 1.187 44 P CA 0.669 63.466 63.100 -0.505 0.000 0.766 44 P CB 0.193 31.729 31.700 -0.272 0.000 0.820 45 H N 2.677 121.587 119.070 -0.266 0.000 3.079 45 H HA 0.201 4.759 4.556 0.003 0.000 0.356 45 H C -2.254 172.938 175.328 -0.228 0.000 1.221 45 H CA -1.740 54.166 56.048 -0.237 0.000 1.185 45 H CB 1.953 31.565 29.762 -0.250 0.000 1.882 45 H HN 0.127 nan 8.280 nan 0.000 0.543 46 P HA -0.044 nan 4.420 nan 0.000 0.219 46 P C 0.901 178.227 177.300 0.044 0.000 1.146 46 P CA 1.337 64.239 63.100 -0.330 0.000 0.808 46 P CB -0.007 31.333 31.700 -0.601 0.000 0.779 47 F N -2.138 117.919 119.950 0.180 0.000 2.727 47 F HA 0.182 4.710 4.527 0.003 0.000 0.302 47 F C 0.934 176.565 175.800 -0.282 0.000 1.097 47 F CA -0.637 57.353 58.000 -0.017 0.000 1.330 47 F CB 0.252 39.273 39.000 0.034 0.000 1.084 47 F HN -0.237 nan 8.300 nan 0.000 0.578 48 L N 0.401 121.566 121.223 -0.095 0.000 2.265 48 L HA 0.201 4.543 4.340 0.003 0.000 0.288 48 L C 0.962 177.777 176.870 -0.093 0.000 1.058 48 L CA -0.228 54.442 54.840 -0.283 0.000 0.809 48 L CB 1.010 42.867 42.059 -0.336 0.000 1.179 48 L HN 0.193 nan 8.230 nan 0.000 0.429 49 H N 3.033 122.058 119.070 -0.075 0.000 2.428 49 H HA 0.012 4.570 4.556 0.003 0.000 0.296 49 H C 0.325 175.646 175.328 -0.012 0.000 1.062 49 H CA 0.520 56.544 56.048 -0.039 0.000 1.350 49 H CB 0.293 30.018 29.762 -0.062 0.000 1.403 49 H HN 0.528 nan 8.280 nan 0.000 0.533 50 R N -0.754 119.808 120.500 0.103 0.000 2.747 50 R HA 0.357 4.699 4.340 0.003 0.000 0.272 50 R C -1.946 174.424 176.300 0.116 0.000 1.032 50 R CA -1.081 55.055 56.100 0.060 0.000 0.896 50 R CB 1.481 31.781 30.300 -0.001 0.000 1.253 50 R HN 0.111 nan 8.270 nan 0.000 0.461 51 Y N -2.420 117.865 120.300 -0.025 0.000 2.624 51 Y HA 0.450 5.001 4.550 0.003 0.000 0.334 51 Y C -1.638 174.298 175.900 0.060 0.000 1.155 51 Y CA -1.690 56.403 58.100 -0.012 0.000 1.046 51 Y CB 0.660 39.089 38.460 -0.052 0.000 1.316 51 Y HN 0.610 nan 8.280 nan 0.000 0.457 52 Y N 3.105 123.447 120.300 0.070 0.000 2.650 52 Y HA 0.255 4.807 4.550 0.003 0.000 0.331 52 Y C -0.465 175.431 175.900 -0.007 0.000 1.165 52 Y CA -0.307 57.783 58.100 -0.017 0.000 1.473 52 Y CB 0.656 39.102 38.460 -0.024 0.000 1.224 52 Y HN 0.704 nan 8.280 nan 0.000 0.533 53 Q N 7.284 126.968 119.800 -0.192 0.000 2.466 53 Q HA 0.271 4.613 4.340 0.003 0.000 0.242 53 Q C 0.904 176.591 176.000 -0.522 0.000 1.046 53 Q CA -0.441 55.168 55.803 -0.322 0.000 0.841 53 Q CB 0.987 29.572 28.738 -0.254 0.000 1.193 53 Q HN 0.796 nan 8.270 nan 0.000 0.508 54 R N 1.012 120.998 120.500 -0.857 0.000 2.120 54 R HA -0.195 4.146 4.340 0.003 0.000 0.234 54 R C 2.059 178.037 176.300 -0.537 0.000 1.123 54 R CA 1.377 56.860 56.100 -1.029 0.000 0.975 54 R CB 0.125 29.537 30.300 -1.479 0.000 0.866 54 R HN 0.618 nan 8.270 nan 0.000 0.446 55 Q N 0.821 120.407 119.800 -0.358 0.000 2.181 55 Q HA -0.171 4.170 4.340 0.003 0.000 0.205 55 Q C 1.680 177.613 176.000 -0.111 0.000 0.980 55 Q CA 1.448 57.143 55.803 -0.181 0.000 0.862 55 Q CB -0.308 28.352 28.738 -0.130 0.000 0.905 55 Q HN 0.430 nan 8.270 nan 0.000 0.429 56 L N 1.089 122.239 121.223 -0.122 0.000 2.591 56 L HA 0.199 4.540 4.340 0.003 0.000 0.228 56 L C 0.919 177.780 176.870 -0.015 0.000 1.133 56 L CA -0.151 54.653 54.840 -0.061 0.000 0.880 56 L CB 0.285 42.304 42.059 -0.067 0.000 1.033 56 L HN 0.010 nan 8.230 nan 0.000 0.450 57 S N -0.620 115.078 115.700 -0.003 0.000 2.456 57 S HA 0.215 4.687 4.470 0.003 0.000 0.316 57 S C 1.104 175.771 174.600 0.111 0.000 1.089 57 S CA -0.436 57.813 58.200 0.082 0.000 1.101 57 S CB 1.470 64.773 63.200 0.173 0.000 0.995 57 S HN 0.274 nan 8.310 nan 0.000 0.468 58 S N 2.835 118.591 115.700 0.092 0.000 2.496 58 S HA -0.055 4.417 4.470 0.003 0.000 0.224 58 S C 1.373 176.031 174.600 0.097 0.000 0.996 58 S CA 0.906 59.155 58.200 0.082 0.000 0.927 58 S CB -0.658 62.574 63.200 0.054 0.000 0.774 58 S HN 0.859 nan 8.310 nan 0.000 0.524 59 T N -2.016 112.609 114.554 0.119 0.000 3.086 59 T HA 0.225 4.577 4.350 0.003 0.000 0.250 59 T C 0.221 175.005 174.700 0.140 0.000 1.074 59 T CA -0.602 61.562 62.100 0.106 0.000 0.988 59 T CB -0.748 68.175 68.868 0.093 0.000 0.988 59 T HN 0.436 nan 8.240 nan 0.000 0.530 60 Y N 3.284 123.629 120.300 0.075 0.000 2.511 60 Y HA 0.382 4.933 4.550 0.003 0.000 0.332 60 Y C 0.088 176.024 175.900 0.059 0.000 1.177 60 Y CA -0.966 57.187 58.100 0.089 0.000 1.422 60 Y CB 0.406 38.903 38.460 0.062 0.000 1.271 60 Y HN 0.058 nan 8.280 nan 0.000 0.550 61 R N 4.809 124.855 120.500 -0.756 0.000 2.513 61 R HA 0.190 4.531 4.340 0.003 0.000 0.301 61 R C -1.454 174.291 176.300 -0.925 0.000 0.968 61 R CA -1.079 54.608 56.100 -0.687 0.000 0.872 61 R CB 1.273 31.410 30.300 -0.271 0.000 1.177 61 R HN 0.643 nan 8.270 nan 0.000 0.444 62 D N 2.991 122.979 120.400 -0.687 0.000 2.308 62 D HA 0.084 4.726 4.640 0.003 0.000 0.251 62 D C 0.595 176.822 176.300 -0.122 0.000 1.127 62 D CA -0.125 53.704 54.000 -0.285 0.000 0.876 62 D CB 1.249 42.040 40.800 -0.015 0.000 1.176 62 D HN 0.484 nan 8.370 nan 0.000 0.446 63 L N 3.345 124.545 121.223 -0.039 0.000 2.567 63 L HA 0.205 4.546 4.340 0.003 0.000 0.225 63 L C 0.959 177.841 176.870 0.020 0.000 1.119 63 L CA -0.123 54.713 54.840 -0.007 0.000 0.871 63 L CB -0.067 42.002 42.059 0.017 0.000 1.036 63 L HN 0.473 nan 8.230 nan 0.000 0.459 64 R N 0.740 121.263 120.500 0.037 0.000 3.416 64 R HA -0.172 4.169 4.340 0.003 0.000 0.263 64 R C -0.548 175.780 176.300 0.047 0.000 1.053 64 R CA 0.712 56.839 56.100 0.044 0.000 0.705 64 R CB -1.720 28.598 30.300 0.030 0.000 1.124 64 R HN 0.329 nan 8.270 nan 0.000 0.444 65 K N -0.393 120.043 120.400 0.060 0.000 2.422 65 K HA 0.465 4.787 4.320 0.003 0.000 0.251 65 K C 0.415 177.066 176.600 0.084 0.000 0.933 65 K CA -0.293 56.032 56.287 0.063 0.000 0.798 65 K CB 2.266 34.800 32.500 0.058 0.000 1.238 65 K HN 0.152 nan 8.250 nan 0.000 0.428 66 G N 0.472 109.324 108.800 0.086 0.000 2.562 66 G HA2 0.546 4.508 3.960 0.003 0.000 0.275 66 G HA3 0.546 4.508 3.960 0.003 0.000 0.275 66 G C -1.097 173.886 174.900 0.139 0.000 1.196 66 G CA -0.379 44.788 45.100 0.113 0.000 0.908 66 G HN 0.343 nan 8.290 nan 0.000 0.524 67 V N 0.394 120.423 119.914 0.192 0.000 3.098 67 V HA 0.735 4.856 4.120 0.003 0.000 0.294 67 V C -1.868 174.374 176.094 0.248 0.000 1.351 67 V CA -0.917 61.496 62.300 0.188 0.000 0.999 67 V CB 1.668 33.617 31.823 0.211 0.000 1.104 67 V HN 1.232 nan 8.190 nan 0.000 0.438 68 Y N 3.394 123.598 120.300 -0.159 0.000 2.571 68 Y HA 0.906 5.457 4.550 0.003 0.000 0.341 68 Y C -1.742 173.729 175.900 -0.716 0.000 1.076 68 Y CA -1.228 56.618 58.100 -0.423 0.000 1.029 68 Y CB 2.172 40.477 38.460 -0.259 0.000 1.308 68 Y HN 0.409 nan 8.280 nan 0.000 0.461 69 V N 3.802 122.971 119.914 -1.242 0.000 2.482 69 V HA 0.500 4.622 4.120 0.003 0.000 0.295 69 V C -2.647 172.806 176.094 -1.069 0.000 1.026 69 V CA -1.691 59.827 62.300 -1.305 0.000 0.856 69 V CB 2.116 32.950 31.823 -1.648 0.000 1.001 69 V HN 0.676 nan 8.190 nan 0.000 0.424 70 P HA 0.456 nan 4.420 nan 0.000 0.300 70 P C -1.266 175.779 177.300 -0.426 0.000 1.356 70 P CA -0.363 62.495 63.100 -0.405 0.000 0.823 70 P CB 0.884 32.486 31.700 -0.163 0.000 0.934 71 Y N 0.519 120.764 120.300 -0.092 0.000 2.356 71 Y HA 0.200 4.752 4.550 0.003 0.000 0.341 71 Y C 2.515 178.418 175.900 0.004 0.000 1.343 71 Y CA -0.128 57.962 58.100 -0.017 0.000 1.570 71 Y CB -0.457 38.037 38.460 0.057 0.000 1.558 71 Y HN 0.209 nan 8.280 nan 0.000 0.557 72 T N -0.242 114.436 114.554 0.206 0.000 2.759 72 T HA -0.137 4.214 4.350 0.003 0.000 0.269 72 T C 0.042 174.805 174.700 0.106 0.000 1.042 72 T CA 1.426 63.588 62.100 0.104 0.000 1.140 72 T CB -0.223 68.685 68.868 0.066 0.000 0.864 72 T HN 0.411 nan 8.240 nan 0.000 0.455 73 Q N -0.620 119.271 119.800 0.152 0.000 2.285 73 Q HA 0.526 4.867 4.340 0.003 0.000 0.269 73 Q C -0.392 175.744 176.000 0.225 0.000 1.030 73 Q CA -0.581 55.309 55.803 0.146 0.000 0.788 73 Q CB 2.525 31.327 28.738 0.106 0.000 1.266 73 Q HN 0.428 nan 8.270 nan 0.000 0.438 74 G N 2.204 111.138 108.800 0.224 0.000 2.675 74 G HA2 -0.088 3.874 3.960 0.003 0.000 0.686 74 G HA3 -0.088 3.874 3.960 0.003 0.000 0.686 74 G C -1.245 173.836 174.900 0.302 0.000 1.215 74 G CA -0.469 44.817 45.100 0.310 0.000 0.777 74 G HN 0.672 nan 8.290 nan 0.000 0.638 75 K N -0.241 120.286 120.400 0.211 0.000 2.575 75 K HA 0.814 5.136 4.320 0.003 0.000 0.279 75 K C -0.525 176.050 176.600 -0.042 0.000 0.969 75 K CA -1.144 55.123 56.287 -0.034 0.000 0.868 75 K CB 1.865 34.328 32.500 -0.062 0.000 1.457 75 K HN 1.506 nan 8.250 nan 0.000 0.426 76 W N 0.730 121.915 121.300 -0.191 0.000 3.062 76 W HA 0.564 5.225 4.660 0.003 0.000 0.336 76 W C -1.413 175.069 176.519 -0.061 0.000 1.224 76 W CA -0.774 56.458 57.345 -0.189 0.000 1.159 76 W CB 1.107 30.304 29.460 -0.438 0.000 1.454 76 W HN 0.905 nan 8.180 nan 0.000 0.569 77 E N 1.031 121.497 120.200 0.442 0.000 2.369 77 E HA 0.866 5.217 4.350 0.003 0.000 0.270 77 E C -0.468 176.400 176.600 0.446 0.000 0.909 77 E CA -0.894 55.758 56.400 0.420 0.000 0.775 77 E CB 2.674 32.475 29.700 0.167 0.000 1.270 77 E HN 0.770 nan 8.360 nan 0.000 0.445 78 G N 0.678 109.709 108.800 0.385 0.000 2.510 78 G HA2 0.343 4.304 3.960 0.003 0.000 0.277 78 G HA3 0.343 4.304 3.960 0.003 0.000 0.277 78 G C -1.559 173.455 174.900 0.189 0.000 1.223 78 G CA -0.790 44.447 45.100 0.227 0.000 0.887 78 G HN 0.502 nan 8.290 nan 0.000 0.485 79 E N -0.092 120.192 120.200 0.140 0.000 2.234 79 E HA 0.527 4.878 4.350 0.003 0.000 0.266 79 E C -0.694 175.991 176.600 0.143 0.000 0.877 79 E CA -0.550 55.929 56.400 0.131 0.000 0.758 79 E CB 2.737 32.503 29.700 0.110 0.000 1.170 79 E HN 0.318 nan 8.360 nan 0.000 0.415 80 L N 2.026 123.331 121.223 0.137 0.000 2.395 80 L HA 0.679 5.020 4.340 0.003 0.000 0.269 80 L C 0.661 177.611 176.870 0.133 0.000 1.133 80 L CA -0.035 54.883 54.840 0.129 0.000 0.812 80 L CB 0.942 43.065 42.059 0.107 0.000 1.125 80 L HN 0.706 nan 8.230 nan 0.000 0.452 81 G N 0.224 109.106 108.800 0.135 0.000 2.550 81 G HA2 0.577 4.538 3.960 0.003 0.000 0.293 81 G HA3 0.577 4.538 3.960 0.003 0.000 0.293 81 G C -1.241 173.704 174.900 0.075 0.000 1.402 81 G CA -0.188 44.962 45.100 0.083 0.000 0.784 81 G HN 0.565 nan 8.290 nan 0.000 0.482 82 T N -1.965 112.587 114.554 -0.003 0.000 2.916 82 T HA 0.802 5.153 4.350 0.003 0.000 0.292 82 T C -1.299 173.462 174.700 0.101 0.000 1.055 82 T CA -0.621 61.514 62.100 0.059 0.000 1.009 82 T CB 2.895 71.778 68.868 0.024 0.000 1.118 82 T HN 0.626 nan 8.240 nan 0.000 0.497 83 D N -0.388 120.098 120.400 0.143 0.000 2.713 83 D HA 0.324 4.965 4.640 0.003 0.000 0.306 83 D C -1.096 175.287 176.300 0.138 0.000 1.299 83 D CA -0.637 53.464 54.000 0.168 0.000 0.823 83 D CB 1.686 42.650 40.800 0.273 0.000 1.353 83 D HN 0.666 nan 8.370 nan 0.000 0.447 84 L N 1.020 122.317 121.223 0.124 0.000 2.331 84 L HA 0.535 4.877 4.340 0.003 0.000 0.278 84 L C -0.218 176.720 176.870 0.114 0.000 1.106 84 L CA -0.641 54.261 54.840 0.104 0.000 0.824 84 L CB 1.250 43.356 42.059 0.078 0.000 1.142 84 L HN 0.073 nan 8.230 nan 0.000 0.443 85 V N 2.217 122.214 119.914 0.137 0.000 2.638 85 V HA 0.526 4.648 4.120 0.003 0.000 0.306 85 V C -0.270 175.895 176.094 0.120 0.000 1.052 85 V CA -0.391 61.998 62.300 0.148 0.000 0.885 85 V CB 2.091 34.069 31.823 0.258 0.000 0.999 85 V HN 0.852 nan 8.190 nan 0.000 0.424 86 S N 4.027 119.763 115.700 0.060 0.000 2.632 86 S HA 0.752 5.224 4.470 0.003 0.000 0.289 86 S C -0.791 173.808 174.600 -0.002 0.000 1.115 86 S CA -0.605 57.618 58.200 0.040 0.000 0.889 86 S CB 2.039 65.251 63.200 0.020 0.000 1.116 86 S HN 0.555 nan 8.310 nan 0.000 0.486 87 I N 2.503 123.073 120.570 0.000 0.000 2.466 87 I HA 0.279 4.451 4.170 0.003 0.000 0.279 87 I C -2.088 174.003 176.117 -0.043 0.000 1.033 87 I CA -2.164 59.124 61.300 -0.020 0.000 1.123 87 I CB 1.882 39.884 38.000 0.005 0.000 1.237 87 I HN 0.382 nan 8.210 nan 0.000 0.460 88 P HA -0.178 nan 4.420 nan 0.000 0.215 88 P C 0.544 177.629 177.300 -0.359 0.000 1.157 88 P CA 1.554 64.500 63.100 -0.257 0.000 0.874 88 P CB 0.064 31.551 31.700 -0.356 0.000 0.790 89 H N -0.963 118.126 119.070 0.033 0.000 2.540 89 H HA 0.530 5.087 4.556 0.003 0.000 0.264 89 H C 0.987 176.338 175.328 0.038 0.000 1.427 89 H CA 0.074 56.143 56.048 0.035 0.000 1.103 89 H CB -0.276 29.507 29.762 0.036 0.000 1.572 89 H HN 0.123 nan 8.280 nan 0.000 0.511 90 G N 0.900 109.749 108.800 0.082 0.000 3.058 90 G HA2 0.322 4.284 3.960 0.003 0.000 0.282 90 G HA3 0.322 4.284 3.960 0.003 0.000 0.282 90 G C -2.663 172.275 174.900 0.063 0.000 1.248 90 G CA -1.237 43.913 45.100 0.083 0.000 0.822 90 G HN -0.039 nan 8.290 nan 0.000 0.579 91 P HA 0.071 nan 4.420 nan 0.000 0.269 91 P C -0.644 176.673 177.300 0.029 0.000 1.215 91 P CA -0.257 62.871 63.100 0.047 0.000 0.780 91 P CB 0.800 32.524 31.700 0.040 0.000 0.898 92 N N 1.323 120.037 118.700 0.023 0.000 2.968 92 N HA 0.235 4.976 4.740 0.003 0.000 0.271 92 N C -0.523 174.993 175.510 0.009 0.000 1.174 92 N CA -0.281 52.777 53.050 0.014 0.000 1.096 92 N CB -0.134 38.362 38.487 0.015 0.000 1.403 92 N HN 0.199 nan 8.380 nan 0.000 0.522 93 V N -0.849 119.069 119.914 0.006 0.000 3.159 93 V HA 0.642 4.764 4.120 0.003 0.000 0.308 93 V C -0.302 175.794 176.094 0.005 0.000 1.190 93 V CA -0.736 61.561 62.300 -0.005 0.000 1.037 93 V CB 1.748 33.554 31.823 -0.029 0.000 1.060 93 V HN 0.094 nan 8.190 nan 0.000 0.437 94 T N 2.151 116.705 114.554 -0.001 0.000 2.848 94 T HA 0.754 5.106 4.350 0.003 0.000 0.285 94 T C -0.484 174.218 174.700 0.002 0.000 0.995 94 T CA -0.340 61.770 62.100 0.018 0.000 0.970 94 T CB 1.431 70.311 68.868 0.020 0.000 0.976 94 T HN 1.566 nan 8.240 nan 0.000 0.441 95 V N 1.404 121.334 119.914 0.026 0.000 2.823 95 V HA 0.732 4.854 4.120 0.003 0.000 0.312 95 V C -0.333 175.789 176.094 0.046 0.000 1.072 95 V CA -1.526 60.769 62.300 -0.009 0.000 0.937 95 V CB 1.876 33.633 31.823 -0.111 0.000 1.013 95 V HN 0.842 nan 8.190 nan 0.000 0.430 96 R N 2.576 123.089 120.500 0.021 0.000 2.216 96 R HA 0.751 5.093 4.340 0.003 0.000 0.332 96 R C -0.197 176.145 176.300 0.070 0.000 1.056 96 R CA 0.474 56.606 56.100 0.054 0.000 0.901 96 R CB 0.645 30.961 30.300 0.028 0.000 1.039 96 R HN 1.243 nan 8.270 nan 0.000 0.456 97 A N 4.240 127.152 122.820 0.152 0.000 2.423 97 A HA 0.427 4.749 4.320 0.003 0.000 0.304 97 A C -0.996 176.720 177.584 0.221 0.000 1.104 97 A CA -1.088 51.078 52.037 0.214 0.000 0.757 97 A CB 1.231 20.492 19.000 0.435 0.000 1.313 97 A HN 0.788 nan 8.150 nan 0.000 0.423 98 N N 0.506 119.333 118.700 0.211 0.000 2.492 98 N HA 0.329 5.071 4.740 0.003 0.000 0.262 98 N C -0.836 174.802 175.510 0.214 0.000 1.202 98 N CA 0.725 53.885 53.050 0.183 0.000 0.926 98 N CB 0.519 39.102 38.487 0.159 0.000 1.078 98 N HN 0.517 nan 8.380 nan 0.000 0.454 99 I N 0.752 121.379 120.570 0.096 0.000 2.534 99 I HA 0.293 4.465 4.170 0.003 0.000 0.288 99 I C -0.345 175.750 176.117 -0.036 0.000 1.077 99 I CA -1.029 60.213 61.300 -0.097 0.000 1.051 99 I CB 1.940 39.820 38.000 -0.200 0.000 1.234 99 I HN 0.363 nan 8.210 nan 0.000 0.425 100 A N 5.026 127.777 122.820 -0.115 0.000 2.279 100 A HA 0.727 5.049 4.320 0.003 0.000 0.306 100 A C 0.379 177.852 177.584 -0.185 0.000 1.300 100 A CA -0.401 51.590 52.037 -0.077 0.000 0.925 100 A CB 0.401 19.371 19.000 -0.050 0.000 1.152 100 A HN 0.818 nan 8.150 nan 0.000 0.544 101 A N 4.136 126.947 122.820 -0.015 0.000 2.410 101 A HA 0.490 4.811 4.320 0.003 0.000 0.292 101 A C 0.184 177.743 177.584 -0.041 0.000 1.232 101 A CA -0.239 51.810 52.037 0.021 0.000 0.893 101 A CB -0.557 18.495 19.000 0.088 0.000 1.131 101 A HN 0.770 nan 8.150 nan 0.000 0.530 102 I N 3.456 123.951 120.570 -0.125 0.000 2.517 102 I HA 0.037 4.209 4.170 0.003 0.000 0.285 102 I C 1.558 177.702 176.117 0.044 0.000 1.106 102 I CA 0.383 61.636 61.300 -0.079 0.000 1.402 102 I CB 0.995 38.907 38.000 -0.147 0.000 1.399 102 I HN 0.840 nan 8.210 nan 0.000 0.535 103 T N 1.229 115.832 114.554 0.081 0.000 2.990 103 T HA 0.292 4.644 4.350 0.003 0.000 0.249 103 T C 0.519 175.270 174.700 0.086 0.000 1.039 103 T CA -0.079 62.054 62.100 0.055 0.000 1.036 103 T CB 0.319 69.212 68.868 0.043 0.000 0.994 103 T HN 0.552 nan 8.240 nan 0.000 0.489 104 E N 0.786 121.072 120.200 0.143 0.000 2.383 104 E HA 0.616 4.968 4.350 0.003 0.000 0.275 104 E C -1.398 175.335 176.600 0.222 0.000 0.918 104 E CA -0.874 55.622 56.400 0.160 0.000 0.764 104 E CB 2.491 32.254 29.700 0.104 0.000 1.252 104 E HN 0.372 nan 8.360 nan 0.000 0.449 105 S N 0.674 116.518 115.700 0.240 0.000 2.570 105 S HA 0.591 5.062 4.470 0.003 0.000 0.270 105 S C -1.693 173.041 174.600 0.223 0.000 1.149 105 S CA -0.988 57.354 58.200 0.237 0.000 0.837 105 S CB 2.166 65.504 63.200 0.229 0.000 1.124 105 S HN 0.449 nan 8.310 nan 0.000 0.465 106 D N 0.406 120.928 120.400 0.203 0.000 2.575 106 D HA 0.390 5.032 4.640 0.003 0.000 0.250 106 D C -0.907 175.523 176.300 0.218 0.000 1.279 106 D CA -0.346 53.766 54.000 0.186 0.000 0.925 106 D CB 0.726 41.599 40.800 0.121 0.000 1.261 106 D HN 0.724 nan 8.370 nan 0.000 0.567 107 K N 2.161 122.705 120.400 0.240 0.000 3.071 107 K HA -0.251 4.071 4.320 0.003 0.000 0.265 107 K C 0.038 176.805 176.600 0.277 0.000 1.060 107 K CA 0.491 56.921 56.287 0.239 0.000 0.767 107 K CB -1.261 31.349 32.500 0.185 0.000 1.241 107 K HN 0.421 nan 8.250 nan 0.000 0.486 108 F N 0.179 120.175 119.950 0.078 0.000 2.387 108 F HA 0.282 4.811 4.527 0.003 0.000 0.278 108 F C 0.688 176.470 175.800 -0.030 0.000 1.010 108 F CA -0.017 57.980 58.000 -0.005 0.000 1.236 108 F CB 0.234 39.143 39.000 -0.151 0.000 1.137 108 F HN -0.046 nan 8.300 nan 0.000 0.604 109 F N 1.842 121.774 119.950 -0.030 0.000 2.496 109 F HA 0.275 4.804 4.527 0.003 0.000 0.344 109 F C 0.106 175.819 175.800 -0.146 0.000 1.155 109 F CA -0.065 57.719 58.000 -0.360 0.000 1.302 109 F CB 0.233 39.003 39.000 -0.382 0.000 1.159 109 F HN -0.249 nan 8.300 nan 0.000 0.595 110 I N 1.940 122.359 120.570 -0.252 0.000 2.433 110 I HA 0.157 4.329 4.170 0.003 0.000 0.292 110 I C -0.216 175.517 176.117 -0.640 0.000 1.001 110 I CA -1.080 60.019 61.300 -0.334 0.000 1.119 110 I CB 1.520 39.333 38.000 -0.312 0.000 1.289 110 I HN 0.502 nan 8.210 nan 0.000 0.438 111 N N 4.099 122.109 118.700 -1.150 0.000 2.359 111 N HA 0.027 4.768 4.740 0.003 0.000 0.261 111 N C 1.019 176.179 175.510 -0.584 0.000 1.267 111 N CA 1.693 53.915 53.050 -1.380 0.000 0.864 111 N CB 0.654 38.421 38.487 -1.200 0.000 1.063 111 N HN 0.891 nan 8.380 nan 0.000 0.474 112 G N 1.597 110.158 108.800 -0.397 0.000 2.184 112 G HA2 -0.282 3.680 3.960 0.003 0.000 0.264 112 G HA3 -0.282 3.680 3.960 0.003 0.000 0.264 112 G C 0.272 175.038 174.900 -0.223 0.000 0.975 112 G CA 0.702 45.685 45.100 -0.195 0.000 0.642 112 G HN 0.910 nan 8.290 nan 0.000 0.536 113 S N -0.486 114.972 115.700 -0.404 0.000 2.576 113 S HA 0.333 4.805 4.470 0.003 0.000 0.276 113 S C 1.159 175.458 174.600 -0.500 0.000 1.339 113 S CA 0.539 58.454 58.200 -0.476 0.000 1.039 113 S CB 0.770 63.463 63.200 -0.845 0.000 0.902 113 S HN 0.415 nan 8.310 nan 0.000 0.516 114 N N 2.980 121.471 118.700 -0.349 0.000 2.235 114 N HA 0.142 4.884 4.740 0.003 0.000 0.209 114 N C -0.342 174.867 175.510 -0.502 0.000 1.122 114 N CA -0.345 52.534 53.050 -0.285 0.000 0.845 114 N CB 0.222 38.654 38.487 -0.092 0.000 1.004 114 N HN 0.747 nan 8.380 nan 0.000 0.499 115 W N 0.070 121.076 121.300 -0.490 0.000 2.639 115 W HA 0.482 5.143 4.660 0.003 0.000 0.347 115 W C -0.528 175.884 176.519 -0.179 0.000 1.067 115 W CA -0.593 56.509 57.345 -0.405 0.000 1.218 115 W CB 0.685 29.970 29.460 -0.293 0.000 1.393 115 W HN -0.140 nan 8.180 nan 0.000 0.557 116 E N 1.210 121.570 120.200 0.266 0.000 2.601 116 E HA 0.339 4.690 4.350 0.003 0.000 0.219 116 E C 0.538 177.408 176.600 0.450 0.000 0.964 116 E CA 0.044 56.546 56.400 0.171 0.000 1.050 116 E CB 1.452 31.162 29.700 0.017 0.000 1.068 116 E HN 0.656 nan 8.360 nan 0.000 0.496 117 G N 0.059 109.194 108.800 0.558 0.000 2.606 117 G HA2 0.614 4.575 3.960 0.003 0.000 0.300 117 G HA3 0.614 4.575 3.960 0.003 0.000 0.300 117 G C -1.789 173.278 174.900 0.279 0.000 1.360 117 G CA -0.693 44.659 45.100 0.419 0.000 0.783 117 G HN 0.055 nan 8.290 nan 0.000 0.484 118 I N -0.483 120.228 120.570 0.235 0.000 2.619 118 I HA 0.663 4.834 4.170 0.003 0.000 0.292 118 I C -1.701 174.559 176.117 0.239 0.000 1.100 118 I CA -1.185 60.202 61.300 0.145 0.000 1.043 118 I CB 2.157 40.303 38.000 0.244 0.000 1.239 118 I HN 0.473 nan 8.210 nan 0.000 0.420 119 L N 7.752 129.021 121.223 0.076 0.000 2.301 119 L HA 0.645 4.987 4.340 0.003 0.000 0.278 119 L C 0.026 176.890 176.870 -0.009 0.000 1.022 119 L CA -0.046 54.787 54.840 -0.012 0.000 0.854 119 L CB 0.979 42.866 42.059 -0.286 0.000 1.226 119 L HN 0.642 nan 8.230 nan 0.000 0.429 120 G N 5.087 113.950 108.800 0.105 0.000 2.360 120 G HA2 0.354 4.316 3.960 0.003 0.000 0.279 120 G HA3 0.354 4.316 3.960 0.003 0.000 0.279 120 G C 0.466 175.384 174.900 0.029 0.000 1.189 120 G CA -0.355 44.799 45.100 0.091 0.000 0.941 120 G HN 0.741 nan 8.290 nan 0.000 0.445 121 L N 1.940 123.137 121.223 -0.043 0.000 2.607 121 L HA 0.256 4.597 4.340 0.003 0.000 0.228 121 L C 1.918 178.783 176.870 -0.009 0.000 1.123 121 L CA -0.070 54.697 54.840 -0.122 0.000 0.890 121 L CB -0.017 41.766 42.059 -0.460 0.000 1.103 121 L HN 0.595 nan 8.230 nan 0.000 0.468 122 A N -0.869 121.937 122.820 -0.024 0.000 2.336 122 A HA 0.419 4.741 4.320 0.003 0.000 0.278 122 A C -0.704 176.695 177.584 -0.308 0.000 1.371 122 A CA -0.102 51.745 52.037 -0.316 0.000 0.842 122 A CB 0.046 18.927 19.000 -0.198 0.000 1.363 122 A HN 0.075 nan 8.150 nan 0.000 0.517 123 Y N -2.152 118.047 120.300 -0.168 0.000 2.432 123 Y HA 0.458 5.009 4.550 0.003 0.000 0.322 123 Y C 1.593 177.476 175.900 -0.028 0.000 1.246 123 Y CA 0.146 58.210 58.100 -0.061 0.000 1.268 123 Y CB 1.155 39.583 38.460 -0.054 0.000 1.276 123 Y HN 0.637 nan 8.280 nan 0.000 0.499 124 A N 0.530 123.465 122.820 0.192 0.000 2.019 124 A HA -0.224 4.098 4.320 0.003 0.000 0.219 124 A C 1.931 179.558 177.584 0.073 0.000 1.164 124 A CA 1.851 53.952 52.037 0.106 0.000 0.644 124 A CB -0.780 18.278 19.000 0.097 0.000 0.805 124 A HN 0.933 nan 8.150 nan 0.000 0.449 125 E N 0.615 120.871 120.200 0.094 0.000 2.160 125 E HA -0.173 4.179 4.350 0.003 0.000 0.195 125 E C 1.430 178.059 176.600 0.048 0.000 0.991 125 E CA 1.652 58.095 56.400 0.071 0.000 0.810 125 E CB -0.354 29.408 29.700 0.104 0.000 0.742 125 E HN 0.800 nan 8.360 nan 0.000 0.466 126 I N -2.540 118.025 120.570 -0.009 0.000 3.927 126 I HA 0.481 4.653 4.170 0.003 0.000 0.332 126 I C 0.444 176.502 176.117 -0.098 0.000 1.485 126 I CA -0.624 60.613 61.300 -0.106 0.000 1.131 126 I CB 0.351 38.127 38.000 -0.374 0.000 1.092 126 I HN -0.003 nan 8.210 nan 0.000 0.410 127 A N 2.019 124.816 122.820 -0.039 0.000 2.407 127 A HA 0.585 4.906 4.320 0.003 0.000 0.248 127 A C 0.150 177.700 177.584 -0.056 0.000 1.082 127 A CA -0.260 51.764 52.037 -0.021 0.000 0.785 127 A CB 0.404 19.422 19.000 0.030 0.000 1.020 127 A HN 0.353 nan 8.150 nan 0.000 0.489 128 R N 2.083 122.534 120.500 -0.082 0.000 2.668 128 R HA 0.390 4.732 4.340 0.003 0.000 0.279 128 R C -2.123 174.149 176.300 -0.046 0.000 0.976 128 R CA -2.346 53.676 56.100 -0.130 0.000 0.978 128 R CB 0.697 30.821 30.300 -0.294 0.000 1.133 128 R HN 0.533 nan 8.270 nan 0.000 0.484 129 P HA -0.065 nan 4.420 nan 0.000 0.225 129 P C -0.577 176.688 177.300 -0.058 0.000 1.156 129 P CA 1.015 64.070 63.100 -0.076 0.000 0.787 129 P CB 0.432 32.117 31.700 -0.024 0.000 0.802 130 D N -1.997 118.387 120.400 -0.027 0.000 2.768 130 D HA 0.075 4.716 4.640 0.003 0.000 0.327 130 D C -0.170 176.131 176.300 0.001 0.000 1.302 130 D CA -0.622 53.368 54.000 -0.017 0.000 0.897 130 D CB -0.425 40.370 40.800 -0.008 0.000 1.420 130 D HN -0.295 nan 8.370 nan 0.000 0.494 131 D N -0.915 119.489 120.400 0.006 0.000 2.352 131 D HA -0.051 4.590 4.640 0.003 0.000 0.232 131 D C 1.141 177.457 176.300 0.027 0.000 1.055 131 D CA 0.646 54.657 54.000 0.020 0.000 0.891 131 D CB -0.365 40.446 40.800 0.019 0.000 0.897 131 D HN 0.286 nan 8.370 nan 0.000 0.529 132 S N -0.586 115.128 115.700 0.023 0.000 2.527 132 S HA 0.013 4.485 4.470 0.003 0.000 0.222 132 S C 0.833 175.454 174.600 0.036 0.000 0.985 132 S CA -0.588 57.628 58.200 0.026 0.000 0.921 132 S CB -0.453 62.759 63.200 0.020 0.000 0.772 132 S HN 0.207 nan 8.310 nan 0.000 0.529 133 L N 3.369 124.617 121.223 0.042 0.000 2.385 133 L HA 0.357 4.699 4.340 0.003 0.000 0.285 133 L C 0.227 177.140 176.870 0.072 0.000 1.125 133 L CA -0.129 54.746 54.840 0.059 0.000 0.890 133 L CB 0.044 42.144 42.059 0.069 0.000 1.251 133 L HN 0.276 nan 8.230 nan 0.000 0.445 134 E N 6.421 126.662 120.200 0.068 0.000 2.480 134 E HA 0.067 4.418 4.350 0.003 0.000 0.258 134 E C -2.159 174.500 176.600 0.098 0.000 0.984 134 E CA -1.343 55.099 56.400 0.069 0.000 0.930 134 E CB 0.584 30.311 29.700 0.044 0.000 0.936 134 E HN 0.425 nan 8.360 nan 0.000 0.466 135 P HA -0.007 nan 4.420 nan 0.000 0.274 135 P C -0.035 177.351 177.300 0.143 0.000 1.237 135 P CA -0.251 62.936 63.100 0.146 0.000 0.793 135 P CB 0.395 32.168 31.700 0.122 0.000 0.977 136 F N 1.552 121.533 119.950 0.051 0.000 2.091 136 F HA -0.238 4.291 4.527 0.003 0.000 0.299 136 F C 1.928 177.707 175.800 -0.035 0.000 1.103 136 F CA 1.601 59.586 58.000 -0.025 0.000 1.228 136 F CB -0.711 38.178 39.000 -0.185 0.000 0.984 136 F HN 0.198 nan 8.300 nan 0.000 0.477 137 F N 1.273 121.126 119.950 -0.162 0.000 2.234 137 F HA -0.129 4.400 4.527 0.003 0.000 0.299 137 F C 1.961 177.634 175.800 -0.211 0.000 1.087 137 F CA 2.027 59.880 58.000 -0.245 0.000 1.340 137 F CB -0.638 38.317 39.000 -0.076 0.000 1.031 137 F HN 0.013 nan 8.300 nan 0.000 0.500 138 D N -1.030 119.375 120.400 0.008 0.000 2.144 138 D HA -0.168 4.474 4.640 0.003 0.000 0.199 138 D C 2.349 178.556 176.300 -0.155 0.000 0.984 138 D CA 1.618 55.608 54.000 -0.016 0.000 0.834 138 D CB -0.162 40.672 40.800 0.058 0.000 0.955 138 D HN 0.143 nan 8.370 nan 0.000 0.465 139 S N 0.184 115.746 115.700 -0.231 0.000 2.368 139 S HA -0.108 4.363 4.470 0.003 0.000 0.224 139 S C 1.772 176.137 174.600 -0.391 0.000 1.029 139 S CA 0.308 58.352 58.200 -0.259 0.000 0.988 139 S CB -0.246 62.817 63.200 -0.228 0.000 0.838 139 S HN 0.182 nan 8.310 nan 0.000 0.462 140 L N 1.966 122.789 121.223 -0.666 0.000 2.012 140 L HA -0.056 4.286 4.340 0.003 0.000 0.210 140 L C 2.162 178.745 176.870 -0.478 0.000 1.073 140 L CA 1.722 56.147 54.840 -0.691 0.000 0.748 140 L CB -0.704 40.734 42.059 -1.034 0.000 0.891 140 L HN 0.137 nan 8.230 nan 0.000 0.431 141 V N -0.393 119.243 119.914 -0.463 0.000 2.515 141 V HA -0.250 3.871 4.120 0.003 0.000 0.250 141 V C 2.607 178.594 176.094 -0.178 0.000 1.058 141 V CA 1.924 64.059 62.300 -0.274 0.000 1.064 141 V CB -0.647 31.084 31.823 -0.154 0.000 0.675 141 V HN 0.517 nan 8.190 nan 0.000 0.461 142 K N -0.107 120.190 120.400 -0.170 0.000 2.103 142 K HA -0.157 4.165 4.320 0.003 0.000 0.204 142 K C 2.096 178.606 176.600 -0.151 0.000 1.052 142 K CA 1.427 57.641 56.287 -0.123 0.000 0.945 142 K CB -0.017 32.427 32.500 -0.094 0.000 0.722 142 K HN 0.498 nan 8.250 nan 0.000 0.443 143 Q N -0.217 119.471 119.800 -0.186 0.000 2.408 143 Q HA 0.027 4.368 4.340 0.003 0.000 0.205 143 Q C 0.301 176.168 176.000 -0.223 0.000 0.919 143 Q CA 0.769 56.465 55.803 -0.178 0.000 0.932 143 Q CB 1.060 29.705 28.738 -0.155 0.000 1.058 143 Q HN 0.385 nan 8.270 nan 0.000 0.517 144 T N -4.082 110.317 114.554 -0.258 0.000 2.742 144 T HA 0.285 4.637 4.350 0.003 0.000 0.282 144 T C -0.064 174.433 174.700 -0.339 0.000 1.025 144 T CA -0.752 61.176 62.100 -0.286 0.000 1.020 144 T CB 0.931 69.690 68.868 -0.181 0.000 1.317 144 T HN 0.069 nan 8.240 nan 0.000 0.538 145 H N -1.017 118.023 119.070 -0.051 0.000 2.520 145 H HA 0.466 5.024 4.556 0.003 0.000 0.284 145 H C 0.190 175.502 175.328 -0.028 0.000 1.037 145 H CA -0.415 55.614 56.048 -0.032 0.000 1.168 145 H CB 0.193 29.945 29.762 -0.016 0.000 1.497 145 H HN 0.245 nan 8.280 nan 0.000 0.547 146 V N 3.595 123.519 119.914 0.017 0.000 2.509 146 V HA -0.033 4.089 4.120 0.003 0.000 0.297 146 V C -1.768 174.344 176.094 0.029 0.000 1.014 146 V CA -1.134 61.169 62.300 0.005 0.000 1.127 146 V CB 0.281 32.051 31.823 -0.088 0.000 0.925 146 V HN 0.221 nan 8.190 nan 0.000 0.480 147 P HA 0.043 nan 4.420 nan 0.000 0.268 147 P C -0.021 177.396 177.300 0.195 0.000 1.208 147 P CA -0.232 62.940 63.100 0.119 0.000 0.777 147 P CB 0.319 32.089 31.700 0.116 0.000 0.875 148 N N 2.593 121.419 118.700 0.211 0.000 3.254 148 N HA 0.188 4.929 4.740 0.003 0.000 0.308 148 N C -0.774 174.939 175.510 0.340 0.000 1.281 148 N CA -0.014 53.247 53.050 0.351 0.000 1.212 148 N CB -1.246 37.392 38.487 0.251 0.000 1.478 148 N HN 0.337 nan 8.380 nan 0.000 0.548 149 L N -1.498 119.955 121.223 0.384 0.000 2.710 149 L HA 0.748 5.090 4.340 0.003 0.000 0.260 149 L C -1.648 175.364 176.870 0.237 0.000 0.993 149 L CA -1.185 53.747 54.840 0.154 0.000 0.877 149 L CB 1.324 43.404 42.059 0.036 0.000 1.461 149 L HN -0.016 nan 8.230 nan 0.000 0.413 150 F N -0.316 119.594 119.950 -0.066 0.000 2.662 150 F HA 0.947 5.475 4.527 0.003 0.000 0.312 150 F C -0.853 174.905 175.800 -0.068 0.000 1.113 150 F CA -0.415 57.551 58.000 -0.056 0.000 0.951 150 F CB 1.601 40.485 39.000 -0.193 0.000 1.344 150 F HN 0.718 nan 8.300 nan 0.000 0.462 151 S N 1.500 117.238 115.700 0.062 0.000 2.549 151 S HA 0.856 5.328 4.470 0.003 0.000 0.280 151 S C -1.565 173.066 174.600 0.051 0.000 1.109 151 S CA -0.844 57.270 58.200 -0.144 0.000 0.905 151 S CB 1.937 64.881 63.200 -0.427 0.000 1.081 151 S HN 0.857 nan 8.310 nan 0.000 0.477 152 L N 1.813 123.025 121.223 -0.019 0.000 2.381 152 L HA 0.546 4.888 4.340 0.003 0.000 0.274 152 L C -0.447 176.469 176.870 0.077 0.000 0.988 152 L CA -0.368 54.505 54.840 0.055 0.000 0.824 152 L CB 2.048 44.134 42.059 0.046 0.000 1.263 152 L HN 0.769 nan 8.230 nan 0.000 0.410 153 Q N 5.144 125.019 119.800 0.125 0.000 2.462 153 Q HA 0.467 4.808 4.340 0.003 0.000 0.247 153 Q C -1.597 174.336 176.000 -0.110 0.000 1.044 153 Q CA -0.546 55.313 55.803 0.093 0.000 0.803 153 Q CB 1.117 29.909 28.738 0.090 0.000 1.190 153 Q HN 0.622 nan 8.270 nan 0.000 0.507 154 L N 3.350 124.447 121.223 -0.209 0.000 2.275 154 L HA 0.491 4.833 4.340 0.003 0.000 0.288 154 L C -0.491 176.246 176.870 -0.221 0.000 1.046 154 L CA -0.801 53.765 54.840 -0.458 0.000 0.805 154 L CB 1.243 42.867 42.059 -0.725 0.000 1.193 154 L HN 0.620 nan 8.230 nan 0.000 0.426 155 c N 2.632 121.183 118.600 -0.082 0.000 2.355 155 c HA 0.646 5.217 4.570 0.003 0.000 0.332 155 c C 1.181 175.375 174.090 0.174 0.000 1.255 155 c CA -0.715 55.562 56.329 -0.087 0.000 1.792 155 c CB 0.905 43.263 42.510 -0.253 0.000 2.300 155 c HN 0.964 nan 8.230 nan 0.000 0.515 156 G N 1.439 110.354 108.800 0.191 0.000 2.611 156 G HA2 0.491 4.453 3.960 0.003 0.000 0.273 156 G HA3 0.491 4.453 3.960 0.003 0.000 0.273 156 G C 0.079 175.199 174.900 0.367 0.000 1.305 156 G CA -0.137 45.133 45.100 0.283 0.000 1.010 156 G HN 1.203 nan 8.290 nan 0.000 0.509 157 A N -1.611 121.343 122.820 0.225 0.000 2.520 157 A HA 0.544 4.866 4.320 0.003 0.000 0.245 157 A C 1.226 178.834 177.584 0.041 0.000 1.072 157 A CA 1.021 53.143 52.037 0.143 0.000 0.761 157 A CB -0.232 18.820 19.000 0.087 0.000 1.004 157 A HN 2.456 nan 8.150 nan 0.000 0.499 158 G N 0.704 109.475 108.800 -0.049 0.000 2.157 158 G HA2 0.000 3.962 3.960 0.003 0.000 0.114 158 G HA3 0.000 3.962 3.960 0.003 0.000 0.114 158 G C -0.425 174.078 174.900 -0.662 0.000 1.041 158 G CA -0.256 44.631 45.100 -0.354 0.000 0.714 158 G HN 0.678 nan 8.290 nan 0.000 0.492 159 F N 0.994 120.954 119.950 0.017 0.000 2.576 159 F HA 0.706 5.234 4.527 0.002 0.000 0.313 159 F C -0.931 174.876 175.800 0.011 0.000 1.078 159 F CA -1.898 56.110 58.000 0.014 0.000 0.921 159 F CB 1.087 40.097 39.000 0.017 0.000 1.232 159 F HN 0.022 nan 8.300 nan 0.000 0.459 169 S N -1.099 114.608 115.700 0.013 0.000 3.019 169 S HA 0.441 4.913 4.470 0.003 0.000 0.258 169 S C 0.511 175.123 174.600 0.020 0.000 1.082 169 S CA 1.138 59.346 58.200 0.012 0.000 0.836 169 S CB 0.178 63.380 63.200 0.004 0.000 0.834 169 S HN 1.564 nan 8.310 nan 0.000 0.457 170 V N -0.574 119.328 119.914 -0.020 0.000 3.113 170 V HA 1.037 5.158 4.120 0.003 0.000 0.316 170 V C 0.200 176.309 176.094 0.026 0.000 1.125 170 V CA -0.105 62.211 62.300 0.027 0.000 1.026 170 V CB 1.101 32.912 31.823 -0.021 0.000 1.080 170 V HN 0.395 nan 8.190 nan 0.000 0.444 171 G N -1.295 107.588 108.800 0.140 0.000 2.827 171 G HA2 0.957 4.918 3.960 0.003 0.000 0.296 171 G HA3 0.957 4.918 3.960 0.003 0.000 0.296 171 G C -0.391 174.609 174.900 0.167 0.000 1.362 171 G CA -0.244 44.925 45.100 0.115 0.000 0.809 171 G HN 1.869 nan 8.290 nan 0.000 0.522 172 G N -1.639 107.197 108.800 0.060 0.000 2.323 172 G HA2 0.552 4.513 3.960 0.003 0.000 0.291 172 G HA3 0.552 4.513 3.960 0.003 0.000 0.291 172 G C -1.416 173.471 174.900 -0.022 0.000 1.278 172 G CA 0.143 45.232 45.100 -0.019 0.000 0.860 172 G HN 1.252 nan 8.290 nan 0.000 0.504 173 S N -0.244 115.442 115.700 -0.023 0.000 2.538 173 S HA 0.648 5.119 4.470 0.003 0.000 0.288 173 S C -0.468 174.160 174.600 0.047 0.000 1.108 173 S CA -0.477 57.733 58.200 0.018 0.000 0.971 173 S CB 1.653 64.872 63.200 0.030 0.000 1.041 173 S HN 0.779 nan 8.310 nan 0.000 0.483 174 M N 4.808 124.440 119.600 0.053 0.000 2.044 174 M HA 0.461 4.943 4.480 0.003 0.000 0.333 174 M C -1.589 174.787 176.300 0.128 0.000 1.004 174 M CA -0.673 54.675 55.300 0.080 0.000 0.954 174 M CB 0.102 32.713 32.600 0.018 0.000 1.468 174 M HN 0.427 nan 8.290 nan 0.000 0.414 175 I N 6.897 127.576 120.570 0.182 0.000 2.301 175 I HA 0.241 4.412 4.170 0.003 0.000 0.292 175 I C -0.124 176.132 176.117 0.232 0.000 1.046 175 I CA -0.313 61.103 61.300 0.194 0.000 1.282 175 I CB 0.113 38.249 38.000 0.227 0.000 1.409 175 I HN 0.722 nan 8.210 nan 0.000 0.484 176 I N 5.641 126.344 120.570 0.222 0.000 2.312 176 I HA 0.373 4.544 4.170 0.003 0.000 0.291 176 I C 1.140 177.413 176.117 0.259 0.000 1.031 176 I CA 0.127 61.604 61.300 0.295 0.000 1.293 176 I CB 0.943 39.088 38.000 0.241 0.000 1.403 176 I HN 0.865 nan 8.210 nan 0.000 0.484 177 G N 3.848 112.842 108.800 0.325 0.000 2.159 177 G HA2 -0.023 3.939 3.960 0.003 0.000 0.227 177 G HA3 -0.023 3.939 3.960 0.003 0.000 0.227 177 G C 0.190 175.199 174.900 0.182 0.000 0.986 177 G CA -0.299 44.944 45.100 0.239 0.000 0.651 177 G HN 1.184 nan 8.290 nan 0.000 0.523 178 G N -1.159 107.748 108.800 0.178 0.000 2.335 178 G HA2 0.543 4.505 3.960 0.003 0.000 0.291 178 G HA3 0.543 4.505 3.960 0.003 0.000 0.291 178 G C -1.628 173.362 174.900 0.150 0.000 1.261 178 G CA -0.278 44.908 45.100 0.144 0.000 0.871 178 G HN 0.820 nan 8.290 nan 0.000 0.491 179 I N 1.259 121.937 120.570 0.181 0.000 2.447 179 I HA 0.324 4.496 4.170 0.003 0.000 0.287 179 I C -1.368 174.935 176.117 0.309 0.000 1.023 179 I CA -0.627 60.816 61.300 0.239 0.000 1.083 179 I CB 2.122 40.214 38.000 0.153 0.000 1.245 179 I HN 0.366 nan 8.210 nan 0.000 0.434 180 D N 5.608 126.200 120.400 0.320 0.000 2.373 180 D HA 0.177 4.819 4.640 0.003 0.000 0.227 180 D C 0.937 177.307 176.300 0.118 0.000 1.091 180 D CA -0.135 53.986 54.000 0.201 0.000 0.840 180 D CB 0.842 41.699 40.800 0.095 0.000 1.060 180 D HN 0.534 nan 8.370 nan 0.000 0.502 181 H N 1.748 120.846 119.070 0.048 0.000 2.545 181 H HA -0.087 4.470 4.556 0.002 0.000 0.282 181 H C 1.759 176.902 175.328 -0.308 0.000 1.020 181 H CA 0.546 56.512 56.048 -0.135 0.000 1.243 181 H CB 0.536 30.214 29.762 -0.139 0.000 1.377 181 H HN 0.321 nan 8.280 nan 0.000 0.581 182 S N 0.711 116.356 115.700 -0.092 0.000 2.481 182 S HA -0.022 4.449 4.470 0.003 0.000 0.231 182 S C 1.782 176.255 174.600 -0.211 0.000 0.996 182 S CA 0.280 58.397 58.200 -0.138 0.000 0.942 182 S CB -0.098 63.054 63.200 -0.080 0.000 0.768 182 S HN 0.347 nan 8.310 nan 0.000 0.520 183 L N 0.543 121.586 121.223 -0.300 0.000 2.607 183 L HA 0.340 4.682 4.340 0.003 0.000 0.228 183 L C 0.067 176.744 176.870 -0.322 0.000 1.123 183 L CA -0.351 54.251 54.840 -0.396 0.000 0.890 183 L CB -0.104 41.534 42.059 -0.702 0.000 1.103 183 L HN 0.544 nan 8.230 nan 0.000 0.468 184 Y N -2.118 117.952 120.300 -0.383 0.000 2.597 184 Y HA 0.668 5.220 4.550 0.003 0.000 0.340 184 Y C -0.353 175.460 175.900 -0.146 0.000 1.097 184 Y CA -1.488 56.475 58.100 -0.228 0.000 1.037 184 Y CB 0.916 39.303 38.460 -0.122 0.000 1.305 184 Y HN -0.067 nan 8.280 nan 0.000 0.463 185 T N -0.613 113.930 114.554 -0.019 0.000 2.942 185 T HA 0.810 5.162 4.350 0.003 0.000 0.289 185 T C 0.454 175.208 174.700 0.091 0.000 1.044 185 T CA -0.230 61.819 62.100 -0.086 0.000 1.023 185 T CB 1.066 69.863 68.868 -0.119 0.000 1.123 185 T HN 2.285 nan 8.240 nan 0.000 0.512 186 G N 1.354 110.182 108.800 0.046 0.000 2.645 186 G HA2 -0.078 3.884 3.960 0.003 0.000 0.239 186 G HA3 -0.078 3.884 3.960 0.003 0.000 0.239 186 G C -0.190 174.827 174.900 0.195 0.000 1.331 186 G CA -0.296 44.875 45.100 0.118 0.000 0.890 186 G HN 1.213 nan 8.290 nan 0.000 0.572 187 S N -0.579 115.226 115.700 0.174 0.000 2.616 187 S HA 0.622 5.094 4.470 0.003 0.000 0.277 187 S C 0.585 175.166 174.600 -0.031 0.000 1.234 187 S CA -0.548 57.686 58.200 0.058 0.000 1.028 187 S CB 1.358 64.487 63.200 -0.119 0.000 0.988 187 S HN 0.635 nan 8.310 nan 0.000 0.522 188 L N 1.980 123.066 121.223 -0.229 0.000 2.331 188 L HA 0.321 4.662 4.340 0.003 0.000 0.278 188 L C -1.005 175.436 176.870 -0.715 0.000 1.106 188 L CA -0.115 54.435 54.840 -0.484 0.000 0.824 188 L CB 0.459 42.150 42.059 -0.614 0.000 1.142 188 L HN 0.647 nan 8.230 nan 0.000 0.443 189 W N 2.690 123.543 121.300 -0.746 0.000 2.587 189 W HA 0.457 5.118 4.660 0.002 0.000 0.324 189 W C -0.764 175.098 176.519 -1.094 0.000 1.040 189 W CA -0.253 56.510 57.345 -0.971 0.000 1.222 189 W CB 1.090 29.606 29.460 -1.573 0.000 1.381 189 W HN 0.198 nan 8.180 nan 0.000 0.483 190 Y N 1.513 121.673 120.300 -0.233 0.000 2.377 190 Y HA 0.555 5.106 4.550 0.003 0.000 0.339 190 Y C 0.503 176.620 175.900 0.361 0.000 1.011 190 Y CA -0.745 57.373 58.100 0.030 0.000 1.093 190 Y CB 2.336 40.774 38.460 -0.037 0.000 1.201 190 Y HN 0.162 nan 8.280 nan 0.000 0.455 191 T N 4.729 119.609 114.554 0.544 0.000 2.863 191 T HA 0.514 4.866 4.350 0.003 0.000 0.285 191 T C -2.918 171.947 174.700 0.275 0.000 1.009 191 T CA -2.654 59.704 62.100 0.429 0.000 0.989 191 T CB 1.206 70.286 68.868 0.354 0.000 1.004 191 T HN 0.225 nan 8.240 nan 0.000 0.455 192 P HA 0.309 nan 4.420 nan 0.000 0.271 192 P C -0.518 176.883 177.300 0.167 0.000 1.216 192 P CA -0.247 62.948 63.100 0.159 0.000 0.776 192 P CB 0.287 32.062 31.700 0.126 0.000 0.881 193 I N 3.424 124.095 120.570 0.170 0.000 2.436 193 I HA 0.128 4.299 4.170 0.003 0.000 0.289 193 I C 2.014 178.227 176.117 0.160 0.000 1.083 193 I CA 0.024 61.449 61.300 0.207 0.000 1.372 193 I CB 0.472 38.629 38.000 0.261 0.000 1.408 193 I HN 0.438 nan 8.210 nan 0.000 0.516 194 R N 5.913 126.521 120.500 0.180 0.000 2.081 194 R HA 0.017 4.358 4.340 0.003 0.000 0.235 194 R C 0.780 177.143 176.300 0.105 0.000 1.131 194 R CA 1.234 57.420 56.100 0.144 0.000 0.960 194 R CB 0.293 30.699 30.300 0.177 0.000 0.856 194 R HN 0.623 nan 8.270 nan 0.000 0.436 195 R N 0.145 120.738 120.500 0.155 0.000 2.566 195 R HA 0.104 4.446 4.340 0.003 0.000 0.271 195 R C -1.607 174.761 176.300 0.113 0.000 1.071 195 R CA -0.469 55.663 56.100 0.054 0.000 0.915 195 R CB 1.614 31.872 30.300 -0.070 0.000 1.228 195 R HN 0.054 nan 8.270 nan 0.000 0.449 196 E N 4.913 125.007 120.200 -0.178 0.000 1.802 196 E HA 0.065 4.416 4.350 0.003 0.000 0.265 196 E C -0.239 176.264 176.600 -0.162 0.000 1.168 196 E CA 0.061 56.081 56.400 -0.633 0.000 1.033 196 E CB 0.228 29.233 29.700 -1.159 0.000 1.095 196 E HN 0.473 nan 8.360 nan 0.000 0.436 197 W N 1.684 122.901 121.300 -0.140 0.000 4.502 197 W HA 0.172 4.834 4.660 0.003 0.000 0.167 197 W C -0.218 176.258 176.519 -0.071 0.000 3.449 197 W CA -0.385 56.920 57.345 -0.067 0.000 1.214 197 W CB -0.732 28.672 29.460 -0.094 0.000 2.088 197 W HN 0.038 nan 8.180 nan 0.000 0.386 198 Y N 1.045 121.089 120.300 -0.427 0.000 2.335 198 Y HA 0.148 4.700 4.550 0.003 0.000 0.348 198 Y C 0.160 175.991 175.900 -0.115 0.000 1.280 198 Y CA 0.067 57.947 58.100 -0.366 0.000 1.504 198 Y CB -0.115 37.983 38.460 -0.605 0.000 1.366 198 Y HN -0.113 nan 8.280 nan 0.000 0.621 199 Y N 0.904 121.407 120.300 0.338 0.000 2.530 199 Y HA 0.072 4.623 4.550 0.003 0.000 0.340 199 Y C 0.512 176.561 175.900 0.249 0.000 1.247 199 Y CA -0.194 58.116 58.100 0.351 0.000 1.727 199 Y CB -0.388 38.301 38.460 0.383 0.000 1.613 199 Y HN 0.440 nan 8.280 nan 0.000 0.464 200 E N 3.054 123.461 120.200 0.345 0.000 2.259 200 E HA 0.434 4.785 4.350 0.003 0.000 0.281 200 E C -0.734 176.020 176.600 0.255 0.000 1.027 200 E CA -0.555 56.014 56.400 0.281 0.000 0.838 200 E CB 0.841 30.797 29.700 0.427 0.000 1.066 200 E HN 0.439 nan 8.360 nan 0.000 0.401 201 V N 1.625 121.653 119.914 0.190 0.000 3.155 201 V HA 0.639 4.761 4.120 0.003 0.000 0.313 201 V C -0.415 175.747 176.094 0.114 0.000 1.162 201 V CA -0.994 61.397 62.300 0.152 0.000 1.048 201 V CB 1.658 33.560 31.823 0.132 0.000 1.092 201 V HN 0.604 nan 8.190 nan 0.000 0.447 202 I N 1.560 122.179 120.570 0.081 0.000 2.418 202 I HA 0.482 4.653 4.170 0.003 0.000 0.287 202 I C -0.717 175.406 176.117 0.010 0.000 1.008 202 I CA -0.434 60.908 61.300 0.069 0.000 1.104 202 I CB 1.807 39.856 38.000 0.082 0.000 1.264 202 I HN 0.508 nan 8.210 nan 0.000 0.438 203 I N 6.748 127.329 120.570 0.020 0.000 2.365 203 I HA 0.118 4.290 4.170 0.003 0.000 0.291 203 I C 1.067 177.216 176.117 0.052 0.000 1.004 203 I CA -0.207 61.072 61.300 -0.035 0.000 1.311 203 I CB 1.509 39.470 38.000 -0.066 0.000 1.401 203 I HN 0.482 nan 8.210 nan 0.000 0.491 204 V N 2.641 122.553 119.914 -0.003 0.000 3.605 204 V HA 0.435 4.557 4.120 0.003 0.000 0.284 204 V C 0.419 176.530 176.094 0.027 0.000 1.386 204 V CA -0.084 62.244 62.300 0.048 0.000 1.053 204 V CB -0.129 31.696 31.823 0.003 0.000 0.857 204 V HN 0.870 nan 8.190 nan 0.000 0.436 205 R N -0.298 120.144 120.500 -0.095 0.000 2.664 205 R HA 0.664 5.006 4.340 0.003 0.000 0.260 205 R C -2.495 173.587 176.300 -0.363 0.000 1.062 205 R CA -0.348 55.613 56.100 -0.233 0.000 0.902 205 R CB 2.554 32.501 30.300 -0.588 0.000 1.258 205 R HN 0.045 nan 8.270 nan 0.000 0.465 206 V N 2.750 122.392 119.914 -0.454 0.000 2.638 206 V HA 0.499 4.621 4.120 0.003 0.000 0.306 206 V C -0.757 175.250 176.094 -0.146 0.000 1.052 206 V CA -0.733 61.351 62.300 -0.360 0.000 0.885 206 V CB 1.968 33.416 31.823 -0.624 0.000 0.999 206 V HN 0.773 nan 8.190 nan 0.000 0.424 207 E N 4.082 124.256 120.200 -0.044 0.000 2.288 207 E HA 0.666 5.018 4.350 0.003 0.000 0.268 207 E C -1.426 175.170 176.600 -0.006 0.000 0.885 207 E CA -0.752 55.645 56.400 -0.006 0.000 0.767 207 E CB 3.168 32.903 29.700 0.059 0.000 1.220 207 E HN 0.524 nan 8.360 nan 0.000 0.427 208 I N 2.677 123.249 120.570 0.003 0.000 2.418 208 I HA 0.202 4.373 4.170 0.003 0.000 0.287 208 I C -0.368 175.772 176.117 0.039 0.000 1.008 208 I CA -0.732 60.579 61.300 0.020 0.000 1.104 208 I CB 1.351 39.354 38.000 0.006 0.000 1.264 208 I HN 0.501 nan 8.210 nan 0.000 0.438 209 N N 5.009 123.746 118.700 0.061 0.000 2.716 209 N HA -0.207 4.535 4.740 0.003 0.000 0.250 209 N C 0.897 176.436 175.510 0.047 0.000 1.033 209 N CA 1.476 54.564 53.050 0.063 0.000 0.727 209 N CB -0.728 37.798 38.487 0.065 0.000 0.950 209 N HN 1.151 nan 8.380 nan 0.000 0.541 210 G N -1.663 107.165 108.800 0.046 0.000 2.159 210 G HA2 -0.348 3.614 3.960 0.003 0.000 0.256 210 G HA3 -0.348 3.614 3.960 0.003 0.000 0.256 210 G C -0.078 174.841 174.900 0.032 0.000 0.977 210 G CA 0.607 45.735 45.100 0.047 0.000 0.652 210 G HN 0.597 nan 8.290 nan 0.000 0.531 211 Q N 0.744 120.557 119.800 0.021 0.000 2.322 211 Q HA 0.524 4.866 4.340 0.003 0.000 0.265 211 Q C -0.560 175.437 176.000 -0.004 0.000 0.985 211 Q CA -0.687 55.121 55.803 0.008 0.000 0.849 211 Q CB 1.181 29.923 28.738 0.007 0.000 1.274 211 Q HN 0.223 nan 8.270 nan 0.000 0.449 212 D N 3.106 123.496 120.400 -0.017 0.000 2.390 212 D HA 0.001 4.643 4.640 0.003 0.000 0.249 212 D C 0.719 177.019 176.300 0.000 0.000 1.144 212 D CA 0.298 54.279 54.000 -0.031 0.000 0.880 212 D CB 1.047 41.817 40.800 -0.050 0.000 1.182 212 D HN 0.722 nan 8.370 nan 0.000 0.451 213 L N 3.319 124.558 121.223 0.026 0.000 2.191 213 L HA -0.119 4.223 4.340 0.003 0.000 0.212 213 L C 1.578 178.489 176.870 0.068 0.000 1.103 213 L CA 0.713 55.592 54.840 0.065 0.000 0.769 213 L CB -0.283 41.858 42.059 0.136 0.000 0.908 213 L HN 0.650 nan 8.230 nan 0.000 0.438 214 K N -0.752 119.694 120.400 0.076 0.000 3.341 214 K HA -0.189 4.133 4.320 0.003 0.000 0.305 214 K C 0.082 176.678 176.600 -0.007 0.000 1.270 214 K CA 0.518 56.820 56.287 0.026 0.000 0.897 214 K CB -1.155 31.345 32.500 -0.000 0.000 1.264 214 K HN 0.295 nan 8.250 nan 0.000 0.468 215 M N 0.767 120.359 119.600 -0.014 0.000 2.228 215 M HA 0.060 4.542 4.480 0.003 0.000 0.326 215 M C 0.546 176.682 176.300 -0.275 0.000 1.122 215 M CA -0.273 54.925 55.300 -0.170 0.000 1.161 215 M CB 0.269 32.705 32.600 -0.273 0.000 1.437 215 M HN -0.013 nan 8.290 nan 0.000 0.465 216 D N 1.260 121.512 120.400 -0.245 0.000 2.520 216 D HA -0.039 4.603 4.640 0.003 0.000 0.243 216 D C 0.952 177.021 176.300 -0.385 0.000 1.160 216 D CA -0.237 53.628 54.000 -0.225 0.000 0.877 216 D CB 0.801 41.507 40.800 -0.157 0.000 1.150 216 D HN 0.774 nan 8.370 nan 0.000 0.494 217 c N 3.560 121.994 118.600 -0.277 0.000 2.437 217 c HA 0.047 4.618 4.570 0.003 0.000 0.283 217 c C 2.123 176.118 174.090 -0.159 0.000 1.424 217 c CA -0.218 55.940 56.329 -0.285 0.000 1.782 217 c CB -0.694 41.849 42.510 0.055 0.000 1.833 217 c HN 0.620 nan 8.230 nan 0.000 0.532 218 K N 1.018 121.362 120.400 -0.092 0.000 2.152 218 K HA -0.123 4.198 4.320 0.003 0.000 0.206 218 K C 2.149 178.764 176.600 0.025 0.000 1.048 218 K CA 1.598 57.904 56.287 0.031 0.000 0.933 218 K CB -0.120 32.420 32.500 0.066 0.000 0.721 218 K HN 0.577 nan 8.250 nan 0.000 0.447 219 E N -0.030 120.078 120.200 -0.154 0.000 2.153 219 E HA -0.178 4.173 4.350 0.003 0.000 0.194 219 E C 1.776 178.389 176.600 0.021 0.000 0.988 219 E CA 1.235 57.565 56.400 -0.116 0.000 0.811 219 E CB -0.204 29.353 29.700 -0.239 0.000 0.746 219 E HN 0.564 nan 8.360 nan 0.000 0.466 220 Y N 0.780 121.113 120.300 0.055 0.000 2.421 220 Y HA -0.034 4.518 4.550 0.003 0.000 0.292 220 Y C 1.385 177.311 175.900 0.044 0.000 1.136 220 Y CA 0.313 58.434 58.100 0.036 0.000 1.255 220 Y CB 0.180 38.644 38.460 0.007 0.000 0.991 220 Y HN 0.007 nan 8.280 nan 0.000 0.552 221 N N -0.917 117.908 118.700 0.208 0.000 2.416 221 N HA -0.002 4.740 4.740 0.003 0.000 0.267 221 N C -1.228 174.355 175.510 0.122 0.000 1.294 221 N CA -0.087 53.057 53.050 0.156 0.000 0.891 221 N CB 0.284 38.877 38.487 0.177 0.000 1.238 221 N HN 0.207 nan 8.380 nan 0.000 0.508 222 Y N 2.820 123.075 120.300 -0.075 0.000 2.404 222 Y HA 0.175 4.726 4.550 0.003 0.000 0.344 222 Y C 0.568 176.306 175.900 -0.270 0.000 0.970 222 Y CA -1.000 56.912 58.100 -0.314 0.000 1.180 222 Y CB 0.614 38.912 38.460 -0.269 0.000 1.138 222 Y HN 0.002 nan 8.280 nan 0.000 0.510 223 D N 3.905 123.804 120.400 -0.835 0.000 2.369 223 D HA 0.103 4.744 4.640 0.003 0.000 0.211 223 D C -0.532 175.677 176.300 -0.152 0.000 1.077 223 D CA 0.041 53.571 54.000 -0.783 0.000 0.842 223 D CB 0.079 40.421 40.800 -0.764 0.000 0.947 223 D HN 0.614 nan 8.370 nan 0.000 0.509 224 K N -2.022 118.313 120.400 -0.107 0.000 2.642 224 K HA 0.570 4.892 4.320 0.003 0.000 0.290 224 K C -1.583 174.997 176.600 -0.032 0.000 1.006 224 K CA -0.823 55.479 56.287 0.025 0.000 0.869 224 K CB 1.115 33.631 32.500 0.027 0.000 1.499 224 K HN -0.180 nan 8.250 nan 0.000 0.403 225 S N 1.162 116.873 115.700 0.018 0.000 2.502 225 S HA 0.654 5.125 4.470 0.003 0.000 0.304 225 S C -0.442 174.157 174.600 -0.002 0.000 1.097 225 S CA -0.863 57.335 58.200 -0.003 0.000 1.045 225 S CB 0.594 63.816 63.200 0.037 0.000 1.019 225 S HN 0.576 nan 8.310 nan 0.000 0.481 226 I N -0.707 119.841 120.570 -0.036 0.000 2.934 226 I HA 0.789 4.961 4.170 0.003 0.000 0.306 226 I C -1.261 174.915 176.117 0.097 0.000 1.110 226 I CA -1.277 60.033 61.300 0.018 0.000 1.019 226 I CB 1.845 39.766 38.000 -0.133 0.000 1.227 226 I HN 0.250 nan 8.210 nan 0.000 0.434 227 V N 2.866 122.906 119.914 0.210 0.000 2.370 227 V HA 0.392 4.514 4.120 0.003 0.000 0.279 227 V C -0.818 175.439 176.094 0.271 0.000 1.029 227 V CA 0.038 62.481 62.300 0.239 0.000 0.870 227 V CB 0.970 32.945 31.823 0.252 0.000 0.984 227 V HN 0.745 nan 8.190 nan 0.000 0.451 228 D N 3.056 123.566 120.400 0.183 0.000 2.358 228 D HA 0.179 4.821 4.640 0.003 0.000 0.253 228 D C 1.031 177.389 176.300 0.098 0.000 1.288 228 D CA -0.102 53.983 54.000 0.141 0.000 0.950 228 D CB 1.837 42.691 40.800 0.092 0.000 1.197 228 D HN 0.506 nan 8.370 nan 0.000 0.550 229 S N 1.126 116.867 115.700 0.068 0.000 2.555 229 S HA 0.033 4.505 4.470 0.003 0.000 0.230 229 S C 1.669 176.285 174.600 0.026 0.000 0.978 229 S CA 0.555 58.772 58.200 0.029 0.000 0.934 229 S CB 0.163 63.336 63.200 -0.046 0.000 0.766 229 S HN 0.361 nan 8.310 nan 0.000 0.533 230 G N 0.315 109.122 108.800 0.010 0.000 3.141 230 G HA2 0.344 4.305 3.960 0.003 0.000 0.218 230 G HA3 0.344 4.305 3.960 0.003 0.000 0.218 230 G C -0.058 174.833 174.900 -0.014 0.000 1.170 230 G CA -0.145 44.935 45.100 -0.033 0.000 0.769 230 G HN 0.463 nan 8.290 nan 0.000 0.546 231 T N -0.262 114.310 114.554 0.029 0.000 2.841 231 T HA 0.348 4.700 4.350 0.003 0.000 0.285 231 T C 1.173 175.907 174.700 0.057 0.000 0.991 231 T CA -0.388 61.732 62.100 0.034 0.000 0.966 231 T CB 2.037 70.924 68.868 0.032 0.000 0.962 231 T HN -0.052 nan 8.240 nan 0.000 0.438 232 T N 2.985 117.572 114.554 0.055 0.000 2.701 232 T HA -0.017 4.334 4.350 0.003 0.000 0.263 232 T C 1.083 175.821 174.700 0.062 0.000 1.040 232 T CA 1.044 63.188 62.100 0.073 0.000 1.147 232 T CB -0.098 68.808 68.868 0.064 0.000 0.865 232 T HN 0.395 nan 8.240 nan 0.000 0.426 233 N N 1.159 119.880 118.700 0.035 0.000 2.445 233 N HA 0.355 5.097 4.740 0.003 0.000 0.264 233 N C -0.690 174.828 175.510 0.013 0.000 1.227 233 N CA -0.690 52.367 53.050 0.012 0.000 0.963 233 N CB 0.315 38.791 38.487 -0.018 0.000 1.188 233 N HN 0.103 nan 8.380 nan 0.000 0.491 234 L N 1.292 122.513 121.223 -0.003 0.000 2.418 234 L HA 0.217 4.559 4.340 0.003 0.000 0.274 234 L C -0.169 176.694 176.870 -0.011 0.000 1.135 234 L CA 0.349 55.186 54.840 -0.006 0.000 0.870 234 L CB -0.043 42.002 42.059 -0.024 0.000 1.154 234 L HN 0.377 nan 8.230 nan 0.000 0.462 235 R N 6.079 126.577 120.500 -0.003 0.000 2.445 235 R HA 0.693 5.035 4.340 0.003 0.000 0.308 235 R C -1.307 175.003 176.300 0.017 0.000 0.961 235 R CA -0.763 55.334 56.100 -0.006 0.000 0.862 235 R CB 1.464 31.742 30.300 -0.036 0.000 1.144 235 R HN 0.617 nan 8.270 nan 0.000 0.447 236 L N 3.677 124.940 121.223 0.065 0.000 2.381 236 L HA 0.515 4.857 4.340 0.003 0.000 0.268 236 L C -2.352 174.577 176.870 0.099 0.000 0.997 236 L CA -2.701 52.206 54.840 0.112 0.000 0.818 236 L CB 2.399 44.582 42.059 0.207 0.000 1.310 236 L HN 0.281 nan 8.230 nan 0.000 0.416 237 P HA -0.029 nan 4.420 nan 0.000 0.266 237 P C 0.284 177.674 177.300 0.150 0.000 1.193 237 P CA -0.089 63.072 63.100 0.102 0.000 0.770 237 P CB 0.692 32.485 31.700 0.155 0.000 0.836 238 K N 3.367 123.838 120.400 0.118 0.000 2.032 238 K HA -0.281 4.040 4.320 0.003 0.000 0.218 238 K C 1.498 178.204 176.600 0.177 0.000 1.054 238 K CA 2.107 58.474 56.287 0.132 0.000 0.941 238 K CB -0.226 32.328 32.500 0.090 0.000 0.720 238 K HN 0.269 nan 8.250 nan 0.000 0.449 239 K N -0.002 120.472 120.400 0.123 0.000 2.103 239 K HA -0.123 4.199 4.320 0.003 0.000 0.207 239 K C 2.057 178.722 176.600 0.108 0.000 1.048 239 K CA 1.612 57.950 56.287 0.085 0.000 0.930 239 K CB -0.023 32.490 32.500 0.022 0.000 0.716 239 K HN 0.063 nan 8.250 nan 0.000 0.444 240 V N 0.803 120.806 119.914 0.149 0.000 2.379 240 V HA -0.200 3.921 4.120 0.003 0.000 0.245 240 V C 1.907 178.094 176.094 0.156 0.000 1.044 240 V CA 1.395 63.797 62.300 0.170 0.000 1.036 240 V CB -0.522 31.439 31.823 0.229 0.000 0.664 240 V HN 0.210 nan 8.190 nan 0.000 0.453 241 F N 1.540 121.522 119.950 0.053 0.000 2.091 241 F HA -0.232 4.297 4.527 0.003 0.000 0.299 241 F C 2.366 178.193 175.800 0.045 0.000 1.103 241 F CA 2.278 60.308 58.000 0.049 0.000 1.228 241 F CB -0.180 38.851 39.000 0.052 0.000 0.984 241 F HN 0.206 nan 8.300 nan 0.000 0.477 242 E N 0.090 120.366 120.200 0.126 0.000 2.072 242 E HA -0.181 4.170 4.350 0.003 0.000 0.191 242 E C 2.382 178.922 176.600 -0.099 0.000 0.985 242 E CA 1.008 57.406 56.400 -0.002 0.000 0.801 242 E CB -0.450 29.304 29.700 0.089 0.000 0.750 242 E HN 0.509 nan 8.360 nan 0.000 0.452 243 A N 1.403 124.198 122.820 -0.041 0.000 1.902 243 A HA -0.122 4.199 4.320 0.003 0.000 0.217 243 A C 2.362 179.889 177.584 -0.094 0.000 1.181 243 A CA 1.713 53.721 52.037 -0.049 0.000 0.623 243 A CB -0.608 18.396 19.000 0.006 0.000 0.818 243 A HN 0.297 nan 8.150 nan 0.000 0.443 244 A N -0.686 122.065 122.820 -0.116 0.000 1.898 244 A HA 0.044 4.366 4.320 0.003 0.000 0.216 244 A C 2.224 179.682 177.584 -0.211 0.000 1.181 244 A CA 1.672 53.625 52.037 -0.141 0.000 0.620 244 A CB -0.890 18.031 19.000 -0.131 0.000 0.819 244 A HN 0.366 nan 8.150 nan 0.000 0.442 245 V N 0.405 120.103 119.914 -0.361 0.000 2.343 245 V HA -0.268 3.854 4.120 0.003 0.000 0.247 245 V C 2.541 178.360 176.094 -0.459 0.000 1.051 245 V CA 2.365 64.390 62.300 -0.458 0.000 1.036 245 V CB -0.659 30.781 31.823 -0.638 0.000 0.654 245 V HN 0.715 nan 8.190 nan 0.000 0.451 246 K N -0.000 120.205 120.400 -0.325 0.000 2.063 246 K HA -0.235 4.086 4.320 0.003 0.000 0.208 246 K C 2.440 178.917 176.600 -0.205 0.000 1.048 246 K CA 1.965 58.100 56.287 -0.254 0.000 0.928 246 K CB -0.310 32.095 32.500 -0.158 0.000 0.713 246 K HN 0.419 nan 8.250 nan 0.000 0.442 247 S N 0.179 115.785 115.700 -0.155 0.000 2.387 247 S HA -0.033 4.439 4.470 0.003 0.000 0.226 247 S C 1.892 176.446 174.600 -0.077 0.000 1.026 247 S CA 0.867 59.011 58.200 -0.093 0.000 0.972 247 S CB -0.202 62.963 63.200 -0.058 0.000 0.814 247 S HN 0.367 nan 8.310 nan 0.000 0.477 248 I N 1.058 121.568 120.570 -0.099 0.000 2.252 248 I HA -0.131 4.041 4.170 0.003 0.000 0.245 248 I C 2.616 178.697 176.117 -0.060 0.000 1.102 248 I CA 1.051 62.361 61.300 0.015 0.000 1.385 248 I CB -0.274 37.806 38.000 0.133 0.000 1.064 248 I HN 0.251 nan 8.210 nan 0.000 0.414 249 K N 1.014 121.181 120.400 -0.387 0.000 2.032 249 K HA -0.200 4.121 4.320 0.003 0.000 0.209 249 K C 2.301 178.842 176.600 -0.098 0.000 1.048 249 K CA 1.722 57.776 56.287 -0.388 0.000 0.927 249 K CB -0.304 31.829 32.500 -0.610 0.000 0.712 249 K HN 0.316 nan 8.250 nan 0.000 0.441 250 A N 1.351 124.108 122.820 -0.106 0.000 1.908 250 A HA -0.162 4.160 4.320 0.003 0.000 0.218 250 A C 2.342 179.917 177.584 -0.015 0.000 1.181 250 A CA 2.010 54.018 52.037 -0.049 0.000 0.627 250 A CB -0.745 18.223 19.000 -0.054 0.000 0.818 250 A HN 0.379 nan 8.150 nan 0.000 0.445 251 A N -0.119 122.698 122.820 -0.004 0.000 1.972 251 A HA -0.020 4.302 4.320 0.003 0.000 0.219 251 A C 2.185 179.755 177.584 -0.023 0.000 1.169 251 A CA 2.109 54.149 52.037 0.006 0.000 0.635 251 A CB -0.590 18.437 19.000 0.045 0.000 0.810 251 A HN 1.096 nan 8.150 nan 0.000 0.446 252 S N -0.651 115.048 115.700 -0.001 0.000 2.593 252 S HA 0.086 4.558 4.470 0.003 0.000 0.236 252 S C 1.340 176.011 174.600 0.119 0.000 0.991 252 S CA 0.619 58.794 58.200 -0.042 0.000 0.963 252 S CB -0.357 62.760 63.200 -0.138 0.000 0.865 252 S HN 0.713 nan 8.310 nan 0.000 0.488 253 S N 1.060 116.814 115.700 0.091 0.000 2.500 253 S HA -0.131 4.341 4.470 0.003 0.000 0.239 253 S C 1.611 176.232 174.600 0.037 0.000 0.989 253 S CA 1.327 59.585 58.200 0.097 0.000 0.951 253 S CB -1.344 61.884 63.200 0.046 0.000 0.759 253 S HN 0.488 nan 8.310 nan 0.000 0.523 254 T N 2.092 116.643 114.554 -0.004 0.000 2.760 254 T HA -0.085 4.267 4.350 0.003 0.000 0.269 254 T C 0.738 175.399 174.700 -0.064 0.000 1.047 254 T CA 1.354 63.431 62.100 -0.038 0.000 1.139 254 T CB -0.205 68.626 68.868 -0.062 0.000 0.855 254 T HN 0.636 nan 8.240 nan 0.000 0.471 255 E N 0.362 120.503 120.200 -0.099 0.000 2.281 255 E HA 0.485 4.836 4.350 0.003 0.000 0.262 255 E C -0.572 175.788 176.600 -0.398 0.000 0.933 255 E CA -0.708 55.543 56.400 -0.248 0.000 0.809 255 E CB 2.051 31.567 29.700 -0.308 0.000 1.242 255 E HN 0.060 nan 8.360 nan 0.000 0.418 256 K N 1.297 121.406 120.400 -0.486 0.000 2.221 256 K HA 0.459 4.780 4.320 0.003 0.000 0.258 256 K C -1.435 174.775 176.600 -0.650 0.000 0.944 256 K CA -0.414 55.644 56.287 -0.383 0.000 0.823 256 K CB 0.750 33.150 32.500 -0.167 0.000 1.113 256 K HN 0.261 nan 8.250 nan 0.000 0.431 257 F N 3.361 123.277 119.950 -0.057 0.000 2.520 257 F HA 0.385 4.913 4.527 0.002 0.000 0.322 257 F C -1.671 174.055 175.800 -0.123 0.000 1.103 257 F CA -2.105 55.738 58.000 -0.262 0.000 0.926 257 F CB 1.184 39.870 39.000 -0.524 0.000 1.154 257 F HN 0.465 nan 8.300 nan 0.000 0.453 258 P HA 0.003 nan 4.420 nan 0.000 0.271 258 P C -0.972 176.415 177.300 0.146 0.000 1.233 258 P CA -0.297 62.835 63.100 0.053 0.000 0.795 258 P CB 0.357 32.068 31.700 0.019 0.000 0.936 259 D N -0.564 119.911 120.400 0.125 0.000 2.389 259 D HA 0.266 4.908 4.640 0.003 0.000 0.247 259 D C 1.176 177.569 176.300 0.155 0.000 1.128 259 D CA 0.173 54.264 54.000 0.151 0.000 0.884 259 D CB 0.045 40.911 40.800 0.110 0.000 1.194 259 D HN 0.703 nan 8.370 nan 0.000 0.441 260 G N 1.764 110.675 108.800 0.184 0.000 2.179 260 G HA2 -0.387 3.574 3.960 0.003 0.000 0.260 260 G HA3 -0.387 3.574 3.960 0.003 0.000 0.260 260 G C 0.501 175.486 174.900 0.141 0.000 0.977 260 G CA 0.342 45.536 45.100 0.156 0.000 0.641 260 G HN 0.523 nan 8.290 nan 0.000 0.533 261 F N 0.440 120.378 119.950 -0.020 0.000 2.102 261 F HA 0.128 4.657 4.527 0.003 0.000 0.298 261 F C 2.241 177.921 175.800 -0.200 0.000 1.105 261 F CA 2.183 60.074 58.000 -0.182 0.000 1.239 261 F CB -0.332 38.422 39.000 -0.410 0.000 0.991 261 F HN 0.252 nan 8.300 nan 0.000 0.474 262 W N 0.420 121.675 121.300 -0.075 0.000 2.825 262 W HA 0.053 4.715 4.660 0.002 0.000 0.243 262 W C 1.617 178.204 176.519 0.115 0.000 1.293 262 W CA 0.150 57.349 57.345 -0.244 0.000 1.403 262 W CB -0.293 29.083 29.460 -0.140 0.000 1.134 262 W HN 0.018 nan 8.180 nan 0.000 0.666 263 L N 0.116 121.505 121.223 0.277 0.000 2.592 263 L HA 0.279 4.621 4.340 0.003 0.000 0.227 263 L C 1.988 178.962 176.870 0.174 0.000 1.127 263 L CA 0.726 55.718 54.840 0.253 0.000 0.884 263 L CB -0.692 41.473 42.059 0.175 0.000 1.065 263 L HN 0.265 nan 8.230 nan 0.000 0.457 264 G N 0.232 109.099 108.800 0.111 0.000 2.179 264 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 264 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 264 G C 0.801 175.720 174.900 0.033 0.000 0.977 264 G CA 0.720 45.851 45.100 0.052 0.000 0.641 264 G HN 0.449 nan 8.290 nan 0.000 0.533 265 E N -0.239 119.991 120.200 0.050 0.000 2.008 265 E HA 0.052 4.404 4.350 0.003 0.000 0.191 265 E C 1.348 177.984 176.600 0.060 0.000 0.986 265 E CA 1.049 57.482 56.400 0.056 0.000 0.807 265 E CB -0.018 29.723 29.700 0.067 0.000 0.766 265 E HN 0.470 nan 8.360 nan 0.000 0.450 266 Q N 1.261 121.109 119.800 0.080 0.000 2.261 266 Q HA 0.264 4.606 4.340 0.003 0.000 0.252 266 Q C -0.729 175.372 176.000 0.169 0.000 0.915 266 Q CA -0.339 55.527 55.803 0.105 0.000 0.915 266 Q CB 0.931 29.738 28.738 0.115 0.000 1.204 266 Q HN 0.189 nan 8.270 nan 0.000 0.421 267 L N 0.993 122.295 121.223 0.131 0.000 2.439 267 L HA 0.838 5.180 4.340 0.003 0.000 0.259 267 L C -0.503 176.430 176.870 0.104 0.000 1.129 267 L CA -1.150 53.791 54.840 0.167 0.000 0.803 267 L CB 1.053 43.158 42.059 0.076 0.000 1.161 267 L HN 0.426 nan 8.230 nan 0.000 0.462 268 V N 0.694 120.642 119.914 0.056 0.000 2.735 268 V HA 0.651 4.773 4.120 0.003 0.000 0.310 268 V C -0.680 175.176 176.094 -0.396 0.000 1.061 268 V CA -0.304 61.825 62.300 -0.285 0.000 0.913 268 V CB 1.792 33.277 31.823 -0.563 0.000 1.005 268 V HN 1.073 nan 8.190 nan 0.000 0.428 269 c N 5.202 123.443 118.600 -0.598 0.000 2.779 269 c HA 0.765 5.336 4.570 0.003 0.000 0.314 269 c C -0.976 172.713 174.090 -0.668 0.000 1.231 269 c CA -0.989 55.068 56.329 -0.453 0.000 1.652 269 c CB 1.711 44.074 42.510 -0.244 0.000 2.198 269 c HN 0.906 nan 8.230 nan 0.000 0.483 270 W N 0.564 121.856 121.300 -0.014 0.000 3.031 270 W HA 0.419 5.081 4.660 0.004 0.000 0.337 270 W C -0.279 176.223 176.519 -0.027 0.000 1.187 270 W CA -0.470 56.860 57.345 -0.025 0.000 1.166 270 W CB 1.146 30.593 29.460 -0.022 0.000 1.437 270 W HN 0.731 nan 8.180 nan 0.000 0.551 271 Q N 1.733 121.650 119.800 0.195 0.000 2.283 271 Q HA 0.269 4.610 4.340 0.003 0.000 0.301 271 Q C 0.343 176.413 176.000 0.116 0.000 1.063 271 Q CA 0.197 56.065 55.803 0.108 0.000 0.952 271 Q CB 0.821 29.607 28.738 0.080 0.000 1.166 271 Q HN 0.447 nan 8.270 nan 0.000 0.381 272 A N 3.536 126.403 122.820 0.078 0.000 2.584 272 A HA 0.295 4.617 4.320 0.003 0.000 0.239 272 A C 1.258 178.891 177.584 0.083 0.000 1.043 272 A CA 0.824 52.908 52.037 0.078 0.000 0.756 272 A CB -0.698 18.331 19.000 0.047 0.000 0.963 272 A HN 1.453 nan 8.150 nan 0.000 0.511 273 G N 1.497 110.360 108.800 0.105 0.000 2.179 273 G HA2 -0.233 3.729 3.960 0.003 0.000 0.260 273 G HA3 -0.233 3.729 3.960 0.003 0.000 0.260 273 G C 0.778 175.719 174.900 0.069 0.000 0.977 273 G CA 1.272 46.429 45.100 0.097 0.000 0.641 273 G HN 2.242 nan 8.290 nan 0.000 0.533 274 T N -1.867 112.716 114.554 0.049 0.000 3.132 274 T HA 0.432 4.784 4.350 0.003 0.000 0.274 274 T C 0.756 175.336 174.700 -0.199 0.000 1.011 274 T CA 0.878 62.967 62.100 -0.019 0.000 0.899 274 T CB 0.402 69.287 68.868 0.027 0.000 1.089 274 T HN 0.342 nan 8.240 nan 0.000 0.543 275 T N 6.027 120.408 114.554 -0.289 0.000 2.831 275 T HA 0.175 4.526 4.350 0.003 0.000 0.291 275 T C -2.143 171.982 174.700 -0.959 0.000 0.981 275 T CA -0.540 61.035 62.100 -0.875 0.000 1.174 275 T CB 0.713 68.923 68.868 -1.096 0.000 0.929 275 T HN 0.241 nan 8.240 nan 0.000 0.532 276 P HA 0.104 nan 4.420 nan 0.000 0.226 276 P C 0.243 177.390 177.300 -0.255 0.000 1.783 276 P CA -0.290 62.495 63.100 -0.525 0.000 0.980 276 P CB -0.352 31.045 31.700 -0.505 0.000 1.967 277 W N 2.009 123.258 121.300 -0.086 0.000 2.331 277 W HA -0.259 4.402 4.660 0.002 0.000 0.291 277 W C 2.070 178.650 176.519 0.102 0.000 1.214 277 W CA 1.381 58.747 57.345 0.035 0.000 1.228 277 W CB -1.270 28.175 29.460 -0.025 0.000 1.135 277 W HN 0.319 nan 8.180 nan 0.000 0.537 278 N N 1.489 120.326 118.700 0.228 0.000 2.364 278 N HA -0.177 4.565 4.740 0.003 0.000 0.183 278 N C 1.486 177.037 175.510 0.068 0.000 1.022 278 N CA 1.709 54.839 53.050 0.133 0.000 0.883 278 N CB -0.926 37.588 38.487 0.045 0.000 0.965 278 N HN 0.378 nan 8.380 nan 0.000 0.438 279 I N -4.094 116.462 120.570 -0.023 0.000 3.578 279 I HA 0.275 4.447 4.170 0.003 0.000 0.295 279 I C -0.596 175.401 176.117 -0.200 0.000 1.280 279 I CA -0.329 60.879 61.300 -0.152 0.000 1.347 279 I CB -0.186 37.643 38.000 -0.286 0.000 1.051 279 I HN -0.158 nan 8.210 nan 0.000 0.460 280 F N 4.228 124.280 119.950 0.169 0.000 2.410 280 F HA 0.548 5.077 4.527 0.002 0.000 0.349 280 F C -2.061 173.893 175.800 0.256 0.000 1.117 280 F CA -2.871 55.285 58.000 0.261 0.000 1.104 280 F CB 0.571 39.738 39.000 0.278 0.000 1.122 280 F HN -0.128 nan 8.300 nan 0.000 0.483 281 P HA 0.159 nan 4.420 nan 0.000 0.274 281 P C -0.665 176.849 177.300 0.356 0.000 1.237 281 P CA -0.283 62.999 63.100 0.304 0.000 0.793 281 P CB 1.334 33.164 31.700 0.217 0.000 0.977 282 V N 0.156 120.210 119.914 0.234 0.000 2.732 282 V HA 0.390 4.511 4.120 0.003 0.000 0.297 282 V C 0.246 176.439 176.094 0.164 0.000 1.060 282 V CA -0.461 61.968 62.300 0.215 0.000 1.038 282 V CB 0.047 31.949 31.823 0.131 0.000 1.003 282 V HN 0.277 nan 8.190 nan 0.000 0.481 283 I N 3.261 123.922 120.570 0.151 0.000 2.354 283 I HA 0.404 4.576 4.170 0.003 0.000 0.292 283 I C 0.220 176.329 176.117 -0.014 0.000 0.989 283 I CA -0.019 61.305 61.300 0.040 0.000 1.188 283 I CB 1.791 39.785 38.000 -0.010 0.000 1.342 283 I HN 0.679 nan 8.210 nan 0.000 0.457 284 S N 7.186 122.848 115.700 -0.064 0.000 2.438 284 S HA 0.567 5.039 4.470 0.003 0.000 0.316 284 S C -0.329 174.145 174.600 -0.209 0.000 1.084 284 S CA -0.595 57.499 58.200 -0.176 0.000 1.107 284 S CB 0.729 63.811 63.200 -0.196 0.000 0.981 284 S HN 0.342 nan 8.310 nan 0.000 0.466 285 L N 4.178 125.209 121.223 -0.321 0.000 2.265 285 L HA 0.468 4.810 4.340 0.003 0.000 0.289 285 L C -1.118 175.455 176.870 -0.495 0.000 1.033 285 L CA -0.769 53.869 54.840 -0.336 0.000 0.814 285 L CB 0.361 42.218 42.059 -0.336 0.000 1.203 285 L HN 0.577 nan 8.230 nan 0.000 0.423 286 Y N 3.972 123.980 120.300 -0.487 0.000 2.327 286 Y HA 0.455 5.006 4.550 0.003 0.000 0.336 286 Y C 0.140 175.716 175.900 -0.541 0.000 1.035 286 Y CA -0.328 57.444 58.100 -0.546 0.000 1.165 286 Y CB 1.026 39.209 38.460 -0.461 0.000 1.181 286 Y HN 0.389 nan 8.280 nan 0.000 0.494 287 L N 4.327 125.137 121.223 -0.688 0.000 2.325 287 L HA 0.457 4.799 4.340 0.003 0.000 0.278 287 L C 0.107 176.714 176.870 -0.437 0.000 1.023 287 L CA -0.924 53.538 54.840 -0.630 0.000 0.811 287 L CB 1.558 43.044 42.059 -0.955 0.000 1.249 287 L HN 0.621 nan 8.230 nan 0.000 0.431 288 M N 1.771 121.275 119.600 -0.160 0.000 2.252 288 M HA 0.162 4.643 4.480 0.003 0.000 0.348 288 M C 0.621 176.981 176.300 0.100 0.000 1.334 288 M CA 0.205 55.501 55.300 -0.008 0.000 1.071 288 M CB 0.616 33.240 32.600 0.039 0.000 1.763 288 M HN 0.705 nan 8.290 nan 0.000 0.452 289 G N 3.453 112.362 108.800 0.181 0.000 2.539 289 G HA2 0.118 4.079 3.960 0.003 0.000 0.258 289 G HA3 0.118 4.079 3.960 0.003 0.000 0.258 289 G C 0.268 175.310 174.900 0.235 0.000 1.202 289 G CA -0.484 44.803 45.100 0.312 0.000 0.851 289 G HN 0.943 nan 8.290 nan 0.000 0.556 290 E N -1.052 119.297 120.200 0.248 0.000 2.160 290 E HA -0.090 4.261 4.350 0.003 0.000 0.195 290 E C 0.461 177.136 176.600 0.126 0.000 0.991 290 E CA 0.757 57.254 56.400 0.162 0.000 0.810 290 E CB 0.037 29.815 29.700 0.130 0.000 0.742 290 E HN 0.136 nan 8.360 nan 0.000 0.466 291 V N 0.624 120.624 119.914 0.145 0.000 2.680 291 V HA 0.043 4.164 4.120 0.003 0.000 0.309 291 V C 0.957 177.137 176.094 0.143 0.000 1.052 291 V CA -0.264 62.108 62.300 0.119 0.000 0.908 291 V CB 1.853 33.737 31.823 0.102 0.000 1.001 291 V HN 0.163 nan 8.190 nan 0.000 0.431 292 T N -1.036 113.587 114.554 0.113 0.000 3.148 292 T HA -0.036 4.316 4.350 0.003 0.000 0.253 292 T C 0.932 175.704 174.700 0.121 0.000 1.134 292 T CA 0.630 62.798 62.100 0.115 0.000 1.051 292 T CB -0.464 68.454 68.868 0.082 0.000 0.959 292 T HN 0.708 nan 8.240 nan 0.000 0.525 293 N N 1.051 119.825 118.700 0.122 0.000 2.270 293 N HA 0.018 4.760 4.740 0.003 0.000 0.198 293 N C 0.649 176.263 175.510 0.172 0.000 1.117 293 N CA -0.224 52.900 53.050 0.123 0.000 0.845 293 N CB -0.012 38.529 38.487 0.090 0.000 0.980 293 N HN 0.521 nan 8.380 nan 0.000 0.486 294 Q N 0.100 120.037 119.800 0.229 0.000 2.158 294 Q HA 0.294 4.635 4.340 0.003 0.000 0.306 294 Q C -0.579 175.697 176.000 0.460 0.000 0.878 294 Q CA -0.278 55.742 55.803 0.363 0.000 1.136 294 Q CB 0.903 29.850 28.738 0.349 0.000 1.253 294 Q HN 0.124 nan 8.270 nan 0.000 0.441 295 S N 1.089 116.993 115.700 0.340 0.000 2.617 295 S HA 0.554 5.025 4.470 0.003 0.000 0.259 295 S C -0.182 174.622 174.600 0.340 0.000 1.301 295 S CA -0.216 58.170 58.200 0.310 0.000 0.984 295 S CB 0.325 63.623 63.200 0.163 0.000 0.954 295 S HN 0.386 nan 8.310 nan 0.000 0.572 296 F N -1.370 118.564 119.950 -0.027 0.000 2.686 296 F HA 0.756 5.285 4.527 0.002 0.000 0.311 296 F C -0.736 174.780 175.800 -0.474 0.000 1.128 296 F CA -1.529 56.303 58.000 -0.279 0.000 0.946 296 F CB 1.299 39.946 39.000 -0.587 0.000 1.336 296 F HN 0.548 nan 8.300 nan 0.000 0.457 297 R N 2.288 122.429 120.500 -0.599 0.000 2.711 297 R HA 0.849 5.190 4.340 0.003 0.000 0.284 297 R C -1.244 174.718 176.300 -0.563 0.000 0.968 297 R CA -0.895 54.620 56.100 -0.975 0.000 0.924 297 R CB 2.440 31.706 30.300 -1.723 0.000 1.162 297 R HN 0.972 nan 8.270 nan 0.000 0.465 298 I N -0.776 119.423 120.570 -0.618 0.000 2.441 298 I HA 0.512 4.684 4.170 0.003 0.000 0.295 298 I C -0.999 174.947 176.117 -0.284 0.000 0.994 298 I CA -0.752 60.243 61.300 -0.508 0.000 1.144 298 I CB 2.467 39.894 38.000 -0.955 0.000 1.314 298 I HN 0.510 nan 8.210 nan 0.000 0.445 299 T N 6.828 121.386 114.554 0.006 0.000 2.807 299 T HA 0.569 4.921 4.350 0.003 0.000 0.279 299 T C -0.190 174.638 174.700 0.213 0.000 0.993 299 T CA -0.377 61.756 62.100 0.055 0.000 0.970 299 T CB 1.463 70.349 68.868 0.031 0.000 0.950 299 T HN 0.335 nan 8.240 nan 0.000 0.441 300 I N 4.112 124.777 120.570 0.158 0.000 2.339 300 I HA 0.378 4.550 4.170 0.003 0.000 0.290 300 I C 0.197 176.417 176.117 0.171 0.000 0.994 300 I CA -0.866 60.550 61.300 0.193 0.000 1.191 300 I CB 0.989 39.118 38.000 0.216 0.000 1.343 300 I HN 0.493 nan 8.210 nan 0.000 0.458 301 L N 7.911 129.170 121.223 0.060 0.000 2.439 301 L HA 0.302 4.643 4.340 0.003 0.000 0.261 301 L C -0.936 175.822 176.870 -0.186 0.000 1.153 301 L CA -1.374 53.448 54.840 -0.029 0.000 0.808 301 L CB 0.622 42.594 42.059 -0.144 0.000 1.126 301 L HN 0.346 nan 8.230 nan 0.000 0.460 302 P HA -0.178 nan 4.420 nan 0.000 0.221 302 P C 0.894 177.829 177.300 -0.608 0.000 1.145 302 P CA 1.117 63.671 63.100 -0.909 0.000 0.795 302 P CB 0.259 31.791 31.700 -0.280 0.000 0.775 303 Q N -0.315 119.124 119.800 -0.601 0.000 2.364 303 Q HA -0.134 4.207 4.340 0.003 0.000 0.209 303 Q C 2.337 178.175 176.000 -0.269 0.000 0.977 303 Q CA 1.394 56.808 55.803 -0.649 0.000 0.885 303 Q CB -0.570 27.689 28.738 -0.798 0.000 0.941 303 Q HN 0.465 nan 8.270 nan 0.000 0.464 304 Q N -1.395 118.276 119.800 -0.215 0.000 2.165 304 Q HA -0.065 4.277 4.340 0.003 0.000 0.197 304 Q C 1.124 177.143 176.000 0.032 0.000 0.952 304 Q CA 1.037 56.811 55.803 -0.049 0.000 0.848 304 Q CB 0.161 28.906 28.738 0.012 0.000 0.931 304 Q HN 0.681 nan 8.270 nan 0.000 0.470 305 Y N -1.417 118.892 120.300 0.016 0.000 2.457 305 Y HA 0.371 4.922 4.550 0.003 0.000 0.263 305 Y C 0.061 175.962 175.900 0.003 0.000 1.164 305 Y CA -0.305 57.784 58.100 -0.018 0.000 1.274 305 Y CB 0.030 38.463 38.460 -0.044 0.000 1.097 305 Y HN -0.179 nan 8.280 nan 0.000 0.523 306 L N 3.289 124.484 121.223 -0.046 0.000 2.264 306 L HA 0.434 4.776 4.340 0.003 0.000 0.287 306 L C 0.093 177.088 176.870 0.207 0.000 1.039 306 L CA -0.530 54.355 54.840 0.075 0.000 0.829 306 L CB 1.044 43.008 42.059 -0.158 0.000 1.211 306 L HN 0.127 nan 8.230 nan 0.000 0.427 307 R N 5.846 126.495 120.500 0.248 0.000 2.308 307 R HA 0.338 4.679 4.340 0.003 0.000 0.305 307 R C -2.309 174.210 176.300 0.365 0.000 1.053 307 R CA -1.487 54.766 56.100 0.256 0.000 0.957 307 R CB 1.050 31.444 30.300 0.157 0.000 1.022 307 R HN 0.239 nan 8.270 nan 0.000 0.461 308 P HA -0.014 nan 4.420 nan 0.000 0.268 308 P C -0.924 176.414 177.300 0.064 0.000 1.204 308 P CA -0.020 63.184 63.100 0.174 0.000 0.768 308 P CB 1.035 32.832 31.700 0.162 0.000 0.842 309 V N 0.136 120.036 119.914 -0.023 0.000 2.925 309 V HA 0.465 4.586 4.120 0.003 0.000 0.311 309 V C -0.191 175.869 176.094 -0.056 0.000 1.104 309 V CA -1.229 61.062 62.300 -0.015 0.000 0.954 309 V CB 1.990 33.820 31.823 0.012 0.000 1.022 309 V HN 0.424 nan 8.190 nan 0.000 0.427 310 E N 1.846 122.024 120.200 -0.036 0.000 2.384 310 E HA 0.136 4.487 4.350 0.003 0.000 0.266 310 E C -0.885 175.687 176.600 -0.046 0.000 1.012 310 E CA -0.210 56.165 56.400 -0.042 0.000 0.901 310 E CB 0.805 30.488 29.700 -0.027 0.000 0.967 310 E HN 0.786 nan 8.360 nan 0.000 0.435 311 D N 2.465 122.832 120.400 -0.055 0.000 2.338 311 D HA -0.010 4.632 4.640 0.003 0.000 0.255 311 D C 0.887 177.165 176.300 -0.036 0.000 1.237 311 D CA -0.407 53.562 54.000 -0.052 0.000 0.883 311 D CB 1.200 41.963 40.800 -0.060 0.000 1.087 311 D HN 0.300 nan 8.370 nan 0.000 0.485 312 V N 2.090 121.986 119.914 -0.030 0.000 3.383 312 V HA 0.189 4.311 4.120 0.003 0.000 0.272 312 V C 0.951 177.032 176.094 -0.023 0.000 1.181 312 V CA 0.669 62.955 62.300 -0.023 0.000 1.171 312 V CB -1.238 30.574 31.823 -0.017 0.000 0.800 312 V HN 0.487 nan 8.190 nan 0.000 0.515 313 A N 0.206 123.009 122.820 -0.028 0.000 2.239 313 A HA 0.535 4.857 4.320 0.003 0.000 0.303 313 A C 1.291 178.860 177.584 -0.025 0.000 1.114 313 A CA 0.400 52.420 52.037 -0.027 0.000 0.871 313 A CB 0.725 19.705 19.000 -0.035 0.000 1.201 313 A HN 0.262 nan 8.150 nan 0.000 0.506 314 T N -0.105 114.435 114.554 -0.023 0.000 3.148 314 T HA 0.141 4.493 4.350 0.003 0.000 0.253 314 T C 0.615 175.303 174.700 -0.020 0.000 1.134 314 T CA 0.919 63.007 62.100 -0.019 0.000 1.051 314 T CB -0.607 68.251 68.868 -0.016 0.000 0.959 314 T HN 0.505 nan 8.240 nan 0.000 0.525 315 S N 1.380 117.065 115.700 -0.025 0.000 2.646 315 S HA 0.363 4.835 4.470 0.003 0.000 0.276 315 S C -0.013 174.572 174.600 -0.024 0.000 1.222 315 S CA -0.630 57.556 58.200 -0.024 0.000 1.014 315 S CB 1.335 64.516 63.200 -0.030 0.000 0.991 315 S HN 0.407 nan 8.310 nan 0.000 0.533 316 Q N 1.695 121.484 119.800 -0.017 0.000 2.916 316 Q HA 0.246 4.587 4.340 0.003 0.000 0.314 316 Q C -1.203 174.790 176.000 -0.011 0.000 1.194 316 Q CA -0.304 55.490 55.803 -0.015 0.000 1.079 316 Q CB 0.264 28.997 28.738 -0.008 0.000 1.322 316 Q HN 0.507 nan 8.270 nan 0.000 0.500 317 D N 0.355 120.741 120.400 -0.023 0.000 2.326 317 D HA 0.207 4.848 4.640 0.003 0.000 0.251 317 D C -0.555 175.722 176.300 -0.040 0.000 1.023 317 D CA -0.416 53.575 54.000 -0.014 0.000 0.966 317 D CB 1.028 41.810 40.800 -0.030 0.000 1.156 317 D HN 0.053 nan 8.370 nan 0.000 0.494 318 D N 0.391 120.786 120.400 -0.008 0.000 2.316 318 D HA 0.236 4.878 4.640 0.003 0.000 0.245 318 D C -0.451 175.671 176.300 -0.297 0.000 1.171 318 D CA -0.033 53.893 54.000 -0.124 0.000 0.856 318 D CB 0.427 41.270 40.800 0.072 0.000 1.090 318 D HN 0.168 nan 8.370 nan 0.000 0.476 319 c N 2.832 121.117 118.600 -0.525 0.000 2.529 319 c HA 0.663 5.235 4.570 0.003 0.000 0.329 319 c C -0.625 173.084 174.090 -0.635 0.000 1.194 319 c CA -0.770 55.297 56.329 -0.436 0.000 1.779 319 c CB 0.281 42.668 42.510 -0.204 0.000 2.322 319 c HN 0.547 nan 8.230 nan 0.000 0.500 320 Y N -0.097 120.267 120.300 0.106 0.000 2.571 320 Y HA 0.531 5.082 4.550 0.003 0.000 0.341 320 Y C -0.061 175.955 175.900 0.194 0.000 1.076 320 Y CA -0.947 57.253 58.100 0.167 0.000 1.029 320 Y CB 1.314 39.913 38.460 0.232 0.000 1.308 320 Y HN 0.450 nan 8.280 nan 0.000 0.461 321 K N 1.304 121.889 120.400 0.310 0.000 2.203 321 K HA 0.383 4.705 4.320 0.003 0.000 0.251 321 K C -1.344 175.337 176.600 0.135 0.000 0.944 321 K CA -0.976 55.422 56.287 0.185 0.000 0.829 321 K CB 1.729 34.288 32.500 0.099 0.000 1.125 321 K HN 0.519 nan 8.250 nan 0.000 0.430 322 F N 2.056 121.782 119.950 -0.373 0.000 2.533 322 F HA 0.093 4.622 4.527 0.002 0.000 0.378 322 F C 0.498 176.247 175.800 -0.086 0.000 1.070 322 F CA -0.444 57.334 58.000 -0.370 0.000 1.172 322 F CB 0.337 38.817 39.000 -0.868 0.000 1.085 322 F HN 0.621 nan 8.300 nan 0.000 0.552 323 A N 7.892 130.566 122.820 -0.242 0.000 2.684 323 A HA 0.398 4.719 4.320 0.003 0.000 0.288 323 A C 0.092 177.495 177.584 -0.302 0.000 1.337 323 A CA -0.253 51.681 52.037 -0.170 0.000 0.946 323 A CB -1.036 17.958 19.000 -0.009 0.000 1.093 323 A HN 0.613 nan 8.150 nan 0.000 0.543 324 I N 0.558 120.711 120.570 -0.694 0.000 2.406 324 I HA 0.335 4.507 4.170 0.003 0.000 0.290 324 I C -0.372 175.717 176.117 -0.047 0.000 0.999 324 I CA -0.227 60.810 61.300 -0.439 0.000 1.124 324 I CB 2.145 39.744 38.000 -0.668 0.000 1.289 324 I HN 0.070 nan 8.210 nan 0.000 0.441 325 S N 4.569 120.301 115.700 0.053 0.000 2.566 325 S HA 0.386 4.858 4.470 0.003 0.000 0.298 325 S C -0.673 173.757 174.600 -0.283 0.000 1.083 325 S CA -0.691 57.484 58.200 -0.041 0.000 0.978 325 S CB 2.056 65.211 63.200 -0.075 0.000 1.073 325 S HN 0.627 nan 8.310 nan 0.000 0.491 326 Q N 1.216 120.513 119.800 -0.839 0.000 2.288 326 Q HA 0.504 4.846 4.340 0.003 0.000 0.254 326 Q C -0.620 175.183 176.000 -0.329 0.000 0.932 326 Q CA -0.171 55.123 55.803 -0.848 0.000 0.902 326 Q CB 0.874 28.935 28.738 -1.128 0.000 1.203 326 Q HN 0.607 nan 8.270 nan 0.000 0.415 327 S N 1.450 117.041 115.700 -0.182 0.000 2.566 327 S HA 0.427 4.899 4.470 0.003 0.000 0.298 327 S C -0.031 174.513 174.600 -0.093 0.000 1.083 327 S CA -0.203 57.926 58.200 -0.118 0.000 0.978 327 S CB 1.572 64.717 63.200 -0.092 0.000 1.073 327 S HN 0.730 nan 8.310 nan 0.000 0.491 328 S N 0.860 116.503 115.700 -0.095 0.000 2.578 328 S HA 0.159 4.631 4.470 0.003 0.000 0.231 328 S C 0.603 175.109 174.600 -0.157 0.000 0.994 328 S CA 0.305 58.449 58.200 -0.093 0.000 0.956 328 S CB -0.163 63.002 63.200 -0.059 0.000 0.870 328 S HN 0.897 nan 8.310 nan 0.000 0.494 329 T N -1.887 112.565 114.554 -0.170 0.000 3.380 329 T HA 0.633 4.984 4.350 0.003 0.000 0.289 329 T C 0.726 175.274 174.700 -0.252 0.000 1.012 329 T CA 0.009 61.981 62.100 -0.213 0.000 0.944 329 T CB 0.060 68.832 68.868 -0.159 0.000 1.172 329 T HN 1.297 nan 8.240 nan 0.000 0.502 330 G N 0.981 109.631 108.800 -0.250 0.000 2.603 330 G HA2 0.013 3.975 3.960 0.003 0.000 0.686 330 G HA3 0.013 3.975 3.960 0.003 0.000 0.686 330 G C -0.487 174.339 174.900 -0.123 0.000 1.286 330 G CA -0.687 44.288 45.100 -0.209 0.000 0.871 330 G HN 0.467 nan 8.290 nan 0.000 0.568 331 T N -0.011 114.500 114.554 -0.071 0.000 2.901 331 T HA 0.477 4.828 4.350 0.003 0.000 0.301 331 T C 0.406 175.068 174.700 -0.063 0.000 1.012 331 T CA 0.196 62.275 62.100 -0.036 0.000 1.135 331 T CB 1.286 70.155 68.868 0.002 0.000 0.936 331 T HN 1.142 nan 8.240 nan 0.000 0.539 332 V N 5.002 124.890 119.914 -0.043 0.000 2.409 332 V HA 0.304 4.425 4.120 0.003 0.000 0.290 332 V C 0.002 176.099 176.094 0.006 0.000 1.017 332 V CA -0.679 61.602 62.300 -0.033 0.000 0.841 332 V CB 1.368 33.167 31.823 -0.040 0.000 1.003 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.638 124.257 119.600 0.032 0.000 2.497 333 M HA 0.360 4.841 4.480 0.003 0.000 0.336 333 M C 1.010 177.365 176.300 0.091 0.000 1.378 333 M CA 0.195 55.532 55.300 0.061 0.000 1.375 333 M CB 0.411 33.059 32.600 0.080 0.000 1.337 333 M HN 0.803 nan 8.290 nan 0.000 0.461 334 G N 0.942 109.787 108.800 0.076 0.000 2.509 334 G HA2 0.481 4.442 3.960 0.003 0.000 0.269 334 G HA3 0.481 4.442 3.960 0.003 0.000 0.269 334 G C 0.883 175.847 174.900 0.107 0.000 1.416 334 G CA 0.018 45.168 45.100 0.083 0.000 1.052 334 G HN 0.698 nan 8.290 nan 0.000 0.542 335 A N -1.102 121.785 122.820 0.112 0.000 1.940 335 A HA -0.030 4.292 4.320 0.003 0.000 0.219 335 A C 2.555 180.220 177.584 0.134 0.000 1.176 335 A CA 2.860 54.977 52.037 0.134 0.000 0.631 335 A CB -0.951 18.177 19.000 0.214 0.000 0.814 335 A HN 1.313 nan 8.150 nan 0.000 0.446 336 V N -2.265 117.722 119.914 0.121 0.000 2.759 336 V HA -0.147 3.974 4.120 0.003 0.000 0.256 336 V C 1.999 178.173 176.094 0.133 0.000 1.080 336 V CA 1.523 63.893 62.300 0.117 0.000 1.101 336 V CB -0.836 31.050 31.823 0.105 0.000 0.698 336 V HN 0.414 nan 8.190 nan 0.000 0.477 337 I N -0.114 120.548 120.570 0.153 0.000 2.277 337 I HA -0.043 4.129 4.170 0.003 0.000 0.243 337 I C 2.648 178.969 176.117 0.339 0.000 1.094 337 I CA 1.764 63.198 61.300 0.223 0.000 1.393 337 I CB -0.893 37.207 38.000 0.167 0.000 1.078 337 I HN 0.321 nan 8.210 nan 0.000 0.417 338 M N 0.199 119.953 119.600 0.257 0.000 2.296 338 M HA -0.164 4.317 4.480 0.003 0.000 0.265 338 M C 1.965 178.370 176.300 0.174 0.000 1.064 338 M CA 1.357 56.818 55.300 0.268 0.000 1.109 338 M CB -0.416 32.265 32.600 0.136 0.000 1.396 338 M HN 0.196 nan 8.290 nan 0.000 0.430 339 E N 0.232 120.478 120.200 0.077 0.000 2.209 339 E HA -0.149 4.203 4.350 0.003 0.000 0.196 339 E C 2.063 178.565 176.600 -0.163 0.000 0.993 339 E CA 0.999 57.385 56.400 -0.024 0.000 0.819 339 E CB -0.279 29.438 29.700 0.028 0.000 0.745 339 E HN 0.642 nan 8.360 nan 0.000 0.477 340 G N 0.023 108.616 108.800 -0.344 0.000 2.470 340 G HA2 -0.128 3.833 3.960 0.003 0.000 0.220 340 G HA3 -0.128 3.833 3.960 0.003 0.000 0.220 340 G C 0.268 174.591 174.900 -0.962 0.000 1.121 340 G CA 0.484 44.995 45.100 -0.981 0.000 0.766 340 G HN 0.050 nan 8.290 nan 0.000 0.553 341 F N -3.071 116.918 119.950 0.065 0.000 2.599 341 F HA 0.468 4.996 4.527 0.003 0.000 0.311 341 F C -0.940 174.901 175.800 0.069 0.000 1.076 341 F CA -1.653 56.402 58.000 0.090 0.000 0.937 341 F CB 1.530 40.639 39.000 0.182 0.000 1.282 341 F HN -0.117 nan 8.300 nan 0.000 0.460 342 Y N 2.377 122.723 120.300 0.076 0.000 2.350 342 Y HA 0.641 5.193 4.550 0.003 0.000 0.340 342 Y C -0.936 174.818 175.900 -0.244 0.000 1.006 342 Y CA -1.303 56.741 58.100 -0.093 0.000 1.166 342 Y CB 0.864 39.247 38.460 -0.128 0.000 1.168 342 Y HN 0.294 nan 8.280 nan 0.000 0.502 343 V N 7.455 127.034 119.914 -0.559 0.000 2.378 343 V HA 0.352 4.474 4.120 0.003 0.000 0.288 343 V C -0.751 174.789 176.094 -0.925 0.000 1.016 343 V CA -1.011 60.787 62.300 -0.838 0.000 0.840 343 V CB 1.413 32.825 31.823 -0.685 0.000 0.994 343 V HN 0.539 nan 8.190 nan 0.000 0.431 344 V N 5.654 124.952 119.914 -1.026 0.000 2.350 344 V HA 0.423 4.545 4.120 0.003 0.000 0.276 344 V C -0.407 175.189 176.094 -0.830 0.000 1.028 344 V CA -0.301 61.526 62.300 -0.789 0.000 0.860 344 V CB 1.073 32.538 31.823 -0.596 0.000 0.990 344 V HN 0.708 nan 8.190 nan 0.000 0.453 345 F N 2.999 122.424 119.950 -0.875 0.000 2.406 345 F HA 0.288 4.816 4.527 0.003 0.000 0.358 345 F C 0.761 176.182 175.800 -0.632 0.000 1.161 345 F CA -0.392 57.031 58.000 -0.963 0.000 1.185 345 F CB 0.558 38.435 39.000 -1.871 0.000 1.421 345 F HN 0.428 nan 8.300 nan 0.000 0.576 346 D N 3.301 123.569 120.400 -0.219 0.000 2.563 346 D HA 0.129 4.771 4.640 0.003 0.000 0.222 346 D C 1.391 177.708 176.300 0.029 0.000 1.145 346 D CA 0.023 53.974 54.000 -0.083 0.000 1.001 346 D CB 0.250 41.011 40.800 -0.065 0.000 1.049 346 D HN 0.440 nan 8.370 nan 0.000 0.515 347 R N 1.505 122.059 120.500 0.089 0.000 2.091 347 R HA -0.129 4.213 4.340 0.003 0.000 0.238 347 R C 2.136 178.549 176.300 0.187 0.000 1.136 347 R CA 1.536 57.782 56.100 0.244 0.000 0.959 347 R CB -0.139 30.342 30.300 0.303 0.000 0.856 347 R HN 0.359 nan 8.270 nan 0.000 0.437 348 A N 1.166 124.067 122.820 0.134 0.000 1.948 348 A HA -0.180 4.141 4.320 0.003 0.000 0.220 348 A C 1.784 179.400 177.584 0.053 0.000 1.177 348 A CA 1.472 53.567 52.037 0.096 0.000 0.636 348 A CB -0.244 18.801 19.000 0.075 0.000 0.815 348 A HN 0.250 nan 8.150 nan 0.000 0.449 349 R N -1.418 119.095 120.500 0.021 0.000 2.509 349 R HA 0.189 4.530 4.340 0.003 0.000 0.300 349 R C -0.483 175.820 176.300 0.006 0.000 0.985 349 R CA -0.110 55.978 56.100 -0.019 0.000 1.092 349 R CB 0.234 30.473 30.300 -0.101 0.000 1.237 349 R HN 0.396 nan 8.270 nan 0.000 0.546 350 K N 1.711 122.150 120.400 0.065 0.000 3.257 350 K HA -0.238 4.084 4.320 0.003 0.000 0.270 350 K C -0.706 175.952 176.600 0.098 0.000 0.984 350 K CA 1.006 57.354 56.287 0.103 0.000 0.739 350 K CB -1.197 31.343 32.500 0.067 0.000 1.351 350 K HN 0.474 nan 8.250 nan 0.000 0.463 351 R N -0.822 119.731 120.500 0.087 0.000 2.710 351 R HA 0.683 5.025 4.340 0.003 0.000 0.270 351 R C -0.996 175.354 176.300 0.084 0.000 1.021 351 R CA -1.136 55.030 56.100 0.110 0.000 0.889 351 R CB 1.326 31.667 30.300 0.068 0.000 1.243 351 R HN 0.057 nan 8.270 nan 0.000 0.464 352 I N 1.065 121.685 120.570 0.084 0.000 2.436 352 I HA 0.460 4.632 4.170 0.003 0.000 0.289 352 I C 0.084 176.084 176.117 -0.195 0.000 1.010 352 I CA -0.871 60.300 61.300 -0.214 0.000 1.098 352 I CB 2.308 40.087 38.000 -0.368 0.000 1.266 352 I HN 0.872 nan 8.210 nan 0.000 0.434 353 G N 5.129 113.579 108.800 -0.582 0.000 2.389 353 G HA2 0.721 4.683 3.960 0.003 0.000 0.328 353 G HA3 0.721 4.683 3.960 0.003 0.000 0.328 353 G C -1.331 173.024 174.900 -0.909 0.000 1.133 353 G CA -0.239 44.262 45.100 -0.999 0.000 0.891 353 G HN 0.329 nan 8.290 nan 0.000 0.485 354 F N 0.415 120.000 119.950 -0.607 0.000 2.529 354 F HA 0.718 5.246 4.527 0.002 0.000 0.320 354 F C 0.425 176.038 175.800 -0.311 0.000 1.118 354 F CA -0.517 57.250 58.000 -0.388 0.000 0.915 354 F CB 2.675 41.510 39.000 -0.275 0.000 1.161 354 F HN 0.714 nan 8.300 nan 0.000 0.445 355 A N 1.651 124.477 122.820 0.010 0.000 2.556 355 A HA 0.773 5.095 4.320 0.003 0.000 0.294 355 A C -1.340 176.451 177.584 0.344 0.000 1.091 355 A CA -0.865 51.245 52.037 0.121 0.000 0.704 355 A CB 1.180 20.137 19.000 -0.071 0.000 1.300 355 A HN 0.448 nan 8.150 nan 0.000 0.406 356 V N 1.783 121.892 119.914 0.325 0.000 2.540 356 V HA 0.213 4.335 4.120 0.003 0.000 0.297 356 V C 1.207 177.372 176.094 0.119 0.000 1.024 356 V CA 0.559 62.999 62.300 0.234 0.000 1.105 356 V CB 0.946 32.827 31.823 0.097 0.000 0.938 356 V HN 0.932 nan 8.190 nan 0.000 0.482 357 S N 4.248 119.971 115.700 0.037 0.000 2.580 357 S HA 0.406 4.877 4.470 0.003 0.000 0.274 357 S C 1.371 175.890 174.600 -0.134 0.000 1.329 357 S CA -0.088 58.099 58.200 -0.021 0.000 1.036 357 S CB 1.399 64.559 63.200 -0.066 0.000 0.919 357 S HN 0.980 nan 8.310 nan 0.000 0.515 358 A N 2.527 125.254 122.820 -0.155 0.000 2.019 358 A HA -0.061 4.261 4.320 0.003 0.000 0.219 358 A C 1.850 179.353 177.584 -0.135 0.000 1.164 358 A CA 1.424 53.358 52.037 -0.173 0.000 0.644 358 A CB -1.198 17.704 19.000 -0.164 0.000 0.805 358 A HN 1.283 nan 8.150 nan 0.000 0.449 359 c N -0.139 118.315 118.600 -0.244 0.000 2.404 359 c HA 0.538 5.109 4.570 0.003 0.000 0.325 359 c C 0.943 174.821 174.090 -0.354 0.000 1.363 359 c CA -0.664 55.337 56.329 -0.547 0.000 1.775 359 c CB -2.821 39.030 42.510 -1.099 0.000 2.254 359 c HN 0.688 nan 8.230 nan 0.000 0.568 360 H N -0.682 118.232 119.070 -0.259 0.000 2.767 360 H HA 0.476 5.033 4.556 0.002 0.000 0.380 360 H C -0.419 174.848 175.328 -0.103 0.000 1.409 360 H CA -0.646 55.262 56.048 -0.233 0.000 1.463 360 H CB 0.363 29.972 29.762 -0.254 0.000 1.514 360 H HN 0.138 nan 8.280 nan 0.000 0.619 361 V N 1.866 121.557 119.914 -0.371 0.000 2.406 361 V HA 0.056 4.178 4.120 0.003 0.000 0.272 361 V C 0.096 175.887 176.094 -0.505 0.000 1.043 361 V CA -0.407 61.696 62.300 -0.328 0.000 0.915 361 V CB 0.434 32.105 31.823 -0.253 0.000 0.988 361 V HN 0.693 nan 8.190 nan 0.000 0.466 362 H N 3.154 121.973 119.070 -0.418 0.000 2.489 362 H HA 0.544 5.102 4.556 0.003 0.000 0.322 362 H C -0.656 174.483 175.328 -0.314 0.000 1.091 362 H CA -0.505 55.319 56.048 -0.374 0.000 1.291 362 H CB 1.750 31.341 29.762 -0.285 0.000 1.436 362 H HN 0.809 nan 8.280 nan 0.000 0.480 363 D N 1.313 121.694 120.400 -0.031 0.000 2.419 363 D HA 0.137 4.779 4.640 0.003 0.000 0.234 363 D C 1.017 177.251 176.300 -0.110 0.000 1.014 363 D CA -0.433 53.488 54.000 -0.132 0.000 0.919 363 D CB 1.538 42.269 40.800 -0.115 0.000 1.366 363 D HN 0.377 nan 8.370 nan 0.000 0.490 364 E N 1.373 121.493 120.200 -0.132 0.000 2.085 364 E HA -0.128 4.223 4.350 0.003 0.000 0.194 364 E C 0.790 177.074 176.600 -0.527 0.000 0.994 364 E CA 1.301 57.490 56.400 -0.351 0.000 0.801 364 E CB 0.028 29.550 29.700 -0.296 0.000 0.743 364 E HN 0.555 nan 8.360 nan 0.000 0.453 365 F N -1.173 118.776 119.950 -0.000 0.000 2.767 365 F HA 0.264 4.792 4.527 0.001 0.000 0.323 365 F C 0.816 176.635 175.800 0.031 0.000 1.091 365 F CA -0.215 57.796 58.000 0.018 0.000 1.192 365 F CB 0.877 39.891 39.000 0.023 0.000 1.056 365 F HN -0.346 nan 8.300 nan 0.000 0.571 366 R N -0.211 120.388 120.500 0.165 0.000 2.807 366 R HA 0.640 4.981 4.340 0.003 0.000 0.276 366 R C -0.750 175.596 176.300 0.077 0.000 0.979 366 R CA -0.625 55.545 56.100 0.118 0.000 0.928 366 R CB 2.071 32.434 30.300 0.105 0.000 1.191 366 R HN -0.026 nan 8.270 nan 0.000 0.471 367 T N -1.272 113.327 114.554 0.075 0.000 2.881 367 T HA 0.621 4.973 4.350 0.003 0.000 0.290 367 T C -0.049 174.683 174.700 0.055 0.000 1.000 367 T CA -0.940 61.195 62.100 0.058 0.000 0.978 367 T CB 1.794 70.723 68.868 0.102 0.000 0.997 367 T HN 0.670 nan 8.240 nan 0.000 0.443 368 A N 2.331 125.159 122.820 0.015 0.000 2.555 368 A HA 0.632 4.954 4.320 0.003 0.000 0.233 368 A C 0.672 178.340 177.584 0.140 0.000 1.060 368 A CA 0.071 52.138 52.037 0.051 0.000 0.759 368 A CB -0.596 18.344 19.000 -0.100 0.000 0.995 368 A HN 1.814 nan 8.150 nan 0.000 0.506 369 A N 1.162 124.119 122.820 0.228 0.000 2.594 369 A HA 0.677 4.999 4.320 0.003 0.000 0.291 369 A C -1.112 176.617 177.584 0.242 0.000 1.105 369 A CA -0.444 51.719 52.037 0.212 0.000 0.694 369 A CB 1.462 20.528 19.000 0.110 0.000 1.291 369 A HN 1.396 nan 8.150 nan 0.000 0.410 370 V N 1.459 121.472 119.914 0.164 0.000 2.443 370 V HA 0.532 4.654 4.120 0.003 0.000 0.293 370 V C -0.556 175.489 176.094 -0.083 0.000 1.021 370 V CA -0.287 62.024 62.300 0.019 0.000 0.848 370 V CB 1.090 32.970 31.823 0.095 0.000 0.998 370 V HN 0.911 nan 8.190 nan 0.000 0.424 371 E N 2.590 122.655 120.200 -0.225 0.000 2.272 371 E HA 0.816 5.168 4.350 0.003 0.000 0.269 371 E C -0.051 176.284 176.600 -0.441 0.000 0.877 371 E CA -0.617 55.651 56.400 -0.221 0.000 0.755 371 E CB 2.889 32.606 29.700 0.029 0.000 1.192 371 E HN 0.854 nan 8.360 nan 0.000 0.422 372 G N 1.843 110.205 108.800 -0.729 0.000 2.606 372 G HA2 0.498 4.459 3.960 0.003 0.000 0.300 372 G HA3 0.498 4.459 3.960 0.003 0.000 0.300 372 G C -2.862 171.810 174.900 -0.381 0.000 1.360 372 G CA -0.868 43.715 45.100 -0.863 0.000 0.783 372 G HN 0.360 nan 8.290 nan 0.000 0.484 373 P HA 0.601 nan 4.420 nan 0.000 0.278 373 P C -1.472 175.630 177.300 -0.330 0.000 1.238 373 P CA -0.185 62.867 63.100 -0.079 0.000 0.794 373 P CB 1.066 32.857 31.700 0.152 0.000 0.955 374 F N -0.004 119.949 119.950 0.006 0.000 2.546 374 F HA 0.355 4.883 4.527 0.002 0.000 0.320 374 F C 0.252 176.092 175.800 0.066 0.000 1.076 374 F CA -1.039 56.992 58.000 0.052 0.000 0.928 374 F CB 2.089 41.160 39.000 0.118 0.000 1.189 374 F HN 0.026 nan 8.300 nan 0.000 0.465 375 V N 3.061 123.097 119.914 0.204 0.000 2.407 375 V HA 0.728 4.849 4.120 0.003 0.000 0.278 375 V C -0.323 175.842 176.094 0.118 0.000 1.037 375 V CA 0.189 62.570 62.300 0.135 0.000 0.900 375 V CB 1.052 32.924 31.823 0.081 0.000 0.983 375 V HN 0.945 nan 8.190 nan 0.000 0.459 376 T N 4.228 118.835 114.554 0.088 0.000 2.778 376 T HA 0.601 4.952 4.350 0.003 0.000 0.293 376 T C -0.221 174.497 174.700 0.031 0.000 1.144 376 T CA -0.938 61.185 62.100 0.039 0.000 1.010 376 T CB 1.029 69.913 68.868 0.027 0.000 1.325 376 T HN 0.530 nan 8.240 nan 0.000 0.515 377 L N 1.697 122.928 121.223 0.013 0.000 2.473 377 L HA 0.397 4.739 4.340 0.003 0.000 0.265 377 L C 0.629 177.518 176.870 0.032 0.000 1.243 377 L CA -0.310 54.541 54.840 0.019 0.000 0.822 377 L CB 0.026 42.092 42.059 0.013 0.000 1.101 377 L HN 0.916 nan 8.230 nan 0.000 0.507 378 D N -0.189 120.230 120.400 0.033 0.000 2.616 378 D HA 0.201 4.843 4.640 0.003 0.000 0.260 378 D C 0.654 176.979 176.300 0.042 0.000 1.158 378 D CA -0.747 53.278 54.000 0.041 0.000 1.085 378 D CB 0.758 41.581 40.800 0.038 0.000 1.222 378 D HN 0.517 nan 8.370 nan 0.000 0.626 379 M N -0.355 119.272 119.600 0.046 0.000 2.117 379 M HA -0.128 4.354 4.480 0.003 0.000 0.262 379 M C 1.240 177.563 176.300 0.039 0.000 1.065 379 M CA 1.667 56.996 55.300 0.050 0.000 1.114 379 M CB -0.126 32.504 32.600 0.051 0.000 1.361 379 M HN 0.358 nan 8.290 nan 0.000 0.408 380 E N 0.931 121.146 120.200 0.026 0.000 2.085 380 E HA -0.199 4.152 4.350 0.003 0.000 0.194 380 E C 1.673 178.281 176.600 0.013 0.000 0.994 380 E CA 1.691 58.099 56.400 0.013 0.000 0.801 380 E CB -0.636 29.069 29.700 0.007 0.000 0.743 380 E HN 0.601 nan 8.360 nan 0.000 0.453 381 D N -0.928 119.483 120.400 0.018 0.000 2.144 381 D HA -0.066 4.576 4.640 0.003 0.000 0.200 381 D C 1.306 177.620 176.300 0.023 0.000 0.978 381 D CA 1.011 55.019 54.000 0.013 0.000 0.833 381 D CB -0.006 40.802 40.800 0.013 0.000 0.961 381 D HN 0.251 nan 8.370 nan 0.000 0.470 382 c N 0.044 118.670 118.600 0.043 0.000 3.364 382 c HA 0.356 4.927 4.570 0.003 0.000 0.340 382 c C 1.370 175.521 174.090 0.102 0.000 1.336 382 c CA -0.556 55.813 56.329 0.067 0.000 1.778 382 c CB 0.094 42.652 42.510 0.079 0.000 2.398 382 c HN 0.159 nan 8.230 nan 0.000 0.667 383 G N -0.107 108.749 108.800 0.093 0.000 2.370 383 G HA2 0.395 4.357 3.960 0.003 0.000 0.272 383 G HA3 0.395 4.357 3.960 0.003 0.000 0.272 383 G C -0.887 174.101 174.900 0.148 0.000 1.208 383 G CA 0.180 45.355 45.100 0.125 0.000 0.856 383 G HN 0.385 nan 8.290 nan 0.000 0.500 384 Y N 3.080 123.436 120.300 0.094 0.000 2.359 384 Y HA 0.226 4.777 4.550 0.003 0.000 0.330 384 Y C 0.541 176.493 175.900 0.086 0.000 1.143 384 Y CA -0.106 58.059 58.100 0.108 0.000 1.318 384 Y CB 0.575 39.130 38.460 0.159 0.000 1.234 384 Y HN 0.482 nan 8.280 nan 0.000 0.522 385 N N 0.000 118.330 118.700 -0.616 0.000 1.763 385 N HA 0.000 4.742 4.740 0.003 0.000 0.220 385 N CA 0.000 52.800 53.050 -0.416 0.000 0.885 385 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667