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 2wre_1_A DATA FIRST_RESID 8 DATA SEQUENCE cIGYHANNST EKVDTILERN VTVTHAKDIL EKTHNGKLcK LNGIPPLELG DATA SEQUENCE DcSIAGWLLG NPEcDRLLSV PEWSYIMEKE NPRDGLcYPG SFNDYEELKH DATA SEQUENCE LLSSVKHFEK VKILPKDRWT QHTTTGGSQA cAVSGNPSFF RNMVXLTKKG DATA SEQUENCE SNYPVAKGSY NNTSGEQMLI IWGVHHPIDE KEQRTLYQNV GTYVSVGTST DATA SEQUENCE LNKRSTPEIA TRPKVNGLGS RMEFSWTLLD MWDTINFEST GNLIAPEYGF DATA SEQUENCE KISKRGSSGI MKTEGTLENc ETKcQTPLGA INTTLPFHNV HPLTIGEcPK DATA SEQUENCE YVKSEKLVLA TGLRNVPQXX XXGLFGAIAG FIEGGWQGMV DGWYGYHXXX DATA SEQUENCE XXXXXXXADK ESTQKAFDGI TNKVNSVIEK MNTQFEAVGK EFSNLERRLE DATA SEQUENCE NLNKKMEDGF LDVWTYNAEL LVLMENERTL DFHDSNVKNL YDKVRMQLRD DATA SEQUENCE NVKELGNGcF EFYHKcDDEc MNSVKNGTYD YPKYEE 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.495 174.090 0.675 0.000 1.270 8 c CA 0.000 56.627 56.329 0.496 0.000 1.963 8 c CB 0.000 42.777 42.510 0.445 0.000 2.134 9 I N 3.413 124.325 120.570 0.569 0.000 2.575 9 I HA 0.653 4.825 4.170 0.003 0.000 0.285 9 I C 1.011 177.206 176.117 0.131 0.000 1.085 9 I CA 1.445 63.008 61.300 0.439 0.000 1.403 9 I CB 0.915 39.171 38.000 0.427 0.000 1.409 9 I HN 0.759 nan 8.210 nan 0.000 0.557 10 G N 4.190 112.860 108.800 -0.218 0.000 2.600 10 G HA2 0.607 4.569 3.960 0.003 0.000 0.293 10 G HA3 0.607 4.569 3.960 0.003 0.000 0.293 10 G C -1.801 172.792 174.900 -0.513 0.000 1.408 10 G CA -0.613 43.840 45.100 -1.078 0.000 0.782 10 G HN 0.488 nan 8.290 nan 0.000 0.482 11 Y N -1.795 118.168 120.300 -0.561 0.000 2.693 11 Y HA 0.831 5.383 4.550 0.003 0.000 0.331 11 Y C -0.032 175.852 175.900 -0.027 0.000 1.092 11 Y CA -1.514 56.509 58.100 -0.129 0.000 1.131 11 Y CB 0.856 39.279 38.460 -0.062 0.000 1.318 11 Y HN 0.742 nan 8.280 nan 0.000 0.510 12 H N 0.764 119.962 119.070 0.213 0.000 2.546 12 H HA 0.767 5.324 4.556 0.003 0.000 0.365 12 H C -1.239 174.192 175.328 0.172 0.000 1.220 12 H CA -0.198 55.969 56.048 0.199 0.000 1.386 12 H CB 1.168 31.116 29.762 0.310 0.000 1.510 12 H HN 1.013 nan 8.280 nan 0.000 0.591 13 A N 3.765 126.280 122.820 -0.509 0.000 2.530 13 A HA 0.374 4.696 4.320 0.003 0.000 0.297 13 A C -1.124 176.201 177.584 -0.431 0.000 1.059 13 A CA -0.756 51.049 52.037 -0.387 0.000 0.782 13 A CB 0.664 19.584 19.000 -0.133 0.000 1.301 13 A HN 0.907 nan 8.150 nan 0.000 0.394 14 N N 0.918 119.422 118.700 -0.327 0.000 3.124 14 N HA 0.424 5.166 4.740 0.003 0.000 0.350 14 N C 0.183 175.642 175.510 -0.084 0.000 1.411 14 N CA -0.240 52.710 53.050 -0.166 0.000 0.729 14 N CB 0.095 38.513 38.487 -0.115 0.000 1.379 14 N HN 0.431 nan 8.380 nan 0.000 0.599 15 N N -1.505 117.162 118.700 -0.054 0.000 2.276 15 N HA 0.082 4.824 4.740 0.003 0.000 0.212 15 N C -0.416 175.068 175.510 -0.044 0.000 1.127 15 N CA -0.397 52.630 53.050 -0.039 0.000 0.834 15 N CB -0.306 38.169 38.487 -0.020 0.000 1.014 15 N HN 0.466 nan 8.380 nan 0.000 0.491 16 S N 0.216 115.878 115.700 -0.063 0.000 2.600 16 S HA 0.347 4.819 4.470 0.003 0.000 0.265 16 S C 0.522 175.098 174.600 -0.041 0.000 1.325 16 S CA 0.122 58.288 58.200 -0.058 0.000 1.002 16 S CB 0.396 63.547 63.200 -0.082 0.000 0.921 16 S HN 0.475 nan 8.310 nan 0.000 0.554 17 T N -0.115 114.421 114.554 -0.030 0.000 3.714 17 T HA 0.331 4.682 4.350 0.003 0.000 0.309 17 T C -0.315 174.376 174.700 -0.016 0.000 0.958 17 T CA -0.524 61.562 62.100 -0.022 0.000 1.010 17 T CB -0.372 68.485 68.868 -0.018 0.000 1.202 17 T HN 0.657 nan 8.240 nan 0.000 0.476 18 E N 2.257 122.448 120.200 -0.014 0.000 2.344 18 E HA 0.235 4.587 4.350 0.003 0.000 0.270 18 E C -0.357 176.240 176.600 -0.005 0.000 1.021 18 E CA -0.284 56.114 56.400 -0.004 0.000 0.887 18 E CB 0.482 30.185 29.700 0.005 0.000 0.997 18 E HN 0.203 nan 8.360 nan 0.000 0.429 19 K N 3.336 123.734 120.400 -0.004 0.000 2.244 19 K HA 0.341 4.663 4.320 0.003 0.000 0.260 19 K C -0.444 176.153 176.600 -0.005 0.000 0.951 19 K CA -0.715 55.567 56.287 -0.008 0.000 0.826 19 K CB 1.728 34.221 32.500 -0.010 0.000 1.108 19 K HN 0.411 nan 8.250 nan 0.000 0.433 20 V N -1.552 118.357 119.914 -0.008 0.000 3.166 20 V HA 0.594 4.716 4.120 0.003 0.000 0.317 20 V C -0.745 175.341 176.094 -0.014 0.000 1.136 20 V CA -0.912 61.384 62.300 -0.007 0.000 1.035 20 V CB 2.192 34.014 31.823 -0.002 0.000 1.110 20 V HN 0.558 nan 8.190 nan 0.000 0.450 21 D N 1.309 121.699 120.400 -0.016 0.000 2.505 21 D HA 0.626 5.268 4.640 0.003 0.000 0.249 21 D C -0.306 175.979 176.300 -0.023 0.000 1.082 21 D CA 0.057 54.044 54.000 -0.022 0.000 0.839 21 D CB 2.129 42.913 40.800 -0.026 0.000 1.317 21 D HN 1.070 nan 8.370 nan 0.000 0.497 22 T N -1.134 113.406 114.554 -0.024 0.000 2.942 22 T HA 0.310 4.662 4.350 0.003 0.000 0.289 22 T C 1.668 176.350 174.700 -0.030 0.000 1.044 22 T CA -0.748 61.337 62.100 -0.025 0.000 1.023 22 T CB 1.026 69.883 68.868 -0.019 0.000 1.123 22 T HN 0.111 nan 8.240 nan 0.000 0.512 23 I N 0.968 121.518 120.570 -0.033 0.000 2.182 23 I HA -0.189 3.983 4.170 0.003 0.000 0.248 23 I C 2.071 178.169 176.117 -0.031 0.000 1.073 23 I CA 1.865 63.142 61.300 -0.037 0.000 1.335 23 I CB -0.997 36.980 38.000 -0.037 0.000 1.031 23 I HN 0.690 nan 8.210 nan 0.000 0.420 24 L N -1.064 120.143 121.223 -0.027 0.000 2.357 24 L HA 0.082 4.424 4.340 0.003 0.000 0.211 24 L C 0.659 177.514 176.870 -0.025 0.000 1.075 24 L CA 0.304 55.128 54.840 -0.026 0.000 0.830 24 L CB -0.070 41.973 42.059 -0.026 0.000 0.996 24 L HN 0.209 nan 8.230 nan 0.000 0.467 25 E N 0.499 120.684 120.200 -0.025 0.000 2.393 25 E HA 0.628 4.980 4.350 0.003 0.000 0.265 25 E C -0.895 175.691 176.600 -0.023 0.000 0.941 25 E CA -0.961 55.425 56.400 -0.024 0.000 0.801 25 E CB 1.798 31.483 29.700 -0.025 0.000 1.313 25 E HN 0.040 nan 8.360 nan 0.000 0.435 26 R N 0.201 120.687 120.500 -0.022 0.000 2.707 26 R HA 0.470 4.812 4.340 0.003 0.000 0.272 26 R C -0.990 175.298 176.300 -0.019 0.000 1.011 26 R CA -1.084 55.004 56.100 -0.021 0.000 0.893 26 R CB 0.673 30.961 30.300 -0.020 0.000 1.233 26 R HN 0.528 nan 8.270 nan 0.000 0.464 27 N N -0.865 117.824 118.700 -0.018 0.000 2.783 27 N HA -0.123 4.619 4.740 0.003 0.000 0.247 27 N C -1.036 174.462 175.510 -0.019 0.000 1.089 27 N CA 0.766 53.806 53.050 -0.017 0.000 0.690 27 N CB -1.372 37.106 38.487 -0.016 0.000 0.991 27 N HN 0.462 nan 8.380 nan 0.000 0.552 28 V N 0.533 120.434 119.914 -0.021 0.000 2.389 28 V HA 0.221 4.343 4.120 0.003 0.000 0.264 28 V C 0.907 176.985 176.094 -0.027 0.000 1.049 28 V CA -0.320 61.964 62.300 -0.026 0.000 0.932 28 V CB 1.128 32.934 31.823 -0.029 0.000 1.011 28 V HN 0.241 nan 8.190 nan 0.000 0.475 29 T N 5.526 120.063 114.554 -0.029 0.000 2.814 29 T HA 0.426 4.778 4.350 0.003 0.000 0.297 29 T C 0.041 174.719 174.700 -0.035 0.000 0.956 29 T CA -0.178 61.905 62.100 -0.028 0.000 1.123 29 T CB 1.076 69.928 68.868 -0.027 0.000 0.902 29 T HN 0.725 nan 8.240 nan 0.000 0.528 30 V N 1.033 120.930 119.914 -0.028 0.000 2.769 30 V HA 0.576 4.698 4.120 0.003 0.000 0.312 30 V C 1.326 177.418 176.094 -0.004 0.000 1.061 30 V CA -0.534 61.748 62.300 -0.029 0.000 0.931 30 V CB 1.227 33.036 31.823 -0.023 0.000 1.010 30 V HN 0.896 nan 8.190 nan 0.000 0.433 31 T N 1.214 115.784 114.554 0.025 0.000 2.607 31 T HA -0.139 4.213 4.350 0.003 0.000 0.267 31 T C 0.651 175.395 174.700 0.074 0.000 1.049 31 T CA 1.966 64.132 62.100 0.110 0.000 1.162 31 T CB -0.696 68.393 68.868 0.369 0.000 0.863 31 T HN 0.942 nan 8.240 nan 0.000 0.424 32 H N 0.482 119.614 119.070 0.104 0.000 2.865 32 H HA 0.867 5.425 4.556 0.003 0.000 0.372 32 H C -0.460 174.929 175.328 0.102 0.000 1.173 32 H CA -0.814 55.324 56.048 0.149 0.000 1.147 32 H CB 1.859 31.794 29.762 0.287 0.000 1.805 32 H HN 0.664 nan 8.280 nan 0.000 0.553 33 A N 1.284 124.240 122.820 0.227 0.000 2.604 33 A HA 0.642 4.963 4.320 0.003 0.000 0.295 33 A C -1.481 176.180 177.584 0.128 0.000 1.067 33 A CA -0.782 51.340 52.037 0.141 0.000 0.683 33 A CB 1.890 20.940 19.000 0.084 0.000 1.281 33 A HN 0.350 nan 8.150 nan 0.000 0.407 34 K N 1.353 121.815 120.400 0.105 0.000 2.397 34 K HA 0.403 4.725 4.320 0.003 0.000 0.253 34 K C -1.741 174.902 176.600 0.072 0.000 0.932 34 K CA -0.411 55.931 56.287 0.091 0.000 0.795 34 K CB 1.945 34.501 32.500 0.093 0.000 1.159 34 K HN 0.861 nan 8.250 nan 0.000 0.424 35 D N 3.323 123.762 120.400 0.065 0.000 2.210 35 D HA 0.222 4.864 4.640 0.003 0.000 0.249 35 D C 0.769 177.112 176.300 0.072 0.000 1.078 35 D CA -0.353 53.683 54.000 0.061 0.000 0.875 35 D CB 0.911 41.742 40.800 0.052 0.000 1.175 35 D HN 0.574 nan 8.370 nan 0.000 0.440 36 I N 0.840 121.464 120.570 0.090 0.000 3.833 36 I HA 0.319 4.491 4.170 0.003 0.000 0.328 36 I C -0.838 175.384 176.117 0.175 0.000 1.554 36 I CA -0.445 60.930 61.300 0.125 0.000 1.116 36 I CB 0.409 38.507 38.000 0.162 0.000 1.182 36 I HN 0.006 nan 8.210 nan 0.000 0.459 37 L N 2.154 123.453 121.223 0.126 0.000 2.295 37 L HA 0.530 4.872 4.340 0.003 0.000 0.281 37 L C -0.036 176.903 176.870 0.115 0.000 1.018 37 L CA -0.229 54.690 54.840 0.131 0.000 0.841 37 L CB 1.203 43.303 42.059 0.069 0.000 1.218 37 L HN 0.118 nan 8.230 nan 0.000 0.424 38 E N 4.081 124.368 120.200 0.144 0.000 2.344 38 E HA 0.192 4.543 4.350 0.003 0.000 0.270 38 E C -0.209 176.489 176.600 0.164 0.000 1.021 38 E CA 0.431 56.910 56.400 0.131 0.000 0.887 38 E CB 0.500 30.272 29.700 0.120 0.000 0.997 38 E HN 0.567 nan 8.360 nan 0.000 0.429 39 K N 1.460 121.937 120.400 0.127 0.000 2.665 39 K HA 0.231 4.553 4.320 0.003 0.000 0.194 39 K C -0.794 175.888 176.600 0.136 0.000 1.135 39 K CA -0.446 55.926 56.287 0.142 0.000 1.089 39 K CB 0.567 33.125 32.500 0.096 0.000 0.817 39 K HN 0.289 nan 8.250 nan 0.000 0.506 40 T N 1.375 115.994 114.554 0.108 0.000 2.890 40 T HA 0.296 4.648 4.350 0.003 0.000 0.295 40 T C -0.443 174.280 174.700 0.038 0.000 0.993 40 T CA -0.790 61.325 62.100 0.024 0.000 0.979 40 T CB 0.794 69.650 68.868 -0.020 0.000 0.967 40 T HN 0.392 nan 8.240 nan 0.000 0.441 41 H N 2.274 121.355 119.070 0.018 0.000 3.310 41 H HA 0.718 5.276 4.556 0.003 0.000 0.176 41 H C 0.662 175.986 175.328 -0.008 0.000 1.558 41 H CA -0.453 55.591 56.048 -0.006 0.000 1.693 41 H CB 0.276 30.033 29.762 -0.009 0.000 1.226 41 H HN 0.484 nan 8.280 nan 0.000 0.938 42 N N -2.457 116.285 118.700 0.069 0.000 2.127 42 N HA 0.117 4.859 4.740 0.003 0.000 0.229 42 N C 0.908 176.479 175.510 0.101 0.000 1.374 42 N CA 0.124 53.167 53.050 -0.010 0.000 0.763 42 N CB 0.334 38.815 38.487 -0.010 0.000 1.269 42 N HN 1.088 nan 8.380 nan 0.000 0.516 43 G N 0.376 109.380 108.800 0.340 0.000 2.200 43 G HA2 -0.378 3.584 3.960 0.003 0.000 0.268 43 G HA3 -0.378 3.584 3.960 0.003 0.000 0.268 43 G C -0.287 174.659 174.900 0.077 0.000 0.986 43 G CA 1.077 46.302 45.100 0.210 0.000 0.677 43 G HN 0.543 nan 8.290 nan 0.000 0.532 44 K N -0.362 120.073 120.400 0.058 0.000 2.156 44 K HA 0.691 5.013 4.320 0.003 0.000 0.254 44 K C 0.226 176.836 176.600 0.016 0.000 0.950 44 K CA -0.852 55.450 56.287 0.026 0.000 0.849 44 K CB 1.599 34.112 32.500 0.020 0.000 1.100 44 K HN 0.117 nan 8.250 nan 0.000 0.434 45 L N 2.601 123.833 121.223 0.015 0.000 2.289 45 L HA 0.440 4.782 4.340 0.003 0.000 0.285 45 L C -0.446 176.459 176.870 0.059 0.000 1.049 45 L CA -0.880 53.982 54.840 0.037 0.000 0.804 45 L CB 1.051 43.137 42.059 0.046 0.000 1.195 45 L HN 0.683 nan 8.230 nan 0.000 0.428 46 c N 1.297 119.953 118.600 0.093 0.000 2.771 46 c HA 0.466 5.037 4.570 0.003 0.000 0.333 46 c C 0.431 174.597 174.090 0.127 0.000 1.267 46 c CA -1.352 55.025 56.329 0.080 0.000 1.721 46 c CB 1.973 44.513 42.510 0.051 0.000 2.222 46 c HN 0.744 nan 8.230 nan 0.000 0.485 47 K N 0.185 120.631 120.400 0.078 0.000 2.229 47 K HA 0.354 4.676 4.320 0.003 0.000 0.250 47 K C -1.101 175.579 176.600 0.133 0.000 1.016 47 K CA -0.158 56.179 56.287 0.083 0.000 0.866 47 K CB 0.092 32.621 32.500 0.048 0.000 1.028 47 K HN 0.313 nan 8.250 nan 0.000 0.514 48 L N 1.470 122.780 121.223 0.145 0.000 2.404 48 L HA 0.174 4.516 4.340 0.003 0.000 0.272 48 L C -0.606 176.336 176.870 0.120 0.000 0.980 48 L CA 0.211 55.146 54.840 0.159 0.000 0.836 48 L CB 0.803 43.023 42.059 0.268 0.000 1.238 48 L HN 0.731 nan 8.230 nan 0.000 0.408 49 N N 3.377 122.131 118.700 0.089 0.000 2.661 49 N HA -0.248 4.494 4.740 0.003 0.000 0.249 49 N C 0.903 176.443 175.510 0.050 0.000 1.142 49 N CA 0.955 54.045 53.050 0.067 0.000 0.727 49 N CB -0.727 37.808 38.487 0.080 0.000 1.099 49 N HN 1.127 nan 8.380 nan 0.000 0.558 50 G N -1.367 107.463 108.800 0.050 0.000 2.184 50 G HA2 -0.241 3.721 3.960 0.003 0.000 0.206 50 G HA3 -0.241 3.721 3.960 0.003 0.000 0.206 50 G C -0.038 174.884 174.900 0.038 0.000 0.995 50 G CA 0.069 45.191 45.100 0.036 0.000 0.651 50 G HN 0.368 nan 8.290 nan 0.000 0.511 51 I N 3.172 123.773 120.570 0.052 0.000 2.389 51 I HA 0.369 4.541 4.170 0.003 0.000 0.288 51 I C -1.979 174.168 176.117 0.050 0.000 0.999 51 I CA -2.567 58.762 61.300 0.048 0.000 1.129 51 I CB 2.361 40.388 38.000 0.045 0.000 1.288 51 I HN -0.121 nan 8.210 nan 0.000 0.444 52 P HA 0.229 nan 4.420 nan 0.000 0.272 52 P C -2.677 174.531 177.300 -0.153 0.000 1.240 52 P CA -1.280 61.791 63.100 -0.048 0.000 0.791 52 P CB -0.055 31.622 31.700 -0.039 0.000 0.978 53 P HA 0.232 nan 4.420 nan 0.000 0.297 53 P C -0.671 176.335 177.300 -0.490 0.000 1.303 53 P CA -0.251 62.343 63.100 -0.843 0.000 0.753 53 P CB 0.254 31.154 31.700 -1.333 0.000 1.281 54 L N -0.364 120.455 121.223 -0.674 0.000 2.295 54 L HA 0.352 4.694 4.340 0.003 0.000 0.281 54 L C -0.265 176.216 176.870 -0.650 0.000 1.018 54 L CA -0.175 54.202 54.840 -0.771 0.000 0.841 54 L CB 0.210 41.382 42.059 -1.479 0.000 1.218 54 L HN 0.180 nan 8.230 nan 0.000 0.424 55 E N 4.765 124.672 120.200 -0.488 0.000 2.223 55 E HA 0.212 4.563 4.350 0.003 0.000 0.282 55 E C 0.156 176.504 176.600 -0.420 0.000 1.046 55 E CA -0.063 56.110 56.400 -0.379 0.000 0.857 55 E CB 0.991 30.535 29.700 -0.261 0.000 1.055 55 E HN 0.742 nan 8.360 nan 0.000 0.409 56 L N 2.772 123.770 121.223 -0.375 0.000 2.766 56 L HA 0.214 4.556 4.340 0.003 0.000 0.242 56 L C 1.409 178.142 176.870 -0.229 0.000 1.136 56 L CA 0.065 54.685 54.840 -0.366 0.000 0.933 56 L CB -0.119 41.706 42.059 -0.390 0.000 1.241 56 L HN 0.873 nan 8.230 nan 0.000 0.522 57 G N 2.832 111.523 108.800 -0.183 0.000 2.692 57 G HA2 -0.433 3.529 3.960 0.003 0.000 0.339 57 G HA3 -0.433 3.529 3.960 0.003 0.000 0.339 57 G C 0.205 175.041 174.900 -0.105 0.000 1.226 57 G CA 1.011 46.036 45.100 -0.125 0.000 0.979 57 G HN 0.598 nan 8.290 nan 0.000 0.549 58 D N -0.139 120.210 120.400 -0.086 0.000 2.892 58 D HA 0.483 5.125 4.640 0.003 0.000 0.291 58 D C -0.070 176.195 176.300 -0.058 0.000 1.341 58 D CA -0.420 53.541 54.000 -0.065 0.000 0.844 58 D CB -0.167 40.606 40.800 -0.044 0.000 1.093 58 D HN 0.489 nan 8.370 nan 0.000 0.480 59 c N 0.916 119.465 118.600 -0.084 0.000 2.411 59 c HA 0.762 5.334 4.570 0.003 0.000 0.330 59 c C 0.495 174.541 174.090 -0.074 0.000 1.224 59 c CA -0.660 55.632 56.329 -0.062 0.000 1.770 59 c CB 1.087 43.555 42.510 -0.069 0.000 2.297 59 c HN 0.545 nan 8.230 nan 0.000 0.507 60 S N 2.559 118.240 115.700 -0.031 0.000 2.616 60 S HA 0.457 4.929 4.470 0.003 0.000 0.277 60 S C 1.015 175.611 174.600 -0.007 0.000 1.234 60 S CA -0.631 57.556 58.200 -0.021 0.000 1.028 60 S CB 0.474 63.681 63.200 0.010 0.000 0.988 60 S HN 0.626 nan 8.310 nan 0.000 0.522 61 I N 1.254 121.808 120.570 -0.027 0.000 2.300 61 I HA -0.303 3.869 4.170 0.003 0.000 0.252 61 I C 2.748 178.858 176.117 -0.013 0.000 1.119 61 I CA 1.725 63.016 61.300 -0.014 0.000 1.384 61 I CB -0.833 37.071 38.000 -0.160 0.000 1.062 61 I HN 0.876 nan 8.210 nan 0.000 0.426 62 A N 0.858 123.641 122.820 -0.062 0.000 1.902 62 A HA -0.113 4.209 4.320 0.003 0.000 0.217 62 A C 2.461 179.956 177.584 -0.150 0.000 1.181 62 A CA 1.900 53.762 52.037 -0.292 0.000 0.623 62 A CB -1.312 17.395 19.000 -0.487 0.000 0.818 62 A HN 0.459 nan 8.150 nan 0.000 0.443 63 G N -2.082 106.702 108.800 -0.025 0.000 2.421 63 G HA2 -0.192 3.770 3.960 0.003 0.000 0.217 63 G HA3 -0.192 3.770 3.960 0.003 0.000 0.217 63 G C 1.325 176.300 174.900 0.125 0.000 1.143 63 G CA 0.968 46.103 45.100 0.058 0.000 0.784 63 G HN 0.631 nan 8.290 nan 0.000 0.541 64 W N 1.303 122.550 121.300 -0.088 0.000 2.378 64 W HA 0.083 4.744 4.660 0.003 0.000 0.313 64 W C 2.271 178.773 176.519 -0.030 0.000 1.197 64 W CA 1.024 58.326 57.345 -0.071 0.000 1.304 64 W CB -0.626 28.758 29.460 -0.127 0.000 1.148 64 W HN 0.113 nan 8.180 nan 0.000 0.494 65 L N 0.053 121.169 121.223 -0.178 0.000 2.056 65 L HA -0.218 4.124 4.340 0.003 0.000 0.207 65 L C 2.553 179.380 176.870 -0.072 0.000 1.078 65 L CA 1.131 55.776 54.840 -0.324 0.000 0.749 65 L CB -1.014 40.824 42.059 -0.369 0.000 0.901 65 L HN -0.002 nan 8.230 nan 0.000 0.433 66 L N -0.123 121.023 121.223 -0.128 0.000 2.275 66 L HA -0.018 4.324 4.340 0.003 0.000 0.215 66 L C 1.045 177.911 176.870 -0.006 0.000 1.119 66 L CA 0.660 55.376 54.840 -0.207 0.000 0.790 66 L CB -0.738 40.943 42.059 -0.631 0.000 0.919 66 L HN 0.546 nan 8.230 nan 0.000 0.443 67 G N 1.533 110.356 108.800 0.037 0.000 2.417 67 G HA2 -0.283 3.679 3.960 0.003 0.000 0.291 67 G HA3 -0.283 3.679 3.960 0.003 0.000 0.291 67 G C -0.120 174.881 174.900 0.168 0.000 1.094 67 G CA 0.138 45.287 45.100 0.082 0.000 1.146 67 G HN 0.425 nan 8.290 nan 0.000 0.519 68 N N 1.283 120.097 118.700 0.191 0.000 2.483 68 N HA 0.276 5.017 4.740 0.003 0.000 0.264 68 N C 0.076 175.620 175.510 0.056 0.000 1.197 68 N CA -1.546 51.587 53.050 0.139 0.000 0.927 68 N CB 0.995 39.565 38.487 0.139 0.000 1.065 68 N HN 0.135 nan 8.380 nan 0.000 0.461 69 P HA -0.186 nan 4.420 nan 0.000 0.219 69 P C 0.231 177.539 177.300 0.014 0.000 1.145 69 P CA 1.272 64.373 63.100 0.001 0.000 0.813 69 P CB 0.389 32.073 31.700 -0.028 0.000 0.771 70 E N -1.812 118.398 120.200 0.016 0.000 2.465 70 E HA 0.044 4.396 4.350 0.003 0.000 0.191 70 E C 0.536 177.152 176.600 0.027 0.000 1.053 70 E CA 0.183 56.592 56.400 0.015 0.000 0.869 70 E CB -0.721 28.983 29.700 0.007 0.000 0.977 70 E HN 0.196 nan 8.360 nan 0.000 0.483 71 c N 0.292 118.924 118.600 0.053 0.000 2.994 71 c HA 0.249 4.821 4.570 0.003 0.000 0.284 71 c C 1.235 175.381 174.090 0.093 0.000 1.404 71 c CA -0.854 55.521 56.329 0.077 0.000 1.775 71 c CB -0.305 42.289 42.510 0.140 0.000 2.458 71 c HN 0.263 nan 8.230 nan 0.000 0.593 72 D N 2.518 122.955 120.400 0.062 0.000 2.158 72 D HA -0.115 4.527 4.640 0.003 0.000 0.197 72 D C 1.391 177.724 176.300 0.054 0.000 0.995 72 D CA 1.197 55.230 54.000 0.055 0.000 0.846 72 D CB -0.015 40.806 40.800 0.034 0.000 0.941 72 D HN 0.649 nan 8.370 nan 0.000 0.456 73 R N 0.461 120.983 120.500 0.037 0.000 2.332 73 R HA 0.516 4.858 4.340 0.003 0.000 0.306 73 R C -0.721 175.583 176.300 0.007 0.000 1.117 73 R CA -0.331 55.783 56.100 0.024 0.000 1.108 73 R CB 0.696 31.002 30.300 0.010 0.000 1.126 73 R HN 0.033 nan 8.270 nan 0.000 0.548 74 L N 2.708 123.941 121.223 0.016 0.000 2.350 74 L HA 0.347 4.689 4.340 0.003 0.000 0.260 74 L C 1.275 178.118 176.870 -0.045 0.000 1.015 74 L CA -1.096 53.715 54.840 -0.049 0.000 0.821 74 L CB 2.422 44.418 42.059 -0.105 0.000 1.370 74 L HN 0.470 nan 8.230 nan 0.000 0.416 75 L N 0.604 121.761 121.223 -0.110 0.000 1.944 75 L HA -0.199 4.143 4.340 0.003 0.000 0.218 75 L C 0.729 177.586 176.870 -0.021 0.000 1.075 75 L CA 1.441 56.233 54.840 -0.081 0.000 0.767 75 L CB -0.209 41.772 42.059 -0.129 0.000 0.890 75 L HN 0.848 nan 8.230 nan 0.000 0.434 76 S N -0.844 114.817 115.700 -0.065 0.000 3.783 76 S HA -0.088 4.384 4.470 0.003 0.000 0.497 76 S C -0.288 174.415 174.600 0.172 0.000 0.804 76 S CA 0.229 58.507 58.200 0.131 0.000 1.361 76 S CB -1.557 61.827 63.200 0.305 0.000 0.873 76 S HN 0.405 nan 8.310 nan 0.000 0.671 77 V N 0.676 120.676 119.914 0.143 0.000 2.686 77 V HA 0.625 4.746 4.120 0.003 0.000 0.295 77 V C -0.653 175.652 176.094 0.351 0.000 1.057 77 V CA -1.370 61.047 62.300 0.195 0.000 1.012 77 V CB 1.206 33.110 31.823 0.134 0.000 1.006 77 V HN 0.307 nan 8.190 nan 0.000 0.477 78 P HA 0.035 nan 4.420 nan 0.000 0.226 78 P C 0.193 177.644 177.300 0.251 0.000 1.153 78 P CA 0.960 64.249 63.100 0.316 0.000 0.777 78 P CB 0.389 32.258 31.700 0.282 0.000 0.794 79 E N -0.484 119.834 120.200 0.196 0.000 2.308 79 E HA 0.418 4.770 4.350 0.003 0.000 0.275 79 E C -1.686 174.979 176.600 0.107 0.000 0.890 79 E CA -0.976 55.433 56.400 0.014 0.000 0.754 79 E CB 1.532 31.237 29.700 0.007 0.000 1.207 79 E HN -0.027 nan 8.360 nan 0.000 0.426 80 W N 2.578 123.846 121.300 -0.054 0.000 3.062 80 W HA 0.520 5.182 4.660 0.003 0.000 0.336 80 W C -0.033 176.433 176.519 -0.088 0.000 1.224 80 W CA -0.271 57.006 57.345 -0.113 0.000 1.159 80 W CB 0.493 29.836 29.460 -0.196 0.000 1.454 80 W HN 0.331 nan 8.180 nan 0.000 0.569 81 S N -0.014 115.806 115.700 0.199 0.000 2.502 81 S HA 0.285 4.757 4.470 0.003 0.000 0.228 81 S C 0.054 174.881 174.600 0.379 0.000 1.061 81 S CA 0.973 59.299 58.200 0.209 0.000 0.935 81 S CB -0.473 62.883 63.200 0.260 0.000 0.809 81 S HN 0.876 nan 8.310 nan 0.000 0.510 82 Y N -0.741 119.711 120.300 0.253 0.000 2.829 82 Y HA 0.815 5.367 4.550 0.003 0.000 0.322 82 Y C -1.292 174.604 175.900 -0.006 0.000 1.357 82 Y CA -1.881 56.306 58.100 0.145 0.000 1.081 82 Y CB 0.810 39.303 38.460 0.055 0.000 1.339 82 Y HN 0.012 nan 8.280 nan 0.000 0.469 83 I N 2.496 123.071 120.570 0.008 0.000 2.509 83 I HA 0.388 4.560 4.170 0.003 0.000 0.293 83 I C -0.931 175.121 176.117 -0.108 0.000 1.020 83 I CA -1.020 60.094 61.300 -0.309 0.000 1.088 83 I CB 2.094 39.879 38.000 -0.359 0.000 1.267 83 I HN 0.599 nan 8.210 nan 0.000 0.430 84 M N 5.817 125.276 119.600 -0.235 0.000 2.180 84 M HA 0.376 4.858 4.480 0.003 0.000 0.350 84 M C -0.625 175.571 176.300 -0.174 0.000 1.125 84 M CA -0.080 55.153 55.300 -0.111 0.000 1.031 84 M CB 1.362 33.891 32.600 -0.118 0.000 1.623 84 M HN 0.470 nan 8.290 nan 0.000 0.451 85 E N 3.087 123.214 120.200 -0.122 0.000 2.321 85 E HA 0.310 4.662 4.350 0.003 0.000 0.278 85 E C -1.434 175.113 176.600 -0.088 0.000 0.902 85 E CA -0.719 55.603 56.400 -0.130 0.000 0.758 85 E CB 1.994 31.610 29.700 -0.140 0.000 1.213 85 E HN 0.538 nan 8.360 nan 0.000 0.426 86 K N 2.275 122.626 120.400 -0.081 0.000 2.368 86 K HA 0.034 4.356 4.320 0.003 0.000 0.282 86 K C -0.167 176.408 176.600 -0.042 0.000 1.035 86 K CA -0.189 56.063 56.287 -0.057 0.000 0.973 86 K CB 0.695 33.163 32.500 -0.053 0.000 0.957 86 K HN 0.369 nan 8.250 nan 0.000 0.474 87 E N 4.244 124.425 120.200 -0.031 0.000 1.909 87 E HA -0.109 4.243 4.350 0.003 0.000 0.253 87 E C -1.091 175.503 176.600 -0.009 0.000 1.268 87 E CA 0.362 56.752 56.400 -0.017 0.000 0.999 87 E CB -0.666 29.029 29.700 -0.009 0.000 1.072 87 E HN 0.488 nan 8.360 nan 0.000 0.428 88 N N 3.570 122.266 118.700 -0.007 0.000 3.251 88 N HA -0.095 4.647 4.740 0.003 0.000 0.258 88 N C -2.274 173.231 175.510 -0.009 0.000 1.076 88 N CA 0.476 53.526 53.050 -0.001 0.000 0.671 88 N CB -1.408 37.081 38.487 0.004 0.000 1.089 88 N HN 0.415 nan 8.380 nan 0.000 0.583 89 P HA -0.081 nan 4.420 nan 0.000 0.220 89 P C 1.257 178.546 177.300 -0.017 0.000 1.148 89 P CA 0.978 64.064 63.100 -0.025 0.000 0.803 89 P CB 0.358 32.038 31.700 -0.032 0.000 0.782 90 R N -1.560 118.936 120.500 -0.008 0.000 3.177 90 R HA -0.117 4.225 4.340 0.003 0.000 0.315 90 R C -0.986 175.315 176.300 0.002 0.000 0.603 90 R CA 1.832 57.931 56.100 -0.003 0.000 1.571 90 R CB -2.216 28.080 30.300 -0.008 0.000 1.574 90 R HN 0.224 nan 8.270 nan 0.000 0.440 91 D N 0.639 121.039 120.400 -0.000 0.000 2.485 91 D HA 0.525 5.167 4.640 0.003 0.000 0.229 91 D C 0.497 176.810 176.300 0.023 0.000 1.101 91 D CA 0.778 54.785 54.000 0.012 0.000 0.906 91 D CB 1.125 41.929 40.800 0.006 0.000 1.019 91 D HN 0.499 nan 8.370 nan 0.000 0.516 92 G N 0.662 109.484 108.800 0.037 0.000 3.324 92 G HA2 0.205 4.167 3.960 0.003 0.000 0.188 92 G HA3 0.205 4.167 3.960 0.003 0.000 0.188 92 G C -0.171 174.806 174.900 0.128 0.000 1.384 92 G CA -0.519 44.606 45.100 0.041 0.000 0.841 92 G HN 0.352 nan 8.290 nan 0.000 0.758 93 L N 2.876 124.185 121.223 0.143 0.000 2.505 93 L HA 0.088 4.430 4.340 0.003 0.000 0.275 93 L C 2.114 179.150 176.870 0.277 0.000 1.264 93 L CA -0.624 54.409 54.840 0.322 0.000 1.148 93 L CB -0.080 42.160 42.059 0.302 0.000 1.377 93 L HN 0.658 nan 8.230 nan 0.000 0.442 94 c N 0.718 119.442 118.600 0.207 0.000 2.409 94 c HA -0.200 4.371 4.570 0.003 0.000 0.284 94 c C 1.192 175.321 174.090 0.065 0.000 1.354 94 c CA -0.259 56.105 56.329 0.058 0.000 1.787 94 c CB -1.372 41.107 42.510 -0.052 0.000 1.900 94 c HN 0.611 nan 8.230 nan 0.000 0.520 95 Y N 4.530 124.875 120.300 0.075 0.000 2.535 95 Y HA 0.395 4.947 4.550 0.003 0.000 0.349 95 Y C -1.881 174.171 175.900 0.253 0.000 0.992 95 Y CA -2.968 55.227 58.100 0.157 0.000 1.248 95 Y CB 0.477 39.065 38.460 0.214 0.000 1.124 95 Y HN 0.186 nan 8.280 nan 0.000 0.520 96 P HA 0.008 nan 4.420 nan 0.000 0.265 96 P C 0.213 177.720 177.300 0.345 0.000 1.167 96 P CA 1.130 64.341 63.100 0.185 0.000 0.760 96 P CB 0.931 32.656 31.700 0.040 0.000 0.783 97 G N 0.940 109.893 108.800 0.256 0.000 2.566 97 G HA2 0.470 4.431 3.960 0.003 0.000 0.138 97 G HA3 0.470 4.431 3.960 0.003 0.000 0.138 97 G C -1.189 173.819 174.900 0.179 0.000 1.133 97 G CA 0.270 45.512 45.100 0.237 0.000 1.037 97 G HN 0.824 nan 8.290 nan 0.000 0.491 98 S N -1.647 114.172 115.700 0.197 0.000 2.655 98 S HA 0.752 5.224 4.470 0.003 0.000 0.266 98 S C -1.931 172.811 174.600 0.237 0.000 1.149 98 S CA -0.706 57.593 58.200 0.164 0.000 0.818 98 S CB 2.176 65.436 63.200 0.099 0.000 1.130 98 S HN 1.472 nan 8.310 nan 0.000 0.476 99 F N 1.615 121.580 119.950 0.025 0.000 2.730 99 F HA 0.443 4.972 4.527 0.003 0.000 0.335 99 F C -0.796 175.091 175.800 0.145 0.000 1.212 99 F CA -0.498 57.539 58.000 0.061 0.000 1.016 99 F CB 1.508 40.419 39.000 -0.149 0.000 1.290 99 F HN 0.599 nan 8.300 nan 0.000 0.495 100 N N 5.008 123.811 118.700 0.172 0.000 2.483 100 N HA 0.057 4.799 4.740 0.003 0.000 0.264 100 N C -0.200 175.566 175.510 0.428 0.000 1.197 100 N CA 0.701 53.868 53.050 0.195 0.000 0.927 100 N CB 0.506 38.994 38.487 0.001 0.000 1.065 100 N HN 0.654 nan 8.380 nan 0.000 0.461 101 D N 0.584 121.209 120.400 0.374 0.000 2.772 101 D HA -0.259 4.383 4.640 0.003 0.000 0.233 101 D C 0.730 177.449 176.300 0.698 0.000 1.143 101 D CA 0.508 54.788 54.000 0.467 0.000 0.700 101 D CB -0.960 40.066 40.800 0.376 0.000 1.076 101 D HN 0.606 nan 8.370 nan 0.000 0.430 102 Y N 1.034 121.584 120.300 0.415 0.000 2.049 102 Y HA -0.245 4.307 4.550 0.003 0.000 0.277 102 Y C 2.226 178.169 175.900 0.071 0.000 1.143 102 Y CA 2.558 60.802 58.100 0.239 0.000 1.115 102 Y CB -0.215 38.330 38.460 0.141 0.000 0.975 102 Y HN 0.003 nan 8.280 nan 0.000 0.487 103 E N 0.197 120.396 120.200 -0.001 0.000 2.049 103 E HA -0.223 4.129 4.350 0.003 0.000 0.198 103 E C 2.117 178.672 176.600 -0.074 0.000 1.007 103 E CA 1.576 57.888 56.400 -0.147 0.000 0.809 103 E CB -0.351 29.317 29.700 -0.054 0.000 0.749 103 E HN 0.367 nan 8.360 nan 0.000 0.450 104 E N 0.007 120.264 120.200 0.095 0.000 2.169 104 E HA -0.230 4.122 4.350 0.003 0.000 0.202 104 E C 2.006 178.704 176.600 0.163 0.000 1.016 104 E CA 0.954 57.475 56.400 0.202 0.000 0.817 104 E CB -0.260 29.661 29.700 0.368 0.000 0.736 104 E HN 0.214 nan 8.360 nan 0.000 0.462 105 L N 0.941 122.133 121.223 -0.051 0.000 2.209 105 L HA -0.048 4.293 4.340 0.003 0.000 0.207 105 L C 1.817 178.421 176.870 -0.443 0.000 1.094 105 L CA 1.534 56.020 54.840 -0.590 0.000 0.790 105 L CB -0.108 41.215 42.059 -1.225 0.000 0.932 105 L HN -0.095 nan 8.230 nan 0.000 0.447 106 K N -1.272 118.876 120.400 -0.420 0.000 2.217 106 K HA -0.166 4.156 4.320 0.003 0.000 0.202 106 K C 1.929 178.417 176.600 -0.187 0.000 1.051 106 K CA 1.080 57.141 56.287 -0.376 0.000 0.952 106 K CB -0.537 31.675 32.500 -0.481 0.000 0.736 106 K HN 0.513 nan 8.250 nan 0.000 0.453 107 H N 0.918 119.875 119.070 -0.189 0.000 2.546 107 H HA -0.009 4.548 4.556 0.003 0.000 0.277 107 H C 1.800 177.088 175.328 -0.067 0.000 1.004 107 H CA 0.495 56.480 56.048 -0.105 0.000 1.231 107 H CB 0.382 30.097 29.762 -0.078 0.000 1.382 107 H HN 0.075 nan 8.280 nan 0.000 0.580 108 L N 0.177 121.351 121.223 -0.082 0.000 2.102 108 L HA -0.052 4.290 4.340 0.003 0.000 0.202 108 L C 1.589 178.386 176.870 -0.121 0.000 1.076 108 L CA 0.951 55.737 54.840 -0.089 0.000 0.761 108 L CB -0.284 41.725 42.059 -0.084 0.000 0.921 108 L HN 0.126 nan 8.230 nan 0.000 0.444 109 L N -0.261 120.888 121.223 -0.123 0.000 2.612 109 L HA 0.109 4.451 4.340 0.003 0.000 0.230 109 L C 2.441 179.444 176.870 0.221 0.000 1.140 109 L CA 1.171 56.020 54.840 0.016 0.000 0.896 109 L CB -1.134 40.877 42.059 -0.081 0.000 1.065 109 L HN 0.436 nan 8.230 nan 0.000 0.447 110 S N -2.903 112.825 115.700 0.048 0.000 2.368 110 S HA -0.036 4.436 4.470 0.003 0.000 0.225 110 S C 1.146 175.965 174.600 0.366 0.000 1.030 110 S CA 0.743 58.998 58.200 0.092 0.000 0.999 110 S CB -0.122 63.032 63.200 -0.077 0.000 0.844 110 S HN 0.325 nan 8.310 nan 0.000 0.459 111 S N -0.484 115.304 115.700 0.147 0.000 2.547 111 S HA 0.699 5.171 4.470 0.003 0.000 0.281 111 S C -1.455 172.864 174.600 -0.468 0.000 1.118 111 S CA -0.599 57.551 58.200 -0.083 0.000 0.947 111 S CB 1.868 65.023 63.200 -0.074 0.000 1.053 111 S HN 0.270 nan 8.310 nan 0.000 0.482 112 V N 5.392 124.745 119.914 -0.934 0.000 2.817 112 V HA 0.410 4.532 4.120 0.003 0.000 0.303 112 V C 0.741 176.473 176.094 -0.603 0.000 1.151 112 V CA -0.781 60.991 62.300 -0.881 0.000 0.929 112 V CB 2.061 33.037 31.823 -1.411 0.000 1.030 112 V HN 0.988 nan 8.190 nan 0.000 0.427 113 K N 2.400 122.613 120.400 -0.312 0.000 2.103 113 K HA 0.059 4.380 4.320 0.003 0.000 0.204 113 K C 0.563 177.147 176.600 -0.028 0.000 1.052 113 K CA 1.135 57.334 56.287 -0.148 0.000 0.945 113 K CB 0.157 32.610 32.500 -0.080 0.000 0.722 113 K HN 0.808 nan 8.250 nan 0.000 0.443 114 H N -1.625 117.358 119.070 -0.145 0.000 3.129 114 H HA 0.170 4.728 4.556 0.003 0.000 0.342 114 H C -2.164 173.228 175.328 0.107 0.000 1.092 114 H CA -0.721 55.310 56.048 -0.029 0.000 1.310 114 H CB 0.817 30.580 29.762 0.002 0.000 1.932 114 H HN 0.032 nan 8.280 nan 0.000 0.507 115 F N 3.123 122.730 119.950 -0.571 0.000 2.577 115 F HA 0.416 4.945 4.527 0.003 0.000 0.318 115 F C -0.941 174.617 175.800 -0.403 0.000 1.065 115 F CA -0.463 57.325 58.000 -0.353 0.000 0.929 115 F CB 2.025 41.051 39.000 0.044 0.000 1.237 115 F HN 0.675 nan 8.300 nan 0.000 0.468 116 E N 5.047 124.859 120.200 -0.646 0.000 2.846 116 E HA 0.070 4.422 4.350 0.003 0.000 0.363 116 E C -1.635 174.728 176.600 -0.395 0.000 0.933 116 E CA -0.666 55.504 56.400 -0.384 0.000 0.766 116 E CB 1.128 30.692 29.700 -0.227 0.000 1.404 116 E HN 0.632 nan 8.360 nan 0.000 0.408 117 K N 2.354 122.536 120.400 -0.364 0.000 2.469 117 K HA 0.242 4.564 4.320 0.003 0.000 0.274 117 K C -0.788 175.672 176.600 -0.234 0.000 0.983 117 K CA 0.211 56.246 56.287 -0.419 0.000 0.974 117 K CB 1.093 33.364 32.500 -0.382 0.000 0.913 117 K HN 0.293 nan 8.250 nan 0.000 0.493 118 V N 3.127 122.914 119.914 -0.212 0.000 3.048 118 V HA 0.327 4.449 4.120 0.003 0.000 0.303 118 V C -1.533 174.514 176.094 -0.079 0.000 1.214 118 V CA -0.974 61.274 62.300 -0.087 0.000 0.984 118 V CB 1.922 33.689 31.823 -0.095 0.000 1.054 118 V HN 0.867 nan 8.190 nan 0.000 0.430 119 K N 4.930 125.272 120.400 -0.098 0.000 2.258 119 K HA 0.490 4.811 4.320 0.003 0.000 0.284 119 K C 0.575 177.001 176.600 -0.291 0.000 1.051 119 K CA 0.022 56.092 56.287 -0.363 0.000 0.923 119 K CB 1.014 33.295 32.500 -0.366 0.000 1.046 119 K HN 0.795 nan 8.250 nan 0.000 0.474 120 I N 1.480 121.817 120.570 -0.388 0.000 3.673 120 I HA 0.152 4.324 4.170 0.003 0.000 0.281 120 I C 0.024 176.019 176.117 -0.202 0.000 1.182 120 I CA -0.278 60.791 61.300 -0.386 0.000 1.391 120 I CB 0.349 37.860 38.000 -0.816 0.000 1.383 120 I HN 0.321 nan 8.210 nan 0.000 0.456 121 L N 3.796 124.877 121.223 -0.237 0.000 2.445 121 L HA 0.546 4.888 4.340 0.003 0.000 0.252 121 L C -2.528 174.224 176.870 -0.197 0.000 1.105 121 L CA -1.645 53.082 54.840 -0.189 0.000 0.943 121 L CB 0.748 42.738 42.059 -0.115 0.000 1.277 121 L HN -0.102 nan 8.230 nan 0.000 0.465 122 P HA -0.055 nan 4.420 nan 0.000 0.262 122 P C 0.692 177.934 177.300 -0.098 0.000 1.182 122 P CA 0.208 63.200 63.100 -0.180 0.000 0.761 122 P CB 0.742 32.350 31.700 -0.154 0.000 0.795 123 K N 3.005 123.395 120.400 -0.017 0.000 2.144 123 K HA -0.266 4.056 4.320 0.003 0.000 0.209 123 K C 0.813 177.471 176.600 0.096 0.000 1.047 123 K CA 1.966 58.315 56.287 0.104 0.000 0.927 123 K CB -0.180 32.364 32.500 0.073 0.000 0.716 123 K HN 0.446 nan 8.250 nan 0.000 0.454 124 D N -0.087 120.320 120.400 0.012 0.000 2.218 124 D HA -0.139 4.503 4.640 0.003 0.000 0.204 124 D C 1.324 177.614 176.300 -0.017 0.000 0.976 124 D CA 1.011 55.013 54.000 0.004 0.000 0.853 124 D CB -0.122 40.667 40.800 -0.020 0.000 0.939 124 D HN 0.243 nan 8.370 nan 0.000 0.481 125 R N -0.555 119.883 120.500 -0.104 0.000 2.335 125 R HA 0.072 4.414 4.340 0.003 0.000 0.223 125 R C 0.258 176.419 176.300 -0.231 0.000 0.940 125 R CA -0.146 55.838 56.100 -0.195 0.000 1.086 125 R CB -0.125 29.994 30.300 -0.301 0.000 1.073 125 R HN 0.235 nan 8.270 nan 0.000 0.504 126 W N 1.919 123.190 121.300 -0.048 0.000 2.824 126 W HA 0.069 4.730 4.660 0.003 0.000 0.435 126 W C 0.685 177.213 176.519 0.016 0.000 0.765 126 W CA -0.545 56.774 57.345 -0.044 0.000 2.346 126 W CB 0.205 29.606 29.460 -0.098 0.000 1.275 126 W HN -0.057 nan 8.180 nan 0.000 0.831 127 T N -2.031 112.623 114.554 0.167 0.000 2.716 127 T HA -0.082 4.269 4.350 0.003 0.000 0.335 127 T C 0.859 175.637 174.700 0.129 0.000 1.081 127 T CA 0.488 62.653 62.100 0.109 0.000 1.073 127 T CB 0.752 69.644 68.868 0.042 0.000 0.993 127 T HN 0.476 nan 8.240 nan 0.000 0.547 128 Q N -0.679 119.126 119.800 0.007 0.000 2.424 128 Q HA -0.165 4.176 4.340 0.003 0.000 0.234 128 Q C -0.559 175.174 176.000 -0.445 0.000 0.748 128 Q CA 1.344 57.051 55.803 -0.159 0.000 1.286 128 Q CB -1.422 27.238 28.738 -0.131 0.000 1.494 128 Q HN 0.873 nan 8.270 nan 0.000 0.683 129 H N -1.036 117.991 119.070 -0.073 0.000 3.026 129 H HA 0.190 4.748 4.556 0.003 0.000 0.352 129 H C -0.402 174.878 175.328 -0.080 0.000 1.090 129 H CA -0.369 55.596 56.048 -0.138 0.000 1.268 129 H CB 1.575 31.211 29.762 -0.210 0.000 1.816 129 H HN -0.046 nan 8.280 nan 0.000 0.518 130 T N 1.700 116.269 114.554 0.024 0.000 2.903 130 T HA 0.083 4.434 4.350 0.003 0.000 0.314 130 T C 1.043 175.728 174.700 -0.025 0.000 1.078 130 T CA 0.402 62.499 62.100 -0.004 0.000 1.114 130 T CB 0.698 69.550 68.868 -0.027 0.000 0.987 130 T HN 0.611 nan 8.240 nan 0.000 0.548 131 T N 0.228 114.760 114.554 -0.036 0.000 3.009 131 T HA 0.059 4.411 4.350 0.003 0.000 0.267 131 T C 1.991 176.640 174.700 -0.086 0.000 0.942 131 T CA 0.067 62.127 62.100 -0.067 0.000 0.883 131 T CB 0.178 69.043 68.868 -0.005 0.000 1.192 131 T HN 0.796 nan 8.240 nan 0.000 0.524 132 T N 0.168 114.685 114.554 -0.062 0.000 3.160 132 T HA 0.240 4.592 4.350 0.003 0.000 0.257 132 T C 1.368 176.019 174.700 -0.081 0.000 1.147 132 T CA -0.051 62.018 62.100 -0.051 0.000 1.064 132 T CB -0.396 68.456 68.868 -0.026 0.000 0.949 132 T HN 0.326 nan 8.240 nan 0.000 0.526 133 G N 0.192 108.908 108.800 -0.140 0.000 2.368 133 G HA2 0.443 4.405 3.960 0.003 0.000 0.233 133 G HA3 0.443 4.405 3.960 0.003 0.000 0.233 133 G C 0.179 174.974 174.900 -0.175 0.000 1.267 133 G CA -0.029 44.966 45.100 -0.176 0.000 0.873 133 G HN 0.761 nan 8.290 nan 0.000 0.539 134 G N -1.125 107.644 108.800 -0.052 0.000 2.548 134 G HA2 0.650 4.612 3.960 0.003 0.000 0.301 134 G HA3 0.650 4.612 3.960 0.003 0.000 0.301 134 G C -1.270 173.732 174.900 0.170 0.000 1.349 134 G CA 0.354 45.517 45.100 0.104 0.000 0.792 134 G HN 1.282 nan 8.290 nan 0.000 0.481 135 S N -1.276 114.555 115.700 0.218 0.000 2.533 135 S HA 0.335 4.806 4.470 0.003 0.000 0.271 135 S C 0.844 175.499 174.600 0.091 0.000 1.143 135 S CA 0.017 58.329 58.200 0.186 0.000 0.891 135 S CB 1.866 65.275 63.200 0.348 0.000 1.105 135 S HN 0.850 nan 8.310 nan 0.000 0.468 136 Q N 3.337 123.166 119.800 0.048 0.000 2.096 136 Q HA -0.179 4.162 4.340 0.003 0.000 0.208 136 Q C 1.815 177.809 176.000 -0.010 0.000 0.993 136 Q CA 2.542 58.353 55.803 0.013 0.000 0.862 136 Q CB -0.742 27.997 28.738 0.002 0.000 0.915 136 Q HN 0.892 nan 8.270 nan 0.000 0.416 137 A N -0.066 122.734 122.820 -0.033 0.000 1.978 137 A HA -0.156 4.166 4.320 0.003 0.000 0.220 137 A C 1.949 179.492 177.584 -0.068 0.000 1.170 137 A CA 1.401 53.398 52.037 -0.067 0.000 0.636 137 A CB -0.638 18.277 19.000 -0.143 0.000 0.810 137 A HN 0.529 nan 8.150 nan 0.000 0.448 138 c N 0.668 119.231 118.600 -0.062 0.000 2.306 138 c HA 0.648 5.220 4.570 0.003 0.000 0.341 138 c C 1.111 175.161 174.090 -0.066 0.000 1.381 138 c CA -0.704 55.543 56.329 -0.138 0.000 1.784 138 c CB -2.140 40.187 42.510 -0.307 0.000 2.555 138 c HN 0.590 nan 8.230 nan 0.000 0.565 139 A N 0.627 123.427 122.820 -0.033 0.000 2.328 139 A HA 0.572 4.894 4.320 0.003 0.000 0.284 139 A C -0.125 177.451 177.584 -0.012 0.000 1.160 139 A CA 0.033 52.064 52.037 -0.010 0.000 0.818 139 A CB 0.438 19.437 19.000 -0.003 0.000 1.087 139 A HN 0.335 nan 8.150 nan 0.000 0.504 140 V N 3.764 123.678 119.914 -0.000 0.000 2.320 140 V HA 0.334 4.455 4.120 0.003 0.000 0.265 140 V C 0.557 176.654 176.094 0.005 0.000 1.048 140 V CA 0.547 62.848 62.300 0.002 0.000 0.865 140 V CB -0.146 31.683 31.823 0.011 0.000 1.043 140 V HN 1.752 nan 8.190 nan 0.000 0.474 141 S N 3.060 118.761 115.700 0.002 0.000 3.430 141 S HA -0.114 4.357 4.470 0.003 0.000 0.442 141 S C 0.999 175.601 174.600 0.004 0.000 0.845 141 S CA 0.658 58.859 58.200 0.003 0.000 1.357 141 S CB -1.737 61.466 63.200 0.005 0.000 0.925 141 S HN 2.650 nan 8.310 nan 0.000 0.642 142 G N 1.449 110.251 108.800 0.003 0.000 2.379 142 G HA2 -0.288 3.674 3.960 0.003 0.000 0.297 142 G HA3 -0.288 3.674 3.960 0.003 0.000 0.297 142 G C -0.151 174.753 174.900 0.007 0.000 1.004 142 G CA 0.406 45.508 45.100 0.004 0.000 0.921 142 G HN 1.203 nan 8.290 nan 0.000 0.511 143 N N -0.068 118.638 118.700 0.010 0.000 2.352 143 N HA 0.440 5.182 4.740 0.003 0.000 0.291 143 N C -2.828 172.694 175.510 0.021 0.000 1.040 143 N CA -1.867 51.192 53.050 0.015 0.000 0.864 143 N CB 2.497 40.994 38.487 0.018 0.000 1.440 143 N HN -0.055 nan 8.380 nan 0.000 0.483 144 P HA 0.133 nan 4.420 nan 0.000 0.264 144 P C -0.151 177.184 177.300 0.059 0.000 1.537 144 P CA 0.375 63.499 63.100 0.039 0.000 1.189 144 P CB 0.328 32.048 31.700 0.035 0.000 1.687 145 S N 2.476 118.216 115.700 0.067 0.000 2.626 145 S HA 0.748 5.220 4.470 0.003 0.000 0.243 145 S C -0.358 174.363 174.600 0.202 0.000 1.116 145 S CA -0.149 58.113 58.200 0.103 0.000 1.089 145 S CB 0.244 63.482 63.200 0.064 0.000 1.180 145 S HN 0.422 nan 8.310 nan 0.000 0.523 146 F N -1.070 118.852 119.950 -0.046 0.000 3.265 146 F HA 0.383 4.911 4.527 0.003 0.000 0.328 146 F C -2.002 173.745 175.800 -0.088 0.000 1.117 146 F CA -1.439 56.507 58.000 -0.090 0.000 0.850 146 F CB 0.174 39.184 39.000 0.016 0.000 1.470 146 F HN 0.454 nan 8.300 nan 0.000 0.473 147 F N 4.038 123.454 119.950 -0.891 0.000 2.578 147 F HA 0.233 4.762 4.527 0.003 0.000 0.376 147 F C 1.574 177.399 175.800 0.042 0.000 1.085 147 F CA -0.229 57.518 58.000 -0.421 0.000 1.260 147 F CB 0.412 39.056 39.000 -0.594 0.000 1.095 147 F HN 0.265 nan 8.300 nan 0.000 0.573 148 R N 1.912 122.535 120.500 0.205 0.000 2.080 148 R HA -0.151 4.191 4.340 0.003 0.000 0.236 148 R C 1.397 177.830 176.300 0.222 0.000 1.137 148 R CA 1.359 57.561 56.100 0.170 0.000 0.943 148 R CB -0.570 29.765 30.300 0.058 0.000 0.846 148 R HN 0.582 nan 8.270 nan 0.000 0.431 149 N N -0.262 118.549 118.700 0.184 0.000 2.467 149 N HA 0.000 4.742 4.740 0.003 0.000 0.184 149 N C 0.492 176.193 175.510 0.319 0.000 1.106 149 N CA 0.558 53.755 53.050 0.246 0.000 0.892 149 N CB 0.162 38.712 38.487 0.105 0.000 0.969 149 N HN 0.091 nan 8.380 nan 0.000 0.454 150 M N -0.192 119.630 119.600 0.371 0.000 2.531 150 M HA 0.445 4.926 4.480 0.003 0.000 0.262 150 M C 0.397 176.936 176.300 0.399 0.000 1.168 150 M CA -0.946 54.612 55.300 0.431 0.000 0.926 150 M CB 1.080 34.060 32.600 0.635 0.000 1.445 150 M HN -0.357 nan 8.290 nan 0.000 0.531 154 T N -1.444 113.183 114.554 0.121 0.000 2.919 154 T HA 0.553 4.905 4.350 0.003 0.000 0.282 154 T C -0.192 174.664 174.700 0.261 0.000 1.020 154 T CA -1.046 61.145 62.100 0.151 0.000 0.994 154 T CB 1.975 70.774 68.868 -0.115 0.000 1.180 154 T HN 0.512 nan 8.240 nan 0.000 0.566 155 K N 0.417 120.940 120.400 0.205 0.000 2.382 155 K HA 0.241 4.563 4.320 0.003 0.000 0.275 155 K C -0.326 176.287 176.600 0.022 0.000 1.009 155 K CA -0.585 55.812 56.287 0.183 0.000 0.970 155 K CB 0.492 33.055 32.500 0.106 0.000 0.934 155 K HN 0.689 nan 8.250 nan 0.000 0.479 156 K N 2.579 122.955 120.400 -0.041 0.000 2.367 156 K HA 0.280 4.601 4.320 0.003 0.000 0.263 156 K C 0.262 176.832 176.600 -0.050 0.000 1.000 156 K CA 0.194 56.447 56.287 -0.056 0.000 0.891 156 K CB 0.699 33.148 32.500 -0.085 0.000 1.117 156 K HN 0.928 nan 8.250 nan 0.000 0.443 157 G N 2.511 111.292 108.800 -0.033 0.000 2.652 157 G HA2 -0.274 3.687 3.960 0.003 0.000 0.278 157 G HA3 -0.274 3.687 3.960 0.003 0.000 0.278 157 G C -0.004 174.885 174.900 -0.018 0.000 1.263 157 G CA 0.177 45.261 45.100 -0.026 0.000 0.966 157 G HN 0.544 nan 8.290 nan 0.000 0.544 158 S N 1.583 117.275 115.700 -0.013 0.000 2.902 158 S HA 0.495 4.967 4.470 0.003 0.000 0.250 158 S C -0.225 174.381 174.600 0.010 0.000 1.046 158 S CA -0.132 58.068 58.200 -0.001 0.000 1.069 158 S CB 0.403 63.602 63.200 -0.002 0.000 0.967 158 S HN 0.698 nan 8.310 nan 0.000 0.530 159 N N 0.761 119.465 118.700 0.008 0.000 2.277 159 N HA 0.416 5.158 4.740 0.003 0.000 0.286 159 N C -1.949 173.588 175.510 0.044 0.000 1.140 159 N CA -0.451 52.609 53.050 0.016 0.000 0.799 159 N CB 1.760 40.230 38.487 -0.029 0.000 1.596 159 N HN 0.251 nan 8.380 nan 0.000 0.473 160 Y N 2.048 122.310 120.300 -0.063 0.000 2.544 160 Y HA 0.399 4.951 4.550 0.003 0.000 0.347 160 Y C -2.336 173.550 175.900 -0.024 0.000 1.089 160 Y CA -1.514 56.549 58.100 -0.063 0.000 1.230 160 Y CB 0.903 39.404 38.460 0.069 0.000 1.101 160 Y HN 0.409 nan 8.280 nan 0.000 0.641 161 P HA -0.039 nan 4.420 nan 0.000 0.269 161 P C -0.147 177.237 177.300 0.140 0.000 1.211 161 P CA 0.089 63.189 63.100 -0.001 0.000 0.781 161 P CB 0.703 32.356 31.700 -0.078 0.000 0.877 162 V N 0.505 120.519 119.914 0.168 0.000 3.098 162 V HA 0.103 4.225 4.120 0.003 0.000 0.298 162 V C 0.814 177.024 176.094 0.194 0.000 1.200 162 V CA 0.810 63.214 62.300 0.173 0.000 1.321 162 V CB -0.549 31.349 31.823 0.125 0.000 0.947 162 V HN 0.717 nan 8.190 nan 0.000 0.513 163 A N 4.840 127.720 122.820 0.100 0.000 2.303 163 A HA 0.701 5.022 4.320 0.003 0.000 0.320 163 A C -0.256 177.458 177.584 0.215 0.000 1.192 163 A CA -0.766 51.310 52.037 0.064 0.000 0.821 163 A CB 0.651 19.434 19.000 -0.362 0.000 1.188 163 A HN 0.832 nan 8.150 nan 0.000 0.492 164 K N 1.092 121.667 120.400 0.290 0.000 2.324 164 K HA 0.683 5.005 4.320 0.003 0.000 0.253 164 K C -0.267 176.415 176.600 0.137 0.000 0.932 164 K CA -0.480 55.938 56.287 0.218 0.000 0.799 164 K CB 2.556 35.120 32.500 0.106 0.000 1.154 164 K HN 0.862 nan 8.250 nan 0.000 0.425 165 G N 0.700 109.606 108.800 0.177 0.000 2.753 165 G HA2 0.514 4.476 3.960 0.003 0.000 0.295 165 G HA3 0.514 4.476 3.960 0.003 0.000 0.295 165 G C -1.273 173.724 174.900 0.162 0.000 1.437 165 G CA -0.387 44.688 45.100 -0.041 0.000 1.094 165 G HN 0.415 nan 8.290 nan 0.000 0.540 166 S N -0.262 115.477 115.700 0.064 0.000 2.588 166 S HA 0.740 5.212 4.470 0.003 0.000 0.275 166 S C -1.828 172.870 174.600 0.164 0.000 1.130 166 S CA -0.664 57.611 58.200 0.126 0.000 0.855 166 S CB 2.061 65.290 63.200 0.048 0.000 1.116 166 S HN 0.892 nan 8.310 nan 0.000 0.472 167 Y N 2.272 122.592 120.300 0.034 0.000 2.274 167 Y HA 0.375 4.927 4.550 0.003 0.000 0.323 167 Y C -1.016 174.898 175.900 0.023 0.000 1.171 167 Y CA -0.600 57.512 58.100 0.020 0.000 1.163 167 Y CB 0.806 39.286 38.460 0.033 0.000 1.183 167 Y HN 0.695 nan 8.280 nan 0.000 0.424 168 N N 4.634 123.063 118.700 -0.451 0.000 2.405 168 N HA -0.006 4.736 4.740 0.003 0.000 0.260 168 N C -0.601 174.498 175.510 -0.686 0.000 1.152 168 N CA 0.157 52.998 53.050 -0.348 0.000 0.948 168 N CB 0.462 38.848 38.487 -0.168 0.000 1.111 168 N HN 0.808 nan 8.380 nan 0.000 0.485 169 N N 2.707 121.193 118.700 -0.356 0.000 2.400 169 N HA -0.033 4.709 4.740 0.003 0.000 0.278 169 N C 0.198 175.555 175.510 -0.254 0.000 1.247 169 N CA 0.044 52.985 53.050 -0.182 0.000 0.970 169 N CB 0.035 38.572 38.487 0.084 0.000 1.312 169 N HN 0.476 nan 8.380 nan 0.000 0.488 170 T N -1.020 113.400 114.554 -0.224 0.000 3.163 170 T HA 0.013 4.365 4.350 0.003 0.000 0.252 170 T C 1.289 175.889 174.700 -0.166 0.000 1.056 170 T CA 0.103 62.131 62.100 -0.119 0.000 0.947 170 T CB -0.369 68.525 68.868 0.044 0.000 1.016 170 T HN 0.419 nan 8.240 nan 0.000 0.554 171 S N 0.742 116.338 115.700 -0.173 0.000 2.593 171 S HA 0.397 4.869 4.470 0.003 0.000 0.217 171 S C 1.912 176.431 174.600 -0.136 0.000 0.966 171 S CA 0.126 58.278 58.200 -0.081 0.000 0.914 171 S CB -0.744 62.459 63.200 0.005 0.000 0.776 171 S HN 0.985 nan 8.310 nan 0.000 0.523 172 G N 0.352 108.943 108.800 -0.349 0.000 2.179 172 G HA2 -0.224 3.738 3.960 0.003 0.000 0.257 172 G HA3 -0.224 3.738 3.960 0.003 0.000 0.257 172 G C -0.253 174.559 174.900 -0.146 0.000 1.010 172 G CA 0.416 45.365 45.100 -0.251 0.000 0.736 172 G HN 0.635 nan 8.290 nan 0.000 0.513 173 E N -0.929 119.172 120.200 -0.165 0.000 2.375 173 E HA 0.252 4.604 4.350 0.003 0.000 0.280 173 E C -0.195 176.367 176.600 -0.063 0.000 0.972 173 E CA -0.885 55.477 56.400 -0.063 0.000 0.782 173 E CB 1.171 30.884 29.700 0.021 0.000 1.229 173 E HN 0.366 nan 8.360 nan 0.000 0.439 174 Q N 1.241 121.034 119.800 -0.013 0.000 2.428 174 Q HA 0.183 4.525 4.340 0.003 0.000 0.276 174 Q C -0.391 175.653 176.000 0.073 0.000 1.059 174 Q CA 0.742 56.561 55.803 0.028 0.000 0.923 174 Q CB 0.770 29.547 28.738 0.064 0.000 1.283 174 Q HN 0.356 nan 8.270 nan 0.000 0.447 175 M N 2.463 122.128 119.600 0.109 0.000 2.395 175 M HA 0.307 4.789 4.480 0.003 0.000 0.307 175 M C -1.744 174.692 176.300 0.227 0.000 1.091 175 M CA -1.158 54.229 55.300 0.145 0.000 0.919 175 M CB 1.380 34.042 32.600 0.103 0.000 1.662 175 M HN 0.535 nan 8.290 nan 0.000 0.440 176 L N 6.698 128.102 121.223 0.302 0.000 2.283 176 L HA 0.553 4.894 4.340 0.003 0.000 0.287 176 L C -1.514 175.624 176.870 0.447 0.000 1.073 176 L CA 0.232 55.309 54.840 0.395 0.000 0.822 176 L CB 0.224 42.510 42.059 0.378 0.000 1.186 176 L HN 0.617 nan 8.230 nan 0.000 0.436 177 I N 6.222 127.060 120.570 0.447 0.000 2.441 177 I HA 0.435 4.607 4.170 0.003 0.000 0.295 177 I C -0.330 176.155 176.117 0.614 0.000 0.994 177 I CA -0.500 61.081 61.300 0.468 0.000 1.144 177 I CB 1.722 39.975 38.000 0.422 0.000 1.314 177 I HN 0.504 nan 8.210 nan 0.000 0.445 178 I N 4.987 125.891 120.570 0.556 0.000 2.569 178 I HA 0.495 4.667 4.170 0.003 0.000 0.296 178 I C -1.030 175.424 176.117 0.561 0.000 1.028 178 I CA -0.497 61.086 61.300 0.473 0.000 1.082 178 I CB 1.975 40.176 38.000 0.335 0.000 1.264 178 I HN 0.733 nan 8.210 nan 0.000 0.429 179 W N 4.445 125.930 121.300 0.308 0.000 2.961 179 W HA 0.890 5.551 4.660 0.003 0.000 0.368 179 W C -0.982 175.700 176.519 0.270 0.000 1.213 179 W CA -0.802 56.722 57.345 0.298 0.000 1.173 179 W CB 0.871 30.571 29.460 0.400 0.000 1.487 179 W HN 0.655 nan 8.180 nan 0.000 0.585 180 G N -0.211 108.739 108.800 0.251 0.000 2.608 180 G HA2 0.601 4.563 3.960 0.003 0.000 0.291 180 G HA3 0.601 4.563 3.960 0.003 0.000 0.291 180 G C -2.433 172.383 174.900 -0.140 0.000 1.425 180 G CA -0.834 44.131 45.100 -0.226 0.000 0.787 180 G HN 0.936 nan 8.290 nan 0.000 0.484 181 V N 0.424 120.141 119.914 -0.328 0.000 2.656 181 V HA 0.467 4.589 4.120 0.003 0.000 0.307 181 V C -0.462 175.352 176.094 -0.467 0.000 1.051 181 V CA -0.935 61.166 62.300 -0.332 0.000 0.893 181 V CB 1.787 33.402 31.823 -0.346 0.000 0.999 181 V HN 0.859 nan 8.190 nan 0.000 0.426 182 H N 4.515 123.304 119.070 -0.469 0.000 2.562 182 H HA 0.358 4.916 4.556 0.003 0.000 0.314 182 H C -1.006 174.072 175.328 -0.417 0.000 1.079 182 H CA -0.511 55.330 56.048 -0.346 0.000 1.349 182 H CB 0.684 30.374 29.762 -0.121 0.000 1.432 182 H HN 0.695 nan 8.280 nan 0.000 0.479 183 H N 6.914 125.708 119.070 -0.460 0.000 2.661 183 H HA 0.209 4.767 4.556 0.003 0.000 0.290 183 H C -2.248 172.812 175.328 -0.446 0.000 1.082 183 H CA -1.935 53.917 56.048 -0.327 0.000 1.234 183 H CB 1.205 30.868 29.762 -0.165 0.000 1.387 183 H HN 0.550 nan 8.280 nan 0.000 0.476 184 P HA 0.063 nan 4.420 nan 0.000 0.288 184 P C 1.060 178.373 177.300 0.022 0.000 1.291 184 P CA -0.229 62.845 63.100 -0.043 0.000 0.766 184 P CB 0.967 32.753 31.700 0.143 0.000 1.242 185 I N -5.518 115.087 120.570 0.059 0.000 4.147 185 I HA 0.547 4.719 4.170 0.003 0.000 0.329 185 I C -0.259 175.884 176.117 0.045 0.000 1.424 185 I CA 0.258 61.586 61.300 0.045 0.000 1.127 185 I CB 0.327 38.355 38.000 0.047 0.000 1.128 185 I HN -0.099 nan 8.210 nan 0.000 0.417 186 D N 1.041 121.474 120.400 0.056 0.000 2.836 186 D HA 0.130 4.772 4.640 0.003 0.000 0.215 186 D C -0.069 176.265 176.300 0.056 0.000 1.255 186 D CA -0.267 53.763 54.000 0.050 0.000 0.822 186 D CB 2.315 43.144 40.800 0.050 0.000 1.656 186 D HN 0.097 nan 8.370 nan 0.000 0.511 187 E N 0.872 121.098 120.200 0.044 0.000 2.347 187 E HA -0.110 4.242 4.350 0.003 0.000 0.196 187 E C 0.842 177.467 176.600 0.041 0.000 1.008 187 E CA 1.083 57.510 56.400 0.044 0.000 0.852 187 E CB 0.420 30.140 29.700 0.033 0.000 0.783 187 E HN 0.180 nan 8.360 nan 0.000 0.505 188 K N 0.255 120.677 120.400 0.036 0.000 2.098 188 K HA -0.051 4.271 4.320 0.003 0.000 0.203 188 K C 1.866 178.483 176.600 0.029 0.000 1.051 188 K CA 0.825 57.128 56.287 0.027 0.000 0.957 188 K CB 0.016 32.529 32.500 0.022 0.000 0.738 188 K HN 0.015 nan 8.250 nan 0.000 0.447 189 E N 0.723 120.949 120.200 0.045 0.000 2.268 189 E HA -0.242 4.109 4.350 0.003 0.000 0.195 189 E C 1.954 178.590 176.600 0.061 0.000 0.995 189 E CA 0.794 57.225 56.400 0.052 0.000 0.836 189 E CB 0.235 29.988 29.700 0.088 0.000 0.763 189 E HN 0.218 nan 8.360 nan 0.000 0.491 190 Q N 1.068 120.923 119.800 0.093 0.000 1.990 190 Q HA -0.162 4.180 4.340 0.003 0.000 0.200 190 Q C 2.055 178.107 176.000 0.086 0.000 0.980 190 Q CA 2.061 57.953 55.803 0.149 0.000 0.832 190 Q CB -0.053 28.763 28.738 0.129 0.000 0.897 190 Q HN 0.192 nan 8.270 nan 0.000 0.427 191 R N -0.966 119.559 120.500 0.041 0.000 2.115 191 R HA -0.003 4.339 4.340 0.003 0.000 0.226 191 R C 2.112 178.394 176.300 -0.029 0.000 1.100 191 R CA 1.466 57.575 56.100 0.014 0.000 0.980 191 R CB -0.835 29.476 30.300 0.017 0.000 0.875 191 R HN 0.185 nan 8.270 nan 0.000 0.445 192 T N 1.011 115.542 114.554 -0.039 0.000 3.098 192 T HA 0.074 4.426 4.350 0.003 0.000 0.266 192 T C 1.481 176.092 174.700 -0.147 0.000 1.145 192 T CA 0.681 62.742 62.100 -0.065 0.000 1.092 192 T CB 0.067 68.910 68.868 -0.042 0.000 0.908 192 T HN 0.169 nan 8.240 nan 0.000 0.526 193 L N -1.766 119.309 121.223 -0.248 0.000 2.694 193 L HA 0.261 4.603 4.340 0.003 0.000 0.228 193 L C 0.413 176.780 176.870 -0.838 0.000 1.048 193 L CA 0.457 54.936 54.840 -0.603 0.000 0.887 193 L CB 0.666 42.245 42.059 -0.800 0.000 1.265 193 L HN 0.262 nan 8.230 nan 0.000 0.492 194 Y N -1.825 118.412 120.300 -0.105 0.000 2.717 194 Y HA 0.223 4.775 4.550 0.003 0.000 0.250 194 Y C 1.359 177.166 175.900 -0.156 0.000 1.149 194 Y CA -0.448 57.506 58.100 -0.244 0.000 1.211 194 Y CB 0.615 38.778 38.460 -0.494 0.000 1.289 194 Y HN 0.004 nan 8.280 nan 0.000 0.552 195 Q N 0.401 120.216 119.800 0.024 0.000 1.957 195 Q HA -0.314 4.028 4.340 0.003 0.000 0.170 195 Q C -0.381 175.640 176.000 0.035 0.000 2.889 195 Q CA 2.310 58.133 55.803 0.033 0.000 0.375 195 Q CB -1.457 27.314 28.738 0.056 0.000 0.375 195 Q HN 0.734 nan 8.270 nan 0.000 0.443 196 N N -1.170 117.546 118.700 0.027 0.000 2.327 196 N HA 0.325 5.067 4.740 0.003 0.000 0.257 196 N C 0.977 176.493 175.510 0.011 0.000 1.281 196 N CA 0.236 53.296 53.050 0.016 0.000 0.942 196 N CB 0.624 39.111 38.487 -0.001 0.000 1.199 196 N HN 0.019 nan 8.380 nan 0.000 0.532 197 V N -1.370 118.551 119.914 0.012 0.000 3.141 197 V HA 0.219 4.341 4.120 0.003 0.000 0.225 197 V C 0.922 177.025 176.094 0.014 0.000 1.352 197 V CA 0.351 62.661 62.300 0.017 0.000 1.316 197 V CB 0.554 32.392 31.823 0.025 0.000 1.126 197 V HN 0.818 nan 8.190 nan 0.000 0.493 198 G N 2.819 111.636 108.800 0.027 0.000 3.343 198 G HA2 0.415 4.377 3.960 0.003 0.000 0.279 198 G HA3 0.415 4.377 3.960 0.003 0.000 0.279 198 G C 0.324 175.265 174.900 0.068 0.000 0.919 198 G CA 0.587 45.712 45.100 0.042 0.000 1.812 198 G HN 0.450 nan 8.290 nan 0.000 0.584 199 T N -0.852 113.716 114.554 0.025 0.000 2.927 199 T HA 0.735 5.086 4.350 0.003 0.000 0.281 199 T C -0.216 174.529 174.700 0.074 0.000 0.998 199 T CA -0.749 61.343 62.100 -0.014 0.000 1.019 199 T CB 1.590 70.342 68.868 -0.193 0.000 1.061 199 T HN 0.592 nan 8.240 nan 0.000 0.518 200 Y N -1.300 118.963 120.300 -0.062 0.000 2.669 200 Y HA 0.799 5.351 4.550 0.003 0.000 0.335 200 Y C -1.686 174.190 175.900 -0.039 0.000 1.116 200 Y CA -1.718 56.357 58.100 -0.041 0.000 1.081 200 Y CB 1.093 39.545 38.460 -0.012 0.000 1.297 200 Y HN 0.480 nan 8.280 nan 0.000 0.484 201 V N 1.819 121.795 119.914 0.103 0.000 2.462 201 V HA 0.416 4.537 4.120 0.003 0.000 0.288 201 V C -0.792 175.405 176.094 0.171 0.000 1.020 201 V CA -0.500 61.826 62.300 0.044 0.000 0.857 201 V CB 1.152 33.007 31.823 0.053 0.000 1.013 201 V HN 0.816 nan 8.190 nan 0.000 0.431 202 S N 3.795 119.594 115.700 0.164 0.000 2.454 202 S HA 0.824 5.296 4.470 0.003 0.000 0.306 202 S C -0.442 174.079 174.600 -0.131 0.000 1.100 202 S CA -0.375 57.889 58.200 0.107 0.000 1.087 202 S CB 1.444 64.781 63.200 0.228 0.000 1.019 202 S HN 0.467 nan 8.310 nan 0.000 0.480 203 V N 2.658 122.396 119.914 -0.293 0.000 3.019 203 V HA 0.979 5.101 4.120 0.003 0.000 0.317 203 V C 0.587 176.442 176.094 -0.398 0.000 1.094 203 V CA -0.642 61.275 62.300 -0.639 0.000 1.000 203 V CB 1.910 33.028 31.823 -1.175 0.000 1.060 203 V HN 0.989 nan 8.190 nan 0.000 0.443 204 G N 0.436 108.981 108.800 -0.425 0.000 2.768 204 G HA2 0.662 4.624 3.960 0.003 0.000 0.297 204 G HA3 0.662 4.624 3.960 0.003 0.000 0.297 204 G C -0.797 173.988 174.900 -0.193 0.000 1.430 204 G CA 0.219 45.179 45.100 -0.233 0.000 1.030 204 G HN 0.952 nan 8.290 nan 0.000 0.553 205 T N -1.886 112.599 114.554 -0.116 0.000 2.591 205 T HA 0.590 4.942 4.350 0.003 0.000 0.274 205 T C 1.212 175.896 174.700 -0.028 0.000 0.945 205 T CA 0.138 62.201 62.100 -0.062 0.000 1.087 205 T CB 1.318 70.163 68.868 -0.038 0.000 1.416 205 T HN 0.323 nan 8.240 nan 0.000 0.514 206 S N 0.427 116.126 115.700 -0.002 0.000 2.489 206 S HA 0.086 4.558 4.470 0.003 0.000 0.228 206 S C 1.485 176.089 174.600 0.007 0.000 0.995 206 S CA 1.221 59.426 58.200 0.008 0.000 0.934 206 S CB -0.569 62.646 63.200 0.026 0.000 0.771 206 S HN 0.946 nan 8.310 nan 0.000 0.522 207 T N -1.580 112.977 114.554 0.005 0.000 3.192 207 T HA 0.481 4.833 4.350 0.003 0.000 0.295 207 T C -0.387 174.312 174.700 -0.002 0.000 0.947 207 T CA -0.453 61.651 62.100 0.007 0.000 0.916 207 T CB 0.104 68.984 68.868 0.020 0.000 1.169 207 T HN 0.127 nan 8.240 nan 0.000 0.540 208 L N 1.260 122.474 121.223 -0.015 0.000 2.422 208 L HA 0.864 5.205 4.340 0.003 0.000 0.264 208 L C -2.076 174.766 176.870 -0.045 0.000 0.984 208 L CA -0.538 54.290 54.840 -0.021 0.000 0.819 208 L CB 2.532 44.584 42.059 -0.012 0.000 1.330 208 L HN 0.150 nan 8.230 nan 0.000 0.410 209 N N 3.174 121.855 118.700 -0.032 0.000 2.629 209 N HA 0.408 5.150 4.740 0.003 0.000 0.277 209 N C -1.911 173.589 175.510 -0.017 0.000 1.188 209 N CA -0.482 52.544 53.050 -0.040 0.000 0.835 209 N CB 1.057 39.526 38.487 -0.030 0.000 1.420 209 N HN 0.667 nan 8.380 nan 0.000 0.542 210 K N 2.261 122.649 120.400 -0.020 0.000 2.507 210 K HA 0.494 4.816 4.320 0.003 0.000 0.251 210 K C -1.264 175.366 176.600 0.051 0.000 0.943 210 K CA -0.696 55.616 56.287 0.041 0.000 0.794 210 K CB 1.351 33.933 32.500 0.135 0.000 1.188 210 K HN 0.443 nan 8.250 nan 0.000 0.428 211 R N 2.796 123.334 120.500 0.062 0.000 2.513 211 R HA 0.301 4.643 4.340 0.003 0.000 0.283 211 R C -1.340 175.019 176.300 0.098 0.000 1.535 211 R CA -0.276 55.872 56.100 0.080 0.000 1.315 211 R CB 1.047 31.352 30.300 0.007 0.000 1.163 211 R HN 0.568 nan 8.270 nan 0.000 0.573 212 S N 1.446 117.230 115.700 0.139 0.000 2.586 212 S HA 0.357 4.829 4.470 0.003 0.000 0.274 212 S C 0.043 174.719 174.600 0.127 0.000 1.281 212 S CA -0.508 57.767 58.200 0.126 0.000 1.035 212 S CB 1.649 64.934 63.200 0.141 0.000 0.962 212 S HN 0.645 nan 8.310 nan 0.000 0.512 213 T N -0.048 114.570 114.554 0.107 0.000 2.912 213 T HA 0.683 5.034 4.350 0.003 0.000 0.288 213 T C -3.121 171.641 174.700 0.102 0.000 1.030 213 T CA -2.445 59.711 62.100 0.093 0.000 1.020 213 T CB 1.054 69.971 68.868 0.081 0.000 1.056 213 T HN 0.214 nan 8.240 nan 0.000 0.480 214 P HA 0.344 nan 4.420 nan 0.000 0.274 214 P C -0.832 176.598 177.300 0.217 0.000 1.237 214 P CA -0.484 62.694 63.100 0.130 0.000 0.793 214 P CB 0.323 32.002 31.700 -0.036 0.000 0.977 215 E N 1.530 121.955 120.200 0.376 0.000 2.346 215 E HA 0.321 4.673 4.350 0.003 0.000 0.239 215 E C -0.314 176.316 176.600 0.050 0.000 0.943 215 E CA -0.351 56.089 56.400 0.066 0.000 0.751 215 E CB 0.600 30.216 29.700 -0.141 0.000 1.241 215 E HN 0.357 nan 8.360 nan 0.000 0.423 216 I N 2.254 122.855 120.570 0.052 0.000 2.575 216 I HA 0.415 4.587 4.170 0.003 0.000 0.285 216 I C 0.268 176.393 176.117 0.013 0.000 1.085 216 I CA 0.003 61.325 61.300 0.038 0.000 1.403 216 I CB 0.910 38.935 38.000 0.042 0.000 1.409 216 I HN 0.510 nan 8.210 nan 0.000 0.557 217 A N 3.672 126.498 122.820 0.011 0.000 2.583 217 A HA 0.455 4.777 4.320 0.003 0.000 0.298 217 A C -0.423 177.165 177.584 0.008 0.000 1.055 217 A CA -0.656 51.382 52.037 0.002 0.000 0.714 217 A CB 0.813 19.803 19.000 -0.016 0.000 1.277 217 A HN 0.574 nan 8.150 nan 0.000 0.406 218 T N 2.797 117.356 114.554 0.008 0.000 2.946 218 T HA 0.424 4.775 4.350 0.003 0.000 0.311 218 T C 0.196 174.899 174.700 0.006 0.000 1.063 218 T CA 0.449 62.555 62.100 0.010 0.000 1.139 218 T CB -0.124 68.749 68.868 0.008 0.000 0.994 218 T HN 0.629 nan 8.240 nan 0.000 0.547 219 R N 2.125 122.631 120.500 0.009 0.000 2.739 219 R HA 0.452 4.794 4.340 0.003 0.000 0.271 219 R C -3.019 173.286 176.300 0.008 0.000 1.010 219 R CA -2.020 54.084 56.100 0.007 0.000 0.897 219 R CB 0.448 30.753 30.300 0.009 0.000 1.236 219 R HN 0.373 nan 8.270 nan 0.000 0.466 220 P HA 0.099 nan 4.420 nan 0.000 0.269 220 P C -0.853 176.449 177.300 0.003 0.000 1.215 220 P CA -0.244 62.858 63.100 0.004 0.000 0.780 220 P CB 0.562 32.265 31.700 0.004 0.000 0.898 221 K N 0.638 121.037 120.400 -0.001 0.000 2.218 221 K HA 0.503 4.825 4.320 0.003 0.000 0.276 221 K C -0.813 175.779 176.600 -0.014 0.000 1.022 221 K CA -0.521 55.761 56.287 -0.009 0.000 0.946 221 K CB 0.774 33.268 32.500 -0.011 0.000 1.000 221 K HN 0.120 nan 8.250 nan 0.000 0.468 222 V N 3.492 123.390 119.914 -0.027 0.000 2.733 222 V HA 0.087 4.209 4.120 0.003 0.000 0.306 222 V C -0.462 175.598 176.094 -0.058 0.000 1.084 222 V CA -0.958 61.326 62.300 -0.028 0.000 0.905 222 V CB 1.732 33.550 31.823 -0.009 0.000 1.010 222 V HN 0.884 nan 8.190 nan 0.000 0.424 223 N N 3.606 122.277 118.700 -0.049 0.000 2.666 223 N HA -0.242 4.500 4.740 0.003 0.000 0.248 223 N C 1.124 176.580 175.510 -0.092 0.000 1.118 223 N CA 2.098 55.108 53.050 -0.066 0.000 0.722 223 N CB -0.882 37.560 38.487 -0.075 0.000 1.050 223 N HN 1.562 nan 8.380 nan 0.000 0.550 224 G N -2.578 106.179 108.800 -0.072 0.000 2.218 224 G HA2 -0.255 3.707 3.960 0.003 0.000 0.216 224 G HA3 -0.255 3.707 3.960 0.003 0.000 0.216 224 G C -0.216 174.643 174.900 -0.068 0.000 0.994 224 G CA 0.178 45.239 45.100 -0.063 0.000 0.637 224 G HN 0.350 nan 8.290 nan 0.000 0.505 225 L N 0.552 121.713 121.223 -0.104 0.000 2.362 225 L HA 0.705 5.047 4.340 0.003 0.000 0.275 225 L C 1.453 178.301 176.870 -0.036 0.000 0.998 225 L CA -0.194 54.587 54.840 -0.099 0.000 0.820 225 L CB 2.012 43.900 42.059 -0.286 0.000 1.270 225 L HN 0.092 nan 8.230 nan 0.000 0.415 226 G N 0.588 109.395 108.800 0.012 0.000 2.880 226 G HA2 0.027 3.989 3.960 0.003 0.000 0.209 226 G HA3 0.027 3.989 3.960 0.003 0.000 0.209 226 G C 0.374 175.303 174.900 0.049 0.000 1.157 226 G CA 0.122 45.238 45.100 0.026 0.000 0.779 226 G HN 0.555 nan 8.290 nan 0.000 0.539 227 S N 0.258 116.012 115.700 0.089 0.000 2.549 227 S HA 0.812 5.284 4.470 0.003 0.000 0.297 227 S C -0.390 174.359 174.600 0.248 0.000 1.115 227 S CA -0.983 57.291 58.200 0.124 0.000 1.059 227 S CB 2.450 65.746 63.200 0.161 0.000 1.046 227 S HN 0.121 nan 8.310 nan 0.000 0.506 228 R N 0.915 121.535 120.500 0.199 0.000 2.892 228 R HA 0.567 4.909 4.340 0.003 0.000 0.265 228 R C -0.856 175.579 176.300 0.225 0.000 1.025 228 R CA -0.815 55.469 56.100 0.306 0.000 0.982 228 R CB 1.296 31.710 30.300 0.190 0.000 1.185 228 R HN 0.667 nan 8.270 nan 0.000 0.484 229 M N 1.108 120.832 119.600 0.207 0.000 2.311 229 M HA 0.302 4.784 4.480 0.003 0.000 0.325 229 M C -0.217 175.934 176.300 -0.249 0.000 1.061 229 M CA -0.396 54.824 55.300 -0.134 0.000 0.957 229 M CB 2.223 34.671 32.600 -0.254 0.000 1.646 229 M HN 0.439 nan 8.290 nan 0.000 0.434 230 E N 3.823 123.810 120.200 -0.354 0.000 2.114 230 E HA 0.449 4.801 4.350 0.003 0.000 0.266 230 E C -1.713 174.568 176.600 -0.532 0.000 0.896 230 E CA -0.370 55.874 56.400 -0.260 0.000 0.750 230 E CB 0.961 30.681 29.700 0.034 0.000 1.121 230 E HN 0.460 nan 8.360 nan 0.000 0.413 231 F N 1.854 121.590 119.950 -0.356 0.000 2.432 231 F HA 0.459 4.988 4.527 0.003 0.000 0.329 231 F C 0.505 175.801 175.800 -0.841 0.000 1.076 231 F CA -0.368 57.231 58.000 -0.668 0.000 1.018 231 F CB 1.976 40.425 39.000 -0.919 0.000 1.201 231 F HN 0.310 nan 8.300 nan 0.000 0.489 232 S N 0.897 116.120 115.700 -0.795 0.000 2.651 232 S HA 0.581 5.052 4.470 0.003 0.000 0.279 232 S C -1.570 172.553 174.600 -0.795 0.000 1.148 232 S CA -0.893 56.823 58.200 -0.807 0.000 0.837 232 S CB 2.348 64.978 63.200 -0.951 0.000 1.138 232 S HN 0.747 nan 8.310 nan 0.000 0.478 233 W N -0.211 120.749 121.300 -0.567 0.000 3.098 233 W HA 0.834 5.496 4.660 0.003 0.000 0.367 233 W C -0.884 175.740 176.519 0.175 0.000 1.163 233 W CA -0.680 56.589 57.345 -0.125 0.000 1.113 233 W CB 0.681 30.201 29.460 0.100 0.000 1.501 233 W HN 0.860 nan 8.180 nan 0.000 0.598 234 T N -0.367 114.515 114.554 0.547 0.000 2.663 234 T HA 0.383 4.735 4.350 0.003 0.000 0.305 234 T C -2.243 172.710 174.700 0.421 0.000 1.660 234 T CA -0.672 61.612 62.100 0.308 0.000 0.976 234 T CB 1.213 70.271 68.868 0.316 0.000 1.705 234 T HN 0.538 nan 8.240 nan 0.000 0.494 235 L N 3.232 124.619 121.223 0.273 0.000 2.502 235 L HA 0.475 4.817 4.340 0.003 0.000 0.247 235 L C -0.357 176.617 176.870 0.173 0.000 1.180 235 L CA -0.740 54.253 54.840 0.256 0.000 0.956 235 L CB 0.855 43.060 42.059 0.244 0.000 1.282 235 L HN 0.639 nan 8.230 nan 0.000 0.470 236 L N 2.482 123.810 121.223 0.175 0.000 2.660 236 L HA -0.008 4.333 4.340 0.003 0.000 0.272 236 L C 0.505 177.431 176.870 0.094 0.000 1.194 236 L CA 0.754 55.671 54.840 0.128 0.000 0.945 236 L CB 0.070 42.223 42.059 0.157 0.000 1.212 236 L HN 0.365 nan 8.230 nan 0.000 0.490 237 D N 4.305 124.744 120.400 0.064 0.000 2.393 237 D HA 0.121 4.762 4.640 0.003 0.000 0.246 237 D C 0.317 176.588 176.300 -0.048 0.000 1.275 237 D CA -0.082 53.934 54.000 0.027 0.000 0.979 237 D CB 0.407 41.234 40.800 0.045 0.000 1.101 237 D HN 0.513 nan 8.370 nan 0.000 0.505 238 M N -0.527 118.984 119.600 -0.148 0.000 2.239 238 M HA 0.029 4.511 4.480 0.003 0.000 0.348 238 M C -0.054 176.038 176.300 -0.348 0.000 1.239 238 M CA 0.494 55.497 55.300 -0.494 0.000 1.114 238 M CB 0.242 32.402 32.600 -0.734 0.000 1.641 238 M HN 0.542 nan 8.290 nan 0.000 0.453 239 W N -0.395 120.914 121.300 0.015 0.000 2.589 239 W HA -0.266 4.395 4.660 0.003 0.000 0.272 239 W C -0.092 176.418 176.519 -0.016 0.000 1.060 239 W CA 0.053 57.389 57.345 -0.014 0.000 0.533 239 W CB -1.677 27.777 29.460 -0.009 0.000 2.084 239 W HN 0.497 nan 8.180 nan 0.000 1.371 240 D N 0.494 120.958 120.400 0.107 0.000 2.177 240 D HA 0.386 5.027 4.640 0.003 0.000 0.247 240 D C 0.458 176.788 176.300 0.049 0.000 1.063 240 D CA 0.078 54.124 54.000 0.078 0.000 0.867 240 D CB 1.164 42.003 40.800 0.065 0.000 1.168 240 D HN -0.184 nan 8.370 nan 0.000 0.445 241 T N 2.900 117.473 114.554 0.033 0.000 2.904 241 T HA 0.367 4.719 4.350 0.003 0.000 0.290 241 T C 0.223 174.943 174.700 0.033 0.000 1.018 241 T CA -0.349 61.764 62.100 0.022 0.000 1.075 241 T CB 0.532 69.401 68.868 0.000 0.000 0.986 241 T HN 0.345 nan 8.240 nan 0.000 0.523 242 I N 1.935 122.543 120.570 0.063 0.000 2.910 242 I HA 0.546 4.717 4.170 0.003 0.000 0.310 242 I C -0.977 175.095 176.117 -0.075 0.000 1.043 242 I CA -0.904 60.373 61.300 -0.038 0.000 1.053 242 I CB 1.697 39.694 38.000 -0.005 0.000 1.242 242 I HN 0.445 nan 8.210 nan 0.000 0.452 243 N N 4.504 123.038 118.700 -0.277 0.000 2.235 243 N HA 0.488 5.230 4.740 0.003 0.000 0.293 243 N C -1.813 173.430 175.510 -0.446 0.000 1.083 243 N CA -0.224 52.705 53.050 -0.202 0.000 0.801 243 N CB 2.068 40.484 38.487 -0.118 0.000 1.559 243 N HN 0.346 nan 8.380 nan 0.000 0.472 244 F N 0.398 120.330 119.950 -0.029 0.000 2.551 244 F HA 0.440 4.969 4.527 0.003 0.000 0.316 244 F C 0.295 176.111 175.800 0.026 0.000 1.089 244 F CA -0.580 57.401 58.000 -0.031 0.000 0.915 244 F CB 2.268 41.293 39.000 0.042 0.000 1.186 244 F HN 0.293 nan 8.300 nan 0.000 0.456 245 E N 1.617 121.915 120.200 0.162 0.000 2.307 245 E HA 0.502 4.854 4.350 0.003 0.000 0.280 245 E C -1.790 174.786 176.600 -0.039 0.000 0.900 245 E CA -0.351 56.111 56.400 0.104 0.000 0.790 245 E CB 1.767 31.551 29.700 0.140 0.000 1.261 245 E HN 0.499 nan 8.360 nan 0.000 0.405 246 S N 1.870 117.493 115.700 -0.128 0.000 2.546 246 S HA 0.341 4.813 4.470 0.003 0.000 0.272 246 S C -0.327 174.148 174.600 -0.208 0.000 1.140 246 S CA -0.432 57.589 58.200 -0.298 0.000 0.920 246 S CB 1.430 64.536 63.200 -0.156 0.000 1.083 246 S HN 0.502 nan 8.310 nan 0.000 0.476 247 T N 0.746 115.043 114.554 -0.428 0.000 3.264 247 T HA 0.629 4.981 4.350 0.003 0.000 0.257 247 T C 0.650 175.132 174.700 -0.364 0.000 0.976 247 T CA 0.005 62.010 62.100 -0.159 0.000 0.908 247 T CB -0.257 68.512 68.868 -0.165 0.000 1.082 247 T HN 1.393 nan 8.240 nan 0.000 0.567 248 G N 1.315 109.807 108.800 -0.513 0.000 2.326 248 G HA2 0.227 4.189 3.960 0.003 0.000 0.478 248 G HA3 0.227 4.189 3.960 0.003 0.000 0.478 248 G C -0.281 174.080 174.900 -0.897 0.000 1.551 248 G CA -0.596 43.859 45.100 -1.075 0.000 0.946 248 G HN 0.115 nan 8.290 nan 0.000 0.671 249 N N -2.140 115.767 118.700 -1.323 0.000 2.901 249 N HA -0.180 4.561 4.740 0.003 0.000 0.248 249 N C 0.202 175.495 175.510 -0.360 0.000 1.044 249 N CA 1.047 53.578 53.050 -0.866 0.000 0.847 249 N CB -0.769 37.309 38.487 -0.682 0.000 1.127 249 N HN 1.181 nan 8.380 nan 0.000 0.562 250 L N 2.083 123.153 121.223 -0.257 0.000 2.265 250 L HA 0.443 4.785 4.340 0.003 0.000 0.288 250 L C -0.072 176.711 176.870 -0.146 0.000 1.058 250 L CA -0.312 54.438 54.840 -0.150 0.000 0.809 250 L CB 0.563 42.526 42.059 -0.160 0.000 1.179 250 L HN -0.021 nan 8.230 nan 0.000 0.429 251 I N 5.838 126.371 120.570 -0.062 0.000 2.301 251 I HA 0.422 4.593 4.170 0.003 0.000 0.292 251 I C 0.626 176.769 176.117 0.042 0.000 1.046 251 I CA -0.181 61.122 61.300 0.006 0.000 1.282 251 I CB 0.465 38.546 38.000 0.136 0.000 1.409 251 I HN 0.795 nan 8.210 nan 0.000 0.484 252 A N 9.576 132.343 122.820 -0.089 0.000 2.282 252 A HA 0.870 5.192 4.320 0.003 0.000 0.319 252 A C -2.483 175.106 177.584 0.009 0.000 1.121 252 A CA -1.404 50.539 52.037 -0.157 0.000 0.836 252 A CB 0.630 19.414 19.000 -0.360 0.000 1.146 252 A HN 0.418 nan 8.150 nan 0.000 0.494 253 P HA 0.341 nan 4.420 nan 0.000 0.276 253 P C 0.069 177.376 177.300 0.012 0.000 1.261 253 P CA -0.107 63.025 63.100 0.054 0.000 0.800 253 P CB 1.040 32.771 31.700 0.051 0.000 1.066 254 E N -1.275 118.915 120.200 -0.017 0.000 2.505 254 E HA 0.101 4.453 4.350 0.003 0.000 0.212 254 E C -0.566 175.693 176.600 -0.568 0.000 0.825 254 E CA 0.092 56.336 56.400 -0.261 0.000 1.333 254 E CB 0.381 29.924 29.700 -0.261 0.000 1.319 254 E HN 0.377 nan 8.360 nan 0.000 0.658 255 Y N -0.550 119.645 120.300 -0.175 0.000 2.429 255 Y HA 0.655 5.207 4.550 0.003 0.000 0.342 255 Y C 0.592 176.224 175.900 -0.448 0.000 1.004 255 Y CA -0.714 57.185 58.100 -0.336 0.000 1.075 255 Y CB 2.065 40.278 38.460 -0.413 0.000 1.214 255 Y HN -0.033 nan 8.280 nan 0.000 0.455 256 G N 0.785 109.354 108.800 -0.386 0.000 2.601 256 G HA2 0.655 4.616 3.960 0.003 0.000 0.317 256 G HA3 0.655 4.616 3.960 0.003 0.000 0.317 256 G C -1.883 172.603 174.900 -0.691 0.000 1.246 256 G CA -0.724 44.143 45.100 -0.388 0.000 1.012 256 G HN 0.391 nan 8.290 nan 0.000 0.494 257 F N 0.248 120.123 119.950 -0.125 0.000 2.513 257 F HA 0.381 4.910 4.527 0.003 0.000 0.358 257 F C 0.548 176.230 175.800 -0.197 0.000 1.118 257 F CA -0.774 57.043 58.000 -0.304 0.000 1.037 257 F CB 2.036 40.846 39.000 -0.317 0.000 1.276 257 F HN 0.087 nan 8.300 nan 0.000 0.446 258 K N 4.486 124.817 120.400 -0.115 0.000 2.361 258 K HA 0.217 4.539 4.320 0.003 0.000 0.283 258 K C -0.418 176.169 176.600 -0.022 0.000 1.078 258 K CA 0.284 56.542 56.287 -0.048 0.000 1.041 258 K CB 0.568 33.033 32.500 -0.059 0.000 0.932 258 K HN 0.633 nan 8.250 nan 0.000 0.462 259 I N 1.549 122.191 120.570 0.121 0.000 2.439 259 I HA 0.157 4.329 4.170 0.003 0.000 0.285 259 I C -1.087 175.095 176.117 0.107 0.000 1.021 259 I CA -0.282 61.144 61.300 0.210 0.000 1.091 259 I CB 1.609 39.819 38.000 0.350 0.000 1.242 259 I HN 0.352 nan 8.210 nan 0.000 0.439 260 S N 7.909 123.656 115.700 0.078 0.000 2.474 260 S HA 0.596 5.068 4.470 0.003 0.000 0.321 260 S C -0.863 173.725 174.600 -0.020 0.000 1.080 260 S CA -0.619 57.613 58.200 0.054 0.000 1.106 260 S CB 0.518 63.781 63.200 0.105 0.000 0.984 260 S HN 0.758 nan 8.310 nan 0.000 0.464 261 K N 1.573 121.949 120.400 -0.040 0.000 2.532 261 K HA 0.926 5.248 4.320 0.003 0.000 0.265 261 K C -0.082 176.479 176.600 -0.065 0.000 0.948 261 K CA -0.790 55.439 56.287 -0.096 0.000 0.842 261 K CB 1.509 33.924 32.500 -0.142 0.000 1.392 261 K HN 0.640 nan 8.250 nan 0.000 0.436 262 R N 0.518 120.967 120.500 -0.085 0.000 5.175 262 R HA 0.279 4.621 4.340 0.003 0.000 0.053 262 R C 0.873 177.091 176.300 -0.136 0.000 0.736 262 R CA 0.579 56.601 56.100 -0.130 0.000 1.882 262 R CB -1.535 28.649 30.300 -0.192 0.000 0.909 262 R HN 1.149 nan 8.270 nan 0.000 0.442 263 G N -1.364 107.338 108.800 -0.164 0.000 3.812 263 G HA2 0.488 4.450 3.960 0.003 0.000 0.149 263 G HA3 0.488 4.450 3.960 0.003 0.000 0.149 263 G C 0.232 175.027 174.900 -0.176 0.000 1.225 263 G CA 1.367 46.355 45.100 -0.186 0.000 0.812 263 G HN 1.932 nan 8.290 nan 0.000 0.753 264 S N -0.703 114.888 115.700 -0.182 0.000 2.969 264 S HA -0.038 4.434 4.470 0.003 0.000 0.856 264 S C 0.516 175.020 174.600 -0.160 0.000 0.942 264 S CA 1.177 59.254 58.200 -0.204 0.000 1.387 264 S CB -0.836 62.273 63.200 -0.153 0.000 0.992 264 S HN 1.522 nan 8.310 nan 0.000 0.268 265 S N 3.735 119.361 115.700 -0.123 0.000 3.609 265 S HA 0.941 5.413 4.470 0.003 0.000 0.182 265 S C 0.609 175.241 174.600 0.053 0.000 0.942 265 S CA 1.025 59.295 58.200 0.118 0.000 1.310 265 S CB 1.067 64.430 63.200 0.272 0.000 1.020 265 S HN 2.303 nan 8.310 nan 0.000 0.841 266 G N 0.233 109.071 108.800 0.065 0.000 2.368 266 G HA2 0.444 4.406 3.960 0.003 0.000 0.293 266 G HA3 0.444 4.406 3.960 0.003 0.000 0.293 266 G C -1.829 173.093 174.900 0.037 0.000 1.467 266 G CA -0.819 44.305 45.100 0.039 0.000 0.804 266 G HN 0.598 nan 8.290 nan 0.000 0.535 267 I N 0.623 121.188 120.570 -0.007 0.000 2.428 267 I HA 0.480 4.652 4.170 0.003 0.000 0.296 267 I C 0.161 176.263 176.117 -0.025 0.000 0.985 267 I CA -0.651 60.637 61.300 -0.021 0.000 1.260 267 I CB 1.914 39.866 38.000 -0.080 0.000 1.389 267 I HN 0.509 nan 8.210 nan 0.000 0.484 268 M N 6.403 126.005 119.600 0.003 0.000 2.044 268 M HA 0.308 4.790 4.480 0.003 0.000 0.333 268 M C -0.898 175.371 176.300 -0.051 0.000 1.004 268 M CA -0.690 54.579 55.300 -0.052 0.000 0.954 268 M CB 0.429 32.969 32.600 -0.101 0.000 1.468 268 M HN 0.275 nan 8.290 nan 0.000 0.414 269 K N 3.360 123.722 120.400 -0.064 0.000 2.412 269 K HA 0.262 4.584 4.320 0.003 0.000 0.284 269 K C -0.389 176.167 176.600 -0.072 0.000 1.046 269 K CA 0.181 56.433 56.287 -0.059 0.000 0.999 269 K CB 0.618 33.093 32.500 -0.041 0.000 0.941 269 K HN 0.790 nan 8.250 nan 0.000 0.474 270 T N 1.312 115.827 114.554 -0.065 0.000 2.977 270 T HA 0.156 4.508 4.350 0.003 0.000 0.345 270 T C 0.052 174.717 174.700 -0.057 0.000 1.562 270 T CA -0.532 61.526 62.100 -0.069 0.000 1.090 270 T CB 0.953 69.778 68.868 -0.071 0.000 1.383 270 T HN 0.439 nan 8.240 nan 0.000 0.484 271 E N 1.586 121.754 120.200 -0.052 0.000 2.190 271 E HA 0.188 4.540 4.350 0.003 0.000 0.191 271 E C 1.456 178.030 176.600 -0.044 0.000 0.978 271 E CA 0.717 57.090 56.400 -0.044 0.000 0.839 271 E CB -0.446 29.233 29.700 -0.035 0.000 0.787 271 E HN 0.791 nan 8.360 nan 0.000 0.473 272 G N 1.157 109.932 108.800 -0.042 0.000 2.518 272 G HA2 0.170 4.131 3.960 0.003 0.000 0.284 272 G HA3 0.170 4.131 3.960 0.003 0.000 0.284 272 G C -0.021 174.856 174.900 -0.038 0.000 1.362 272 G CA 0.622 45.701 45.100 -0.035 0.000 1.065 272 G HN 0.212 nan 8.290 nan 0.000 0.561 273 T N -2.675 111.861 114.554 -0.031 0.000 2.956 273 T HA 0.456 4.808 4.350 0.003 0.000 0.312 273 T C -0.437 174.245 174.700 -0.029 0.000 1.151 273 T CA -0.866 61.211 62.100 -0.039 0.000 1.024 273 T CB 1.773 70.617 68.868 -0.041 0.000 1.140 273 T HN 0.530 nan 8.240 nan 0.000 0.473 274 L N 1.936 123.135 121.223 -0.041 0.000 2.581 274 L HA 0.151 4.493 4.340 0.003 0.000 0.299 274 L C 0.943 177.802 176.870 -0.019 0.000 1.261 274 L CA 1.108 55.929 54.840 -0.030 0.000 0.866 274 L CB -0.177 41.846 42.059 -0.061 0.000 1.113 274 L HN 0.929 nan 8.230 nan 0.000 0.514 275 E N 2.484 122.681 120.200 -0.005 0.000 2.715 275 E HA 0.027 4.379 4.350 0.003 0.000 0.224 275 E C -0.096 176.504 176.600 -0.000 0.000 0.962 275 E CA 0.145 56.543 56.400 -0.003 0.000 1.145 275 E CB 0.207 29.908 29.700 0.001 0.000 1.083 275 E HN 0.782 nan 8.360 nan 0.000 0.506 276 N N 1.177 119.878 118.700 0.002 0.000 2.783 276 N HA -0.156 4.586 4.740 0.003 0.000 0.247 276 N C -0.457 175.058 175.510 0.008 0.000 1.089 276 N CA 0.821 53.873 53.050 0.004 0.000 0.690 276 N CB -2.023 36.464 38.487 0.000 0.000 0.991 276 N HN 0.418 nan 8.380 nan 0.000 0.552 277 c N -1.409 117.198 118.600 0.013 0.000 2.880 277 c HA 0.933 5.505 4.570 0.003 0.000 0.387 277 c C 0.387 174.488 174.090 0.019 0.000 2.619 277 c CA -0.374 55.963 56.329 0.013 0.000 1.790 277 c CB 1.150 43.667 42.510 0.012 0.000 2.560 277 c HN 0.646 nan 8.230 nan 0.000 0.452 278 E N -0.633 119.577 120.200 0.018 0.000 2.335 278 E HA 0.600 4.952 4.350 0.003 0.000 0.280 278 E C -1.010 175.598 176.600 0.014 0.000 0.918 278 E CA 0.117 56.530 56.400 0.022 0.000 0.765 278 E CB 1.988 31.699 29.700 0.019 0.000 1.218 278 E HN 1.106 nan 8.360 nan 0.000 0.425 279 T N 2.220 116.785 114.554 0.017 0.000 2.821 279 T HA 0.413 4.765 4.350 0.003 0.000 0.306 279 T C -0.313 174.385 174.700 -0.004 0.000 1.313 279 T CA -0.512 61.587 62.100 -0.003 0.000 1.012 279 T CB 1.423 70.278 68.868 -0.022 0.000 1.298 279 T HN 0.476 nan 8.240 nan 0.000 0.502 280 K N 0.107 120.491 120.400 -0.027 0.000 2.354 280 K HA 0.308 4.629 4.320 0.003 0.000 0.194 280 K C 0.021 176.566 176.600 -0.091 0.000 1.045 280 K CA 0.024 56.294 56.287 -0.030 0.000 1.026 280 K CB 0.451 32.938 32.500 -0.022 0.000 0.866 280 K HN 0.524 nan 8.250 nan 0.000 0.530 281 c N 1.527 120.054 118.600 -0.122 0.000 2.446 281 c HA 0.427 4.998 4.570 0.003 0.000 0.329 281 c C -1.438 172.535 174.090 -0.195 0.000 1.166 281 c CA -0.641 55.571 56.329 -0.195 0.000 1.341 281 c CB 0.956 43.337 42.510 -0.215 0.000 1.970 281 c HN 0.317 nan 8.230 nan 0.000 0.452 282 Q N 3.390 123.040 119.800 -0.250 0.000 2.333 282 Q HA 0.752 5.094 4.340 0.003 0.000 0.267 282 Q C -0.172 175.653 176.000 -0.292 0.000 1.012 282 Q CA 0.046 55.697 55.803 -0.252 0.000 0.824 282 Q CB 1.838 30.393 28.738 -0.306 0.000 1.290 282 Q HN 0.900 nan 8.270 nan 0.000 0.449 283 T N 0.658 115.064 114.554 -0.246 0.000 2.924 283 T HA 0.567 4.919 4.350 0.003 0.000 0.291 283 T C -2.068 172.441 174.700 -0.317 0.000 1.045 283 T CA -2.207 59.728 62.100 -0.275 0.000 1.015 283 T CB 1.432 70.174 68.868 -0.210 0.000 1.103 283 T HN 0.431 nan 8.240 nan 0.000 0.496 284 P HA -0.005 nan 4.420 nan 0.000 0.218 284 P C 1.229 178.321 177.300 -0.347 0.000 1.146 284 P CA 0.955 63.796 63.100 -0.432 0.000 0.813 284 P CB -0.016 31.262 31.700 -0.702 0.000 0.778 285 L N -3.362 117.628 121.223 -0.388 0.000 2.477 285 L HA 0.332 4.673 4.340 0.003 0.000 0.220 285 L C 1.227 177.923 176.870 -0.290 0.000 1.106 285 L CA 0.278 54.884 54.840 -0.390 0.000 0.851 285 L CB -0.278 41.406 42.059 -0.625 0.000 0.994 285 L HN 0.069 nan 8.230 nan 0.000 0.462 286 G N -1.124 107.567 108.800 -0.182 0.000 2.356 286 G HA2 0.402 4.364 3.960 0.003 0.000 0.300 286 G HA3 0.402 4.364 3.960 0.003 0.000 0.300 286 G C -1.450 173.435 174.900 -0.026 0.000 1.331 286 G CA -0.374 44.718 45.100 -0.013 0.000 0.905 286 G HN 0.041 nan 8.290 nan 0.000 0.587 287 A N -0.995 121.828 122.820 0.004 0.000 2.250 287 A HA 0.863 5.185 4.320 0.003 0.000 0.283 287 A C 0.225 177.803 177.584 -0.010 0.000 1.206 287 A CA -0.268 51.750 52.037 -0.031 0.000 0.840 287 A CB 0.353 19.340 19.000 -0.022 0.000 1.220 287 A HN 1.227 nan 8.150 nan 0.000 0.505 288 I N 0.873 121.415 120.570 -0.047 0.000 2.769 288 I HA 0.078 4.250 4.170 0.003 0.000 0.272 288 I C -0.596 175.490 176.117 -0.052 0.000 1.408 288 I CA -0.482 60.790 61.300 -0.047 0.000 0.925 288 I CB 0.869 38.808 38.000 -0.102 0.000 1.407 288 I HN 0.539 nan 8.210 nan 0.000 0.550 289 N N 3.414 122.096 118.700 -0.031 0.000 2.454 289 N HA 0.089 4.831 4.740 0.003 0.000 0.285 289 N C -0.448 175.047 175.510 -0.025 0.000 1.233 289 N CA 0.816 53.850 53.050 -0.027 0.000 1.036 289 N CB 0.314 38.791 38.487 -0.016 0.000 1.423 289 N HN 0.500 nan 8.380 nan 0.000 0.495 290 T N 0.058 114.590 114.554 -0.036 0.000 2.883 290 T HA 0.424 4.776 4.350 0.003 0.000 0.296 290 T C 0.321 174.998 174.700 -0.037 0.000 1.117 290 T CA -0.489 61.593 62.100 -0.029 0.000 1.006 290 T CB 1.451 70.303 68.868 -0.028 0.000 1.191 290 T HN 0.260 nan 8.240 nan 0.000 0.508 291 T N 2.241 116.777 114.554 -0.031 0.000 3.209 291 T HA 0.423 4.774 4.350 0.003 0.000 0.295 291 T C -0.051 174.617 174.700 -0.053 0.000 0.977 291 T CA -0.265 61.811 62.100 -0.041 0.000 0.922 291 T CB -0.375 68.478 68.868 -0.026 0.000 1.152 291 T HN 0.416 nan 8.240 nan 0.000 0.527 292 L N 1.729 122.924 121.223 -0.048 0.000 2.439 292 L HA 0.451 4.792 4.340 0.003 0.000 0.259 292 L C -1.431 175.342 176.870 -0.161 0.000 1.129 292 L CA -2.320 52.485 54.840 -0.059 0.000 0.803 292 L CB 1.014 43.080 42.059 0.011 0.000 1.161 292 L HN -0.086 nan 8.230 nan 0.000 0.462 293 P HA 0.070 nan 4.420 nan 0.000 0.230 293 P C -0.593 176.158 177.300 -0.915 0.000 1.168 293 P CA 0.943 63.622 63.100 -0.703 0.000 0.793 293 P CB 0.286 31.378 31.700 -1.014 0.000 0.851 294 F N -1.047 118.875 119.950 -0.047 0.000 2.603 294 F HA 0.576 5.105 4.527 0.003 0.000 0.317 294 F C 0.532 176.368 175.800 0.062 0.000 1.066 294 F CA -1.032 56.943 58.000 -0.043 0.000 0.941 294 F CB 1.512 40.471 39.000 -0.069 0.000 1.291 294 F HN -0.144 nan 8.300 nan 0.000 0.472 295 H N -0.928 118.237 119.070 0.159 0.000 3.037 295 H HA 0.489 5.047 4.556 0.003 0.000 0.355 295 H C -1.260 174.127 175.328 0.098 0.000 1.263 295 H CA -1.103 55.016 56.048 0.119 0.000 1.129 295 H CB 1.545 31.373 29.762 0.111 0.000 1.861 295 H HN 0.429 nan 8.280 nan 0.000 0.546 296 N N 1.913 120.609 118.700 -0.007 0.000 2.305 296 N HA 0.056 4.798 4.740 0.003 0.000 0.248 296 N C -0.118 175.594 175.510 0.337 0.000 1.290 296 N CA -0.071 52.904 53.050 -0.124 0.000 0.873 296 N CB 0.104 38.502 38.487 -0.149 0.000 1.261 296 N HN 0.374 nan 8.380 nan 0.000 0.504 297 V N 0.104 120.373 119.914 0.592 0.000 2.270 297 V HA -0.061 4.061 4.120 0.003 0.000 0.245 297 V C 0.503 176.830 176.094 0.388 0.000 1.043 297 V CA 1.654 64.230 62.300 0.459 0.000 1.014 297 V CB -0.601 31.459 31.823 0.396 0.000 0.645 297 V HN 0.662 nan 8.190 nan 0.000 0.447 298 H N -1.656 117.536 119.070 0.203 0.000 3.114 298 H HA 0.163 4.721 4.556 0.003 0.000 0.325 298 H C -2.493 172.523 175.328 -0.519 0.000 1.206 298 H CA -0.719 55.245 56.048 -0.140 0.000 1.316 298 H CB 2.140 31.840 29.762 -0.104 0.000 1.981 298 H HN -0.096 nan 8.280 nan 0.000 0.527 299 P HA 0.016 nan 4.420 nan 0.000 0.225 299 P C 0.899 178.085 177.300 -0.191 0.000 1.156 299 P CA 0.564 63.216 63.100 -0.746 0.000 0.787 299 P CB 0.788 32.169 31.700 -0.532 0.000 0.802 300 L N 0.803 122.094 121.223 0.114 0.000 2.851 300 L HA 0.141 4.482 4.340 0.003 0.000 0.237 300 L C 1.079 177.902 176.870 -0.079 0.000 1.257 300 L CA -0.221 54.644 54.840 0.041 0.000 1.061 300 L CB -0.910 41.210 42.059 0.101 0.000 1.372 300 L HN 0.031 nan 8.230 nan 0.000 0.493 301 T N -1.587 112.910 114.554 -0.095 0.000 2.795 301 T HA 0.348 4.700 4.350 0.003 0.000 0.314 301 T C -0.000 174.556 174.700 -0.239 0.000 1.069 301 T CA -0.005 61.986 62.100 -0.182 0.000 1.071 301 T CB 1.560 70.329 68.868 -0.165 0.000 0.988 301 T HN 0.089 nan 8.240 nan 0.000 0.543 302 I N 1.329 121.691 120.570 -0.347 0.000 2.582 302 I HA 0.640 4.812 4.170 0.003 0.000 0.292 302 I C 0.768 176.536 176.117 -0.581 0.000 1.066 302 I CA -0.430 60.602 61.300 -0.446 0.000 1.053 302 I CB 1.712 39.435 38.000 -0.462 0.000 1.241 302 I HN 1.245 nan 8.210 nan 0.000 0.421 303 G N 4.836 113.056 108.800 -0.967 0.000 2.362 303 G HA2 -0.085 3.876 3.960 0.003 0.000 0.517 303 G HA3 -0.085 3.876 3.960 0.003 0.000 0.517 303 G C -1.212 173.291 174.900 -0.661 0.000 1.256 303 G CA -0.905 43.582 45.100 -1.022 0.000 1.027 303 G HN 0.604 nan 8.290 nan 0.000 0.491 304 E N -0.176 119.835 120.200 -0.315 0.000 2.044 304 E HA 0.501 4.853 4.350 0.003 0.000 0.282 304 E C -0.356 176.149 176.600 -0.159 0.000 1.031 304 E CA -0.294 56.018 56.400 -0.147 0.000 0.824 304 E CB 0.847 30.529 29.700 -0.029 0.000 1.076 304 E HN 0.624 nan 8.360 nan 0.000 0.395 305 c N 4.426 122.931 118.600 -0.158 0.000 2.634 305 c HA 0.483 5.055 4.570 0.003 0.000 0.313 305 c C -2.052 171.970 174.090 -0.113 0.000 1.198 305 c CA -1.882 54.353 56.329 -0.157 0.000 1.605 305 c CB 1.186 43.593 42.510 -0.173 0.000 2.196 305 c HN 0.609 nan 8.230 nan 0.000 0.486 306 P HA 0.155 nan 4.420 nan 0.000 0.273 306 P C -0.853 176.463 177.300 0.026 0.000 1.258 306 P CA -0.129 62.922 63.100 -0.081 0.000 0.802 306 P CB 0.444 32.133 31.700 -0.019 0.000 1.040 307 K N 0.187 120.500 120.400 -0.145 0.000 2.201 307 K HA 0.258 4.580 4.320 0.003 0.000 0.278 307 K C -0.565 176.034 176.600 -0.002 0.000 1.027 307 K CA -0.335 55.830 56.287 -0.203 0.000 0.909 307 K CB -0.236 31.782 32.500 -0.802 0.000 1.062 307 K HN 0.301 nan 8.250 nan 0.000 0.465 308 Y N 2.451 122.671 120.300 -0.134 0.000 2.497 308 Y HA 0.305 4.857 4.550 0.003 0.000 0.334 308 Y C -0.296 175.553 175.900 -0.085 0.000 1.199 308 Y CA 0.181 58.111 58.100 -0.283 0.000 1.425 308 Y CB 0.536 38.898 38.460 -0.164 0.000 1.291 308 Y HN 0.294 nan 8.280 nan 0.000 0.562 309 V N 6.455 125.896 119.914 -0.788 0.000 3.012 309 V HA 0.223 4.344 4.120 0.003 0.000 0.307 309 V C -0.489 175.241 176.094 -0.607 0.000 1.166 309 V CA -1.436 60.577 62.300 -0.479 0.000 0.974 309 V CB 2.237 33.895 31.823 -0.274 0.000 1.040 309 V HN 0.703 nan 8.190 nan 0.000 0.428 310 K N 2.114 122.310 120.400 -0.339 0.000 3.041 310 K HA 0.388 4.710 4.320 0.003 0.000 0.243 310 K C 0.205 176.705 176.600 -0.166 0.000 1.167 310 K CA -0.001 56.137 56.287 -0.248 0.000 1.235 310 K CB 0.109 32.533 32.500 -0.126 0.000 1.205 310 K HN 0.690 nan 8.250 nan 0.000 0.448 311 S N -0.064 115.525 115.700 -0.186 0.000 2.745 311 S HA 0.265 4.737 4.470 0.003 0.000 0.292 311 S C 0.551 175.100 174.600 -0.085 0.000 1.127 311 S CA -0.756 57.371 58.200 -0.121 0.000 1.007 311 S CB 1.372 64.494 63.200 -0.129 0.000 1.165 311 S HN 0.372 nan 8.310 nan 0.000 0.544 312 E N -0.064 120.104 120.200 -0.054 0.000 2.367 312 E HA 0.133 4.485 4.350 0.003 0.000 0.204 312 E C -0.310 176.281 176.600 -0.015 0.000 0.840 312 E CA 0.223 56.608 56.400 -0.026 0.000 1.051 312 E CB 0.549 30.239 29.700 -0.016 0.000 1.051 312 E HN 0.559 nan 8.360 nan 0.000 0.509 313 K N 0.378 120.764 120.400 -0.023 0.000 2.532 313 K HA 0.495 4.817 4.320 0.003 0.000 0.265 313 K C -1.200 175.385 176.600 -0.024 0.000 0.948 313 K CA -0.637 55.643 56.287 -0.011 0.000 0.842 313 K CB 1.530 34.028 32.500 -0.003 0.000 1.392 313 K HN -0.112 nan 8.250 nan 0.000 0.436 314 L N 2.645 123.863 121.223 -0.008 0.000 2.529 314 L HA 0.279 4.621 4.340 0.003 0.000 0.246 314 L C -0.955 175.923 176.870 0.014 0.000 1.394 314 L CA -1.015 53.817 54.840 -0.014 0.000 0.906 314 L CB 1.695 43.744 42.059 -0.017 0.000 1.170 314 L HN 0.426 nan 8.230 nan 0.000 0.501 315 V N 2.009 121.929 119.914 0.010 0.000 2.470 315 V HA 0.141 4.263 4.120 0.003 0.000 0.276 315 V C 0.282 176.391 176.094 0.025 0.000 1.040 315 V CA -0.221 62.093 62.300 0.023 0.000 1.008 315 V CB 1.367 33.201 31.823 0.019 0.000 0.990 315 V HN 0.300 nan 8.190 nan 0.000 0.477 316 L N 4.990 126.238 121.223 0.041 0.000 2.312 316 L HA 0.698 5.039 4.340 0.003 0.000 0.281 316 L C 0.586 177.487 176.870 0.052 0.000 1.070 316 L CA 0.092 54.958 54.840 0.044 0.000 0.805 316 L CB 1.296 43.388 42.059 0.055 0.000 1.174 316 L HN 0.794 nan 8.230 nan 0.000 0.434 317 A N 2.322 125.168 122.820 0.043 0.000 2.363 317 A HA 0.536 4.858 4.320 0.003 0.000 0.270 317 A C 0.778 178.406 177.584 0.074 0.000 1.121 317 A CA 0.369 52.435 52.037 0.048 0.000 0.800 317 A CB 0.198 19.213 19.000 0.025 0.000 1.052 317 A HN 0.915 nan 8.150 nan 0.000 0.493 318 T N 0.303 114.915 114.554 0.097 0.000 3.058 318 T HA 0.355 4.706 4.350 0.003 0.000 0.247 318 T C 1.198 175.916 174.700 0.031 0.000 0.987 318 T CA 0.649 62.829 62.100 0.133 0.000 1.062 318 T CB -0.588 68.411 68.868 0.218 0.000 1.048 318 T HN 0.948 nan 8.240 nan 0.000 0.468 319 G N 2.216 110.977 108.800 -0.065 0.000 2.504 319 G HA2 0.617 4.579 3.960 0.003 0.000 0.257 319 G HA3 0.617 4.579 3.960 0.003 0.000 0.257 319 G C -0.104 174.285 174.900 -0.852 0.000 1.451 319 G CA -0.668 44.123 45.100 -0.516 0.000 1.059 319 G HN 0.663 nan 8.290 nan 0.000 0.550 320 L N -2.584 118.080 121.223 -0.932 0.000 2.421 320 L HA 0.697 5.039 4.340 0.003 0.000 0.267 320 L C 0.776 177.448 176.870 -0.331 0.000 1.036 320 L CA -1.293 53.081 54.840 -0.778 0.000 0.829 320 L CB 0.761 42.331 42.059 -0.814 0.000 1.437 320 L HN 0.386 nan 8.230 nan 0.000 0.488 321 R N 1.319 121.662 120.500 -0.262 0.000 2.484 321 R HA 0.015 4.357 4.340 0.003 0.000 0.293 321 R C -0.397 175.842 176.300 -0.102 0.000 1.023 321 R CA -0.113 55.895 56.100 -0.152 0.000 1.037 321 R CB 0.116 30.331 30.300 -0.141 0.000 0.951 321 R HN 0.687 nan 8.270 nan 0.000 0.418 322 N N 3.799 122.460 118.700 -0.065 0.000 2.402 322 N HA 0.079 4.821 4.740 0.003 0.000 0.252 322 N C -1.517 173.982 175.510 -0.019 0.000 1.118 322 N CA -0.110 52.914 53.050 -0.043 0.000 0.945 322 N CB 0.987 39.443 38.487 -0.053 0.000 1.147 322 N HN 0.289 nan 8.380 nan 0.000 0.495 323 V N 6.683 126.609 119.914 0.019 0.000 2.320 323 V HA 0.357 4.479 4.120 0.003 0.000 0.268 323 V C -2.097 173.986 176.094 -0.018 0.000 1.021 323 V CA -1.495 60.815 62.300 0.018 0.000 0.813 323 V CB 1.203 33.070 31.823 0.073 0.000 1.054 323 V HN 0.612 nan 8.190 nan 0.000 0.444 324 P HA 0.554 nan 4.420 nan 0.000 0.274 324 P C -0.173 177.114 177.300 -0.022 0.000 1.246 324 P CA 0.367 63.449 63.100 -0.029 0.000 0.795 324 P CB 0.679 32.365 31.700 -0.023 0.000 1.006 331 L N -0.806 120.398 121.223 -0.032 0.000 2.731 331 L HA 0.631 4.973 4.340 0.003 0.000 0.240 331 L C 0.782 177.420 176.870 -0.388 0.000 1.120 331 L CA 0.629 55.358 54.840 -0.185 0.000 0.913 331 L CB 0.225 42.163 42.059 -0.202 0.000 1.213 331 L HN 0.402 nan 8.230 nan 0.000 0.515 332 F N -1.069 118.859 119.950 -0.036 0.000 2.798 332 F HA 0.426 4.954 4.527 0.002 0.000 0.328 332 F C 1.706 177.500 175.800 -0.011 0.000 1.098 332 F CA 0.226 58.215 58.000 -0.018 0.000 1.172 332 F CB 0.556 39.537 39.000 -0.031 0.000 1.072 332 F HN -0.030 nan 8.300 nan 0.000 0.555 333 G N 1.050 109.896 108.800 0.078 0.000 2.203 333 G HA2 -0.285 3.677 3.960 0.003 0.000 0.263 333 G HA3 -0.285 3.677 3.960 0.003 0.000 0.263 333 G C 0.912 175.760 174.900 -0.086 0.000 1.012 333 G CA 0.592 45.711 45.100 0.032 0.000 0.749 333 G HN 0.571 nan 8.290 nan 0.000 0.512 334 A N -0.685 121.992 122.820 -0.237 0.000 1.944 334 A HA 0.632 4.953 4.320 0.003 0.000 0.209 334 A C 1.206 178.454 177.584 -0.560 0.000 1.328 334 A CA 0.557 52.170 52.037 -0.706 0.000 0.693 334 A CB 0.219 18.907 19.000 -0.521 0.000 0.994 334 A HN 0.636 nan 8.150 nan 0.000 0.485 335 I N 0.785 121.081 120.570 -0.457 0.000 2.598 335 I HA 0.213 4.385 4.170 0.003 0.000 0.284 335 I C 1.297 177.221 176.117 -0.321 0.000 1.140 335 I CA 0.640 61.566 61.300 -0.623 0.000 1.420 335 I CB 0.798 38.364 38.000 -0.724 0.000 1.387 335 I HN 0.621 nan 8.210 nan 0.000 0.553 336 A N 4.544 127.270 122.820 -0.156 0.000 2.826 336 A HA -0.192 4.130 4.320 0.003 0.000 0.274 336 A C 0.959 178.491 177.584 -0.087 0.000 1.443 336 A CA 1.151 53.150 52.037 -0.064 0.000 0.833 336 A CB -2.082 16.875 19.000 -0.073 0.000 1.023 336 A HN 0.987 nan 8.150 nan 0.000 0.600 337 G N -1.122 107.591 108.800 -0.144 0.000 3.110 337 G HA2 0.479 4.441 3.960 0.003 0.000 0.207 337 G HA3 0.479 4.441 3.960 0.003 0.000 0.207 337 G C 0.720 175.571 174.900 -0.082 0.000 1.841 337 G CA 0.322 45.353 45.100 -0.116 0.000 0.751 337 G HN 1.110 nan 8.290 nan 0.000 0.771 338 F N 0.495 120.397 119.950 -0.080 0.000 2.558 338 F HA 0.468 4.996 4.527 0.003 0.000 0.298 338 F C 0.837 176.566 175.800 -0.119 0.000 1.119 338 F CA -0.408 57.526 58.000 -0.110 0.000 1.451 338 F CB -0.091 38.812 39.000 -0.160 0.000 1.091 338 F HN -0.132 nan 8.300 nan 0.000 0.563 339 I N 2.434 122.692 120.570 -0.520 0.000 2.276 339 I HA 0.124 4.295 4.170 0.003 0.000 0.290 339 I C 0.568 176.603 176.117 -0.136 0.000 1.109 339 I CA -0.090 61.034 61.300 -0.294 0.000 1.229 339 I CB 0.655 38.447 38.000 -0.347 0.000 1.452 339 I HN 0.256 nan 8.210 nan 0.000 0.497 340 E N 3.842 123.981 120.200 -0.101 0.000 2.268 340 E HA -0.010 4.342 4.350 0.003 0.000 0.195 340 E C 1.045 177.606 176.600 -0.065 0.000 0.995 340 E CA 0.265 56.629 56.400 -0.059 0.000 0.836 340 E CB 0.341 30.020 29.700 -0.035 0.000 0.763 340 E HN 0.778 nan 8.360 nan 0.000 0.491 341 G N -0.253 108.436 108.800 -0.186 0.000 2.695 341 G HA2 0.511 4.473 3.960 0.003 0.000 0.290 341 G HA3 0.511 4.473 3.960 0.003 0.000 0.290 341 G C -0.772 173.685 174.900 -0.737 0.000 1.410 341 G CA -0.402 44.547 45.100 -0.252 0.000 0.844 341 G HN 0.097 nan 8.290 nan 0.000 0.478 342 G N -1.071 107.399 108.800 -0.550 0.000 2.425 342 G HA2 0.486 4.448 3.960 0.003 0.000 0.302 342 G HA3 0.486 4.448 3.960 0.003 0.000 0.302 342 G C -0.824 173.885 174.900 -0.319 0.000 1.159 342 G CA -0.525 44.153 45.100 -0.704 0.000 0.865 342 G HN 0.399 nan 8.290 nan 0.000 0.515 343 W N 1.164 122.334 121.300 -0.217 0.000 2.308 343 W HA 0.309 4.971 4.660 0.003 0.000 0.311 343 W C 1.024 177.535 176.519 -0.014 0.000 1.088 343 W CA -0.881 56.411 57.345 -0.087 0.000 1.309 343 W CB 0.713 30.153 29.460 -0.034 0.000 1.229 343 W HN 0.730 nan 8.180 nan 0.000 0.427 344 Q N 1.775 121.681 119.800 0.177 0.000 2.436 344 Q HA 0.009 4.351 4.340 0.003 0.000 0.209 344 Q C 1.686 177.779 176.000 0.156 0.000 0.965 344 Q CA 0.864 56.733 55.803 0.111 0.000 0.910 344 Q CB 0.157 28.925 28.738 0.051 0.000 0.980 344 Q HN 0.617 nan 8.270 nan 0.000 0.491 345 G N 0.441 109.344 108.800 0.172 0.000 3.523 345 G HA2 0.299 4.261 3.960 0.003 0.000 0.270 345 G HA3 0.299 4.261 3.960 0.003 0.000 0.270 345 G C -0.289 174.691 174.900 0.134 0.000 1.134 345 G CA -0.341 44.825 45.100 0.110 0.000 0.825 345 G HN 0.113 nan 8.290 nan 0.000 0.534 346 M N 1.211 120.967 119.600 0.259 0.000 2.253 346 M HA 0.426 4.908 4.480 0.003 0.000 0.314 346 M C 0.540 176.969 176.300 0.215 0.000 1.019 346 M CA -0.691 54.758 55.300 0.249 0.000 0.932 346 M CB 2.146 34.989 32.600 0.405 0.000 1.606 346 M HN 0.007 nan 8.290 nan 0.000 0.430 347 V N 0.286 120.239 119.914 0.063 0.000 3.480 347 V HA 0.236 4.358 4.120 0.003 0.000 0.263 347 V C 0.674 176.677 176.094 -0.153 0.000 1.442 347 V CA 0.553 62.840 62.300 -0.023 0.000 1.053 347 V CB 0.334 32.179 31.823 0.036 0.000 0.846 347 V HN 0.863 nan 8.190 nan 0.000 0.440 348 D N 1.138 121.471 120.400 -0.112 0.000 2.413 348 D HA 0.491 5.133 4.640 0.003 0.000 0.237 348 D C 0.720 176.899 176.300 -0.201 0.000 1.171 348 D CA 1.032 54.948 54.000 -0.140 0.000 0.839 348 D CB 0.497 41.254 40.800 -0.072 0.000 0.950 348 D HN 0.829 nan 8.370 nan 0.000 0.499 349 G N -1.051 107.565 108.800 -0.306 0.000 2.325 349 G HA2 0.119 4.081 3.960 0.003 0.000 0.295 349 G HA3 0.119 4.081 3.960 0.003 0.000 0.295 349 G C -1.096 173.560 174.900 -0.407 0.000 1.274 349 G CA -0.700 44.180 45.100 -0.366 0.000 0.857 349 G HN 0.027 nan 8.290 nan 0.000 0.499 350 W N -0.363 120.710 121.300 -0.378 0.000 2.842 350 W HA 0.406 5.067 4.660 0.003 0.000 0.267 350 W C -0.089 176.142 176.519 -0.480 0.000 1.219 350 W CA 0.027 57.067 57.345 -0.508 0.000 1.458 350 W CB -0.057 28.905 29.460 -0.830 0.000 1.006 350 W HN 0.392 nan 8.180 nan 0.000 0.603 351 Y N -0.479 119.973 120.300 0.254 0.000 2.512 351 Y HA 0.752 5.303 4.550 0.003 0.000 0.348 351 Y C 0.673 176.596 175.900 0.039 0.000 0.990 351 Y CA -0.803 57.373 58.100 0.128 0.000 1.033 351 Y CB 1.514 40.012 38.460 0.062 0.000 1.259 351 Y HN -0.143 nan 8.280 nan 0.000 0.461 352 G N 0.149 109.031 108.800 0.137 0.000 2.500 352 G HA2 0.506 4.468 3.960 0.003 0.000 0.299 352 G HA3 0.506 4.468 3.960 0.003 0.000 0.299 352 G C -2.229 172.648 174.900 -0.037 0.000 1.242 352 G CA -0.791 44.290 45.100 -0.032 0.000 0.859 352 G HN 0.466 nan 8.290 nan 0.000 0.481 353 Y N -1.412 119.141 120.300 0.421 0.000 2.773 353 Y HA 0.857 5.409 4.550 0.003 0.000 0.323 353 Y C 0.235 176.242 175.900 0.178 0.000 1.183 353 Y CA -0.587 57.742 58.100 0.383 0.000 1.144 353 Y CB 2.182 40.787 38.460 0.242 0.000 1.340 353 Y HN 0.966 nan 8.280 nan 0.000 0.531 366 D N 0.386 120.857 120.400 0.118 0.000 2.427 366 D HA 0.489 5.131 4.640 0.003 0.000 0.226 366 D C 0.678 177.070 176.300 0.152 0.000 1.076 366 D CA -0.314 53.796 54.000 0.184 0.000 0.849 366 D CB 0.815 41.655 40.800 0.066 0.000 1.052 366 D HN 0.419 nan 8.370 nan 0.000 0.515 367 K N 2.440 122.919 120.400 0.133 0.000 2.366 367 K HA -0.068 4.254 4.320 0.003 0.000 0.198 367 K C 1.367 178.024 176.600 0.095 0.000 1.044 367 K CA 0.380 56.716 56.287 0.082 0.000 0.973 367 K CB 0.380 32.909 32.500 0.048 0.000 0.767 367 K HN 0.523 nan 8.250 nan 0.000 0.475 368 E N 1.156 121.425 120.200 0.116 0.000 2.015 368 E HA -0.169 4.182 4.350 0.003 0.000 0.191 368 E C 1.960 178.633 176.600 0.122 0.000 0.991 368 E CA 1.857 58.321 56.400 0.106 0.000 0.802 368 E CB 0.109 29.869 29.700 0.100 0.000 0.759 368 E HN 0.231 nan 8.360 nan 0.000 0.447 369 S N -0.682 115.102 115.700 0.140 0.000 2.383 369 S HA -0.120 4.351 4.470 0.003 0.000 0.227 369 S C 2.118 176.897 174.600 0.298 0.000 1.026 369 S CA 1.409 59.703 58.200 0.156 0.000 0.981 369 S CB -0.672 62.568 63.200 0.067 0.000 0.818 369 S HN 0.221 nan 8.310 nan 0.000 0.472 370 T N 2.004 116.744 114.554 0.309 0.000 2.684 370 T HA -0.150 4.201 4.350 0.003 0.000 0.267 370 T C 1.955 176.782 174.700 0.210 0.000 1.036 370 T CA 1.911 64.159 62.100 0.248 0.000 1.148 370 T CB -0.546 68.343 68.868 0.035 0.000 0.863 370 T HN 0.455 nan 8.240 nan 0.000 0.436 371 Q N 0.974 120.863 119.800 0.149 0.000 2.124 371 Q HA -0.056 4.286 4.340 0.003 0.000 0.202 371 Q C 2.126 178.266 176.000 0.234 0.000 0.977 371 Q CA 1.614 57.519 55.803 0.171 0.000 0.850 371 Q CB -0.212 28.592 28.738 0.109 0.000 0.901 371 Q HN 0.342 nan 8.270 nan 0.000 0.429 372 K N -0.570 119.956 120.400 0.210 0.000 2.026 372 K HA -0.036 4.286 4.320 0.003 0.000 0.208 372 K C 1.743 178.520 176.600 0.295 0.000 1.048 372 K CA 1.551 57.962 56.287 0.207 0.000 0.929 372 K CB -0.514 32.080 32.500 0.156 0.000 0.713 372 K HN 0.231 nan 8.250 nan 0.000 0.439 373 A N -0.614 122.416 122.820 0.350 0.000 2.016 373 A HA -0.013 4.309 4.320 0.003 0.000 0.217 373 A C 2.002 179.947 177.584 0.602 0.000 1.162 373 A CA 0.792 53.101 52.037 0.453 0.000 0.662 373 A CB -0.674 18.521 19.000 0.325 0.000 0.812 373 A HN 0.447 nan 8.150 nan 0.000 0.450 374 F N 1.410 121.589 119.950 0.383 0.000 2.146 374 F HA -0.121 4.408 4.527 0.003 0.000 0.298 374 F C 1.581 177.505 175.800 0.206 0.000 1.096 374 F CA 1.852 60.017 58.000 0.275 0.000 1.275 374 F CB -0.232 38.768 39.000 -0.000 0.000 1.008 374 F HN 0.233 nan 8.300 nan 0.000 0.480 375 D N 0.100 120.586 120.400 0.144 0.000 2.117 375 D HA -0.109 4.533 4.640 0.003 0.000 0.197 375 D C 2.500 178.792 176.300 -0.014 0.000 0.987 375 D CA 1.456 55.461 54.000 0.009 0.000 0.829 375 D CB -1.051 39.806 40.800 0.094 0.000 0.961 375 D HN 0.414 nan 8.370 nan 0.000 0.460 376 G N 1.199 110.069 108.800 0.117 0.000 2.587 376 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 376 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 376 G C 1.514 176.379 174.900 -0.058 0.000 1.240 376 G CA 0.605 45.730 45.100 0.042 0.000 0.794 376 G HN 0.137 nan 8.290 nan 0.000 0.580 377 I N 1.314 121.916 120.570 0.052 0.000 2.163 377 I HA -0.152 4.019 4.170 0.003 0.000 0.243 377 I C 2.993 179.059 176.117 -0.084 0.000 1.085 377 I CA 1.550 62.856 61.300 0.011 0.000 1.347 377 I CB -1.590 36.502 38.000 0.154 0.000 1.044 377 I HN 0.123 nan 8.210 nan 0.000 0.408 378 T N 1.371 115.793 114.554 -0.219 0.000 2.597 378 T HA -0.235 4.116 4.350 0.003 0.000 0.267 378 T C 1.778 176.394 174.700 -0.140 0.000 1.053 378 T CA 2.051 63.994 62.100 -0.262 0.000 1.165 378 T CB -0.321 68.284 68.868 -0.438 0.000 0.863 378 T HN 0.257 nan 8.240 nan 0.000 0.427 379 N N 0.695 119.321 118.700 -0.124 0.000 2.061 379 N HA -0.107 4.635 4.740 0.003 0.000 0.193 379 N C 1.738 177.202 175.510 -0.077 0.000 1.030 379 N CA 1.312 54.309 53.050 -0.088 0.000 0.856 379 N CB -0.350 38.088 38.487 -0.082 0.000 1.023 379 N HN 0.465 nan 8.380 nan 0.000 0.424 380 K N 0.626 120.972 120.400 -0.091 0.000 1.987 380 K HA -0.129 4.193 4.320 0.003 0.000 0.216 380 K C 1.728 178.305 176.600 -0.040 0.000 1.051 380 K CA 1.650 57.893 56.287 -0.074 0.000 0.942 380 K CB -0.281 32.166 32.500 -0.087 0.000 0.722 380 K HN -0.045 nan 8.250 nan 0.000 0.444 381 V N 1.893 121.789 119.914 -0.031 0.000 2.546 381 V HA -0.252 3.870 4.120 0.003 0.000 0.254 381 V C 1.877 177.963 176.094 -0.014 0.000 1.076 381 V CA 2.038 64.334 62.300 -0.008 0.000 1.087 381 V CB -0.795 31.030 31.823 0.003 0.000 0.674 381 V HN 0.409 nan 8.190 nan 0.000 0.470 382 N N 0.010 118.692 118.700 -0.030 0.000 2.250 382 N HA -0.077 4.664 4.740 0.003 0.000 0.181 382 N C 2.105 177.601 175.510 -0.024 0.000 1.017 382 N CA 1.448 54.481 53.050 -0.028 0.000 0.866 382 N CB -0.294 38.172 38.487 -0.034 0.000 0.985 382 N HN 0.413 nan 8.380 nan 0.000 0.429 383 S N 0.041 115.726 115.700 -0.024 0.000 2.356 383 S HA -0.080 4.392 4.470 0.003 0.000 0.223 383 S C 2.192 176.790 174.600 -0.004 0.000 1.032 383 S CA 0.950 59.141 58.200 -0.016 0.000 1.005 383 S CB -0.464 62.723 63.200 -0.021 0.000 0.867 383 S HN 0.078 nan 8.310 nan 0.000 0.449 384 V N 1.794 121.712 119.914 0.006 0.000 2.282 384 V HA -0.222 3.900 4.120 0.003 0.000 0.249 384 V C 2.061 178.148 176.094 -0.010 0.000 1.057 384 V CA 1.819 64.135 62.300 0.028 0.000 1.032 384 V CB -0.639 31.215 31.823 0.053 0.000 0.645 384 V HN 0.401 nan 8.190 nan 0.000 0.447 385 I N 0.117 120.670 120.570 -0.028 0.000 2.270 385 I HA -0.150 4.022 4.170 0.003 0.000 0.239 385 I C 2.536 178.610 176.117 -0.073 0.000 1.080 385 I CA 1.430 62.689 61.300 -0.067 0.000 1.383 385 I CB -0.379 37.592 38.000 -0.049 0.000 1.097 385 I HN 0.431 nan 8.210 nan 0.000 0.420 386 E N 1.182 121.355 120.200 -0.046 0.000 2.515 386 E HA -0.159 4.193 4.350 0.003 0.000 0.201 386 E C 1.206 177.786 176.600 -0.034 0.000 1.071 386 E CA 0.634 57.010 56.400 -0.040 0.000 0.880 386 E CB 0.054 29.738 29.700 -0.027 0.000 0.828 386 E HN 0.339 nan 8.360 nan 0.000 0.540 387 K N 0.412 120.793 120.400 -0.033 0.000 2.354 387 K HA 0.105 4.426 4.320 0.003 0.000 0.194 387 K C 0.655 177.244 176.600 -0.017 0.000 1.038 387 K CA -0.089 56.191 56.287 -0.012 0.000 1.052 387 K CB 0.285 32.791 32.500 0.011 0.000 0.861 387 K HN 0.229 nan 8.250 nan 0.000 0.535 388 M N 2.722 122.281 119.600 -0.068 0.000 2.557 388 M HA 0.105 4.586 4.480 0.003 0.000 0.328 388 M C -0.455 175.779 176.300 -0.110 0.000 1.423 388 M CA -0.552 54.675 55.300 -0.121 0.000 1.418 388 M CB -0.482 31.953 32.600 -0.274 0.000 1.381 388 M HN -0.105 nan 8.290 nan 0.000 0.467 389 N N 2.715 121.386 118.700 -0.049 0.000 2.468 389 N HA 0.188 4.930 4.740 0.003 0.000 0.265 389 N C -1.015 174.455 175.510 -0.066 0.000 1.199 389 N CA 0.297 53.324 53.050 -0.039 0.000 0.928 389 N CB 0.694 39.182 38.487 0.001 0.000 1.059 389 N HN 0.697 nan 8.380 nan 0.000 0.467 390 T N 2.270 116.784 114.554 -0.066 0.000 2.893 390 T HA 0.418 4.770 4.350 0.003 0.000 0.293 390 T C -1.423 173.258 174.700 -0.031 0.000 1.027 390 T CA -0.712 61.340 62.100 -0.079 0.000 0.988 390 T CB 0.686 69.483 68.868 -0.118 0.000 1.043 390 T HN 0.658 nan 8.240 nan 0.000 0.461 391 Q N 3.033 122.824 119.800 -0.015 0.000 2.451 391 Q HA 0.461 4.803 4.340 0.003 0.000 0.281 391 Q C -0.984 175.062 176.000 0.077 0.000 1.099 391 Q CA -1.113 54.716 55.803 0.043 0.000 0.806 391 Q CB 1.878 30.649 28.738 0.056 0.000 1.419 391 Q HN 0.713 nan 8.270 nan 0.000 0.427 392 F N 1.452 121.387 119.950 -0.025 0.000 2.504 392 F HA 0.244 4.773 4.527 0.003 0.000 0.365 392 F C 0.256 176.049 175.800 -0.011 0.000 1.140 392 F CA 0.433 58.420 58.000 -0.022 0.000 1.077 392 F CB -0.166 38.825 39.000 -0.016 0.000 1.106 392 F HN 0.789 nan 8.300 nan 0.000 0.578 393 E N 3.593 123.800 120.200 0.011 0.000 2.259 393 E HA 0.752 5.104 4.350 0.003 0.000 0.257 393 E C -0.064 176.500 176.600 -0.061 0.000 0.998 393 E CA -0.221 56.217 56.400 0.064 0.000 0.866 393 E CB 1.408 31.118 29.700 0.017 0.000 1.220 393 E HN 0.706 nan 8.360 nan 0.000 0.415 394 A N -1.308 121.537 122.820 0.042 0.000 2.070 394 A HA 0.482 4.803 4.320 0.003 0.000 0.202 394 A C 1.719 179.290 177.584 -0.021 0.000 1.277 394 A CA 1.638 53.681 52.037 0.008 0.000 0.872 394 A CB -0.183 18.892 19.000 0.124 0.000 0.933 394 A HN 1.501 nan 8.150 nan 0.000 0.475 395 V N -1.141 118.785 119.914 0.021 0.000 0.609 395 V HA -0.289 3.833 4.120 0.003 0.000 0.092 395 V C 1.440 177.558 176.094 0.040 0.000 1.683 395 V CA 1.550 63.867 62.300 0.027 0.000 3.346 395 V CB -2.116 29.700 31.823 -0.012 0.000 0.626 395 V HN 1.199 nan 8.190 nan 0.000 0.642 396 G N 2.878 111.685 108.800 0.011 0.000 2.354 396 G HA2 0.457 4.419 3.960 0.003 0.000 0.266 396 G HA3 0.457 4.419 3.960 0.003 0.000 0.266 396 G C -0.360 174.542 174.900 0.004 0.000 1.242 396 G CA 0.133 45.242 45.100 0.015 0.000 0.923 396 G HN 0.479 nan 8.290 nan 0.000 0.476 397 K N 1.440 121.837 120.400 -0.005 0.000 2.280 397 K HA 0.433 4.755 4.320 0.003 0.000 0.234 397 K C -0.380 176.035 176.600 -0.308 0.000 1.028 397 K CA -0.754 55.436 56.287 -0.160 0.000 0.882 397 K CB 2.036 34.407 32.500 -0.215 0.000 1.194 397 K HN 0.446 nan 8.250 nan 0.000 0.458 398 E N 1.145 121.003 120.200 -0.570 0.000 2.171 398 E HA 0.430 4.782 4.350 0.003 0.000 0.271 398 E C -0.980 175.151 176.600 -0.781 0.000 0.916 398 E CA -0.451 55.673 56.400 -0.459 0.000 0.774 398 E CB 1.147 30.684 29.700 -0.271 0.000 1.128 398 E HN 0.265 nan 8.360 nan 0.000 0.403 399 F N -0.014 119.955 119.950 0.032 0.000 2.613 399 F HA 0.277 4.805 4.527 0.003 0.000 0.314 399 F C 0.713 176.549 175.800 0.060 0.000 1.075 399 F CA -0.781 57.244 58.000 0.042 0.000 0.945 399 F CB 1.615 40.635 39.000 0.033 0.000 1.310 399 F HN 0.296 nan 8.300 nan 0.000 0.467 400 S N 0.019 115.890 115.700 0.285 0.000 2.758 400 S HA 0.375 4.847 4.470 0.003 0.000 0.292 400 S C 0.472 175.163 174.600 0.152 0.000 1.131 400 S CA -0.551 57.765 58.200 0.194 0.000 0.997 400 S CB 1.066 64.373 63.200 0.179 0.000 1.111 400 S HN 0.569 nan 8.310 nan 0.000 0.552 401 N N 0.115 118.883 118.700 0.113 0.000 2.272 401 N HA 0.054 4.796 4.740 0.003 0.000 0.185 401 N C 0.897 176.444 175.510 0.062 0.000 1.014 401 N CA 1.098 54.195 53.050 0.078 0.000 0.870 401 N CB -0.561 37.964 38.487 0.064 0.000 0.975 401 N HN 0.552 nan 8.380 nan 0.000 0.433 402 L N 0.325 121.592 121.223 0.072 0.000 2.685 402 L HA 0.197 4.539 4.340 0.003 0.000 0.233 402 L C -0.021 176.879 176.870 0.051 0.000 1.173 402 L CA 0.249 55.121 54.840 0.053 0.000 0.961 402 L CB 0.075 42.166 42.059 0.053 0.000 1.217 402 L HN 0.133 nan 8.230 nan 0.000 0.478 403 E N -0.240 119.996 120.200 0.060 0.000 3.157 403 E HA 0.159 4.511 4.350 0.003 0.000 0.203 403 E C 0.877 177.421 176.600 -0.095 0.000 0.982 403 E CA -0.229 56.188 56.400 0.028 0.000 1.217 403 E CB 0.692 30.496 29.700 0.174 0.000 1.123 403 E HN 0.340 nan 8.360 nan 0.000 0.457 404 R N 0.849 121.309 120.500 -0.067 0.000 2.061 404 R HA -0.007 4.335 4.340 0.003 0.000 0.230 404 R C 2.105 178.303 176.300 -0.170 0.000 1.140 404 R CA 0.895 56.932 56.100 -0.105 0.000 0.940 404 R CB -0.129 30.142 30.300 -0.048 0.000 0.839 404 R HN 0.090 nan 8.270 nan 0.000 0.429 405 R N 0.561 120.990 120.500 -0.117 0.000 2.191 405 R HA -0.253 4.088 4.340 0.003 0.000 0.248 405 R C 2.348 178.536 176.300 -0.187 0.000 1.127 405 R CA 2.075 58.105 56.100 -0.117 0.000 0.943 405 R CB -0.779 29.478 30.300 -0.072 0.000 0.891 405 R HN 0.108 nan 8.270 nan 0.000 0.439 406 L N 1.227 122.309 121.223 -0.235 0.000 2.042 406 L HA -0.234 4.108 4.340 0.003 0.000 0.210 406 L C 2.355 178.797 176.870 -0.714 0.000 1.076 406 L CA 2.206 56.845 54.840 -0.336 0.000 0.749 406 L CB -0.659 41.265 42.059 -0.225 0.000 0.893 406 L HN 0.287 nan 8.230 nan 0.000 0.432 407 E N -0.870 118.669 120.200 -1.103 0.000 2.031 407 E HA -0.293 4.059 4.350 0.003 0.000 0.193 407 E C 2.123 178.482 176.600 -0.403 0.000 0.994 407 E CA 1.683 57.397 56.400 -1.142 0.000 0.800 407 E CB -0.545 28.734 29.700 -0.703 0.000 0.752 407 E HN 0.671 nan 8.360 nan 0.000 0.447 408 N N 0.303 118.846 118.700 -0.261 0.000 2.104 408 N HA -0.197 4.545 4.740 0.003 0.000 0.190 408 N C 2.253 177.703 175.510 -0.101 0.000 1.024 408 N CA 1.007 53.978 53.050 -0.131 0.000 0.853 408 N CB -0.140 38.288 38.487 -0.098 0.000 1.008 408 N HN 0.311 nan 8.380 nan 0.000 0.424 409 L N 1.413 122.563 121.223 -0.122 0.000 1.956 409 L HA -0.286 4.055 4.340 0.003 0.000 0.216 409 L C 2.324 179.179 176.870 -0.025 0.000 1.073 409 L CA 1.945 56.744 54.840 -0.068 0.000 0.762 409 L CB -0.860 41.160 42.059 -0.066 0.000 0.889 409 L HN 0.293 nan 8.230 nan 0.000 0.433 410 N N 0.440 119.133 118.700 -0.012 0.000 2.049 410 N HA -0.328 4.414 4.740 0.003 0.000 0.198 410 N C 1.778 177.330 175.510 0.069 0.000 1.030 410 N CA 2.354 55.451 53.050 0.078 0.000 0.870 410 N CB -0.223 38.371 38.487 0.178 0.000 1.045 410 N HN 0.204 nan 8.380 nan 0.000 0.434 411 K N 0.887 121.305 120.400 0.030 0.000 2.057 411 K HA -0.127 4.195 4.320 0.003 0.000 0.207 411 K C 1.883 178.496 176.600 0.021 0.000 1.049 411 K CA 1.511 57.817 56.287 0.032 0.000 0.931 411 K CB -0.446 32.059 32.500 0.009 0.000 0.714 411 K HN 0.167 nan 8.250 nan 0.000 0.440 412 K N 0.467 120.864 120.400 -0.005 0.000 2.103 412 K HA -0.118 4.204 4.320 0.003 0.000 0.207 412 K C 2.096 178.678 176.600 -0.030 0.000 1.048 412 K CA 1.842 58.115 56.287 -0.023 0.000 0.930 412 K CB -0.297 32.179 32.500 -0.041 0.000 0.716 412 K HN 0.363 nan 8.250 nan 0.000 0.444 413 M N -0.048 119.549 119.600 -0.005 0.000 2.064 413 M HA -0.166 4.316 4.480 0.003 0.000 0.260 413 M C 1.789 178.138 176.300 0.081 0.000 1.073 413 M CA 2.028 57.322 55.300 -0.010 0.000 1.124 413 M CB -0.176 32.476 32.600 0.086 0.000 1.326 413 M HN 0.124 nan 8.290 nan 0.000 0.410 414 E N 0.843 121.146 120.200 0.172 0.000 2.077 414 E HA -0.209 4.142 4.350 0.003 0.000 0.193 414 E C 1.512 178.224 176.600 0.187 0.000 0.989 414 E CA 1.842 58.386 56.400 0.240 0.000 0.800 414 E CB -0.209 29.603 29.700 0.186 0.000 0.746 414 E HN 0.511 nan 8.360 nan 0.000 0.452 415 D N -0.877 119.585 120.400 0.104 0.000 2.149 415 D HA -0.165 4.477 4.640 0.003 0.000 0.194 415 D C 1.811 178.135 176.300 0.040 0.000 1.001 415 D CA 1.540 55.581 54.000 0.067 0.000 0.849 415 D CB -0.647 40.167 40.800 0.023 0.000 0.939 415 D HN 0.351 nan 8.370 nan 0.000 0.449 416 G N -1.069 107.716 108.800 -0.025 0.000 2.403 416 G HA2 -0.186 3.776 3.960 0.003 0.000 0.216 416 G HA3 -0.186 3.776 3.960 0.003 0.000 0.216 416 G C 1.470 176.276 174.900 -0.157 0.000 1.154 416 G CA -0.004 45.010 45.100 -0.143 0.000 0.784 416 G HN 0.261 nan 8.290 nan 0.000 0.538 417 F N -0.146 119.846 119.950 0.070 0.000 2.367 417 F HA 0.134 4.663 4.527 0.003 0.000 0.298 417 F C 2.340 178.263 175.800 0.205 0.000 1.094 417 F CA 0.010 58.073 58.000 0.104 0.000 1.409 417 F CB 0.013 39.157 39.000 0.239 0.000 1.064 417 F HN 0.107 nan 8.300 nan 0.000 0.528 418 L N 0.522 121.960 121.223 0.357 0.000 1.989 418 L HA -0.255 4.087 4.340 0.003 0.000 0.211 418 L C 1.850 178.828 176.870 0.180 0.000 1.071 418 L CA 2.009 57.016 54.840 0.279 0.000 0.749 418 L CB -0.832 41.350 42.059 0.206 0.000 0.890 418 L HN -0.036 nan 8.230 nan 0.000 0.431 419 D N -0.681 119.774 120.400 0.091 0.000 2.087 419 D HA -0.181 4.460 4.640 0.003 0.000 0.192 419 D C 2.345 178.669 176.300 0.039 0.000 0.993 419 D CA 1.842 55.857 54.000 0.026 0.000 0.828 419 D CB -0.662 40.109 40.800 -0.048 0.000 0.968 419 D HN 0.280 nan 8.370 nan 0.000 0.448 420 V N 0.004 119.915 119.914 -0.004 0.000 2.332 420 V HA -0.241 3.881 4.120 0.003 0.000 0.248 420 V C 2.180 178.249 176.094 -0.041 0.000 1.055 420 V CA 1.580 63.834 62.300 -0.077 0.000 1.038 420 V CB -0.654 31.053 31.823 -0.194 0.000 0.651 420 V HN 0.305 nan 8.190 nan 0.000 0.450 421 W N -0.111 121.282 121.300 0.154 0.000 2.436 421 W HA -0.103 4.559 4.660 0.003 0.000 0.284 421 W C 2.586 179.096 176.519 -0.015 0.000 1.225 421 W CA 1.197 58.617 57.345 0.126 0.000 1.271 421 W CB -0.509 29.061 29.460 0.183 0.000 1.114 421 W HN 0.120 nan 8.180 nan 0.000 0.559 422 T N -0.897 113.769 114.554 0.187 0.000 2.904 422 T HA -0.225 4.127 4.350 0.003 0.000 0.267 422 T C 1.265 175.999 174.700 0.056 0.000 1.059 422 T CA 1.128 63.250 62.100 0.037 0.000 1.137 422 T CB -0.530 68.351 68.868 0.021 0.000 0.879 422 T HN 0.066 nan 8.240 nan 0.000 0.467 423 Y N 2.611 122.890 120.300 -0.035 0.000 2.130 423 Y HA -0.046 4.505 4.550 0.003 0.000 0.287 423 Y C 2.203 178.079 175.900 -0.039 0.000 1.124 423 Y CA 1.011 59.084 58.100 -0.045 0.000 1.118 423 Y CB -0.541 37.893 38.460 -0.044 0.000 0.994 423 Y HN 0.079 nan 8.280 nan 0.000 0.497 424 N N 0.058 118.811 118.700 0.089 0.000 2.334 424 N HA -0.186 4.555 4.740 0.003 0.000 0.187 424 N C 1.622 177.122 175.510 -0.018 0.000 1.016 424 N CA 1.336 54.406 53.050 0.033 0.000 0.879 424 N CB -0.440 38.112 38.487 0.108 0.000 0.965 424 N HN 0.499 nan 8.380 nan 0.000 0.438 425 A N 0.361 123.112 122.820 -0.115 0.000 1.924 425 A HA 0.055 4.377 4.320 0.003 0.000 0.211 425 A C 2.017 179.456 177.584 -0.241 0.000 1.198 425 A CA 0.515 52.358 52.037 -0.323 0.000 0.657 425 A CB -0.056 18.408 19.000 -0.894 0.000 0.852 425 A HN 0.016 nan 8.150 nan 0.000 0.454 426 E N -0.089 119.987 120.200 -0.206 0.000 2.077 426 E HA -0.167 4.184 4.350 0.003 0.000 0.193 426 E C 1.918 178.416 176.600 -0.169 0.000 0.989 426 E CA 1.032 57.332 56.400 -0.168 0.000 0.800 426 E CB -0.326 29.291 29.700 -0.140 0.000 0.746 426 E HN 0.440 nan 8.360 nan 0.000 0.452 427 L N 0.381 121.466 121.223 -0.230 0.000 2.023 427 L HA -0.130 4.212 4.340 0.003 0.000 0.205 427 L C 2.443 179.236 176.870 -0.128 0.000 1.073 427 L CA 0.805 55.510 54.840 -0.225 0.000 0.745 427 L CB -0.823 41.021 42.059 -0.358 0.000 0.900 427 L HN 0.124 nan 8.230 nan 0.000 0.435 428 L N -0.907 120.262 121.223 -0.090 0.000 2.030 428 L HA -0.297 4.045 4.340 0.003 0.000 0.222 428 L C 2.488 179.344 176.870 -0.023 0.000 1.082 428 L CA 1.857 56.682 54.840 -0.026 0.000 0.785 428 L CB -0.786 41.295 42.059 0.036 0.000 0.895 428 L HN 0.078 nan 8.230 nan 0.000 0.439 429 V N -0.672 119.221 119.914 -0.036 0.000 2.295 429 V HA -0.310 3.812 4.120 0.003 0.000 0.246 429 V C 2.480 178.555 176.094 -0.032 0.000 1.049 429 V CA 2.021 64.307 62.300 -0.024 0.000 1.024 429 V CB -0.406 31.398 31.823 -0.033 0.000 0.648 429 V HN 0.464 nan 8.190 nan 0.000 0.447 430 L N -1.302 119.888 121.223 -0.054 0.000 2.093 430 L HA -0.189 4.152 4.340 0.003 0.000 0.208 430 L C 2.480 179.325 176.870 -0.041 0.000 1.085 430 L CA 1.611 56.420 54.840 -0.050 0.000 0.755 430 L CB -0.524 41.495 42.059 -0.068 0.000 0.904 430 L HN 0.313 nan 8.230 nan 0.000 0.435 431 M N -0.981 118.591 119.600 -0.046 0.000 2.254 431 M HA -0.111 4.370 4.480 0.003 0.000 0.265 431 M C 1.900 178.187 176.300 -0.021 0.000 1.066 431 M CA 1.221 56.500 55.300 -0.035 0.000 1.123 431 M CB -0.165 32.410 32.600 -0.041 0.000 1.388 431 M HN 0.124 nan 8.290 nan 0.000 0.425 432 E N 0.135 120.326 120.200 -0.016 0.000 2.385 432 E HA -0.011 4.341 4.350 0.003 0.000 0.194 432 E C 1.350 177.950 176.600 -0.001 0.000 1.013 432 E CA 0.541 56.935 56.400 -0.010 0.000 0.866 432 E CB -0.177 29.519 29.700 -0.006 0.000 0.832 432 E HN 0.429 nan 8.360 nan 0.000 0.500 433 N N 1.320 120.019 118.700 -0.000 0.000 2.250 433 N HA -0.136 4.606 4.740 0.003 0.000 0.181 433 N C 1.644 177.162 175.510 0.012 0.000 1.017 433 N CA 1.130 54.185 53.050 0.008 0.000 0.866 433 N CB -0.037 38.450 38.487 -0.001 0.000 0.985 433 N HN 0.441 nan 8.380 nan 0.000 0.429 434 E N 0.324 120.526 120.200 0.003 0.000 2.208 434 E HA -0.033 4.319 4.350 0.003 0.000 0.193 434 E C 1.566 178.183 176.600 0.029 0.000 0.988 434 E CA 0.596 57.002 56.400 0.009 0.000 0.828 434 E CB 0.028 29.725 29.700 -0.005 0.000 0.763 434 E HN 0.128 nan 8.360 nan 0.000 0.478 435 R N 0.643 121.158 120.500 0.024 0.000 2.090 435 R HA 0.008 4.350 4.340 0.003 0.000 0.228 435 R C 2.232 178.571 176.300 0.066 0.000 1.110 435 R CA 1.665 57.787 56.100 0.036 0.000 0.973 435 R CB -0.655 29.644 30.300 -0.001 0.000 0.869 435 R HN 0.259 nan 8.270 nan 0.000 0.440 436 T N 2.282 116.873 114.554 0.061 0.000 2.788 436 T HA -0.022 4.330 4.350 0.003 0.000 0.268 436 T C 1.998 176.833 174.700 0.225 0.000 1.044 436 T CA 0.801 62.970 62.100 0.116 0.000 1.139 436 T CB -0.122 68.808 68.868 0.103 0.000 0.867 436 T HN 0.125 nan 8.240 nan 0.000 0.454 437 L N 0.784 122.096 121.223 0.148 0.000 2.191 437 L HA -0.096 4.245 4.340 0.003 0.000 0.212 437 L C 2.142 179.090 176.870 0.130 0.000 1.103 437 L CA 1.041 55.954 54.840 0.121 0.000 0.769 437 L CB -0.435 41.643 42.059 0.031 0.000 0.908 437 L HN 0.189 nan 8.230 nan 0.000 0.438 438 D N -0.793 119.699 120.400 0.154 0.000 2.216 438 D HA -0.123 4.519 4.640 0.003 0.000 0.208 438 D C 1.822 178.243 176.300 0.202 0.000 0.960 438 D CA 0.536 54.666 54.000 0.217 0.000 0.861 438 D CB -0.037 40.907 40.800 0.240 0.000 0.985 438 D HN 0.084 nan 8.370 nan 0.000 0.493 439 F N 2.495 122.423 119.950 -0.035 0.000 2.065 439 F HA -0.276 4.253 4.527 0.003 0.000 0.298 439 F C 2.355 178.013 175.800 -0.237 0.000 1.112 439 F CA 1.751 59.649 58.000 -0.171 0.000 1.212 439 F CB -0.562 38.295 39.000 -0.237 0.000 0.975 439 F HN 0.094 nan 8.300 nan 0.000 0.476 440 H N -0.759 118.218 119.070 -0.154 0.000 2.290 440 H HA -0.176 4.382 4.556 0.003 0.000 0.298 440 H C 2.074 177.235 175.328 -0.278 0.000 1.087 440 H CA 1.741 57.653 56.048 -0.226 0.000 1.291 440 H CB -0.881 28.782 29.762 -0.165 0.000 1.369 440 H HN 0.266 nan 8.280 nan 0.000 0.492 441 D N 0.498 120.855 120.400 -0.072 0.000 2.126 441 D HA -0.171 4.471 4.640 0.003 0.000 0.190 441 D C 2.457 178.594 176.300 -0.271 0.000 1.001 441 D CA 1.929 55.850 54.000 -0.132 0.000 0.841 441 D CB -0.289 40.543 40.800 0.054 0.000 0.949 441 D HN 0.279 nan 8.370 nan 0.000 0.446 442 S N -0.398 115.019 115.700 -0.472 0.000 2.382 442 S HA -0.154 4.318 4.470 0.003 0.000 0.228 442 S C 1.776 176.003 174.600 -0.622 0.000 1.027 442 S CA 1.302 58.942 58.200 -0.934 0.000 0.991 442 S CB -0.275 62.103 63.200 -1.369 0.000 0.823 442 S HN 0.199 nan 8.310 nan 0.000 0.469 443 N N 1.313 119.637 118.700 -0.627 0.000 2.120 443 N HA -0.045 4.697 4.740 0.003 0.000 0.188 443 N C 1.809 176.914 175.510 -0.674 0.000 1.024 443 N CA 1.505 54.128 53.050 -0.712 0.000 0.852 443 N CB -0.937 36.933 38.487 -1.028 0.000 1.003 443 N HN 0.333 nan 8.380 nan 0.000 0.424 444 V N 1.345 120.894 119.914 -0.608 0.000 2.358 444 V HA -0.193 3.929 4.120 0.003 0.000 0.246 444 V C 2.370 178.374 176.094 -0.150 0.000 1.047 444 V CA 1.393 63.486 62.300 -0.344 0.000 1.035 444 V CB -0.441 31.269 31.823 -0.189 0.000 0.658 444 V HN 0.229 nan 8.190 nan 0.000 0.452 445 K N 0.990 121.291 120.400 -0.164 0.000 2.103 445 K HA -0.157 4.165 4.320 0.003 0.000 0.207 445 K C 1.770 178.403 176.600 0.055 0.000 1.048 445 K CA 1.639 57.931 56.287 0.008 0.000 0.930 445 K CB -0.388 32.096 32.500 -0.027 0.000 0.716 445 K HN 0.412 nan 8.250 nan 0.000 0.444 446 N N -0.016 118.630 118.700 -0.091 0.000 2.416 446 N HA -0.062 4.679 4.740 0.003 0.000 0.177 446 N C 1.337 176.847 175.510 0.000 0.000 1.036 446 N CA 0.506 53.528 53.050 -0.047 0.000 0.901 446 N CB -0.023 38.391 38.487 -0.122 0.000 0.976 446 N HN 0.143 nan 8.380 nan 0.000 0.444 447 L N 0.045 121.253 121.223 -0.024 0.000 2.072 447 L HA -0.051 4.290 4.340 0.003 0.000 0.205 447 L C 2.030 178.997 176.870 0.161 0.000 1.079 447 L CA 1.436 56.294 54.840 0.031 0.000 0.752 447 L CB -0.916 41.117 42.059 -0.044 0.000 0.906 447 L HN 0.117 nan 8.230 nan 0.000 0.436 448 Y N 0.010 120.378 120.300 0.113 0.000 2.333 448 Y HA -0.230 4.321 4.550 0.003 0.000 0.290 448 Y C 1.937 177.971 175.900 0.223 0.000 1.144 448 Y CA 1.917 60.160 58.100 0.239 0.000 1.228 448 Y CB -0.075 38.566 38.460 0.303 0.000 0.985 448 Y HN 0.319 nan 8.280 nan 0.000 0.542 449 D N -0.304 120.220 120.400 0.207 0.000 2.213 449 D HA -0.096 4.546 4.640 0.003 0.000 0.205 449 D C 1.993 178.301 176.300 0.014 0.000 0.961 449 D CA 0.886 54.947 54.000 0.101 0.000 0.853 449 D CB -0.177 40.697 40.800 0.123 0.000 0.967 449 D HN 0.282 nan 8.370 nan 0.000 0.496 450 K N 0.532 120.949 120.400 0.027 0.000 2.063 450 K HA -0.109 4.213 4.320 0.003 0.000 0.208 450 K C 1.744 178.322 176.600 -0.037 0.000 1.048 450 K CA 0.902 57.194 56.287 0.009 0.000 0.928 450 K CB 0.107 32.632 32.500 0.042 0.000 0.713 450 K HN -0.054 nan 8.250 nan 0.000 0.442 451 V N 0.648 120.524 119.914 -0.062 0.000 2.591 451 V HA -0.107 4.015 4.120 0.003 0.000 0.249 451 V C 2.369 178.184 176.094 -0.465 0.000 1.053 451 V CA 1.309 63.487 62.300 -0.204 0.000 1.068 451 V CB -0.457 31.295 31.823 -0.118 0.000 0.689 451 V HN 0.326 nan 8.190 nan 0.000 0.462 452 R N 0.088 120.367 120.500 -0.367 0.000 2.073 452 R HA -0.061 4.281 4.340 0.003 0.000 0.234 452 R C 1.859 178.017 176.300 -0.237 0.000 1.134 452 R CA 1.524 57.423 56.100 -0.334 0.000 0.952 452 R CB -0.151 30.092 30.300 -0.095 0.000 0.850 452 R HN 0.402 nan 8.270 nan 0.000 0.433 453 M N 0.266 119.779 119.600 -0.145 0.000 2.608 453 M HA 0.033 4.515 4.480 0.003 0.000 0.224 453 M C 1.179 177.414 176.300 -0.109 0.000 1.204 453 M CA 0.464 55.703 55.300 -0.102 0.000 0.984 453 M CB 0.721 33.288 32.600 -0.055 0.000 1.691 453 M HN 0.184 nan 8.290 nan 0.000 0.469 454 Q N -0.001 119.711 119.800 -0.146 0.000 2.481 454 Q HA 0.167 4.508 4.340 0.003 0.000 0.219 454 Q C 1.940 177.903 176.000 -0.062 0.000 0.920 454 Q CA 0.621 56.377 55.803 -0.079 0.000 0.915 454 Q CB 0.598 29.305 28.738 -0.053 0.000 1.057 454 Q HN 0.525 nan 8.270 nan 0.000 0.581 455 L N 0.101 121.160 121.223 -0.274 0.000 2.049 455 L HA 0.013 4.355 4.340 0.003 0.000 0.203 455 L C 1.007 177.869 176.870 -0.012 0.000 1.074 455 L CA 0.802 55.457 54.840 -0.308 0.000 0.749 455 L CB -0.437 41.215 42.059 -0.678 0.000 0.907 455 L HN 0.209 nan 8.230 nan 0.000 0.439 456 R N -0.545 119.898 120.500 -0.096 0.000 3.993 456 R HA -0.299 4.043 4.340 0.003 0.000 0.314 456 R C 1.233 177.602 176.300 0.114 0.000 0.247 456 R CA 1.538 57.648 56.100 0.017 0.000 1.056 456 R CB -1.531 28.783 30.300 0.024 0.000 0.989 456 R HN 0.128 nan 8.270 nan 0.000 0.564 457 D N 0.435 120.960 120.400 0.207 0.000 2.219 457 D HA -0.005 4.636 4.640 0.003 0.000 0.205 457 D C 0.961 177.439 176.300 0.297 0.000 0.970 457 D CA 1.003 55.141 54.000 0.231 0.000 0.851 457 D CB -0.420 40.515 40.800 0.224 0.000 0.943 457 D HN 0.271 nan 8.370 nan 0.000 0.488 458 N N -0.138 118.765 118.700 0.338 0.000 2.575 458 N HA -0.005 4.737 4.740 0.003 0.000 0.192 458 N C 0.078 175.772 175.510 0.307 0.000 1.200 458 N CA 0.130 53.418 53.050 0.397 0.000 0.897 458 N CB 0.465 39.267 38.487 0.524 0.000 0.990 458 N HN 0.142 nan 8.380 nan 0.000 0.449 459 V N -3.691 116.329 119.914 0.175 0.000 3.120 459 V HA 0.425 4.547 4.120 0.003 0.000 0.303 459 V C -0.844 175.212 176.094 -0.064 0.000 1.238 459 V CA -1.381 60.846 62.300 -0.121 0.000 1.008 459 V CB 2.388 34.032 31.823 -0.298 0.000 1.064 459 V HN -0.153 nan 8.190 nan 0.000 0.434 460 K N 2.094 122.298 120.400 -0.326 0.000 2.248 460 K HA 0.377 4.699 4.320 0.003 0.000 0.281 460 K C -0.091 176.471 176.600 -0.063 0.000 1.054 460 K CA -0.265 55.936 56.287 -0.144 0.000 0.903 460 K CB 1.058 33.401 32.500 -0.262 0.000 1.077 460 K HN 0.959 nan 8.250 nan 0.000 0.474 461 E N 5.635 125.837 120.200 0.004 0.000 2.003 461 E HA 0.015 4.366 4.350 0.003 0.000 0.279 461 E C 0.769 177.293 176.600 -0.126 0.000 1.132 461 E CA -0.170 56.170 56.400 -0.101 0.000 0.888 461 E CB 0.456 30.154 29.700 -0.003 0.000 1.056 461 E HN 0.693 nan 8.360 nan 0.000 0.399 462 L N 3.346 124.465 121.223 -0.173 0.000 2.027 462 L HA -0.046 4.296 4.340 0.003 0.000 0.206 462 L C 1.614 178.429 176.870 -0.093 0.000 1.074 462 L CA 1.356 56.132 54.840 -0.106 0.000 0.745 462 L CB -0.278 41.728 42.059 -0.088 0.000 0.898 462 L HN 0.918 nan 8.230 nan 0.000 0.433 463 G N -0.390 108.334 108.800 -0.126 0.000 2.192 463 G HA2 -0.217 3.745 3.960 0.003 0.000 0.193 463 G HA3 -0.217 3.745 3.960 0.003 0.000 0.193 463 G C 0.328 175.200 174.900 -0.047 0.000 0.999 463 G CA 0.273 45.293 45.100 -0.134 0.000 0.659 463 G HN 0.461 nan 8.290 nan 0.000 0.503 464 N N 0.739 119.437 118.700 -0.003 0.000 2.235 464 N HA 0.437 5.179 4.740 0.003 0.000 0.209 464 N C 1.295 176.876 175.510 0.118 0.000 1.122 464 N CA 0.453 53.547 53.050 0.073 0.000 0.845 464 N CB 0.199 38.709 38.487 0.038 0.000 1.004 464 N HN 1.601 nan 8.380 nan 0.000 0.499 465 G N -0.234 108.620 108.800 0.089 0.000 2.248 465 G HA2 -0.217 3.745 3.960 0.003 0.000 0.263 465 G HA3 -0.217 3.745 3.960 0.003 0.000 0.263 465 G C -0.576 174.441 174.900 0.195 0.000 1.082 465 G CA -0.037 45.174 45.100 0.185 0.000 0.863 465 G HN 0.473 nan 8.290 nan 0.000 0.495 466 c N -0.503 118.071 118.600 -0.043 0.000 2.547 466 c HA 0.778 5.350 4.570 0.003 0.000 0.313 466 c C -0.243 173.624 174.090 -0.371 0.000 1.191 466 c CA -0.953 55.333 56.329 -0.071 0.000 1.474 466 c CB 1.043 43.562 42.510 0.016 0.000 2.081 466 c HN 0.414 nan 8.230 nan 0.000 0.476 467 F N 1.920 121.861 119.950 -0.015 0.000 2.449 467 F HA 0.460 4.989 4.527 0.003 0.000 0.342 467 F C 0.259 175.875 175.800 -0.307 0.000 1.127 467 F CA -0.454 57.416 58.000 -0.216 0.000 0.975 467 F CB 1.105 39.882 39.000 -0.372 0.000 1.146 467 F HN 0.502 nan 8.300 nan 0.000 0.444 468 E N 2.925 123.027 120.200 -0.164 0.000 2.200 468 E HA 0.373 4.725 4.350 0.003 0.000 0.283 468 E C -1.335 175.057 176.600 -0.347 0.000 1.015 468 E CA -0.415 55.871 56.400 -0.190 0.000 0.819 468 E CB 0.666 30.252 29.700 -0.190 0.000 1.081 468 E HN 0.366 nan 8.360 nan 0.000 0.397 469 F N 4.252 124.111 119.950 -0.152 0.000 2.444 469 F HA 0.146 4.675 4.527 0.003 0.000 0.360 469 F C 0.506 176.222 175.800 -0.140 0.000 1.106 469 F CA 0.039 57.926 58.000 -0.189 0.000 1.170 469 F CB 0.517 39.358 39.000 -0.265 0.000 1.113 469 F HN 0.698 nan 8.300 nan 0.000 0.521 470 Y N 0.929 121.317 120.300 0.147 0.000 2.583 470 Y HA -0.064 4.488 4.550 0.003 0.000 0.293 470 Y C 0.853 176.870 175.900 0.195 0.000 1.157 470 Y CA -0.112 58.076 58.100 0.147 0.000 1.315 470 Y CB -0.163 38.379 38.460 0.137 0.000 1.021 470 Y HN 0.613 nan 8.280 nan 0.000 0.536 471 H N -2.727 116.535 119.070 0.321 0.000 2.812 471 H HA 0.542 5.100 4.556 0.003 0.000 0.355 471 H C -0.981 174.437 175.328 0.150 0.000 1.207 471 H CA -1.718 54.449 56.048 0.198 0.000 1.217 471 H CB 0.896 30.752 29.762 0.156 0.000 1.874 471 H HN -0.373 nan 8.280 nan 0.000 0.581 472 K N 0.650 121.120 120.400 0.117 0.000 2.297 472 K HA 0.287 4.609 4.320 0.003 0.000 0.286 472 K C -1.388 175.150 176.600 -0.104 0.000 1.053 472 K CA -0.388 55.893 56.287 -0.010 0.000 0.940 472 K CB 0.474 32.995 32.500 0.035 0.000 1.019 472 K HN 0.691 nan 8.250 nan 0.000 0.475 473 c N 7.494 125.919 118.600 -0.292 0.000 2.294 473 c HA 0.385 4.956 4.570 0.003 0.000 0.319 473 c C -0.455 173.474 174.090 -0.269 0.000 1.164 473 c CA -0.837 55.228 56.329 -0.440 0.000 1.497 473 c CB -1.154 40.659 42.510 -1.162 0.000 2.061 473 c HN 1.000 nan 8.230 nan 0.000 0.438 474 D N 3.333 123.644 120.400 -0.149 0.000 2.433 474 D HA 0.095 4.737 4.640 0.003 0.000 0.255 474 D C 0.451 176.685 176.300 -0.110 0.000 1.226 474 D CA -0.150 53.787 54.000 -0.106 0.000 1.015 474 D CB 0.659 41.422 40.800 -0.061 0.000 1.091 474 D HN 0.414 nan 8.370 nan 0.000 0.527 475 D N -0.451 119.900 120.400 -0.081 0.000 2.144 475 D HA -0.130 4.511 4.640 0.003 0.000 0.200 475 D C 1.708 177.973 176.300 -0.059 0.000 0.978 475 D CA 0.922 54.877 54.000 -0.074 0.000 0.833 475 D CB -0.012 40.752 40.800 -0.060 0.000 0.961 475 D HN 0.414 nan 8.370 nan 0.000 0.470 476 E N 0.158 120.331 120.200 -0.046 0.000 2.110 476 E HA -0.142 4.210 4.350 0.003 0.000 0.193 476 E C 2.196 178.782 176.600 -0.023 0.000 0.988 476 E CA 0.446 56.827 56.400 -0.032 0.000 0.804 476 E CB -0.440 29.244 29.700 -0.027 0.000 0.745 476 E HN 0.337 nan 8.360 nan 0.000 0.458 477 c N 0.411 118.992 118.600 -0.031 0.000 2.432 477 c HA 0.001 4.573 4.570 0.003 0.000 0.282 477 c C 2.393 176.480 174.090 -0.005 0.000 1.388 477 c CA 0.239 56.570 56.329 0.004 0.000 1.777 477 c CB -0.707 41.791 42.510 -0.020 0.000 1.882 477 c HN 0.281 nan 8.230 nan 0.000 0.520 478 M N 1.272 120.831 119.600 -0.067 0.000 2.388 478 M HA 0.024 4.505 4.480 0.003 0.000 0.265 478 M C 1.534 177.788 176.300 -0.077 0.000 1.088 478 M CA 1.033 56.285 55.300 -0.080 0.000 1.134 478 M CB -0.945 31.595 32.600 -0.100 0.000 1.384 478 M HN 0.507 nan 8.290 nan 0.000 0.447 479 N N 0.454 119.122 118.700 -0.053 0.000 2.300 479 N HA -0.068 4.674 4.740 0.003 0.000 0.179 479 N C 1.819 177.313 175.510 -0.027 0.000 1.016 479 N CA 1.505 54.524 53.050 -0.052 0.000 0.876 479 N CB -0.471 37.997 38.487 -0.032 0.000 0.979 479 N HN 0.371 nan 8.380 nan 0.000 0.432 480 S N 0.465 116.173 115.700 0.013 0.000 2.383 480 S HA -0.086 4.386 4.470 0.003 0.000 0.229 480 S C 2.012 176.656 174.600 0.073 0.000 1.030 480 S CA 1.142 59.374 58.200 0.055 0.000 1.002 480 S CB -0.717 62.538 63.200 0.092 0.000 0.829 480 S HN 0.044 nan 8.310 nan 0.000 0.467 481 V N 2.158 122.108 119.914 0.060 0.000 2.667 481 V HA -0.053 4.068 4.120 0.003 0.000 0.252 481 V C 2.534 178.562 176.094 -0.109 0.000 1.065 481 V CA 1.749 64.054 62.300 0.009 0.000 1.083 481 V CB -0.692 31.122 31.823 -0.015 0.000 0.692 481 V HN 0.530 nan 8.190 nan 0.000 0.468 482 K N 0.219 120.496 120.400 -0.205 0.000 2.167 482 K HA -0.030 4.292 4.320 0.003 0.000 0.203 482 K C 1.935 178.525 176.600 -0.018 0.000 1.052 482 K CA 1.002 57.141 56.287 -0.246 0.000 0.956 482 K CB -0.251 32.060 32.500 -0.316 0.000 0.735 482 K HN 0.370 nan 8.250 nan 0.000 0.451 483 N N 0.655 119.352 118.700 -0.006 0.000 2.166 483 N HA -0.088 4.654 4.740 0.003 0.000 0.186 483 N C 0.933 176.470 175.510 0.044 0.000 1.019 483 N CA 1.486 54.553 53.050 0.028 0.000 0.856 483 N CB -0.156 38.345 38.487 0.023 0.000 0.993 483 N HN 0.401 nan 8.380 nan 0.000 0.426 484 G N -0.860 107.968 108.800 0.047 0.000 2.303 484 G HA2 -0.201 3.761 3.960 0.003 0.000 0.260 484 G HA3 -0.201 3.761 3.960 0.003 0.000 0.260 484 G C 0.323 175.258 174.900 0.058 0.000 1.106 484 G CA 0.575 45.708 45.100 0.055 0.000 0.900 484 G HN 0.351 nan 8.290 nan 0.000 0.495 485 T N -1.352 113.249 114.554 0.079 0.000 3.131 485 T HA 0.170 4.521 4.350 0.003 0.000 0.283 485 T C 0.653 175.408 174.700 0.092 0.000 0.906 485 T CA 0.048 62.187 62.100 0.065 0.000 0.882 485 T CB 0.353 69.245 68.868 0.039 0.000 1.208 485 T HN 0.641 nan 8.240 nan 0.000 0.561 486 Y N 4.208 124.525 120.300 0.028 0.000 2.987 486 Y HA 0.218 4.770 4.550 0.003 0.000 0.339 486 Y C -0.025 175.929 175.900 0.090 0.000 1.272 486 Y CA 0.600 58.742 58.100 0.069 0.000 1.562 486 Y CB 0.285 38.803 38.460 0.096 0.000 1.253 486 Y HN 0.172 nan 8.280 nan 0.000 0.604 487 D N 5.721 125.811 120.400 -0.517 0.000 2.130 487 D HA -0.004 4.638 4.640 0.003 0.000 0.134 487 D C -1.935 174.222 176.300 -0.239 0.000 1.051 487 D CA -0.469 53.393 54.000 -0.229 0.000 1.052 487 D CB -0.773 39.993 40.800 -0.056 0.000 3.248 487 D HN 0.599 nan 8.370 nan 0.000 0.561 488 Y N 3.909 123.985 120.300 -0.373 0.000 3.413 488 Y HA 0.270 4.822 4.550 0.003 0.000 0.198 488 Y C -2.696 173.068 175.900 -0.227 0.000 0.722 488 Y CA -0.553 57.314 58.100 -0.389 0.000 1.135 488 Y CB 0.529 38.882 38.460 -0.177 0.000 1.248 488 Y HN 0.191 nan 8.280 nan 0.000 0.658 489 P HA 0.376 nan 4.420 nan 0.000 0.214 489 P C -0.683 176.375 177.300 -0.402 0.000 1.849 489 P CA 0.400 63.313 63.100 -0.312 0.000 1.022 489 P CB 0.219 31.797 31.700 -0.203 0.000 1.912 490 K N -0.208 119.859 120.400 -0.556 0.000 2.307 490 K HA 0.612 4.934 4.320 0.003 0.000 0.263 490 K C -0.482 175.954 176.600 -0.275 0.000 0.973 490 K CA -0.563 55.464 56.287 -0.434 0.000 0.846 490 K CB 0.251 32.471 32.500 -0.467 0.000 1.100 490 K HN 0.321 nan 8.250 nan 0.000 0.438 491 Y N 1.278 121.484 120.300 -0.157 0.000 2.525 491 Y HA 0.617 5.169 4.550 0.003 0.000 0.365 491 Y C -0.401 175.469 175.900 -0.051 0.000 0.929 491 Y CA -0.835 57.209 58.100 -0.092 0.000 1.196 491 Y CB -0.120 38.296 38.460 -0.073 0.000 1.232 491 Y HN 0.789 nan 8.280 nan 0.000 0.613 492 E N 1.770 121.950 120.200 -0.032 0.000 2.275 492 E HA 0.347 4.698 4.350 0.003 0.000 0.270 492 E C 0.021 176.599 176.600 -0.037 0.000 0.882 492 E CA -0.747 55.651 56.400 -0.002 0.000 0.758 492 E CB 1.829 31.565 29.700 0.060 0.000 1.195 492 E HN 0.654 nan 8.360 nan 0.000 0.419 493 E N 0.000 120.156 120.200 -0.073 0.000 2.725 493 E HA 0.000 4.352 4.350 0.003 0.000 0.291 493 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 493 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 493 E HN 0.000 nan 8.360 nan 0.000 0.440