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 1a4s_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQLVDSMPSA STGSVVVTDD LNYWGGRRIK SKDGATTEPV FEPATGRVLC DATA SEQUENCE QMVPCGAEEV DQAVQSAQAA YLKWSKMAGI ERSRVMLEAA RIIRERRDNI DATA SEQUENCE AKLEVINNGK TITEAEYDID AAWQCIEYYA GLAPTLSGQH IQLPGGAFAY DATA SEQUENCE TRREPLGVCA GILAWNYPFM IAAWKCAPAL ACGNAVVFKP SPMTPVTGVI DATA SEQUENCE LAEIFHEAGV PVGLVNVVQG GAETGSLLCH HPNVAKVSFT GSVPTGKKVM DATA SEQUENCE EMSAKTVKHV TLELGGKSPL LIFKDCELEN AVRGALMANF LTQGQVCTNG DATA SEQUENCE TRVFVQREIM PQFLEEVVKR TKAIVVGDPL LTETRMGGLI SKPQLDKVLG DATA SEQUENCE FVAQAKKEGA RVLCGGEPLT PSDPKLKNGY FMSPCVLDNC RDDMTCVKEE DATA SEQUENCE IFGPVMSVLP FDTEEEVLQR ANNTTFGLAS GVFTRDISRA HRVAANLEAG DATA SEQUENCE TCYINTYSIS PVEVPFGGYK MSGFGRENGQ ATVDYYSQLK TVIVEMGDVD DATA SEQUENCE SLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 Q N 0.974 120.771 119.800 -0.006 0.000 2.119 2 Q HA -0.093 4.255 4.340 0.014 0.000 0.201 2 Q C 1.773 177.767 176.000 -0.011 0.000 0.972 2 Q CA 2.055 57.853 55.803 -0.008 0.000 0.847 2 Q CB -0.946 27.788 28.738 -0.006 0.000 0.903 2 Q HN 0.816 nan 8.270 nan 0.000 0.433 3 L N 1.058 122.275 121.223 -0.010 0.000 2.042 3 L HA -0.130 4.218 4.340 0.014 0.000 0.210 3 L C 2.424 179.283 176.870 -0.017 0.000 1.076 3 L CA 1.378 56.211 54.840 -0.012 0.000 0.749 3 L CB -0.615 41.438 42.059 -0.010 0.000 0.893 3 L HN 0.050 nan 8.230 nan 0.000 0.432 4 V N -0.175 119.727 119.914 -0.020 0.000 2.287 4 V HA -0.307 3.821 4.120 0.014 0.000 0.248 4 V C 2.186 178.263 176.094 -0.029 0.000 1.053 4 V CA 2.072 64.354 62.300 -0.030 0.000 1.027 4 V CB -0.799 31.004 31.823 -0.034 0.000 0.646 4 V HN 0.471 nan 8.190 nan 0.000 0.447 5 D N 0.041 120.428 120.400 -0.022 0.000 2.264 5 D HA -0.090 4.558 4.640 0.014 0.000 0.208 5 D C 2.244 178.532 176.300 -0.019 0.000 0.966 5 D CA 1.517 55.505 54.000 -0.021 0.000 0.864 5 D CB -0.073 40.717 40.800 -0.016 0.000 0.933 5 D HN 0.606 nan 8.370 nan 0.000 0.499 6 S N -0.759 114.930 115.700 -0.018 0.000 2.593 6 S HA 0.020 4.499 4.470 0.014 0.000 0.217 6 S C 1.750 176.339 174.600 -0.018 0.000 0.966 6 S CA -0.135 58.055 58.200 -0.016 0.000 0.914 6 S CB -0.018 63.174 63.200 -0.014 0.000 0.776 6 S HN -0.036 nan 8.310 nan 0.000 0.523 7 M N 1.889 121.475 119.600 -0.022 0.000 2.159 7 M HA 0.083 4.571 4.480 0.014 0.000 0.263 7 M C -1.063 175.224 176.300 -0.022 0.000 1.063 7 M CA 0.578 55.864 55.300 -0.024 0.000 1.110 7 M CB -2.431 30.150 32.600 -0.033 0.000 1.374 7 M HN 0.240 nan 8.290 nan 0.000 0.411 8 P HA -0.078 nan 4.420 nan 0.000 0.221 8 P C 1.224 178.515 177.300 -0.016 0.000 1.145 8 P CA 1.419 64.508 63.100 -0.019 0.000 0.795 8 P CB -0.216 31.472 31.700 -0.019 0.000 0.775 9 S N -2.659 113.032 115.700 -0.014 0.000 2.557 9 S HA 0.466 4.945 4.470 0.014 0.000 0.223 9 S C 0.807 175.400 174.600 -0.012 0.000 0.969 9 S CA -0.410 57.783 58.200 -0.012 0.000 0.927 9 S CB -0.457 62.736 63.200 -0.011 0.000 0.806 9 S HN 0.047 nan 8.310 nan 0.000 0.489 10 A N 1.634 124.447 122.820 -0.013 0.000 2.264 10 A HA 0.848 5.176 4.320 0.014 0.000 0.304 10 A C 0.337 177.915 177.584 -0.010 0.000 1.100 10 A CA -0.168 51.862 52.037 -0.012 0.000 0.839 10 A CB 1.005 19.997 19.000 -0.013 0.000 1.121 10 A HN 1.079 nan 8.150 nan 0.000 0.496 11 S N -0.779 114.916 115.700 -0.008 0.000 2.615 11 S HA 0.590 5.068 4.470 0.014 0.000 0.269 11 S C -0.391 174.206 174.600 -0.004 0.000 1.161 11 S CA -0.452 57.744 58.200 -0.006 0.000 0.817 11 S CB 0.619 63.815 63.200 -0.006 0.000 1.131 11 S HN 0.808 nan 8.310 nan 0.000 0.467 12 T N 1.582 116.136 114.554 -0.000 0.000 2.934 12 T HA 0.470 4.828 4.350 0.014 0.000 0.306 12 T C 1.541 176.243 174.700 0.002 0.000 1.042 12 T CA 1.422 63.524 62.100 0.004 0.000 1.145 12 T CB -0.103 68.773 68.868 0.013 0.000 0.982 12 T HN 2.028 nan 8.240 nan 0.000 0.544 13 G N 2.163 110.964 108.800 0.001 0.000 2.179 13 G HA2 -0.332 3.636 3.960 0.014 0.000 0.260 13 G HA3 -0.332 3.636 3.960 0.014 0.000 0.260 13 G C 1.095 175.994 174.900 -0.001 0.000 0.977 13 G CA 0.931 46.032 45.100 0.001 0.000 0.641 13 G HN 1.019 nan 8.290 nan 0.000 0.533 14 S N -1.371 114.327 115.700 -0.003 0.000 2.497 14 S HA 0.531 5.009 4.470 0.014 0.000 0.218 14 S C 0.945 175.542 174.600 -0.005 0.000 1.023 14 S CA 0.797 58.995 58.200 -0.004 0.000 0.913 14 S CB 0.596 63.792 63.200 -0.005 0.000 0.800 14 S HN 0.803 nan 8.310 nan 0.000 0.505 15 V N 1.943 121.853 119.914 -0.005 0.000 2.686 15 V HA 0.630 4.759 4.120 0.014 0.000 0.295 15 V C -0.054 176.035 176.094 -0.008 0.000 1.057 15 V CA -0.505 61.791 62.300 -0.007 0.000 1.012 15 V CB 1.484 33.302 31.823 -0.007 0.000 1.006 15 V HN 0.332 nan 8.190 nan 0.000 0.477 16 V N 5.034 124.942 119.914 -0.010 0.000 2.789 16 V HA 0.597 4.726 4.120 0.014 0.000 0.311 16 V C -0.718 175.367 176.094 -0.013 0.000 1.073 16 V CA -0.400 61.892 62.300 -0.013 0.000 0.921 16 V CB 2.469 34.285 31.823 -0.013 0.000 1.009 16 V HN 0.598 nan 8.190 nan 0.000 0.426 17 V N 5.773 125.677 119.914 -0.017 0.000 2.370 17 V HA 0.407 4.536 4.120 0.014 0.000 0.279 17 V C 1.018 177.103 176.094 -0.015 0.000 1.029 17 V CA 0.467 62.759 62.300 -0.014 0.000 0.870 17 V CB 1.410 33.226 31.823 -0.011 0.000 0.984 17 V HN 1.068 nan 8.190 nan 0.000 0.451 18 T N -0.905 113.641 114.554 -0.013 0.000 3.040 18 T HA 0.218 4.576 4.350 0.014 0.000 0.266 18 T C 0.236 174.928 174.700 -0.013 0.000 1.005 18 T CA -0.409 61.683 62.100 -0.014 0.000 0.906 18 T CB -0.006 68.854 68.868 -0.013 0.000 1.082 18 T HN 0.544 nan 8.240 nan 0.000 0.531 19 D N 2.570 122.964 120.400 -0.010 0.000 2.329 19 D HA 0.195 4.843 4.640 0.014 0.000 0.246 19 D C -0.464 175.829 176.300 -0.012 0.000 1.111 19 D CA -0.209 53.785 54.000 -0.010 0.000 0.941 19 D CB 0.848 41.645 40.800 -0.005 0.000 1.169 19 D HN 0.237 nan 8.370 nan 0.000 0.441 20 D N 1.009 121.398 120.400 -0.018 0.000 2.350 20 D HA 0.089 4.737 4.640 0.014 0.000 0.249 20 D C 0.989 177.282 176.300 -0.012 0.000 1.119 20 D CA -0.044 53.940 54.000 -0.026 0.000 0.886 20 D CB 1.564 42.331 40.800 -0.055 0.000 1.195 20 D HN 0.243 nan 8.370 nan 0.000 0.437 21 L N 1.597 122.818 121.223 -0.003 0.000 2.616 21 L HA 0.097 4.446 4.340 0.014 0.000 0.229 21 L C 0.687 177.577 176.870 0.034 0.000 1.110 21 L CA -0.119 54.733 54.840 0.020 0.000 0.884 21 L CB 0.008 42.087 42.059 0.032 0.000 1.115 21 L HN 0.133 nan 8.230 nan 0.000 0.481 22 N N 0.683 119.381 118.700 -0.003 0.000 2.529 22 N HA 0.184 4.932 4.740 0.014 0.000 0.278 22 N C -1.328 174.112 175.510 -0.117 0.000 1.146 22 N CA 0.074 53.114 53.050 -0.017 0.000 0.980 22 N CB 1.372 39.831 38.487 -0.048 0.000 1.124 22 N HN -0.028 nan 8.380 nan 0.000 0.458 23 Y N 2.099 122.282 120.300 -0.196 0.000 2.298 23 Y HA 0.420 4.978 4.550 0.013 0.000 0.322 23 Y C -1.786 174.111 175.900 -0.005 0.000 1.138 23 Y CA -0.876 57.090 58.100 -0.225 0.000 1.127 23 Y CB 0.604 38.991 38.460 -0.120 0.000 1.178 23 Y HN 0.659 nan 8.280 nan 0.000 0.428 24 W N 3.265 124.323 121.300 -0.403 0.000 3.074 24 W HA 0.663 5.331 4.660 0.013 0.000 0.332 24 W C 0.384 176.681 176.519 -0.370 0.000 1.253 24 W CA -1.467 55.689 57.345 -0.315 0.000 1.180 24 W CB 0.863 30.241 29.460 -0.137 0.000 1.445 24 W HN 1.042 nan 8.180 nan 0.000 0.573 25 G N 0.400 109.220 108.800 0.033 0.000 2.179 25 G HA2 0.223 4.191 3.960 0.014 0.000 0.257 25 G HA3 0.223 4.191 3.960 0.014 0.000 0.257 25 G C 1.104 175.874 174.900 -0.216 0.000 1.010 25 G CA 1.217 46.299 45.100 -0.031 0.000 0.736 25 G HN 2.683 nan 8.290 nan 0.000 0.513 26 G N -1.187 107.342 108.800 -0.451 0.000 2.160 26 G HA2 0.002 3.970 3.960 0.014 0.000 0.251 26 G HA3 0.002 3.970 3.960 0.014 0.000 0.251 26 G C 0.224 174.667 174.900 -0.761 0.000 1.008 26 G CA 1.442 46.095 45.100 -0.745 0.000 0.724 26 G HN 2.224 nan 8.290 nan 0.000 0.514 27 R N -1.975 117.923 120.500 -1.004 0.000 2.663 27 R HA 0.665 5.013 4.340 0.014 0.000 0.267 27 R C -0.336 175.613 176.300 -0.586 0.000 1.038 27 R CA -1.252 54.486 56.100 -0.603 0.000 0.886 27 R CB 1.085 31.189 30.300 -0.326 0.000 1.249 27 R HN 0.123 nan 8.270 nan 0.000 0.463 28 R N 1.497 121.896 120.500 -0.168 0.000 2.537 28 R HA 0.234 4.583 4.340 0.014 0.000 0.280 28 R C -0.065 176.069 176.300 -0.276 0.000 1.058 28 R CA -0.267 55.769 56.100 -0.107 0.000 1.057 28 R CB 0.441 30.749 30.300 0.012 0.000 0.973 28 R HN 0.356 nan 8.270 nan 0.000 0.438 29 I N 3.150 123.490 120.570 -0.382 0.000 2.336 29 I HA 0.168 4.346 4.170 0.014 0.000 0.292 29 I C 0.209 176.186 176.117 -0.232 0.000 0.991 29 I CA -0.927 60.111 61.300 -0.437 0.000 1.227 29 I CB 1.317 38.825 38.000 -0.820 0.000 1.366 29 I HN 0.372 nan 8.210 nan 0.000 0.466 30 K N 4.340 124.643 120.400 -0.161 0.000 2.378 30 K HA 0.124 4.452 4.320 0.014 0.000 0.288 30 K C 0.388 176.951 176.600 -0.061 0.000 1.057 30 K CA -0.053 56.180 56.287 -0.090 0.000 0.971 30 K CB 0.348 32.809 32.500 -0.066 0.000 0.975 30 K HN 0.730 nan 8.250 nan 0.000 0.475 31 S N 2.511 118.188 115.700 -0.040 0.000 2.573 31 S HA 0.243 4.721 4.470 0.014 0.000 0.277 31 S C 0.118 174.719 174.600 0.002 0.000 1.346 31 S CA -0.439 57.757 58.200 -0.008 0.000 1.034 31 S CB 1.048 64.249 63.200 0.001 0.000 0.879 31 S HN 0.536 nan 8.310 nan 0.000 0.528 32 K N -0.437 119.975 120.400 0.020 0.000 2.454 32 K HA 0.419 4.747 4.320 0.014 0.000 0.279 32 K C -0.441 176.176 176.600 0.029 0.000 1.020 32 K CA 0.363 56.662 56.287 0.020 0.000 0.850 32 K CB 0.831 33.343 32.500 0.020 0.000 1.529 32 K HN 0.707 nan 8.250 nan 0.000 0.390 33 D N -1.294 119.122 120.400 0.026 0.000 2.154 33 D HA -0.146 4.503 4.640 0.014 0.000 0.165 33 D C 0.419 176.733 176.300 0.023 0.000 1.405 33 D CA 2.986 57.003 54.000 0.028 0.000 1.308 33 D CB -1.371 39.451 40.800 0.037 0.000 1.265 33 D HN 1.138 nan 8.370 nan 0.000 0.498 34 G N 0.210 109.022 108.800 0.021 0.000 2.246 34 G HA2 0.098 4.066 3.960 0.014 0.000 0.273 34 G HA3 0.098 4.066 3.960 0.014 0.000 0.273 34 G C 0.491 175.404 174.900 0.021 0.000 1.055 34 G CA 0.969 46.080 45.100 0.018 0.000 0.851 34 G HN 1.442 nan 8.290 nan 0.000 0.500 35 A N 0.043 122.880 122.820 0.027 0.000 2.520 35 A HA 0.570 4.898 4.320 0.014 0.000 0.235 35 A C 1.169 178.769 177.584 0.026 0.000 1.065 35 A CA 1.085 53.140 52.037 0.031 0.000 0.764 35 A CB 0.200 19.225 19.000 0.041 0.000 1.002 35 A HN 1.173 nan 8.150 nan 0.000 0.502 36 T N 2.881 117.451 114.554 0.026 0.000 2.792 36 T HA 0.315 4.673 4.350 0.014 0.000 0.286 36 T C 1.014 175.728 174.700 0.024 0.000 0.970 36 T CA 0.832 62.946 62.100 0.023 0.000 1.187 36 T CB -0.560 68.323 68.868 0.025 0.000 0.915 36 T HN 0.942 nan 8.240 nan 0.000 0.529 37 T N 1.623 116.186 114.554 0.017 0.000 2.824 37 T HA 0.536 4.894 4.350 0.014 0.000 0.277 37 T C -0.401 174.303 174.700 0.007 0.000 0.975 37 T CA -1.031 61.076 62.100 0.012 0.000 0.966 37 T CB 1.123 69.990 68.868 -0.000 0.000 1.054 37 T HN 0.414 nan 8.240 nan 0.000 0.533 38 E N 1.159 121.358 120.200 -0.002 0.000 2.293 38 E HA 0.439 4.797 4.350 0.014 0.000 0.270 38 E C -2.801 173.758 176.600 -0.069 0.000 0.879 38 E CA -2.415 53.979 56.400 -0.010 0.000 0.756 38 E CB 2.041 31.751 29.700 0.017 0.000 1.208 38 E HN 0.491 nan 8.360 nan 0.000 0.428 39 P HA 0.098 nan 4.420 nan 0.000 0.275 39 P C -0.331 176.694 177.300 -0.458 0.000 1.228 39 P CA -0.393 62.492 63.100 -0.359 0.000 0.786 39 P CB 0.947 32.332 31.700 -0.525 0.000 0.927 40 V N 3.274 122.889 119.914 -0.498 0.000 2.487 40 V HA 0.602 4.730 4.120 0.014 0.000 0.298 40 V C -1.357 174.497 176.094 -0.399 0.000 1.028 40 V CA -0.714 61.395 62.300 -0.317 0.000 0.860 40 V CB 0.466 32.229 31.823 -0.101 0.000 0.991 40 V HN 0.208 nan 8.190 nan 0.000 0.427 41 F N 3.101 123.073 119.950 0.037 0.000 2.483 41 F HA 0.580 5.115 4.527 0.013 0.000 0.329 41 F C 0.522 176.325 175.800 0.006 0.000 1.064 41 F CA -0.619 57.405 58.000 0.041 0.000 0.986 41 F CB 1.661 40.740 39.000 0.132 0.000 1.218 41 F HN 0.622 nan 8.300 nan 0.000 0.484 42 E N 3.224 123.527 120.200 0.172 0.000 2.046 42 E HA 0.258 4.616 4.350 0.014 0.000 0.279 42 E C -2.080 174.465 176.600 -0.092 0.000 0.989 42 E CA -1.955 54.467 56.400 0.037 0.000 0.798 42 E CB 1.210 30.914 29.700 0.007 0.000 1.086 42 E HN 0.234 nan 8.360 nan 0.000 0.399 43 P HA -0.161 nan 4.420 nan 0.000 0.216 43 P C 0.803 177.799 177.300 -0.507 0.000 1.150 43 P CA 1.267 64.180 63.100 -0.311 0.000 0.837 43 P CB 0.221 31.856 31.700 -0.108 0.000 0.786 44 A N -0.941 121.709 122.820 -0.283 0.000 2.121 44 A HA -0.101 4.228 4.320 0.014 0.000 0.218 44 A C 1.946 179.500 177.584 -0.050 0.000 1.154 44 A CA 2.233 54.175 52.037 -0.158 0.000 0.679 44 A CB -1.333 17.691 19.000 0.039 0.000 0.795 44 A HN 0.378 nan 8.150 nan 0.000 0.458 45 T N -7.364 107.094 114.554 -0.160 0.000 2.992 45 T HA 0.424 4.782 4.350 0.014 0.000 0.255 45 T C 1.445 176.045 174.700 -0.168 0.000 0.938 45 T CA 1.065 63.112 62.100 -0.089 0.000 0.895 45 T CB 0.174 69.021 68.868 -0.034 0.000 1.221 45 T HN 1.682 nan 8.240 nan 0.000 0.512 46 G N 2.267 110.871 108.800 -0.328 0.000 2.179 46 G HA2 -0.271 3.697 3.960 0.014 0.000 0.260 46 G HA3 -0.271 3.697 3.960 0.014 0.000 0.260 46 G C 0.191 175.147 174.900 0.094 0.000 0.977 46 G CA 0.100 45.047 45.100 -0.254 0.000 0.641 46 G HN 0.762 nan 8.290 nan 0.000 0.533 47 R N -0.421 120.128 120.500 0.082 0.000 2.694 47 R HA 0.443 4.792 4.340 0.014 0.000 0.268 47 R C 0.432 176.840 176.300 0.180 0.000 1.061 47 R CA -0.281 55.891 56.100 0.119 0.000 1.133 47 R CB 0.907 31.235 30.300 0.046 0.000 1.020 47 R HN 0.072 nan 8.270 nan 0.000 0.475 48 V N 4.387 124.346 119.914 0.074 0.000 2.432 48 V HA 0.020 4.148 4.120 0.014 0.000 0.271 48 V C 1.329 177.372 176.094 -0.084 0.000 1.046 48 V CA 0.128 62.363 62.300 -0.107 0.000 0.945 48 V CB 0.979 32.711 31.823 -0.153 0.000 0.992 48 V HN 0.681 nan 8.190 nan 0.000 0.471 49 L N 4.573 125.732 121.223 -0.107 0.000 2.209 49 L HA 0.153 4.501 4.340 0.014 0.000 0.207 49 L C 0.868 177.699 176.870 -0.066 0.000 1.094 49 L CA 0.783 55.587 54.840 -0.060 0.000 0.790 49 L CB 0.136 42.173 42.059 -0.037 0.000 0.932 49 L HN 0.920 nan 8.230 nan 0.000 0.447 50 C N -4.165 115.074 119.300 -0.101 0.000 3.056 50 C HA 0.364 4.833 4.460 0.014 0.000 0.336 50 C C -1.549 173.375 174.990 -0.109 0.000 1.356 50 C CA -1.248 57.722 59.018 -0.081 0.000 1.216 50 C CB 1.282 28.993 27.740 -0.048 0.000 1.391 50 C HN 0.055 nan 8.230 nan 0.000 0.445 51 Q N 1.115 120.871 119.800 -0.074 0.000 2.282 51 Q HA 0.600 4.948 4.340 0.014 0.000 0.260 51 Q C -0.508 175.470 176.000 -0.038 0.000 0.964 51 Q CA -0.310 55.450 55.803 -0.070 0.000 0.880 51 Q CB 1.932 30.641 28.738 -0.049 0.000 1.286 51 Q HN 0.915 nan 8.270 nan 0.000 0.445 52 M N 0.847 120.431 119.600 -0.028 0.000 2.188 52 M HA 0.409 4.897 4.480 0.014 0.000 0.357 52 M C -0.980 175.331 176.300 0.019 0.000 1.204 52 M CA -0.567 54.737 55.300 0.006 0.000 1.095 52 M CB 1.239 33.851 32.600 0.020 0.000 1.604 52 M HN 0.202 nan 8.290 nan 0.000 0.464 53 V N 7.203 127.135 119.914 0.031 0.000 2.311 53 V HA 0.690 4.818 4.120 0.014 0.000 0.275 53 V C -2.416 173.718 176.094 0.066 0.000 1.022 53 V CA -1.901 60.423 62.300 0.041 0.000 0.830 53 V CB 0.994 32.837 31.823 0.033 0.000 1.012 53 V HN 0.971 nan 8.190 nan 0.000 0.452 54 P HA 0.222 nan 4.420 nan 0.000 0.274 54 P C -0.440 176.916 177.300 0.094 0.000 1.231 54 P CA -0.189 62.960 63.100 0.082 0.000 0.790 54 P CB 0.991 32.733 31.700 0.070 0.000 0.951 55 C N 2.170 121.533 119.300 0.105 0.000 2.350 55 C HA 0.660 5.128 4.460 0.014 0.000 0.348 55 C C 1.368 176.401 174.990 0.072 0.000 1.260 55 C CA 0.159 59.242 59.018 0.108 0.000 1.966 55 C CB 0.539 28.348 27.740 0.115 0.000 2.380 55 C HN 0.733 nan 8.230 nan 0.000 0.535 56 G N 1.228 110.065 108.800 0.063 0.000 2.671 56 G HA2 0.515 4.483 3.960 0.014 0.000 0.275 56 G HA3 0.515 4.483 3.960 0.014 0.000 0.275 56 G C 0.951 175.868 174.900 0.028 0.000 1.368 56 G CA 0.293 45.421 45.100 0.047 0.000 1.044 56 G HN 0.911 nan 8.290 nan 0.000 0.543 57 A N -0.500 122.336 122.820 0.027 0.000 1.892 57 A HA -0.091 4.238 4.320 0.014 0.000 0.218 57 A C 2.133 179.721 177.584 0.007 0.000 1.188 57 A CA 2.479 54.530 52.037 0.024 0.000 0.631 57 A CB -0.689 18.322 19.000 0.019 0.000 0.822 57 A HN 0.621 nan 8.150 nan 0.000 0.447 58 E N 0.193 120.395 120.200 0.004 0.000 2.085 58 E HA -0.178 4.180 4.350 0.014 0.000 0.194 58 E C 1.835 178.399 176.600 -0.060 0.000 0.994 58 E CA 1.659 58.056 56.400 -0.006 0.000 0.801 58 E CB -0.347 29.366 29.700 0.023 0.000 0.743 58 E HN 0.725 nan 8.360 nan 0.000 0.453 59 E N 0.173 120.335 120.200 -0.063 0.000 2.046 59 E HA -0.079 4.280 4.350 0.014 0.000 0.190 59 E C 2.127 178.424 176.600 -0.504 0.000 0.982 59 E CA 0.810 57.093 56.400 -0.194 0.000 0.800 59 E CB -0.224 29.495 29.700 0.032 0.000 0.756 59 E HN 0.051 nan 8.360 nan 0.000 0.449 60 V N 1.311 121.067 119.914 -0.264 0.000 2.343 60 V HA -0.270 3.858 4.120 0.014 0.000 0.247 60 V C 1.954 177.869 176.094 -0.298 0.000 1.051 60 V CA 2.127 64.273 62.300 -0.257 0.000 1.036 60 V CB -0.496 31.284 31.823 -0.072 0.000 0.654 60 V HN 0.290 nan 8.190 nan 0.000 0.451 61 D N -0.614 119.692 120.400 -0.156 0.000 2.144 61 D HA -0.196 4.452 4.640 0.014 0.000 0.199 61 D C 2.256 178.424 176.300 -0.220 0.000 0.984 61 D CA 1.365 55.328 54.000 -0.060 0.000 0.834 61 D CB -0.048 40.800 40.800 0.081 0.000 0.955 61 D HN 0.483 nan 8.370 nan 0.000 0.465 62 Q N -0.456 119.124 119.800 -0.366 0.000 2.079 62 Q HA -0.075 4.274 4.340 0.014 0.000 0.200 62 Q C 2.228 177.816 176.000 -0.687 0.000 0.974 62 Q CA 1.311 56.839 55.803 -0.457 0.000 0.840 62 Q CB -0.156 28.297 28.738 -0.476 0.000 0.898 62 Q HN 0.359 nan 8.270 nan 0.000 0.430 63 A N 0.131 122.345 122.820 -1.010 0.000 1.883 63 A HA -0.164 4.164 4.320 0.014 0.000 0.217 63 A C 2.275 179.658 177.584 -0.335 0.000 1.186 63 A CA 1.529 53.141 52.037 -0.709 0.000 0.624 63 A CB -0.759 17.872 19.000 -0.616 0.000 0.822 63 A HN 0.233 nan 8.150 nan 0.000 0.444 64 V N -0.088 119.611 119.914 -0.357 0.000 2.358 64 V HA -0.288 3.840 4.120 0.014 0.000 0.246 64 V C 2.623 178.608 176.094 -0.181 0.000 1.047 64 V CA 2.149 64.263 62.300 -0.311 0.000 1.035 64 V CB -0.888 30.566 31.823 -0.615 0.000 0.658 64 V HN 0.633 nan 8.190 nan 0.000 0.452 65 Q N -0.325 119.383 119.800 -0.153 0.000 2.124 65 Q HA -0.199 4.149 4.340 0.014 0.000 0.202 65 Q C 2.536 178.523 176.000 -0.023 0.000 0.977 65 Q CA 1.877 57.647 55.803 -0.055 0.000 0.850 65 Q CB -0.313 28.404 28.738 -0.036 0.000 0.901 65 Q HN 0.657 nan 8.270 nan 0.000 0.429 66 S N 0.461 116.138 115.700 -0.040 0.000 2.355 66 S HA -0.152 4.327 4.470 0.014 0.000 0.222 66 S C 2.079 176.705 174.600 0.044 0.000 1.031 66 S CA 1.070 59.288 58.200 0.029 0.000 0.993 66 S CB -0.210 63.036 63.200 0.078 0.000 0.859 66 S HN 0.419 nan 8.310 nan 0.000 0.453 67 A N 1.168 123.997 122.820 0.014 0.000 1.883 67 A HA -0.183 4.145 4.320 0.014 0.000 0.217 67 A C 2.207 179.835 177.584 0.072 0.000 1.186 67 A CA 2.250 54.303 52.037 0.027 0.000 0.624 67 A CB -1.340 17.647 19.000 -0.023 0.000 0.822 67 A HN 0.646 nan 8.150 nan 0.000 0.444 68 Q N -0.067 119.769 119.800 0.060 0.000 2.077 68 Q HA -0.126 4.222 4.340 0.014 0.000 0.206 68 Q C 2.011 178.116 176.000 0.175 0.000 0.989 68 Q CA 2.563 58.446 55.803 0.134 0.000 0.853 68 Q CB -0.677 28.110 28.738 0.082 0.000 0.907 68 Q HN 0.580 nan 8.270 nan 0.000 0.418 69 A N -0.151 122.736 122.820 0.111 0.000 1.969 69 A HA 0.065 4.393 4.320 0.014 0.000 0.218 69 A C 2.222 179.867 177.584 0.102 0.000 1.169 69 A CA 1.645 53.739 52.037 0.095 0.000 0.635 69 A CB -0.924 18.119 19.000 0.071 0.000 0.810 69 A HN 0.517 nan 8.150 nan 0.000 0.445 70 A N -1.535 121.352 122.820 0.111 0.000 1.968 70 A HA -0.003 4.325 4.320 0.014 0.000 0.217 70 A C 2.052 179.735 177.584 0.163 0.000 1.169 70 A CA 1.399 53.498 52.037 0.104 0.000 0.638 70 A CB -0.710 18.321 19.000 0.051 0.000 0.812 70 A HN 0.725 nan 8.150 nan 0.000 0.446 71 Y N 0.238 120.585 120.300 0.079 0.000 2.224 71 Y HA -0.153 4.404 4.550 0.012 0.000 0.289 71 Y C 1.714 177.689 175.900 0.125 0.000 1.146 71 Y CA 1.355 59.528 58.100 0.121 0.000 1.182 71 Y CB -0.298 38.211 38.460 0.082 0.000 0.983 71 Y HN 0.180 nan 8.280 nan 0.000 0.524 72 L N 0.727 121.890 121.223 -0.100 0.000 2.191 72 L HA -0.145 4.203 4.340 0.014 0.000 0.212 72 L C 2.328 179.126 176.870 -0.120 0.000 1.103 72 L CA 1.935 56.664 54.840 -0.185 0.000 0.769 72 L CB -1.138 40.902 42.059 -0.032 0.000 0.908 72 L HN 0.267 nan 8.230 nan 0.000 0.438 73 K N -1.384 119.010 120.400 -0.009 0.000 2.078 73 K HA -0.162 4.166 4.320 0.014 0.000 0.203 73 K C 2.156 178.806 176.600 0.083 0.000 1.043 73 K CA 1.032 57.343 56.287 0.039 0.000 0.960 73 K CB -0.709 31.843 32.500 0.088 0.000 0.761 73 K HN 0.326 nan 8.250 nan 0.000 0.448 74 W N 1.765 123.020 121.300 -0.075 0.000 2.402 74 W HA -0.143 4.525 4.660 0.014 0.000 0.286 74 W C 1.401 177.879 176.519 -0.069 0.000 1.221 74 W CA 1.742 59.059 57.345 -0.047 0.000 1.257 74 W CB -0.099 29.357 29.460 -0.007 0.000 1.120 74 W HN 0.314 nan 8.180 nan 0.000 0.551 75 S N 0.173 115.834 115.700 -0.064 0.000 2.555 75 S HA -0.079 4.399 4.470 0.014 0.000 0.230 75 S C 1.244 175.731 174.600 -0.188 0.000 0.978 75 S CA 0.720 58.807 58.200 -0.188 0.000 0.934 75 S CB -0.170 62.801 63.200 -0.382 0.000 0.766 75 S HN -0.028 nan 8.310 nan 0.000 0.533 76 K N 0.720 121.025 120.400 -0.159 0.000 2.393 76 K HA 0.421 4.749 4.320 0.014 0.000 0.193 76 K C 0.255 176.776 176.600 -0.132 0.000 1.026 76 K CA 0.062 56.276 56.287 -0.121 0.000 1.064 76 K CB -0.200 32.248 32.500 -0.085 0.000 0.833 76 K HN 0.512 nan 8.250 nan 0.000 0.521 77 M N 0.487 119.967 119.600 -0.200 0.000 2.216 77 M HA 0.302 4.790 4.480 0.014 0.000 0.356 77 M C 0.359 176.498 176.300 -0.268 0.000 1.205 77 M CA -0.537 54.620 55.300 -0.237 0.000 1.122 77 M CB 1.450 33.861 32.600 -0.315 0.000 1.571 77 M HN -0.035 nan 8.290 nan 0.000 0.464 78 A N 2.240 124.945 122.820 -0.191 0.000 2.310 78 A HA 0.544 4.872 4.320 0.014 0.000 0.260 78 A C 1.337 178.806 177.584 -0.191 0.000 1.112 78 A CA 0.074 52.016 52.037 -0.158 0.000 0.804 78 A CB -0.384 18.554 19.000 -0.102 0.000 1.081 78 A HN 1.028 nan 8.150 nan 0.000 0.499 79 G N -0.473 108.245 108.800 -0.137 0.000 2.476 79 G HA2 -0.220 3.748 3.960 0.014 0.000 0.218 79 G HA3 -0.220 3.748 3.960 0.014 0.000 0.218 79 G C 1.340 176.181 174.900 -0.098 0.000 1.164 79 G CA 1.419 46.449 45.100 -0.116 0.000 0.768 79 G HN 0.680 nan 8.290 nan 0.000 0.560 80 I N 0.664 121.189 120.570 -0.076 0.000 2.394 80 I HA -0.073 4.105 4.170 0.014 0.000 0.251 80 I C 2.659 178.744 176.117 -0.053 0.000 1.136 80 I CA 1.341 62.611 61.300 -0.050 0.000 1.425 80 I CB -0.013 37.963 38.000 -0.039 0.000 1.079 80 I HN 0.326 nan 8.210 nan 0.000 0.425 81 E N -0.179 119.966 120.200 -0.092 0.000 2.112 81 E HA -0.133 4.225 4.350 0.014 0.000 0.190 81 E C 2.256 178.781 176.600 -0.126 0.000 0.979 81 E CA 0.638 56.984 56.400 -0.090 0.000 0.814 81 E CB -0.107 29.529 29.700 -0.106 0.000 0.762 81 E HN 0.469 nan 8.360 nan 0.000 0.460 82 R N 0.705 121.041 120.500 -0.273 0.000 2.073 82 R HA -0.035 4.314 4.340 0.014 0.000 0.229 82 R C 2.590 178.924 176.300 0.056 0.000 1.120 82 R CA 1.028 56.921 56.100 -0.345 0.000 0.967 82 R CB -0.369 29.550 30.300 -0.635 0.000 0.862 82 R HN 0.014 nan 8.270 nan 0.000 0.436 83 S N 0.699 116.417 115.700 0.031 0.000 2.372 83 S HA -0.203 4.275 4.470 0.014 0.000 0.227 83 S C 2.042 176.713 174.600 0.118 0.000 1.044 83 S CA 1.330 59.582 58.200 0.085 0.000 1.050 83 S CB -0.085 63.136 63.200 0.036 0.000 0.901 83 S HN 0.218 nan 8.310 nan 0.000 0.447 84 R N 0.257 120.812 120.500 0.092 0.000 2.083 84 R HA -0.053 4.295 4.340 0.014 0.000 0.237 84 R C 2.336 178.722 176.300 0.143 0.000 1.137 84 R CA 1.578 57.735 56.100 0.095 0.000 0.951 84 R CB -1.255 29.086 30.300 0.068 0.000 0.851 84 R HN 0.430 nan 8.270 nan 0.000 0.434 85 V N 1.327 121.362 119.914 0.202 0.000 2.358 85 V HA -0.254 3.874 4.120 0.014 0.000 0.246 85 V C 2.494 178.758 176.094 0.284 0.000 1.047 85 V CA 1.716 64.170 62.300 0.257 0.000 1.035 85 V CB -0.404 31.647 31.823 0.380 0.000 0.658 85 V HN 0.303 nan 8.190 nan 0.000 0.452 86 M N -0.842 118.960 119.600 0.336 0.000 2.159 86 M HA -0.179 4.309 4.480 0.014 0.000 0.263 86 M C 2.156 178.612 176.300 0.260 0.000 1.063 86 M CA 1.869 57.385 55.300 0.359 0.000 1.110 86 M CB -0.474 32.345 32.600 0.365 0.000 1.374 86 M HN 0.279 nan 8.290 nan 0.000 0.411 87 L N -0.346 120.992 121.223 0.193 0.000 2.056 87 L HA -0.185 4.163 4.340 0.014 0.000 0.207 87 L C 2.586 179.517 176.870 0.102 0.000 1.078 87 L CA 0.904 55.829 54.840 0.141 0.000 0.749 87 L CB -0.673 41.449 42.059 0.105 0.000 0.901 87 L HN 0.251 nan 8.230 nan 0.000 0.433 88 E N 0.345 120.606 120.200 0.101 0.000 2.085 88 E HA -0.220 4.139 4.350 0.014 0.000 0.194 88 E C 2.287 178.918 176.600 0.051 0.000 0.994 88 E CA 1.422 57.863 56.400 0.068 0.000 0.801 88 E CB -0.296 29.452 29.700 0.080 0.000 0.743 88 E HN 0.478 nan 8.360 nan 0.000 0.453 89 A N 1.629 124.495 122.820 0.076 0.000 1.858 89 A HA -0.126 4.202 4.320 0.014 0.000 0.216 89 A C 2.476 180.049 177.584 -0.019 0.000 1.190 89 A CA 2.374 54.397 52.037 -0.024 0.000 0.617 89 A CB -0.788 18.134 19.000 -0.130 0.000 0.827 89 A HN 0.280 nan 8.150 nan 0.000 0.443 90 A N -0.307 122.556 122.820 0.072 0.000 1.892 90 A HA -0.249 4.080 4.320 0.014 0.000 0.218 90 A C 2.271 179.824 177.584 -0.052 0.000 1.188 90 A CA 2.055 54.164 52.037 0.121 0.000 0.631 90 A CB -0.606 18.531 19.000 0.228 0.000 0.822 90 A HN 0.579 nan 8.150 nan 0.000 0.447 91 R N -0.374 120.082 120.500 -0.073 0.000 2.103 91 R HA -0.143 4.206 4.340 0.014 0.000 0.242 91 R C 1.934 178.151 176.300 -0.137 0.000 1.142 91 R CA 2.023 58.037 56.100 -0.143 0.000 0.960 91 R CB -0.406 29.848 30.300 -0.078 0.000 0.858 91 R HN 0.586 nan 8.270 nan 0.000 0.439 92 I N 0.181 120.706 120.570 -0.076 0.000 2.353 92 I HA -0.231 3.947 4.170 0.014 0.000 0.248 92 I C 2.130 178.211 176.117 -0.060 0.000 1.119 92 I CA 0.964 62.229 61.300 -0.059 0.000 1.417 92 I CB -0.111 37.870 38.000 -0.031 0.000 1.078 92 I HN 0.175 nan 8.210 nan 0.000 0.421 93 I N 0.314 120.866 120.570 -0.030 0.000 2.286 93 I HA -0.256 3.922 4.170 0.014 0.000 0.248 93 I C 2.712 178.798 176.117 -0.052 0.000 1.115 93 I CA 1.222 62.543 61.300 0.035 0.000 1.392 93 I CB -0.402 37.733 38.000 0.225 0.000 1.065 93 I HN 0.106 nan 8.210 nan 0.000 0.418 94 R N 0.755 121.092 120.500 -0.272 0.000 2.094 94 R HA -0.232 4.116 4.340 0.014 0.000 0.239 94 R C 2.225 178.390 176.300 -0.225 0.000 1.137 94 R CA 1.976 57.794 56.100 -0.471 0.000 0.943 94 R CB -0.422 29.423 30.300 -0.759 0.000 0.850 94 R HN 0.445 nan 8.270 nan 0.000 0.433 95 E N -0.091 120.003 120.200 -0.177 0.000 2.118 95 E HA -0.183 4.175 4.350 0.014 0.000 0.195 95 E C 1.405 177.957 176.600 -0.080 0.000 0.992 95 E CA 1.106 57.439 56.400 -0.112 0.000 0.804 95 E CB 0.044 29.690 29.700 -0.089 0.000 0.741 95 E HN 0.268 nan 8.360 nan 0.000 0.458 96 R N 0.250 120.707 120.500 -0.073 0.000 2.466 96 R HA 0.184 4.532 4.340 0.014 0.000 0.279 96 R C 1.717 177.974 176.300 -0.072 0.000 0.976 96 R CA -0.308 55.754 56.100 -0.064 0.000 1.081 96 R CB 0.325 30.590 30.300 -0.058 0.000 1.215 96 R HN -0.047 nan 8.270 nan 0.000 0.546 97 R N 1.782 122.250 120.500 -0.054 0.000 2.080 97 R HA -0.149 4.199 4.340 0.014 0.000 0.236 97 R C 0.662 176.931 176.300 -0.052 0.000 1.137 97 R CA 1.912 57.996 56.100 -0.026 0.000 0.943 97 R CB -0.102 30.219 30.300 0.035 0.000 0.846 97 R HN 0.193 nan 8.270 nan 0.000 0.431 98 D N 0.337 120.711 120.400 -0.043 0.000 2.144 98 D HA -0.124 4.524 4.640 0.014 0.000 0.199 98 D C 1.643 177.908 176.300 -0.059 0.000 0.984 98 D CA 0.928 54.900 54.000 -0.046 0.000 0.834 98 D CB -0.430 40.349 40.800 -0.036 0.000 0.955 98 D HN 0.239 nan 8.370 nan 0.000 0.465 99 N N 0.660 119.322 118.700 -0.064 0.000 2.142 99 N HA -0.059 4.689 4.740 0.014 0.000 0.186 99 N C 2.112 177.565 175.510 -0.095 0.000 1.023 99 N CA 0.402 53.411 53.050 -0.067 0.000 0.852 99 N CB -0.250 38.202 38.487 -0.058 0.000 0.998 99 N HN 0.279 nan 8.380 nan 0.000 0.424 100 I N 1.051 121.534 120.570 -0.144 0.000 2.226 100 I HA -0.211 3.967 4.170 0.014 0.000 0.245 100 I C 2.274 178.261 176.117 -0.216 0.000 1.100 100 I CA 0.899 62.056 61.300 -0.239 0.000 1.374 100 I CB -0.262 37.481 38.000 -0.428 0.000 1.057 100 I HN 0.059 nan 8.210 nan 0.000 0.413 101 A N 0.492 123.216 122.820 -0.161 0.000 1.902 101 A HA -0.221 4.107 4.320 0.014 0.000 0.217 101 A C 2.388 179.929 177.584 -0.071 0.000 1.181 101 A CA 1.513 53.486 52.037 -0.107 0.000 0.623 101 A CB -0.445 18.515 19.000 -0.068 0.000 0.818 101 A HN 0.251 nan 8.150 nan 0.000 0.443 102 K N -0.628 119.735 120.400 -0.061 0.000 2.009 102 K HA -0.093 4.235 4.320 0.014 0.000 0.210 102 K C 1.975 178.551 176.600 -0.039 0.000 1.049 102 K CA 1.432 57.694 56.287 -0.042 0.000 0.929 102 K CB -0.405 32.072 32.500 -0.037 0.000 0.714 102 K HN 0.498 nan 8.250 nan 0.000 0.440 103 L N 1.071 122.264 121.223 -0.050 0.000 2.131 103 L HA -0.216 4.132 4.340 0.014 0.000 0.210 103 L C 2.332 179.187 176.870 -0.025 0.000 1.092 103 L CA 1.449 56.268 54.840 -0.035 0.000 0.759 103 L CB -0.257 41.777 42.059 -0.041 0.000 0.903 103 L HN 0.243 nan 8.230 nan 0.000 0.435 104 E N -0.274 119.900 120.200 -0.044 0.000 2.038 104 E HA -0.203 4.155 4.350 0.014 0.000 0.195 104 E C 2.050 178.645 176.600 -0.009 0.000 1.000 104 E CA 1.896 58.284 56.400 -0.021 0.000 0.803 104 E CB -0.274 29.399 29.700 -0.046 0.000 0.750 104 E HN 0.261 nan 8.360 nan 0.000 0.448 105 V N 0.877 120.780 119.914 -0.020 0.000 2.252 105 V HA -0.322 3.806 4.120 0.014 0.000 0.249 105 V C 2.437 178.528 176.094 -0.005 0.000 1.056 105 V CA 2.167 64.459 62.300 -0.013 0.000 1.022 105 V CB -0.550 31.265 31.823 -0.012 0.000 0.641 105 V HN 0.350 nan 8.190 nan 0.000 0.445 106 I N 0.106 120.673 120.570 -0.005 0.000 2.151 106 I HA -0.346 3.832 4.170 0.014 0.000 0.243 106 I C 2.383 178.506 176.117 0.010 0.000 1.080 106 I CA 2.492 63.791 61.300 -0.001 0.000 1.339 106 I CB -0.522 37.476 38.000 -0.003 0.000 1.039 106 I HN 0.445 nan 8.210 nan 0.000 0.409 107 N N 0.111 118.824 118.700 0.022 0.000 2.250 107 N HA -0.187 4.562 4.740 0.014 0.000 0.181 107 N C 1.854 177.398 175.510 0.056 0.000 1.017 107 N CA 0.834 53.910 53.050 0.044 0.000 0.866 107 N CB 0.069 38.590 38.487 0.056 0.000 0.985 107 N HN 0.313 nan 8.380 nan 0.000 0.429 108 N N -0.307 118.422 118.700 0.048 0.000 2.387 108 N HA -0.032 4.716 4.740 0.014 0.000 0.176 108 N C 1.136 176.664 175.510 0.031 0.000 1.022 108 N CA 1.521 54.609 53.050 0.064 0.000 0.883 108 N CB 0.526 39.048 38.487 0.059 0.000 1.019 108 N HN 0.376 nan 8.380 nan 0.000 0.435 109 G N 1.349 110.147 108.800 -0.003 0.000 2.213 109 G HA2 -0.269 3.699 3.960 0.014 0.000 0.226 109 G HA3 -0.269 3.699 3.960 0.014 0.000 0.226 109 G C 0.043 174.926 174.900 -0.028 0.000 0.992 109 G CA 0.468 45.548 45.100 -0.033 0.000 0.632 109 G HN 0.721 nan 8.290 nan 0.000 0.511 110 K N 1.285 121.667 120.400 -0.030 0.000 2.180 110 K HA 0.536 4.864 4.320 0.014 0.000 0.251 110 K C 0.842 177.432 176.600 -0.016 0.000 1.014 110 K CA 0.274 56.537 56.287 -0.040 0.000 0.913 110 K CB 0.318 32.759 32.500 -0.099 0.000 1.008 110 K HN 0.482 nan 8.250 nan 0.000 0.490 111 T N -0.412 114.142 114.554 -0.001 0.000 2.900 111 T HA 0.081 4.439 4.350 0.014 0.000 0.307 111 T C 1.398 176.109 174.700 0.018 0.000 1.065 111 T CA -0.436 61.674 62.100 0.016 0.000 1.105 111 T CB 0.159 69.044 68.868 0.028 0.000 0.979 111 T HN 0.556 nan 8.240 nan 0.000 0.544 112 I N 1.023 121.604 120.570 0.019 0.000 2.315 112 I HA -0.039 4.139 4.170 0.014 0.000 0.248 112 I C 2.635 178.776 176.117 0.041 0.000 1.117 112 I CA 1.059 62.368 61.300 0.016 0.000 1.404 112 I CB -1.951 36.052 38.000 0.004 0.000 1.071 112 I HN 0.699 nan 8.210 nan 0.000 0.419 113 T N 0.828 115.418 114.554 0.060 0.000 2.653 113 T HA -0.249 4.109 4.350 0.014 0.000 0.268 113 T C 1.811 176.643 174.700 0.220 0.000 1.035 113 T CA 2.243 64.412 62.100 0.115 0.000 1.154 113 T CB -0.400 68.535 68.868 0.111 0.000 0.862 113 T HN 0.536 nan 8.240 nan 0.000 0.441 114 E N 0.699 120.996 120.200 0.161 0.000 2.072 114 E HA 0.020 4.378 4.350 0.014 0.000 0.190 114 E C 2.643 179.346 176.600 0.172 0.000 0.982 114 E CA 0.819 57.327 56.400 0.180 0.000 0.803 114 E CB -0.229 29.502 29.700 0.052 0.000 0.755 114 E HN 0.482 nan 8.360 nan 0.000 0.453 115 A N 1.548 124.413 122.820 0.075 0.000 1.978 115 A HA -0.253 4.076 4.320 0.014 0.000 0.220 115 A C 1.884 179.494 177.584 0.044 0.000 1.170 115 A CA 1.499 53.557 52.037 0.036 0.000 0.636 115 A CB -0.435 18.561 19.000 -0.007 0.000 0.810 115 A HN 0.186 nan 8.150 nan 0.000 0.448 116 E N -1.339 118.878 120.200 0.029 0.000 2.110 116 E HA -0.212 4.146 4.350 0.014 0.000 0.193 116 E C 1.754 178.321 176.600 -0.054 0.000 0.988 116 E CA 1.524 57.901 56.400 -0.038 0.000 0.804 116 E CB -0.329 29.305 29.700 -0.111 0.000 0.745 116 E HN 0.836 nan 8.360 nan 0.000 0.458 117 Y N 1.430 121.744 120.300 0.023 0.000 2.181 117 Y HA -0.203 4.355 4.550 0.013 0.000 0.288 117 Y C 2.092 178.003 175.900 0.018 0.000 1.146 117 Y CA 1.188 59.298 58.100 0.017 0.000 1.164 117 Y CB -0.181 38.292 38.460 0.022 0.000 0.982 117 Y HN 0.005 nan 8.280 nan 0.000 0.515 118 D N 0.003 120.524 120.400 0.201 0.000 2.104 118 D HA -0.175 4.473 4.640 0.014 0.000 0.194 118 D C 2.050 178.419 176.300 0.116 0.000 0.994 118 D CA 1.379 55.467 54.000 0.148 0.000 0.830 118 D CB -0.283 40.604 40.800 0.145 0.000 0.959 118 D HN 0.188 nan 8.370 nan 0.000 0.452 119 I N 1.116 121.743 120.570 0.096 0.000 2.315 119 I HA -0.152 4.026 4.170 0.014 0.000 0.248 119 I C 1.678 177.874 176.117 0.131 0.000 1.117 119 I CA 1.010 62.383 61.300 0.122 0.000 1.404 119 I CB -1.004 36.990 38.000 -0.009 0.000 1.071 119 I HN -0.075 nan 8.210 nan 0.000 0.419 120 D N 1.321 121.729 120.400 0.013 0.000 2.117 120 D HA -0.115 4.533 4.640 0.014 0.000 0.197 120 D C 2.299 178.265 176.300 -0.556 0.000 0.987 120 D CA 1.651 55.464 54.000 -0.311 0.000 0.829 120 D CB -0.013 40.695 40.800 -0.152 0.000 0.961 120 D HN 0.292 nan 8.370 nan 0.000 0.460 121 A N 0.736 123.456 122.820 -0.167 0.000 1.933 121 A HA -0.033 4.295 4.320 0.014 0.000 0.218 121 A C 2.275 179.899 177.584 0.068 0.000 1.175 121 A CA 2.097 54.111 52.037 -0.037 0.000 0.628 121 A CB -0.627 18.451 19.000 0.130 0.000 0.814 121 A HN 0.235 nan 8.150 nan 0.000 0.444 122 A N 0.132 123.014 122.820 0.103 0.000 1.877 122 A HA -0.154 4.175 4.320 0.014 0.000 0.216 122 A C 2.185 179.920 177.584 0.252 0.000 1.186 122 A CA 1.539 53.705 52.037 0.215 0.000 0.620 122 A CB -1.063 18.136 19.000 0.332 0.000 0.822 122 A HN 1.032 nan 8.150 nan 0.000 0.443 123 W N -0.343 121.090 121.300 0.221 0.000 2.418 123 W HA -0.096 4.572 4.660 0.013 0.000 0.292 123 W C 1.530 178.150 176.519 0.169 0.000 1.213 123 W CA 0.948 58.395 57.345 0.170 0.000 1.283 123 W CB -0.754 28.781 29.460 0.126 0.000 1.119 123 W HN 0.358 nan 8.180 nan 0.000 0.542 124 Q N 0.821 120.422 119.800 -0.331 0.000 2.124 124 Q HA -0.188 4.160 4.340 0.014 0.000 0.202 124 Q C 2.537 178.578 176.000 0.069 0.000 0.977 124 Q CA 2.134 57.789 55.803 -0.246 0.000 0.850 124 Q CB -0.688 27.724 28.738 -0.545 0.000 0.901 124 Q HN 0.414 nan 8.270 nan 0.000 0.429 125 C N 0.539 119.917 119.300 0.131 0.000 2.453 125 C HA -0.099 4.369 4.460 0.014 0.000 0.277 125 C C 2.642 177.858 174.990 0.375 0.000 1.262 125 C CA 0.320 59.471 59.018 0.223 0.000 1.718 125 C CB -0.997 26.920 27.740 0.295 0.000 2.031 125 C HN 0.443 nan 8.230 nan 0.000 0.480 126 I N 0.674 121.467 120.570 0.372 0.000 2.208 126 I HA -0.205 3.973 4.170 0.014 0.000 0.245 126 I C 2.641 178.973 176.117 0.358 0.000 1.097 126 I CA 2.225 63.761 61.300 0.394 0.000 1.363 126 I CB -0.688 37.534 38.000 0.370 0.000 1.051 126 I HN 0.495 nan 8.210 nan 0.000 0.413 127 E N 0.230 120.637 120.200 0.346 0.000 2.106 127 E HA -0.272 4.086 4.350 0.014 0.000 0.192 127 E C 2.199 178.926 176.600 0.213 0.000 0.984 127 E CA 1.033 57.608 56.400 0.292 0.000 0.806 127 E CB -0.141 29.787 29.700 0.378 0.000 0.750 127 E HN 0.484 nan 8.360 nan 0.000 0.458 128 Y N -0.473 119.860 120.300 0.055 0.000 2.145 128 Y HA -0.285 4.271 4.550 0.010 0.000 0.286 128 Y C 1.541 177.333 175.900 -0.180 0.000 1.145 128 Y CA 1.931 59.962 58.100 -0.115 0.000 1.148 128 Y CB -0.201 38.104 38.460 -0.259 0.000 0.981 128 Y HN 0.130 nan 8.280 nan 0.000 0.507 129 Y N -0.657 119.720 120.300 0.128 0.000 2.395 129 Y HA 0.030 4.586 4.550 0.009 0.000 0.293 129 Y C 2.515 178.432 175.900 0.028 0.000 1.123 129 Y CA 0.677 58.806 58.100 0.048 0.000 1.227 129 Y CB -0.941 37.597 38.460 0.130 0.000 1.012 129 Y HN 0.225 nan 8.280 nan 0.000 0.552 130 A N 0.314 123.259 122.820 0.208 0.000 1.873 130 A HA -0.212 4.116 4.320 0.014 0.000 0.218 130 A C 2.626 180.238 177.584 0.048 0.000 1.193 130 A CA 2.084 54.210 52.037 0.148 0.000 0.629 130 A CB -1.532 17.570 19.000 0.170 0.000 0.826 130 A HN 0.464 nan 8.150 nan 0.000 0.447 131 G N -0.736 108.051 108.800 -0.021 0.000 2.469 131 G HA2 -0.139 3.829 3.960 0.014 0.000 0.220 131 G HA3 -0.139 3.829 3.960 0.014 0.000 0.220 131 G C 1.331 176.148 174.900 -0.139 0.000 1.136 131 G CA 1.308 46.352 45.100 -0.094 0.000 0.759 131 G HN 0.378 nan 8.290 nan 0.000 0.562 132 L N 1.000 122.109 121.223 -0.190 0.000 2.240 132 L HA 0.288 4.636 4.340 0.014 0.000 0.211 132 L C 3.141 179.996 176.870 -0.025 0.000 1.106 132 L CA 1.095 55.855 54.840 -0.133 0.000 0.793 132 L CB -0.668 41.310 42.059 -0.135 0.000 0.927 132 L HN 0.264 nan 8.230 nan 0.000 0.446 133 A N 0.788 123.615 122.820 0.012 0.000 1.873 133 A HA -0.153 4.176 4.320 0.014 0.000 0.218 133 A C -0.201 177.372 177.584 -0.018 0.000 1.193 133 A CA 1.965 54.010 52.037 0.014 0.000 0.629 133 A CB -1.970 17.043 19.000 0.020 0.000 0.826 133 A HN 0.340 nan 8.150 nan 0.000 0.447 134 P HA 0.008 nan 4.420 nan 0.000 0.234 134 P C 0.972 178.256 177.300 -0.027 0.000 1.167 134 P CA 1.223 64.304 63.100 -0.032 0.000 0.763 134 P CB -0.009 31.673 31.700 -0.029 0.000 0.835 135 T N -1.096 113.443 114.554 -0.024 0.000 3.037 135 T HA 0.127 4.485 4.350 0.014 0.000 0.251 135 T C 0.512 175.208 174.700 -0.007 0.000 1.079 135 T CA -0.153 61.935 62.100 -0.021 0.000 1.067 135 T CB -0.286 68.560 68.868 -0.035 0.000 0.948 135 T HN -0.135 nan 8.240 nan 0.000 0.496 136 L N 3.599 124.822 121.223 0.001 0.000 2.559 136 L HA 0.239 4.587 4.340 0.014 0.000 0.274 136 L C 0.636 177.513 176.870 0.013 0.000 1.205 136 L CA 0.466 55.314 54.840 0.014 0.000 0.907 136 L CB -0.397 41.673 42.059 0.017 0.000 1.153 136 L HN 0.308 nan 8.230 nan 0.000 0.490 137 S N 1.025 116.739 115.700 0.023 0.000 2.615 137 S HA 0.867 5.345 4.470 0.014 0.000 0.268 137 S C -0.334 174.292 174.600 0.044 0.000 1.146 137 S CA -0.407 57.811 58.200 0.030 0.000 0.818 137 S CB 1.102 64.316 63.200 0.023 0.000 1.111 137 S HN 0.744 nan 8.310 nan 0.000 0.465 138 G N -0.343 108.496 108.800 0.064 0.000 2.857 138 G HA2 0.679 4.647 3.960 0.014 0.000 0.217 138 G HA3 0.679 4.647 3.960 0.014 0.000 0.217 138 G C -1.087 173.869 174.900 0.093 0.000 1.357 138 G CA -0.745 44.403 45.100 0.081 0.000 1.033 138 G HN 0.770 nan 8.290 nan 0.000 0.571 139 Q N -1.335 118.537 119.800 0.120 0.000 2.445 139 Q HA 0.384 4.732 4.340 0.014 0.000 0.281 139 Q C -1.385 174.749 176.000 0.222 0.000 1.101 139 Q CA -0.810 55.072 55.803 0.132 0.000 0.833 139 Q CB 2.555 31.347 28.738 0.089 0.000 1.416 139 Q HN 0.621 nan 8.270 nan 0.000 0.451 140 H N 1.005 120.142 119.070 0.111 0.000 2.744 140 H HA 0.510 5.071 4.556 0.008 0.000 0.339 140 H C -1.726 173.675 175.328 0.121 0.000 1.004 140 H CA -0.453 55.689 56.048 0.156 0.000 1.257 140 H CB 0.577 30.398 29.762 0.098 0.000 1.552 140 H HN 0.555 nan 8.280 nan 0.000 0.522 141 I N 4.201 124.648 120.570 -0.204 0.000 2.545 141 I HA 0.157 4.335 4.170 0.014 0.000 0.292 141 I C -0.295 175.737 176.117 -0.142 0.000 1.040 141 I CA -0.706 60.537 61.300 -0.096 0.000 1.068 141 I CB 2.537 40.523 38.000 -0.024 0.000 1.251 141 I HN 0.467 nan 8.210 nan 0.000 0.424 142 Q N 5.515 125.296 119.800 -0.032 0.000 2.279 142 Q HA 0.543 4.891 4.340 0.014 0.000 0.256 142 Q C -1.014 175.003 176.000 0.028 0.000 0.937 142 Q CA -0.234 55.583 55.803 0.024 0.000 0.933 142 Q CB 1.448 30.223 28.738 0.061 0.000 1.189 142 Q HN 0.463 nan 8.270 nan 0.000 0.417 143 L N 3.385 124.634 121.223 0.044 0.000 2.365 143 L HA 0.553 4.901 4.340 0.014 0.000 0.267 143 L C -2.061 174.825 176.870 0.027 0.000 1.033 143 L CA -2.540 52.313 54.840 0.021 0.000 0.802 143 L CB 0.587 42.648 42.059 0.003 0.000 1.267 143 L HN 0.408 nan 8.230 nan 0.000 0.457 144 P HA 0.088 nan 4.420 nan 0.000 0.265 144 P C 0.385 177.695 177.300 0.016 0.000 1.193 144 P CA 0.497 63.604 63.100 0.012 0.000 0.765 144 P CB 0.457 32.158 31.700 0.002 0.000 0.823 145 G N 2.332 111.144 108.800 0.019 0.000 2.198 145 G HA2 -0.025 3.943 3.960 0.014 0.000 0.257 145 G HA3 -0.025 3.943 3.960 0.014 0.000 0.257 145 G C 0.887 175.808 174.900 0.035 0.000 1.042 145 G CA 0.349 45.461 45.100 0.021 0.000 0.791 145 G HN 1.060 nan 8.290 nan 0.000 0.502 146 G N -1.608 107.223 108.800 0.051 0.000 2.267 146 G HA2 0.131 4.099 3.960 0.014 0.000 0.257 146 G HA3 0.131 4.099 3.960 0.014 0.000 0.257 146 G C 1.137 176.113 174.900 0.126 0.000 0.998 146 G CA 1.306 46.454 45.100 0.080 0.000 0.620 146 G HN 2.350 nan 8.290 nan 0.000 0.529 147 A N -0.049 122.825 122.820 0.090 0.000 2.346 147 A HA 0.788 5.116 4.320 0.014 0.000 0.252 147 A C -0.022 177.659 177.584 0.161 0.000 1.089 147 A CA 0.852 52.937 52.037 0.079 0.000 0.797 147 A CB 0.196 19.192 19.000 -0.005 0.000 1.047 147 A HN 1.803 nan 8.150 nan 0.000 0.494 148 F N -2.222 117.713 119.950 -0.025 0.000 2.631 148 F HA 0.807 5.340 4.527 0.010 0.000 0.308 148 F C -0.277 175.471 175.800 -0.086 0.000 1.097 148 F CA -0.771 57.178 58.000 -0.086 0.000 0.952 148 F CB 1.141 40.076 39.000 -0.109 0.000 1.307 148 F HN 0.779 nan 8.300 nan 0.000 0.450 149 A N 1.673 124.451 122.820 -0.070 0.000 2.350 149 A HA 0.913 5.241 4.320 0.014 0.000 0.318 149 A C -1.957 175.666 177.584 0.065 0.000 1.132 149 A CA -0.771 51.182 52.037 -0.140 0.000 0.811 149 A CB 1.319 20.233 19.000 -0.142 0.000 1.313 149 A HN 1.365 nan 8.150 nan 0.000 0.454 150 Y N -1.454 118.845 120.300 -0.002 0.000 2.534 150 Y HA 0.730 5.285 4.550 0.008 0.000 0.345 150 Y C -0.247 175.675 175.900 0.038 0.000 1.031 150 Y CA -0.686 57.462 58.100 0.080 0.000 1.022 150 Y CB 1.109 39.691 38.460 0.203 0.000 1.292 150 Y HN 0.720 nan 8.280 nan 0.000 0.459 151 T N 0.592 115.253 114.554 0.179 0.000 2.824 151 T HA 0.668 5.026 4.350 0.014 0.000 0.280 151 T C -0.627 174.186 174.700 0.188 0.000 0.995 151 T CA -1.078 61.077 62.100 0.091 0.000 1.009 151 T CB 1.313 70.207 68.868 0.044 0.000 0.955 151 T HN 0.803 nan 8.240 nan 0.000 0.452 152 R N 1.638 122.227 120.500 0.148 0.000 2.294 152 R HA 0.416 4.764 4.340 0.014 0.000 0.319 152 R C 0.109 176.458 176.300 0.082 0.000 0.984 152 R CA -0.831 55.358 56.100 0.149 0.000 0.861 152 R CB 1.486 31.880 30.300 0.156 0.000 1.104 152 R HN 0.602 nan 8.270 nan 0.000 0.451 153 R N 3.033 123.574 120.500 0.068 0.000 2.248 153 R HA 0.066 4.415 4.340 0.014 0.000 0.337 153 R C -0.624 175.705 176.300 0.048 0.000 1.106 153 R CA 0.084 56.213 56.100 0.048 0.000 0.959 153 R CB 0.449 30.774 30.300 0.042 0.000 1.075 153 R HN 0.609 nan 8.270 nan 0.000 0.480 154 E N 4.934 125.163 120.200 0.050 0.000 2.227 154 E HA 0.372 4.730 4.350 0.014 0.000 0.268 154 E C -2.300 174.343 176.600 0.073 0.000 0.990 154 E CA -2.336 54.101 56.400 0.061 0.000 0.856 154 E CB 1.539 31.277 29.700 0.064 0.000 1.159 154 E HN 0.469 nan 8.360 nan 0.000 0.401 155 P HA 0.025 nan 4.420 nan 0.000 0.275 155 P C 0.127 177.480 177.300 0.088 0.000 1.266 155 P CA -0.306 62.883 63.100 0.150 0.000 0.793 155 P CB 0.706 32.593 31.700 0.312 0.000 1.074 156 L N -0.686 120.543 121.223 0.010 0.000 2.200 156 L HA 0.336 4.684 4.340 0.014 0.000 0.200 156 L C 1.689 178.441 176.870 -0.197 0.000 1.072 156 L CA 1.999 56.775 54.840 -0.107 0.000 0.787 156 L CB -1.677 40.274 42.059 -0.181 0.000 0.957 156 L HN 0.787 nan 8.230 nan 0.000 0.459 157 G N -1.495 107.059 108.800 -0.409 0.000 2.249 157 G HA2 -0.033 3.935 3.960 0.014 0.000 0.089 157 G HA3 -0.033 3.935 3.960 0.014 0.000 0.089 157 G C -1.231 173.282 174.900 -0.644 0.000 1.206 157 G CA -0.247 44.298 45.100 -0.925 0.000 1.190 157 G HN -0.155 nan 8.290 nan 0.000 0.454 158 V N 1.102 120.796 119.914 -0.367 0.000 2.406 158 V HA 0.480 4.608 4.120 0.014 0.000 0.272 158 V C 0.221 176.268 176.094 -0.079 0.000 1.043 158 V CA -0.396 61.798 62.300 -0.177 0.000 0.915 158 V CB 0.556 32.300 31.823 -0.132 0.000 0.988 158 V HN 0.791 nan 8.190 nan 0.000 0.466 159 C N 4.854 124.149 119.300 -0.009 0.000 2.355 159 C HA 0.824 5.292 4.460 0.014 0.000 0.332 159 C C 0.724 175.768 174.990 0.091 0.000 1.255 159 C CA -0.778 58.282 59.018 0.069 0.000 1.792 159 C CB 0.667 28.517 27.740 0.183 0.000 2.300 159 C HN 0.960 nan 8.230 nan 0.000 0.515 160 A N 2.290 125.168 122.820 0.098 0.000 2.304 160 A HA 0.796 5.124 4.320 0.014 0.000 0.323 160 A C 0.114 177.794 177.584 0.161 0.000 1.195 160 A CA -0.188 51.917 52.037 0.113 0.000 0.826 160 A CB 0.583 19.630 19.000 0.078 0.000 1.184 160 A HN 1.156 nan 8.150 nan 0.000 0.496 161 G N 1.230 110.153 108.800 0.205 0.000 2.470 161 G HA2 0.569 4.537 3.960 0.014 0.000 0.320 161 G HA3 0.569 4.537 3.960 0.014 0.000 0.320 161 G C -0.856 174.167 174.900 0.205 0.000 1.245 161 G CA -0.419 44.799 45.100 0.196 0.000 0.935 161 G HN 0.644 nan 8.290 nan 0.000 0.476 162 I N 2.990 123.664 120.570 0.173 0.000 2.328 162 I HA 0.301 4.479 4.170 0.014 0.000 0.287 162 I C -0.047 176.082 176.117 0.021 0.000 1.012 162 I CA -0.391 61.011 61.300 0.170 0.000 1.195 162 I CB 1.265 39.451 38.000 0.311 0.000 1.350 162 I HN 0.133 nan 8.210 nan 0.000 0.464 163 L N 5.197 126.443 121.223 0.038 0.000 2.358 163 L HA 0.823 5.171 4.340 0.014 0.000 0.268 163 L C 0.429 177.259 176.870 -0.067 0.000 1.032 163 L CA -0.786 54.029 54.840 -0.041 0.000 0.805 163 L CB 1.295 43.355 42.059 0.003 0.000 1.253 163 L HN 0.557 nan 8.230 nan 0.000 0.452 164 A N 0.588 123.330 122.820 -0.131 0.000 2.256 164 A HA 0.393 4.721 4.320 0.014 0.000 0.318 164 A C 0.264 177.807 177.584 -0.068 0.000 1.103 164 A CA -0.661 51.263 52.037 -0.189 0.000 0.860 164 A CB 0.560 19.349 19.000 -0.353 0.000 1.182 164 A HN 0.973 nan 8.150 nan 0.000 0.501 165 W N 0.695 122.038 121.300 0.071 0.000 3.278 165 W HA 0.056 4.725 4.660 0.016 0.000 0.308 165 W C 0.532 177.093 176.519 0.070 0.000 1.253 165 W CA 0.500 57.891 57.345 0.077 0.000 1.759 165 W CB -0.465 29.046 29.460 0.084 0.000 1.093 165 W HN 0.833 nan 8.180 nan 0.000 0.648 166 N N 0.971 119.562 118.700 -0.181 0.000 2.416 166 N HA -0.149 4.599 4.740 0.014 0.000 0.177 166 N C -0.358 175.034 175.510 -0.197 0.000 1.036 166 N CA 0.660 53.641 53.050 -0.116 0.000 0.901 166 N CB -0.954 37.355 38.487 -0.298 0.000 0.976 166 N HN 0.174 nan 8.380 nan 0.000 0.444 167 Y N -0.473 119.771 120.300 -0.094 0.000 2.512 167 Y HA 0.397 4.957 4.550 0.016 0.000 0.326 167 Y C -1.885 173.955 175.900 -0.100 0.000 1.008 167 Y CA -1.819 56.209 58.100 -0.121 0.000 1.139 167 Y CB 1.756 40.062 38.460 -0.258 0.000 1.137 167 Y HN -0.057 nan 8.280 nan 0.000 0.630 168 P HA -0.244 nan 4.420 nan 0.000 0.213 168 P C 1.725 179.069 177.300 0.072 0.000 1.170 168 P CA 1.596 64.750 63.100 0.089 0.000 0.902 168 P CB 0.169 31.953 31.700 0.140 0.000 0.789 169 F N -0.998 118.935 119.950 -0.028 0.000 2.163 169 F HA -0.053 4.482 4.527 0.014 0.000 0.297 169 F C 2.484 178.226 175.800 -0.097 0.000 1.094 169 F CA 1.297 59.274 58.000 -0.039 0.000 1.290 169 F CB -0.572 38.423 39.000 -0.009 0.000 1.017 169 F HN -0.249 nan 8.300 nan 0.000 0.483 170 M N -0.154 119.456 119.600 0.017 0.000 2.086 170 M HA -0.200 4.288 4.480 0.014 0.000 0.261 170 M C 2.281 178.260 176.300 -0.536 0.000 1.067 170 M CA 1.745 56.884 55.300 -0.268 0.000 1.116 170 M CB -0.456 31.934 32.600 -0.350 0.000 1.348 170 M HN 0.350 nan 8.290 nan 0.000 0.407 171 I N 0.260 120.586 120.570 -0.406 0.000 2.315 171 I HA -0.202 3.977 4.170 0.014 0.000 0.248 171 I C 2.286 178.259 176.117 -0.240 0.000 1.117 171 I CA 1.379 62.493 61.300 -0.311 0.000 1.404 171 I CB -0.426 37.457 38.000 -0.196 0.000 1.071 171 I HN 0.371 nan 8.210 nan 0.000 0.419 172 A N 1.125 123.732 122.820 -0.356 0.000 1.892 172 A HA -0.256 4.072 4.320 0.014 0.000 0.218 172 A C 2.507 179.841 177.584 -0.417 0.000 1.188 172 A CA 2.162 53.832 52.037 -0.611 0.000 0.631 172 A CB -1.033 17.451 19.000 -0.859 0.000 0.822 172 A HN 0.564 nan 8.150 nan 0.000 0.447 173 A N -1.573 121.063 122.820 -0.308 0.000 1.877 173 A HA -0.137 4.191 4.320 0.014 0.000 0.216 173 A C 1.913 179.600 177.584 0.171 0.000 1.186 173 A CA 1.565 53.558 52.037 -0.073 0.000 0.620 173 A CB -0.925 18.041 19.000 -0.058 0.000 0.822 173 A HN 0.716 nan 8.150 nan 0.000 0.443 174 W N 0.494 121.746 121.300 -0.081 0.000 2.364 174 W HA -0.087 4.586 4.660 0.023 0.000 0.281 174 W C 2.095 178.564 176.519 -0.083 0.000 1.219 174 W CA 1.399 58.722 57.345 -0.035 0.000 1.220 174 W CB -0.351 29.100 29.460 -0.015 0.000 1.127 174 W HN 0.397 nan 8.180 nan 0.000 0.556 175 K N -1.616 118.837 120.400 0.090 0.000 2.211 175 K HA -0.017 4.311 4.320 0.014 0.000 0.201 175 K C 1.994 178.499 176.600 -0.157 0.000 1.052 175 K CA 1.069 57.350 56.287 -0.010 0.000 0.973 175 K CB -0.539 31.985 32.500 0.040 0.000 0.766 175 K HN 0.006 nan 8.250 nan 0.000 0.466 176 C N 1.064 120.294 119.300 -0.117 0.000 2.440 176 C HA -0.003 4.465 4.460 0.014 0.000 0.278 176 C C 2.883 177.769 174.990 -0.175 0.000 1.295 176 C CA 0.887 59.828 59.018 -0.128 0.000 1.738 176 C CB -0.665 27.072 27.740 -0.005 0.000 1.987 176 C HN 0.536 nan 8.230 nan 0.000 0.492 177 A N 2.123 124.899 122.820 -0.074 0.000 1.845 177 A HA -0.091 4.237 4.320 0.014 0.000 0.215 177 A C 0.425 177.834 177.584 -0.292 0.000 1.195 177 A CA 2.089 54.124 52.037 -0.004 0.000 0.616 177 A CB -1.927 17.221 19.000 0.246 0.000 0.832 177 A HN 0.491 nan 8.150 nan 0.000 0.443 178 P HA -0.112 nan 4.420 nan 0.000 0.217 178 P C 1.610 178.501 177.300 -0.681 0.000 1.150 178 P CA 1.973 64.481 63.100 -0.987 0.000 0.832 178 P CB -0.197 30.843 31.700 -1.100 0.000 0.787 179 A N -0.173 122.117 122.820 -0.883 0.000 1.877 179 A HA -0.166 4.162 4.320 0.014 0.000 0.216 179 A C 2.269 179.780 177.584 -0.121 0.000 1.186 179 A CA 1.569 53.273 52.037 -0.555 0.000 0.620 179 A CB -1.628 17.111 19.000 -0.435 0.000 0.822 179 A HN 0.086 nan 8.150 nan 0.000 0.443 180 L N -0.421 120.740 121.223 -0.104 0.000 2.027 180 L HA -0.083 4.265 4.340 0.014 0.000 0.206 180 L C 3.011 180.088 176.870 0.345 0.000 1.074 180 L CA 1.909 56.834 54.840 0.142 0.000 0.745 180 L CB -0.925 41.070 42.059 -0.106 0.000 0.898 180 L HN 0.393 nan 8.230 nan 0.000 0.433 181 A N -1.672 121.247 122.820 0.164 0.000 1.948 181 A HA -0.283 4.045 4.320 0.014 0.000 0.220 181 A C 2.274 179.915 177.584 0.094 0.000 1.177 181 A CA 2.078 54.206 52.037 0.152 0.000 0.636 181 A CB -1.363 17.734 19.000 0.162 0.000 0.815 181 A HN 0.572 nan 8.150 nan 0.000 0.449 182 C N -1.344 118.008 119.300 0.087 0.000 2.576 182 C HA 0.422 4.890 4.460 0.014 0.000 0.267 182 C C 1.871 176.927 174.990 0.111 0.000 1.364 182 C CA 0.350 59.423 59.018 0.090 0.000 1.723 182 C CB -1.294 26.515 27.740 0.115 0.000 1.778 182 C HN 1.171 nan 8.230 nan 0.000 0.572 183 G N 1.683 110.585 108.800 0.169 0.000 2.142 183 G HA2 -0.187 3.782 3.960 0.014 0.000 0.225 183 G HA3 -0.187 3.782 3.960 0.014 0.000 0.225 183 G C -0.290 174.889 174.900 0.465 0.000 1.015 183 G CA -0.270 44.935 45.100 0.175 0.000 0.716 183 G HN 0.545 nan 8.290 nan 0.000 0.508 184 N N 0.085 119.027 118.700 0.404 0.000 2.476 184 N HA 0.713 5.461 4.740 0.014 0.000 0.276 184 N C 0.405 176.066 175.510 0.251 0.000 1.204 184 N CA 0.308 53.541 53.050 0.305 0.000 0.974 184 N CB 1.637 40.206 38.487 0.137 0.000 1.204 184 N HN 0.587 nan 8.380 nan 0.000 0.543 185 A N 0.287 123.184 122.820 0.128 0.000 2.281 185 A HA 0.697 5.026 4.320 0.014 0.000 0.329 185 A C -0.497 177.079 177.584 -0.014 0.000 1.122 185 A CA -0.495 51.554 52.037 0.020 0.000 0.850 185 A CB 0.870 19.908 19.000 0.062 0.000 1.207 185 A HN 0.362 nan 8.150 nan 0.000 0.495 186 V N 0.500 120.403 119.914 -0.020 0.000 2.760 186 V HA 0.503 4.632 4.120 0.014 0.000 0.309 186 V C -0.902 175.232 176.094 0.067 0.000 1.077 186 V CA -0.476 61.850 62.300 0.044 0.000 0.910 186 V CB 1.946 33.815 31.823 0.076 0.000 1.008 186 V HN 0.669 nan 8.190 nan 0.000 0.424 187 V N 5.456 125.416 119.914 0.076 0.000 2.407 187 V HA 0.606 4.735 4.120 0.014 0.000 0.291 187 V C -0.652 175.527 176.094 0.142 0.000 1.018 187 V CA -0.499 61.823 62.300 0.037 0.000 0.842 187 V CB 1.158 32.963 31.823 -0.029 0.000 0.996 187 V HN 0.775 nan 8.190 nan 0.000 0.426 188 F N 2.028 122.027 119.950 0.081 0.000 2.561 188 F HA 0.793 5.329 4.527 0.014 0.000 0.321 188 F C -0.501 175.358 175.800 0.099 0.000 1.065 188 F CA -1.413 56.637 58.000 0.082 0.000 0.934 188 F CB 1.925 40.969 39.000 0.073 0.000 1.215 188 F HN 0.323 nan 8.300 nan 0.000 0.471 189 K N 3.576 124.186 120.400 0.348 0.000 2.521 189 K HA 0.483 4.811 4.320 0.014 0.000 0.248 189 K C -2.948 173.825 176.600 0.290 0.000 0.978 189 K CA -2.060 54.374 56.287 0.245 0.000 0.947 189 K CB 1.370 33.977 32.500 0.178 0.000 1.165 189 K HN 0.372 nan 8.250 nan 0.000 0.445 190 P HA -0.083 nan 4.420 nan 0.000 0.268 190 P C -0.474 176.949 177.300 0.205 0.000 1.208 190 P CA -0.127 63.131 63.100 0.263 0.000 0.777 190 P CB 0.771 32.627 31.700 0.260 0.000 0.875 191 S N 3.379 119.200 115.700 0.202 0.000 2.558 191 S HA 0.031 4.509 4.470 0.014 0.000 0.293 191 S C -1.129 173.587 174.600 0.194 0.000 1.292 191 S CA -0.817 57.520 58.200 0.228 0.000 1.063 191 S CB -0.403 63.002 63.200 0.343 0.000 0.831 191 S HN 0.333 nan 8.310 nan 0.000 0.499 192 P HA -0.079 nan 4.420 nan 0.000 0.228 192 P C 1.126 178.488 177.300 0.104 0.000 1.151 192 P CA 1.141 64.314 63.100 0.122 0.000 0.770 192 P CB 0.018 31.781 31.700 0.105 0.000 0.786 193 M N -0.587 119.083 119.600 0.116 0.000 2.447 193 M HA 0.011 4.500 4.480 0.014 0.000 0.264 193 M C 0.488 176.855 176.300 0.112 0.000 1.095 193 M CA 1.411 56.763 55.300 0.087 0.000 1.125 193 M CB -0.329 32.265 32.600 -0.010 0.000 1.389 193 M HN -0.008 nan 8.290 nan 0.000 0.459 194 T N -2.638 112.009 114.554 0.156 0.000 3.658 194 T HA 0.312 4.670 4.350 0.014 0.000 0.245 194 T C -2.377 172.415 174.700 0.153 0.000 1.292 194 T CA -1.174 61.020 62.100 0.158 0.000 1.598 194 T CB 0.470 69.463 68.868 0.209 0.000 0.861 194 T HN 0.019 nan 8.240 nan 0.000 0.663 195 P HA 0.103 nan 4.420 nan 0.000 0.245 195 P C 1.552 178.924 177.300 0.120 0.000 1.203 195 P CA 0.082 63.259 63.100 0.127 0.000 0.792 195 P CB 0.381 32.138 31.700 0.095 0.000 0.997 196 V N 0.385 120.361 119.914 0.103 0.000 2.500 196 V HA -0.081 4.047 4.120 0.014 0.000 0.243 196 V C 2.301 178.462 176.094 0.112 0.000 1.039 196 V CA 2.608 64.958 62.300 0.084 0.000 1.053 196 V CB -1.656 30.197 31.823 0.051 0.000 0.695 196 V HN 0.175 nan 8.190 nan 0.000 0.463 197 T N -2.043 112.599 114.554 0.148 0.000 2.995 197 T HA 0.059 4.417 4.350 0.014 0.000 0.269 197 T C 2.051 176.942 174.700 0.319 0.000 1.091 197 T CA 1.216 63.443 62.100 0.213 0.000 1.128 197 T CB -0.963 68.040 68.868 0.226 0.000 0.891 197 T HN 0.677 nan 8.240 nan 0.000 0.492 198 G N 1.361 110.330 108.800 0.282 0.000 2.469 198 G HA2 -0.202 3.766 3.960 0.014 0.000 0.220 198 G HA3 -0.202 3.766 3.960 0.014 0.000 0.220 198 G C 1.627 176.708 174.900 0.300 0.000 1.136 198 G CA 1.063 46.380 45.100 0.362 0.000 0.759 198 G HN 0.594 nan 8.290 nan 0.000 0.562 199 V N 0.725 120.712 119.914 0.122 0.000 3.041 199 V HA 0.032 4.161 4.120 0.014 0.000 0.260 199 V C 2.444 178.470 176.094 -0.113 0.000 1.105 199 V CA 0.689 62.935 62.300 -0.089 0.000 1.125 199 V CB -0.323 31.412 31.823 -0.147 0.000 0.730 199 V HN 0.274 nan 8.190 nan 0.000 0.479 200 I N -0.050 120.551 120.570 0.051 0.000 2.226 200 I HA -0.160 4.019 4.170 0.014 0.000 0.245 200 I C 2.458 178.656 176.117 0.135 0.000 1.100 200 I CA 1.714 63.064 61.300 0.083 0.000 1.374 200 I CB -1.242 36.839 38.000 0.136 0.000 1.057 200 I HN 0.428 nan 8.210 nan 0.000 0.413 201 L N 1.718 123.079 121.223 0.230 0.000 2.012 201 L HA -0.156 4.193 4.340 0.014 0.000 0.210 201 L C 2.615 179.556 176.870 0.118 0.000 1.073 201 L CA 2.326 57.222 54.840 0.095 0.000 0.748 201 L CB -0.916 41.081 42.059 -0.104 0.000 0.891 201 L HN 0.197 nan 8.230 nan 0.000 0.431 202 A N -1.059 121.860 122.820 0.165 0.000 1.933 202 A HA -0.229 4.099 4.320 0.014 0.000 0.218 202 A C 2.171 179.837 177.584 0.138 0.000 1.175 202 A CA 1.857 54.003 52.037 0.182 0.000 0.628 202 A CB -0.614 18.347 19.000 -0.064 0.000 0.814 202 A HN 0.645 nan 8.150 nan 0.000 0.444 203 E N -0.499 119.634 120.200 -0.112 0.000 2.072 203 E HA -0.104 4.254 4.350 0.014 0.000 0.191 203 E C 1.844 178.521 176.600 0.128 0.000 0.985 203 E CA 1.057 57.457 56.400 -0.000 0.000 0.801 203 E CB -0.235 29.413 29.700 -0.087 0.000 0.750 203 E HN 0.693 nan 8.360 nan 0.000 0.452 204 I N 0.363 120.966 120.570 0.055 0.000 2.315 204 I HA -0.241 3.937 4.170 0.014 0.000 0.248 204 I C 1.852 177.972 176.117 0.005 0.000 1.117 204 I CA 0.841 62.142 61.300 0.002 0.000 1.404 204 I CB -0.103 37.856 38.000 -0.068 0.000 1.071 204 I HN 0.046 nan 8.210 nan 0.000 0.419 205 F N 0.368 120.377 119.950 0.098 0.000 2.171 205 F HA -0.214 4.321 4.527 0.013 0.000 0.300 205 F C 2.652 178.434 175.800 -0.030 0.000 1.090 205 F CA 1.388 59.396 58.000 0.014 0.000 1.293 205 F CB -0.845 38.124 39.000 -0.051 0.000 1.013 205 F HN 0.155 nan 8.300 nan 0.000 0.486 206 H N -0.397 118.813 119.070 0.232 0.000 2.353 206 H HA -0.132 4.432 4.556 0.014 0.000 0.300 206 H C 2.114 177.516 175.328 0.123 0.000 1.090 206 H CA 1.661 57.808 56.048 0.165 0.000 1.327 206 H CB -0.277 29.602 29.762 0.195 0.000 1.383 206 H HN 0.382 nan 8.280 nan 0.000 0.508 207 E N 0.481 120.811 120.200 0.217 0.000 2.110 207 E HA -0.113 4.245 4.350 0.014 0.000 0.193 207 E C 2.329 178.993 176.600 0.106 0.000 0.988 207 E CA 0.714 57.193 56.400 0.132 0.000 0.804 207 E CB 0.027 29.779 29.700 0.087 0.000 0.745 207 E HN 0.381 nan 8.360 nan 0.000 0.458 208 A N -0.182 122.704 122.820 0.109 0.000 2.121 208 A HA 0.047 4.375 4.320 0.014 0.000 0.218 208 A C 1.735 179.392 177.584 0.122 0.000 1.154 208 A CA 1.354 53.457 52.037 0.110 0.000 0.679 208 A CB -0.127 18.953 19.000 0.134 0.000 0.795 208 A HN 0.400 nan 8.150 nan 0.000 0.458 209 G N -2.455 106.412 108.800 0.112 0.000 2.164 209 G HA2 -0.087 3.881 3.960 0.014 0.000 0.154 209 G HA3 -0.087 3.881 3.960 0.014 0.000 0.154 209 G C 0.113 175.062 174.900 0.080 0.000 1.014 209 G CA -0.061 45.103 45.100 0.106 0.000 0.683 209 G HN 0.637 nan 8.290 nan 0.000 0.500 210 V N 2.272 122.168 119.914 -0.030 0.000 2.655 210 V HA 0.339 4.467 4.120 0.014 0.000 0.300 210 V C -1.252 174.746 176.094 -0.160 0.000 1.044 210 V CA -0.732 61.431 62.300 -0.230 0.000 1.095 210 V CB 1.014 32.565 31.823 -0.453 0.000 0.952 210 V HN 0.201 nan 8.190 nan 0.000 0.485 211 P HA -0.041 nan 4.420 nan 0.000 0.259 211 P C -0.398 176.884 177.300 -0.031 0.000 1.163 211 P CA 0.143 63.249 63.100 0.009 0.000 0.760 211 P CB 0.020 31.770 31.700 0.083 0.000 0.762 212 V N 3.760 123.722 119.914 0.080 0.000 2.625 212 V HA 0.115 4.243 4.120 0.014 0.000 0.305 212 V C 1.744 177.955 176.094 0.194 0.000 1.055 212 V CA 1.963 64.392 62.300 0.215 0.000 1.209 212 V CB -0.671 31.254 31.823 0.170 0.000 0.877 212 V HN 1.066 nan 8.190 nan 0.000 0.489 213 G N 3.526 112.558 108.800 0.386 0.000 2.159 213 G HA2 -0.235 3.733 3.960 0.014 0.000 0.227 213 G HA3 -0.235 3.733 3.960 0.014 0.000 0.227 213 G C 0.406 175.384 174.900 0.130 0.000 0.986 213 G CA 0.271 45.506 45.100 0.224 0.000 0.651 213 G HN 0.753 nan 8.290 nan 0.000 0.523 214 L N 0.320 121.537 121.223 -0.010 0.000 2.056 214 L HA 0.358 4.706 4.340 0.014 0.000 0.207 214 L C 1.211 178.024 176.870 -0.095 0.000 1.078 214 L CA 1.834 56.577 54.840 -0.162 0.000 0.749 214 L CB 0.181 41.963 42.059 -0.462 0.000 0.901 214 L HN 0.234 nan 8.230 nan 0.000 0.433 215 V N 1.799 121.732 119.914 0.032 0.000 2.378 215 V HA 0.400 4.528 4.120 0.014 0.000 0.288 215 V C -0.646 175.612 176.094 0.273 0.000 1.016 215 V CA -0.847 61.526 62.300 0.121 0.000 0.840 215 V CB 1.152 33.059 31.823 0.141 0.000 0.994 215 V HN 0.260 nan 8.190 nan 0.000 0.431 216 N N 3.091 121.871 118.700 0.132 0.000 2.292 216 N HA 0.735 5.483 4.740 0.014 0.000 0.303 216 N C -1.378 174.051 175.510 -0.134 0.000 1.140 216 N CA -0.522 52.615 53.050 0.145 0.000 0.788 216 N CB 3.024 41.597 38.487 0.144 0.000 1.361 216 N HN 0.342 nan 8.380 nan 0.000 0.489 217 V N 1.131 121.042 119.914 -0.005 0.000 2.482 217 V HA 0.345 4.474 4.120 0.014 0.000 0.295 217 V C -0.192 175.956 176.094 0.090 0.000 1.026 217 V CA -0.885 61.282 62.300 -0.222 0.000 0.856 217 V CB 1.536 33.183 31.823 -0.293 0.000 1.001 217 V HN 0.518 nan 8.190 nan 0.000 0.424 218 V N 1.979 121.929 119.914 0.061 0.000 2.448 218 V HA 0.678 4.806 4.120 0.014 0.000 0.295 218 V C -0.387 175.784 176.094 0.129 0.000 1.025 218 V CA -0.618 61.782 62.300 0.166 0.000 0.859 218 V CB 1.656 33.534 31.823 0.092 0.000 0.988 218 V HN 0.728 nan 8.190 nan 0.000 0.431 219 Q N 2.521 122.410 119.800 0.148 0.000 2.260 219 Q HA 0.878 5.226 4.340 0.014 0.000 0.238 219 Q C 0.411 176.481 176.000 0.118 0.000 0.948 219 Q CA 0.462 56.341 55.803 0.126 0.000 0.895 219 Q CB 1.822 30.627 28.738 0.111 0.000 1.218 219 Q HN 1.476 nan 8.270 nan 0.000 0.470 220 G N -1.064 107.803 108.800 0.112 0.000 2.368 220 G HA2 0.359 4.327 3.960 0.014 0.000 0.302 220 G HA3 0.359 4.327 3.960 0.014 0.000 0.302 220 G C -0.631 174.333 174.900 0.107 0.000 1.329 220 G CA -0.363 44.798 45.100 0.101 0.000 0.935 220 G HN 0.695 nan 8.290 nan 0.000 0.590 221 G N -1.183 107.676 108.800 0.098 0.000 3.019 221 G HA2 0.704 4.672 3.960 0.014 0.000 0.152 221 G HA3 0.704 4.672 3.960 0.014 0.000 0.152 221 G C 1.644 176.607 174.900 0.105 0.000 1.320 221 G CA 1.199 46.362 45.100 0.105 0.000 1.013 221 G HN 1.814 nan 8.290 nan 0.000 0.593 222 A N -0.330 122.548 122.820 0.096 0.000 1.908 222 A HA -0.092 4.236 4.320 0.014 0.000 0.218 222 A C 2.146 179.776 177.584 0.077 0.000 1.181 222 A CA 2.503 54.593 52.037 0.087 0.000 0.627 222 A CB -0.745 18.299 19.000 0.073 0.000 0.818 222 A HN 0.741 nan 8.150 nan 0.000 0.445 223 E N -0.646 119.598 120.200 0.073 0.000 2.077 223 E HA -0.152 4.206 4.350 0.014 0.000 0.193 223 E C 1.854 178.501 176.600 0.078 0.000 0.989 223 E CA 1.954 58.397 56.400 0.073 0.000 0.800 223 E CB -0.535 29.203 29.700 0.063 0.000 0.746 223 E HN 0.451 nan 8.360 nan 0.000 0.452 224 T N -0.200 114.402 114.554 0.079 0.000 2.746 224 T HA -0.079 4.280 4.350 0.014 0.000 0.267 224 T C 1.741 176.490 174.700 0.082 0.000 1.039 224 T CA 1.234 63.382 62.100 0.079 0.000 1.142 224 T CB -0.706 68.213 68.868 0.085 0.000 0.866 224 T HN 0.465 nan 8.240 nan 0.000 0.444 225 G N 0.942 109.797 108.800 0.091 0.000 2.418 225 G HA2 -0.193 3.775 3.960 0.014 0.000 0.217 225 G HA3 -0.193 3.775 3.960 0.014 0.000 0.217 225 G C 1.891 176.820 174.900 0.049 0.000 1.158 225 G CA 1.078 46.233 45.100 0.091 0.000 0.771 225 G HN 0.488 nan 8.290 nan 0.000 0.545 226 S N 0.502 116.227 115.700 0.043 0.000 2.368 226 S HA -0.035 4.443 4.470 0.014 0.000 0.225 226 S C 2.313 176.959 174.600 0.076 0.000 1.030 226 S CA 0.881 59.091 58.200 0.018 0.000 0.999 226 S CB -0.280 62.976 63.200 0.092 0.000 0.844 226 S HN 0.304 nan 8.310 nan 0.000 0.459 227 L N 1.102 122.400 121.223 0.125 0.000 2.043 227 L HA -0.170 4.178 4.340 0.014 0.000 0.212 227 L C 2.249 179.199 176.870 0.133 0.000 1.075 227 L CA 1.182 56.110 54.840 0.146 0.000 0.752 227 L CB -0.553 41.569 42.059 0.106 0.000 0.891 227 L HN 0.291 nan 8.230 nan 0.000 0.432 228 L N -1.621 119.649 121.223 0.079 0.000 2.056 228 L HA -0.241 4.107 4.340 0.014 0.000 0.207 228 L C 2.598 179.499 176.870 0.052 0.000 1.078 228 L CA 1.019 55.899 54.840 0.066 0.000 0.749 228 L CB -0.482 41.608 42.059 0.052 0.000 0.901 228 L HN 0.397 nan 8.230 nan 0.000 0.433 229 C N -1.255 118.028 119.300 -0.029 0.000 2.432 229 C HA -0.129 4.339 4.460 0.014 0.000 0.280 229 C C 2.538 177.442 174.990 -0.142 0.000 1.353 229 C CA 0.348 59.292 59.018 -0.122 0.000 1.766 229 C CB -1.121 26.460 27.740 -0.265 0.000 1.924 229 C HN 0.498 nan 8.230 nan 0.000 0.509 230 H N -1.899 117.200 119.070 0.050 0.000 2.592 230 H HA 0.103 4.668 4.556 0.014 0.000 0.265 230 H C 0.519 175.864 175.328 0.029 0.000 0.955 230 H CA 0.259 56.323 56.048 0.026 0.000 1.175 230 H CB -0.445 29.320 29.762 0.005 0.000 1.433 230 H HN 0.584 nan 8.280 nan 0.000 0.537 231 H N 3.589 122.712 119.070 0.089 0.000 2.929 231 H HA 0.006 4.570 4.556 0.013 0.000 0.317 231 H C -1.211 174.139 175.328 0.035 0.000 1.031 231 H CA -1.348 54.728 56.048 0.047 0.000 1.466 231 H CB 1.286 31.056 29.762 0.014 0.000 1.482 231 H HN 0.053 nan 8.280 nan 0.000 0.561 232 P HA -0.105 nan 4.420 nan 0.000 0.223 232 P C -0.221 177.152 177.300 0.122 0.000 1.151 232 P CA 1.209 64.308 63.100 -0.001 0.000 0.787 232 P CB 0.361 32.005 31.700 -0.094 0.000 0.788 233 N N -0.983 117.923 118.700 0.344 0.000 2.214 233 N HA 0.124 4.873 4.740 0.014 0.000 0.214 233 N C -0.504 175.079 175.510 0.122 0.000 1.132 233 N CA -0.252 52.933 53.050 0.225 0.000 0.856 233 N CB 0.555 39.180 38.487 0.230 0.000 1.020 233 N HN -0.089 nan 8.380 nan 0.000 0.509 234 V N 1.198 121.194 119.914 0.136 0.000 2.432 234 V HA 0.338 4.466 4.120 0.014 0.000 0.275 234 V C 0.965 177.081 176.094 0.038 0.000 1.043 234 V CA -0.256 62.065 62.300 0.034 0.000 0.925 234 V CB 1.209 33.056 31.823 0.039 0.000 0.985 234 V HN 0.241 nan 8.190 nan 0.000 0.466 235 A N 4.848 127.665 122.820 -0.004 0.000 2.021 235 A HA 0.172 4.500 4.320 0.014 0.000 0.216 235 A C 0.951 178.568 177.584 0.054 0.000 1.163 235 A CA 0.813 52.856 52.037 0.012 0.000 0.676 235 A CB 0.165 19.126 19.000 -0.065 0.000 0.818 235 A HN 0.660 nan 8.150 nan 0.000 0.453 236 K N -0.660 119.763 120.400 0.039 0.000 2.546 236 K HA 0.545 4.873 4.320 0.014 0.000 0.264 236 K C -2.185 174.456 176.600 0.069 0.000 0.937 236 K CA -0.459 55.869 56.287 0.069 0.000 0.833 236 K CB 2.206 34.709 32.500 0.005 0.000 1.378 236 K HN -0.068 nan 8.250 nan 0.000 0.432 237 V N 1.929 121.890 119.914 0.078 0.000 2.495 237 V HA 0.402 4.530 4.120 0.014 0.000 0.298 237 V C -0.524 175.629 176.094 0.097 0.000 1.031 237 V CA -0.679 61.674 62.300 0.088 0.000 0.871 237 V CB 1.581 33.447 31.823 0.071 0.000 0.988 237 V HN 0.776 nan 8.190 nan 0.000 0.432 238 S N 5.082 120.859 115.700 0.127 0.000 2.498 238 S HA 0.714 5.193 4.470 0.014 0.000 0.317 238 S C -1.209 173.498 174.600 0.177 0.000 1.090 238 S CA -0.430 57.846 58.200 0.125 0.000 1.089 238 S CB 0.680 63.965 63.200 0.141 0.000 0.997 238 S HN 0.565 nan 8.310 nan 0.000 0.470 239 F N 3.944 123.888 119.950 -0.010 0.000 2.495 239 F HA 0.677 5.211 4.527 0.013 0.000 0.327 239 F C -0.363 175.421 175.800 -0.026 0.000 1.103 239 F CA -0.165 57.827 58.000 -0.014 0.000 0.949 239 F CB 2.019 40.996 39.000 -0.038 0.000 1.142 239 F HN 0.483 nan 8.300 nan 0.000 0.457 240 T N 4.412 118.484 114.554 -0.803 0.000 2.841 240 T HA 0.828 5.186 4.350 0.014 0.000 0.283 240 T C -0.144 173.898 174.700 -1.095 0.000 1.000 240 T CA -0.165 61.516 62.100 -0.698 0.000 0.977 240 T CB 1.332 70.013 68.868 -0.313 0.000 0.979 240 T HN 1.140 nan 8.240 nan 0.000 0.446 241 G N 1.722 110.105 108.800 -0.694 0.000 2.398 241 G HA2 0.396 4.364 3.960 0.014 0.000 0.251 241 G HA3 0.396 4.364 3.960 0.014 0.000 0.251 241 G C -0.530 174.336 174.900 -0.056 0.000 1.277 241 G CA -0.186 44.657 45.100 -0.429 0.000 0.927 241 G HN 1.009 nan 8.290 nan 0.000 0.477 242 S N -0.782 114.986 115.700 0.113 0.000 2.645 242 S HA 0.551 5.029 4.470 0.014 0.000 0.266 242 S C 1.477 176.190 174.600 0.188 0.000 1.258 242 S CA 0.308 58.573 58.200 0.108 0.000 0.990 242 S CB 1.499 64.743 63.200 0.073 0.000 0.967 242 S HN 1.257 nan 8.310 nan 0.000 0.556 243 V N 2.029 122.030 119.914 0.145 0.000 2.261 243 V HA -0.041 4.087 4.120 0.014 0.000 0.246 243 V C -0.705 175.415 176.094 0.043 0.000 1.047 243 V CA 1.724 64.084 62.300 0.101 0.000 1.015 243 V CB -1.942 29.934 31.823 0.087 0.000 0.642 243 V HN 0.730 nan 8.190 nan 0.000 0.446 244 P HA -0.107 nan 4.420 nan 0.000 0.215 244 P C 1.771 179.059 177.300 -0.020 0.000 1.153 244 P CA 1.719 64.826 63.100 0.013 0.000 0.853 244 P CB -0.226 31.494 31.700 0.033 0.000 0.788 245 T N -1.299 113.260 114.554 0.008 0.000 2.904 245 T HA -0.028 4.331 4.350 0.014 0.000 0.267 245 T C 2.032 176.495 174.700 -0.396 0.000 1.059 245 T CA 1.503 63.547 62.100 -0.092 0.000 1.137 245 T CB -1.174 67.743 68.868 0.083 0.000 0.879 245 T HN 0.169 nan 8.240 nan 0.000 0.467 246 G N 2.001 110.619 108.800 -0.304 0.000 2.418 246 G HA2 -0.215 3.754 3.960 0.014 0.000 0.217 246 G HA3 -0.215 3.754 3.960 0.014 0.000 0.217 246 G C 1.587 176.307 174.900 -0.301 0.000 1.158 246 G CA 0.652 45.490 45.100 -0.436 0.000 0.771 246 G HN 0.424 nan 8.290 nan 0.000 0.545 247 K N 0.425 120.727 120.400 -0.164 0.000 2.063 247 K HA -0.086 4.243 4.320 0.014 0.000 0.208 247 K C 2.586 179.111 176.600 -0.125 0.000 1.048 247 K CA 1.251 57.473 56.287 -0.109 0.000 0.928 247 K CB -0.126 32.337 32.500 -0.063 0.000 0.713 247 K HN 0.193 nan 8.250 nan 0.000 0.442 248 K N 0.664 120.972 120.400 -0.153 0.000 2.057 248 K HA -0.092 4.236 4.320 0.014 0.000 0.206 248 K C 2.205 178.696 176.600 -0.182 0.000 1.050 248 K CA 1.023 57.228 56.287 -0.137 0.000 0.935 248 K CB -0.324 32.106 32.500 -0.117 0.000 0.715 248 K HN -0.023 nan 8.250 nan 0.000 0.439 249 V N 2.142 121.875 119.914 -0.302 0.000 2.287 249 V HA -0.291 3.837 4.120 0.014 0.000 0.248 249 V C 2.520 178.501 176.094 -0.188 0.000 1.053 249 V CA 1.863 63.975 62.300 -0.312 0.000 1.027 249 V CB -0.395 31.099 31.823 -0.549 0.000 0.646 249 V HN 0.362 nan 8.190 nan 0.000 0.447 250 M N -0.450 119.059 119.600 -0.152 0.000 2.117 250 M HA -0.238 4.250 4.480 0.014 0.000 0.262 250 M C 2.174 178.450 176.300 -0.041 0.000 1.065 250 M CA 2.024 57.292 55.300 -0.053 0.000 1.114 250 M CB -0.176 32.423 32.600 -0.002 0.000 1.361 250 M HN 0.363 nan 8.290 nan 0.000 0.408 251 E N -0.109 120.059 120.200 -0.053 0.000 2.051 251 E HA -0.214 4.144 4.350 0.014 0.000 0.192 251 E C 1.957 178.539 176.600 -0.030 0.000 0.991 251 E CA 1.881 58.261 56.400 -0.032 0.000 0.799 251 E CB -0.161 29.522 29.700 -0.028 0.000 0.748 251 E HN 0.582 nan 8.360 nan 0.000 0.449 252 M N 0.119 119.672 119.600 -0.078 0.000 2.213 252 M HA -0.124 4.364 4.480 0.014 0.000 0.263 252 M C 2.213 178.444 176.300 -0.116 0.000 1.062 252 M CA 1.002 56.224 55.300 -0.130 0.000 1.105 252 M CB 0.060 32.428 32.600 -0.388 0.000 1.385 252 M HN -0.038 nan 8.290 nan 0.000 0.417 253 S N 0.507 116.151 115.700 -0.094 0.000 2.453 253 S HA 0.047 4.525 4.470 0.014 0.000 0.231 253 S C 1.990 176.584 174.600 -0.009 0.000 1.005 253 S CA 0.881 59.052 58.200 -0.047 0.000 0.949 253 S CB -0.219 62.963 63.200 -0.031 0.000 0.774 253 S HN 0.536 nan 8.310 nan 0.000 0.510 254 A N 1.818 124.634 122.820 -0.006 0.000 2.070 254 A HA -0.082 4.247 4.320 0.014 0.000 0.220 254 A C 1.953 179.545 177.584 0.013 0.000 1.159 254 A CA 1.206 53.244 52.037 0.000 0.000 0.656 254 A CB -0.327 18.672 19.000 -0.001 0.000 0.800 254 A HN 0.433 nan 8.150 nan 0.000 0.453 255 K N -1.034 119.387 120.400 0.036 0.000 2.211 255 K HA -0.028 4.300 4.320 0.014 0.000 0.203 255 K C 0.827 177.451 176.600 0.040 0.000 1.050 255 K CA 1.529 57.846 56.287 0.050 0.000 0.945 255 K CB -0.009 32.554 32.500 0.105 0.000 0.732 255 K HN 0.334 nan 8.250 nan 0.000 0.451 256 T N 0.139 114.717 114.554 0.039 0.000 3.132 256 T HA 0.108 4.466 4.350 0.014 0.000 0.274 256 T C -0.293 174.421 174.700 0.024 0.000 1.011 256 T CA -0.209 61.911 62.100 0.034 0.000 0.899 256 T CB 0.507 69.404 68.868 0.048 0.000 1.089 256 T HN -0.112 nan 8.240 nan 0.000 0.543 257 V N 1.471 121.390 119.914 0.008 0.000 5.325 257 V HA -0.243 3.886 4.120 0.014 0.000 0.291 257 V C 0.557 176.645 176.094 -0.011 0.000 0.541 257 V CA 0.745 63.037 62.300 -0.014 0.000 0.687 257 V CB -2.018 29.794 31.823 -0.018 0.000 0.491 257 V HN 0.539 nan 8.190 nan 0.000 1.145 258 K N 0.758 121.166 120.400 0.014 0.000 2.295 258 K HA 0.322 4.650 4.320 0.014 0.000 0.270 258 K C 0.708 177.326 176.600 0.031 0.000 1.011 258 K CA -0.656 55.664 56.287 0.056 0.000 0.953 258 K CB 0.410 32.946 32.500 0.059 0.000 0.956 258 K HN 0.523 nan 8.250 nan 0.000 0.477 259 H N 1.172 120.248 119.070 0.010 0.000 2.964 259 H HA 0.050 4.613 4.556 0.012 0.000 0.328 259 H C -0.390 174.960 175.328 0.036 0.000 1.030 259 H CA 0.108 56.166 56.048 0.017 0.000 1.445 259 H CB 0.514 30.274 29.762 -0.003 0.000 1.449 259 H HN 0.092 nan 8.280 nan 0.000 0.581 260 V N 3.612 123.621 119.914 0.158 0.000 2.656 260 V HA 0.248 4.376 4.120 0.014 0.000 0.307 260 V C 0.154 176.399 176.094 0.253 0.000 1.051 260 V CA -0.783 61.623 62.300 0.178 0.000 0.893 260 V CB 2.121 34.061 31.823 0.196 0.000 0.999 260 V HN 0.918 nan 8.190 nan 0.000 0.426 261 T N 2.815 117.437 114.554 0.113 0.000 2.876 261 T HA 0.850 5.208 4.350 0.014 0.000 0.289 261 T C -1.011 173.626 174.700 -0.105 0.000 1.014 261 T CA -0.711 61.404 62.100 0.025 0.000 0.986 261 T CB 1.636 70.442 68.868 -0.103 0.000 1.021 261 T HN 0.385 nan 8.240 nan 0.000 0.458 262 L N 2.048 123.064 121.223 -0.344 0.000 2.409 262 L HA 0.552 4.900 4.340 0.014 0.000 0.272 262 L C -0.318 176.418 176.870 -0.224 0.000 0.980 262 L CA -0.842 53.843 54.840 -0.259 0.000 0.826 262 L CB 2.164 43.957 42.059 -0.444 0.000 1.268 262 L HN 0.676 nan 8.230 nan 0.000 0.407 263 E N 4.224 124.363 120.200 -0.101 0.000 2.183 263 E HA 0.411 4.769 4.350 0.014 0.000 0.250 263 E C -0.877 175.687 176.600 -0.059 0.000 0.901 263 E CA -0.618 55.714 56.400 -0.114 0.000 0.741 263 E CB 2.280 31.927 29.700 -0.089 0.000 1.182 263 E HN 0.267 nan 8.360 nan 0.000 0.425 264 L N 0.609 121.820 121.223 -0.020 0.000 2.687 264 L HA 0.537 4.885 4.340 0.014 0.000 0.252 264 L C 1.437 178.342 176.870 0.058 0.000 1.115 264 L CA -0.412 54.458 54.840 0.049 0.000 0.893 264 L CB -0.189 41.927 42.059 0.095 0.000 1.670 264 L HN 0.497 nan 8.230 nan 0.000 0.531 265 G N -1.795 107.060 108.800 0.092 0.000 2.666 265 G HA2 0.574 4.542 3.960 0.014 0.000 0.207 265 G HA3 0.574 4.542 3.960 0.014 0.000 0.207 265 G C -0.459 174.382 174.900 -0.098 0.000 1.481 265 G CA 0.186 45.283 45.100 -0.004 0.000 1.071 265 G HN 0.887 nan 8.290 nan 0.000 0.572 266 G N -2.253 106.295 108.800 -0.421 0.000 2.606 266 G HA2 0.478 4.446 3.960 0.014 0.000 0.300 266 G HA3 0.478 4.446 3.960 0.014 0.000 0.300 266 G C -1.516 172.797 174.900 -0.978 0.000 1.360 266 G CA -0.329 44.370 45.100 -0.667 0.000 0.783 266 G HN 0.579 nan 8.290 nan 0.000 0.484 267 K N 0.629 120.680 120.400 -0.582 0.000 3.350 267 K HA 0.419 4.747 4.320 0.014 0.000 0.167 267 K C -0.068 176.511 176.600 -0.037 0.000 1.058 267 K CA -0.514 55.614 56.287 -0.265 0.000 0.783 267 K CB 0.060 32.487 32.500 -0.122 0.000 0.872 267 K HN 0.438 nan 8.250 nan 0.000 0.561 268 S N 3.163 118.855 115.700 -0.013 0.000 2.549 268 S HA 0.257 4.735 4.470 0.014 0.000 0.286 268 S C -2.371 172.298 174.600 0.115 0.000 1.314 268 S CA -0.500 57.754 58.200 0.090 0.000 1.062 268 S CB 0.488 63.791 63.200 0.172 0.000 0.865 268 S HN 0.388 nan 8.310 nan 0.000 0.498 269 P HA 0.465 nan 4.420 nan 0.000 0.299 269 P C -1.342 176.100 177.300 0.236 0.000 1.323 269 P CA -0.842 62.399 63.100 0.235 0.000 0.896 269 P CB 1.229 33.106 31.700 0.296 0.000 1.081 270 L N 4.352 125.701 121.223 0.210 0.000 2.349 270 L HA 0.447 4.796 4.340 0.014 0.000 0.278 270 L C -1.226 175.767 176.870 0.204 0.000 0.996 270 L CA -0.603 54.363 54.840 0.211 0.000 0.825 270 L CB 0.885 42.987 42.059 0.072 0.000 1.243 270 L HN 0.195 nan 8.230 nan 0.000 0.412 271 L N 6.414 127.752 121.223 0.192 0.000 2.287 271 L HA 0.545 4.893 4.340 0.014 0.000 0.287 271 L C -0.579 176.373 176.870 0.137 0.000 1.022 271 L CA -0.581 54.298 54.840 0.065 0.000 0.814 271 L CB 1.515 43.509 42.059 -0.109 0.000 1.217 271 L HN 0.507 nan 8.230 nan 0.000 0.420 272 I N 3.325 123.933 120.570 0.063 0.000 2.405 272 I HA 0.322 4.500 4.170 0.014 0.000 0.280 272 I C -0.340 175.788 176.117 0.018 0.000 1.027 272 I CA -0.219 61.129 61.300 0.079 0.000 1.161 272 I CB 1.063 38.967 38.000 -0.161 0.000 1.300 272 I HN 0.412 nan 8.210 nan 0.000 0.463 273 F N 4.918 125.006 119.950 0.229 0.000 2.380 273 F HA 0.180 4.715 4.527 0.013 0.000 0.325 273 F C 1.871 177.712 175.800 0.067 0.000 1.136 273 F CA -0.391 57.721 58.000 0.187 0.000 1.171 273 F CB 0.999 40.107 39.000 0.181 0.000 1.230 273 F HN 0.445 nan 8.300 nan 0.000 0.554 274 K N 0.136 120.656 120.400 0.200 0.000 2.280 274 K HA -0.155 4.173 4.320 0.014 0.000 0.202 274 K C 0.725 177.393 176.600 0.114 0.000 1.047 274 K CA 1.766 58.107 56.287 0.089 0.000 0.942 274 K CB -0.345 32.178 32.500 0.039 0.000 0.739 274 K HN 0.689 nan 8.250 nan 0.000 0.457 275 D N 1.764 122.258 120.400 0.157 0.000 2.328 275 D HA -0.056 4.592 4.640 0.014 0.000 0.226 275 D C 0.966 177.343 176.300 0.129 0.000 1.066 275 D CA -0.165 53.903 54.000 0.114 0.000 0.861 275 D CB -0.784 40.067 40.800 0.086 0.000 0.912 275 D HN 0.426 nan 8.370 nan 0.000 0.521 276 C N 0.156 119.556 119.300 0.167 0.000 2.705 276 C HA 0.377 4.845 4.460 0.014 0.000 0.348 276 C C 0.569 175.643 174.990 0.139 0.000 1.386 276 C CA -0.962 58.170 59.018 0.191 0.000 2.361 276 C CB 0.077 27.962 27.740 0.241 0.000 2.486 276 C HN 0.201 nan 8.230 nan 0.000 0.728 277 E N 0.914 121.209 120.200 0.158 0.000 2.052 277 E HA 0.160 4.518 4.350 0.014 0.000 0.283 277 E C 0.837 177.486 176.600 0.082 0.000 1.071 277 E CA -0.231 56.236 56.400 0.112 0.000 0.851 277 E CB 0.898 30.669 29.700 0.118 0.000 1.066 277 E HN 0.640 nan 8.360 nan 0.000 0.396 278 L N 2.788 124.045 121.223 0.058 0.000 2.043 278 L HA -0.245 4.103 4.340 0.014 0.000 0.212 278 L C 2.264 179.138 176.870 0.008 0.000 1.075 278 L CA 1.663 56.528 54.840 0.042 0.000 0.752 278 L CB -0.034 42.055 42.059 0.049 0.000 0.891 278 L HN 0.558 nan 8.230 nan 0.000 0.432 279 E N 0.282 120.488 120.200 0.009 0.000 2.153 279 E HA -0.209 4.149 4.350 0.014 0.000 0.194 279 E C 1.816 178.407 176.600 -0.015 0.000 0.988 279 E CA 1.372 57.767 56.400 -0.007 0.000 0.811 279 E CB -0.085 29.618 29.700 0.006 0.000 0.746 279 E HN 0.403 nan 8.360 nan 0.000 0.466 280 N N 0.187 118.897 118.700 0.018 0.000 2.142 280 N HA -0.081 4.667 4.740 0.014 0.000 0.186 280 N C 1.629 177.008 175.510 -0.217 0.000 1.023 280 N CA 1.477 54.565 53.050 0.063 0.000 0.852 280 N CB -0.507 38.125 38.487 0.241 0.000 0.998 280 N HN 0.306 nan 8.380 nan 0.000 0.424 281 A N 0.911 123.432 122.820 -0.498 0.000 1.933 281 A HA -0.079 4.250 4.320 0.014 0.000 0.218 281 A C 2.537 179.878 177.584 -0.406 0.000 1.175 281 A CA 1.200 52.609 52.037 -1.047 0.000 0.628 281 A CB -0.738 17.936 19.000 -0.544 0.000 0.814 281 A HN 0.095 nan 8.150 nan 0.000 0.444 282 V N 0.089 119.922 119.914 -0.135 0.000 2.261 282 V HA -0.304 3.825 4.120 0.014 0.000 0.246 282 V C 2.628 178.662 176.094 -0.100 0.000 1.047 282 V CA 2.329 64.570 62.300 -0.098 0.000 1.015 282 V CB -0.853 30.886 31.823 -0.139 0.000 0.642 282 V HN 0.560 nan 8.190 nan 0.000 0.446 283 R N 0.169 120.622 120.500 -0.079 0.000 2.113 283 R HA -0.181 4.167 4.340 0.014 0.000 0.244 283 R C 2.466 178.759 176.300 -0.010 0.000 1.142 283 R CA 1.714 57.797 56.100 -0.028 0.000 0.953 283 R CB -1.074 29.234 30.300 0.014 0.000 0.860 283 R HN 0.608 nan 8.270 nan 0.000 0.438 284 G N 0.752 109.541 108.800 -0.018 0.000 2.446 284 G HA2 -0.297 3.671 3.960 0.014 0.000 0.217 284 G HA3 -0.297 3.671 3.960 0.014 0.000 0.217 284 G C 1.569 176.455 174.900 -0.023 0.000 1.168 284 G CA 0.909 46.080 45.100 0.119 0.000 0.771 284 G HN 0.448 nan 8.290 nan 0.000 0.551 285 A N 0.131 122.897 122.820 -0.091 0.000 1.930 285 A HA 0.118 4.446 4.320 0.014 0.000 0.217 285 A C 2.342 179.810 177.584 -0.194 0.000 1.175 285 A CA 1.268 53.239 52.037 -0.110 0.000 0.627 285 A CB -0.299 18.767 19.000 0.110 0.000 0.815 285 A HN 0.292 nan 8.150 nan 0.000 0.443 286 L N -0.912 120.249 121.223 -0.104 0.000 2.056 286 L HA -0.074 4.274 4.340 0.014 0.000 0.207 286 L C 2.483 179.308 176.870 -0.076 0.000 1.078 286 L CA 1.549 56.366 54.840 -0.038 0.000 0.749 286 L CB -1.016 41.081 42.059 0.063 0.000 0.901 286 L HN 0.332 nan 8.230 nan 0.000 0.433 287 M N -1.252 118.310 119.600 -0.064 0.000 2.476 287 M HA -0.012 4.476 4.480 0.014 0.000 0.262 287 M C 2.074 178.304 176.300 -0.116 0.000 1.079 287 M CA 1.059 56.327 55.300 -0.054 0.000 1.104 287 M CB -1.170 31.424 32.600 -0.011 0.000 1.409 287 M HN 0.250 nan 8.290 nan 0.000 0.467 288 A N -0.250 122.401 122.820 -0.281 0.000 2.169 288 A HA 0.002 4.330 4.320 0.014 0.000 0.212 288 A C 1.872 179.185 177.584 -0.453 0.000 1.153 288 A CA 0.893 52.603 52.037 -0.545 0.000 0.756 288 A CB -0.202 18.108 19.000 -1.150 0.000 0.813 288 A HN 0.490 nan 8.150 nan 0.000 0.471 289 N N -2.163 116.228 118.700 -0.515 0.000 2.380 289 N HA 0.143 4.891 4.740 0.014 0.000 0.227 289 N C -0.199 174.962 175.510 -0.581 0.000 1.139 289 N CA 0.442 53.067 53.050 -0.707 0.000 0.843 289 N CB 0.501 38.263 38.487 -1.207 0.000 1.327 289 N HN 0.371 nan 8.380 nan 0.000 0.470 290 F N 1.392 121.290 119.950 -0.086 0.000 2.661 290 F HA 0.428 4.963 4.527 0.014 0.000 0.306 290 F C 0.612 176.375 175.800 -0.062 0.000 1.094 290 F CA -0.374 57.584 58.000 -0.070 0.000 1.254 290 F CB -0.155 38.809 39.000 -0.060 0.000 1.040 290 F HN -0.225 nan 8.300 nan 0.000 0.562 291 L N 0.189 121.447 121.223 0.058 0.000 2.439 291 L HA 0.190 4.538 4.340 0.014 0.000 0.269 291 L C 1.165 178.036 176.870 0.002 0.000 1.179 291 L CA 0.044 54.901 54.840 0.030 0.000 0.828 291 L CB 0.135 42.204 42.059 0.017 0.000 1.106 291 L HN 0.175 nan 8.230 nan 0.000 0.467 292 T N 2.137 116.677 114.554 -0.024 0.000 3.946 292 T HA -0.222 4.137 4.350 0.014 0.000 0.356 292 T C 0.498 175.175 174.700 -0.038 0.000 0.758 292 T CA 0.902 62.956 62.100 -0.076 0.000 1.911 292 T CB -1.129 67.623 68.868 -0.192 0.000 1.835 292 T HN 0.799 nan 8.240 nan 0.000 0.807 293 Q N -2.145 117.661 119.800 0.009 0.000 2.481 293 Q HA -0.144 4.205 4.340 0.014 0.000 0.272 293 Q C 1.234 177.254 176.000 0.032 0.000 1.157 293 Q CA 1.995 57.819 55.803 0.035 0.000 0.935 293 Q CB -1.996 26.758 28.738 0.026 0.000 1.338 293 Q HN 1.679 nan 8.270 nan 0.000 0.494 294 G N -0.693 108.120 108.800 0.021 0.000 2.203 294 G HA2 -0.382 3.586 3.960 0.014 0.000 0.263 294 G HA3 -0.382 3.586 3.960 0.014 0.000 0.263 294 G C 0.068 174.800 174.900 -0.279 0.000 1.012 294 G CA 0.585 45.647 45.100 -0.064 0.000 0.749 294 G HN 0.482 nan 8.290 nan 0.000 0.512 295 Q N -0.304 119.278 119.800 -0.363 0.000 3.035 295 Q HA 0.508 4.856 4.340 0.014 0.000 0.354 295 Q C -0.364 175.057 176.000 -0.964 0.000 1.247 295 Q CA -0.272 55.005 55.803 -0.876 0.000 1.068 295 Q CB 1.439 30.058 28.738 -0.197 0.000 1.424 295 Q HN 0.282 nan 8.270 nan 0.000 0.486 296 V N 0.224 119.671 119.914 -0.778 0.000 2.577 296 V HA 0.055 4.183 4.120 0.014 0.000 0.303 296 V C 1.165 177.201 176.094 -0.097 0.000 1.042 296 V CA -0.894 61.255 62.300 -0.252 0.000 0.872 296 V CB 1.280 33.067 31.823 -0.061 0.000 0.998 296 V HN 0.771 nan 8.190 nan 0.000 0.423 297 C N 1.311 120.682 119.300 0.120 0.000 2.413 297 C HA -0.122 4.346 4.460 0.014 0.000 0.276 297 C C 2.532 177.606 174.990 0.140 0.000 1.248 297 C CA 1.459 60.606 59.018 0.215 0.000 1.742 297 C CB -1.666 26.197 27.740 0.205 0.000 2.017 297 C HN 0.960 nan 8.230 nan 0.000 0.481 298 T N -1.668 112.971 114.554 0.141 0.000 3.113 298 T HA 0.034 4.392 4.350 0.014 0.000 0.256 298 T C 0.473 175.317 174.700 0.239 0.000 1.131 298 T CA 0.058 62.277 62.100 0.198 0.000 1.074 298 T CB -1.181 67.821 68.868 0.223 0.000 0.944 298 T HN 0.713 nan 8.240 nan 0.000 0.516 299 N N 1.775 120.542 118.700 0.113 0.000 2.292 299 N HA 0.163 4.911 4.740 0.014 0.000 0.258 299 N C 0.466 175.955 175.510 -0.034 0.000 1.261 299 N CA -0.141 52.917 53.050 0.013 0.000 0.845 299 N CB 0.278 38.690 38.487 -0.125 0.000 1.064 299 N HN 0.489 nan 8.380 nan 0.000 0.471 300 G N 1.299 109.948 108.800 -0.252 0.000 2.821 300 G HA2 0.031 3.999 3.960 0.014 0.000 0.289 300 G HA3 0.031 3.999 3.960 0.014 0.000 0.289 300 G C 1.130 175.873 174.900 -0.261 0.000 0.771 300 G CA -0.448 44.494 45.100 -0.263 0.000 1.908 300 G HN 0.676 nan 8.290 nan 0.000 0.539 301 T N -1.147 113.302 114.554 -0.176 0.000 3.081 301 T HA 0.166 4.524 4.350 0.014 0.000 0.250 301 T C 1.056 175.651 174.700 -0.175 0.000 1.100 301 T CA -0.110 61.878 62.100 -0.187 0.000 1.038 301 T CB 0.262 69.033 68.868 -0.162 0.000 0.962 301 T HN 0.310 nan 8.240 nan 0.000 0.516 302 R N 1.472 121.875 120.500 -0.162 0.000 2.272 302 R HA 0.532 4.881 4.340 0.014 0.000 0.323 302 R C -1.355 174.740 176.300 -0.343 0.000 1.002 302 R CA -0.472 55.461 56.100 -0.278 0.000 0.900 302 R CB 1.697 31.853 30.300 -0.239 0.000 1.151 302 R HN 0.147 nan 8.270 nan 0.000 0.507 303 V N 5.047 124.753 119.914 -0.346 0.000 2.348 303 V HA 0.265 4.393 4.120 0.014 0.000 0.270 303 V C -0.261 175.636 176.094 -0.327 0.000 1.037 303 V CA -0.430 61.718 62.300 -0.253 0.000 0.872 303 V CB 0.207 31.935 31.823 -0.158 0.000 1.002 303 V HN 0.495 nan 8.190 nan 0.000 0.464 304 F N 4.082 123.984 119.950 -0.079 0.000 2.404 304 F HA 0.537 5.072 4.527 0.013 0.000 0.358 304 F C 0.231 176.061 175.800 0.050 0.000 1.120 304 F CA -0.431 57.576 58.000 0.011 0.000 1.144 304 F CB 1.481 40.442 39.000 -0.065 0.000 1.133 304 F HN 0.193 nan 8.300 nan 0.000 0.495 305 V N 3.666 123.643 119.914 0.105 0.000 2.540 305 V HA 0.268 4.396 4.120 0.014 0.000 0.302 305 V C -0.143 175.681 176.094 -0.450 0.000 1.035 305 V CA -1.152 61.027 62.300 -0.202 0.000 0.873 305 V CB 1.621 33.168 31.823 -0.460 0.000 0.992 305 V HN 0.654 nan 8.190 nan 0.000 0.428 306 Q N 3.162 122.484 119.800 -0.796 0.000 2.274 306 Q HA 0.110 4.458 4.340 0.014 0.000 0.280 306 Q C 1.461 177.141 176.000 -0.533 0.000 1.047 306 Q CA 0.203 55.297 55.803 -1.182 0.000 0.907 306 Q CB 0.548 28.758 28.738 -0.880 0.000 1.171 306 Q HN 0.627 nan 8.270 nan 0.000 0.381 307 R N 2.893 123.134 120.500 -0.433 0.000 2.159 307 R HA -0.319 4.029 4.340 0.014 0.000 0.249 307 R C 1.199 177.416 176.300 -0.138 0.000 1.136 307 R CA 2.613 58.587 56.100 -0.210 0.000 0.951 307 R CB 0.107 30.321 30.300 -0.144 0.000 0.876 307 R HN 0.741 nan 8.270 nan 0.000 0.440 308 E N -0.071 120.053 120.200 -0.126 0.000 2.160 308 E HA -0.183 4.175 4.350 0.014 0.000 0.195 308 E C 1.676 178.246 176.600 -0.049 0.000 0.991 308 E CA 1.703 58.061 56.400 -0.069 0.000 0.810 308 E CB -0.134 29.535 29.700 -0.052 0.000 0.742 308 E HN 0.691 nan 8.360 nan 0.000 0.466 309 I N -2.614 117.917 120.570 -0.064 0.000 3.976 309 I HA 0.266 4.444 4.170 0.014 0.000 0.337 309 I C 1.728 177.855 176.117 0.016 0.000 1.359 309 I CA -0.188 61.101 61.300 -0.017 0.000 1.098 309 I CB 0.139 38.133 38.000 -0.011 0.000 1.027 309 I HN -0.024 nan 8.210 nan 0.000 0.394 310 M N 2.944 122.533 119.600 -0.017 0.000 2.082 310 M HA -0.009 4.479 4.480 0.014 0.000 0.258 310 M C -0.938 175.418 176.300 0.094 0.000 1.069 310 M CA 2.637 57.957 55.300 0.033 0.000 1.102 310 M CB -1.159 31.428 32.600 -0.022 0.000 1.336 310 M HN 0.076 nan 8.290 nan 0.000 0.404 311 P HA -0.198 nan 4.420 nan 0.000 0.214 311 P C 1.193 178.516 177.300 0.039 0.000 1.163 311 P CA 1.673 64.794 63.100 0.036 0.000 0.883 311 P CB -0.629 31.079 31.700 0.015 0.000 0.788 312 Q N -1.162 118.664 119.800 0.043 0.000 2.224 312 Q HA -0.168 4.180 4.340 0.014 0.000 0.203 312 Q C 2.152 178.179 176.000 0.045 0.000 0.970 312 Q CA 1.312 57.134 55.803 0.031 0.000 0.865 312 Q CB -1.491 27.265 28.738 0.029 0.000 0.922 312 Q HN 0.249 nan 8.270 nan 0.000 0.445 313 F N 1.746 121.669 119.950 -0.044 0.000 2.075 313 F HA -0.176 4.359 4.527 0.013 0.000 0.297 313 F C 1.883 177.655 175.800 -0.047 0.000 1.113 313 F CA 0.876 58.843 58.000 -0.054 0.000 1.218 313 F CB -0.243 38.718 39.000 -0.064 0.000 0.984 313 F HN 0.005 nan 8.300 nan 0.000 0.472 314 L N 1.132 122.341 121.223 -0.023 0.000 2.042 314 L HA -0.228 4.120 4.340 0.014 0.000 0.210 314 L C 2.508 179.286 176.870 -0.154 0.000 1.076 314 L CA 2.186 56.966 54.840 -0.100 0.000 0.749 314 L CB -1.446 40.639 42.059 0.044 0.000 0.893 314 L HN 0.428 nan 8.230 nan 0.000 0.432 315 E N -0.671 119.469 120.200 -0.100 0.000 2.038 315 E HA -0.305 4.053 4.350 0.014 0.000 0.195 315 E C 2.057 178.582 176.600 -0.126 0.000 1.000 315 E CA 1.631 57.978 56.400 -0.087 0.000 0.803 315 E CB -0.001 29.667 29.700 -0.053 0.000 0.750 315 E HN 0.439 nan 8.360 nan 0.000 0.448 316 E N 0.027 120.129 120.200 -0.165 0.000 2.107 316 E HA -0.108 4.250 4.350 0.014 0.000 0.191 316 E C 1.934 178.393 176.600 -0.235 0.000 0.982 316 E CA 0.876 57.172 56.400 -0.174 0.000 0.809 316 E CB -0.187 29.418 29.700 -0.159 0.000 0.756 316 E HN 0.206 nan 8.360 nan 0.000 0.459 317 V N -0.636 119.043 119.914 -0.391 0.000 2.453 317 V HA -0.151 3.977 4.120 0.014 0.000 0.247 317 V C 2.085 178.063 176.094 -0.194 0.000 1.048 317 V CA 1.397 63.465 62.300 -0.386 0.000 1.049 317 V CB -0.003 31.393 31.823 -0.711 0.000 0.672 317 V HN 0.223 nan 8.190 nan 0.000 0.457 318 V N 0.288 120.102 119.914 -0.165 0.000 2.358 318 V HA -0.238 3.890 4.120 0.014 0.000 0.246 318 V C 2.474 178.513 176.094 -0.091 0.000 1.047 318 V CA 2.409 64.650 62.300 -0.098 0.000 1.035 318 V CB -0.717 31.060 31.823 -0.076 0.000 0.658 318 V HN 0.580 nan 8.190 nan 0.000 0.452 319 K N 0.042 120.385 120.400 -0.095 0.000 2.057 319 K HA -0.198 4.130 4.320 0.014 0.000 0.207 319 K C 2.385 178.936 176.600 -0.082 0.000 1.049 319 K CA 1.291 57.529 56.287 -0.081 0.000 0.931 319 K CB -0.084 32.372 32.500 -0.074 0.000 0.714 319 K HN 0.283 nan 8.250 nan 0.000 0.440 320 R N 0.064 120.510 120.500 -0.090 0.000 2.092 320 R HA -0.051 4.297 4.340 0.014 0.000 0.231 320 R C 2.299 178.546 176.300 -0.088 0.000 1.119 320 R CA 1.564 57.618 56.100 -0.078 0.000 0.970 320 R CB -0.887 29.369 30.300 -0.074 0.000 0.864 320 R HN 0.301 nan 8.270 nan 0.000 0.440 321 T N 1.534 116.027 114.554 -0.101 0.000 2.737 321 T HA -0.085 4.273 4.350 0.014 0.000 0.265 321 T C 1.786 176.365 174.700 -0.202 0.000 1.038 321 T CA 1.268 63.252 62.100 -0.193 0.000 1.144 321 T CB -0.044 68.722 68.868 -0.170 0.000 0.866 321 T HN 0.256 nan 8.240 nan 0.000 0.434 322 K N 1.341 121.659 120.400 -0.136 0.000 2.152 322 K HA 0.016 4.344 4.320 0.014 0.000 0.206 322 K C 2.414 178.952 176.600 -0.103 0.000 1.048 322 K CA 1.187 57.406 56.287 -0.113 0.000 0.933 322 K CB -0.233 32.217 32.500 -0.083 0.000 0.721 322 K HN 0.286 nan 8.250 nan 0.000 0.447 323 A N 1.142 123.906 122.820 -0.094 0.000 2.168 323 A HA 0.004 4.332 4.320 0.014 0.000 0.215 323 A C 0.837 178.371 177.584 -0.083 0.000 1.152 323 A CA 0.233 52.223 52.037 -0.078 0.000 0.716 323 A CB -0.493 18.469 19.000 -0.063 0.000 0.794 323 A HN 0.168 nan 8.150 nan 0.000 0.465 324 I N 1.480 121.983 120.570 -0.113 0.000 2.742 324 I HA -0.048 4.130 4.170 0.014 0.000 0.287 324 I C -0.214 175.851 176.117 -0.088 0.000 1.186 324 I CA -0.037 61.197 61.300 -0.110 0.000 1.417 324 I CB 0.667 38.559 38.000 -0.179 0.000 1.377 324 I HN -0.101 nan 8.210 nan 0.000 0.556 325 V N 8.445 128.323 119.914 -0.061 0.000 2.421 325 V HA 0.036 4.165 4.120 0.014 0.000 0.271 325 V C 0.356 176.424 176.094 -0.042 0.000 1.031 325 V CA -0.215 62.053 62.300 -0.053 0.000 1.032 325 V CB 0.681 32.481 31.823 -0.040 0.000 1.009 325 V HN 0.376 nan 8.190 nan 0.000 0.477 326 V N 5.477 125.360 119.914 -0.052 0.000 2.394 326 V HA 0.959 5.087 4.120 0.014 0.000 0.282 326 V C 0.732 176.771 176.094 -0.091 0.000 1.031 326 V CA 0.672 62.961 62.300 -0.019 0.000 0.881 326 V CB 0.753 32.572 31.823 -0.007 0.000 0.982 326 V HN 1.083 nan 8.190 nan 0.000 0.451 327 G N 3.546 112.332 108.800 -0.023 0.000 2.498 327 G HA2 0.170 4.138 3.960 0.014 0.000 0.181 327 G HA3 0.170 4.138 3.960 0.014 0.000 0.181 327 G C -1.342 173.603 174.900 0.074 0.000 1.169 327 G CA -0.532 44.493 45.100 -0.125 0.000 0.992 327 G HN 0.528 nan 8.290 nan 0.000 0.490 328 D N 2.143 122.557 120.400 0.023 0.000 2.382 328 D HA 0.304 4.952 4.640 0.014 0.000 0.259 328 D C -0.687 175.647 176.300 0.057 0.000 1.224 328 D CA -1.727 52.310 54.000 0.061 0.000 0.894 328 D CB 1.638 42.448 40.800 0.017 0.000 1.127 328 D HN 0.039 nan 8.370 nan 0.000 0.487 329 P HA -0.129 nan 4.420 nan 0.000 0.226 329 P C 1.293 178.608 177.300 0.024 0.000 1.153 329 P CA 0.156 63.284 63.100 0.045 0.000 0.777 329 P CB 0.463 32.184 31.700 0.036 0.000 0.794 330 L N -1.472 119.762 121.223 0.019 0.000 2.492 330 L HA 0.102 4.450 4.340 0.014 0.000 0.223 330 L C 0.952 177.826 176.870 0.006 0.000 1.132 330 L CA 0.423 55.267 54.840 0.008 0.000 0.850 330 L CB -1.222 40.839 42.059 0.004 0.000 0.966 330 L HN -0.085 nan 8.230 nan 0.000 0.454 331 L N -0.521 120.706 121.223 0.008 0.000 2.349 331 L HA 0.121 4.469 4.340 0.014 0.000 0.275 331 L C 1.952 178.827 176.870 0.007 0.000 1.115 331 L CA 0.534 55.376 54.840 0.003 0.000 0.820 331 L CB 0.775 42.832 42.059 -0.002 0.000 1.135 331 L HN 0.265 nan 8.230 nan 0.000 0.445 332 T N -1.244 113.313 114.554 0.006 0.000 2.881 332 T HA -0.125 4.233 4.350 0.014 0.000 0.270 332 T C 1.007 175.716 174.700 0.014 0.000 1.068 332 T CA 1.244 63.351 62.100 0.012 0.000 1.131 332 T CB -0.107 68.766 68.868 0.009 0.000 0.871 332 T HN 0.658 nan 8.240 nan 0.000 0.479 333 E N 1.038 121.242 120.200 0.006 0.000 2.474 333 E HA 0.071 4.429 4.350 0.014 0.000 0.195 333 E C 0.102 176.703 176.600 0.001 0.000 1.039 333 E CA -0.037 56.365 56.400 0.003 0.000 0.881 333 E CB -0.533 29.165 29.700 -0.004 0.000 0.970 333 E HN 0.331 nan 8.360 nan 0.000 0.486 334 T N 1.755 116.311 114.554 0.004 0.000 2.926 334 T HA 0.185 4.544 4.350 0.014 0.000 0.307 334 T C 0.777 175.485 174.700 0.013 0.000 1.059 334 T CA -0.145 61.958 62.100 0.006 0.000 1.122 334 T CB 1.191 70.070 68.868 0.017 0.000 0.972 334 T HN 0.029 nan 8.240 nan 0.000 0.545 335 R N 0.885 121.390 120.500 0.007 0.000 2.521 335 R HA 0.354 4.702 4.340 0.014 0.000 0.289 335 R C -0.176 176.131 176.300 0.012 0.000 0.936 335 R CA 0.017 56.122 56.100 0.008 0.000 1.089 335 R CB 0.394 30.691 30.300 -0.005 0.000 1.348 335 R HN 0.612 nan 8.270 nan 0.000 0.536 336 M N -0.347 119.267 119.600 0.023 0.000 2.322 336 M HA 0.500 4.989 4.480 0.014 0.000 0.286 336 M C -0.683 175.680 176.300 0.104 0.000 1.111 336 M CA -0.586 54.739 55.300 0.042 0.000 0.941 336 M CB 2.219 34.828 32.600 0.015 0.000 1.671 336 M HN 0.103 nan 8.290 nan 0.000 0.470 337 G N 1.789 110.643 108.800 0.090 0.000 2.736 337 G HA2 0.731 4.700 3.960 0.014 0.000 0.229 337 G HA3 0.731 4.700 3.960 0.014 0.000 0.229 337 G C -0.354 174.517 174.900 -0.048 0.000 1.380 337 G CA -0.576 44.596 45.100 0.119 0.000 1.040 337 G HN 0.834 nan 8.290 nan 0.000 0.568 338 G N -1.026 107.531 108.800 -0.406 0.000 2.448 338 G HA2 0.493 4.461 3.960 0.014 0.000 0.285 338 G HA3 0.493 4.461 3.960 0.014 0.000 0.285 338 G C 0.245 175.001 174.900 -0.239 0.000 1.176 338 G CA -0.625 44.057 45.100 -0.696 0.000 0.852 338 G HN 0.509 nan 8.290 nan 0.000 0.530 339 L N 1.477 122.620 121.223 -0.133 0.000 2.468 339 L HA 0.136 4.484 4.340 0.014 0.000 0.253 339 L C 1.861 178.714 176.870 -0.028 0.000 1.237 339 L CA -0.726 54.092 54.840 -0.038 0.000 0.823 339 L CB 0.329 42.380 42.059 -0.014 0.000 1.124 339 L HN 0.416 nan 8.230 nan 0.000 0.504 340 I N -0.289 120.197 120.570 -0.141 0.000 2.439 340 I HA -0.121 4.057 4.170 0.014 0.000 0.251 340 I C 1.057 177.059 176.117 -0.191 0.000 1.139 340 I CA 1.096 62.253 61.300 -0.237 0.000 1.438 340 I CB 0.189 37.732 38.000 -0.762 0.000 1.085 340 I HN 0.872 nan 8.210 nan 0.000 0.427 341 S N -1.417 114.051 115.700 -0.387 0.000 2.656 341 S HA 0.281 4.759 4.470 0.014 0.000 0.273 341 S C 0.336 174.288 174.600 -1.080 0.000 1.168 341 S CA -0.719 57.049 58.200 -0.720 0.000 0.817 341 S CB 2.235 65.146 63.200 -0.483 0.000 1.146 341 S HN -0.024 nan 8.310 nan 0.000 0.475 342 K N 1.010 120.612 120.400 -1.331 0.000 2.025 342 K HA 0.215 4.543 4.320 0.014 0.000 0.207 342 K C -1.213 175.129 176.600 -0.429 0.000 1.049 342 K CA 1.542 57.302 56.287 -0.878 0.000 0.933 342 K CB -1.464 30.628 32.500 -0.681 0.000 0.714 342 K HN 0.474 nan 8.250 nan 0.000 0.438 343 P HA -0.129 nan 4.420 nan 0.000 0.218 343 P C 1.050 178.265 177.300 -0.141 0.000 1.149 343 P CA 1.117 64.103 63.100 -0.191 0.000 0.817 343 P CB 0.063 31.673 31.700 -0.150 0.000 0.785 344 Q N -0.748 118.943 119.800 -0.182 0.000 2.046 344 Q HA -0.116 4.232 4.340 0.014 0.000 0.200 344 Q C 2.146 178.124 176.000 -0.038 0.000 0.975 344 Q CA 1.063 56.816 55.803 -0.083 0.000 0.836 344 Q CB -1.297 27.359 28.738 -0.136 0.000 0.896 344 Q HN 0.211 nan 8.270 nan 0.000 0.428 345 L N 1.665 122.818 121.223 -0.117 0.000 2.012 345 L HA -0.199 4.149 4.340 0.014 0.000 0.210 345 L C 1.474 178.334 176.870 -0.017 0.000 1.073 345 L CA 2.057 56.864 54.840 -0.055 0.000 0.748 345 L CB -0.689 41.318 42.059 -0.087 0.000 0.891 345 L HN 0.052 nan 8.230 nan 0.000 0.431 346 D N -0.351 120.017 120.400 -0.054 0.000 2.117 346 D HA -0.211 4.437 4.640 0.014 0.000 0.197 346 D C 2.133 178.431 176.300 -0.002 0.000 0.987 346 D CA 1.398 55.378 54.000 -0.033 0.000 0.829 346 D CB -0.137 40.625 40.800 -0.063 0.000 0.961 346 D HN 0.443 nan 8.370 nan 0.000 0.460 347 K N 0.779 121.189 120.400 0.017 0.000 2.057 347 K HA -0.095 4.233 4.320 0.014 0.000 0.207 347 K C 1.948 178.668 176.600 0.199 0.000 1.049 347 K CA 0.763 57.086 56.287 0.060 0.000 0.931 347 K CB 0.046 32.609 32.500 0.105 0.000 0.714 347 K HN -0.060 nan 8.250 nan 0.000 0.440 348 V N 1.849 121.899 119.914 0.227 0.000 2.358 348 V HA -0.241 3.887 4.120 0.014 0.000 0.246 348 V C 2.332 178.560 176.094 0.222 0.000 1.047 348 V CA 1.491 63.964 62.300 0.287 0.000 1.035 348 V CB -0.331 31.603 31.823 0.184 0.000 0.658 348 V HN 0.319 nan 8.190 nan 0.000 0.452 349 L N 0.322 121.619 121.223 0.123 0.000 2.093 349 L HA -0.071 4.278 4.340 0.014 0.000 0.208 349 L C 2.680 179.592 176.870 0.070 0.000 1.085 349 L CA 1.642 56.533 54.840 0.085 0.000 0.755 349 L CB -1.197 40.890 42.059 0.047 0.000 0.904 349 L HN 0.472 nan 8.230 nan 0.000 0.435 350 G N -0.151 108.667 108.800 0.030 0.000 2.469 350 G HA2 -0.298 3.670 3.960 0.014 0.000 0.219 350 G HA3 -0.298 3.670 3.960 0.014 0.000 0.219 350 G C 1.376 176.238 174.900 -0.063 0.000 1.150 350 G CA 0.675 45.745 45.100 -0.049 0.000 0.763 350 G HN 0.169 nan 8.290 nan 0.000 0.561 351 F N 0.614 120.585 119.950 0.035 0.000 2.095 351 F HA -0.101 4.434 4.527 0.014 0.000 0.298 351 F C 2.952 178.772 175.800 0.034 0.000 1.104 351 F CA 1.166 59.190 58.000 0.040 0.000 1.232 351 F CB -0.694 38.338 39.000 0.053 0.000 0.987 351 F HN -0.016 nan 8.300 nan 0.000 0.475 352 V N -0.176 119.874 119.914 0.227 0.000 2.392 352 V HA -0.327 3.801 4.120 0.014 0.000 0.249 352 V C 2.519 178.666 176.094 0.089 0.000 1.059 352 V CA 1.753 64.134 62.300 0.135 0.000 1.051 352 V CB -1.452 30.431 31.823 0.101 0.000 0.658 352 V HN 0.380 nan 8.190 nan 0.000 0.455 353 A N -0.832 122.026 122.820 0.064 0.000 1.873 353 A HA -0.285 4.044 4.320 0.014 0.000 0.215 353 A C 2.279 179.881 177.584 0.031 0.000 1.186 353 A CA 1.952 54.009 52.037 0.035 0.000 0.616 353 A CB -0.559 18.449 19.000 0.013 0.000 0.823 353 A HN 0.568 nan 8.150 nan 0.000 0.442 354 Q N -0.503 119.313 119.800 0.028 0.000 2.124 354 Q HA -0.157 4.191 4.340 0.014 0.000 0.202 354 Q C 2.181 178.216 176.000 0.058 0.000 0.977 354 Q CA 1.533 57.351 55.803 0.025 0.000 0.850 354 Q CB -0.316 28.417 28.738 -0.007 0.000 0.901 354 Q HN 0.611 nan 8.270 nan 0.000 0.429 355 A N 1.833 124.707 122.820 0.090 0.000 1.902 355 A HA -0.229 4.100 4.320 0.014 0.000 0.217 355 A C 1.946 179.562 177.584 0.055 0.000 1.181 355 A CA 1.832 53.919 52.037 0.084 0.000 0.623 355 A CB -0.453 18.605 19.000 0.096 0.000 0.818 355 A HN 0.525 nan 8.150 nan 0.000 0.443 356 K N 0.087 120.515 120.400 0.046 0.000 2.148 356 K HA -0.096 4.232 4.320 0.014 0.000 0.204 356 K C 1.718 178.334 176.600 0.027 0.000 1.050 356 K CA 1.384 57.691 56.287 0.033 0.000 0.942 356 K CB -0.260 32.257 32.500 0.028 0.000 0.724 356 K HN 0.377 nan 8.250 nan 0.000 0.446 357 K N 1.334 121.750 120.400 0.026 0.000 2.147 357 K HA -0.107 4.221 4.320 0.014 0.000 0.205 357 K C 1.676 178.290 176.600 0.024 0.000 1.049 357 K CA 1.396 57.696 56.287 0.021 0.000 0.936 357 K CB 0.025 32.535 32.500 0.016 0.000 0.722 357 K HN 0.344 nan 8.250 nan 0.000 0.446 358 E N -0.619 119.600 120.200 0.032 0.000 2.478 358 E HA 0.015 4.373 4.350 0.014 0.000 0.194 358 E C 0.826 177.444 176.600 0.031 0.000 1.045 358 E CA 0.408 56.828 56.400 0.033 0.000 0.868 358 E CB 0.540 30.266 29.700 0.044 0.000 0.885 358 E HN 0.501 nan 8.360 nan 0.000 0.505 359 G N 1.032 109.849 108.800 0.029 0.000 2.205 359 G HA2 -0.186 3.782 3.960 0.014 0.000 0.180 359 G HA3 -0.186 3.782 3.960 0.014 0.000 0.180 359 G C 0.346 175.261 174.900 0.025 0.000 1.004 359 G CA -0.212 44.903 45.100 0.025 0.000 0.670 359 G HN 0.412 nan 8.290 nan 0.000 0.496 360 A N 0.446 123.283 122.820 0.030 0.000 2.445 360 A HA 0.667 4.995 4.320 0.014 0.000 0.242 360 A C 0.725 178.324 177.584 0.024 0.000 1.075 360 A CA 0.134 52.188 52.037 0.028 0.000 0.777 360 A CB 0.387 19.407 19.000 0.035 0.000 1.013 360 A HN 0.390 nan 8.150 nan 0.000 0.493 361 R N 1.956 122.469 120.500 0.021 0.000 2.255 361 R HA 0.402 4.750 4.340 0.014 0.000 0.326 361 R C -1.307 175.005 176.300 0.019 0.000 0.986 361 R CA -0.334 55.777 56.100 0.018 0.000 0.847 361 R CB 1.008 31.317 30.300 0.015 0.000 1.111 361 R HN 0.503 nan 8.270 nan 0.000 0.452 362 V N 7.517 127.442 119.914 0.018 0.000 2.372 362 V HA 0.073 4.201 4.120 0.014 0.000 0.261 362 V C 1.541 177.641 176.094 0.011 0.000 1.055 362 V CA 0.025 62.336 62.300 0.018 0.000 0.930 362 V CB 0.984 32.819 31.823 0.019 0.000 1.031 362 V HN 0.768 nan 8.190 nan 0.000 0.479 363 L N 4.274 125.503 121.223 0.010 0.000 2.341 363 L HA 0.144 4.492 4.340 0.014 0.000 0.214 363 L C 0.847 177.712 176.870 -0.009 0.000 1.115 363 L CA 0.522 55.362 54.840 0.000 0.000 0.820 363 L CB 0.092 42.151 42.059 -0.000 0.000 0.944 363 L HN 0.888 nan 8.230 nan 0.000 0.452 364 C N -3.427 115.870 119.300 -0.006 0.000 3.275 364 C HA 0.705 5.173 4.460 0.014 0.000 0.345 364 C C 0.593 175.572 174.990 -0.017 0.000 1.257 364 C CA -0.762 58.244 59.018 -0.021 0.000 1.203 364 C CB 0.693 28.409 27.740 -0.041 0.000 1.492 364 C HN 0.595 nan 8.230 nan 0.000 0.484 365 G N 0.783 109.566 108.800 -0.028 0.000 2.598 365 G HA2 0.371 4.339 3.960 0.014 0.000 0.269 365 G HA3 0.371 4.339 3.960 0.014 0.000 0.269 365 G C 1.214 176.115 174.900 0.002 0.000 1.289 365 G CA 1.692 46.777 45.100 -0.025 0.000 0.926 365 G HN 3.399 nan 8.290 nan 0.000 0.567 366 G N -1.272 107.537 108.800 0.015 0.000 2.149 366 G HA2 0.004 3.972 3.960 0.014 0.000 0.235 366 G HA3 0.004 3.972 3.960 0.014 0.000 0.235 366 G C 0.031 174.952 174.900 0.035 0.000 1.018 366 G CA 1.611 46.733 45.100 0.036 0.000 0.728 366 G HN 1.183 nan 8.290 nan 0.000 0.508 367 E N -0.001 120.215 120.200 0.026 0.000 2.369 367 E HA 0.491 4.850 4.350 0.014 0.000 0.270 367 E C -2.627 173.994 176.600 0.035 0.000 0.909 367 E CA -2.410 54.006 56.400 0.026 0.000 0.775 367 E CB 2.385 32.094 29.700 0.014 0.000 1.270 367 E HN 0.069 nan 8.360 nan 0.000 0.445 368 P HA 0.016 nan 4.420 nan 0.000 0.267 368 P C -0.953 176.377 177.300 0.049 0.000 1.200 368 P CA 0.214 63.346 63.100 0.054 0.000 0.772 368 P CB 0.487 32.213 31.700 0.044 0.000 0.855 369 L N 1.670 122.939 121.223 0.076 0.000 2.422 369 L HA 0.553 4.901 4.340 0.014 0.000 0.264 369 L C -1.028 175.863 176.870 0.034 0.000 0.984 369 L CA -0.249 54.615 54.840 0.040 0.000 0.819 369 L CB 2.191 44.271 42.059 0.035 0.000 1.330 369 L HN 0.236 nan 8.230 nan 0.000 0.410 370 T N 3.858 118.392 114.554 -0.034 0.000 2.833 370 T HA 0.481 4.840 4.350 0.014 0.000 0.297 370 T C -2.486 172.116 174.700 -0.164 0.000 1.015 370 T CA -1.041 61.013 62.100 -0.077 0.000 0.963 370 T CB 1.128 69.975 68.868 -0.034 0.000 0.955 370 T HN 0.414 nan 8.240 nan 0.000 0.449 371 P HA 0.220 nan 4.420 nan 0.000 0.270 371 P C 0.853 178.036 177.300 -0.194 0.000 1.227 371 P CA -0.259 62.646 63.100 -0.324 0.000 0.788 371 P CB 0.538 31.910 31.700 -0.547 0.000 0.926 372 S N -0.834 114.773 115.700 -0.154 0.000 2.359 372 S HA -0.137 4.341 4.470 0.014 0.000 0.224 372 S C 0.793 175.335 174.600 -0.096 0.000 1.035 372 S CA 1.215 59.352 58.200 -0.105 0.000 1.018 372 S CB -0.733 62.415 63.200 -0.087 0.000 0.876 372 S HN 0.677 nan 8.310 nan 0.000 0.448 373 D N 1.922 122.256 120.400 -0.111 0.000 2.412 373 D HA 0.079 4.727 4.640 0.014 0.000 0.257 373 D C -1.842 174.416 176.300 -0.071 0.000 1.217 373 D CA -1.951 51.999 54.000 -0.083 0.000 0.897 373 D CB 1.081 41.832 40.800 -0.082 0.000 1.132 373 D HN -0.005 nan 8.370 nan 0.000 0.493 374 P HA -0.164 nan 4.420 nan 0.000 0.219 374 P C 0.800 178.086 177.300 -0.023 0.000 1.146 374 P CA 1.594 64.673 63.100 -0.034 0.000 0.808 374 P CB 0.015 31.700 31.700 -0.025 0.000 0.779 375 K N -1.494 118.894 120.400 -0.020 0.000 2.486 375 K HA 0.047 4.375 4.320 0.014 0.000 0.194 375 K C 1.126 177.731 176.600 0.008 0.000 1.033 375 K CA 0.755 57.038 56.287 -0.006 0.000 1.004 375 K CB -0.505 31.992 32.500 -0.005 0.000 0.798 375 K HN 0.014 nan 8.250 nan 0.000 0.495 376 L N 0.733 121.957 121.223 0.003 0.000 2.607 376 L HA 0.221 4.569 4.340 0.014 0.000 0.228 376 L C 1.481 178.395 176.870 0.073 0.000 1.123 376 L CA 0.796 55.669 54.840 0.056 0.000 0.890 376 L CB -0.010 42.010 42.059 -0.065 0.000 1.103 376 L HN -0.027 nan 8.230 nan 0.000 0.468 377 K N 0.325 120.735 120.400 0.017 0.000 2.113 377 K HA -0.114 4.214 4.320 0.014 0.000 0.208 377 K C 1.348 177.980 176.600 0.054 0.000 1.047 377 K CA 1.484 57.783 56.287 0.019 0.000 0.928 377 K CB -0.250 32.250 32.500 0.000 0.000 0.716 377 K HN 0.394 nan 8.250 nan 0.000 0.446 378 N N -0.483 118.241 118.700 0.039 0.000 2.230 378 N HA 0.105 4.853 4.740 0.014 0.000 0.202 378 N C 0.210 175.682 175.510 -0.064 0.000 1.119 378 N CA -0.203 52.857 53.050 0.017 0.000 0.851 378 N CB 0.745 39.233 38.487 0.002 0.000 0.990 378 N HN 0.131 nan 8.380 nan 0.000 0.497 379 G N -0.072 108.723 108.800 -0.009 0.000 2.667 379 G HA2 -0.017 3.951 3.960 0.014 0.000 0.250 379 G HA3 -0.017 3.951 3.960 0.014 0.000 0.250 379 G C -0.649 174.090 174.900 -0.269 0.000 1.212 379 G CA -0.245 44.688 45.100 -0.279 0.000 0.874 379 G HN 0.246 nan 8.290 nan 0.000 0.561 380 Y N 0.318 120.370 120.300 -0.413 0.000 2.826 380 Y HA 0.371 4.929 4.550 0.013 0.000 0.371 380 Y C -0.148 175.540 175.900 -0.353 0.000 1.252 380 Y CA -1.447 56.466 58.100 -0.313 0.000 1.813 380 Y CB -0.865 37.420 38.460 -0.292 0.000 1.913 380 Y HN 0.158 nan 8.280 nan 0.000 0.447 381 F N 2.504 122.494 119.950 0.066 0.000 2.397 381 F HA 0.649 5.184 4.527 0.014 0.000 0.331 381 F C 0.357 176.169 175.800 0.020 0.000 1.090 381 F CA -1.014 57.000 58.000 0.024 0.000 1.065 381 F CB 1.301 40.295 39.000 -0.010 0.000 1.184 381 F HN 0.134 nan 8.300 nan 0.000 0.499 382 M N 0.279 120.000 119.600 0.200 0.000 2.569 382 M HA 0.645 5.133 4.480 0.014 0.000 0.279 382 M C -1.277 175.065 176.300 0.070 0.000 1.253 382 M CA -0.915 54.450 55.300 0.109 0.000 0.867 382 M CB 2.297 34.942 32.600 0.075 0.000 1.727 382 M HN 0.432 nan 8.290 nan 0.000 0.467 383 S N 0.801 116.516 115.700 0.024 0.000 2.537 383 S HA 0.633 5.111 4.470 0.014 0.000 0.275 383 S C -2.603 171.961 174.600 -0.060 0.000 1.272 383 S CA -1.200 56.983 58.200 -0.028 0.000 1.050 383 S CB 0.248 63.425 63.200 -0.039 0.000 0.961 383 S HN 0.612 nan 8.310 nan 0.000 0.496 384 P HA 0.128 nan 4.420 nan 0.000 0.266 384 P C -0.516 176.679 177.300 -0.174 0.000 1.195 384 P CA -0.297 62.639 63.100 -0.273 0.000 0.768 384 P CB 0.320 31.591 31.700 -0.714 0.000 0.838 385 C N 3.750 123.050 119.300 0.001 0.000 2.455 385 C HA 0.573 5.042 4.460 0.014 0.000 0.320 385 C C -0.593 174.491 174.990 0.157 0.000 1.226 385 C CA -0.318 58.739 59.018 0.066 0.000 1.569 385 C CB 0.794 28.579 27.740 0.076 0.000 2.200 385 C HN 0.378 nan 8.230 nan 0.000 0.491 386 V N 7.337 127.308 119.914 0.095 0.000 2.444 386 V HA 0.459 4.587 4.120 0.014 0.000 0.294 386 V C -0.274 175.850 176.094 0.051 0.000 1.022 386 V CA -0.295 62.063 62.300 0.097 0.000 0.850 386 V CB 1.411 33.283 31.823 0.081 0.000 0.992 386 V HN 0.777 nan 8.190 nan 0.000 0.426 387 L N 3.968 125.215 121.223 0.041 0.000 2.322 387 L HA 0.689 5.037 4.340 0.014 0.000 0.279 387 L C -0.437 176.443 176.870 0.016 0.000 1.036 387 L CA -0.339 54.517 54.840 0.026 0.000 0.807 387 L CB 1.772 43.843 42.059 0.021 0.000 1.226 387 L HN 0.519 nan 8.230 nan 0.000 0.433 388 D N 0.660 121.069 120.400 0.016 0.000 2.497 388 D HA 0.280 4.928 4.640 0.014 0.000 0.243 388 D C -0.082 176.224 176.300 0.011 0.000 1.039 388 D CA -0.459 53.549 54.000 0.014 0.000 1.052 388 D CB 1.499 42.309 40.800 0.017 0.000 1.344 388 D HN 0.477 nan 8.370 nan 0.000 0.553 389 N N -0.835 117.871 118.700 0.011 0.000 2.735 389 N HA -0.178 4.570 4.740 0.014 0.000 0.248 389 N C -1.128 174.390 175.510 0.013 0.000 1.083 389 N CA 0.461 53.519 53.050 0.013 0.000 0.703 389 N CB -1.083 37.414 38.487 0.015 0.000 1.005 389 N HN 0.246 nan 8.380 nan 0.000 0.550 390 C N -0.072 119.231 119.300 0.004 0.000 2.398 390 C HA 0.639 5.107 4.460 0.014 0.000 0.364 390 C C 1.017 176.015 174.990 0.012 0.000 1.219 390 C CA -0.474 58.545 59.018 0.002 0.000 2.312 390 C CB 1.142 28.866 27.740 -0.026 0.000 2.428 390 C HN 0.352 nan 8.230 nan 0.000 0.564 391 R N 0.896 121.410 120.500 0.024 0.000 2.854 391 R HA 0.285 4.633 4.340 0.014 0.000 0.271 391 R C 0.197 176.528 176.300 0.051 0.000 0.996 391 R CA -0.709 55.416 56.100 0.042 0.000 0.961 391 R CB 1.047 31.373 30.300 0.044 0.000 1.182 391 R HN 0.608 nan 8.270 nan 0.000 0.479 392 D N 0.820 121.265 120.400 0.076 0.000 2.218 392 D HA -0.168 4.480 4.640 0.014 0.000 0.204 392 D C 0.987 177.333 176.300 0.077 0.000 0.976 392 D CA 1.384 55.440 54.000 0.092 0.000 0.853 392 D CB 0.083 40.951 40.800 0.114 0.000 0.939 392 D HN 0.585 nan 8.370 nan 0.000 0.481 393 D N -0.635 119.804 120.400 0.065 0.000 2.349 393 D HA -0.081 4.568 4.640 0.014 0.000 0.215 393 D C 0.824 177.162 176.300 0.063 0.000 1.016 393 D CA -0.085 53.951 54.000 0.060 0.000 0.870 393 D CB -0.077 40.754 40.800 0.051 0.000 0.917 393 D HN 0.164 nan 8.370 nan 0.000 0.524 394 M N 0.795 120.432 119.600 0.062 0.000 2.245 394 M HA 0.028 4.516 4.480 0.014 0.000 0.330 394 M C 1.390 177.744 176.300 0.089 0.000 1.098 394 M CA 0.058 55.399 55.300 0.068 0.000 1.172 394 M CB 1.020 33.654 32.600 0.057 0.000 1.467 394 M HN -0.213 nan 8.290 nan 0.000 0.454 395 T N 0.882 115.502 114.554 0.111 0.000 2.788 395 T HA -0.151 4.207 4.350 0.014 0.000 0.268 395 T C 1.618 176.428 174.700 0.183 0.000 1.044 395 T CA 1.814 64.011 62.100 0.162 0.000 1.139 395 T CB -0.450 68.531 68.868 0.188 0.000 0.867 395 T HN 0.946 nan 8.240 nan 0.000 0.454 396 C N 0.643 120.033 119.300 0.150 0.000 2.481 396 C HA 0.214 4.682 4.460 0.014 0.000 0.275 396 C C 2.425 177.422 174.990 0.012 0.000 1.419 396 C CA -0.400 58.667 59.018 0.082 0.000 1.773 396 C CB -1.384 26.407 27.740 0.085 0.000 1.862 396 C HN 0.292 nan 8.230 nan 0.000 0.530 397 V N 0.745 120.681 119.914 0.037 0.000 3.354 397 V HA 0.024 4.152 4.120 0.014 0.000 0.258 397 V C 2.517 178.649 176.094 0.063 0.000 1.159 397 V CA 1.507 63.819 62.300 0.019 0.000 1.125 397 V CB -0.470 31.363 31.823 0.017 0.000 0.774 397 V HN 0.575 nan 8.190 nan 0.000 0.464 398 K N -0.244 120.214 120.400 0.098 0.000 2.276 398 K HA 0.151 4.480 4.320 0.014 0.000 0.198 398 K C 0.465 177.191 176.600 0.209 0.000 1.052 398 K CA 0.320 56.696 56.287 0.148 0.000 0.984 398 K CB 0.365 32.944 32.500 0.132 0.000 0.836 398 K HN 0.418 nan 8.250 nan 0.000 0.490 399 E N 1.740 122.033 120.200 0.155 0.000 2.242 399 E HA 0.072 4.430 4.350 0.014 0.000 0.275 399 E C -0.903 175.689 176.600 -0.014 0.000 1.002 399 E CA -0.354 56.146 56.400 0.167 0.000 0.841 399 E CB 1.649 31.478 29.700 0.216 0.000 1.109 399 E HN 0.107 nan 8.360 nan 0.000 0.394 400 E N 2.753 122.961 120.200 0.014 0.000 2.351 400 E HA 0.011 4.369 4.350 0.014 0.000 0.266 400 E C 0.374 176.860 176.600 -0.190 0.000 1.031 400 E CA -0.011 56.315 56.400 -0.122 0.000 0.911 400 E CB 0.346 29.968 29.700 -0.130 0.000 0.986 400 E HN 0.496 nan 8.360 nan 0.000 0.446 401 I N 4.192 124.595 120.570 -0.277 0.000 2.556 401 I HA -0.025 4.153 4.170 0.014 0.000 0.251 401 I C 0.420 176.566 176.117 0.048 0.000 1.105 401 I CA 0.001 61.034 61.300 -0.445 0.000 1.436 401 I CB 0.102 37.811 38.000 -0.485 0.000 1.139 401 I HN 0.675 nan 8.210 nan 0.000 0.438 402 F N 1.777 121.668 119.950 -0.098 0.000 3.040 402 F HA -0.148 4.386 4.527 0.013 0.000 0.298 402 F C 0.321 176.172 175.800 0.085 0.000 0.948 402 F CA 0.591 58.603 58.000 0.019 0.000 1.022 402 F CB -1.265 37.791 39.000 0.093 0.000 1.023 402 F HN 0.179 nan 8.300 nan 0.000 0.742 403 G N -0.317 108.518 108.800 0.058 0.000 2.721 403 G HA2 0.676 4.645 3.960 0.014 0.000 0.296 403 G HA3 0.676 4.645 3.960 0.014 0.000 0.296 403 G C -3.169 171.760 174.900 0.049 0.000 1.383 403 G CA -0.817 44.321 45.100 0.063 0.000 0.788 403 G HN -0.130 nan 8.290 nan 0.000 0.500 404 P HA 0.356 nan 4.420 nan 0.000 0.238 404 P C -0.726 176.753 177.300 0.299 0.000 1.794 404 P CA -0.217 63.047 63.100 0.274 0.000 1.088 404 P CB 0.582 32.443 31.700 0.269 0.000 1.923 405 V N 4.324 124.329 119.914 0.152 0.000 2.398 405 V HA 0.277 4.405 4.120 0.014 0.000 0.282 405 V C 0.292 176.385 176.094 -0.003 0.000 1.014 405 V CA -0.559 61.800 62.300 0.100 0.000 0.838 405 V CB 1.804 33.652 31.823 0.041 0.000 1.018 405 V HN 0.413 nan 8.190 nan 0.000 0.432 406 M N 3.716 123.319 119.600 0.006 0.000 2.162 406 M HA 0.406 4.894 4.480 0.014 0.000 0.356 406 M C -0.193 176.076 176.300 -0.051 0.000 1.303 406 M CA 0.375 55.617 55.300 -0.095 0.000 1.116 406 M CB 0.831 33.357 32.600 -0.124 0.000 1.632 406 M HN 0.587 nan 8.290 nan 0.000 0.469 407 S N 4.422 120.064 115.700 -0.098 0.000 2.429 407 S HA 0.539 5.017 4.470 0.014 0.000 0.302 407 S C -0.619 173.897 174.600 -0.139 0.000 1.115 407 S CA -0.823 57.320 58.200 -0.094 0.000 1.095 407 S CB 1.272 64.410 63.200 -0.103 0.000 0.987 407 S HN 0.598 nan 8.310 nan 0.000 0.474 408 V N 4.861 124.721 119.914 -0.090 0.000 2.459 408 V HA 0.608 4.736 4.120 0.014 0.000 0.295 408 V C -0.668 175.356 176.094 -0.117 0.000 1.029 408 V CA -0.671 61.574 62.300 -0.092 0.000 0.874 408 V CB 1.132 32.981 31.823 0.043 0.000 0.985 408 V HN 0.688 nan 8.190 nan 0.000 0.438 409 L N 6.664 127.780 121.223 -0.178 0.000 2.422 409 L HA 0.653 5.001 4.340 0.014 0.000 0.264 409 L C -2.602 174.285 176.870 0.028 0.000 0.984 409 L CA -1.443 53.338 54.840 -0.099 0.000 0.819 409 L CB 2.685 44.638 42.059 -0.178 0.000 1.330 409 L HN 0.412 nan 8.230 nan 0.000 0.410 410 P HA 0.471 nan 4.420 nan 0.000 0.279 410 P C -1.359 176.068 177.300 0.213 0.000 1.252 410 P CA -0.329 62.806 63.100 0.058 0.000 0.811 410 P CB 1.187 32.893 31.700 0.011 0.000 1.035 411 F N -1.161 118.800 119.950 0.019 0.000 2.662 411 F HA 0.543 5.078 4.527 0.014 0.000 0.312 411 F C 0.044 175.834 175.800 -0.018 0.000 1.113 411 F CA -0.835 57.170 58.000 0.009 0.000 0.951 411 F CB 0.784 39.770 39.000 -0.023 0.000 1.344 411 F HN 0.076 nan 8.300 nan 0.000 0.462 412 D N -0.117 120.395 120.400 0.186 0.000 2.525 412 D HA 0.088 4.736 4.640 0.014 0.000 0.248 412 D C 0.440 176.869 176.300 0.216 0.000 1.000 412 D CA 1.401 55.440 54.000 0.064 0.000 0.923 412 D CB 0.863 41.697 40.800 0.056 0.000 1.101 412 D HN 0.685 nan 8.370 nan 0.000 0.493 413 T N -2.142 112.634 114.554 0.371 0.000 2.906 413 T HA 0.299 4.657 4.350 0.014 0.000 0.295 413 T C 0.758 175.645 174.700 0.313 0.000 1.075 413 T CA -0.759 61.528 62.100 0.312 0.000 1.005 413 T CB 3.127 72.093 68.868 0.164 0.000 1.136 413 T HN -0.150 nan 8.240 nan 0.000 0.498 414 E N 0.442 120.829 120.200 0.313 0.000 2.077 414 E HA -0.221 4.137 4.350 0.014 0.000 0.193 414 E C 1.715 178.346 176.600 0.052 0.000 0.989 414 E CA 1.543 58.087 56.400 0.239 0.000 0.800 414 E CB -0.022 29.809 29.700 0.218 0.000 0.746 414 E HN 0.857 nan 8.360 nan 0.000 0.452 415 E N 0.610 120.838 120.200 0.047 0.000 2.077 415 E HA -0.259 4.099 4.350 0.014 0.000 0.193 415 E C 2.118 178.700 176.600 -0.029 0.000 0.989 415 E CA 1.383 57.786 56.400 0.005 0.000 0.800 415 E CB -0.108 29.603 29.700 0.018 0.000 0.746 415 E HN 0.308 nan 8.360 nan 0.000 0.452 416 E N 0.257 120.451 120.200 -0.011 0.000 2.031 416 E HA -0.191 4.167 4.350 0.014 0.000 0.193 416 E C 2.176 178.679 176.600 -0.162 0.000 0.994 416 E CA 2.150 58.527 56.400 -0.038 0.000 0.800 416 E CB 0.006 29.727 29.700 0.034 0.000 0.752 416 E HN 0.303 nan 8.360 nan 0.000 0.447 417 V N 0.642 120.370 119.914 -0.311 0.000 2.343 417 V HA -0.239 3.890 4.120 0.014 0.000 0.247 417 V C 2.711 178.482 176.094 -0.538 0.000 1.051 417 V CA 1.432 63.331 62.300 -0.668 0.000 1.036 417 V CB -0.886 30.203 31.823 -1.223 0.000 0.654 417 V HN 0.211 nan 8.190 nan 0.000 0.451 418 L N 0.856 121.889 121.223 -0.317 0.000 2.079 418 L HA -0.249 4.099 4.340 0.014 0.000 0.210 418 L C 2.929 179.700 176.870 -0.165 0.000 1.081 418 L CA 2.242 56.958 54.840 -0.206 0.000 0.752 418 L CB -0.569 41.428 42.059 -0.104 0.000 0.896 418 L HN 0.563 nan 8.230 nan 0.000 0.433 419 Q N -0.109 119.608 119.800 -0.138 0.000 2.123 419 Q HA -0.176 4.172 4.340 0.014 0.000 0.199 419 Q C 2.081 178.021 176.000 -0.100 0.000 0.966 419 Q CA 1.250 57.000 55.803 -0.088 0.000 0.845 419 Q CB -0.292 28.415 28.738 -0.051 0.000 0.907 419 Q HN 0.304 nan 8.270 nan 0.000 0.439 420 R N 0.584 120.981 120.500 -0.172 0.000 2.090 420 R HA 0.091 4.439 4.340 0.014 0.000 0.228 420 R C 2.479 178.693 176.300 -0.143 0.000 1.110 420 R CA 1.148 57.168 56.100 -0.135 0.000 0.973 420 R CB -0.568 29.644 30.300 -0.147 0.000 0.869 420 R HN 0.417 nan 8.270 nan 0.000 0.440 421 A N 1.668 124.281 122.820 -0.345 0.000 1.902 421 A HA -0.162 4.166 4.320 0.014 0.000 0.217 421 A C 1.644 179.217 177.584 -0.017 0.000 1.181 421 A CA 1.529 53.459 52.037 -0.178 0.000 0.623 421 A CB -0.344 18.494 19.000 -0.271 0.000 0.818 421 A HN 0.234 nan 8.150 nan 0.000 0.443 422 N N -0.157 118.523 118.700 -0.035 0.000 2.463 422 N HA -0.050 4.698 4.740 0.014 0.000 0.181 422 N C 0.379 175.911 175.510 0.036 0.000 1.078 422 N CA 0.177 53.236 53.050 0.014 0.000 0.902 422 N CB -0.527 37.960 38.487 0.001 0.000 0.970 422 N HN 0.629 nan 8.380 nan 0.000 0.451 423 N N 1.004 119.723 118.700 0.032 0.000 2.971 423 N HA -0.009 4.739 4.740 0.014 0.000 0.294 423 N C -0.863 174.688 175.510 0.069 0.000 1.210 423 N CA 0.187 53.263 53.050 0.042 0.000 1.157 423 N CB 0.149 38.658 38.487 0.036 0.000 1.450 423 N HN -0.031 nan 8.380 nan 0.000 0.527 424 T N -0.875 113.721 114.554 0.070 0.000 2.775 424 T HA 0.046 4.404 4.350 0.014 0.000 0.320 424 T C 0.423 175.148 174.700 0.041 0.000 1.597 424 T CA -0.492 61.657 62.100 0.083 0.000 1.022 424 T CB 1.470 70.446 68.868 0.180 0.000 1.485 424 T HN 0.055 nan 8.240 nan 0.000 0.494 425 T N 1.376 115.901 114.554 -0.048 0.000 3.060 425 T HA 0.371 4.730 4.350 0.014 0.000 0.249 425 T C 0.135 174.784 174.700 -0.085 0.000 1.079 425 T CA 0.107 62.143 62.100 -0.106 0.000 1.013 425 T CB -0.410 68.336 68.868 -0.203 0.000 0.975 425 T HN 0.368 nan 8.240 nan 0.000 0.518 426 F N 0.687 120.668 119.950 0.053 0.000 2.378 426 F HA 0.584 5.118 4.527 0.013 0.000 0.319 426 F C 1.454 177.291 175.800 0.062 0.000 1.155 426 F CA -0.588 57.444 58.000 0.054 0.000 1.157 426 F CB 1.055 40.088 39.000 0.054 0.000 1.252 426 F HN -0.019 nan 8.300 nan 0.000 0.550 427 G N 1.310 110.284 108.800 0.291 0.000 5.061 427 G HA2 0.212 4.180 3.960 0.014 0.000 0.213 427 G HA3 0.212 4.180 3.960 0.014 0.000 0.213 427 G C -0.115 174.832 174.900 0.079 0.000 1.463 427 G CA -0.260 44.938 45.100 0.163 0.000 0.617 427 G HN 0.569 nan 8.290 nan 0.000 0.289 428 L N 0.693 121.961 121.223 0.074 0.000 2.062 428 L HA 0.808 5.156 4.340 0.014 0.000 0.202 428 L C 1.292 178.157 176.870 -0.008 0.000 1.079 428 L CA 2.277 57.133 54.840 0.025 0.000 0.755 428 L CB -0.141 41.958 42.059 0.066 0.000 0.913 428 L HN 0.447 nan 8.230 nan 0.000 0.445 429 A N -2.169 120.674 122.820 0.039 0.000 2.475 429 A HA 0.855 5.183 4.320 0.014 0.000 0.281 429 A C -0.732 176.883 177.584 0.052 0.000 1.263 429 A CA 0.196 52.239 52.037 0.011 0.000 0.776 429 A CB 1.150 20.215 19.000 0.109 0.000 1.347 429 A HN 0.418 nan 8.150 nan 0.000 0.443 430 S N -2.315 113.417 115.700 0.053 0.000 2.669 430 S HA 0.839 5.317 4.470 0.014 0.000 0.266 430 S C -0.373 174.374 174.600 0.244 0.000 1.149 430 S CA -0.175 58.125 58.200 0.167 0.000 0.842 430 S CB 0.749 63.979 63.200 0.050 0.000 1.160 430 S HN 2.450 nan 8.310 nan 0.000 0.487 431 G N -1.046 107.944 108.800 0.317 0.000 2.623 431 G HA2 0.693 4.661 3.960 0.014 0.000 0.290 431 G HA3 0.693 4.661 3.960 0.014 0.000 0.290 431 G C -2.026 173.010 174.900 0.227 0.000 1.437 431 G CA -0.229 45.061 45.100 0.317 0.000 0.798 431 G HN 1.627 nan 8.290 nan 0.000 0.488 432 V N 0.088 120.082 119.914 0.132 0.000 2.711 432 V HA 0.746 4.874 4.120 0.014 0.000 0.304 432 V C -1.770 174.353 176.094 0.049 0.000 1.097 432 V CA -0.945 61.456 62.300 0.167 0.000 0.906 432 V CB 1.432 33.339 31.823 0.140 0.000 1.015 432 V HN 0.615 nan 8.190 nan 0.000 0.427 433 F N 4.742 124.812 119.950 0.200 0.000 2.411 433 F HA 0.833 5.370 4.527 0.016 0.000 0.352 433 F C 0.450 176.385 175.800 0.225 0.000 1.123 433 F CA -0.016 58.086 58.000 0.170 0.000 1.044 433 F CB 2.051 41.133 39.000 0.136 0.000 1.135 433 F HN 0.598 nan 8.300 nan 0.000 0.461 434 T N 2.787 117.486 114.554 0.240 0.000 2.827 434 T HA 0.291 4.649 4.350 0.014 0.000 0.328 434 T C 0.272 175.009 174.700 0.062 0.000 1.598 434 T CA -0.656 61.542 62.100 0.163 0.000 1.043 434 T CB 1.331 70.223 68.868 0.040 0.000 1.447 434 T HN 0.576 nan 8.240 nan 0.000 0.491 435 R N 0.963 121.491 120.500 0.047 0.000 2.265 435 R HA 0.174 4.523 4.340 0.014 0.000 0.194 435 R C -0.060 176.230 176.300 -0.017 0.000 0.931 435 R CA 0.063 56.175 56.100 0.019 0.000 1.032 435 R CB -0.165 30.159 30.300 0.040 0.000 0.980 435 R HN 0.663 nan 8.270 nan 0.000 0.497 436 D N 1.079 121.454 120.400 -0.041 0.000 2.383 436 D HA -0.010 4.638 4.640 0.014 0.000 0.252 436 D C 1.385 177.643 176.300 -0.070 0.000 1.166 436 D CA -0.025 53.943 54.000 -0.053 0.000 0.879 436 D CB 0.788 41.544 40.800 -0.074 0.000 1.164 436 D HN -0.021 nan 8.370 nan 0.000 0.462 437 I N 2.915 123.465 120.570 -0.034 0.000 2.163 437 I HA -0.290 3.888 4.170 0.014 0.000 0.243 437 I C 1.638 177.770 176.117 0.024 0.000 1.085 437 I CA 1.222 62.517 61.300 -0.008 0.000 1.347 437 I CB 0.065 38.098 38.000 0.055 0.000 1.044 437 I HN 0.386 nan 8.210 nan 0.000 0.408 438 S N 0.619 116.329 115.700 0.017 0.000 2.356 438 S HA -0.233 4.245 4.470 0.014 0.000 0.223 438 S C 2.006 176.586 174.600 -0.034 0.000 1.032 438 S CA 1.661 59.875 58.200 0.022 0.000 1.005 438 S CB -0.443 62.757 63.200 -0.000 0.000 0.867 438 S HN 0.466 nan 8.310 nan 0.000 0.449 439 R N 1.437 121.874 120.500 -0.106 0.000 2.083 439 R HA -0.089 4.259 4.340 0.014 0.000 0.237 439 R C 2.364 178.549 176.300 -0.191 0.000 1.137 439 R CA 1.415 57.400 56.100 -0.192 0.000 0.951 439 R CB -0.580 29.524 30.300 -0.327 0.000 0.851 439 R HN 0.359 nan 8.270 nan 0.000 0.434 440 A N 0.525 123.222 122.820 -0.206 0.000 1.883 440 A HA -0.207 4.121 4.320 0.014 0.000 0.217 440 A C 1.906 179.331 177.584 -0.265 0.000 1.186 440 A CA 1.707 53.590 52.037 -0.256 0.000 0.624 440 A CB -0.837 17.958 19.000 -0.343 0.000 0.822 440 A HN 0.499 nan 8.150 nan 0.000 0.444 441 H N -1.323 117.713 119.070 -0.057 0.000 2.436 441 H HA -0.007 4.558 4.556 0.015 0.000 0.294 441 H C 2.237 177.538 175.328 -0.045 0.000 1.048 441 H CA 1.364 57.384 56.048 -0.047 0.000 1.353 441 H CB -0.169 29.570 29.762 -0.039 0.000 1.414 441 H HN 0.587 nan 8.280 nan 0.000 0.536 442 R N 0.883 121.415 120.500 0.053 0.000 2.070 442 R HA -0.101 4.247 4.340 0.014 0.000 0.233 442 R C 2.203 178.498 176.300 -0.007 0.000 1.137 442 R CA 1.438 57.545 56.100 0.012 0.000 0.945 442 R CB -0.308 29.982 30.300 -0.017 0.000 0.845 442 R HN -0.002 nan 8.270 nan 0.000 0.430 443 V N 1.247 121.141 119.914 -0.034 0.000 2.343 443 V HA -0.247 3.881 4.120 0.014 0.000 0.247 443 V C 2.505 178.593 176.094 -0.010 0.000 1.051 443 V CA 1.953 64.244 62.300 -0.015 0.000 1.036 443 V CB -0.736 31.091 31.823 0.007 0.000 0.654 443 V HN 0.606 nan 8.190 nan 0.000 0.451 444 A N -0.099 122.709 122.820 -0.019 0.000 1.908 444 A HA -0.174 4.154 4.320 0.014 0.000 0.218 444 A C 2.405 179.981 177.584 -0.014 0.000 1.181 444 A CA 2.223 54.244 52.037 -0.026 0.000 0.627 444 A CB -0.770 18.214 19.000 -0.026 0.000 0.818 444 A HN 0.600 nan 8.150 nan 0.000 0.445 445 A N -0.155 122.671 122.820 0.010 0.000 1.969 445 A HA -0.143 4.185 4.320 0.014 0.000 0.218 445 A C 1.810 179.403 177.584 0.014 0.000 1.169 445 A CA 1.660 53.707 52.037 0.016 0.000 0.635 445 A CB -0.445 18.570 19.000 0.024 0.000 0.810 445 A HN 0.541 nan 8.150 nan 0.000 0.445 446 N N -0.573 118.130 118.700 0.005 0.000 2.424 446 N HA 0.073 4.821 4.740 0.014 0.000 0.178 446 N C -0.167 175.343 175.510 -0.000 0.000 1.060 446 N CA 0.097 53.149 53.050 0.005 0.000 0.901 446 N CB -0.182 38.303 38.487 -0.004 0.000 0.979 446 N HN 0.239 nan 8.380 nan 0.000 0.451 447 L N 2.088 123.302 121.223 -0.014 0.000 2.410 447 L HA 0.059 4.407 4.340 0.014 0.000 0.273 447 L C 0.482 177.336 176.870 -0.026 0.000 1.144 447 L CA 0.188 55.012 54.840 -0.027 0.000 0.863 447 L CB 0.035 42.070 42.059 -0.040 0.000 1.140 447 L HN 0.050 nan 8.230 nan 0.000 0.463 448 E N 3.748 123.952 120.200 0.006 0.000 1.979 448 E HA 0.489 4.847 4.350 0.014 0.000 0.285 448 E C -0.418 176.150 176.600 -0.054 0.000 1.188 448 E CA -0.193 56.249 56.400 0.071 0.000 1.214 448 E CB 0.388 30.171 29.700 0.139 0.000 1.210 448 E HN 0.644 nan 8.360 nan 0.000 0.477 449 A N 0.002 122.574 122.820 -0.414 0.000 2.594 449 A HA 0.615 4.943 4.320 0.014 0.000 0.291 449 A C 1.036 177.969 177.584 -1.085 0.000 1.105 449 A CA -0.404 51.292 52.037 -0.568 0.000 0.694 449 A CB 1.092 19.955 19.000 -0.228 0.000 1.291 449 A HN 0.407 nan 8.150 nan 0.000 0.410 450 G N -0.407 107.920 108.800 -0.789 0.000 2.448 450 G HA2 0.294 4.262 3.960 0.014 0.000 0.219 450 G HA3 0.294 4.262 3.960 0.014 0.000 0.219 450 G C 0.524 175.228 174.900 -0.327 0.000 1.127 450 G CA 1.789 46.577 45.100 -0.521 0.000 0.766 450 G HN 0.886 nan 8.290 nan 0.000 0.552 451 T N -1.245 113.126 114.554 -0.305 0.000 2.909 451 T HA 0.457 4.815 4.350 0.014 0.000 0.299 451 T C -1.432 173.023 174.700 -0.407 0.000 1.073 451 T CA -0.499 61.401 62.100 -0.334 0.000 0.999 451 T CB 2.296 70.956 68.868 -0.347 0.000 1.098 451 T HN 0.076 nan 8.240 nan 0.000 0.477 452 C N 3.856 122.888 119.300 -0.446 0.000 2.446 452 C HA 0.700 5.168 4.460 0.014 0.000 0.329 452 C C -1.539 173.184 174.990 -0.445 0.000 1.166 452 C CA -0.858 57.937 59.018 -0.372 0.000 1.341 452 C CB -0.797 26.828 27.740 -0.191 0.000 1.970 452 C HN 0.896 nan 8.230 nan 0.000 0.452 453 Y N 5.563 125.736 120.300 -0.212 0.000 2.327 453 Y HA 0.590 5.149 4.550 0.015 0.000 0.336 453 Y C 0.652 176.423 175.900 -0.215 0.000 1.035 453 Y CA -0.566 57.392 58.100 -0.238 0.000 1.165 453 Y CB 0.675 38.922 38.460 -0.354 0.000 1.181 453 Y HN 0.489 nan 8.280 nan 0.000 0.494 454 I N 3.774 124.291 120.570 -0.088 0.000 2.328 454 I HA 0.193 4.372 4.170 0.014 0.000 0.287 454 I C -0.198 175.733 176.117 -0.309 0.000 1.012 454 I CA -0.487 60.694 61.300 -0.198 0.000 1.195 454 I CB 0.618 38.510 38.000 -0.180 0.000 1.350 454 I HN 0.809 nan 8.210 nan 0.000 0.464 455 N N 2.663 120.968 118.700 -0.658 0.000 2.754 455 N HA -0.189 4.559 4.740 0.014 0.000 0.248 455 N C -0.205 174.948 175.510 -0.594 0.000 1.093 455 N CA 0.984 53.478 53.050 -0.926 0.000 0.699 455 N CB -0.399 37.907 38.487 -0.302 0.000 1.016 455 N HN 0.757 nan 8.380 nan 0.000 0.552 456 T N -1.766 112.466 114.554 -0.538 0.000 2.661 456 T HA 0.550 4.908 4.350 0.014 0.000 0.303 456 T C -2.377 172.357 174.700 0.057 0.000 1.658 456 T CA -0.533 61.556 62.100 -0.019 0.000 0.974 456 T CB 0.999 69.845 68.868 -0.037 0.000 1.857 456 T HN 0.182 nan 8.240 nan 0.000 0.475 457 Y N -0.102 120.063 120.300 -0.225 0.000 2.604 457 Y HA 0.468 5.027 4.550 0.016 0.000 0.331 457 Y C 0.471 175.898 175.900 -0.788 0.000 1.158 457 Y CA 0.332 58.080 58.100 -0.587 0.000 1.056 457 Y CB 1.919 40.256 38.460 -0.205 0.000 1.330 457 Y HN 0.835 nan 8.280 nan 0.000 0.457 458 S N 1.796 116.733 115.700 -1.272 0.000 3.490 458 S HA -0.164 4.314 4.470 0.014 0.000 0.301 458 S C -0.365 173.994 174.600 -0.400 0.000 1.233 458 S CA 0.641 58.506 58.200 -0.558 0.000 0.914 458 S CB -1.318 61.798 63.200 -0.141 0.000 1.047 458 S HN 0.417 nan 8.310 nan 0.000 0.602 459 I N 1.596 121.916 120.570 -0.415 0.000 2.575 459 I HA 0.308 4.486 4.170 0.014 0.000 0.285 459 I C 0.886 176.991 176.117 -0.021 0.000 1.085 459 I CA 0.077 61.307 61.300 -0.117 0.000 1.403 459 I CB 1.133 39.119 38.000 -0.023 0.000 1.409 459 I HN 0.118 nan 8.210 nan 0.000 0.557 460 S N 5.969 121.642 115.700 -0.046 0.000 2.112 460 S HA 0.367 4.846 4.470 0.014 0.000 0.151 460 S C -2.291 172.265 174.600 -0.073 0.000 1.723 460 S CA -0.839 57.327 58.200 -0.058 0.000 1.263 460 S CB 0.497 63.690 63.200 -0.013 0.000 1.194 460 S HN 0.447 nan 8.310 nan 0.000 0.419 461 P HA 0.137 nan 4.420 nan 0.000 0.271 461 P C 1.186 178.336 177.300 -0.251 0.000 1.216 461 P CA -0.547 62.471 63.100 -0.136 0.000 0.771 461 P CB 0.662 32.298 31.700 -0.106 0.000 0.864 462 V N 0.777 120.496 119.914 -0.326 0.000 2.626 462 V HA -0.194 3.934 4.120 0.014 0.000 0.252 462 V C 1.507 177.116 176.094 -0.807 0.000 1.067 462 V CA 1.425 63.380 62.300 -0.575 0.000 1.081 462 V CB -1.463 29.965 31.823 -0.659 0.000 0.686 462 V HN 0.358 nan 8.190 nan 0.000 0.468 463 E N 1.316 121.184 120.200 -0.552 0.000 2.333 463 E HA 0.021 4.379 4.350 0.014 0.000 0.198 463 E C 0.726 177.199 176.600 -0.213 0.000 1.007 463 E CA 1.019 57.190 56.400 -0.382 0.000 0.845 463 E CB -0.189 29.436 29.700 -0.124 0.000 0.766 463 E HN 0.817 nan 8.360 nan 0.000 0.507 464 V N -3.098 116.695 119.914 -0.200 0.000 2.914 464 V HA 0.588 4.716 4.120 0.014 0.000 0.314 464 V C -2.814 173.232 176.094 -0.079 0.000 1.084 464 V CA -3.179 59.064 62.300 -0.095 0.000 0.963 464 V CB 2.098 33.880 31.823 -0.068 0.000 1.025 464 V HN -0.256 nan 8.190 nan 0.000 0.432 465 P HA 0.448 nan 4.420 nan 0.000 0.274 465 P C -1.307 176.043 177.300 0.083 0.000 1.237 465 P CA 0.009 63.134 63.100 0.042 0.000 0.793 465 P CB 0.382 32.129 31.700 0.078 0.000 0.977 466 F N 0.558 120.458 119.950 -0.084 0.000 2.573 466 F HA 0.717 5.251 4.527 0.011 0.000 0.316 466 F C -0.475 175.300 175.800 -0.042 0.000 1.148 466 F CA 0.002 57.952 58.000 -0.083 0.000 0.940 466 F CB 1.597 40.528 39.000 -0.115 0.000 1.214 466 F HN 0.611 nan 8.300 nan 0.000 0.448 467 G N 2.333 110.647 108.800 -0.809 0.000 2.342 467 G HA2 0.488 4.457 3.960 0.014 0.000 0.297 467 G HA3 0.488 4.457 3.960 0.014 0.000 0.297 467 G C -1.378 173.276 174.900 -0.409 0.000 1.313 467 G CA -0.228 44.421 45.100 -0.752 0.000 0.830 467 G HN 1.057 nan 8.290 nan 0.000 0.506 468 G N -1.520 107.145 108.800 -0.224 0.000 2.462 468 G HA2 0.600 4.568 3.960 0.014 0.000 0.319 468 G HA3 0.600 4.568 3.960 0.014 0.000 0.319 468 G C -1.275 173.748 174.900 0.206 0.000 1.171 468 G CA -0.390 44.685 45.100 -0.042 0.000 0.920 468 G HN 0.399 nan 8.290 nan 0.000 0.499 469 Y N 0.071 120.361 120.300 -0.016 0.000 2.568 469 Y HA 0.446 5.002 4.550 0.011 0.000 0.327 469 Y C 1.356 177.280 175.900 0.041 0.000 1.163 469 Y CA -1.285 56.827 58.100 0.019 0.000 1.219 469 Y CB 1.491 39.962 38.460 0.018 0.000 1.308 469 Y HN 0.831 nan 8.280 nan 0.000 0.503 470 K N -0.414 120.095 120.400 0.181 0.000 2.102 470 K HA -0.322 4.007 4.320 0.014 0.000 0.126 470 K C 0.873 177.529 176.600 0.094 0.000 1.412 470 K CA 1.997 58.351 56.287 0.111 0.000 0.569 470 K CB -0.986 31.581 32.500 0.112 0.000 0.531 470 K HN 0.663 nan 8.250 nan 0.000 0.961 471 M N 0.977 120.611 119.600 0.056 0.000 2.682 471 M HA -0.017 4.471 4.480 0.014 0.000 0.235 471 M C 0.963 177.308 176.300 0.075 0.000 1.114 471 M CA 0.734 56.045 55.300 0.019 0.000 1.053 471 M CB -0.010 32.542 32.600 -0.080 0.000 1.599 471 M HN 0.298 nan 8.290 nan 0.000 0.520 472 S N 0.473 116.255 115.700 0.137 0.000 2.593 472 S HA 0.320 4.799 4.470 0.014 0.000 0.217 472 S C 0.894 175.502 174.600 0.013 0.000 0.966 472 S CA 0.437 58.724 58.200 0.145 0.000 0.914 472 S CB -0.010 63.287 63.200 0.161 0.000 0.776 472 S HN 0.790 nan 8.310 nan 0.000 0.523 473 G N 1.386 110.157 108.800 -0.048 0.000 2.498 473 G HA2 0.082 4.051 3.960 0.014 0.000 0.651 473 G HA3 0.082 4.051 3.960 0.014 0.000 0.651 473 G C -1.080 173.726 174.900 -0.155 0.000 1.284 473 G CA -0.583 44.371 45.100 -0.244 0.000 0.950 473 G HN 0.518 nan 8.290 nan 0.000 0.511 474 F N -1.871 118.040 119.950 -0.065 0.000 2.645 474 F HA 0.935 5.470 4.527 0.012 0.000 0.310 474 F C 0.549 176.215 175.800 -0.223 0.000 1.102 474 F CA -0.521 57.415 58.000 -0.107 0.000 0.952 474 F CB 1.420 40.380 39.000 -0.068 0.000 1.326 474 F HN 2.484 nan 8.300 nan 0.000 0.456 475 G N 1.442 110.187 108.800 -0.092 0.000 2.619 475 G HA2 0.347 4.315 3.960 0.014 0.000 0.686 475 G HA3 0.347 4.315 3.960 0.014 0.000 0.686 475 G C -1.781 172.781 174.900 -0.562 0.000 1.256 475 G CA -1.314 43.346 45.100 -0.733 0.000 0.826 475 G HN 0.787 nan 8.290 nan 0.000 0.619 476 R N 0.031 120.138 120.500 -0.657 0.000 2.854 476 R HA 0.818 5.166 4.340 0.014 0.000 0.271 476 R C -0.540 175.734 176.300 -0.044 0.000 0.994 476 R CA -0.925 55.058 56.100 -0.196 0.000 0.945 476 R CB 1.847 32.171 30.300 0.039 0.000 1.194 476 R HN 0.702 nan 8.270 nan 0.000 0.476 477 E N 0.951 121.171 120.200 0.033 0.000 2.288 477 E HA 0.449 4.808 4.350 0.014 0.000 0.268 477 E C -0.997 175.590 176.600 -0.022 0.000 0.885 477 E CA -0.497 55.944 56.400 0.068 0.000 0.767 477 E CB 1.174 30.947 29.700 0.122 0.000 1.220 477 E HN 0.482 nan 8.360 nan 0.000 0.427 478 N N 0.624 119.296 118.700 -0.046 0.000 5.901 478 N HA -0.147 4.601 4.740 0.014 0.000 0.387 478 N C 0.153 175.675 175.510 0.020 0.000 1.106 478 N CA 1.261 54.232 53.050 -0.131 0.000 2.316 478 N CB -0.901 37.296 38.487 -0.483 0.000 0.641 478 N HN 0.968 nan 8.380 nan 0.000 0.638 479 G N -0.356 108.352 108.800 -0.152 0.000 2.752 479 G HA2 -0.301 3.667 3.960 0.014 0.000 0.234 479 G HA3 -0.301 3.667 3.960 0.014 0.000 0.234 479 G C 0.541 175.598 174.900 0.262 0.000 1.367 479 G CA 0.815 45.921 45.100 0.010 0.000 0.879 479 G HN 0.730 nan 8.290 nan 0.000 0.563 480 Q N -0.387 119.544 119.800 0.218 0.000 2.269 480 Q HA 0.301 4.649 4.340 0.014 0.000 0.201 480 Q C 3.094 179.216 176.000 0.203 0.000 0.946 480 Q CA 1.395 57.323 55.803 0.208 0.000 0.877 480 Q CB -0.072 28.742 28.738 0.127 0.000 0.963 480 Q HN 1.003 nan 8.270 nan 0.000 0.472 481 A N 1.039 123.970 122.820 0.185 0.000 1.978 481 A HA -0.189 4.139 4.320 0.014 0.000 0.220 481 A C 2.196 179.937 177.584 0.261 0.000 1.170 481 A CA 1.807 53.953 52.037 0.183 0.000 0.636 481 A CB -0.920 18.198 19.000 0.198 0.000 0.810 481 A HN 0.292 nan 8.150 nan 0.000 0.448 482 T N 0.054 114.824 114.554 0.360 0.000 2.803 482 T HA -0.160 4.198 4.350 0.014 0.000 0.269 482 T C 1.951 176.894 174.700 0.405 0.000 1.052 482 T CA 1.702 64.080 62.100 0.464 0.000 1.136 482 T CB -0.829 68.271 68.868 0.386 0.000 0.864 482 T HN 0.756 nan 8.240 nan 0.000 0.467 483 V N 1.490 121.589 119.914 0.308 0.000 2.469 483 V HA -0.196 3.932 4.120 0.014 0.000 0.251 483 V C 1.720 177.892 176.094 0.130 0.000 1.064 483 V CA 2.042 64.478 62.300 0.226 0.000 1.066 483 V CB -0.650 31.288 31.823 0.192 0.000 0.667 483 V HN 0.292 nan 8.190 nan 0.000 0.461 484 D N -0.574 119.821 120.400 -0.009 0.000 2.312 484 D HA -0.063 4.586 4.640 0.014 0.000 0.211 484 D C 1.650 177.750 176.300 -0.333 0.000 0.964 484 D CA 1.345 55.228 54.000 -0.194 0.000 0.877 484 D CB -0.247 40.360 40.800 -0.323 0.000 0.924 484 D HN 0.723 nan 8.370 nan 0.000 0.515 485 Y N -1.464 118.857 120.300 0.035 0.000 2.466 485 Y HA 0.068 4.630 4.550 0.020 0.000 0.272 485 Y C 0.770 176.484 175.900 -0.310 0.000 1.169 485 Y CA 0.230 58.265 58.100 -0.108 0.000 1.285 485 Y CB 0.042 38.408 38.460 -0.157 0.000 1.078 485 Y HN -0.028 nan 8.280 nan 0.000 0.523 486 Y N -0.873 119.476 120.300 0.081 0.000 2.675 486 Y HA 0.283 4.838 4.550 0.009 0.000 0.248 486 Y C 0.460 176.352 175.900 -0.013 0.000 1.161 486 Y CA -0.661 57.452 58.100 0.022 0.000 1.203 486 Y CB 0.581 39.053 38.460 0.019 0.000 1.262 486 Y HN -0.068 nan 8.280 nan 0.000 0.544 487 S N -0.056 115.686 115.700 0.071 0.000 2.607 487 S HA 0.753 5.231 4.470 0.014 0.000 0.273 487 S C -1.240 173.350 174.600 -0.017 0.000 1.148 487 S CA -0.968 57.252 58.200 0.032 0.000 0.833 487 S CB 2.528 65.763 63.200 0.058 0.000 1.130 487 S HN 0.184 nan 8.310 nan 0.000 0.470 488 Q N 0.586 120.383 119.800 -0.006 0.000 2.421 488 Q HA 0.668 5.017 4.340 0.014 0.000 0.280 488 Q C -1.587 174.422 176.000 0.014 0.000 1.085 488 Q CA -1.080 54.723 55.803 -0.000 0.000 0.807 488 Q CB 1.645 30.385 28.738 0.003 0.000 1.405 488 Q HN 0.675 nan 8.270 nan 0.000 0.419 489 L N 1.958 123.188 121.223 0.011 0.000 2.276 489 L HA 0.473 4.821 4.340 0.014 0.000 0.286 489 L C -0.174 176.699 176.870 0.005 0.000 1.061 489 L CA -0.545 54.302 54.840 0.012 0.000 0.807 489 L CB 1.162 43.223 42.059 0.003 0.000 1.177 489 L HN 0.606 nan 8.230 nan 0.000 0.429 490 K N 2.381 122.784 120.400 0.006 0.000 2.213 490 K HA 0.354 4.682 4.320 0.014 0.000 0.270 490 K C -0.749 175.813 176.600 -0.063 0.000 1.002 490 K CA -0.460 55.815 56.287 -0.019 0.000 0.868 490 K CB 1.266 33.761 32.500 -0.007 0.000 1.093 490 K HN 0.450 nan 8.250 nan 0.000 0.454 491 T N 3.626 118.125 114.554 -0.091 0.000 2.728 491 T HA 0.220 4.578 4.350 0.014 0.000 0.296 491 T C -0.636 173.921 174.700 -0.239 0.000 0.940 491 T CA -0.507 61.506 62.100 -0.145 0.000 1.013 491 T CB 0.749 69.554 68.868 -0.106 0.000 0.912 491 T HN 0.296 nan 8.240 nan 0.000 0.484 492 V N 5.959 125.611 119.914 -0.437 0.000 2.384 492 V HA 0.464 4.592 4.120 0.014 0.000 0.287 492 V C 0.004 175.775 176.094 -0.537 0.000 1.020 492 V CA -0.780 61.172 62.300 -0.580 0.000 0.850 492 V CB 1.249 32.454 31.823 -1.029 0.000 0.987 492 V HN 0.796 nan 8.190 nan 0.000 0.436 493 I N 5.476 125.834 120.570 -0.354 0.000 2.355 493 I HA 0.437 4.615 4.170 0.014 0.000 0.288 493 I C -0.347 175.581 176.117 -0.315 0.000 0.999 493 I CA -0.650 60.468 61.300 -0.303 0.000 1.163 493 I CB 1.910 39.794 38.000 -0.194 0.000 1.316 493 I HN 0.462 nan 8.210 nan 0.000 0.454 494 V N 6.253 125.891 119.914 -0.459 0.000 2.334 494 V HA 0.416 4.544 4.120 0.014 0.000 0.281 494 V C -0.160 175.764 176.094 -0.283 0.000 1.016 494 V CA -0.449 61.598 62.300 -0.422 0.000 0.832 494 V CB 1.481 32.967 31.823 -0.561 0.000 0.999 494 V HN 0.762 nan 8.190 nan 0.000 0.439 495 E N 6.243 126.357 120.200 -0.143 0.000 2.265 495 E HA 0.185 4.543 4.350 0.014 0.000 0.272 495 E C 0.584 177.175 176.600 -0.016 0.000 1.067 495 E CA 0.089 56.451 56.400 -0.063 0.000 0.900 495 E CB 1.111 30.785 29.700 -0.043 0.000 1.017 495 E HN 0.732 nan 8.360 nan 0.000 0.431 496 M N 3.081 122.698 119.600 0.028 0.000 2.556 496 M HA 0.217 4.705 4.480 0.014 0.000 0.245 496 M C 0.868 177.199 176.300 0.051 0.000 1.128 496 M CA 0.528 55.872 55.300 0.074 0.000 1.069 496 M CB 0.010 32.688 32.600 0.130 0.000 1.469 496 M HN 0.548 nan 8.290 nan 0.000 0.494 497 G N -0.602 108.216 108.800 0.030 0.000 3.356 497 G HA2 0.315 4.284 3.960 0.014 0.000 0.178 497 G HA3 0.315 4.284 3.960 0.014 0.000 0.178 497 G C -0.914 173.994 174.900 0.014 0.000 1.130 497 G CA -0.353 44.761 45.100 0.023 0.000 0.800 497 G HN 0.127 nan 8.290 nan 0.000 0.669 498 D N -0.182 120.223 120.400 0.010 0.000 2.332 498 D HA 0.469 5.117 4.640 0.014 0.000 0.252 498 D C -0.074 176.228 176.300 0.002 0.000 1.050 498 D CA -0.227 53.777 54.000 0.006 0.000 0.970 498 D CB 2.231 43.035 40.800 0.006 0.000 1.141 498 D HN 0.035 nan 8.370 nan 0.000 0.485 499 V N 1.697 121.613 119.914 0.003 0.000 2.530 499 V HA 0.040 4.168 4.120 0.014 0.000 0.282 499 V C 0.242 176.334 176.094 -0.003 0.000 1.048 499 V CA -0.377 61.923 62.300 0.001 0.000 0.997 499 V CB 0.943 32.771 31.823 0.008 0.000 0.987 499 V HN 0.346 nan 8.190 nan 0.000 0.477 500 D N 3.302 123.696 120.400 -0.010 0.000 2.325 500 D HA 0.297 4.945 4.640 0.014 0.000 0.251 500 D C -0.049 176.235 176.300 -0.027 0.000 1.196 500 D CA 0.443 54.430 54.000 -0.021 0.000 0.866 500 D CB 1.572 42.356 40.800 -0.026 0.000 1.101 500 D HN 0.531 nan 8.370 nan 0.000 0.476 501 S N 2.183 117.858 115.700 -0.042 0.000 2.541 501 S HA 0.366 4.844 4.470 0.014 0.000 0.280 501 S C 0.693 175.194 174.600 -0.164 0.000 1.112 501 S CA -0.712 57.456 58.200 -0.055 0.000 0.925 501 S CB 0.991 64.201 63.200 0.017 0.000 1.067 501 S HN 0.370 nan 8.310 nan 0.000 0.479 502 L N 3.272 124.264 121.223 -0.385 0.000 2.567 502 L HA 0.370 4.718 4.340 0.014 0.000 0.225 502 L C -0.638 175.810 176.870 -0.704 0.000 1.119 502 L CA 0.299 54.761 54.840 -0.630 0.000 0.871 502 L CB -0.111 41.392 42.059 -0.927 0.000 1.036 502 L HN 0.493 nan 8.230 nan 0.000 0.459 503 F N 0.000 119.945 119.950 -0.008 0.000 2.286 503 F HA 0.000 4.535 4.527 0.013 0.000 0.279 503 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 503 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 503 F HN 0.000 nan 8.300 nan 0.000 0.574