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 2bjj_1_X DATA FIRST_RESID 1 DATA SEQUENCE GRRRRSVQWc AVSQPEATKc FQWQRNMRRV RGPPVScIKR DSPIQcIQAI DATA SEQUENCE AENRADAVTL DGGFIYEAGL APYKLRPVAA EVYGTERQPR THYYAVAVVK DATA SEQUENCE KGGSFQLNEL QGLKScHTGL RRTAGWNVPI GTLRPFLNWT GPPEPIEAAV DATA SEQUENCE ARFFSAScVP GADKGQFPNL cRLcAGTGEN KcAFSSQEPY FSYSGAFKcL DATA SEQUENCE RDGAGDVAFI RESTVFEDLS DEAERDEYEL LcPDNTRKPV DKFKDcHLAR DATA SEQUENCE VPSHAVVARS VNGKEDAIWN LLRQAQEKFG KDKSPKFQLF GSPSGQKDLL DATA SEQUENCE FKDSAIGFSR VPPRIDSGLY LGSGYFTAIQ NLRKSEEEVA ARRARVVWcA DATA SEQUENCE VGEQELRKcN QWSGLSEGSV TcSSASTTED cIALVLKGEA DAMSLDGGYV DATA SEQUENCE YTAGKcGLVP VLAENYKSQQ SSDPDPNcVD RPVEGYLAVA VVRRSDTSLT DATA SEQUENCE WNSVKGKKSc HTAVDRTAGW NIPMGLLFNQ TGScKFDEYF SQScAPGSDP DATA SEQUENCE RSNLcALcIG DEQGENKcVP NSNERYYGYT GAFRcLAENA GDVAFVKDVT DATA SEQUENCE VLQNTDGNNN DAWAKDLKLA DFALLcLDGK RKPVTEARSc HLAMAPNHAV DATA SEQUENCE VSRMDKVERL KQVLLHQQAK FGRNGSDcPD KFcLFQSETK NLLFNDNTEc DATA SEQUENCE LARLHGKTTY EKYLGPQYVA GITNLKKcST SPLLEAcEFL RK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 R N -0.674 119.827 120.500 0.002 0.000 3.076 2 R HA 0.854 5.193 4.340 -0.003 0.000 0.239 2 R C -1.068 175.232 176.300 0.001 0.000 1.392 2 R CA -0.838 55.263 56.100 0.002 0.000 1.044 2 R CB 2.045 32.347 30.300 0.004 0.000 1.389 2 R HN 0.683 nan 8.270 nan 0.000 0.498 3 R N 0.447 120.948 120.500 0.001 0.000 2.561 3 R HA 0.344 4.682 4.340 -0.003 0.000 0.266 3 R C -1.982 174.318 176.300 0.000 0.000 1.091 3 R CA -0.681 55.419 56.100 -0.000 0.000 0.927 3 R CB 1.393 31.692 30.300 -0.001 0.000 1.240 3 R HN 0.400 nan 8.270 nan 0.000 0.449 4 R N 2.740 123.239 120.500 -0.002 0.000 2.625 4 R HA 0.283 4.622 4.340 -0.003 0.000 0.286 4 R C 0.352 176.648 176.300 -0.007 0.000 1.406 4 R CA -0.814 55.285 56.100 -0.002 0.000 1.052 4 R CB 0.637 30.937 30.300 0.001 0.000 1.203 4 R HN 0.797 nan 8.270 nan 0.000 0.502 5 R N 1.495 121.991 120.500 -0.006 0.000 2.122 5 R HA 0.016 4.354 4.340 -0.003 0.000 0.236 5 R C -0.321 175.970 176.300 -0.014 0.000 1.129 5 R CA 2.135 58.230 56.100 -0.009 0.000 0.925 5 R CB -0.131 30.165 30.300 -0.006 0.000 0.850 5 R HN 0.506 nan 8.270 nan 0.000 0.431 6 S N -3.932 111.761 115.700 -0.012 0.000 2.707 6 S HA 0.307 4.775 4.470 -0.003 0.000 0.268 6 S C -2.041 172.555 174.600 -0.007 0.000 1.004 6 S CA -0.392 57.796 58.200 -0.020 0.000 0.902 6 S CB 0.693 63.876 63.200 -0.027 0.000 1.157 6 S HN 0.010 nan 8.310 nan 0.000 0.468 7 V N 2.730 122.641 119.914 -0.005 0.000 2.394 7 V HA 0.440 4.558 4.120 -0.003 0.000 0.282 7 V C -0.261 175.864 176.094 0.052 0.000 1.031 7 V CA -0.285 62.036 62.300 0.035 0.000 0.881 7 V CB 1.443 33.322 31.823 0.093 0.000 0.982 7 V HN 0.753 nan 8.190 nan 0.000 0.451 8 Q N 4.875 124.698 119.800 0.039 0.000 2.406 8 Q HA 0.198 4.536 4.340 -0.003 0.000 0.242 8 Q C -0.731 175.303 176.000 0.057 0.000 1.036 8 Q CA -0.107 55.721 55.803 0.041 0.000 0.904 8 Q CB 1.186 29.926 28.738 0.003 0.000 1.244 8 Q HN 0.704 nan 8.270 nan 0.000 0.478 9 W N 3.146 124.421 121.300 -0.042 0.000 2.316 9 W HA 0.237 4.895 4.660 -0.003 0.000 0.311 9 W C -0.522 175.978 176.519 -0.032 0.000 1.217 9 W CA -0.994 56.349 57.345 -0.004 0.000 1.199 9 W CB 1.391 30.888 29.460 0.061 0.000 1.202 9 W HN 0.525 nan 8.180 nan 0.000 0.528 10 c N 6.233 124.794 118.600 -0.065 0.000 2.303 10 c HA 0.655 5.223 4.570 -0.003 0.000 0.341 10 c C 0.618 174.770 174.090 0.104 0.000 1.244 10 c CA -0.289 56.033 56.329 -0.010 0.000 1.765 10 c CB -1.193 41.250 42.510 -0.112 0.000 2.379 10 c HN 0.583 nan 8.230 nan 0.000 0.530 11 A N 4.180 127.047 122.820 0.078 0.000 2.302 11 A HA 0.561 4.880 4.320 -0.003 0.000 0.285 11 A C 0.680 178.267 177.584 0.006 0.000 1.105 11 A CA -0.041 52.025 52.037 0.048 0.000 0.816 11 A CB 0.685 19.676 19.000 -0.016 0.000 1.067 11 A HN 1.660 nan 8.150 nan 0.000 0.489 12 V N -0.654 119.262 119.914 0.004 0.000 3.319 12 V HA 0.513 4.632 4.120 -0.003 0.000 0.317 12 V C 0.181 176.264 176.094 -0.019 0.000 1.411 12 V CA 0.693 62.984 62.300 -0.014 0.000 1.112 12 V CB -1.776 30.039 31.823 -0.012 0.000 1.031 12 V HN 1.545 nan 8.190 nan 0.000 0.448 13 S N -2.138 113.554 115.700 -0.014 0.000 2.663 13 S HA 0.321 4.789 4.470 -0.003 0.000 0.264 13 S C 0.070 174.669 174.600 -0.003 0.000 1.112 13 S CA -0.389 57.802 58.200 -0.015 0.000 0.823 13 S CB 1.555 64.741 63.200 -0.023 0.000 1.111 13 S HN -0.017 nan 8.310 nan 0.000 0.476 14 Q N 0.310 120.114 119.800 0.007 0.000 2.049 14 Q HA 0.135 4.473 4.340 -0.003 0.000 0.198 14 Q C -0.989 175.032 176.000 0.036 0.000 0.971 14 Q CA 1.912 57.733 55.803 0.030 0.000 0.833 14 Q CB -1.741 27.018 28.738 0.036 0.000 0.896 14 Q HN 0.613 nan 8.270 nan 0.000 0.434 15 P HA -0.111 nan 4.420 nan 0.000 0.220 15 P C 0.961 178.277 177.300 0.027 0.000 1.148 15 P CA 1.105 64.228 63.100 0.037 0.000 0.803 15 P CB -0.024 31.696 31.700 0.034 0.000 0.782 16 E N -0.170 120.036 120.200 0.010 0.000 2.031 16 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 16 E C 2.132 178.701 176.600 -0.052 0.000 0.994 16 E CA 1.366 57.761 56.400 -0.008 0.000 0.800 16 E CB -0.629 29.070 29.700 -0.002 0.000 0.752 16 E HN 0.127 nan 8.360 nan 0.000 0.447 17 A N 1.043 123.809 122.820 -0.090 0.000 1.892 17 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 17 A C 2.425 179.840 177.584 -0.281 0.000 1.188 17 A CA 2.304 54.173 52.037 -0.281 0.000 0.631 17 A CB -1.137 17.759 19.000 -0.173 0.000 0.822 17 A HN 0.228 nan 8.150 nan 0.000 0.447 18 T N -0.477 114.095 114.554 0.031 0.000 2.635 18 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 18 T C 1.997 176.766 174.700 0.116 0.000 1.040 18 T CA 1.930 64.132 62.100 0.170 0.000 1.156 18 T CB -0.227 68.719 68.868 0.129 0.000 0.863 18 T HN 0.644 nan 8.240 nan 0.000 0.430 19 K N 0.009 120.451 120.400 0.070 0.000 2.097 19 K HA -0.085 4.234 4.320 -0.003 0.000 0.205 19 K C 2.629 179.292 176.600 0.106 0.000 1.050 19 K CA 1.198 57.559 56.287 0.124 0.000 0.938 19 K CB -0.495 32.074 32.500 0.115 0.000 0.718 19 K HN 0.381 nan 8.250 nan 0.000 0.442 20 c N 0.534 119.130 118.600 -0.007 0.000 2.435 20 c HA -0.032 4.536 4.570 -0.003 0.000 0.279 20 c C 2.221 176.257 174.090 -0.091 0.000 1.321 20 c CA 0.287 56.604 56.329 -0.020 0.000 1.752 20 c CB -1.211 41.201 42.510 -0.164 0.000 1.959 20 c HN 0.506 nan 8.230 nan 0.000 0.500 21 F N 1.639 121.600 119.950 0.018 0.000 2.206 21 F HA -0.033 4.492 4.527 -0.003 0.000 0.298 21 F C 2.616 178.352 175.800 -0.107 0.000 1.090 21 F CA 1.730 59.705 58.000 -0.041 0.000 1.323 21 F CB -0.984 37.999 39.000 -0.028 0.000 1.028 21 F HN 0.432 nan 8.300 nan 0.000 0.492 22 Q N -1.179 118.648 119.800 0.045 0.000 2.311 22 Q HA -0.182 4.156 4.340 -0.003 0.000 0.203 22 Q C 2.012 177.680 176.000 -0.553 0.000 0.954 22 Q CA 1.053 56.754 55.803 -0.169 0.000 0.885 22 Q CB -0.952 27.726 28.738 -0.099 0.000 0.963 22 Q HN 0.440 nan 8.270 nan 0.000 0.471 23 W N 2.248 123.059 121.300 -0.815 0.000 2.379 23 W HA -0.142 4.516 4.660 -0.003 0.000 0.307 23 W C 2.218 178.444 176.519 -0.488 0.000 1.200 23 W CA 1.714 58.478 57.345 -0.968 0.000 1.297 23 W CB -0.619 28.582 29.460 -0.432 0.000 1.140 23 W HN 0.394 nan 8.180 nan 0.000 0.507 24 Q N 0.709 120.362 119.800 -0.246 0.000 2.062 24 Q HA -0.312 4.027 4.340 -0.003 0.000 0.209 24 Q C 2.408 178.300 176.000 -0.179 0.000 0.996 24 Q CA 3.272 58.926 55.803 -0.248 0.000 0.859 24 Q CB -0.516 28.172 28.738 -0.084 0.000 0.920 24 Q HN 0.498 nan 8.270 nan 0.000 0.415 25 R N -0.486 119.930 120.500 -0.140 0.000 2.115 25 R HA -0.034 4.304 4.340 -0.003 0.000 0.226 25 R C 1.659 177.898 176.300 -0.101 0.000 1.100 25 R CA 1.548 57.586 56.100 -0.103 0.000 0.980 25 R CB -0.561 29.692 30.300 -0.079 0.000 0.875 25 R HN 0.345 nan 8.270 nan 0.000 0.445 26 N N 0.163 118.751 118.700 -0.185 0.000 2.381 26 N HA -0.051 4.687 4.740 -0.003 0.000 0.182 26 N C 1.606 177.187 175.510 0.117 0.000 1.025 26 N CA 1.064 54.047 53.050 -0.112 0.000 0.888 26 N CB 0.033 38.208 38.487 -0.520 0.000 0.965 26 N HN 0.289 nan 8.380 nan 0.000 0.438 27 M N 0.433 120.045 119.600 0.021 0.000 2.236 27 M HA -0.022 4.456 4.480 -0.003 0.000 0.266 27 M C 2.114 178.430 176.300 0.027 0.000 1.070 27 M CA 0.852 56.193 55.300 0.067 0.000 1.137 27 M CB -0.713 31.819 32.600 -0.113 0.000 1.378 27 M HN 0.076 nan 8.290 nan 0.000 0.426 28 R N 0.020 120.508 120.500 -0.020 0.000 2.066 28 R HA -0.126 4.212 4.340 -0.003 0.000 0.232 28 R C 2.452 178.759 176.300 0.013 0.000 1.131 28 R CA 1.187 57.278 56.100 -0.015 0.000 0.955 28 R CB -0.188 30.093 30.300 -0.032 0.000 0.851 28 R HN 0.216 nan 8.270 nan 0.000 0.432 29 R N 0.652 121.169 120.500 0.028 0.000 2.073 29 R HA -0.085 4.253 4.340 -0.003 0.000 0.234 29 R C 1.656 177.995 176.300 0.065 0.000 1.134 29 R CA 1.579 57.706 56.100 0.045 0.000 0.952 29 R CB -0.460 29.871 30.300 0.052 0.000 0.850 29 R HN 0.141 nan 8.270 nan 0.000 0.433 30 V N 1.475 121.454 119.914 0.109 0.000 3.510 30 V HA -0.028 4.091 4.120 -0.003 0.000 0.270 30 V C 1.138 177.257 176.094 0.041 0.000 1.201 30 V CA 1.141 63.491 62.300 0.083 0.000 1.166 30 V CB -0.821 31.064 31.823 0.104 0.000 0.825 30 V HN 0.501 nan 8.190 nan 0.000 0.484 31 R N -0.212 120.310 120.500 0.037 0.000 3.840 31 R HA -0.144 4.194 4.340 -0.003 0.000 0.464 31 R C 0.812 177.118 176.300 0.010 0.000 0.986 31 R CA 0.934 57.044 56.100 0.015 0.000 1.305 31 R CB -1.948 28.357 30.300 0.008 0.000 1.950 31 R HN 0.588 nan 8.270 nan 0.000 0.526 32 G N 0.166 108.979 108.800 0.023 0.000 2.631 32 G HA2 0.413 4.371 3.960 -0.003 0.000 0.271 32 G HA3 0.413 4.371 3.960 -0.003 0.000 0.271 32 G C -2.125 172.772 174.900 -0.006 0.000 1.302 32 G CA -0.543 44.566 45.100 0.015 0.000 1.002 32 G HN 0.173 nan 8.290 nan 0.000 0.519 33 P HA 0.198 nan 4.420 nan 0.000 0.269 33 P C -2.302 174.950 177.300 -0.081 0.000 1.209 33 P CA -0.766 62.313 63.100 -0.035 0.000 0.776 33 P CB 0.468 32.153 31.700 -0.026 0.000 0.876 34 P HA 0.134 nan 4.420 nan 0.000 0.280 34 P C -1.031 176.165 177.300 -0.174 0.000 1.244 34 P CA -0.007 63.020 63.100 -0.121 0.000 0.784 34 P CB 0.936 32.592 31.700 -0.073 0.000 0.913 35 V N 2.863 122.606 119.914 -0.285 0.000 2.588 35 V HA 0.569 4.688 4.120 -0.003 0.000 0.304 35 V C -0.309 175.652 176.094 -0.222 0.000 1.042 35 V CA -0.372 61.730 62.300 -0.331 0.000 0.877 35 V CB 1.966 33.317 31.823 -0.787 0.000 0.996 35 V HN 0.823 nan 8.190 nan 0.000 0.425 36 S N 5.982 121.625 115.700 -0.095 0.000 2.607 36 S HA 0.746 5.214 4.470 -0.003 0.000 0.303 36 S C -0.535 174.073 174.600 0.013 0.000 1.086 36 S CA -0.678 57.509 58.200 -0.022 0.000 0.995 36 S CB 1.625 64.831 63.200 0.011 0.000 1.084 36 S HN 0.900 nan 8.310 nan 0.000 0.507 37 c N 1.767 120.376 118.600 0.016 0.000 2.411 37 c HA 0.786 5.354 4.570 -0.003 0.000 0.330 37 c C -0.282 173.806 174.090 -0.004 0.000 1.224 37 c CA -0.612 55.686 56.329 -0.052 0.000 1.770 37 c CB -0.044 42.230 42.510 -0.393 0.000 2.297 37 c HN 0.837 nan 8.230 nan 0.000 0.507 38 I N 2.449 123.017 120.570 -0.004 0.000 2.846 38 I HA 0.536 4.704 4.170 -0.003 0.000 0.307 38 I C -0.160 175.949 176.117 -0.012 0.000 1.053 38 I CA -0.300 61.005 61.300 0.008 0.000 1.050 38 I CB 1.391 39.395 38.000 0.006 0.000 1.239 38 I HN 0.388 nan 8.210 nan 0.000 0.439 39 K N 4.675 125.077 120.400 0.005 0.000 2.345 39 K HA 0.630 4.948 4.320 -0.003 0.000 0.255 39 K C -0.940 175.658 176.600 -0.004 0.000 0.934 39 K CA -0.677 55.610 56.287 -0.001 0.000 0.801 39 K CB 1.721 34.237 32.500 0.027 0.000 1.137 39 K HN 0.474 nan 8.250 nan 0.000 0.424 40 R N 1.397 121.888 120.500 -0.015 0.000 2.947 40 R HA 0.346 4.684 4.340 -0.003 0.000 0.253 40 R C -0.122 176.161 176.300 -0.027 0.000 1.208 40 R CA -0.643 55.443 56.100 -0.024 0.000 1.012 40 R CB 0.393 30.670 30.300 -0.040 0.000 1.267 40 R HN 0.475 nan 8.270 nan 0.000 0.473 41 D N -0.377 120.002 120.400 -0.036 0.000 2.454 41 D HA 0.090 4.728 4.640 -0.003 0.000 0.214 41 D C 0.018 176.288 176.300 -0.050 0.000 1.088 41 D CA 0.628 54.605 54.000 -0.039 0.000 0.855 41 D CB 0.653 41.432 40.800 -0.035 0.000 1.025 41 D HN 0.431 nan 8.370 nan 0.000 0.502 42 S N -1.136 114.523 115.700 -0.068 0.000 2.588 42 S HA 0.490 4.958 4.470 -0.003 0.000 0.275 42 S C -2.453 172.059 174.600 -0.146 0.000 1.130 42 S CA -1.173 56.966 58.200 -0.102 0.000 0.855 42 S CB 2.619 65.741 63.200 -0.130 0.000 1.116 42 S HN -0.357 nan 8.310 nan 0.000 0.472 43 P HA -0.099 nan 4.420 nan 0.000 0.215 43 P C 1.491 178.645 177.300 -0.243 0.000 1.157 43 P CA 0.983 63.906 63.100 -0.295 0.000 0.874 43 P CB -0.082 31.224 31.700 -0.655 0.000 0.790 44 I N -0.591 119.838 120.570 -0.235 0.000 2.208 44 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 44 I C 2.313 178.316 176.117 -0.189 0.000 1.097 44 I CA 1.757 62.944 61.300 -0.188 0.000 1.363 44 I CB -1.632 36.297 38.000 -0.118 0.000 1.051 44 I HN 0.140 nan 8.210 nan 0.000 0.413 45 Q N -0.342 119.374 119.800 -0.139 0.000 2.084 45 Q HA -0.198 4.141 4.340 -0.003 0.000 0.202 45 Q C 2.581 178.513 176.000 -0.114 0.000 0.978 45 Q CA 1.870 57.610 55.803 -0.104 0.000 0.844 45 Q CB -0.114 28.580 28.738 -0.074 0.000 0.898 45 Q HN 0.521 nan 8.270 nan 0.000 0.426 46 c N 0.045 118.568 118.600 -0.128 0.000 2.429 46 c HA -0.112 4.456 4.570 -0.003 0.000 0.277 46 c C 2.459 176.450 174.090 -0.164 0.000 1.262 46 c CA 0.385 56.635 56.329 -0.131 0.000 1.733 46 c CB -0.802 41.632 42.510 -0.127 0.000 2.010 46 c HN 0.492 nan 8.230 nan 0.000 0.483 47 I N 0.513 120.952 120.570 -0.217 0.000 2.226 47 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 47 I C 2.672 178.596 176.117 -0.322 0.000 1.100 47 I CA 1.582 62.702 61.300 -0.301 0.000 1.374 47 I CB -0.494 37.248 38.000 -0.431 0.000 1.057 47 I HN 0.458 nan 8.210 nan 0.000 0.413 48 Q N 0.414 120.042 119.800 -0.286 0.000 2.046 48 Q HA -0.178 4.160 4.340 -0.003 0.000 0.200 48 Q C 2.509 178.493 176.000 -0.026 0.000 0.975 48 Q CA 1.796 57.547 55.803 -0.086 0.000 0.836 48 Q CB -0.327 28.398 28.738 -0.022 0.000 0.896 48 Q HN 0.578 nan 8.270 nan 0.000 0.428 49 A N 0.984 123.770 122.820 -0.057 0.000 1.892 49 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 49 A C 2.054 179.613 177.584 -0.043 0.000 1.188 49 A CA 1.645 53.657 52.037 -0.043 0.000 0.631 49 A CB -0.891 18.076 19.000 -0.055 0.000 0.822 49 A HN 0.366 nan 8.150 nan 0.000 0.447 50 I N -0.367 120.161 120.570 -0.070 0.000 2.226 50 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 50 I C 2.860 178.962 176.117 -0.025 0.000 1.100 50 I CA 1.126 62.384 61.300 -0.069 0.000 1.374 50 I CB -0.302 37.633 38.000 -0.109 0.000 1.057 50 I HN 0.359 nan 8.210 nan 0.000 0.413 51 A N 0.705 123.535 122.820 0.016 0.000 2.067 51 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 51 A C 1.652 179.263 177.584 0.045 0.000 1.158 51 A CA 1.262 53.341 52.037 0.071 0.000 0.661 51 A CB -0.532 18.599 19.000 0.219 0.000 0.801 51 A HN 0.647 nan 8.150 nan 0.000 0.452 52 E N -0.596 119.622 120.200 0.031 0.000 2.651 52 E HA 0.157 4.505 4.350 -0.003 0.000 0.213 52 E C -0.536 176.065 176.600 0.001 0.000 1.028 52 E CA -0.576 55.834 56.400 0.016 0.000 1.183 52 E CB -0.632 29.081 29.700 0.021 0.000 1.188 52 E HN 0.390 nan 8.360 nan 0.000 0.444 53 N N 1.451 120.147 118.700 -0.007 0.000 2.696 53 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 53 N C 0.187 175.688 175.510 -0.015 0.000 1.090 53 N CA 0.806 53.848 53.050 -0.014 0.000 0.716 53 N CB -0.544 37.937 38.487 -0.010 0.000 1.020 53 N HN 0.476 nan 8.380 nan 0.000 0.548 54 R N -0.306 120.184 120.500 -0.017 0.000 2.334 54 R HA 0.389 4.727 4.340 -0.003 0.000 0.216 54 R C 0.586 176.871 176.300 -0.025 0.000 0.905 54 R CA 0.719 56.810 56.100 -0.016 0.000 1.064 54 R CB 0.777 31.071 30.300 -0.011 0.000 1.046 54 R HN 0.260 nan 8.270 nan 0.000 0.508 55 A N -0.394 122.401 122.820 -0.042 0.000 2.610 55 A HA 0.336 4.655 4.320 -0.003 0.000 0.291 55 A C -1.008 176.523 177.584 -0.089 0.000 1.086 55 A CA -0.852 51.146 52.037 -0.065 0.000 0.677 55 A CB 1.273 20.220 19.000 -0.089 0.000 1.278 55 A HN -0.037 nan 8.150 nan 0.000 0.414 56 D N -0.163 120.165 120.400 -0.120 0.000 2.431 56 D HA 0.438 5.077 4.640 -0.003 0.000 0.235 56 D C 0.698 176.847 176.300 -0.253 0.000 0.980 56 D CA 1.637 55.552 54.000 -0.141 0.000 0.912 56 D CB 0.726 41.474 40.800 -0.088 0.000 1.056 56 D HN 0.927 nan 8.370 nan 0.000 0.494 57 A N 0.142 122.688 122.820 -0.457 0.000 2.606 57 A HA 0.645 4.963 4.320 -0.003 0.000 0.293 57 A C -1.612 175.309 177.584 -1.104 0.000 1.082 57 A CA -0.586 50.983 52.037 -0.780 0.000 0.685 57 A CB 2.329 20.697 19.000 -1.052 0.000 1.284 57 A HN -0.045 nan 8.150 nan 0.000 0.408 58 V N 0.553 119.990 119.914 -0.794 0.000 3.023 58 V HA 0.610 4.728 4.120 -0.003 0.000 0.294 58 V C -0.736 175.304 176.094 -0.091 0.000 1.324 58 V CA -0.209 61.825 62.300 -0.443 0.000 0.979 58 V CB 2.425 34.099 31.823 -0.248 0.000 1.093 58 V HN 1.166 nan 8.190 nan 0.000 0.434 59 T N 7.361 122.000 114.554 0.142 0.000 2.856 59 T HA 0.690 5.038 4.350 -0.003 0.000 0.292 59 T C -0.440 174.352 174.700 0.153 0.000 0.980 59 T CA -0.114 62.134 62.100 0.247 0.000 1.091 59 T CB 0.664 69.764 68.868 0.387 0.000 0.936 59 T HN 0.524 nan 8.240 nan 0.000 0.503 60 L N 2.183 123.505 121.223 0.165 0.000 2.401 60 L HA 0.443 4.781 4.340 -0.003 0.000 0.266 60 L C 0.026 176.934 176.870 0.064 0.000 0.991 60 L CA -1.266 53.643 54.840 0.114 0.000 0.818 60 L CB 2.244 44.391 42.059 0.147 0.000 1.321 60 L HN 0.607 nan 8.230 nan 0.000 0.413 61 D N 1.212 121.532 120.400 -0.132 0.000 2.378 61 D HA 0.080 4.718 4.640 -0.003 0.000 0.238 61 D C 1.344 177.833 176.300 0.315 0.000 1.180 61 D CA 0.786 54.669 54.000 -0.195 0.000 0.895 61 D CB 1.573 42.353 40.800 -0.033 0.000 1.192 61 D HN 0.616 nan 8.370 nan 0.000 0.438 62 G N 1.721 110.823 108.800 0.503 0.000 2.469 62 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.220 62 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.220 62 G C 1.429 176.591 174.900 0.438 0.000 1.136 62 G CA 0.822 46.259 45.100 0.561 0.000 0.759 62 G HN 0.643 nan 8.290 nan 0.000 0.562 63 G N 0.274 109.286 108.800 0.353 0.000 2.440 63 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.218 63 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.218 63 G C 1.532 176.354 174.900 -0.130 0.000 1.154 63 G CA 0.814 45.953 45.100 0.065 0.000 0.767 63 G HN 0.422 nan 8.290 nan 0.000 0.552 64 F N 0.140 120.205 119.950 0.191 0.000 2.664 64 F HA 0.328 4.853 4.527 -0.003 0.000 0.296 64 F C 2.395 178.261 175.800 0.111 0.000 1.125 64 F CA -0.199 57.872 58.000 0.117 0.000 1.444 64 F CB 0.042 39.076 39.000 0.057 0.000 1.114 64 F HN 0.043 nan 8.300 nan 0.000 0.576 65 I N -0.797 119.939 120.570 0.278 0.000 2.226 65 I HA -0.357 3.811 4.170 -0.003 0.000 0.245 65 I C 2.420 178.658 176.117 0.201 0.000 1.100 65 I CA 1.505 62.930 61.300 0.207 0.000 1.374 65 I CB -0.500 37.640 38.000 0.232 0.000 1.057 65 I HN 0.146 nan 8.210 nan 0.000 0.413 66 Y N 2.134 122.508 120.300 0.123 0.000 2.097 66 Y HA -0.306 4.242 4.550 -0.003 0.000 0.282 66 Y C 2.570 178.520 175.900 0.083 0.000 1.152 66 Y CA 1.815 59.980 58.100 0.109 0.000 1.136 66 Y CB -0.198 38.266 38.460 0.006 0.000 0.975 66 Y HN 0.130 nan 8.280 nan 0.000 0.498 67 E N 0.367 120.604 120.200 0.061 0.000 2.058 67 E HA -0.226 4.123 4.350 -0.003 0.000 0.194 67 E C 2.418 179.020 176.600 0.003 0.000 0.997 67 E CA 1.232 57.629 56.400 -0.005 0.000 0.801 67 E CB -0.810 28.944 29.700 0.090 0.000 0.746 67 E HN 0.591 nan 8.360 nan 0.000 0.450 68 A N 1.045 123.884 122.820 0.032 0.000 2.070 68 A HA -0.053 4.265 4.320 -0.003 0.000 0.220 68 A C 2.357 179.970 177.584 0.048 0.000 1.159 68 A CA 1.665 53.709 52.037 0.012 0.000 0.656 68 A CB -0.702 18.301 19.000 0.005 0.000 0.800 68 A HN 0.318 nan 8.150 nan 0.000 0.453 69 G N -0.908 107.892 108.800 -0.000 0.000 2.777 69 G HA2 0.310 4.268 3.960 -0.003 0.000 0.211 69 G HA3 0.310 4.268 3.960 -0.003 0.000 0.211 69 G C 0.614 175.494 174.900 -0.033 0.000 1.149 69 G CA -0.214 44.878 45.100 -0.013 0.000 0.785 69 G HN 0.406 nan 8.290 nan 0.000 0.536 70 L N 0.989 122.174 121.223 -0.063 0.000 2.464 70 L HA 0.485 4.823 4.340 -0.003 0.000 0.264 70 L C 1.087 177.935 176.870 -0.036 0.000 1.199 70 L CA -0.842 53.956 54.840 -0.071 0.000 0.818 70 L CB 0.724 42.716 42.059 -0.113 0.000 1.102 70 L HN 0.084 nan 8.230 nan 0.000 0.473 71 A N 2.978 125.740 122.820 -0.098 0.000 2.483 71 A HA 0.263 4.582 4.320 -0.003 0.000 0.238 71 A C -1.298 176.075 177.584 -0.352 0.000 1.070 71 A CA -0.820 51.111 52.037 -0.177 0.000 0.770 71 A CB -0.285 18.637 19.000 -0.130 0.000 1.008 71 A HN 0.713 nan 8.150 nan 0.000 0.497 72 P HA -0.042 nan 4.420 nan 0.000 0.236 72 P C 0.525 177.623 177.300 -0.338 0.000 1.177 72 P CA 0.964 63.805 63.100 -0.432 0.000 0.773 72 P CB -0.038 31.411 31.700 -0.418 0.000 0.878 73 Y N 1.218 121.495 120.300 -0.039 0.000 2.114 73 Y HA -0.087 4.462 4.550 -0.003 0.000 0.284 73 Y C 1.600 177.473 175.900 -0.044 0.000 1.143 73 Y CA 0.804 58.880 58.100 -0.041 0.000 1.135 73 Y CB -1.408 37.028 38.460 -0.040 0.000 0.980 73 Y HN -0.122 nan 8.280 nan 0.000 0.499 74 K N -0.489 119.967 120.400 0.093 0.000 3.069 74 K HA -0.175 4.143 4.320 -0.003 0.000 0.267 74 K C -0.696 175.917 176.600 0.021 0.000 1.082 74 K CA 0.304 56.608 56.287 0.028 0.000 0.782 74 K CB -1.824 30.672 32.500 -0.007 0.000 1.230 74 K HN 0.268 nan 8.250 nan 0.000 0.488 75 L N -0.129 121.116 121.223 0.038 0.000 2.464 75 L HA 0.271 4.609 4.340 -0.003 0.000 0.264 75 L C 0.909 177.764 176.870 -0.025 0.000 1.199 75 L CA -0.098 54.740 54.840 -0.002 0.000 0.818 75 L CB 0.798 42.848 42.059 -0.015 0.000 1.102 75 L HN 0.173 nan 8.230 nan 0.000 0.473 76 R N 2.331 122.803 120.500 -0.047 0.000 2.628 76 R HA 0.433 4.771 4.340 -0.003 0.000 0.288 76 R C -2.667 173.575 176.300 -0.098 0.000 0.980 76 R CA -1.800 54.261 56.100 -0.067 0.000 0.891 76 R CB 2.434 32.696 30.300 -0.064 0.000 1.188 76 R HN 0.262 nan 8.270 nan 0.000 0.450 77 P HA 0.006 nan 4.420 nan 0.000 0.276 77 P C 0.443 177.647 177.300 -0.160 0.000 1.235 77 P CA -0.060 62.907 63.100 -0.222 0.000 0.772 77 P CB 1.260 32.629 31.700 -0.552 0.000 0.871 78 V N 0.666 120.525 119.914 -0.093 0.000 3.455 78 V HA 0.614 4.732 4.120 -0.003 0.000 0.250 78 V C 0.545 176.620 176.094 -0.032 0.000 1.230 78 V CA 0.572 62.829 62.300 -0.071 0.000 1.105 78 V CB -0.301 31.507 31.823 -0.024 0.000 0.850 78 V HN 0.548 nan 8.190 nan 0.000 0.461 79 A N 0.384 123.250 122.820 0.078 0.000 2.408 79 A HA 0.919 5.237 4.320 -0.003 0.000 0.295 79 A C -0.340 177.444 177.584 0.333 0.000 1.040 79 A CA 0.020 52.196 52.037 0.232 0.000 0.707 79 A CB 1.408 20.636 19.000 0.379 0.000 1.235 79 A HN 1.244 nan 8.150 nan 0.000 0.418 80 A N 1.976 125.045 122.820 0.415 0.000 2.310 80 A HA 0.634 4.952 4.320 -0.003 0.000 0.299 80 A C 0.106 177.934 177.584 0.406 0.000 1.147 80 A CA -0.419 51.894 52.037 0.460 0.000 0.818 80 A CB 0.177 19.531 19.000 0.589 0.000 1.096 80 A HN 0.816 nan 8.150 nan 0.000 0.495 81 E N 0.569 120.934 120.200 0.275 0.000 2.392 81 E HA 0.327 4.675 4.350 -0.003 0.000 0.264 81 E C -0.842 175.446 176.600 -0.520 0.000 1.024 81 E CA -0.025 56.322 56.400 -0.088 0.000 0.903 81 E CB 0.989 30.626 29.700 -0.105 0.000 0.963 81 E HN 0.367 nan 8.360 nan 0.000 0.432 82 V N 4.460 124.020 119.914 -0.590 0.000 2.459 82 V HA 0.285 4.403 4.120 -0.003 0.000 0.295 82 V C -0.832 174.889 176.094 -0.622 0.000 1.029 82 V CA -0.551 61.424 62.300 -0.541 0.000 0.874 82 V CB 0.236 31.894 31.823 -0.276 0.000 0.985 82 V HN 0.523 nan 8.190 nan 0.000 0.438 83 Y N 1.873 122.034 120.300 -0.230 0.000 2.772 83 Y HA 0.916 5.464 4.550 -0.003 0.000 0.324 83 Y C 1.023 176.786 175.900 -0.228 0.000 1.169 83 Y CA -0.214 57.724 58.100 -0.270 0.000 1.198 83 Y CB 0.700 38.990 38.460 -0.284 0.000 1.402 83 Y HN 0.922 nan 8.280 nan 0.000 0.577 84 G N 0.097 108.880 108.800 -0.029 0.000 2.498 84 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.245 84 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.245 84 G C -0.434 174.410 174.900 -0.093 0.000 1.204 84 G CA -0.307 44.747 45.100 -0.077 0.000 0.933 84 G HN 1.196 nan 8.290 nan 0.000 0.574 85 T N -1.824 112.683 114.554 -0.078 0.000 2.924 85 T HA 0.682 5.030 4.350 -0.003 0.000 0.291 85 T C 1.223 175.885 174.700 -0.064 0.000 1.045 85 T CA 0.508 62.563 62.100 -0.074 0.000 1.015 85 T CB 2.016 70.847 68.868 -0.061 0.000 1.103 85 T HN 0.958 nan 8.240 nan 0.000 0.496 86 E N 0.934 121.099 120.200 -0.059 0.000 2.267 86 E HA -0.187 4.161 4.350 -0.003 0.000 0.197 86 E C 1.721 178.303 176.600 -0.030 0.000 0.998 86 E CA 0.708 57.081 56.400 -0.046 0.000 0.830 86 E CB -0.084 29.593 29.700 -0.039 0.000 0.751 86 E HN 0.588 nan 8.360 nan 0.000 0.491 87 R N 0.553 121.035 120.500 -0.029 0.000 2.062 87 R HA 0.013 4.351 4.340 -0.003 0.000 0.229 87 R C 0.738 177.028 176.300 -0.016 0.000 1.128 87 R CA 0.976 57.065 56.100 -0.019 0.000 0.960 87 R CB 0.090 30.378 30.300 -0.020 0.000 0.855 87 R HN 0.178 nan 8.270 nan 0.000 0.432 88 Q N 0.743 120.530 119.800 -0.022 0.000 2.788 88 Q HA 0.275 4.613 4.340 -0.003 0.000 0.261 88 Q C -2.452 173.531 176.000 -0.029 0.000 1.029 88 Q CA -1.747 54.047 55.803 -0.014 0.000 0.848 88 Q CB 1.970 30.706 28.738 -0.003 0.000 1.185 88 Q HN 0.133 nan 8.270 nan 0.000 0.482 89 P HA 0.226 nan 4.420 nan 0.000 0.277 89 P C -0.933 176.327 177.300 -0.067 0.000 1.240 89 P CA -0.408 62.654 63.100 -0.063 0.000 0.798 89 P CB 1.065 32.729 31.700 -0.059 0.000 0.979 90 R N -1.220 119.209 120.500 -0.119 0.000 2.604 90 R HA 0.551 4.889 4.340 -0.003 0.000 0.270 90 R C -0.223 175.956 176.300 -0.201 0.000 1.052 90 R CA -0.810 55.195 56.100 -0.159 0.000 0.902 90 R CB 0.232 30.327 30.300 -0.341 0.000 1.233 90 R HN 0.340 nan 8.270 nan 0.000 0.455 91 T N -1.620 112.860 114.554 -0.124 0.000 3.264 91 T HA 0.214 4.562 4.350 -0.003 0.000 0.257 91 T C 0.174 174.882 174.700 0.013 0.000 0.976 91 T CA -0.380 61.654 62.100 -0.111 0.000 0.908 91 T CB -0.797 67.995 68.868 -0.127 0.000 1.082 91 T HN 0.763 nan 8.240 nan 0.000 0.567 92 H N -0.829 118.218 119.070 -0.038 0.000 2.977 92 H HA 0.637 5.192 4.556 -0.003 0.000 0.350 92 H C -1.376 173.983 175.328 0.052 0.000 1.238 92 H CA -1.276 54.729 56.048 -0.073 0.000 1.124 92 H CB 1.065 30.659 29.762 -0.279 0.000 1.866 92 H HN 0.293 nan 8.280 nan 0.000 0.550 93 Y N -1.173 118.998 120.300 -0.215 0.000 2.829 93 Y HA 0.662 5.211 4.550 -0.003 0.000 0.322 93 Y C -2.084 173.492 175.900 -0.539 0.000 1.357 93 Y CA -1.515 56.368 58.100 -0.362 0.000 1.081 93 Y CB 0.977 39.255 38.460 -0.304 0.000 1.339 93 Y HN 0.470 nan 8.280 nan 0.000 0.469 94 Y N 0.700 120.993 120.300 -0.012 0.000 2.376 94 Y HA 0.750 5.298 4.550 -0.003 0.000 0.340 94 Y C -0.077 175.834 175.900 0.018 0.000 0.965 94 Y CA -1.276 56.767 58.100 -0.096 0.000 1.078 94 Y CB 2.134 40.554 38.460 -0.066 0.000 1.193 94 Y HN 0.888 nan 8.280 nan 0.000 0.452 95 A N 3.374 126.268 122.820 0.122 0.000 2.302 95 A HA 0.644 4.962 4.320 -0.003 0.000 0.295 95 A C -0.277 177.457 177.584 0.250 0.000 1.235 95 A CA -0.456 51.692 52.037 0.185 0.000 0.876 95 A CB -0.444 18.622 19.000 0.109 0.000 1.133 95 A HN 0.725 nan 8.150 nan 0.000 0.533 96 V N -0.292 119.767 119.914 0.241 0.000 2.919 96 V HA 0.935 5.053 4.120 -0.003 0.000 0.316 96 V C 0.138 176.374 176.094 0.236 0.000 1.077 96 V CA -0.588 61.852 62.300 0.232 0.000 0.977 96 V CB 1.640 33.568 31.823 0.175 0.000 1.039 96 V HN 1.411 nan 8.190 nan 0.000 0.441 97 A N 2.694 125.640 122.820 0.209 0.000 2.273 97 A HA 0.767 5.085 4.320 -0.003 0.000 0.320 97 A C -0.436 177.158 177.584 0.017 0.000 1.358 97 A CA -0.530 51.570 52.037 0.106 0.000 0.910 97 A CB 0.513 19.649 19.000 0.227 0.000 1.159 97 A HN 1.130 nan 8.150 nan 0.000 0.526 98 V N 3.604 123.490 119.914 -0.048 0.000 2.481 98 V HA 0.599 4.717 4.120 -0.003 0.000 0.286 98 V C 0.355 176.472 176.094 0.038 0.000 1.042 98 V CA -0.235 62.073 62.300 0.012 0.000 0.928 98 V CB 1.141 32.966 31.823 0.004 0.000 0.986 98 V HN 0.948 nan 8.190 nan 0.000 0.462 99 V N 1.660 121.637 119.914 0.104 0.000 3.160 99 V HA 0.657 4.775 4.120 -0.003 0.000 0.310 99 V C -0.564 175.606 176.094 0.127 0.000 1.181 99 V CA -1.369 60.992 62.300 0.101 0.000 1.047 99 V CB 1.980 33.807 31.823 0.007 0.000 1.068 99 V HN 0.710 nan 8.190 nan 0.000 0.441 100 K N 0.892 121.305 120.400 0.022 0.000 2.218 100 K HA 0.376 4.694 4.320 -0.003 0.000 0.276 100 K C -0.236 176.251 176.600 -0.187 0.000 1.022 100 K CA -0.479 55.709 56.287 -0.165 0.000 0.946 100 K CB 1.023 33.415 32.500 -0.181 0.000 1.000 100 K HN 0.654 nan 8.250 nan 0.000 0.468 101 K N 0.382 120.640 120.400 -0.237 0.000 2.412 101 K HA 0.028 4.346 4.320 -0.003 0.000 0.281 101 K C 0.639 177.141 176.600 -0.164 0.000 1.027 101 K CA 0.999 57.175 56.287 -0.184 0.000 0.989 101 K CB 0.460 32.857 32.500 -0.172 0.000 0.935 101 K HN 0.853 nan 8.250 nan 0.000 0.475 102 G N 1.928 110.641 108.800 -0.146 0.000 2.318 102 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.172 102 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.172 102 G C 0.169 175.005 174.900 -0.107 0.000 1.002 102 G CA -0.382 44.651 45.100 -0.112 0.000 0.697 102 G HN 0.895 nan 8.290 nan 0.000 0.483 103 G N -0.412 108.284 108.800 -0.173 0.000 2.537 103 G HA2 0.579 4.537 3.960 -0.003 0.000 0.323 103 G HA3 0.579 4.537 3.960 -0.003 0.000 0.323 103 G C 0.590 175.334 174.900 -0.259 0.000 1.207 103 G CA 0.733 45.720 45.100 -0.188 0.000 0.976 103 G HN 0.517 nan 8.290 nan 0.000 0.487 104 S N -0.787 114.817 115.700 -0.161 0.000 2.512 104 S HA 0.178 4.646 4.470 -0.003 0.000 0.216 104 S C 0.484 175.019 174.600 -0.108 0.000 1.006 104 S CA -0.448 57.682 58.200 -0.118 0.000 0.915 104 S CB -0.155 63.031 63.200 -0.023 0.000 0.824 104 S HN 0.567 nan 8.310 nan 0.000 0.497 105 F N 2.443 122.385 119.950 -0.013 0.000 2.545 105 F HA 0.543 5.069 4.527 -0.003 0.000 0.348 105 F C 0.412 176.210 175.800 -0.003 0.000 1.163 105 F CA -0.566 57.427 58.000 -0.011 0.000 1.331 105 F CB 0.372 39.365 39.000 -0.012 0.000 1.138 105 F HN -0.122 nan 8.300 nan 0.000 0.602 106 Q N 2.038 121.979 119.800 0.236 0.000 2.486 106 Q HA 0.308 4.646 4.340 -0.003 0.000 0.274 106 Q C 0.914 177.034 176.000 0.200 0.000 1.076 106 Q CA -0.907 54.983 55.803 0.146 0.000 0.872 106 Q CB 1.469 30.251 28.738 0.072 0.000 1.383 106 Q HN 0.899 nan 8.270 nan 0.000 0.478 107 L N 1.988 123.300 121.223 0.148 0.000 2.187 107 L HA -0.201 4.137 4.340 -0.003 0.000 0.213 107 L C 1.382 178.264 176.870 0.021 0.000 1.100 107 L CA 2.009 56.942 54.840 0.155 0.000 0.765 107 L CB -0.313 41.845 42.059 0.165 0.000 0.904 107 L HN 0.634 nan 8.230 nan 0.000 0.437 108 N N -1.156 117.504 118.700 -0.066 0.000 2.336 108 N HA -0.084 4.654 4.740 -0.003 0.000 0.189 108 N C 0.539 175.845 175.510 -0.340 0.000 1.113 108 N CA 0.440 53.261 53.050 -0.382 0.000 0.858 108 N CB -0.233 38.179 38.487 -0.127 0.000 0.970 108 N HN 0.484 nan 8.380 nan 0.000 0.471 109 E N 0.235 120.368 120.200 -0.113 0.000 2.651 109 E HA 0.276 4.624 4.350 -0.003 0.000 0.213 109 E C 0.519 177.047 176.600 -0.120 0.000 1.028 109 E CA -0.130 56.225 56.400 -0.076 0.000 1.183 109 E CB 0.256 29.982 29.700 0.043 0.000 1.188 109 E HN 0.240 nan 8.360 nan 0.000 0.444 110 L N 0.345 121.486 121.223 -0.135 0.000 2.567 110 L HA 0.111 4.449 4.340 -0.003 0.000 0.225 110 L C 1.137 177.736 176.870 -0.452 0.000 1.119 110 L CA 0.141 54.909 54.840 -0.120 0.000 0.871 110 L CB 0.244 42.455 42.059 0.252 0.000 1.036 110 L HN 0.268 nan 8.230 nan 0.000 0.459 111 Q N 0.303 119.677 119.800 -0.710 0.000 2.330 111 Q HA 0.101 4.439 4.340 -0.003 0.000 0.279 111 Q C 1.224 176.857 176.000 -0.612 0.000 1.024 111 Q CA 0.993 56.096 55.803 -1.167 0.000 0.900 111 Q CB 0.646 28.937 28.738 -0.745 0.000 1.221 111 Q HN 0.375 nan 8.270 nan 0.000 0.396 112 G N 2.525 110.995 108.800 -0.551 0.000 2.220 112 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.269 112 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.269 112 G C -0.153 174.665 174.900 -0.138 0.000 0.977 112 G CA 0.400 45.352 45.100 -0.246 0.000 0.634 112 G HN 0.469 nan 8.290 nan 0.000 0.539 113 L N 0.145 121.285 121.223 -0.138 0.000 2.479 113 L HA 0.623 4.961 4.340 -0.003 0.000 0.249 113 L C 0.939 177.873 176.870 0.107 0.000 1.178 113 L CA -0.043 54.749 54.840 -0.080 0.000 0.811 113 L CB 0.555 42.457 42.059 -0.262 0.000 1.187 113 L HN 0.209 nan 8.230 nan 0.000 0.480 114 K N -0.266 120.132 120.400 -0.004 0.000 2.164 114 K HA 0.608 4.926 4.320 -0.003 0.000 0.258 114 K C -0.861 175.639 176.600 -0.166 0.000 0.951 114 K CA -0.516 55.761 56.287 -0.018 0.000 0.844 114 K CB 1.631 34.121 32.500 -0.017 0.000 1.099 114 K HN 0.669 nan 8.250 nan 0.000 0.435 115 S N 0.170 115.714 115.700 -0.260 0.000 2.526 115 S HA 0.508 4.976 4.470 -0.003 0.000 0.293 115 S C -0.605 173.910 174.600 -0.141 0.000 1.092 115 S CA -0.903 57.061 58.200 -0.394 0.000 0.980 115 S CB 0.948 63.629 63.200 -0.864 0.000 1.048 115 S HN 0.595 nan 8.310 nan 0.000 0.483 116 c N 3.940 122.399 118.600 -0.235 0.000 2.281 116 c HA 0.631 5.199 4.570 -0.003 0.000 0.323 116 c C 0.058 174.091 174.090 -0.095 0.000 1.270 116 c CA -0.572 55.700 56.329 -0.096 0.000 1.559 116 c CB -0.996 41.402 42.510 -0.187 0.000 2.239 116 c HN 0.884 nan 8.230 nan 0.000 0.488 117 H N 1.076 120.235 119.070 0.148 0.000 2.621 117 H HA 0.259 4.813 4.556 -0.003 0.000 0.360 117 H C 1.010 176.420 175.328 0.137 0.000 1.163 117 H CA -0.100 56.093 56.048 0.242 0.000 1.194 117 H CB 1.933 31.895 29.762 0.333 0.000 1.649 117 H HN 0.682 nan 8.280 nan 0.000 0.532 118 T N -0.069 114.606 114.554 0.201 0.000 2.821 118 T HA 0.113 4.461 4.350 -0.003 0.000 0.267 118 T C 0.989 175.639 174.700 -0.083 0.000 1.046 118 T CA 0.720 62.782 62.100 -0.064 0.000 1.139 118 T CB 0.110 68.830 68.868 -0.247 0.000 0.871 118 T HN 0.821 nan 8.240 nan 0.000 0.454 119 G N 0.314 109.212 108.800 0.163 0.000 2.384 119 G HA2 0.410 4.368 3.960 -0.003 0.000 0.300 119 G HA3 0.410 4.368 3.960 -0.003 0.000 0.300 119 G C -1.645 173.478 174.900 0.370 0.000 1.582 119 G CA -0.879 44.391 45.100 0.282 0.000 0.875 119 G HN 0.420 nan 8.290 nan 0.000 0.628 120 L N 1.223 122.610 121.223 0.273 0.000 2.490 120 L HA 0.540 4.878 4.340 -0.003 0.000 0.274 120 L C 1.657 178.489 176.870 -0.063 0.000 1.201 120 L CA 1.170 55.862 54.840 -0.245 0.000 0.869 120 L CB 0.017 41.858 42.059 -0.363 0.000 1.123 120 L HN 0.906 nan 8.230 nan 0.000 0.484 121 R N 0.867 121.178 120.500 -0.315 0.000 3.922 121 R HA -0.195 4.143 4.340 -0.003 0.000 0.447 121 R C -0.005 176.307 176.300 0.020 0.000 1.035 121 R CA 1.292 57.307 56.100 -0.141 0.000 1.289 121 R CB -1.160 28.876 30.300 -0.440 0.000 1.906 121 R HN 0.645 nan 8.270 nan 0.000 0.540 122 R N -0.082 120.598 120.500 0.299 0.000 2.531 122 R HA 0.203 4.541 4.340 -0.003 0.000 0.273 122 R C 1.202 177.722 176.300 0.368 0.000 1.070 122 R CA 0.100 56.419 56.100 0.365 0.000 1.112 122 R CB 0.554 31.081 30.300 0.379 0.000 1.049 122 R HN -0.002 nan 8.270 nan 0.000 0.508 123 T N 1.356 116.143 114.554 0.388 0.000 2.569 123 T HA -0.227 4.121 4.350 -0.003 0.000 0.263 123 T C 1.734 176.589 174.700 0.258 0.000 1.074 123 T CA 1.999 64.305 62.100 0.343 0.000 1.176 123 T CB -0.198 68.844 68.868 0.289 0.000 0.863 123 T HN 0.751 nan 8.240 nan 0.000 0.410 124 A N 0.805 123.830 122.820 0.342 0.000 1.970 124 A HA 0.315 4.633 4.320 -0.003 0.000 0.216 124 A C 2.513 180.285 177.584 0.313 0.000 1.170 124 A CA 1.458 53.691 52.037 0.327 0.000 0.645 124 A CB -0.958 18.340 19.000 0.497 0.000 0.816 124 A HN 0.527 nan 8.150 nan 0.000 0.447 125 G N -2.454 106.542 108.800 0.327 0.000 2.464 125 G HA2 -0.051 3.908 3.960 -0.003 0.000 0.217 125 G HA3 -0.051 3.908 3.960 -0.003 0.000 0.217 125 G C 1.254 176.463 174.900 0.514 0.000 1.138 125 G CA 0.960 46.290 45.100 0.384 0.000 0.793 125 G HN 0.627 nan 8.290 nan 0.000 0.539 126 W N -0.312 121.086 121.300 0.164 0.000 5.029 126 W HA 0.059 4.718 4.660 -0.003 0.000 0.184 126 W C 1.467 177.995 176.519 0.016 0.000 1.092 126 W CA 0.215 57.615 57.345 0.092 0.000 2.098 126 W CB -0.222 29.278 29.460 0.067 0.000 0.777 126 W HN 0.046 nan 8.180 nan 0.000 1.010 127 N N 1.514 120.303 118.700 0.148 0.000 2.043 127 N HA -0.163 4.575 4.740 -0.003 0.000 0.193 127 N C 1.594 177.070 175.510 -0.057 0.000 1.037 127 N CA 2.294 55.364 53.050 0.033 0.000 0.851 127 N CB -0.958 37.687 38.487 0.264 0.000 1.027 127 N HN 0.015 nan 8.380 nan 0.000 0.422 128 V N 2.027 121.941 119.914 0.000 0.000 2.244 128 V HA -0.132 3.986 4.120 -0.003 0.000 0.244 128 V C -0.687 175.314 176.094 -0.155 0.000 1.042 128 V CA 1.757 64.028 62.300 -0.048 0.000 1.006 128 V CB -1.472 30.332 31.823 -0.032 0.000 0.641 128 V HN 0.236 nan 8.190 nan 0.000 0.446 129 P HA -0.118 nan 4.420 nan 0.000 0.215 129 P C 1.759 178.786 177.300 -0.455 0.000 1.157 129 P CA 1.410 64.205 63.100 -0.508 0.000 0.868 129 P CB -0.084 30.933 31.700 -1.139 0.000 0.788 130 I N -0.643 119.589 120.570 -0.563 0.000 2.315 130 I HA -0.073 4.095 4.170 -0.003 0.000 0.248 130 I C 2.393 178.259 176.117 -0.419 0.000 1.117 130 I CA 1.633 62.555 61.300 -0.631 0.000 1.404 130 I CB -2.196 35.100 38.000 -1.174 0.000 1.071 130 I HN 0.003 nan 8.210 nan 0.000 0.419 131 G N 0.091 108.703 108.800 -0.313 0.000 2.403 131 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 131 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 131 G C 1.649 176.465 174.900 -0.141 0.000 1.154 131 G CA 1.094 46.078 45.100 -0.193 0.000 0.784 131 G HN 0.334 nan 8.290 nan 0.000 0.538 132 T N 1.206 115.688 114.554 -0.121 0.000 2.821 132 T HA 0.026 4.374 4.350 -0.003 0.000 0.267 132 T C 2.177 176.859 174.700 -0.030 0.000 1.046 132 T CA 0.584 62.654 62.100 -0.051 0.000 1.139 132 T CB -0.091 68.772 68.868 -0.008 0.000 0.871 132 T HN 0.134 nan 8.240 nan 0.000 0.454 133 L N 0.271 121.443 121.223 -0.084 0.000 2.567 133 L HA 0.237 4.575 4.340 -0.003 0.000 0.225 133 L C 2.614 179.387 176.870 -0.161 0.000 1.119 133 L CA 0.011 54.844 54.840 -0.012 0.000 0.871 133 L CB -0.325 41.638 42.059 -0.160 0.000 1.036 133 L HN 0.124 nan 8.230 nan 0.000 0.459 134 R N 1.397 121.767 120.500 -0.216 0.000 2.134 134 R HA -0.201 4.138 4.340 -0.003 0.000 0.248 134 R C -0.552 175.604 176.300 -0.239 0.000 1.143 134 R CA 2.168 58.142 56.100 -0.209 0.000 0.957 134 R CB -1.158 29.058 30.300 -0.141 0.000 0.867 134 R HN 0.268 nan 8.270 nan 0.000 0.441 135 P HA -0.116 nan 4.420 nan 0.000 0.228 135 P C 0.452 177.455 177.300 -0.495 0.000 1.151 135 P CA 1.192 64.016 63.100 -0.461 0.000 0.770 135 P CB -0.119 31.230 31.700 -0.585 0.000 0.786 136 F N -1.167 118.698 119.950 -0.142 0.000 2.776 136 F HA 0.195 4.721 4.527 -0.003 0.000 0.300 136 F C 2.146 177.854 175.800 -0.154 0.000 1.116 136 F CA 0.308 58.237 58.000 -0.119 0.000 1.375 136 F CB -0.771 38.145 39.000 -0.140 0.000 1.109 136 F HN -0.215 nan 8.300 nan 0.000 0.585 137 L N -0.488 120.678 121.223 -0.095 0.000 2.446 137 L HA 0.046 4.385 4.340 -0.003 0.000 0.219 137 L C 0.566 177.482 176.870 0.078 0.000 1.116 137 L CA 0.207 54.992 54.840 -0.091 0.000 0.844 137 L CB -0.424 41.533 42.059 -0.170 0.000 0.970 137 L HN 0.155 nan 8.230 nan 0.000 0.457 138 N N -0.078 118.670 118.700 0.081 0.000 2.716 138 N HA -0.236 4.502 4.740 -0.003 0.000 0.250 138 N C -0.549 175.056 175.510 0.159 0.000 1.033 138 N CA 0.669 53.777 53.050 0.096 0.000 0.727 138 N CB -0.874 37.672 38.487 0.098 0.000 0.950 138 N HN 0.380 nan 8.380 nan 0.000 0.541 139 W N 0.878 122.153 121.300 -0.042 0.000 2.287 139 W HA 0.252 4.910 4.660 -0.003 0.000 0.313 139 W C 1.510 178.013 176.519 -0.026 0.000 1.267 139 W CA -0.115 57.211 57.345 -0.032 0.000 1.201 139 W CB 0.561 29.989 29.460 -0.053 0.000 1.196 139 W HN -0.057 nan 8.180 nan 0.000 0.536 140 T N 4.156 118.502 114.554 -0.347 0.000 2.995 140 T HA 0.239 4.587 4.350 -0.003 0.000 0.269 140 T C 0.647 174.897 174.700 -0.750 0.000 1.091 140 T CA 1.810 63.664 62.100 -0.410 0.000 1.128 140 T CB -0.759 67.994 68.868 -0.192 0.000 0.891 140 T HN 0.965 nan 8.240 nan 0.000 0.492 141 G N 1.520 109.330 108.800 -1.649 0.000 2.603 141 G HA2 -0.050 3.909 3.960 -0.003 0.000 0.686 141 G HA3 -0.050 3.909 3.960 -0.003 0.000 0.686 141 G C -3.044 171.385 174.900 -0.786 0.000 1.286 141 G CA -1.038 43.057 45.100 -1.676 0.000 0.871 141 G HN 0.094 nan 8.290 nan 0.000 0.568 142 P HA 0.157 nan 4.420 nan 0.000 0.269 142 P C -1.534 175.732 177.300 -0.056 0.000 1.211 142 P CA -0.344 62.757 63.100 0.002 0.000 0.781 142 P CB 0.194 31.922 31.700 0.046 0.000 0.877 143 P HA -0.003 nan 4.420 nan 0.000 0.245 143 P C 0.241 177.637 177.300 0.161 0.000 1.206 143 P CA 0.574 63.724 63.100 0.083 0.000 0.781 143 P CB 0.122 31.856 31.700 0.057 0.000 0.994 144 E N 2.830 123.148 120.200 0.196 0.000 2.257 144 E HA 0.226 4.574 4.350 -0.003 0.000 0.278 144 E C -2.144 174.755 176.600 0.497 0.000 1.049 144 E CA -2.343 54.243 56.400 0.311 0.000 0.876 144 E CB 0.196 30.072 29.700 0.293 0.000 1.035 144 E HN 0.134 nan 8.360 nan 0.000 0.419 145 P HA -0.061 nan 4.420 nan 0.000 0.269 145 P C 0.489 177.766 177.300 -0.038 0.000 1.209 145 P CA -0.024 63.199 63.100 0.204 0.000 0.776 145 P CB 0.919 32.719 31.700 0.165 0.000 0.876 146 I N 1.048 121.323 120.570 -0.491 0.000 2.567 146 I HA -0.267 3.901 4.170 -0.003 0.000 0.257 146 I C 1.734 177.550 176.117 -0.501 0.000 1.184 146 I CA 1.415 62.056 61.300 -1.097 0.000 1.451 146 I CB -0.022 37.166 38.000 -1.352 0.000 1.089 146 I HN 0.283 nan 8.210 nan 0.000 0.441 147 E N 1.040 121.025 120.200 -0.360 0.000 2.070 147 E HA -0.263 4.085 4.350 -0.003 0.000 0.197 147 E C 2.231 178.595 176.600 -0.393 0.000 1.004 147 E CA 1.700 57.820 56.400 -0.466 0.000 0.805 147 E CB -0.446 28.502 29.700 -1.253 0.000 0.744 147 E HN 0.618 nan 8.360 nan 0.000 0.451 148 A N 0.922 123.595 122.820 -0.245 0.000 1.908 148 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 148 A C 2.392 180.033 177.584 0.095 0.000 1.181 148 A CA 2.062 54.172 52.037 0.122 0.000 0.627 148 A CB -0.974 18.210 19.000 0.307 0.000 0.818 148 A HN 0.304 nan 8.150 nan 0.000 0.445 149 A N -0.537 122.292 122.820 0.015 0.000 1.908 149 A HA -0.060 4.258 4.320 -0.003 0.000 0.218 149 A C 2.381 179.985 177.584 0.033 0.000 1.181 149 A CA 2.090 54.147 52.037 0.034 0.000 0.627 149 A CB -1.101 17.862 19.000 -0.062 0.000 0.818 149 A HN 1.172 nan 8.150 nan 0.000 0.445 150 V N -0.968 118.939 119.914 -0.012 0.000 2.719 150 V HA 0.093 4.212 4.120 -0.003 0.000 0.252 150 V C 2.431 178.672 176.094 0.245 0.000 1.065 150 V CA 1.840 64.201 62.300 0.103 0.000 1.086 150 V CB -0.627 31.241 31.823 0.074 0.000 0.700 150 V HN 0.564 nan 8.190 nan 0.000 0.467 151 A N 0.966 123.894 122.820 0.180 0.000 1.972 151 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 151 A C 2.285 179.988 177.584 0.199 0.000 1.169 151 A CA 1.834 53.998 52.037 0.212 0.000 0.635 151 A CB -0.487 18.648 19.000 0.223 0.000 0.810 151 A HN 0.652 nan 8.150 nan 0.000 0.446 152 R N -2.434 118.172 120.500 0.176 0.000 2.240 152 R HA 0.133 4.471 4.340 -0.003 0.000 0.203 152 R C 1.703 178.082 176.300 0.132 0.000 1.011 152 R CA 0.843 57.029 56.100 0.145 0.000 1.007 152 R CB -0.221 30.162 30.300 0.137 0.000 0.911 152 R HN 0.582 nan 8.270 nan 0.000 0.468 153 F N 0.614 120.547 119.950 -0.028 0.000 2.188 153 F HA 0.162 4.687 4.527 -0.003 0.000 0.289 153 F C 0.298 175.954 175.800 -0.240 0.000 1.082 153 F CA 0.376 58.266 58.000 -0.183 0.000 1.282 153 F CB 0.192 38.988 39.000 -0.340 0.000 1.060 153 F HN -0.286 nan 8.300 nan 0.000 0.493 154 F N 0.852 120.869 119.950 0.112 0.000 2.375 154 F HA 0.211 4.736 4.527 -0.003 0.000 0.333 154 F C 1.822 177.628 175.800 0.010 0.000 1.104 154 F CA -0.094 57.911 58.000 0.007 0.000 1.149 154 F CB 0.960 40.066 39.000 0.177 0.000 1.190 154 F HN -0.025 nan 8.300 nan 0.000 0.533 155 S N 1.261 117.056 115.700 0.159 0.000 2.383 155 S HA 0.297 4.765 4.470 -0.003 0.000 0.227 155 S C 0.592 175.271 174.600 0.131 0.000 1.026 155 S CA 0.546 58.805 58.200 0.099 0.000 0.981 155 S CB -0.208 63.016 63.200 0.041 0.000 0.818 155 S HN 0.790 nan 8.310 nan 0.000 0.472 156 A N -0.299 122.615 122.820 0.158 0.000 2.589 156 A HA 0.752 5.070 4.320 -0.003 0.000 0.296 156 A C -0.724 176.944 177.584 0.140 0.000 1.062 156 A CA -0.610 51.510 52.037 0.138 0.000 0.686 156 A CB 1.548 20.604 19.000 0.094 0.000 1.282 156 A HN 0.234 nan 8.150 nan 0.000 0.404 157 S N -0.626 115.162 115.700 0.147 0.000 2.556 157 S HA 0.588 5.056 4.470 -0.003 0.000 0.271 157 S C -1.245 173.453 174.600 0.164 0.000 1.135 157 S CA -0.437 57.853 58.200 0.151 0.000 0.858 157 S CB 1.652 64.965 63.200 0.188 0.000 1.114 157 S HN 1.472 nan 8.310 nan 0.000 0.468 158 c N 3.086 121.803 118.600 0.196 0.000 2.271 158 c HA 0.767 5.335 4.570 -0.003 0.000 0.323 158 c C -0.617 173.617 174.090 0.240 0.000 1.245 158 c CA -0.144 56.314 56.329 0.216 0.000 1.548 158 c CB -1.288 41.380 42.510 0.263 0.000 2.214 158 c HN 0.622 nan 8.230 nan 0.000 0.477 159 V N 8.717 128.727 119.914 0.161 0.000 2.315 159 V HA 0.291 4.409 4.120 -0.003 0.000 0.265 159 V C -2.197 173.973 176.094 0.127 0.000 1.019 159 V CA -1.300 61.063 62.300 0.104 0.000 0.824 159 V CB 0.757 32.530 31.823 -0.083 0.000 1.072 159 V HN 0.737 nan 8.190 nan 0.000 0.448 160 P HA 0.156 nan 4.420 nan 0.000 0.261 160 P C 1.165 178.679 177.300 0.356 0.000 1.173 160 P CA 1.765 65.010 63.100 0.241 0.000 0.760 160 P CB 0.553 32.443 31.700 0.317 0.000 0.783 161 G N 1.564 110.540 108.800 0.293 0.000 2.175 161 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.244 161 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.244 161 G C 0.456 175.408 174.900 0.088 0.000 0.982 161 G CA -0.022 45.241 45.100 0.272 0.000 0.641 161 G HN 0.841 nan 8.290 nan 0.000 0.527 162 A N -0.005 122.849 122.820 0.056 0.000 2.346 162 A HA 0.515 4.833 4.320 -0.003 0.000 0.252 162 A C 0.357 178.010 177.584 0.114 0.000 1.089 162 A CA 0.454 52.509 52.037 0.029 0.000 0.797 162 A CB 0.351 19.351 19.000 -0.001 0.000 1.047 162 A HN 0.342 nan 8.150 nan 0.000 0.494 163 D N 0.589 121.121 120.400 0.220 0.000 2.374 163 D HA 0.070 4.708 4.640 -0.003 0.000 0.240 163 D C 0.981 177.348 176.300 0.110 0.000 1.229 163 D CA 0.046 54.131 54.000 0.142 0.000 0.895 163 D CB 0.686 41.541 40.800 0.091 0.000 1.046 163 D HN 0.595 nan 8.370 nan 0.000 0.498 164 K N 2.302 122.742 120.400 0.067 0.000 2.211 164 K HA -0.130 4.189 4.320 -0.003 0.000 0.204 164 K C 1.595 178.203 176.600 0.013 0.000 1.047 164 K CA 1.351 57.672 56.287 0.056 0.000 0.935 164 K CB 0.087 32.611 32.500 0.040 0.000 0.728 164 K HN 0.505 nan 8.250 nan 0.000 0.452 165 G N -0.009 108.770 108.800 -0.035 0.000 2.408 165 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.213 165 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.213 165 G C 1.288 176.094 174.900 -0.157 0.000 1.177 165 G CA 0.082 45.139 45.100 -0.073 0.000 0.802 165 G HN 0.288 nan 8.290 nan 0.000 0.533 166 Q N -0.936 118.676 119.800 -0.314 0.000 2.137 166 Q HA 0.083 4.421 4.340 -0.003 0.000 0.198 166 Q C 0.053 175.607 176.000 -0.744 0.000 0.960 166 Q CA 0.640 56.041 55.803 -0.671 0.000 0.847 166 Q CB 0.112 28.163 28.738 -1.144 0.000 0.915 166 Q HN 0.513 nan 8.270 nan 0.000 0.448 167 F N -0.573 119.395 119.950 0.031 0.000 2.577 167 F HA 0.293 4.818 4.527 -0.003 0.000 0.342 167 F C -1.912 173.917 175.800 0.048 0.000 1.479 167 F CA -2.191 55.835 58.000 0.044 0.000 1.110 167 F CB 0.945 39.969 39.000 0.039 0.000 1.306 167 F HN -0.032 nan 8.300 nan 0.000 0.554 168 P HA -0.181 nan 4.420 nan 0.000 0.219 168 P C 1.359 178.738 177.300 0.131 0.000 1.146 168 P CA 1.328 64.493 63.100 0.109 0.000 0.808 168 P CB 0.489 32.230 31.700 0.068 0.000 0.779 169 N N -0.083 118.712 118.700 0.157 0.000 2.223 169 N HA -0.084 4.654 4.740 -0.003 0.000 0.185 169 N C 1.721 177.332 175.510 0.168 0.000 1.016 169 N CA 0.832 53.975 53.050 0.157 0.000 0.863 169 N CB -0.874 37.717 38.487 0.173 0.000 0.983 169 N HN 0.142 nan 8.380 nan 0.000 0.429 170 L N -1.053 120.281 121.223 0.184 0.000 2.465 170 L HA -0.026 4.312 4.340 -0.003 0.000 0.224 170 L C 0.997 177.947 176.870 0.134 0.000 1.145 170 L CA 0.323 55.256 54.840 0.155 0.000 0.834 170 L CB -0.005 42.126 42.059 0.120 0.000 0.944 170 L HN 0.258 nan 8.230 nan 0.000 0.451 171 c N -1.704 116.976 118.600 0.133 0.000 3.336 171 c HA 0.124 4.692 4.570 -0.003 0.000 0.291 171 c C 2.552 176.709 174.090 0.112 0.000 1.363 171 c CA -0.534 55.866 56.329 0.118 0.000 1.737 171 c CB -0.266 42.305 42.510 0.101 0.000 2.274 171 c HN 0.400 nan 8.230 nan 0.000 0.663 172 R N 1.059 121.628 120.500 0.115 0.000 2.096 172 R HA 0.000 4.338 4.340 -0.003 0.000 0.235 172 R C 1.587 177.952 176.300 0.109 0.000 1.127 172 R CA 1.261 57.421 56.100 0.100 0.000 0.968 172 R CB -0.140 30.218 30.300 0.096 0.000 0.861 172 R HN 0.506 nan 8.270 nan 0.000 0.440 173 L N 0.169 121.473 121.223 0.136 0.000 2.554 173 L HA 0.031 4.369 4.340 -0.003 0.000 0.226 173 L C 0.680 177.708 176.870 0.263 0.000 1.137 173 L CA -0.381 54.564 54.840 0.176 0.000 0.863 173 L CB 0.014 42.164 42.059 0.152 0.000 0.985 173 L HN 0.148 nan 8.230 nan 0.000 0.451 174 c N 1.242 119.962 118.600 0.199 0.000 2.648 174 c HA 0.197 4.765 4.570 -0.003 0.000 0.419 174 c C 1.739 175.830 174.090 0.002 0.000 1.352 174 c CA -0.251 56.181 56.329 0.172 0.000 1.816 174 c CB 0.407 42.991 42.510 0.124 0.000 2.598 174 c HN 0.520 nan 8.230 nan 0.000 0.598 175 A N 3.096 125.757 122.820 -0.266 0.000 2.337 175 A HA 0.415 4.733 4.320 -0.003 0.000 0.227 175 A C 1.182 178.617 177.584 -0.247 0.000 1.259 175 A CA 0.367 52.162 52.037 -0.402 0.000 0.870 175 A CB -0.446 17.970 19.000 -0.974 0.000 0.927 175 A HN 1.027 nan 8.150 nan 0.000 0.497 176 G N -0.471 108.240 108.800 -0.147 0.000 2.491 176 G HA2 0.372 4.330 3.960 -0.003 0.000 0.242 176 G HA3 0.372 4.330 3.960 -0.003 0.000 0.242 176 G C 0.088 174.948 174.900 -0.068 0.000 1.266 176 G CA 0.448 45.491 45.100 -0.095 0.000 0.844 176 G HN 0.230 nan 8.290 nan 0.000 0.571 177 T N 0.807 115.326 114.554 -0.059 0.000 2.738 177 T HA 0.561 4.909 4.350 -0.003 0.000 0.298 177 T C 1.114 175.796 174.700 -0.030 0.000 0.962 177 T CA 1.284 63.359 62.100 -0.042 0.000 0.972 177 T CB -0.167 68.676 68.868 -0.041 0.000 0.928 177 T HN 2.103 nan 8.240 nan 0.000 0.474 178 G N 5.061 113.848 108.800 -0.022 0.000 2.554 178 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.253 178 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.253 178 G C 0.619 175.511 174.900 -0.014 0.000 1.172 178 G CA 0.254 45.344 45.100 -0.016 0.000 0.950 178 G HN 0.647 nan 8.290 nan 0.000 0.557 179 E N 1.265 121.456 120.200 -0.015 0.000 2.481 179 E HA 0.015 4.363 4.350 -0.003 0.000 0.195 179 E C 1.885 178.474 176.600 -0.019 0.000 1.047 179 E CA 0.337 56.728 56.400 -0.014 0.000 0.867 179 E CB -0.061 29.631 29.700 -0.014 0.000 0.858 179 E HN 0.344 nan 8.360 nan 0.000 0.513 180 N N 1.414 120.098 118.700 -0.027 0.000 2.457 180 N HA -0.057 4.681 4.740 -0.003 0.000 0.180 180 N C 0.464 175.952 175.510 -0.035 0.000 1.050 180 N CA 0.430 53.457 53.050 -0.038 0.000 0.906 180 N CB 0.038 38.497 38.487 -0.046 0.000 0.968 180 N HN 0.067 nan 8.380 nan 0.000 0.445 181 K N 0.514 120.900 120.400 -0.023 0.000 2.472 181 K HA -0.053 4.266 4.320 -0.003 0.000 0.280 181 K C 0.368 176.975 176.600 0.012 0.000 1.028 181 K CA 0.236 56.517 56.287 -0.010 0.000 1.045 181 K CB 0.180 32.679 32.500 -0.001 0.000 0.902 181 K HN 0.247 nan 8.250 nan 0.000 0.478 182 c N 2.820 121.438 118.600 0.029 0.000 4.456 182 c HA -0.200 4.368 4.570 -0.003 0.000 0.288 182 c C 0.321 174.442 174.090 0.053 0.000 1.374 182 c CA 0.319 56.686 56.329 0.064 0.000 1.956 182 c CB -2.321 40.234 42.510 0.074 0.000 1.255 182 c HN 0.832 nan 8.230 nan 0.000 0.788 183 A N -0.195 122.625 122.820 0.000 0.000 2.316 183 A HA 0.649 4.968 4.320 -0.003 0.000 0.284 183 A C -0.216 177.288 177.584 -0.132 0.000 1.115 183 A CA -0.177 51.839 52.037 -0.037 0.000 0.812 183 A CB 0.150 19.101 19.000 -0.081 0.000 1.064 183 A HN 0.980 nan 8.150 nan 0.000 0.489 184 F N 2.930 122.728 119.950 -0.254 0.000 2.666 184 F HA 0.341 4.867 4.527 -0.003 0.000 0.362 184 F C 0.859 176.132 175.800 -0.879 0.000 1.190 184 F CA 0.986 58.730 58.000 -0.426 0.000 1.328 184 F CB -0.407 38.507 39.000 -0.143 0.000 1.682 184 F HN 0.660 nan 8.300 nan 0.000 0.623 185 S N -1.525 113.369 115.700 -1.344 0.000 2.655 185 S HA 0.195 4.664 4.470 -0.003 0.000 0.266 185 S C 0.510 174.615 174.600 -0.825 0.000 1.149 185 S CA -0.250 57.305 58.200 -1.074 0.000 0.818 185 S CB 0.778 63.736 63.200 -0.403 0.000 1.130 185 S HN 0.122 nan 8.310 nan 0.000 0.476 186 S N -0.033 115.481 115.700 -0.309 0.000 2.607 186 S HA -0.026 4.442 4.470 -0.003 0.000 0.224 186 S C 1.324 175.890 174.600 -0.056 0.000 0.969 186 S CA 0.258 58.437 58.200 -0.035 0.000 0.927 186 S CB -0.455 62.781 63.200 0.061 0.000 0.772 186 S HN 0.569 nan 8.310 nan 0.000 0.533 187 Q N 1.295 121.027 119.800 -0.114 0.000 2.124 187 Q HA 0.019 4.357 4.340 -0.003 0.000 0.202 187 Q C 0.767 176.722 176.000 -0.076 0.000 0.977 187 Q CA 1.252 57.006 55.803 -0.081 0.000 0.850 187 Q CB -0.423 28.264 28.738 -0.085 0.000 0.901 187 Q HN 0.783 nan 8.270 nan 0.000 0.429 188 E N 1.328 121.471 120.200 -0.094 0.000 2.129 188 E HA 0.077 4.425 4.350 -0.003 0.000 0.283 188 E C -2.015 174.593 176.600 0.013 0.000 1.080 188 E CA -2.052 54.317 56.400 -0.050 0.000 0.867 188 E CB 1.245 30.926 29.700 -0.033 0.000 1.056 188 E HN -0.121 nan 8.360 nan 0.000 0.404 189 P HA -0.136 nan 4.420 nan 0.000 0.220 189 P C -0.035 177.350 177.300 0.142 0.000 1.148 189 P CA 1.031 64.111 63.100 -0.033 0.000 0.803 189 P CB 0.069 31.641 31.700 -0.212 0.000 0.782 190 Y N -2.177 118.171 120.300 0.080 0.000 2.495 190 Y HA 0.248 4.796 4.550 -0.003 0.000 0.293 190 Y C 0.712 176.676 175.900 0.108 0.000 1.186 190 Y CA -1.780 56.366 58.100 0.077 0.000 1.266 190 Y CB -1.492 37.006 38.460 0.064 0.000 1.101 190 Y HN -0.084 nan 8.280 nan 0.000 0.517 191 F N 0.577 120.580 119.950 0.087 0.000 2.412 191 F HA 0.450 4.975 4.527 -0.003 0.000 0.348 191 F C 0.976 176.739 175.800 -0.062 0.000 1.102 191 F CA 0.103 58.078 58.000 -0.042 0.000 1.196 191 F CB 0.595 39.520 39.000 -0.125 0.000 1.144 191 F HN 0.037 nan 8.300 nan 0.000 0.541 192 S N 3.733 118.836 115.700 -0.994 0.000 3.795 192 S HA -0.286 4.182 4.470 -0.003 0.000 0.639 192 S C 0.669 175.037 174.600 -0.387 0.000 2.014 192 S CA 0.430 58.064 58.200 -0.944 0.000 2.183 192 S CB -1.119 61.493 63.200 -0.979 0.000 0.328 192 S HN 0.775 nan 8.310 nan 0.000 1.794 193 Y N 1.007 121.196 120.300 -0.185 0.000 2.097 193 Y HA -0.110 4.439 4.550 -0.003 0.000 0.282 193 Y C 3.025 178.899 175.900 -0.043 0.000 1.152 193 Y CA 2.022 60.062 58.100 -0.101 0.000 1.136 193 Y CB -1.075 37.303 38.460 -0.137 0.000 0.975 193 Y HN 0.513 nan 8.280 nan 0.000 0.498 194 S N -0.355 115.431 115.700 0.144 0.000 2.387 194 S HA -0.103 4.365 4.470 -0.003 0.000 0.226 194 S C 2.406 177.093 174.600 0.146 0.000 1.026 194 S CA 0.948 59.236 58.200 0.147 0.000 0.972 194 S CB -0.955 62.312 63.200 0.111 0.000 0.814 194 S HN 0.646 nan 8.310 nan 0.000 0.477 195 G N 1.634 110.498 108.800 0.107 0.000 2.446 195 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.217 195 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.217 195 G C 1.583 176.550 174.900 0.113 0.000 1.168 195 G CA 0.979 46.179 45.100 0.166 0.000 0.771 195 G HN 0.573 nan 8.290 nan 0.000 0.551 196 A N 0.128 122.981 122.820 0.056 0.000 1.933 196 A HA 0.038 4.356 4.320 -0.003 0.000 0.218 196 A C 2.183 179.755 177.584 -0.019 0.000 1.175 196 A CA 1.676 53.713 52.037 0.001 0.000 0.628 196 A CB -0.528 18.496 19.000 0.040 0.000 0.814 196 A HN 0.390 nan 8.150 nan 0.000 0.444 197 F N 0.916 120.796 119.950 -0.116 0.000 2.146 197 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 197 F C 2.143 177.841 175.800 -0.169 0.000 1.096 197 F CA 1.866 59.770 58.000 -0.159 0.000 1.275 197 F CB -0.329 38.576 39.000 -0.157 0.000 1.008 197 F HN 0.295 nan 8.300 nan 0.000 0.480 198 K N -0.231 120.043 120.400 -0.210 0.000 2.097 198 K HA -0.224 4.094 4.320 -0.003 0.000 0.206 198 K C 2.460 178.815 176.600 -0.408 0.000 1.049 198 K CA 1.665 57.807 56.287 -0.242 0.000 0.933 198 K CB -0.987 31.539 32.500 0.044 0.000 0.717 198 K HN 0.424 nan 8.250 nan 0.000 0.442 199 c N 0.762 118.905 118.600 -0.762 0.000 2.403 199 c HA -0.093 4.475 4.570 -0.003 0.000 0.279 199 c C 2.453 176.217 174.090 -0.543 0.000 1.269 199 c CA 0.929 56.525 56.329 -1.221 0.000 1.774 199 c CB -0.982 40.843 42.510 -1.141 0.000 1.993 199 c HN 0.707 nan 8.230 nan 0.000 0.496 200 L N 0.977 121.972 121.223 -0.381 0.000 2.095 200 L HA 0.118 4.456 4.340 -0.003 0.000 0.204 200 L C 2.770 179.513 176.870 -0.212 0.000 1.080 200 L CA 1.655 56.355 54.840 -0.234 0.000 0.759 200 L CB -0.865 41.113 42.059 -0.134 0.000 0.914 200 L HN 0.242 nan 8.230 nan 0.000 0.439 201 R N -0.148 120.129 120.500 -0.370 0.000 2.083 201 R HA -0.156 4.182 4.340 -0.003 0.000 0.237 201 R C 1.693 177.915 176.300 -0.131 0.000 1.137 201 R CA 1.644 57.587 56.100 -0.263 0.000 0.951 201 R CB -0.599 29.451 30.300 -0.418 0.000 0.851 201 R HN 0.381 nan 8.270 nan 0.000 0.434 202 D N -0.874 119.448 120.400 -0.130 0.000 2.351 202 D HA -0.040 4.598 4.640 -0.003 0.000 0.216 202 D C 1.209 177.489 176.300 -0.033 0.000 0.968 202 D CA 1.356 55.332 54.000 -0.040 0.000 0.899 202 D CB -0.103 40.728 40.800 0.052 0.000 0.907 202 D HN 0.533 nan 8.370 nan 0.000 0.514 203 G N -0.015 108.746 108.800 -0.066 0.000 2.159 203 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.256 203 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.256 203 G C 1.292 176.171 174.900 -0.035 0.000 0.977 203 G CA 0.770 45.845 45.100 -0.042 0.000 0.652 203 G HN 0.533 nan 8.290 nan 0.000 0.531 204 A N -0.329 122.461 122.820 -0.050 0.000 1.972 204 A HA 0.493 4.812 4.320 -0.003 0.000 0.219 204 A C 1.741 179.297 177.584 -0.047 0.000 1.169 204 A CA 2.312 54.337 52.037 -0.019 0.000 0.635 204 A CB -0.182 18.836 19.000 0.030 0.000 0.810 204 A HN 1.947 nan 8.150 nan 0.000 0.446 205 G N -2.315 106.424 108.800 -0.102 0.000 2.537 205 G HA2 0.469 4.427 3.960 -0.003 0.000 0.308 205 G HA3 0.469 4.427 3.960 -0.003 0.000 0.308 205 G C -0.535 174.319 174.900 -0.077 0.000 1.237 205 G CA -0.091 44.949 45.100 -0.099 0.000 0.968 205 G HN 0.007 nan 8.290 nan 0.000 0.481 206 D N -1.105 119.250 120.400 -0.075 0.000 2.327 206 D HA 0.066 4.704 4.640 -0.003 0.000 0.205 206 D C 0.417 176.727 176.300 0.018 0.000 0.989 206 D CA 0.680 54.680 54.000 -0.000 0.000 0.873 206 D CB 1.495 42.256 40.800 -0.065 0.000 0.955 206 D HN 0.139 nan 8.370 nan 0.000 0.515 207 V N 0.146 119.969 119.914 -0.151 0.000 2.808 207 V HA 0.669 4.787 4.120 -0.003 0.000 0.308 207 V C -1.729 174.066 176.094 -0.499 0.000 1.099 207 V CA -0.784 61.343 62.300 -0.288 0.000 0.920 207 V CB 1.987 33.610 31.823 -0.334 0.000 1.014 207 V HN 0.048 nan 8.190 nan 0.000 0.425 208 A N 5.757 128.295 122.820 -0.470 0.000 2.331 208 A HA 0.879 5.197 4.320 -0.003 0.000 0.320 208 A C -1.296 175.974 177.584 -0.522 0.000 1.138 208 A CA -0.379 51.404 52.037 -0.424 0.000 0.790 208 A CB 0.936 19.866 19.000 -0.116 0.000 1.206 208 A HN 0.738 nan 8.150 nan 0.000 0.470 209 F N 3.632 123.520 119.950 -0.103 0.000 2.313 209 F HA 0.545 5.070 4.527 -0.003 0.000 0.369 209 F C 0.555 176.401 175.800 0.077 0.000 1.109 209 F CA -0.444 57.541 58.000 -0.025 0.000 1.132 209 F CB 0.457 39.404 39.000 -0.089 0.000 1.291 209 F HN 0.575 nan 8.300 nan 0.000 0.496 210 I N -0.031 120.689 120.570 0.250 0.000 3.550 210 I HA 0.718 4.886 4.170 -0.003 0.000 0.307 210 I C -0.711 175.529 176.117 0.206 0.000 1.178 210 I CA -1.769 59.691 61.300 0.266 0.000 1.001 210 I CB 2.175 40.251 38.000 0.128 0.000 1.360 210 I HN 0.345 nan 8.210 nan 0.000 0.477 211 R N 0.457 120.963 120.500 0.010 0.000 2.608 211 R HA 0.363 4.701 4.340 -0.003 0.000 0.255 211 R C 0.684 176.863 176.300 -0.202 0.000 1.086 211 R CA -0.390 55.634 56.100 -0.126 0.000 1.125 211 R CB 0.580 30.565 30.300 -0.524 0.000 1.193 211 R HN 0.718 nan 8.270 nan 0.000 0.553 212 E N 0.672 120.738 120.200 -0.224 0.000 2.347 212 E HA -0.131 4.217 4.350 -0.003 0.000 0.196 212 E C 0.841 177.248 176.600 -0.323 0.000 1.008 212 E CA 1.620 57.814 56.400 -0.342 0.000 0.852 212 E CB -0.095 29.119 29.700 -0.810 0.000 0.783 212 E HN 0.685 nan 8.360 nan 0.000 0.505 213 S N -0.374 115.105 115.700 -0.368 0.000 2.503 213 S HA 0.044 4.513 4.470 -0.003 0.000 0.215 213 S C 1.822 176.312 174.600 -0.182 0.000 1.003 213 S CA 0.461 58.515 58.200 -0.243 0.000 0.910 213 S CB -0.184 62.779 63.200 -0.394 0.000 0.790 213 S HN 0.165 nan 8.310 nan 0.000 0.514 214 T N 2.789 117.138 114.554 -0.342 0.000 2.635 214 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 214 T C 1.834 176.186 174.700 -0.580 0.000 1.040 214 T CA 1.652 63.502 62.100 -0.416 0.000 1.156 214 T CB -0.924 67.688 68.868 -0.426 0.000 0.863 214 T HN 0.309 nan 8.240 nan 0.000 0.430 215 V N 0.664 120.101 119.914 -0.795 0.000 2.469 215 V HA -0.163 3.955 4.120 -0.003 0.000 0.251 215 V C 1.938 177.664 176.094 -0.612 0.000 1.064 215 V CA 1.752 63.463 62.300 -0.981 0.000 1.066 215 V CB -0.717 30.527 31.823 -0.965 0.000 0.667 215 V HN 0.529 nan 8.190 nan 0.000 0.461 216 F N 0.393 120.173 119.950 -0.283 0.000 2.335 216 F HA 0.068 4.593 4.527 -0.003 0.000 0.296 216 F C 2.403 178.112 175.800 -0.151 0.000 1.091 216 F CA 1.396 59.293 58.000 -0.171 0.000 1.399 216 F CB -0.406 38.504 39.000 -0.150 0.000 1.067 216 F HN 0.184 nan 8.300 nan 0.000 0.520 217 E N 0.229 120.418 120.200 -0.018 0.000 2.072 217 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 217 E C 1.185 177.766 176.600 -0.031 0.000 0.985 217 E CA 1.425 57.796 56.400 -0.048 0.000 0.801 217 E CB -0.101 29.538 29.700 -0.101 0.000 0.750 217 E HN 0.337 nan 8.360 nan 0.000 0.452 218 D N -0.411 119.960 120.400 -0.049 0.000 2.355 218 D HA 0.092 4.731 4.640 -0.003 0.000 0.206 218 D C 0.109 176.446 176.300 0.062 0.000 1.010 218 D CA 0.419 54.441 54.000 0.037 0.000 0.875 218 D CB 0.559 41.446 40.800 0.144 0.000 0.966 218 D HN 0.049 nan 8.370 nan 0.000 0.512 219 L N 1.447 122.680 121.223 0.015 0.000 2.318 219 L HA 0.219 4.557 4.340 -0.003 0.000 0.277 219 L C 1.368 178.242 176.870 0.007 0.000 1.008 219 L CA -0.350 54.505 54.840 0.025 0.000 0.846 219 L CB 1.912 43.983 42.059 0.019 0.000 1.220 219 L HN -0.137 nan 8.230 nan 0.000 0.423 220 S N 0.308 116.022 115.700 0.024 0.000 2.377 220 S HA -0.085 4.383 4.470 -0.003 0.000 0.223 220 S C 0.642 175.260 174.600 0.029 0.000 1.030 220 S CA 0.181 58.397 58.200 0.027 0.000 0.970 220 S CB -0.055 63.160 63.200 0.025 0.000 0.830 220 S HN 0.645 nan 8.310 nan 0.000 0.473 221 D N 2.597 123.014 120.400 0.027 0.000 2.339 221 D HA 0.106 4.744 4.640 -0.003 0.000 0.256 221 D C 1.336 177.652 176.300 0.027 0.000 1.214 221 D CA -0.180 53.837 54.000 0.027 0.000 0.877 221 D CB 0.864 41.680 40.800 0.026 0.000 1.111 221 D HN 0.390 nan 8.370 nan 0.000 0.478 222 E N 3.225 123.442 120.200 0.029 0.000 2.409 222 E HA -0.166 4.182 4.350 -0.003 0.000 0.198 222 E C 1.298 177.912 176.600 0.023 0.000 1.024 222 E CA 0.606 57.024 56.400 0.029 0.000 0.861 222 E CB -0.248 29.480 29.700 0.048 0.000 0.788 222 E HN 0.448 nan 8.360 nan 0.000 0.521 223 A N 2.186 125.019 122.820 0.022 0.000 2.016 223 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 223 A C 2.094 179.693 177.584 0.025 0.000 1.162 223 A CA 1.008 53.056 52.037 0.018 0.000 0.662 223 A CB -0.350 18.657 19.000 0.012 0.000 0.812 223 A HN 0.414 nan 8.150 nan 0.000 0.450 224 E N -0.119 120.107 120.200 0.043 0.000 2.285 224 E HA -0.100 4.248 4.350 -0.003 0.000 0.194 224 E C 1.771 178.471 176.600 0.166 0.000 0.997 224 E CA 0.475 56.926 56.400 0.085 0.000 0.845 224 E CB -0.270 29.485 29.700 0.091 0.000 0.782 224 E HN 0.552 nan 8.360 nan 0.000 0.491 225 R N 0.899 121.455 120.500 0.093 0.000 2.189 225 R HA -0.034 4.304 4.340 -0.003 0.000 0.218 225 R C 1.511 177.874 176.300 0.105 0.000 1.074 225 R CA 1.187 57.328 56.100 0.068 0.000 0.991 225 R CB -0.041 30.181 30.300 -0.129 0.000 0.883 225 R HN 0.221 nan 8.270 nan 0.000 0.457 226 D N 0.824 121.256 120.400 0.052 0.000 2.350 226 D HA -0.115 4.523 4.640 -0.003 0.000 0.216 226 D C 0.819 177.098 176.300 -0.034 0.000 0.968 226 D CA 0.939 54.946 54.000 0.012 0.000 0.894 226 D CB 0.191 40.988 40.800 -0.006 0.000 0.909 226 D HN 0.355 nan 8.370 nan 0.000 0.520 227 E N -0.798 119.358 120.200 -0.073 0.000 2.502 227 E HA -0.029 4.320 4.350 -0.003 0.000 0.194 227 E C -0.438 175.788 176.600 -0.623 0.000 1.062 227 E CA 0.150 56.343 56.400 -0.346 0.000 0.867 227 E CB 0.347 29.787 29.700 -0.434 0.000 0.888 227 E HN 0.272 nan 8.360 nan 0.000 0.510 228 Y N -0.044 120.237 120.300 -0.031 0.000 2.485 228 Y HA 0.422 4.970 4.550 -0.003 0.000 0.345 228 Y C 0.156 176.029 175.900 -0.045 0.000 0.998 228 Y CA -0.984 57.101 58.100 -0.024 0.000 1.059 228 Y CB 1.726 40.194 38.460 0.014 0.000 1.234 228 Y HN -0.210 nan 8.280 nan 0.000 0.461 229 E N 1.648 121.909 120.200 0.102 0.000 2.416 229 E HA 0.605 4.953 4.350 -0.003 0.000 0.273 229 E C -1.576 175.052 176.600 0.047 0.000 0.935 229 E CA -1.041 55.381 56.400 0.036 0.000 0.784 229 E CB 2.712 32.394 29.700 -0.029 0.000 1.301 229 E HN 0.419 nan 8.360 nan 0.000 0.454 230 L N 1.619 122.865 121.223 0.038 0.000 2.322 230 L HA 0.435 4.774 4.340 -0.003 0.000 0.279 230 L C -0.425 176.468 176.870 0.038 0.000 1.036 230 L CA -0.840 54.032 54.840 0.052 0.000 0.807 230 L CB 0.622 42.729 42.059 0.081 0.000 1.226 230 L HN 0.285 nan 8.230 nan 0.000 0.433 231 L N 2.283 123.543 121.223 0.062 0.000 2.278 231 L HA 0.302 4.640 4.340 -0.003 0.000 0.287 231 L C -0.397 176.527 176.870 0.090 0.000 1.072 231 L CA -0.402 54.485 54.840 0.078 0.000 0.819 231 L CB 0.784 42.922 42.059 0.132 0.000 1.176 231 L HN 0.688 nan 8.230 nan 0.000 0.435 232 c N 3.957 122.592 118.600 0.058 0.000 2.398 232 c HA 0.308 4.876 4.570 -0.003 0.000 0.364 232 c C -0.781 173.341 174.090 0.054 0.000 1.219 232 c CA -1.054 55.298 56.329 0.040 0.000 2.312 232 c CB 0.934 43.447 42.510 0.004 0.000 2.428 232 c HN 0.608 nan 8.230 nan 0.000 0.564 233 P HA -0.072 nan 4.420 nan 0.000 0.225 233 P C 0.580 177.911 177.300 0.052 0.000 1.148 233 P CA 1.304 64.438 63.100 0.058 0.000 0.779 233 P CB -0.135 31.584 31.700 0.033 0.000 0.780 234 D N -1.601 118.816 120.400 0.028 0.000 2.352 234 D HA -0.034 4.605 4.640 -0.003 0.000 0.236 234 D C 0.028 176.349 176.300 0.034 0.000 1.148 234 D CA -0.556 53.460 54.000 0.026 0.000 0.844 234 D CB -1.397 39.406 40.800 0.006 0.000 0.933 234 D HN -0.135 nan 8.370 nan 0.000 0.507 235 N N 0.066 118.796 118.700 0.050 0.000 2.721 235 N HA -0.161 4.577 4.740 -0.003 0.000 0.249 235 N C -0.451 175.076 175.510 0.029 0.000 1.072 235 N CA 1.461 54.541 53.050 0.051 0.000 0.710 235 N CB -1.804 36.718 38.487 0.058 0.000 0.993 235 N HN 0.708 nan 8.380 nan 0.000 0.547 236 T N -3.236 111.329 114.554 0.018 0.000 2.927 236 T HA 0.760 5.108 4.350 -0.003 0.000 0.286 236 T C 0.267 174.963 174.700 -0.007 0.000 1.040 236 T CA -0.895 61.205 62.100 -0.000 0.000 1.010 236 T CB 2.384 71.248 68.868 -0.007 0.000 1.177 236 T HN 0.135 nan 8.240 nan 0.000 0.546 237 R N 0.099 120.584 120.500 -0.025 0.000 2.637 237 R HA 0.728 5.066 4.340 -0.003 0.000 0.291 237 R C -0.548 175.737 176.300 -0.024 0.000 0.963 237 R CA -0.862 55.218 56.100 -0.033 0.000 0.901 237 R CB 1.829 32.087 30.300 -0.071 0.000 1.160 237 R HN 0.576 nan 8.270 nan 0.000 0.457 238 K N 1.846 122.238 120.400 -0.013 0.000 2.512 238 K HA 0.445 4.763 4.320 -0.003 0.000 0.263 238 K C -2.664 173.939 176.600 0.005 0.000 0.966 238 K CA -2.104 54.177 56.287 -0.010 0.000 0.851 238 K CB 2.436 34.929 32.500 -0.012 0.000 1.395 238 K HN 0.338 nan 8.250 nan 0.000 0.440 239 P HA -0.050 nan 4.420 nan 0.000 0.270 239 P C 1.022 178.358 177.300 0.061 0.000 1.223 239 P CA -0.248 62.867 63.100 0.024 0.000 0.785 239 P CB 0.486 32.198 31.700 0.019 0.000 0.923 240 V N -0.753 119.203 119.914 0.070 0.000 2.720 240 V HA -0.238 3.880 4.120 -0.003 0.000 0.256 240 V C 1.450 177.735 176.094 0.318 0.000 1.082 240 V CA 2.273 64.640 62.300 0.110 0.000 1.101 240 V CB -1.940 29.843 31.823 -0.067 0.000 0.693 240 V HN 0.533 nan 8.190 nan 0.000 0.479 241 D N -0.510 120.074 120.400 0.307 0.000 2.355 241 D HA -0.061 4.577 4.640 -0.003 0.000 0.218 241 D C 1.569 177.874 176.300 0.008 0.000 1.004 241 D CA 0.328 54.545 54.000 0.361 0.000 0.880 241 D CB -0.295 40.670 40.800 0.275 0.000 0.911 241 D HN 0.324 nan 8.370 nan 0.000 0.528 242 K N 0.731 121.121 120.400 -0.017 0.000 2.596 242 K HA 0.090 4.409 4.320 -0.003 0.000 0.211 242 K C 0.697 177.185 176.600 -0.186 0.000 1.046 242 K CA -0.259 55.931 56.287 -0.161 0.000 1.202 242 K CB -0.444 32.008 32.500 -0.080 0.000 0.925 242 K HN 0.422 nan 8.250 nan 0.000 0.486 243 F N 0.487 120.410 119.950 -0.044 0.000 2.192 243 F HA -0.141 4.385 4.527 -0.003 0.000 0.301 243 F C 1.648 177.370 175.800 -0.131 0.000 1.079 243 F CA 0.972 58.926 58.000 -0.075 0.000 1.303 243 F CB -0.490 38.449 39.000 -0.102 0.000 1.024 243 F HN -0.126 nan 8.300 nan 0.000 0.494 244 K N 0.225 120.237 120.400 -0.647 0.000 2.211 244 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 244 K C 1.030 177.605 176.600 -0.042 0.000 1.047 244 K CA 1.604 57.678 56.287 -0.354 0.000 0.935 244 K CB -0.294 31.933 32.500 -0.454 0.000 0.728 244 K HN 0.440 nan 8.250 nan 0.000 0.452 245 D N -1.297 119.029 120.400 -0.123 0.000 2.389 245 D HA 0.003 4.641 4.640 -0.003 0.000 0.206 245 D C 0.001 176.208 176.300 -0.156 0.000 1.055 245 D CA 0.286 54.215 54.000 -0.118 0.000 0.856 245 D CB 0.519 41.256 40.800 -0.105 0.000 0.957 245 D HN 0.040 nan 8.370 nan 0.000 0.509 246 c N 3.144 121.679 118.600 -0.107 0.000 3.287 246 c HA 0.310 4.878 4.570 -0.003 0.000 0.260 246 c C -0.826 173.298 174.090 0.057 0.000 1.133 246 c CA -0.452 55.839 56.329 -0.064 0.000 1.402 246 c CB -0.996 41.511 42.510 -0.006 0.000 1.832 246 c HN 0.378 nan 8.230 nan 0.000 0.509 247 H N 2.244 121.382 119.070 0.114 0.000 3.016 247 H HA 0.389 4.944 4.556 -0.003 0.000 0.362 247 H C -0.363 175.054 175.328 0.147 0.000 1.233 247 H CA -0.854 55.295 56.048 0.168 0.000 1.124 247 H CB 0.935 30.856 29.762 0.265 0.000 1.850 247 H HN 0.331 nan 8.280 nan 0.000 0.549 248 L N 0.404 121.824 121.223 0.329 0.000 2.375 248 L HA 0.425 4.763 4.340 -0.003 0.000 0.215 248 L C 0.830 177.842 176.870 0.237 0.000 1.108 248 L CA 0.923 55.896 54.840 0.222 0.000 0.830 248 L CB 0.096 42.258 42.059 0.172 0.000 0.959 248 L HN 0.748 nan 8.230 nan 0.000 0.457 249 A N -0.079 122.919 122.820 0.296 0.000 2.590 249 A HA 0.509 4.827 4.320 -0.003 0.000 0.294 249 A C -1.266 176.263 177.584 -0.092 0.000 1.046 249 A CA -0.651 51.456 52.037 0.117 0.000 0.684 249 A CB 1.286 20.258 19.000 -0.047 0.000 1.279 249 A HN 0.017 nan 8.150 nan 0.000 0.415 250 R N 1.075 121.431 120.500 -0.240 0.000 2.294 250 R HA 0.680 5.019 4.340 -0.003 0.000 0.319 250 R C -0.964 175.065 176.300 -0.451 0.000 0.984 250 R CA -0.112 55.686 56.100 -0.503 0.000 0.861 250 R CB 1.146 31.159 30.300 -0.479 0.000 1.104 250 R HN 1.290 nan 8.270 nan 0.000 0.451 251 V N 1.459 121.030 119.914 -0.571 0.000 2.962 251 V HA 0.669 4.787 4.120 -0.003 0.000 0.313 251 V C -2.664 173.173 176.094 -0.428 0.000 1.099 251 V CA -2.608 59.350 62.300 -0.570 0.000 0.971 251 V CB 1.946 33.291 31.823 -0.795 0.000 1.028 251 V HN 0.690 nan 8.190 nan 0.000 0.430 252 P HA 0.187 nan 4.420 nan 0.000 0.271 252 P C 0.222 177.660 177.300 0.231 0.000 1.216 252 P CA 0.341 63.414 63.100 -0.045 0.000 0.776 252 P CB 1.026 32.651 31.700 -0.126 0.000 0.881 253 S N 2.698 118.617 115.700 0.366 0.000 2.580 253 S HA 0.029 4.497 4.470 -0.003 0.000 0.266 253 S C 0.325 175.370 174.600 0.743 0.000 1.354 253 S CA -0.199 58.379 58.200 0.628 0.000 1.008 253 S CB -0.475 62.845 63.200 0.201 0.000 0.898 253 S HN 0.477 nan 8.310 nan 0.000 0.555 254 H N 0.328 119.791 119.070 0.655 0.000 2.852 254 H HA 0.469 5.023 4.556 -0.003 0.000 0.362 254 H C 0.441 176.031 175.328 0.437 0.000 1.122 254 H CA 0.110 56.477 56.048 0.531 0.000 1.419 254 H CB 0.459 30.522 29.762 0.500 0.000 1.401 254 H HN 0.907 nan 8.280 nan 0.000 0.609 255 A N 1.991 125.084 122.820 0.455 0.000 2.539 255 A HA 0.432 4.750 4.320 -0.003 0.000 0.296 255 A C -0.861 176.871 177.584 0.246 0.000 1.073 255 A CA -0.716 51.493 52.037 0.286 0.000 0.700 255 A CB 1.296 20.260 19.000 -0.060 0.000 1.296 255 A HN 0.443 nan 8.150 nan 0.000 0.405 256 V N 2.038 122.110 119.914 0.264 0.000 2.530 256 V HA 0.420 4.538 4.120 -0.003 0.000 0.282 256 V C 0.537 176.647 176.094 0.027 0.000 1.048 256 V CA 0.031 62.448 62.300 0.195 0.000 0.997 256 V CB 0.874 32.868 31.823 0.286 0.000 0.987 256 V HN 1.020 nan 8.190 nan 0.000 0.477 257 V N 2.511 122.394 119.914 -0.052 0.000 2.975 257 V HA 1.083 5.201 4.120 -0.003 0.000 0.318 257 V C -0.081 175.938 176.094 -0.126 0.000 1.077 257 V CA -0.482 61.767 62.300 -0.085 0.000 1.000 257 V CB 1.662 33.443 31.823 -0.069 0.000 1.066 257 V HN 1.207 nan 8.190 nan 0.000 0.452 258 A N 2.013 124.775 122.820 -0.097 0.000 2.612 258 A HA 0.746 5.065 4.320 -0.003 0.000 0.293 258 A C -0.343 177.202 177.584 -0.064 0.000 1.075 258 A CA -1.165 50.815 52.037 -0.095 0.000 0.680 258 A CB 1.236 20.189 19.000 -0.079 0.000 1.279 258 A HN 0.933 nan 8.150 nan 0.000 0.411 259 R N 0.537 121.005 120.500 -0.054 0.000 2.619 259 R HA 0.119 4.457 4.340 -0.003 0.000 0.268 259 R C 0.793 177.073 176.300 -0.033 0.000 0.990 259 R CA 0.649 56.729 56.100 -0.033 0.000 1.092 259 R CB 0.312 30.596 30.300 -0.027 0.000 0.935 259 R HN 0.703 nan 8.270 nan 0.000 0.415 260 S N 1.037 116.720 115.700 -0.028 0.000 2.461 260 S HA -0.076 4.393 4.470 -0.003 0.000 0.228 260 S C 1.495 176.078 174.600 -0.028 0.000 1.005 260 S CA 0.248 58.429 58.200 -0.031 0.000 0.942 260 S CB 0.220 63.401 63.200 -0.030 0.000 0.776 260 S HN 0.476 nan 8.310 nan 0.000 0.514 261 V N 2.006 121.906 119.914 -0.023 0.000 2.337 261 V HA 0.095 4.213 4.120 -0.003 0.000 0.210 261 V C 0.159 176.242 176.094 -0.019 0.000 1.053 261 V CA 1.113 63.400 62.300 -0.021 0.000 1.093 261 V CB -0.261 31.552 31.823 -0.018 0.000 0.690 261 V HN 0.309 nan 8.190 nan 0.000 0.475 262 N N 0.023 118.713 118.700 -0.017 0.000 3.322 262 N HA 0.336 5.075 4.740 -0.003 0.000 0.290 262 N C 0.648 176.148 175.510 -0.016 0.000 1.297 262 N CA 0.588 53.630 53.050 -0.014 0.000 1.167 262 N CB 0.716 39.196 38.487 -0.011 0.000 1.434 262 N HN 0.517 nan 8.380 nan 0.000 0.526 263 G N 0.483 109.272 108.800 -0.018 0.000 2.511 263 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.217 263 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.217 263 G C 0.447 175.337 174.900 -0.017 0.000 1.133 263 G CA 0.009 45.095 45.100 -0.024 0.000 0.792 263 G HN 0.496 nan 8.290 nan 0.000 0.539 264 K N -0.559 119.839 120.400 -0.004 0.000 3.192 264 K HA -0.217 4.101 4.320 -0.003 0.000 0.278 264 K C 1.100 177.720 176.600 0.033 0.000 1.164 264 K CA 0.664 56.959 56.287 0.013 0.000 0.816 264 K CB -1.168 31.338 32.500 0.010 0.000 1.256 264 K HN 0.394 nan 8.250 nan 0.000 0.497 265 E N 1.363 121.579 120.200 0.026 0.000 2.086 265 E HA -0.238 4.110 4.350 -0.003 0.000 0.205 265 E C 1.440 178.106 176.600 0.111 0.000 1.027 265 E CA 2.265 58.694 56.400 0.047 0.000 0.830 265 E CB 0.019 29.724 29.700 0.008 0.000 0.751 265 E HN 0.392 nan 8.360 nan 0.000 0.456 266 D N -0.074 120.384 120.400 0.097 0.000 2.123 266 D HA -0.191 4.447 4.640 -0.003 0.000 0.196 266 D C 1.877 178.267 176.300 0.150 0.000 0.992 266 D CA 1.396 55.480 54.000 0.140 0.000 0.833 266 D CB -0.295 40.560 40.800 0.093 0.000 0.954 266 D HN 0.261 nan 8.370 nan 0.000 0.455 267 A N 1.073 123.955 122.820 0.103 0.000 1.898 267 A HA -0.096 4.223 4.320 -0.003 0.000 0.216 267 A C 2.408 180.062 177.584 0.116 0.000 1.181 267 A CA 0.704 52.793 52.037 0.086 0.000 0.620 267 A CB -0.695 18.339 19.000 0.056 0.000 0.819 267 A HN 0.127 nan 8.150 nan 0.000 0.442 268 I N -1.680 118.978 120.570 0.147 0.000 2.127 268 I HA -0.301 3.867 4.170 -0.003 0.000 0.241 268 I C 2.553 178.812 176.117 0.237 0.000 1.075 268 I CA 1.655 63.078 61.300 0.205 0.000 1.334 268 I CB -0.349 37.757 38.000 0.175 0.000 1.040 268 I HN 0.713 nan 8.210 nan 0.000 0.405 269 W N 2.133 123.466 121.300 0.056 0.000 2.358 269 W HA -0.271 4.387 4.660 -0.003 0.000 0.303 269 W C 2.407 178.963 176.519 0.063 0.000 1.208 269 W CA 1.916 59.290 57.345 0.049 0.000 1.274 269 W CB -0.320 29.163 29.460 0.039 0.000 1.138 269 W HN 0.241 nan 8.180 nan 0.000 0.515 270 N N 1.388 120.112 118.700 0.040 0.000 2.036 270 N HA -0.281 4.457 4.740 -0.003 0.000 0.195 270 N C 1.927 177.383 175.510 -0.090 0.000 1.037 270 N CA 2.624 55.643 53.050 -0.052 0.000 0.855 270 N CB -1.054 37.457 38.487 0.040 0.000 1.033 270 N HN 0.174 nan 8.380 nan 0.000 0.423 271 L N 0.350 121.565 121.223 -0.013 0.000 2.012 271 L HA -0.068 4.271 4.340 -0.003 0.000 0.210 271 L C 2.040 178.918 176.870 0.013 0.000 1.073 271 L CA 1.640 56.490 54.840 0.017 0.000 0.748 271 L CB -0.699 41.396 42.059 0.061 0.000 0.891 271 L HN 0.340 nan 8.230 nan 0.000 0.431 272 L N -1.034 120.133 121.223 -0.093 0.000 2.109 272 L HA -0.122 4.216 4.340 -0.003 0.000 0.207 272 L C 2.839 179.545 176.870 -0.274 0.000 1.086 272 L CA 1.022 55.723 54.840 -0.231 0.000 0.760 272 L CB -0.592 41.151 42.059 -0.527 0.000 0.910 272 L HN 0.291 nan 8.230 nan 0.000 0.437 273 R N -0.116 120.029 120.500 -0.592 0.000 2.083 273 R HA -0.174 4.165 4.340 -0.003 0.000 0.237 273 R C 2.349 178.532 176.300 -0.195 0.000 1.137 273 R CA 1.521 57.308 56.100 -0.522 0.000 0.951 273 R CB -0.069 29.819 30.300 -0.686 0.000 0.851 273 R HN 0.452 nan 8.270 nan 0.000 0.434 274 Q N -0.525 119.195 119.800 -0.135 0.000 2.016 274 Q HA -0.079 4.259 4.340 -0.003 0.000 0.200 274 Q C 2.118 178.129 176.000 0.019 0.000 0.978 274 Q CA 1.434 57.209 55.803 -0.047 0.000 0.833 274 Q CB -0.205 28.520 28.738 -0.022 0.000 0.895 274 Q HN 0.340 nan 8.270 nan 0.000 0.427 275 A N 1.347 124.243 122.820 0.127 0.000 1.917 275 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 275 A C 2.052 179.722 177.584 0.143 0.000 1.182 275 A CA 1.984 54.198 52.037 0.295 0.000 0.633 275 A CB -0.690 18.602 19.000 0.487 0.000 0.819 275 A HN 0.476 nan 8.150 nan 0.000 0.448 276 Q N -0.723 119.125 119.800 0.080 0.000 2.079 276 Q HA -0.201 4.137 4.340 -0.003 0.000 0.200 276 Q C 2.094 178.098 176.000 0.007 0.000 0.974 276 Q CA 1.602 57.440 55.803 0.059 0.000 0.840 276 Q CB -0.228 28.593 28.738 0.138 0.000 0.898 276 Q HN 0.757 nan 8.270 nan 0.000 0.430 277 E N 0.217 120.401 120.200 -0.027 0.000 2.077 277 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 277 E C 1.787 178.314 176.600 -0.121 0.000 0.989 277 E CA 1.172 57.536 56.400 -0.059 0.000 0.800 277 E CB 0.191 29.854 29.700 -0.061 0.000 0.746 277 E HN 0.287 nan 8.360 nan 0.000 0.452 278 K N -1.002 119.270 120.400 -0.213 0.000 2.186 278 K HA -0.014 4.305 4.320 -0.003 0.000 0.202 278 K C 0.871 177.065 176.600 -0.677 0.000 1.052 278 K CA 0.703 56.694 56.287 -0.494 0.000 0.965 278 K CB 0.267 32.351 32.500 -0.693 0.000 0.746 278 K HN 0.044 nan 8.250 nan 0.000 0.457 279 F N -0.236 119.723 119.950 0.013 0.000 2.735 279 F HA 0.306 4.832 4.527 -0.003 0.000 0.308 279 F C 1.056 176.765 175.800 -0.152 0.000 1.112 279 F CA -0.914 57.063 58.000 -0.037 0.000 1.235 279 F CB 0.217 39.243 39.000 0.044 0.000 1.027 279 F HN -0.106 nan 8.300 nan 0.000 0.528 280 G N -0.191 108.621 108.800 0.020 0.000 2.525 280 G HA2 0.024 3.982 3.960 -0.003 0.000 0.276 280 G HA3 0.024 3.982 3.960 -0.003 0.000 0.276 280 G C 0.094 175.036 174.900 0.070 0.000 1.388 280 G CA -0.610 44.521 45.100 0.052 0.000 1.050 280 G HN -0.035 nan 8.290 nan 0.000 0.520 281 K N 1.046 121.510 120.400 0.107 0.000 2.272 281 K HA -0.126 4.192 4.320 -0.003 0.000 0.259 281 K C 0.174 176.783 176.600 0.015 0.000 1.280 281 K CA 0.855 57.167 56.287 0.043 0.000 1.275 281 K CB -0.736 31.757 32.500 -0.011 0.000 0.800 281 K HN 0.619 nan 8.250 nan 0.000 0.484 282 D N 3.351 123.759 120.400 0.013 0.000 3.003 282 D HA -0.190 4.449 4.640 -0.003 0.000 0.223 282 D C 0.144 176.450 176.300 0.011 0.000 1.204 282 D CA 0.851 54.856 54.000 0.009 0.000 0.828 282 D CB 0.035 40.837 40.800 0.002 0.000 0.918 282 D HN 0.541 nan 8.370 nan 0.000 0.401 283 K N -0.295 120.118 120.400 0.021 0.000 2.403 283 K HA 0.148 4.466 4.320 -0.003 0.000 0.199 283 K C 0.402 177.019 176.600 0.028 0.000 1.199 283 K CA 0.088 56.379 56.287 0.006 0.000 0.924 283 K CB 0.811 33.297 32.500 -0.024 0.000 1.137 283 K HN 0.198 nan 8.250 nan 0.000 0.510 284 S N 0.926 116.684 115.700 0.095 0.000 2.619 284 S HA 0.371 4.840 4.470 -0.003 0.000 0.280 284 S C -2.541 172.154 174.600 0.158 0.000 1.150 284 S CA -1.262 57.034 58.200 0.159 0.000 0.978 284 S CB 1.715 65.107 63.200 0.320 0.000 1.041 284 S HN -0.200 nan 8.310 nan 0.000 0.485 285 P HA 0.083 nan 4.420 nan 0.000 0.229 285 P C 0.656 178.027 177.300 0.118 0.000 1.160 285 P CA 0.574 63.730 63.100 0.092 0.000 0.777 285 P CB 0.135 31.875 31.700 0.066 0.000 0.814 286 K N -1.497 119.008 120.400 0.175 0.000 2.063 286 K HA -0.033 4.285 4.320 -0.003 0.000 0.208 286 K C 0.420 177.149 176.600 0.214 0.000 1.048 286 K CA 1.002 57.403 56.287 0.189 0.000 0.928 286 K CB -0.144 32.510 32.500 0.257 0.000 0.713 286 K HN 0.144 nan 8.250 nan 0.000 0.442 287 F N 0.310 120.260 119.950 0.000 0.000 2.635 287 F HA 0.240 4.765 4.527 -0.003 0.000 0.314 287 F C -1.969 173.794 175.800 -0.061 0.000 1.119 287 F CA -0.983 56.913 58.000 -0.172 0.000 1.000 287 F CB 1.851 40.482 39.000 -0.615 0.000 1.278 287 F HN -0.260 nan 8.300 nan 0.000 0.446 288 Q N 5.218 124.561 119.800 -0.763 0.000 2.357 288 Q HA 0.391 4.729 4.340 -0.003 0.000 0.266 288 Q C 0.474 175.832 176.000 -1.070 0.000 1.021 288 Q CA -0.507 54.926 55.803 -0.617 0.000 0.784 288 Q CB 1.840 30.399 28.738 -0.299 0.000 1.243 288 Q HN 0.781 nan 8.270 nan 0.000 0.465 289 L N 2.096 122.735 121.223 -0.974 0.000 2.079 289 L HA -0.068 4.270 4.340 -0.003 0.000 0.210 289 L C 0.244 176.573 176.870 -0.902 0.000 1.081 289 L CA 1.970 56.139 54.840 -1.118 0.000 0.752 289 L CB 0.047 41.381 42.059 -1.208 0.000 0.896 289 L HN 0.679 nan 8.230 nan 0.000 0.433 290 F N -0.726 119.045 119.950 -0.300 0.000 2.850 290 F HA 0.518 5.043 4.527 -0.003 0.000 0.306 290 F C 0.910 176.625 175.800 -0.142 0.000 1.162 290 F CA -0.268 57.630 58.000 -0.170 0.000 1.327 290 F CB -0.272 38.623 39.000 -0.174 0.000 0.953 290 F HN -0.023 nan 8.300 nan 0.000 0.507 291 G N -0.710 108.034 108.800 -0.094 0.000 2.519 291 G HA2 0.594 4.552 3.960 -0.003 0.000 0.307 291 G HA3 0.594 4.552 3.960 -0.003 0.000 0.307 291 G C -1.115 173.737 174.900 -0.080 0.000 1.266 291 G CA -0.704 44.351 45.100 -0.075 0.000 0.970 291 G HN 0.001 nan 8.290 nan 0.000 0.481 292 S N 1.554 117.237 115.700 -0.028 0.000 2.532 292 S HA 0.603 5.071 4.470 -0.003 0.000 0.299 292 S C -2.496 172.107 174.600 0.005 0.000 1.105 292 S CA -0.751 57.446 58.200 -0.005 0.000 1.018 292 S CB 2.027 65.241 63.200 0.023 0.000 1.021 292 S HN 0.559 nan 8.310 nan 0.000 0.483 293 P HA -0.001 nan 4.420 nan 0.000 0.263 293 P C 0.738 178.052 177.300 0.024 0.000 1.168 293 P CA 0.291 63.405 63.100 0.023 0.000 0.759 293 P CB 0.378 32.099 31.700 0.035 0.000 0.782 294 S N 2.512 118.224 115.700 0.021 0.000 2.461 294 S HA -0.152 4.316 4.470 -0.003 0.000 0.246 294 S C 2.125 176.741 174.600 0.025 0.000 1.007 294 S CA 1.731 59.944 58.200 0.022 0.000 0.976 294 S CB -0.847 62.365 63.200 0.019 0.000 0.763 294 S HN 0.717 nan 8.310 nan 0.000 0.508 295 G N 0.183 108.999 108.800 0.026 0.000 2.440 295 G HA2 -0.094 3.865 3.960 -0.003 0.000 0.218 295 G HA3 -0.094 3.865 3.960 -0.003 0.000 0.218 295 G C 0.687 175.607 174.900 0.034 0.000 1.154 295 G CA 0.619 45.735 45.100 0.028 0.000 0.767 295 G HN 0.493 nan 8.290 nan 0.000 0.552 296 Q N -1.144 118.678 119.800 0.038 0.000 2.633 296 Q HA 0.615 4.953 4.340 -0.003 0.000 0.292 296 Q C -0.861 175.170 176.000 0.051 0.000 1.089 296 Q CA -0.643 55.188 55.803 0.047 0.000 0.811 296 Q CB 1.742 30.508 28.738 0.047 0.000 1.472 296 Q HN 0.037 nan 8.270 nan 0.000 0.464 297 K N 1.099 121.538 120.400 0.064 0.000 2.498 297 K HA 0.251 4.570 4.320 -0.003 0.000 0.254 297 K C -1.254 175.394 176.600 0.080 0.000 0.933 297 K CA -0.589 55.738 56.287 0.065 0.000 0.806 297 K CB 1.556 34.096 32.500 0.068 0.000 1.301 297 K HN 0.525 nan 8.250 nan 0.000 0.432 298 D N 1.310 121.761 120.400 0.084 0.000 2.699 298 D HA -0.167 4.471 4.640 -0.003 0.000 0.239 298 D C -0.541 175.822 176.300 0.105 0.000 1.136 298 D CA 0.612 54.683 54.000 0.118 0.000 0.668 298 D CB -0.771 40.114 40.800 0.142 0.000 1.060 298 D HN 0.172 nan 8.370 nan 0.000 0.429 299 L N 0.659 121.924 121.223 0.070 0.000 2.361 299 L HA 0.256 4.595 4.340 -0.003 0.000 0.278 299 L C 1.966 178.817 176.870 -0.031 0.000 1.113 299 L CA 0.193 55.051 54.840 0.030 0.000 0.849 299 L CB 0.079 42.151 42.059 0.021 0.000 1.155 299 L HN 0.368 nan 8.230 nan 0.000 0.452 300 L N 1.423 122.590 121.223 -0.094 0.000 3.417 300 L HA -0.353 3.985 4.340 -0.003 0.000 0.368 300 L C -0.179 176.335 176.870 -0.593 0.000 0.810 300 L CA 1.474 56.088 54.840 -0.376 0.000 3.108 300 L CB -1.176 40.517 42.059 -0.610 0.000 0.687 300 L HN 0.400 nan 8.230 nan 0.000 0.756 301 F N -0.936 119.117 119.950 0.172 0.000 2.650 301 F HA 0.541 5.066 4.527 -0.003 0.000 0.320 301 F C 0.501 176.469 175.800 0.280 0.000 1.091 301 F CA -1.003 57.182 58.000 0.309 0.000 0.962 301 F CB 0.705 39.944 39.000 0.397 0.000 1.363 301 F HN -0.263 nan 8.300 nan 0.000 0.482 302 K N 1.630 122.339 120.400 0.513 0.000 2.412 302 K HA 0.054 4.373 4.320 -0.003 0.000 0.281 302 K C -0.868 175.863 176.600 0.218 0.000 1.027 302 K CA -0.058 56.400 56.287 0.284 0.000 0.989 302 K CB 0.340 32.957 32.500 0.195 0.000 0.935 302 K HN 0.540 nan 8.250 nan 0.000 0.475 303 D N 1.621 122.091 120.400 0.116 0.000 2.458 303 D HA -0.024 4.614 4.640 -0.003 0.000 0.243 303 D C 0.439 176.729 176.300 -0.018 0.000 1.146 303 D CA 0.537 54.581 54.000 0.073 0.000 0.877 303 D CB 0.629 41.447 40.800 0.031 0.000 1.176 303 D HN 0.532 nan 8.370 nan 0.000 0.461 304 S N -0.848 114.844 115.700 -0.013 0.000 3.084 304 S HA -0.202 4.266 4.470 -0.003 0.000 0.277 304 S C 0.513 174.976 174.600 -0.228 0.000 1.295 304 S CA 0.687 58.824 58.200 -0.105 0.000 1.170 304 S CB -1.396 61.739 63.200 -0.107 0.000 1.412 304 S HN 0.834 nan 8.310 nan 0.000 0.669 305 A N 0.920 123.537 122.820 -0.337 0.000 2.483 305 A HA 0.542 4.860 4.320 -0.003 0.000 0.238 305 A C 1.212 178.171 177.584 -1.042 0.000 1.070 305 A CA 0.550 52.248 52.037 -0.564 0.000 0.770 305 A CB -0.093 18.514 19.000 -0.655 0.000 1.008 305 A HN 1.068 nan 8.150 nan 0.000 0.497 306 I N -1.085 119.029 120.570 -0.760 0.000 4.018 306 I HA 0.594 4.763 4.170 -0.003 0.000 0.337 306 I C 0.611 176.412 176.117 -0.528 0.000 1.327 306 I CA 0.362 61.328 61.300 -0.556 0.000 1.100 306 I CB -0.095 37.739 38.000 -0.277 0.000 1.025 306 I HN 0.850 nan 8.210 nan 0.000 0.396 307 G N 0.728 109.041 108.800 -0.812 0.000 2.345 307 G HA2 0.310 4.269 3.960 -0.003 0.000 0.285 307 G HA3 0.310 4.269 3.960 -0.003 0.000 0.285 307 G C -1.742 172.736 174.900 -0.704 0.000 1.297 307 G CA -0.826 43.938 45.100 -0.559 0.000 0.875 307 G HN 0.045 nan 8.290 nan 0.000 0.506 308 F N 0.064 120.080 119.950 0.110 0.000 2.561 308 F HA 0.844 5.369 4.527 -0.003 0.000 0.321 308 F C 0.525 176.558 175.800 0.389 0.000 1.065 308 F CA -0.820 57.327 58.000 0.245 0.000 0.934 308 F CB 2.619 41.822 39.000 0.339 0.000 1.215 308 F HN 0.528 nan 8.300 nan 0.000 0.471 309 S N 1.478 117.537 115.700 0.597 0.000 2.594 309 S HA 0.496 4.964 4.470 -0.003 0.000 0.296 309 S C -0.824 173.911 174.600 0.226 0.000 1.124 309 S CA -0.768 57.701 58.200 0.449 0.000 1.011 309 S CB 0.991 64.406 63.200 0.358 0.000 1.016 309 S HN 0.724 nan 8.310 nan 0.000 0.485 310 R N 3.355 123.676 120.500 -0.298 0.000 2.442 310 R HA 0.387 4.725 4.340 -0.003 0.000 0.291 310 R C -0.929 175.086 176.300 -0.475 0.000 1.069 310 R CA -0.178 55.487 56.100 -0.726 0.000 1.022 310 R CB 0.390 29.870 30.300 -1.367 0.000 0.976 310 R HN 0.530 nan 8.270 nan 0.000 0.443 311 V N 8.210 127.837 119.914 -0.478 0.000 2.385 311 V HA 0.225 4.343 4.120 -0.003 0.000 0.269 311 V C -1.914 173.880 176.094 -0.501 0.000 1.043 311 V CA -1.931 59.960 62.300 -0.682 0.000 0.906 311 V CB 1.164 32.738 31.823 -0.415 0.000 0.995 311 V HN 0.846 nan 8.190 nan 0.000 0.467 312 P HA 0.059 nan 4.420 nan 0.000 0.264 312 P C -1.984 175.191 177.300 -0.208 0.000 1.179 312 P CA -0.774 62.155 63.100 -0.284 0.000 0.763 312 P CB 0.034 31.609 31.700 -0.209 0.000 0.806 313 P HA -0.161 nan 4.420 nan 0.000 0.218 313 P C 1.337 178.582 177.300 -0.092 0.000 1.146 313 P CA 1.259 64.291 63.100 -0.114 0.000 0.813 313 P CB 0.084 31.731 31.700 -0.089 0.000 0.778 314 R N -0.208 120.240 120.500 -0.086 0.000 2.280 314 R HA 0.086 4.424 4.340 -0.003 0.000 0.207 314 R C 0.575 176.837 176.300 -0.064 0.000 1.043 314 R CA 0.266 56.326 56.100 -0.067 0.000 1.006 314 R CB -1.257 29.009 30.300 -0.057 0.000 0.885 314 R HN 0.149 nan 8.270 nan 0.000 0.467 315 I N 2.438 122.966 120.570 -0.070 0.000 2.396 315 I HA 0.055 4.223 4.170 -0.003 0.000 0.289 315 I C 0.013 176.108 176.117 -0.037 0.000 1.056 315 I CA -0.498 60.779 61.300 -0.038 0.000 1.365 315 I CB 0.760 38.752 38.000 -0.013 0.000 1.407 315 I HN 0.220 nan 8.210 nan 0.000 0.509 316 D N 3.734 124.111 120.400 -0.039 0.000 2.549 316 D HA 0.177 4.816 4.640 -0.003 0.000 0.270 316 D C 1.096 177.383 176.300 -0.023 0.000 1.181 316 D CA -0.572 53.399 54.000 -0.048 0.000 1.070 316 D CB 0.453 41.209 40.800 -0.072 0.000 1.154 316 D HN 0.432 nan 8.370 nan 0.000 0.602 317 S N -1.188 114.492 115.700 -0.033 0.000 2.368 317 S HA -0.089 4.379 4.470 -0.003 0.000 0.225 317 S C 2.106 176.668 174.600 -0.063 0.000 1.030 317 S CA 1.125 59.341 58.200 0.027 0.000 0.999 317 S CB -1.408 61.825 63.200 0.056 0.000 0.844 317 S HN 0.706 nan 8.310 nan 0.000 0.459 318 G N 1.856 110.408 108.800 -0.414 0.000 2.418 318 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.217 318 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.217 318 G C 1.478 176.035 174.900 -0.572 0.000 1.158 318 G CA 0.852 45.243 45.100 -1.181 0.000 0.771 318 G HN 0.489 nan 8.290 nan 0.000 0.545 319 L N -1.077 119.983 121.223 -0.271 0.000 2.083 319 L HA -0.054 4.284 4.340 -0.003 0.000 0.209 319 L C 2.568 179.436 176.870 -0.003 0.000 1.083 319 L CA 1.128 55.899 54.840 -0.115 0.000 0.752 319 L CB -0.413 41.609 42.059 -0.062 0.000 0.899 319 L HN 0.316 nan 8.230 nan 0.000 0.433 320 Y N 0.678 120.958 120.300 -0.034 0.000 2.181 320 Y HA -0.247 4.302 4.550 -0.003 0.000 0.288 320 Y C 2.314 178.288 175.900 0.123 0.000 1.146 320 Y CA 1.580 59.729 58.100 0.081 0.000 1.164 320 Y CB -0.066 38.452 38.460 0.097 0.000 0.982 320 Y HN 0.022 nan 8.280 nan 0.000 0.515 321 L N -0.138 121.204 121.223 0.199 0.000 2.291 321 L HA 0.099 4.438 4.340 -0.003 0.000 0.214 321 L C 1.153 178.126 176.870 0.172 0.000 1.120 321 L CA 0.550 55.545 54.840 0.258 0.000 0.799 321 L CB -1.133 41.143 42.059 0.362 0.000 0.925 321 L HN 0.448 nan 8.230 nan 0.000 0.446 322 G N -0.517 108.319 108.800 0.060 0.000 2.705 322 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.686 322 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.686 322 G C 0.651 175.624 174.900 0.122 0.000 1.285 322 G CA -0.132 44.999 45.100 0.051 0.000 0.800 322 G HN 0.214 nan 8.290 nan 0.000 0.611 323 S N 0.654 116.405 115.700 0.085 0.000 2.368 323 S HA 0.013 4.481 4.470 -0.003 0.000 0.225 323 S C 2.691 177.376 174.600 0.140 0.000 1.030 323 S CA 2.019 60.295 58.200 0.127 0.000 0.999 323 S CB -0.750 62.491 63.200 0.068 0.000 0.844 323 S HN 2.226 nan 8.310 nan 0.000 0.459 324 G N 0.981 109.845 108.800 0.107 0.000 2.587 324 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.217 324 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.217 324 G C 1.364 176.359 174.900 0.159 0.000 1.240 324 G CA 1.232 46.395 45.100 0.105 0.000 0.794 324 G HN 0.549 nan 8.290 nan 0.000 0.580 325 Y N 0.481 120.810 120.300 0.049 0.000 2.220 325 Y HA 0.069 4.617 4.550 -0.003 0.000 0.291 325 Y C 2.342 178.290 175.900 0.081 0.000 1.129 325 Y CA 0.752 58.878 58.100 0.043 0.000 1.161 325 Y CB -0.655 37.827 38.460 0.037 0.000 0.997 325 Y HN 0.172 nan 8.280 nan 0.000 0.522 326 F N 1.005 120.883 119.950 -0.120 0.000 2.095 326 F HA -0.228 4.297 4.527 -0.003 0.000 0.298 326 F C 2.630 178.342 175.800 -0.147 0.000 1.104 326 F CA 2.616 60.523 58.000 -0.154 0.000 1.232 326 F CB -0.903 38.098 39.000 0.001 0.000 0.987 326 F HN 0.176 nan 8.300 nan 0.000 0.475 327 T N -1.698 112.819 114.554 -0.061 0.000 2.904 327 T HA 0.034 4.382 4.350 -0.003 0.000 0.267 327 T C 2.163 176.755 174.700 -0.179 0.000 1.059 327 T CA 0.807 62.814 62.100 -0.155 0.000 1.137 327 T CB -1.032 67.821 68.868 -0.024 0.000 0.879 327 T HN 0.251 nan 8.240 nan 0.000 0.467 328 A N 1.927 124.675 122.820 -0.121 0.000 1.908 328 A HA 0.063 4.382 4.320 -0.003 0.000 0.218 328 A C 2.368 179.824 177.584 -0.213 0.000 1.181 328 A CA 1.521 53.494 52.037 -0.107 0.000 0.627 328 A CB -0.933 18.072 19.000 0.008 0.000 0.818 328 A HN 0.597 nan 8.150 nan 0.000 0.445 329 I N -0.627 119.708 120.570 -0.390 0.000 2.127 329 I HA -0.366 3.802 4.170 -0.003 0.000 0.241 329 I C 2.824 178.633 176.117 -0.513 0.000 1.075 329 I CA 1.893 62.859 61.300 -0.556 0.000 1.334 329 I CB -0.589 36.827 38.000 -0.974 0.000 1.040 329 I HN 0.441 nan 8.210 nan 0.000 0.405 330 Q N 0.543 120.022 119.800 -0.535 0.000 2.135 330 Q HA -0.215 4.123 4.340 -0.003 0.000 0.204 330 Q C 1.834 177.729 176.000 -0.175 0.000 0.981 330 Q CA 1.660 57.259 55.803 -0.340 0.000 0.856 330 Q CB -0.341 28.200 28.738 -0.328 0.000 0.902 330 Q HN 0.601 nan 8.270 nan 0.000 0.425 331 N N 0.191 118.800 118.700 -0.152 0.000 2.443 331 N HA -0.094 4.644 4.740 -0.003 0.000 0.184 331 N C 1.322 176.830 175.510 -0.004 0.000 1.037 331 N CA 0.280 53.292 53.050 -0.064 0.000 0.896 331 N CB 0.018 38.470 38.487 -0.059 0.000 0.959 331 N HN 0.218 nan 8.380 nan 0.000 0.442 332 L N 0.285 121.472 121.223 -0.060 0.000 2.465 332 L HA -0.037 4.301 4.340 -0.003 0.000 0.224 332 L C 1.049 177.955 176.870 0.061 0.000 1.145 332 L CA 0.832 55.643 54.840 -0.049 0.000 0.834 332 L CB 0.013 42.000 42.059 -0.121 0.000 0.944 332 L HN 0.090 nan 8.230 nan 0.000 0.451 333 R N -0.478 120.077 120.500 0.092 0.000 2.586 333 R HA 0.239 4.577 4.340 -0.003 0.000 0.336 333 R C -0.418 175.991 176.300 0.181 0.000 1.060 333 R CA -0.030 56.169 56.100 0.166 0.000 1.079 333 R CB 0.405 30.750 30.300 0.075 0.000 1.317 333 R HN 0.093 nan 8.270 nan 0.000 0.568 334 K N 0.561 121.080 120.400 0.199 0.000 2.426 334 K HA 0.293 4.612 4.320 -0.003 0.000 0.251 334 K C -0.390 176.204 176.600 -0.011 0.000 0.941 334 K CA -0.685 55.640 56.287 0.064 0.000 0.808 334 K CB 2.304 34.813 32.500 0.016 0.000 1.265 334 K HN 0.038 nan 8.250 nan 0.000 0.432 335 S N 0.304 115.912 115.700 -0.153 0.000 2.593 335 S HA 0.061 4.529 4.470 -0.003 0.000 0.269 335 S C 0.888 175.402 174.600 -0.143 0.000 1.334 335 S CA -0.354 57.683 58.200 -0.272 0.000 1.015 335 S CB 0.988 64.027 63.200 -0.269 0.000 0.912 335 S HN 0.683 nan 8.310 nan 0.000 0.541 336 E N 0.593 120.706 120.200 -0.145 0.000 2.265 336 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 336 E C 1.489 178.042 176.600 -0.079 0.000 0.996 336 E CA 1.246 57.596 56.400 -0.084 0.000 0.832 336 E CB -0.039 29.615 29.700 -0.077 0.000 0.756 336 E HN 0.718 nan 8.360 nan 0.000 0.491 337 E N 0.553 120.696 120.200 -0.094 0.000 2.046 337 E HA -0.172 4.176 4.350 -0.003 0.000 0.190 337 E C 1.829 178.391 176.600 -0.064 0.000 0.982 337 E CA 0.967 57.321 56.400 -0.076 0.000 0.800 337 E CB -0.061 29.590 29.700 -0.081 0.000 0.756 337 E HN 0.251 nan 8.360 nan 0.000 0.449 338 E N 0.488 120.647 120.200 -0.069 0.000 2.051 338 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 338 E C 1.919 178.493 176.600 -0.044 0.000 0.991 338 E CA 1.325 57.693 56.400 -0.054 0.000 0.799 338 E CB 0.050 29.717 29.700 -0.055 0.000 0.748 338 E HN 0.057 nan 8.360 nan 0.000 0.449 339 V N 1.176 121.064 119.914 -0.043 0.000 2.332 339 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 339 V C 2.413 178.486 176.094 -0.034 0.000 1.055 339 V CA 1.953 64.232 62.300 -0.035 0.000 1.038 339 V CB -0.699 31.107 31.823 -0.030 0.000 0.651 339 V HN 0.496 nan 8.190 nan 0.000 0.450 340 A N -0.691 122.105 122.820 -0.039 0.000 2.067 340 A HA 0.186 4.504 4.320 -0.003 0.000 0.217 340 A C 2.301 179.866 177.584 -0.033 0.000 1.156 340 A CA 1.416 53.431 52.037 -0.036 0.000 0.683 340 A CB -0.400 18.577 19.000 -0.040 0.000 0.808 340 A HN 0.532 nan 8.150 nan 0.000 0.455 341 A N 0.162 122.961 122.820 -0.035 0.000 1.898 341 A HA -0.015 4.303 4.320 -0.003 0.000 0.214 341 A C 2.129 179.696 177.584 -0.028 0.000 1.183 341 A CA 1.655 53.672 52.037 -0.033 0.000 0.622 341 A CB -0.369 18.610 19.000 -0.036 0.000 0.824 341 A HN 0.429 nan 8.150 nan 0.000 0.444 342 R N 0.305 120.789 120.500 -0.027 0.000 2.096 342 R HA -0.050 4.288 4.340 -0.003 0.000 0.235 342 R C 2.151 178.441 176.300 -0.016 0.000 1.127 342 R CA 1.811 57.898 56.100 -0.021 0.000 0.968 342 R CB -0.516 29.771 30.300 -0.022 0.000 0.861 342 R HN 0.522 nan 8.270 nan 0.000 0.440 343 R N -0.462 120.027 120.500 -0.017 0.000 2.096 343 R HA -0.032 4.306 4.340 -0.003 0.000 0.235 343 R C 2.173 178.467 176.300 -0.009 0.000 1.127 343 R CA 1.386 57.479 56.100 -0.012 0.000 0.968 343 R CB -0.389 29.903 30.300 -0.014 0.000 0.861 343 R HN 0.325 nan 8.270 nan 0.000 0.440 344 A N 1.317 124.128 122.820 -0.014 0.000 1.969 344 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 344 A C 1.317 178.894 177.584 -0.010 0.000 1.169 344 A CA 0.374 52.402 52.037 -0.014 0.000 0.635 344 A CB -0.258 18.728 19.000 -0.023 0.000 0.810 344 A HN 0.167 nan 8.150 nan 0.000 0.445 345 R N 0.212 120.704 120.500 -0.014 0.000 2.357 345 R HA 0.428 4.766 4.340 -0.003 0.000 0.296 345 R C -1.532 174.767 176.300 -0.001 0.000 1.052 345 R CA -0.219 55.871 56.100 -0.017 0.000 0.988 345 R CB 0.775 31.060 30.300 -0.025 0.000 1.025 345 R HN 0.039 nan 8.270 nan 0.000 0.469 346 V N 5.599 125.516 119.914 0.004 0.000 2.350 346 V HA 0.189 4.307 4.120 -0.003 0.000 0.276 346 V C -0.212 175.905 176.094 0.037 0.000 1.028 346 V CA -0.665 61.661 62.300 0.044 0.000 0.860 346 V CB 1.586 33.479 31.823 0.117 0.000 0.990 346 V HN 0.541 nan 8.190 nan 0.000 0.453 347 V N 5.314 125.249 119.914 0.036 0.000 2.353 347 V HA 0.226 4.344 4.120 -0.003 0.000 0.264 347 V C 0.066 176.205 176.094 0.075 0.000 1.049 347 V CA -0.559 61.764 62.300 0.039 0.000 0.896 347 V CB 0.821 32.649 31.823 0.009 0.000 1.025 347 V HN 0.828 nan 8.190 nan 0.000 0.475 348 W N 4.791 126.056 121.300 -0.059 0.000 2.202 348 W HA 0.328 4.986 4.660 -0.004 0.000 0.332 348 W C -0.086 176.433 176.519 0.000 0.000 1.263 348 W CA -0.405 56.936 57.345 -0.007 0.000 1.223 348 W CB 1.603 31.079 29.460 0.026 0.000 1.128 348 W HN 0.540 nan 8.180 nan 0.000 0.573 349 c N 5.238 123.724 118.600 -0.189 0.000 2.303 349 c HA 0.747 5.315 4.570 -0.003 0.000 0.326 349 c C 0.203 174.343 174.090 0.082 0.000 1.285 349 c CA -0.325 55.969 56.329 -0.058 0.000 1.675 349 c CB -0.529 41.892 42.510 -0.148 0.000 2.289 349 c HN 0.582 nan 8.230 nan 0.000 0.512 350 A N 4.982 127.879 122.820 0.127 0.000 2.317 350 A HA 0.719 5.037 4.320 -0.003 0.000 0.327 350 A C -0.761 176.852 177.584 0.048 0.000 1.178 350 A CA -0.345 51.778 52.037 0.144 0.000 0.817 350 A CB 0.935 20.026 19.000 0.152 0.000 1.189 350 A HN 0.791 nan 8.150 nan 0.000 0.489 351 V N 2.684 122.618 119.914 0.033 0.000 2.294 351 V HA 0.641 4.759 4.120 -0.003 0.000 0.272 351 V C 0.797 176.875 176.094 -0.027 0.000 1.027 351 V CA 0.805 63.088 62.300 -0.029 0.000 0.823 351 V CB -0.216 31.571 31.823 -0.061 0.000 1.030 351 V HN 1.974 nan 8.190 nan 0.000 0.457 352 G N 4.691 113.470 108.800 -0.035 0.000 2.746 352 G HA2 -0.132 3.827 3.960 -0.003 0.000 0.685 352 G HA3 -0.132 3.827 3.960 -0.003 0.000 0.685 352 G C 0.134 175.035 174.900 0.002 0.000 1.350 352 G CA -0.011 45.069 45.100 -0.033 0.000 0.837 352 G HN 0.644 nan 8.290 nan 0.000 0.564 353 E N 0.072 120.272 120.200 0.000 0.000 2.077 353 E HA -0.099 4.249 4.350 -0.003 0.000 0.193 353 E C 2.698 179.317 176.600 0.033 0.000 0.989 353 E CA 2.175 58.584 56.400 0.014 0.000 0.800 353 E CB -0.088 29.616 29.700 0.007 0.000 0.746 353 E HN 0.641 nan 8.360 nan 0.000 0.452 354 Q N 0.262 120.085 119.800 0.039 0.000 2.079 354 Q HA -0.135 4.203 4.340 -0.003 0.000 0.200 354 Q C 2.081 178.128 176.000 0.078 0.000 0.974 354 Q CA 1.172 57.011 55.803 0.060 0.000 0.840 354 Q CB -0.011 28.769 28.738 0.069 0.000 0.898 354 Q HN 0.337 nan 8.270 nan 0.000 0.430 355 E N 0.376 120.625 120.200 0.082 0.000 2.110 355 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 355 E C 1.996 178.662 176.600 0.109 0.000 0.988 355 E CA 0.701 57.164 56.400 0.106 0.000 0.804 355 E CB -0.069 29.698 29.700 0.112 0.000 0.745 355 E HN 0.174 nan 8.360 nan 0.000 0.458 356 L N 1.404 122.677 121.223 0.083 0.000 2.012 356 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 356 L C 2.262 179.172 176.870 0.067 0.000 1.073 356 L CA 1.729 56.614 54.840 0.074 0.000 0.748 356 L CB -0.251 41.836 42.059 0.047 0.000 0.891 356 L HN -0.076 nan 8.230 nan 0.000 0.431 357 R N -0.568 119.968 120.500 0.060 0.000 2.083 357 R HA -0.215 4.123 4.340 -0.003 0.000 0.237 357 R C 2.409 178.751 176.300 0.070 0.000 1.137 357 R CA 1.900 58.032 56.100 0.053 0.000 0.951 357 R CB -0.329 30.000 30.300 0.048 0.000 0.851 357 R HN 0.362 nan 8.270 nan 0.000 0.434 358 K N 0.170 120.632 120.400 0.104 0.000 2.097 358 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 358 K C 2.202 178.900 176.600 0.164 0.000 1.049 358 K CA 1.546 57.926 56.287 0.155 0.000 0.933 358 K CB -0.276 32.328 32.500 0.174 0.000 0.717 358 K HN 0.238 nan 8.250 nan 0.000 0.442 359 c N 1.521 120.216 118.600 0.157 0.000 2.446 359 c HA -0.045 4.523 4.570 -0.003 0.000 0.277 359 c C 2.347 176.484 174.090 0.077 0.000 1.275 359 c CA 1.000 57.440 56.329 0.185 0.000 1.727 359 c CB -1.274 41.349 42.510 0.188 0.000 2.010 359 c HN 0.554 nan 8.230 nan 0.000 0.486 360 N N 0.876 119.597 118.700 0.034 0.000 2.061 360 N HA -0.174 4.564 4.740 -0.003 0.000 0.193 360 N C 1.794 177.253 175.510 -0.086 0.000 1.030 360 N CA 1.858 54.894 53.050 -0.023 0.000 0.856 360 N CB -0.677 37.803 38.487 -0.011 0.000 1.023 360 N HN 0.737 nan 8.380 nan 0.000 0.424 361 Q N -1.045 118.690 119.800 -0.109 0.000 2.124 361 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 361 Q C 1.827 177.496 176.000 -0.551 0.000 0.977 361 Q CA 1.072 56.714 55.803 -0.268 0.000 0.850 361 Q CB -0.353 28.245 28.738 -0.234 0.000 0.901 361 Q HN 0.458 nan 8.270 nan 0.000 0.429 362 W N 1.848 122.643 121.300 -0.841 0.000 2.358 362 W HA -0.146 4.512 4.660 -0.003 0.000 0.303 362 W C 2.508 178.735 176.519 -0.487 0.000 1.208 362 W CA 1.288 58.074 57.345 -0.932 0.000 1.274 362 W CB -0.721 28.454 29.460 -0.474 0.000 1.138 362 W HN 0.076 nan 8.180 nan 0.000 0.515 363 S N -0.077 115.484 115.700 -0.232 0.000 2.344 363 S HA -0.120 4.348 4.470 -0.003 0.000 0.217 363 S C 2.213 176.700 174.600 -0.189 0.000 1.033 363 S CA 2.336 60.377 58.200 -0.266 0.000 1.017 363 S CB -1.297 61.799 63.200 -0.173 0.000 0.941 363 S HN 0.344 nan 8.310 nan 0.000 0.430 364 G N 0.926 109.632 108.800 -0.156 0.000 2.562 364 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.223 364 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.223 364 G C 1.056 175.895 174.900 -0.102 0.000 1.102 364 G CA 1.113 46.142 45.100 -0.118 0.000 0.742 364 G HN 0.497 nan 8.290 nan 0.000 0.587 365 L N 0.925 122.061 121.223 -0.146 0.000 2.640 365 L HA 0.250 4.588 4.340 -0.003 0.000 0.230 365 L C 2.400 179.341 176.870 0.118 0.000 1.123 365 L CA 0.964 55.767 54.840 -0.061 0.000 0.900 365 L CB 0.625 42.518 42.059 -0.277 0.000 1.146 365 L HN 0.320 nan 8.230 nan 0.000 0.484 366 S N -1.633 114.090 115.700 0.039 0.000 2.575 366 S HA 0.066 4.534 4.470 -0.003 0.000 0.215 366 S C 0.557 175.217 174.600 0.101 0.000 0.966 366 S CA -0.142 58.123 58.200 0.108 0.000 0.911 366 S CB -0.295 62.810 63.200 -0.157 0.000 0.780 366 S HN 0.444 nan 8.310 nan 0.000 0.514 367 E N 0.242 120.483 120.200 0.068 0.000 2.416 367 E HA -0.197 4.151 4.350 -0.003 0.000 0.249 367 E C 0.857 177.460 176.600 0.005 0.000 1.124 367 E CA 0.246 56.674 56.400 0.048 0.000 0.732 367 E CB -2.063 27.688 29.700 0.085 0.000 1.286 367 E HN 0.966 nan 8.360 nan 0.000 0.394 368 G N -0.531 108.255 108.800 -0.023 0.000 2.234 368 G HA2 -0.454 3.504 3.960 -0.003 0.000 0.260 368 G HA3 -0.454 3.504 3.960 -0.003 0.000 0.260 368 G C 1.004 175.871 174.900 -0.055 0.000 0.987 368 G CA 1.135 46.210 45.100 -0.041 0.000 0.625 368 G HN 0.937 nan 8.290 nan 0.000 0.532 369 S N -1.016 114.653 115.700 -0.051 0.000 2.436 369 S HA 0.440 4.909 4.470 -0.003 0.000 0.228 369 S C 0.852 175.389 174.600 -0.106 0.000 1.014 369 S CA 1.144 59.312 58.200 -0.053 0.000 0.950 369 S CB 0.381 63.574 63.200 -0.012 0.000 0.784 369 S HN 1.015 nan 8.310 nan 0.000 0.504 370 V N 1.134 120.920 119.914 -0.213 0.000 2.495 370 V HA 0.638 4.756 4.120 -0.003 0.000 0.298 370 V C -0.020 175.911 176.094 -0.272 0.000 1.031 370 V CA -0.489 61.599 62.300 -0.352 0.000 0.871 370 V CB 1.547 32.817 31.823 -0.922 0.000 0.988 370 V HN 0.412 nan 8.190 nan 0.000 0.432 371 T N 3.395 117.852 114.554 -0.161 0.000 2.858 371 T HA 0.617 4.965 4.350 -0.003 0.000 0.285 371 T C -1.014 173.668 174.700 -0.030 0.000 1.052 371 T CA -0.240 61.801 62.100 -0.098 0.000 1.009 371 T CB 1.482 70.315 68.868 -0.059 0.000 1.241 371 T HN 0.750 nan 8.240 nan 0.000 0.542 372 c N 1.297 119.897 118.600 -0.000 0.000 2.563 372 c HA 0.880 5.448 4.570 -0.003 0.000 0.314 372 c C 0.138 174.255 174.090 0.045 0.000 1.199 372 c CA -0.742 55.622 56.329 0.057 0.000 1.564 372 c CB 1.136 43.682 42.510 0.061 0.000 2.173 372 c HN 0.826 nan 8.230 nan 0.000 0.485 373 S N 1.010 116.746 115.700 0.060 0.000 2.671 373 S HA 0.956 5.424 4.470 -0.003 0.000 0.299 373 S C -0.601 174.021 174.600 0.037 0.000 1.116 373 S CA -0.210 58.009 58.200 0.032 0.000 0.912 373 S CB 1.553 64.761 63.200 0.013 0.000 1.130 373 S HN 1.225 nan 8.310 nan 0.000 0.501 374 S N 0.625 116.334 115.700 0.014 0.000 2.596 374 S HA 0.924 5.393 4.470 -0.003 0.000 0.270 374 S C -0.821 173.769 174.600 -0.017 0.000 1.155 374 S CA -0.378 57.827 58.200 0.008 0.000 0.827 374 S CB 1.102 64.314 63.200 0.019 0.000 1.130 374 S HN 1.430 nan 8.310 nan 0.000 0.467 375 A N 0.686 123.487 122.820 -0.032 0.000 2.583 375 A HA 0.845 5.164 4.320 -0.003 0.000 0.289 375 A C 0.508 178.055 177.584 -0.062 0.000 1.151 375 A CA -0.147 51.860 52.037 -0.050 0.000 0.695 375 A CB 0.772 19.734 19.000 -0.064 0.000 1.290 375 A HN 1.789 nan 8.150 nan 0.000 0.419 376 S N -1.062 114.594 115.700 -0.073 0.000 2.524 376 S HA 0.274 4.742 4.470 -0.003 0.000 0.216 376 S C 0.727 175.254 174.600 -0.122 0.000 0.987 376 S CA 1.040 59.186 58.200 -0.089 0.000 0.909 376 S CB -0.506 62.648 63.200 -0.078 0.000 0.781 376 S HN 1.869 nan 8.310 nan 0.000 0.521 377 T N -2.888 111.592 114.554 -0.123 0.000 2.901 377 T HA 0.494 4.842 4.350 -0.003 0.000 0.293 377 T C 0.753 175.345 174.700 -0.180 0.000 1.084 377 T CA -0.287 61.721 62.100 -0.152 0.000 1.008 377 T CB 1.286 70.078 68.868 -0.127 0.000 1.170 377 T HN -0.110 nan 8.240 nan 0.000 0.509 378 T N 0.889 115.284 114.554 -0.264 0.000 2.708 378 T HA -0.076 4.273 4.350 -0.003 0.000 0.266 378 T C 1.732 176.248 174.700 -0.307 0.000 1.037 378 T CA 1.724 63.592 62.100 -0.387 0.000 1.146 378 T CB -0.381 67.980 68.868 -0.846 0.000 0.865 378 T HN 0.740 nan 8.240 nan 0.000 0.435 379 E N 0.903 120.956 120.200 -0.245 0.000 2.097 379 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 379 E C 2.039 178.566 176.600 -0.122 0.000 1.000 379 E CA 1.303 57.616 56.400 -0.146 0.000 0.804 379 E CB -0.197 29.451 29.700 -0.088 0.000 0.740 379 E HN 0.462 nan 8.360 nan 0.000 0.454 380 D N 0.271 120.600 120.400 -0.117 0.000 2.144 380 D HA -0.127 4.512 4.640 -0.003 0.000 0.199 380 D C 2.032 178.273 176.300 -0.099 0.000 0.984 380 D CA 0.667 54.609 54.000 -0.096 0.000 0.834 380 D CB -0.508 40.240 40.800 -0.086 0.000 0.955 380 D HN 0.191 nan 8.370 nan 0.000 0.465 381 c N 0.505 119.033 118.600 -0.120 0.000 2.413 381 c HA -0.100 4.468 4.570 -0.003 0.000 0.276 381 c C 2.865 176.879 174.090 -0.127 0.000 1.248 381 c CA 0.113 56.369 56.329 -0.122 0.000 1.742 381 c CB -0.977 41.448 42.510 -0.141 0.000 2.017 381 c HN 0.330 nan 8.230 nan 0.000 0.481 382 I N 1.272 121.761 120.570 -0.136 0.000 2.208 382 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 382 I C 2.728 178.787 176.117 -0.095 0.000 1.097 382 I CA 1.677 62.907 61.300 -0.118 0.000 1.363 382 I CB -0.580 37.353 38.000 -0.111 0.000 1.051 382 I HN 0.294 nan 8.210 nan 0.000 0.413 383 A N 0.956 123.724 122.820 -0.088 0.000 1.908 383 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 383 A C 2.307 179.848 177.584 -0.072 0.000 1.181 383 A CA 1.548 53.538 52.037 -0.078 0.000 0.627 383 A CB -0.896 18.059 19.000 -0.075 0.000 0.818 383 A HN 0.407 nan 8.150 nan 0.000 0.445 384 L N -0.590 120.592 121.223 -0.068 0.000 2.083 384 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 384 L C 2.622 179.465 176.870 -0.045 0.000 1.083 384 L CA 1.356 56.167 54.840 -0.049 0.000 0.752 384 L CB -0.573 41.458 42.059 -0.047 0.000 0.899 384 L HN 0.401 nan 8.230 nan 0.000 0.433 385 V N -0.065 119.807 119.914 -0.070 0.000 2.515 385 V HA -0.202 3.916 4.120 -0.003 0.000 0.250 385 V C 2.238 178.306 176.094 -0.044 0.000 1.058 385 V CA 1.400 63.660 62.300 -0.066 0.000 1.064 385 V CB -0.145 31.616 31.823 -0.103 0.000 0.675 385 V HN 0.350 nan 8.190 nan 0.000 0.461 386 L N -0.175 121.017 121.223 -0.051 0.000 2.131 386 L HA -0.116 4.223 4.340 -0.003 0.000 0.210 386 L C 2.588 179.444 176.870 -0.024 0.000 1.092 386 L CA 1.841 56.656 54.840 -0.042 0.000 0.759 386 L CB -0.647 41.378 42.059 -0.056 0.000 0.903 386 L HN 0.296 nan 8.230 nan 0.000 0.435 387 K N 0.115 120.497 120.400 -0.029 0.000 2.487 387 K HA 0.098 4.416 4.320 -0.003 0.000 0.192 387 K C 1.311 178.005 176.600 0.157 0.000 1.027 387 K CA 0.579 56.868 56.287 0.004 0.000 1.054 387 K CB 0.168 32.626 32.500 -0.070 0.000 0.824 387 K HN 0.417 nan 8.250 nan 0.000 0.510 388 G N 1.827 110.677 108.800 0.084 0.000 2.189 388 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.267 388 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.267 388 G C 0.699 175.644 174.900 0.075 0.000 0.975 388 G CA 0.843 45.991 45.100 0.080 0.000 0.644 388 G HN 0.459 nan 8.290 nan 0.000 0.537 389 E N -0.036 120.214 120.200 0.083 0.000 2.106 389 E HA 0.348 4.697 4.350 -0.003 0.000 0.192 389 E C 1.727 178.337 176.600 0.016 0.000 0.984 389 E CA 1.146 57.583 56.400 0.061 0.000 0.806 389 E CB -0.002 29.739 29.700 0.069 0.000 0.750 389 E HN 0.890 nan 8.360 nan 0.000 0.458 390 A N -0.350 122.463 122.820 -0.012 0.000 2.387 390 A HA 0.396 4.714 4.320 -0.003 0.000 0.298 390 A C -0.480 177.065 177.584 -0.064 0.000 1.165 390 A CA -0.667 51.344 52.037 -0.043 0.000 0.814 390 A CB 1.182 20.138 19.000 -0.073 0.000 1.357 390 A HN -0.027 nan 8.150 nan 0.000 0.443 391 D N -1.055 119.285 120.400 -0.101 0.000 2.457 391 D HA 0.448 5.086 4.640 -0.003 0.000 0.254 391 D C 0.205 176.386 176.300 -0.197 0.000 1.097 391 D CA 1.333 55.270 54.000 -0.105 0.000 0.870 391 D CB 1.112 41.880 40.800 -0.053 0.000 1.253 391 D HN 0.827 nan 8.370 nan 0.000 0.500 392 A N 0.807 123.400 122.820 -0.378 0.000 2.604 392 A HA 0.773 5.091 4.320 -0.003 0.000 0.295 392 A C -1.369 175.472 177.584 -1.239 0.000 1.067 392 A CA -0.698 50.931 52.037 -0.681 0.000 0.683 392 A CB 1.611 20.193 19.000 -0.696 0.000 1.281 392 A HN 0.047 nan 8.150 nan 0.000 0.407 393 M N -0.564 118.409 119.600 -1.045 0.000 2.755 393 M HA 0.545 5.023 4.480 -0.003 0.000 0.276 393 M C -0.970 175.226 176.300 -0.174 0.000 1.129 393 M CA -0.454 54.388 55.300 -0.762 0.000 0.832 393 M CB 1.383 33.740 32.600 -0.406 0.000 1.700 393 M HN 0.653 nan 8.290 nan 0.000 0.518 394 S N 1.443 117.218 115.700 0.124 0.000 2.513 394 S HA 0.806 5.274 4.470 -0.003 0.000 0.276 394 S C -0.860 173.840 174.600 0.166 0.000 1.254 394 S CA -0.541 57.795 58.200 0.226 0.000 1.053 394 S CB 0.294 63.678 63.200 0.307 0.000 0.958 394 S HN 0.544 nan 8.310 nan 0.000 0.491 395 L N 3.139 124.463 121.223 0.169 0.000 2.381 395 L HA 0.449 4.787 4.340 -0.003 0.000 0.268 395 L C -0.320 176.524 176.870 -0.042 0.000 0.997 395 L CA -1.099 53.816 54.840 0.125 0.000 0.818 395 L CB 2.040 44.182 42.059 0.140 0.000 1.310 395 L HN 0.585 nan 8.230 nan 0.000 0.416 396 D N 1.087 121.337 120.400 -0.250 0.000 2.423 396 D HA 0.077 4.716 4.640 -0.003 0.000 0.238 396 D C 1.343 177.648 176.300 0.009 0.000 1.142 396 D CA 0.784 54.461 54.000 -0.537 0.000 0.884 396 D CB 1.683 42.293 40.800 -0.317 0.000 1.199 396 D HN 0.633 nan 8.370 nan 0.000 0.438 397 G N 2.493 111.400 108.800 0.178 0.000 2.503 397 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.221 397 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.221 397 G C 1.407 176.523 174.900 0.361 0.000 1.131 397 G CA 0.802 46.119 45.100 0.362 0.000 0.756 397 G HN 0.640 nan 8.290 nan 0.000 0.572 398 G N -0.221 108.695 108.800 0.194 0.000 2.422 398 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.218 398 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.218 398 G C 1.571 176.488 174.900 0.028 0.000 1.146 398 G CA 0.965 46.089 45.100 0.040 0.000 0.769 398 G HN 0.459 nan 8.290 nan 0.000 0.547 399 Y N 0.303 120.673 120.300 0.117 0.000 2.395 399 Y HA 0.088 4.636 4.550 -0.003 0.000 0.293 399 Y C 2.850 178.794 175.900 0.073 0.000 1.123 399 Y CA -0.186 57.956 58.100 0.069 0.000 1.227 399 Y CB -0.464 38.008 38.460 0.020 0.000 1.012 399 Y HN 0.039 nan 8.280 nan 0.000 0.552 400 V N -0.648 119.429 119.914 0.272 0.000 2.490 400 V HA -0.324 3.794 4.120 -0.003 0.000 0.250 400 V C 2.056 178.246 176.094 0.161 0.000 1.061 400 V CA 1.811 64.239 62.300 0.214 0.000 1.064 400 V CB -0.926 31.080 31.823 0.304 0.000 0.670 400 V HN 0.457 nan 8.190 nan 0.000 0.461 401 Y N 1.631 121.988 120.300 0.095 0.000 2.114 401 Y HA -0.286 4.262 4.550 -0.003 0.000 0.284 401 Y C 2.674 178.465 175.900 -0.183 0.000 1.143 401 Y CA 2.454 60.547 58.100 -0.011 0.000 1.135 401 Y CB -0.574 37.878 38.460 -0.014 0.000 0.980 401 Y HN 0.216 nan 8.280 nan 0.000 0.499 402 T N 0.797 115.372 114.554 0.035 0.000 2.746 402 T HA -0.191 4.157 4.350 -0.003 0.000 0.267 402 T C 2.109 176.688 174.700 -0.202 0.000 1.039 402 T CA 1.463 63.521 62.100 -0.070 0.000 1.142 402 T CB -0.838 68.097 68.868 0.112 0.000 0.866 402 T HN 0.512 nan 8.240 nan 0.000 0.444 403 A N 1.410 124.153 122.820 -0.129 0.000 1.908 403 A HA 0.049 4.367 4.320 -0.003 0.000 0.218 403 A C 2.608 180.039 177.584 -0.254 0.000 1.181 403 A CA 2.004 53.955 52.037 -0.143 0.000 0.627 403 A CB -1.388 17.573 19.000 -0.066 0.000 0.818 403 A HN 0.519 nan 8.150 nan 0.000 0.445 404 G N -0.533 107.996 108.800 -0.450 0.000 2.404 404 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.215 404 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.215 404 G C 1.608 175.994 174.900 -0.857 0.000 1.174 404 G CA 0.906 45.565 45.100 -0.736 0.000 0.780 404 G HN 0.486 nan 8.290 nan 0.000 0.537 405 K N -0.233 119.553 120.400 -1.025 0.000 2.218 405 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 405 K C 2.089 178.513 176.600 -0.293 0.000 1.046 405 K CA 0.987 56.927 56.287 -0.579 0.000 0.933 405 K CB -0.362 31.805 32.500 -0.555 0.000 0.728 405 K HN 0.338 nan 8.250 nan 0.000 0.454 406 c N 0.185 118.628 118.600 -0.261 0.000 2.613 406 c HA 0.176 4.744 4.570 -0.003 0.000 0.273 406 c C 1.507 175.526 174.090 -0.117 0.000 1.304 406 c CA 0.302 56.541 56.329 -0.150 0.000 1.702 406 c CB -0.906 41.530 42.510 -0.123 0.000 1.792 406 c HN 0.747 nan 8.230 nan 0.000 0.588 407 G N 0.495 109.219 108.800 -0.126 0.000 2.175 407 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.244 407 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.244 407 G C 0.094 174.967 174.900 -0.044 0.000 0.982 407 G CA -0.158 44.905 45.100 -0.062 0.000 0.641 407 G HN 0.495 nan 8.290 nan 0.000 0.527 408 L N 0.583 121.765 121.223 -0.069 0.000 2.466 408 L HA 0.652 4.990 4.340 -0.003 0.000 0.257 408 L C 1.036 177.899 176.870 -0.012 0.000 1.189 408 L CA -0.660 54.152 54.840 -0.047 0.000 0.813 408 L CB 1.286 43.304 42.059 -0.068 0.000 1.118 408 L HN 0.301 nan 8.230 nan 0.000 0.471 409 V N -1.052 118.862 119.914 -0.001 0.000 2.823 409 V HA 0.575 4.693 4.120 -0.003 0.000 0.312 409 V C -2.583 173.508 176.094 -0.006 0.000 1.072 409 V CA -2.415 59.901 62.300 0.025 0.000 0.937 409 V CB 1.466 33.308 31.823 0.031 0.000 1.013 409 V HN 0.524 nan 8.190 nan 0.000 0.430 410 P HA 0.136 nan 4.420 nan 0.000 0.268 410 P C 0.307 177.563 177.300 -0.072 0.000 1.205 410 P CA 0.347 63.376 63.100 -0.119 0.000 0.771 410 P CB 1.930 33.455 31.700 -0.293 0.000 0.858 411 V N 3.570 123.453 119.914 -0.051 0.000 3.137 411 V HA 0.354 4.472 4.120 -0.003 0.000 0.236 411 V C 0.022 176.119 176.094 0.005 0.000 1.260 411 V CA 0.657 62.954 62.300 -0.004 0.000 1.244 411 V CB 0.081 31.924 31.823 0.033 0.000 1.016 411 V HN 0.293 nan 8.190 nan 0.000 0.477 412 L N 1.124 122.360 121.223 0.023 0.000 2.466 412 L HA 0.884 5.223 4.340 -0.003 0.000 0.258 412 L C -0.648 176.246 176.870 0.040 0.000 0.973 412 L CA -0.259 54.605 54.840 0.041 0.000 0.826 412 L CB 2.008 44.131 42.059 0.107 0.000 1.372 412 L HN 0.255 nan 8.230 nan 0.000 0.409 413 A N 1.098 123.938 122.820 0.034 0.000 2.340 413 A HA 0.591 4.909 4.320 -0.003 0.000 0.331 413 A C -0.614 176.970 177.584 -0.001 0.000 1.140 413 A CA -0.547 51.531 52.037 0.068 0.000 0.801 413 A CB 0.905 19.996 19.000 0.151 0.000 1.234 413 A HN 0.740 nan 8.150 nan 0.000 0.469 414 E N 1.628 121.823 120.200 -0.009 0.000 2.351 414 E HA 0.031 4.379 4.350 -0.003 0.000 0.266 414 E C -0.619 175.591 176.600 -0.650 0.000 1.031 414 E CA 0.002 56.233 56.400 -0.283 0.000 0.911 414 E CB 0.399 30.005 29.700 -0.158 0.000 0.986 414 E HN 0.475 nan 8.360 nan 0.000 0.446 415 N N 2.486 120.820 118.700 -0.610 0.000 2.430 415 N HA 0.235 4.973 4.740 -0.003 0.000 0.292 415 N C -1.530 173.585 175.510 -0.659 0.000 1.051 415 N CA -0.275 52.431 53.050 -0.572 0.000 0.917 415 N CB 0.631 38.965 38.487 -0.257 0.000 1.164 415 N HN 0.246 nan 8.380 nan 0.000 0.484 416 Y N 0.086 120.336 120.300 -0.084 0.000 2.562 416 Y HA 0.337 4.885 4.550 -0.004 0.000 0.343 416 Y C 0.593 176.445 175.900 -0.080 0.000 1.025 416 Y CA -1.189 56.845 58.100 -0.110 0.000 1.082 416 Y CB 0.725 39.113 38.460 -0.119 0.000 1.264 416 Y HN 0.348 nan 8.280 nan 0.000 0.478 417 K N 1.368 121.815 120.400 0.078 0.000 2.476 417 K HA -0.026 4.292 4.320 -0.003 0.000 0.273 417 K C 0.107 176.722 176.600 0.024 0.000 1.056 417 K CA 0.333 56.632 56.287 0.021 0.000 1.150 417 K CB 0.253 32.751 32.500 -0.004 0.000 0.838 417 K HN 0.705 nan 8.250 nan 0.000 0.486 418 S N 3.916 119.621 115.700 0.009 0.000 2.523 418 S HA -0.039 4.430 4.470 -0.003 0.000 0.275 418 S C -0.098 174.501 174.600 -0.001 0.000 1.281 418 S CA -0.829 57.376 58.200 0.007 0.000 1.050 418 S CB 0.861 64.061 63.200 0.001 0.000 0.937 418 S HN 0.719 nan 8.310 nan 0.000 0.492 419 Q N 4.303 124.101 119.800 -0.003 0.000 2.457 419 Q HA -0.102 4.236 4.340 -0.003 0.000 0.285 419 Q C -0.223 175.770 176.000 -0.011 0.000 1.275 419 Q CA 0.614 56.410 55.803 -0.011 0.000 0.992 419 Q CB -0.660 28.069 28.738 -0.015 0.000 1.334 419 Q HN 0.810 nan 8.270 nan 0.000 0.460 420 Q N 1.302 121.094 119.800 -0.013 0.000 2.358 420 Q HA -0.237 4.101 4.340 -0.003 0.000 0.318 420 Q C 0.282 176.276 176.000 -0.010 0.000 1.243 420 Q CA 1.399 57.195 55.803 -0.012 0.000 0.949 420 Q CB -1.711 27.020 28.738 -0.013 0.000 1.224 420 Q HN 0.738 nan 8.270 nan 0.000 0.473 421 S N -2.415 113.280 115.700 -0.009 0.000 2.628 421 S HA 0.321 4.789 4.470 -0.003 0.000 0.246 421 S C 0.264 174.859 174.600 -0.008 0.000 1.062 421 S CA 0.265 58.460 58.200 -0.008 0.000 1.028 421 S CB 0.551 63.746 63.200 -0.008 0.000 0.985 421 S HN 0.516 nan 8.310 nan 0.000 0.551 422 S N 0.171 115.867 115.700 -0.008 0.000 2.671 422 S HA 0.782 5.250 4.470 -0.003 0.000 0.299 422 S C -1.293 173.302 174.600 -0.010 0.000 1.116 422 S CA -0.670 57.525 58.200 -0.008 0.000 0.912 422 S CB 1.626 64.822 63.200 -0.007 0.000 1.130 422 S HN 0.143 nan 8.310 nan 0.000 0.501 423 D N 0.567 120.961 120.400 -0.010 0.000 2.588 423 D HA 0.534 5.172 4.640 -0.003 0.000 0.268 423 D C -2.722 173.571 176.300 -0.012 0.000 1.176 423 D CA -1.507 52.487 54.000 -0.011 0.000 1.080 423 D CB -0.079 40.716 40.800 -0.010 0.000 1.186 423 D HN 0.344 nan 8.370 nan 0.000 0.619 424 P HA 0.037 nan 4.420 nan 0.000 0.250 424 P C -1.020 176.273 177.300 -0.012 0.000 1.198 424 P CA 0.337 63.429 63.100 -0.013 0.000 1.118 424 P CB -0.146 31.546 31.700 -0.013 0.000 1.208 425 D N 4.531 124.924 120.400 -0.013 0.000 2.347 425 D HA 0.095 4.733 4.640 -0.003 0.000 0.235 425 D C -0.983 175.311 176.300 -0.009 0.000 1.149 425 D CA -2.278 51.716 54.000 -0.011 0.000 0.850 425 D CB 1.027 41.820 40.800 -0.011 0.000 1.061 425 D HN 0.165 nan 8.370 nan 0.000 0.487 426 P HA -0.080 nan 4.420 nan 0.000 0.220 426 P C 0.140 177.439 177.300 -0.002 0.000 1.148 426 P CA 0.721 63.818 63.100 -0.006 0.000 0.803 426 P CB 0.418 32.115 31.700 -0.005 0.000 0.782 427 N N -1.405 117.295 118.700 0.001 0.000 2.320 427 N HA 0.048 4.786 4.740 -0.003 0.000 0.237 427 N C 1.301 176.817 175.510 0.010 0.000 1.129 427 N CA -0.207 52.848 53.050 0.009 0.000 0.854 427 N CB -0.768 37.727 38.487 0.013 0.000 1.083 427 N HN 0.079 nan 8.380 nan 0.000 0.504 428 c N -0.767 117.832 118.600 -0.001 0.000 2.401 428 c HA -0.105 4.463 4.570 -0.003 0.000 0.276 428 c C 2.309 176.396 174.090 -0.007 0.000 1.233 428 c CA 0.987 57.308 56.329 -0.012 0.000 1.753 428 c CB -0.806 41.686 42.510 -0.030 0.000 2.029 428 c HN 0.321 nan 8.230 nan 0.000 0.478 429 V N 0.666 120.580 119.914 -0.000 0.000 2.568 429 V HA -0.152 3.967 4.120 -0.003 0.000 0.253 429 V C 1.888 177.990 176.094 0.014 0.000 1.072 429 V CA 2.424 64.725 62.300 0.001 0.000 1.084 429 V CB -0.594 31.232 31.823 0.006 0.000 0.676 429 V HN 0.602 nan 8.190 nan 0.000 0.469 430 D N -1.139 119.292 120.400 0.051 0.000 2.398 430 D HA 0.080 4.718 4.640 -0.003 0.000 0.210 430 D C 1.101 177.524 176.300 0.205 0.000 1.094 430 D CA -0.131 53.947 54.000 0.130 0.000 0.839 430 D CB 0.242 41.118 40.800 0.127 0.000 0.963 430 D HN 0.272 nan 8.370 nan 0.000 0.506 431 R N 2.470 123.039 120.500 0.115 0.000 2.351 431 R HA 0.145 4.483 4.340 -0.003 0.000 0.318 431 R C -2.541 173.849 176.300 0.151 0.000 1.055 431 R CA -1.228 54.928 56.100 0.093 0.000 0.968 431 R CB 0.514 30.836 30.300 0.036 0.000 0.974 431 R HN -0.181 nan 8.270 nan 0.000 0.439 432 P HA -0.082 nan 4.420 nan 0.000 0.267 432 P C -0.411 176.950 177.300 0.103 0.000 1.200 432 P CA -0.238 62.971 63.100 0.182 0.000 0.772 432 P CB 0.483 32.192 31.700 0.016 0.000 0.855 433 V N 0.109 120.093 119.914 0.115 0.000 2.924 433 V HA 0.152 4.270 4.120 -0.003 0.000 0.305 433 V C 0.798 176.922 176.094 0.051 0.000 1.073 433 V CA 0.242 62.584 62.300 0.071 0.000 1.098 433 V CB 0.297 32.182 31.823 0.103 0.000 1.000 433 V HN 0.537 nan 8.190 nan 0.000 0.484 434 E N 2.158 122.391 120.200 0.054 0.000 2.526 434 E HA 0.423 4.771 4.350 -0.003 0.000 0.208 434 E C 0.921 177.537 176.600 0.028 0.000 0.997 434 E CA 0.385 56.805 56.400 0.034 0.000 0.961 434 E CB 0.886 30.605 29.700 0.030 0.000 1.030 434 E HN 1.372 nan 8.360 nan 0.000 0.483 435 G N 1.523 110.370 108.800 0.077 0.000 2.814 435 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.677 435 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.677 435 G C -0.749 174.237 174.900 0.144 0.000 1.429 435 G CA -0.278 44.850 45.100 0.047 0.000 0.868 435 G HN 0.209 nan 8.290 nan 0.000 0.553 436 Y N -1.935 118.353 120.300 -0.021 0.000 2.598 436 Y HA 0.838 5.386 4.550 -0.003 0.000 0.340 436 Y C -0.366 175.441 175.900 -0.155 0.000 1.038 436 Y CA -2.179 55.851 58.100 -0.117 0.000 1.100 436 Y CB 1.202 39.528 38.460 -0.223 0.000 1.281 436 Y HN 0.529 nan 8.280 nan 0.000 0.488 437 L N 2.919 124.097 121.223 -0.074 0.000 2.264 437 L HA 0.598 4.936 4.340 -0.003 0.000 0.289 437 L C 0.186 177.035 176.870 -0.034 0.000 1.044 437 L CA -1.099 53.632 54.840 -0.181 0.000 0.807 437 L CB 0.388 42.308 42.059 -0.232 0.000 1.192 437 L HN 0.932 nan 8.230 nan 0.000 0.425 438 A N 4.885 127.677 122.820 -0.046 0.000 2.354 438 A HA 0.586 4.904 4.320 -0.003 0.000 0.281 438 A C -0.007 177.635 177.584 0.097 0.000 1.174 438 A CA -0.319 51.758 52.037 0.066 0.000 0.828 438 A CB 0.266 19.285 19.000 0.032 0.000 1.099 438 A HN 0.628 nan 8.150 nan 0.000 0.516 439 V N -0.432 119.557 119.914 0.125 0.000 3.001 439 V HA 0.922 5.040 4.120 -0.003 0.000 0.314 439 V C 0.071 176.263 176.094 0.163 0.000 1.099 439 V CA -0.581 61.784 62.300 0.109 0.000 0.989 439 V CB 1.623 33.480 31.823 0.057 0.000 1.040 439 V HN 1.480 nan 8.190 nan 0.000 0.434 440 A N 2.815 125.722 122.820 0.146 0.000 2.280 440 A HA 0.762 5.080 4.320 -0.003 0.000 0.320 440 A C -0.321 177.279 177.584 0.027 0.000 1.366 440 A CA -0.520 51.580 52.037 0.104 0.000 0.938 440 A CB 0.319 19.496 19.000 0.295 0.000 1.157 440 A HN 1.252 nan 8.150 nan 0.000 0.536 441 V N 3.639 123.532 119.914 -0.035 0.000 2.481 441 V HA 0.589 4.708 4.120 -0.003 0.000 0.286 441 V C 0.452 176.577 176.094 0.052 0.000 1.042 441 V CA -0.327 61.999 62.300 0.044 0.000 0.928 441 V CB 0.928 32.797 31.823 0.076 0.000 0.986 441 V HN 0.944 nan 8.190 nan 0.000 0.462 442 V N 2.011 122.008 119.914 0.138 0.000 3.141 442 V HA 0.678 4.796 4.120 -0.003 0.000 0.312 442 V C -0.253 175.975 176.094 0.224 0.000 1.157 442 V CA -1.463 60.915 62.300 0.130 0.000 1.041 442 V CB 1.957 33.824 31.823 0.072 0.000 1.071 442 V HN 0.762 nan 8.190 nan 0.000 0.441 443 R N 0.749 121.324 120.500 0.124 0.000 2.543 443 R HA 0.325 4.663 4.340 -0.003 0.000 0.277 443 R C 1.440 177.715 176.300 -0.041 0.000 1.074 443 R CA -0.242 55.844 56.100 -0.023 0.000 1.076 443 R CB 0.487 30.745 30.300 -0.071 0.000 0.993 443 R HN 0.727 nan 8.270 nan 0.000 0.459 444 R N 1.280 121.712 120.500 -0.112 0.000 2.091 444 R HA -0.169 4.170 4.340 -0.003 0.000 0.238 444 R C 1.604 177.873 176.300 -0.050 0.000 1.136 444 R CA 2.003 58.064 56.100 -0.066 0.000 0.959 444 R CB -0.112 30.131 30.300 -0.096 0.000 0.856 444 R HN 0.614 nan 8.270 nan 0.000 0.437 445 S N 0.829 116.486 115.700 -0.072 0.000 2.392 445 S HA -0.152 4.316 4.470 -0.003 0.000 0.232 445 S C 0.705 175.290 174.600 -0.025 0.000 1.041 445 S CA 1.168 59.339 58.200 -0.048 0.000 1.026 445 S CB -0.232 62.934 63.200 -0.056 0.000 0.845 445 S HN 0.353 nan 8.310 nan 0.000 0.465 446 D N 1.877 122.266 120.400 -0.018 0.000 2.767 446 D HA 0.080 4.718 4.640 -0.003 0.000 0.231 446 D C 1.304 177.609 176.300 0.009 0.000 1.105 446 D CA 0.168 54.168 54.000 -0.001 0.000 1.024 446 D CB 0.191 40.994 40.800 0.006 0.000 1.123 446 D HN 0.522 nan 8.370 nan 0.000 0.470 447 T N -2.772 111.785 114.554 0.005 0.000 2.822 447 T HA -0.217 4.131 4.350 -0.003 0.000 0.270 447 T C 1.903 176.614 174.700 0.018 0.000 1.064 447 T CA 1.437 63.543 62.100 0.010 0.000 1.131 447 T CB -0.071 68.800 68.868 0.005 0.000 0.858 447 T HN 0.178 nan 8.240 nan 0.000 0.483 448 S N 0.502 116.212 115.700 0.017 0.000 2.501 448 S HA 0.285 4.753 4.470 -0.003 0.000 0.220 448 S C 0.556 175.172 174.600 0.027 0.000 0.997 448 S CA -0.543 57.669 58.200 0.019 0.000 0.919 448 S CB -0.466 62.742 63.200 0.014 0.000 0.778 448 S HN 0.360 nan 8.310 nan 0.000 0.523 449 L N 4.123 125.366 121.223 0.033 0.000 2.361 449 L HA 0.434 4.773 4.340 -0.003 0.000 0.278 449 L C 0.298 177.209 176.870 0.068 0.000 1.113 449 L CA 0.581 55.448 54.840 0.045 0.000 0.849 449 L CB 0.291 42.377 42.059 0.044 0.000 1.155 449 L HN 0.460 nan 8.230 nan 0.000 0.452 450 T N 0.629 115.230 114.554 0.079 0.000 2.864 450 T HA 0.172 4.520 4.350 -0.003 0.000 0.289 450 T C 0.794 175.605 174.700 0.185 0.000 1.082 450 T CA -0.614 61.563 62.100 0.130 0.000 1.009 450 T CB 0.419 69.354 68.868 0.110 0.000 1.234 450 T HN 0.687 nan 8.240 nan 0.000 0.526 451 W N 1.136 122.471 121.300 0.059 0.000 2.325 451 W HA -0.200 4.459 4.660 -0.001 0.000 0.299 451 W C 1.140 177.696 176.519 0.062 0.000 1.215 451 W CA 1.600 58.992 57.345 0.079 0.000 1.244 451 W CB -0.293 29.206 29.460 0.065 0.000 1.140 451 W HN 0.644 nan 8.180 nan 0.000 0.523 452 N N 0.226 118.950 118.700 0.041 0.000 2.331 452 N HA -0.125 4.614 4.740 -0.003 0.000 0.180 452 N C 1.324 176.754 175.510 -0.132 0.000 1.019 452 N CA 1.746 54.756 53.050 -0.066 0.000 0.881 452 N CB -0.389 38.115 38.487 0.027 0.000 0.972 452 N HN 0.099 nan 8.380 nan 0.000 0.435 453 S N -0.933 114.712 115.700 -0.091 0.000 2.624 453 S HA 0.241 4.709 4.470 -0.003 0.000 0.246 453 S C 1.007 175.564 174.600 -0.071 0.000 1.072 453 S CA -0.565 57.589 58.200 -0.077 0.000 1.045 453 S CB 0.330 63.515 63.200 -0.024 0.000 0.851 453 S HN -0.052 nan 8.310 nan 0.000 0.480 454 V N 1.015 120.839 119.914 -0.150 0.000 2.878 454 V HA 0.225 4.344 4.120 -0.003 0.000 0.250 454 V C 0.613 176.711 176.094 0.007 0.000 1.075 454 V CA 0.788 63.062 62.300 -0.043 0.000 1.096 454 V CB -0.344 31.428 31.823 -0.085 0.000 0.724 454 V HN 0.456 nan 8.190 nan 0.000 0.467 455 K N 0.403 120.677 120.400 -0.210 0.000 2.524 455 K HA 0.324 4.643 4.320 -0.003 0.000 0.279 455 K C 1.170 177.704 176.600 -0.110 0.000 0.993 455 K CA 1.099 57.210 56.287 -0.293 0.000 1.030 455 K CB 0.116 32.417 32.500 -0.331 0.000 0.891 455 K HN 0.445 nan 8.250 nan 0.000 0.488 456 G N 1.653 110.411 108.800 -0.070 0.000 2.253 456 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.251 456 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.251 456 G C 0.225 175.218 174.900 0.155 0.000 0.998 456 G CA 0.477 45.605 45.100 0.046 0.000 0.621 456 G HN 0.497 nan 8.290 nan 0.000 0.524 457 K N 0.481 121.022 120.400 0.236 0.000 2.386 457 K HA 0.632 4.950 4.320 -0.003 0.000 0.249 457 K C 0.742 177.502 176.600 0.266 0.000 1.055 457 K CA -0.060 56.356 56.287 0.214 0.000 0.930 457 K CB 0.286 32.882 32.500 0.160 0.000 1.230 457 K HN 0.208 nan 8.250 nan 0.000 0.507 458 K N 0.565 121.043 120.400 0.130 0.000 2.156 458 K HA 0.306 4.624 4.320 -0.003 0.000 0.271 458 K C -0.893 175.657 176.600 -0.082 0.000 0.995 458 K CA -0.544 55.785 56.287 0.071 0.000 0.890 458 K CB 1.644 34.173 32.500 0.048 0.000 1.073 458 K HN 0.633 nan 8.250 nan 0.000 0.454 459 S N 0.725 116.327 115.700 -0.163 0.000 2.526 459 S HA 0.481 4.949 4.470 -0.003 0.000 0.293 459 S C -0.500 173.981 174.600 -0.198 0.000 1.092 459 S CA -0.887 57.077 58.200 -0.394 0.000 0.980 459 S CB 0.927 63.546 63.200 -0.969 0.000 1.048 459 S HN 0.594 nan 8.310 nan 0.000 0.483 460 c N 4.261 122.666 118.600 -0.325 0.000 2.298 460 c HA 0.650 5.218 4.570 -0.003 0.000 0.323 460 c C -0.045 173.916 174.090 -0.214 0.000 1.284 460 c CA -0.579 55.636 56.329 -0.191 0.000 1.577 460 c CB -0.713 41.643 42.510 -0.257 0.000 2.249 460 c HN 0.889 nan 8.230 nan 0.000 0.497 461 H N 1.210 120.357 119.070 0.127 0.000 2.622 461 H HA 0.255 4.809 4.556 -0.003 0.000 0.363 461 H C 0.985 176.375 175.328 0.103 0.000 1.151 461 H CA -0.033 56.144 56.048 0.215 0.000 1.184 461 H CB 1.991 31.946 29.762 0.322 0.000 1.643 461 H HN 0.722 nan 8.280 nan 0.000 0.531 462 T N 0.388 115.034 114.554 0.154 0.000 2.652 462 T HA 0.073 4.421 4.350 -0.003 0.000 0.267 462 T C 0.858 175.509 174.700 -0.082 0.000 1.039 462 T CA 0.947 62.995 62.100 -0.086 0.000 1.153 462 T CB 0.123 68.828 68.868 -0.271 0.000 0.863 462 T HN 0.711 nan 8.240 nan 0.000 0.428 463 A N -0.473 122.373 122.820 0.043 0.000 2.567 463 A HA 0.609 4.927 4.320 -0.003 0.000 0.291 463 A C -0.709 176.835 177.584 -0.065 0.000 1.048 463 A CA -0.347 51.739 52.037 0.082 0.000 0.661 463 A CB 0.984 20.134 19.000 0.251 0.000 1.288 463 A HN 0.782 nan 8.150 nan 0.000 0.424 464 V N 1.189 120.906 119.914 -0.327 0.000 2.655 464 V HA 0.437 4.555 4.120 -0.003 0.000 0.300 464 V C 0.463 176.179 176.094 -0.631 0.000 1.044 464 V CA 1.897 63.621 62.300 -0.960 0.000 1.095 464 V CB 0.284 31.420 31.823 -1.145 0.000 0.952 464 V HN 1.129 nan 8.190 nan 0.000 0.485 465 D N 2.573 122.528 120.400 -0.741 0.000 3.006 465 D HA -0.141 4.497 4.640 -0.003 0.000 0.205 465 D C 0.344 176.411 176.300 -0.387 0.000 1.075 465 D CA 1.165 54.934 54.000 -0.386 0.000 1.000 465 D CB -0.841 39.766 40.800 -0.322 0.000 1.097 465 D HN 0.796 nan 8.370 nan 0.000 0.426 466 R N 0.275 120.621 120.500 -0.257 0.000 2.500 466 R HA 0.465 4.803 4.340 -0.003 0.000 0.277 466 R C 1.571 177.908 176.300 0.063 0.000 1.026 466 R CA -0.108 55.868 56.100 -0.206 0.000 1.058 466 R CB 0.674 30.867 30.300 -0.178 0.000 1.078 466 R HN -0.072 nan 8.270 nan 0.000 0.509 467 T N 1.649 116.279 114.554 0.127 0.000 2.529 467 T HA -0.275 4.073 4.350 -0.003 0.000 0.261 467 T C 1.872 176.680 174.700 0.179 0.000 1.110 467 T CA 2.033 64.253 62.100 0.199 0.000 1.192 467 T CB -0.294 68.658 68.868 0.139 0.000 0.864 467 T HN 0.761 nan 8.240 nan 0.000 0.407 468 A N 1.209 124.183 122.820 0.255 0.000 1.898 468 A HA 0.171 4.489 4.320 -0.003 0.000 0.216 468 A C 2.610 180.355 177.584 0.269 0.000 1.181 468 A CA 1.806 54.010 52.037 0.279 0.000 0.620 468 A CB -1.292 17.992 19.000 0.474 0.000 0.819 468 A HN 0.562 nan 8.150 nan 0.000 0.442 469 G N -3.037 105.918 108.800 0.259 0.000 2.484 469 G HA2 -0.027 3.932 3.960 -0.003 0.000 0.218 469 G HA3 -0.027 3.932 3.960 -0.003 0.000 0.218 469 G C 1.179 176.347 174.900 0.446 0.000 1.130 469 G CA 0.974 46.267 45.100 0.321 0.000 0.784 469 G HN 0.644 nan 8.290 nan 0.000 0.543 470 W N -0.344 120.986 121.300 0.051 0.000 5.240 470 W HA 0.071 4.729 4.660 -0.003 0.000 0.175 470 W C 1.680 178.137 176.519 -0.104 0.000 1.922 470 W CA 0.150 57.466 57.345 -0.049 0.000 2.107 470 W CB -0.546 28.832 29.460 -0.137 0.000 0.882 470 W HN 0.221 nan 8.180 nan 0.000 1.029 471 N N 1.242 120.024 118.700 0.137 0.000 2.149 471 N HA -0.174 4.564 4.740 -0.003 0.000 0.188 471 N C 1.714 177.220 175.510 -0.007 0.000 1.019 471 N CA 2.089 55.162 53.050 0.038 0.000 0.857 471 N CB -0.117 38.462 38.487 0.154 0.000 0.997 471 N HN 0.082 nan 8.380 nan 0.000 0.426 472 I N 0.874 121.462 120.570 0.030 0.000 2.188 472 I HA -0.090 4.078 4.170 -0.003 0.000 0.237 472 I C -0.758 175.335 176.117 -0.040 0.000 1.073 472 I CA 0.713 62.023 61.300 0.017 0.000 1.359 472 I CB -1.255 36.757 38.000 0.020 0.000 1.083 472 I HN 0.061 nan 8.210 nan 0.000 0.412 473 P HA -0.162 nan 4.420 nan 0.000 0.215 473 P C 1.773 179.023 177.300 -0.083 0.000 1.157 473 P CA 1.749 64.751 63.100 -0.162 0.000 0.863 473 P CB -0.161 31.002 31.700 -0.894 0.000 0.787 474 M N -0.642 118.762 119.600 -0.326 0.000 2.159 474 M HA -0.010 4.468 4.480 -0.003 0.000 0.263 474 M C 2.432 178.709 176.300 -0.039 0.000 1.063 474 M CA 1.819 56.915 55.300 -0.340 0.000 1.110 474 M CB -2.405 29.485 32.600 -1.184 0.000 1.374 474 M HN 0.005 nan 8.290 nan 0.000 0.411 475 G N 0.437 109.199 108.800 -0.063 0.000 2.418 475 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.217 475 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.217 475 G C 1.739 176.764 174.900 0.208 0.000 1.158 475 G CA 0.421 45.584 45.100 0.105 0.000 0.771 475 G HN 0.399 nan 8.290 nan 0.000 0.545 476 L N -0.136 121.191 121.223 0.175 0.000 2.046 476 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 476 L C 2.905 179.926 176.870 0.250 0.000 1.077 476 L CA 0.627 55.599 54.840 0.221 0.000 0.747 476 L CB -0.364 41.856 42.059 0.269 0.000 0.896 476 L HN 0.191 nan 8.230 nan 0.000 0.432 477 L N -1.467 119.914 121.223 0.262 0.000 2.072 477 L HA -0.213 4.125 4.340 -0.003 0.000 0.205 477 L C 2.573 179.523 176.870 0.134 0.000 1.079 477 L CA 1.085 56.000 54.840 0.126 0.000 0.752 477 L CB -0.568 41.532 42.059 0.069 0.000 0.906 477 L HN 0.176 nan 8.230 nan 0.000 0.436 478 F N 1.633 121.727 119.950 0.241 0.000 2.202 478 F HA -0.267 4.258 4.527 -0.003 0.000 0.301 478 F C 2.220 178.085 175.800 0.109 0.000 1.082 478 F CA 1.851 60.002 58.000 0.251 0.000 1.313 478 F CB -0.339 38.863 39.000 0.338 0.000 1.024 478 F HN 0.110 nan 8.300 nan 0.000 0.495 479 N N -0.240 118.492 118.700 0.055 0.000 2.223 479 N HA -0.179 4.559 4.740 -0.003 0.000 0.185 479 N C 1.635 177.075 175.510 -0.117 0.000 1.016 479 N CA 1.590 54.609 53.050 -0.051 0.000 0.863 479 N CB -0.045 38.482 38.487 0.067 0.000 0.983 479 N HN 0.545 nan 8.380 nan 0.000 0.429 480 Q N -1.084 118.660 119.800 -0.093 0.000 1.990 480 Q HA -0.032 4.307 4.340 -0.003 0.000 0.195 480 Q C 2.223 178.115 176.000 -0.180 0.000 0.977 480 Q CA 1.788 57.523 55.803 -0.113 0.000 0.828 480 Q CB -0.582 28.099 28.738 -0.095 0.000 0.896 480 Q HN 0.500 nan 8.270 nan 0.000 0.447 481 T N -1.934 112.487 114.554 -0.222 0.000 2.746 481 T HA -0.063 4.286 4.350 -0.003 0.000 0.267 481 T C 1.714 176.274 174.700 -0.234 0.000 1.039 481 T CA 1.403 63.363 62.100 -0.233 0.000 1.142 481 T CB -0.622 68.063 68.868 -0.305 0.000 0.866 481 T HN 0.621 nan 8.240 nan 0.000 0.444 482 G N 0.521 109.097 108.800 -0.373 0.000 2.205 482 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.261 482 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.261 482 G C 0.324 175.091 174.900 -0.222 0.000 0.980 482 G CA 0.555 45.383 45.100 -0.453 0.000 0.632 482 G HN 1.051 nan 8.290 nan 0.000 0.533 483 S N -0.791 114.887 115.700 -0.036 0.000 2.523 483 S HA 0.391 4.859 4.470 -0.003 0.000 0.275 483 S C 1.465 176.192 174.600 0.212 0.000 1.281 483 S CA 0.202 58.467 58.200 0.107 0.000 1.050 483 S CB 0.696 63.956 63.200 0.100 0.000 0.937 483 S HN 0.568 nan 8.310 nan 0.000 0.492 484 c N 4.365 122.965 118.600 -0.000 0.000 2.626 484 c HA 0.276 4.844 4.570 -0.003 0.000 0.266 484 c C 1.305 174.970 174.090 -0.709 0.000 1.317 484 c CA -0.107 55.974 56.329 -0.414 0.000 1.716 484 c CB -1.539 40.839 42.510 -0.220 0.000 1.819 484 c HN 0.757 nan 8.230 nan 0.000 0.578 485 K N 0.983 121.203 120.400 -0.299 0.000 2.142 485 K HA 0.166 4.484 4.320 -0.003 0.000 0.250 485 K C 0.208 176.723 176.600 -0.141 0.000 1.148 485 K CA -0.330 55.856 56.287 -0.167 0.000 1.040 485 K CB -0.136 32.360 32.500 -0.007 0.000 1.569 485 K HN 0.271 nan 8.250 nan 0.000 0.361 486 F N 0.838 120.694 119.950 -0.156 0.000 2.365 486 F HA -0.141 4.384 4.527 -0.003 0.000 0.300 486 F C 1.824 177.514 175.800 -0.182 0.000 1.090 486 F CA 0.759 58.462 58.000 -0.496 0.000 1.408 486 F CB -0.141 38.691 39.000 -0.280 0.000 1.060 486 F HN 0.511 nan 8.300 nan 0.000 0.534 487 D N -0.212 120.287 120.400 0.165 0.000 2.349 487 D HA -0.096 4.543 4.640 -0.003 0.000 0.224 487 D C 0.867 177.279 176.300 0.187 0.000 1.029 487 D CA 0.529 54.642 54.000 0.189 0.000 0.879 487 D CB -0.591 40.303 40.800 0.156 0.000 0.906 487 D HN 0.377 nan 8.370 nan 0.000 0.528 488 E N -1.184 119.138 120.200 0.203 0.000 2.583 488 E HA 0.050 4.398 4.350 -0.003 0.000 0.213 488 E C 0.537 177.268 176.600 0.219 0.000 0.989 488 E CA -0.311 56.202 56.400 0.189 0.000 0.991 488 E CB 0.197 29.976 29.700 0.131 0.000 1.040 488 E HN 0.123 nan 8.360 nan 0.000 0.481 489 Y N -0.139 120.118 120.300 -0.072 0.000 2.242 489 Y HA -0.031 4.517 4.550 -0.003 0.000 0.291 489 Y C 0.627 176.149 175.900 -0.629 0.000 1.137 489 Y CA 0.652 58.524 58.100 -0.380 0.000 1.181 489 Y CB 0.034 38.220 38.460 -0.457 0.000 0.989 489 Y HN -0.090 nan 8.280 nan 0.000 0.527 490 F N -1.553 118.551 119.950 0.256 0.000 2.576 490 F HA 0.273 4.798 4.527 -0.003 0.000 0.313 490 F C 1.297 177.186 175.800 0.149 0.000 1.078 490 F CA -0.859 57.252 58.000 0.185 0.000 0.921 490 F CB 1.333 40.475 39.000 0.236 0.000 1.232 490 F HN -0.281 nan 8.300 nan 0.000 0.459 491 S N 0.926 116.802 115.700 0.293 0.000 2.359 491 S HA -0.080 4.388 4.470 -0.003 0.000 0.224 491 S C 0.254 174.969 174.600 0.191 0.000 1.035 491 S CA 1.010 59.324 58.200 0.189 0.000 1.018 491 S CB -0.247 63.037 63.200 0.139 0.000 0.876 491 S HN 0.730 nan 8.310 nan 0.000 0.448 492 Q N -0.744 119.184 119.800 0.212 0.000 2.418 492 Q HA 0.735 5.074 4.340 -0.003 0.000 0.282 492 Q C -1.667 174.449 176.000 0.193 0.000 1.044 492 Q CA -0.602 55.308 55.803 0.179 0.000 0.813 492 Q CB 2.558 31.372 28.738 0.127 0.000 1.428 492 Q HN 0.300 nan 8.270 nan 0.000 0.402 493 S N 0.045 115.857 115.700 0.187 0.000 2.579 493 S HA 0.471 4.939 4.470 -0.003 0.000 0.272 493 S C -1.656 173.060 174.600 0.194 0.000 1.141 493 S CA -0.588 57.735 58.200 0.205 0.000 0.843 493 S CB 1.803 65.180 63.200 0.296 0.000 1.122 493 S HN 0.702 nan 8.310 nan 0.000 0.468 494 c N 2.705 121.433 118.600 0.213 0.000 2.271 494 c HA 0.833 5.401 4.570 -0.003 0.000 0.323 494 c C 0.080 174.338 174.090 0.279 0.000 1.245 494 c CA -0.209 56.255 56.329 0.226 0.000 1.548 494 c CB -1.251 41.419 42.510 0.267 0.000 2.214 494 c HN 0.868 nan 8.230 nan 0.000 0.477 495 A N 8.167 131.115 122.820 0.213 0.000 2.893 495 A HA 0.620 4.938 4.320 -0.003 0.000 0.333 495 A C -2.750 174.873 177.584 0.065 0.000 1.152 495 A CA -1.069 51.066 52.037 0.162 0.000 0.782 495 A CB 0.214 19.250 19.000 0.060 0.000 1.108 495 A HN 0.698 nan 8.150 nan 0.000 0.469 496 P HA 0.232 nan 4.420 nan 0.000 0.264 496 P C 1.223 178.539 177.300 0.027 0.000 1.179 496 P CA 2.251 65.421 63.100 0.117 0.000 0.763 496 P CB 0.695 32.567 31.700 0.287 0.000 0.806 497 G N 0.853 109.644 108.800 -0.016 0.000 2.175 497 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.244 497 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.244 497 G C 0.480 175.314 174.900 -0.109 0.000 0.982 497 G CA 0.021 45.081 45.100 -0.065 0.000 0.641 497 G HN 0.586 nan 8.290 nan 0.000 0.527 498 S N 0.145 115.784 115.700 -0.101 0.000 2.681 498 S HA 0.474 4.942 4.470 -0.003 0.000 0.270 498 S C 0.028 174.605 174.600 -0.038 0.000 1.209 498 S CA -0.278 57.868 58.200 -0.090 0.000 0.988 498 S CB 1.223 64.385 63.200 -0.064 0.000 1.006 498 S HN 0.382 nan 8.310 nan 0.000 0.558 499 D N 1.337 121.726 120.400 -0.019 0.000 2.412 499 D HA 0.087 4.725 4.640 -0.003 0.000 0.257 499 D C -1.729 174.576 176.300 0.008 0.000 1.217 499 D CA -1.500 52.498 54.000 -0.004 0.000 0.897 499 D CB 0.993 41.798 40.800 0.008 0.000 1.132 499 D HN 0.038 nan 8.370 nan 0.000 0.493 500 P HA -0.113 nan 4.420 nan 0.000 0.220 500 P C 1.149 178.459 177.300 0.017 0.000 1.144 500 P CA 0.943 64.048 63.100 0.008 0.000 0.800 500 P CB 0.199 31.898 31.700 -0.002 0.000 0.772 501 R N -0.347 120.164 120.500 0.018 0.000 2.280 501 R HA 0.086 4.424 4.340 -0.003 0.000 0.195 501 R C 0.778 177.099 176.300 0.035 0.000 0.935 501 R CA 0.103 56.217 56.100 0.023 0.000 1.033 501 R CB 0.066 30.377 30.300 0.018 0.000 0.964 501 R HN 0.236 nan 8.270 nan 0.000 0.489 502 S N -0.433 115.292 115.700 0.042 0.000 2.624 502 S HA 0.098 4.566 4.470 -0.003 0.000 0.263 502 S C 0.715 175.360 174.600 0.075 0.000 1.287 502 S CA -0.711 57.525 58.200 0.059 0.000 0.990 502 S CB 0.992 64.231 63.200 0.065 0.000 0.950 502 S HN 0.114 nan 8.310 nan 0.000 0.561 503 N N 0.451 119.208 118.700 0.094 0.000 2.443 503 N HA 0.034 4.772 4.740 -0.003 0.000 0.184 503 N C 1.333 176.927 175.510 0.141 0.000 1.037 503 N CA 0.702 53.821 53.050 0.115 0.000 0.896 503 N CB -0.770 37.794 38.487 0.130 0.000 0.959 503 N HN 0.601 nan 8.380 nan 0.000 0.442 504 L N -0.902 120.406 121.223 0.141 0.000 2.376 504 L HA -0.037 4.301 4.340 -0.003 0.000 0.219 504 L C 1.282 178.229 176.870 0.128 0.000 1.133 504 L CA 0.450 55.384 54.840 0.157 0.000 0.816 504 L CB 0.062 42.209 42.059 0.147 0.000 0.933 504 L HN 0.175 nan 8.230 nan 0.000 0.449 505 c N -1.206 117.453 118.600 0.098 0.000 3.038 505 c HA 0.305 4.874 4.570 -0.003 0.000 0.279 505 c C 2.772 176.914 174.090 0.086 0.000 1.276 505 c CA -0.089 56.291 56.329 0.084 0.000 1.697 505 c CB -0.442 42.099 42.510 0.052 0.000 2.032 505 c HN 0.541 nan 8.230 nan 0.000 0.636 506 A N 1.377 124.254 122.820 0.094 0.000 1.917 506 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 506 A C 1.871 179.507 177.584 0.087 0.000 1.182 506 A CA 1.653 53.740 52.037 0.082 0.000 0.633 506 A CB -0.473 18.579 19.000 0.087 0.000 0.819 506 A HN 0.634 nan 8.150 nan 0.000 0.448 507 L N -0.589 120.706 121.223 0.120 0.000 2.558 507 L HA 0.042 4.380 4.340 -0.003 0.000 0.225 507 L C 0.428 177.415 176.870 0.195 0.000 1.128 507 L CA -0.673 54.259 54.840 0.152 0.000 0.868 507 L CB -0.560 41.598 42.059 0.164 0.000 1.006 507 L HN 0.274 nan 8.230 nan 0.000 0.454 508 c N 1.249 119.937 118.600 0.145 0.000 2.662 508 c HA 0.053 4.621 4.570 -0.003 0.000 0.420 508 c C 2.078 176.106 174.090 -0.102 0.000 1.314 508 c CA -0.438 55.940 56.329 0.081 0.000 1.963 508 c CB 0.103 42.659 42.510 0.075 0.000 2.686 508 c HN 0.471 nan 8.230 nan 0.000 0.609 509 I N 0.511 120.874 120.570 -0.344 0.000 4.070 509 I HA 0.448 4.617 4.170 -0.003 0.000 0.328 509 I C 1.038 177.023 176.117 -0.220 0.000 1.298 509 I CA 0.648 61.749 61.300 -0.333 0.000 1.173 509 I CB -0.686 36.993 38.000 -0.535 0.000 1.051 509 I HN 0.876 nan 8.210 nan 0.000 0.409 510 G N 2.957 111.648 108.800 -0.181 0.000 2.642 510 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.231 510 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.231 510 G C -0.560 174.275 174.900 -0.108 0.000 1.338 510 G CA 0.133 45.169 45.100 -0.107 0.000 0.883 510 G HN 0.727 nan 8.290 nan 0.000 0.570 511 D N -0.599 119.759 120.400 -0.070 0.000 2.440 511 D HA 0.468 5.106 4.640 -0.003 0.000 0.269 511 D C 1.316 177.586 176.300 -0.049 0.000 1.249 511 D CA 0.141 54.110 54.000 -0.051 0.000 1.055 511 D CB 0.039 40.821 40.800 -0.030 0.000 1.104 511 D HN 0.484 nan 8.370 nan 0.000 0.561 512 E N -1.332 118.852 120.200 -0.026 0.000 2.171 512 E HA -0.206 4.142 4.350 -0.003 0.000 0.197 512 E C 1.372 177.962 176.600 -0.018 0.000 0.997 512 E CA 1.551 57.942 56.400 -0.015 0.000 0.810 512 E CB -0.075 29.628 29.700 0.004 0.000 0.738 512 E HN 0.434 nan 8.360 nan 0.000 0.467 513 Q N -1.925 117.863 119.800 -0.020 0.000 2.220 513 Q HA 0.334 4.673 4.340 -0.003 0.000 0.205 513 Q C 0.833 176.817 176.000 -0.026 0.000 0.865 513 Q CA 0.460 56.252 55.803 -0.019 0.000 0.960 513 Q CB 1.166 29.897 28.738 -0.013 0.000 1.097 513 Q HN 0.274 nan 8.270 nan 0.000 0.493 514 G N -0.091 108.686 108.800 -0.039 0.000 2.162 514 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.260 514 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.260 514 G C 0.030 174.907 174.900 -0.040 0.000 0.976 514 G CA 0.000 45.073 45.100 -0.045 0.000 0.655 514 G HN 0.227 nan 8.290 nan 0.000 0.533 515 E N 0.420 120.599 120.200 -0.035 0.000 2.351 515 E HA 0.352 4.700 4.350 -0.003 0.000 0.255 515 E C 0.977 177.554 176.600 -0.039 0.000 1.188 515 E CA -0.432 55.949 56.400 -0.032 0.000 0.940 515 E CB 0.150 29.833 29.700 -0.027 0.000 1.094 515 E HN 0.242 nan 8.360 nan 0.000 0.474 516 N N 0.592 119.270 118.700 -0.037 0.000 2.758 516 N HA -0.185 4.553 4.740 -0.003 0.000 0.248 516 N C -0.705 174.779 175.510 -0.043 0.000 1.076 516 N CA 0.752 53.776 53.050 -0.043 0.000 0.696 516 N CB -1.106 37.352 38.487 -0.048 0.000 0.979 516 N HN 0.363 nan 8.380 nan 0.000 0.550 517 K N -0.273 120.105 120.400 -0.037 0.000 2.383 517 K HA 0.222 4.540 4.320 -0.003 0.000 0.286 517 K C 0.951 177.541 176.600 -0.017 0.000 1.051 517 K CA 0.376 56.644 56.287 -0.032 0.000 0.974 517 K CB 0.419 32.903 32.500 -0.026 0.000 0.968 517 K HN 0.447 nan 8.250 nan 0.000 0.475 518 c N 2.453 121.053 118.600 -0.001 0.000 4.617 518 c HA -0.160 4.408 4.570 -0.003 0.000 0.260 518 c C 0.252 174.341 174.090 -0.002 0.000 1.288 518 c CA -0.080 56.261 56.329 0.021 0.000 1.668 518 c CB -2.037 40.485 42.510 0.020 0.000 1.518 518 c HN 0.606 nan 8.230 nan 0.000 0.708 519 V N 2.816 122.711 119.914 -0.031 0.000 2.572 519 V HA 0.290 4.408 4.120 -0.003 0.000 0.291 519 V C -1.156 174.857 176.094 -0.136 0.000 1.039 519 V CA 0.199 62.452 62.300 -0.079 0.000 1.055 519 V CB 1.477 33.247 31.823 -0.089 0.000 0.969 519 V HN 0.385 nan 8.190 nan 0.000 0.482 520 P HA 0.199 nan 4.420 nan 0.000 0.214 520 P C -0.993 175.845 177.300 -0.770 0.000 1.807 520 P CA -0.146 62.786 63.100 -0.279 0.000 0.921 520 P CB -0.272 31.394 31.700 -0.056 0.000 1.835 521 N N -2.060 116.084 118.700 -0.926 0.000 2.902 521 N HA 0.183 4.921 4.740 -0.003 0.000 0.268 521 N C 0.639 175.733 175.510 -0.692 0.000 1.450 521 N CA -0.812 51.665 53.050 -0.955 0.000 0.819 521 N CB -0.038 38.218 38.487 -0.386 0.000 1.540 521 N HN -0.219 nan 8.380 nan 0.000 0.545 522 S N -1.173 114.390 115.700 -0.228 0.000 2.595 522 S HA -0.087 4.381 4.470 -0.003 0.000 0.235 522 S C 0.713 175.336 174.600 0.038 0.000 0.974 522 S CA 0.317 58.568 58.200 0.085 0.000 0.942 522 S CB -0.801 62.502 63.200 0.172 0.000 0.766 522 S HN 0.508 nan 8.310 nan 0.000 0.536 523 N N 2.000 120.677 118.700 -0.039 0.000 2.142 523 N HA -0.055 4.684 4.740 -0.003 0.000 0.186 523 N C 0.674 176.175 175.510 -0.016 0.000 1.023 523 N CA 1.069 54.105 53.050 -0.024 0.000 0.852 523 N CB -0.654 37.806 38.487 -0.046 0.000 0.998 523 N HN 0.622 nan 8.380 nan 0.000 0.424 524 E N 1.756 121.943 120.200 -0.021 0.000 2.498 524 E HA -0.027 4.321 4.350 -0.003 0.000 0.252 524 E C 0.674 177.309 176.600 0.058 0.000 1.025 524 E CA 0.236 56.639 56.400 0.006 0.000 0.938 524 E CB 0.291 30.016 29.700 0.042 0.000 0.947 524 E HN 0.075 nan 8.360 nan 0.000 0.478 525 R N 3.462 123.944 120.500 -0.030 0.000 2.152 525 R HA -0.133 4.205 4.340 -0.003 0.000 0.232 525 R C 0.531 176.918 176.300 0.145 0.000 1.117 525 R CA 1.005 57.097 56.100 -0.014 0.000 0.981 525 R CB -0.067 30.150 30.300 -0.139 0.000 0.870 525 R HN 0.576 nan 8.270 nan 0.000 0.451 526 Y N -1.137 119.151 120.300 -0.019 0.000 2.495 526 Y HA 0.065 4.613 4.550 -0.003 0.000 0.293 526 Y C -0.059 175.874 175.900 0.054 0.000 1.186 526 Y CA -1.308 56.775 58.100 -0.029 0.000 1.266 526 Y CB -0.934 37.508 38.460 -0.030 0.000 1.101 526 Y HN -0.008 nan 8.280 nan 0.000 0.517 527 Y N 0.848 121.223 120.300 0.124 0.000 2.304 527 Y HA 0.500 5.048 4.550 -0.003 0.000 0.327 527 Y C 0.912 176.854 175.900 0.070 0.000 1.209 527 Y CA 0.464 58.615 58.100 0.084 0.000 1.299 527 Y CB 0.510 39.006 38.460 0.060 0.000 1.249 527 Y HN 0.372 nan 8.280 nan 0.000 0.519 528 G N 3.738 112.052 108.800 -0.810 0.000 2.741 528 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.222 528 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.222 528 G C -0.145 174.588 174.900 -0.278 0.000 1.364 528 G CA 0.142 44.801 45.100 -0.735 0.000 0.866 528 G HN 0.741 nan 8.290 nan 0.000 0.555 529 Y N 0.219 120.456 120.300 -0.106 0.000 2.145 529 Y HA -0.085 4.464 4.550 -0.003 0.000 0.286 529 Y C 3.483 179.388 175.900 0.007 0.000 1.145 529 Y CA 2.583 60.657 58.100 -0.043 0.000 1.148 529 Y CB -0.991 37.427 38.460 -0.070 0.000 0.981 529 Y HN 0.589 nan 8.280 nan 0.000 0.507 530 T N -0.727 113.951 114.554 0.206 0.000 2.737 530 T HA -0.136 4.213 4.350 -0.003 0.000 0.265 530 T C 2.257 177.017 174.700 0.100 0.000 1.038 530 T CA 1.447 63.682 62.100 0.225 0.000 1.144 530 T CB -0.947 68.079 68.868 0.263 0.000 0.866 530 T HN 0.575 nan 8.240 nan 0.000 0.434 531 G N 0.883 109.704 108.800 0.035 0.000 2.408 531 G HA2 0.003 3.962 3.960 -0.003 0.000 0.217 531 G HA3 0.003 3.962 3.960 -0.003 0.000 0.217 531 G C 1.768 176.584 174.900 -0.139 0.000 1.150 531 G CA 0.828 45.912 45.100 -0.026 0.000 0.776 531 G HN 0.572 nan 8.290 nan 0.000 0.542 532 A N 0.175 122.951 122.820 -0.073 0.000 1.968 532 A HA 0.173 4.491 4.320 -0.003 0.000 0.217 532 A C 2.091 179.593 177.584 -0.137 0.000 1.169 532 A CA 1.246 53.213 52.037 -0.117 0.000 0.638 532 A CB -0.438 18.550 19.000 -0.020 0.000 0.812 532 A HN 0.335 nan 8.150 nan 0.000 0.446 533 F N 0.795 120.634 119.950 -0.185 0.000 2.113 533 F HA -0.105 4.421 4.527 -0.002 0.000 0.297 533 F C 2.295 177.930 175.800 -0.276 0.000 1.103 533 F CA 1.736 59.623 58.000 -0.188 0.000 1.248 533 F CB -0.399 38.549 39.000 -0.087 0.000 0.999 533 F HN 0.236 nan 8.300 nan 0.000 0.475 534 R N -0.244 119.917 120.500 -0.564 0.000 2.096 534 R HA -0.264 4.075 4.340 -0.003 0.000 0.240 534 R C 2.605 178.425 176.300 -0.800 0.000 1.139 534 R CA 1.958 57.473 56.100 -0.975 0.000 0.952 534 R CB -1.344 28.179 30.300 -1.294 0.000 0.854 534 R HN 0.543 nan 8.270 nan 0.000 0.436 535 c N 0.485 118.464 118.600 -1.034 0.000 2.403 535 c HA -0.092 4.476 4.570 -0.003 0.000 0.282 535 c C 2.453 176.186 174.090 -0.595 0.000 1.297 535 c CA 0.886 56.440 56.329 -1.292 0.000 1.785 535 c CB -1.083 40.687 42.510 -1.234 0.000 1.963 535 c HN 0.670 nan 8.230 nan 0.000 0.507 536 L N 1.518 122.456 121.223 -0.475 0.000 2.127 536 L HA 0.294 4.633 4.340 -0.003 0.000 0.203 536 L C 2.637 179.372 176.870 -0.225 0.000 1.080 536 L CA 2.157 56.818 54.840 -0.298 0.000 0.768 536 L CB -0.845 41.069 42.059 -0.241 0.000 0.924 536 L HN 0.252 nan 8.230 nan 0.000 0.444 537 A N -0.878 121.720 122.820 -0.371 0.000 2.015 537 A HA -0.135 4.184 4.320 -0.003 0.000 0.219 537 A C 1.881 179.454 177.584 -0.019 0.000 1.163 537 A CA 1.473 53.419 52.037 -0.151 0.000 0.646 537 A CB -0.511 18.344 19.000 -0.241 0.000 0.806 537 A HN 0.616 nan 8.150 nan 0.000 0.448 538 E N 0.019 120.172 120.200 -0.078 0.000 2.419 538 E HA 0.046 4.395 4.350 -0.003 0.000 0.190 538 E C -0.364 176.233 176.600 -0.004 0.000 1.040 538 E CA -0.198 56.203 56.400 0.003 0.000 0.900 538 E CB -0.016 29.712 29.700 0.046 0.000 1.054 538 E HN 0.540 nan 8.360 nan 0.000 0.462 539 N N -0.500 118.179 118.700 -0.035 0.000 2.753 539 N HA -0.281 4.457 4.740 -0.003 0.000 0.251 539 N C 0.907 176.408 175.510 -0.015 0.000 1.097 539 N CA 0.831 53.869 53.050 -0.021 0.000 0.786 539 N CB -1.283 37.205 38.487 0.002 0.000 1.137 539 N HN 0.339 nan 8.380 nan 0.000 0.566 540 A N -0.045 122.757 122.820 -0.030 0.000 1.877 540 A HA 0.263 4.581 4.320 -0.003 0.000 0.216 540 A C 1.353 178.922 177.584 -0.024 0.000 1.186 540 A CA 1.894 53.937 52.037 0.009 0.000 0.620 540 A CB -0.408 18.628 19.000 0.061 0.000 0.822 540 A HN 0.488 nan 8.150 nan 0.000 0.443 541 G N -2.355 106.390 108.800 -0.093 0.000 2.568 541 G HA2 0.472 4.431 3.960 -0.003 0.000 0.313 541 G HA3 0.472 4.431 3.960 -0.003 0.000 0.313 541 G C -0.572 174.273 174.900 -0.092 0.000 1.227 541 G CA 0.004 45.047 45.100 -0.096 0.000 0.979 541 G HN 0.053 nan 8.290 nan 0.000 0.486 542 D N -1.267 119.080 120.400 -0.087 0.000 2.392 542 D HA 0.106 4.744 4.640 -0.003 0.000 0.206 542 D C 0.266 176.506 176.300 -0.101 0.000 1.046 542 D CA 0.494 54.457 54.000 -0.061 0.000 0.865 542 D CB 1.612 42.403 40.800 -0.014 0.000 0.969 542 D HN 0.127 nan 8.370 nan 0.000 0.509 543 V N 0.291 120.074 119.914 -0.218 0.000 2.808 543 V HA 0.684 4.802 4.120 -0.003 0.000 0.308 543 V C -1.677 174.077 176.094 -0.565 0.000 1.099 543 V CA -0.788 61.293 62.300 -0.365 0.000 0.920 543 V CB 1.999 33.574 31.823 -0.414 0.000 1.014 543 V HN 0.071 nan 8.190 nan 0.000 0.425 544 A N 5.660 128.168 122.820 -0.521 0.000 2.342 544 A HA 0.887 5.206 4.320 -0.003 0.000 0.323 544 A C -1.340 175.931 177.584 -0.523 0.000 1.125 544 A CA -0.380 51.381 52.037 -0.461 0.000 0.785 544 A CB 0.989 19.893 19.000 -0.161 0.000 1.221 544 A HN 0.715 nan 8.150 nan 0.000 0.463 545 F N 2.735 122.630 119.950 -0.092 0.000 2.313 545 F HA 0.507 5.032 4.527 -0.003 0.000 0.369 545 F C 0.633 176.482 175.800 0.082 0.000 1.109 545 F CA -0.251 57.747 58.000 -0.002 0.000 1.132 545 F CB 1.349 40.332 39.000 -0.030 0.000 1.291 545 F HN 0.558 nan 8.300 nan 0.000 0.496 546 V N 0.003 120.068 119.914 0.251 0.000 3.089 546 V HA 0.670 4.788 4.120 -0.003 0.000 0.312 546 V C -0.949 175.273 176.094 0.214 0.000 1.433 546 V CA -1.352 61.120 62.300 0.286 0.000 1.025 546 V CB 1.961 33.896 31.823 0.186 0.000 1.077 546 V HN 0.481 nan 8.190 nan 0.000 0.478 547 K N -0.172 120.259 120.400 0.053 0.000 2.258 547 K HA 0.489 4.807 4.320 -0.003 0.000 0.236 547 K C 0.356 176.867 176.600 -0.149 0.000 1.008 547 K CA 0.155 56.412 56.287 -0.049 0.000 0.869 547 K CB 1.639 34.037 32.500 -0.169 0.000 1.171 547 K HN 0.732 nan 8.250 nan 0.000 0.447 548 D N 0.894 121.217 120.400 -0.129 0.000 2.144 548 D HA -0.178 4.460 4.640 -0.003 0.000 0.199 548 D C 1.746 177.915 176.300 -0.220 0.000 0.984 548 D CA 1.707 55.619 54.000 -0.147 0.000 0.834 548 D CB -0.737 40.003 40.800 -0.100 0.000 0.955 548 D HN 0.377 nan 8.370 nan 0.000 0.465 549 V N -1.047 118.709 119.914 -0.263 0.000 2.759 549 V HA -0.153 3.965 4.120 -0.003 0.000 0.256 549 V C 2.221 178.124 176.094 -0.318 0.000 1.080 549 V CA 1.795 63.928 62.300 -0.278 0.000 1.101 549 V CB -1.436 30.207 31.823 -0.299 0.000 0.698 549 V HN 0.077 nan 8.190 nan 0.000 0.477 550 T N 1.416 115.747 114.554 -0.372 0.000 2.699 550 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 550 T C 1.956 176.335 174.700 -0.536 0.000 1.036 550 T CA 2.137 64.011 62.100 -0.377 0.000 1.147 550 T CB -0.459 68.224 68.868 -0.308 0.000 0.862 550 T HN 0.481 nan 8.240 nan 0.000 0.446 551 V N 1.255 120.776 119.914 -0.654 0.000 2.307 551 V HA -0.100 4.019 4.120 -0.003 0.000 0.245 551 V C 2.476 178.283 176.094 -0.478 0.000 1.045 551 V CA 1.114 62.877 62.300 -0.896 0.000 1.024 551 V CB -0.841 30.587 31.823 -0.659 0.000 0.651 551 V HN 0.275 nan 8.190 nan 0.000 0.449 552 L N 0.141 121.184 121.223 -0.301 0.000 1.990 552 L HA -0.255 4.083 4.340 -0.003 0.000 0.213 552 L C 2.588 179.358 176.870 -0.167 0.000 1.072 552 L CA 1.940 56.669 54.840 -0.186 0.000 0.755 552 L CB -1.283 40.684 42.059 -0.153 0.000 0.889 552 L HN 0.412 nan 8.230 nan 0.000 0.432 553 Q N -1.049 118.637 119.800 -0.189 0.000 2.364 553 Q HA -0.073 4.265 4.340 -0.003 0.000 0.207 553 Q C 0.799 176.737 176.000 -0.104 0.000 0.970 553 Q CA 0.806 56.528 55.803 -0.134 0.000 0.888 553 Q CB -0.020 28.641 28.738 -0.129 0.000 0.951 553 Q HN 0.547 nan 8.270 nan 0.000 0.469 554 N N 0.432 119.052 118.700 -0.132 0.000 2.235 554 N HA 0.050 4.788 4.740 -0.003 0.000 0.231 554 N C -0.444 175.068 175.510 0.003 0.000 1.177 554 N CA 0.314 53.342 53.050 -0.037 0.000 0.874 554 N CB 1.261 39.864 38.487 0.194 0.000 1.097 554 N HN 0.186 nan 8.380 nan 0.000 0.518 555 T N -3.076 111.461 114.554 -0.028 0.000 2.887 555 T HA 0.347 4.696 4.350 -0.003 0.000 0.292 555 T C -0.528 174.174 174.700 0.003 0.000 1.087 555 T CA -0.459 61.666 62.100 0.042 0.000 1.009 555 T CB 2.195 71.128 68.868 0.108 0.000 1.203 555 T HN -0.130 nan 8.240 nan 0.000 0.518 556 D N 0.091 120.506 120.400 0.026 0.000 2.723 556 D HA -0.111 4.527 4.640 -0.003 0.000 0.236 556 D C 1.255 177.544 176.300 -0.018 0.000 1.138 556 D CA 2.104 56.108 54.000 0.007 0.000 0.676 556 D CB -1.636 39.167 40.800 0.005 0.000 1.069 556 D HN 1.691 nan 8.370 nan 0.000 0.430 557 G N -0.276 108.504 108.800 -0.032 0.000 2.166 557 G HA2 -0.439 3.519 3.960 -0.003 0.000 0.260 557 G HA3 -0.439 3.519 3.960 -0.003 0.000 0.260 557 G C 1.076 175.942 174.900 -0.056 0.000 0.986 557 G CA 0.557 45.629 45.100 -0.047 0.000 0.683 557 G HN 0.473 nan 8.290 nan 0.000 0.527 558 N N 0.203 118.867 118.700 -0.060 0.000 2.409 558 N HA -0.026 4.712 4.740 -0.003 0.000 0.179 558 N C 0.551 176.016 175.510 -0.075 0.000 1.032 558 N CA 0.963 53.976 53.050 -0.062 0.000 0.898 558 N CB 0.004 38.453 38.487 -0.063 0.000 0.971 558 N HN 0.547 nan 8.380 nan 0.000 0.441 559 N N 0.493 119.128 118.700 -0.109 0.000 2.504 559 N HA 0.146 4.884 4.740 -0.003 0.000 0.280 559 N C -1.415 173.984 175.510 -0.186 0.000 1.052 559 N CA -0.280 52.682 53.050 -0.146 0.000 0.887 559 N CB 0.264 38.628 38.487 -0.205 0.000 1.323 559 N HN -0.173 nan 8.380 nan 0.000 0.509 560 N N 1.896 120.518 118.700 -0.131 0.000 2.758 560 N HA 0.136 4.874 4.740 -0.003 0.000 0.293 560 N C -1.262 174.170 175.510 -0.129 0.000 1.273 560 N CA -0.322 52.655 53.050 -0.122 0.000 1.022 560 N CB 0.250 38.695 38.487 -0.070 0.000 1.334 560 N HN 0.519 nan 8.380 nan 0.000 0.519 561 D N -0.783 119.481 120.400 -0.227 0.000 2.253 561 D HA 0.338 4.976 4.640 -0.003 0.000 0.249 561 D C 1.089 177.255 176.300 -0.224 0.000 1.049 561 D CA -0.338 53.542 54.000 -0.199 0.000 0.929 561 D CB 1.172 41.824 40.800 -0.247 0.000 1.176 561 D HN 0.185 nan 8.370 nan 0.000 0.437 562 A N 2.692 125.483 122.820 -0.049 0.000 1.884 562 A HA -0.197 4.122 4.320 -0.003 0.000 0.219 562 A C 1.941 179.540 177.584 0.025 0.000 1.197 562 A CA 1.850 53.896 52.037 0.015 0.000 0.637 562 A CB -1.057 17.998 19.000 0.092 0.000 0.827 562 A HN 0.871 nan 8.150 nan 0.000 0.450 563 W N -1.334 119.993 121.300 0.046 0.000 2.465 563 W HA 0.200 4.858 4.660 -0.003 0.000 0.268 563 W C 1.533 178.079 176.519 0.046 0.000 1.242 563 W CA 1.215 58.587 57.345 0.046 0.000 1.248 563 W CB -0.590 28.903 29.460 0.055 0.000 1.118 563 W HN 0.421 nan 8.180 nan 0.000 0.587 564 A N 1.602 123.993 122.820 -0.714 0.000 2.192 564 A HA 0.035 4.353 4.320 -0.003 0.000 0.208 564 A C 2.044 179.421 177.584 -0.345 0.000 1.220 564 A CA 0.664 52.203 52.037 -0.829 0.000 0.900 564 A CB -0.302 17.726 19.000 -1.620 0.000 0.937 564 A HN 0.229 nan 8.150 nan 0.000 0.487 565 K N 0.562 120.809 120.400 -0.256 0.000 2.107 565 K HA -0.189 4.129 4.320 -0.003 0.000 0.211 565 K C 0.279 176.838 176.600 -0.069 0.000 1.049 565 K CA 1.978 58.183 56.287 -0.138 0.000 0.927 565 K CB -0.319 32.125 32.500 -0.093 0.000 0.714 565 K HN 0.250 nan 8.250 nan 0.000 0.452 566 D N 0.400 120.779 120.400 -0.035 0.000 2.368 566 D HA 0.153 4.791 4.640 -0.003 0.000 0.218 566 D C -0.042 176.282 176.300 0.040 0.000 1.112 566 D CA -0.007 53.995 54.000 0.003 0.000 0.834 566 D CB 0.184 40.990 40.800 0.010 0.000 0.953 566 D HN 0.171 nan 8.370 nan 0.000 0.505 567 L N 1.112 122.376 121.223 0.067 0.000 2.397 567 L HA 0.213 4.551 4.340 -0.003 0.000 0.271 567 L C 0.630 177.609 176.870 0.182 0.000 1.148 567 L CA -0.039 54.910 54.840 0.182 0.000 0.825 567 L CB 0.644 42.884 42.059 0.302 0.000 1.117 567 L HN -0.396 nan 8.230 nan 0.000 0.456 568 K N 2.759 123.291 120.400 0.220 0.000 2.324 568 K HA 0.219 4.538 4.320 -0.003 0.000 0.253 568 K C 0.453 177.215 176.600 0.271 0.000 0.932 568 K CA -0.891 55.497 56.287 0.167 0.000 0.799 568 K CB 2.465 35.010 32.500 0.076 0.000 1.154 568 K HN 0.346 nan 8.250 nan 0.000 0.425 569 L N 2.926 124.276 121.223 0.212 0.000 2.151 569 L HA -0.274 4.064 4.340 -0.003 0.000 0.215 569 L C 1.802 178.801 176.870 0.215 0.000 1.084 569 L CA 2.333 57.306 54.840 0.223 0.000 0.764 569 L CB -0.434 41.681 42.059 0.093 0.000 0.891 569 L HN 0.873 nan 8.230 nan 0.000 0.435 570 A N -1.756 121.131 122.820 0.113 0.000 2.119 570 A HA -0.099 4.220 4.320 -0.003 0.000 0.216 570 A C 1.684 179.261 177.584 -0.012 0.000 1.152 570 A CA 1.175 53.242 52.037 0.050 0.000 0.708 570 A CB -0.496 18.516 19.000 0.020 0.000 0.805 570 A HN 0.487 nan 8.150 nan 0.000 0.460 571 D N -1.061 119.285 120.400 -0.090 0.000 2.363 571 D HA 0.138 4.776 4.640 -0.003 0.000 0.226 571 D C -0.579 175.330 176.300 -0.653 0.000 1.020 571 D CA 0.609 54.378 54.000 -0.385 0.000 0.892 571 D CB -0.059 40.407 40.800 -0.557 0.000 0.900 571 D HN 0.406 nan 8.370 nan 0.000 0.531 572 F N 0.004 119.996 119.950 0.070 0.000 2.563 572 F HA 0.629 5.154 4.527 -0.003 0.000 0.316 572 F C 0.213 176.045 175.800 0.053 0.000 1.076 572 F CA -1.226 56.825 58.000 0.085 0.000 0.921 572 F CB 1.764 40.858 39.000 0.158 0.000 1.209 572 F HN -0.291 nan 8.300 nan 0.000 0.462 573 A N 2.421 125.379 122.820 0.230 0.000 2.479 573 A HA 0.918 5.237 4.320 -0.003 0.000 0.296 573 A C -1.609 176.049 177.584 0.124 0.000 1.121 573 A CA -0.765 51.353 52.037 0.134 0.000 0.743 573 A CB 1.487 20.536 19.000 0.083 0.000 1.323 573 A HN 0.732 nan 8.150 nan 0.000 0.415 574 L N 0.712 121.987 121.223 0.086 0.000 2.331 574 L HA 0.463 4.802 4.340 -0.003 0.000 0.275 574 L C -1.094 175.821 176.870 0.076 0.000 1.022 574 L CA -0.989 53.895 54.840 0.072 0.000 0.812 574 L CB 1.429 43.517 42.059 0.048 0.000 1.257 574 L HN 0.478 nan 8.230 nan 0.000 0.435 575 L N 2.138 123.419 121.223 0.097 0.000 2.265 575 L HA 0.324 4.663 4.340 -0.003 0.000 0.288 575 L C -0.234 176.662 176.870 0.043 0.000 1.058 575 L CA -0.018 54.900 54.840 0.131 0.000 0.809 575 L CB 0.894 43.120 42.059 0.278 0.000 1.179 575 L HN 0.641 nan 8.230 nan 0.000 0.429 576 c N 3.462 122.073 118.600 0.019 0.000 2.398 576 c HA 0.312 4.880 4.570 -0.003 0.000 0.364 576 c C 2.131 176.151 174.090 -0.118 0.000 1.219 576 c CA -1.036 55.247 56.329 -0.077 0.000 2.312 576 c CB 0.752 43.225 42.510 -0.061 0.000 2.428 576 c HN 0.790 nan 8.230 nan 0.000 0.564 577 L N 1.418 122.487 121.223 -0.258 0.000 2.362 577 L HA -0.100 4.238 4.340 -0.003 0.000 0.219 577 L C 1.739 178.565 176.870 -0.073 0.000 1.134 577 L CA 1.290 55.938 54.840 -0.320 0.000 0.807 577 L CB -0.408 41.435 42.059 -0.360 0.000 0.927 577 L HN 0.825 nan 8.230 nan 0.000 0.447 578 D N -0.959 119.416 120.400 -0.042 0.000 2.319 578 D HA 0.060 4.699 4.640 -0.003 0.000 0.230 578 D C 1.447 177.777 176.300 0.049 0.000 1.094 578 D CA 0.631 54.635 54.000 0.006 0.000 0.856 578 D CB 0.124 40.914 40.800 -0.016 0.000 0.915 578 D HN 0.195 nan 8.370 nan 0.000 0.517 579 G N -0.349 108.508 108.800 0.095 0.000 2.205 579 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.261 579 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.261 579 G C 0.406 175.357 174.900 0.085 0.000 0.980 579 G CA 0.354 45.528 45.100 0.123 0.000 0.632 579 G HN 0.445 nan 8.290 nan 0.000 0.533 580 K N 0.635 121.068 120.400 0.054 0.000 2.120 580 K HA 0.705 5.023 4.320 -0.003 0.000 0.245 580 K C 0.959 177.587 176.600 0.048 0.000 1.024 580 K CA -0.142 56.169 56.287 0.040 0.000 0.906 580 K CB 0.353 32.863 32.500 0.018 0.000 1.051 580 K HN 0.490 nan 8.250 nan 0.000 0.491 581 R N 1.258 121.783 120.500 0.042 0.000 2.686 581 R HA 0.528 4.866 4.340 -0.003 0.000 0.286 581 R C -0.628 175.691 176.300 0.032 0.000 0.969 581 R CA -1.017 55.110 56.100 0.045 0.000 0.898 581 R CB 1.861 32.193 30.300 0.053 0.000 1.183 581 R HN 0.397 nan 8.270 nan 0.000 0.456 582 K N 1.435 121.855 120.400 0.034 0.000 2.480 582 K HA 0.486 4.805 4.320 -0.003 0.000 0.258 582 K C -2.722 173.900 176.600 0.036 0.000 0.990 582 K CA -2.202 54.101 56.287 0.027 0.000 0.857 582 K CB 2.331 34.841 32.500 0.017 0.000 1.384 582 K HN 0.283 nan 8.250 nan 0.000 0.446 583 P HA -0.025 nan 4.420 nan 0.000 0.269 583 P C 0.734 178.055 177.300 0.035 0.000 1.215 583 P CA -0.284 62.839 63.100 0.038 0.000 0.780 583 P CB 0.549 32.266 31.700 0.027 0.000 0.898 584 V N 1.402 121.341 119.914 0.041 0.000 2.392 584 V HA -0.262 3.856 4.120 -0.003 0.000 0.249 584 V C 2.309 178.400 176.094 -0.005 0.000 1.059 584 V CA 2.784 65.093 62.300 0.015 0.000 1.051 584 V CB -1.927 29.897 31.823 0.002 0.000 0.658 584 V HN 0.770 nan 8.190 nan 0.000 0.455 585 T N -1.981 112.573 114.554 -0.001 0.000 3.025 585 T HA -0.152 4.196 4.350 -0.003 0.000 0.270 585 T C 1.125 175.824 174.700 -0.002 0.000 1.126 585 T CA 1.332 63.427 62.100 -0.008 0.000 1.105 585 T CB -0.345 68.520 68.868 -0.005 0.000 0.884 585 T HN 0.634 nan 8.240 nan 0.000 0.522 586 E N 0.187 120.392 120.200 0.008 0.000 2.496 586 E HA 0.511 4.859 4.350 -0.003 0.000 0.202 586 E C 1.784 178.402 176.600 0.029 0.000 1.021 586 E CA -0.077 56.332 56.400 0.014 0.000 1.015 586 E CB 0.204 29.912 29.700 0.013 0.000 1.102 586 E HN 0.605 nan 8.360 nan 0.000 0.452 587 A N 0.849 123.686 122.820 0.029 0.000 2.024 587 A HA -0.227 4.091 4.320 -0.003 0.000 0.220 587 A C 2.098 179.774 177.584 0.153 0.000 1.164 587 A CA 1.276 53.349 52.037 0.061 0.000 0.643 587 A CB -0.197 18.811 19.000 0.015 0.000 0.806 587 A HN 0.110 nan 8.150 nan 0.000 0.451 588 R N 0.399 120.957 120.500 0.097 0.000 2.127 588 R HA -0.104 4.234 4.340 -0.003 0.000 0.238 588 R C 1.947 178.368 176.300 0.202 0.000 1.134 588 R CA 1.742 57.920 56.100 0.129 0.000 0.975 588 R CB -0.187 30.139 30.300 0.043 0.000 0.865 588 R HN 0.656 nan 8.270 nan 0.000 0.447 589 S N -2.937 112.819 115.700 0.093 0.000 2.554 589 S HA 0.128 4.597 4.470 -0.003 0.000 0.226 589 S C 0.310 174.862 174.600 -0.080 0.000 0.980 589 S CA -0.490 57.711 58.200 0.000 0.000 0.939 589 S CB 0.374 63.569 63.200 -0.008 0.000 0.832 589 S HN 0.254 nan 8.310 nan 0.000 0.486 590 c N 4.250 122.827 118.600 -0.038 0.000 3.517 590 c HA 0.521 5.089 4.570 -0.003 0.000 0.202 590 c C -0.565 173.503 174.090 -0.037 0.000 1.370 590 c CA -0.491 55.788 56.329 -0.084 0.000 1.308 590 c CB -1.097 41.398 42.510 -0.025 0.000 1.840 590 c HN 0.748 nan 8.230 nan 0.000 0.525 591 H N 1.037 120.060 119.070 -0.077 0.000 2.928 591 H HA 0.444 4.998 4.556 -0.004 0.000 0.371 591 H C -0.044 175.205 175.328 -0.133 0.000 1.186 591 H CA -0.860 55.138 56.048 -0.085 0.000 1.134 591 H CB 0.922 30.642 29.762 -0.070 0.000 1.824 591 H HN 0.285 nan 8.280 nan 0.000 0.554 592 L N 0.398 121.615 121.223 -0.010 0.000 2.162 592 L HA 0.324 4.663 4.340 -0.003 0.000 0.205 592 L C 0.967 177.816 176.870 -0.035 0.000 1.086 592 L CA 1.224 55.981 54.840 -0.137 0.000 0.778 592 L CB -0.096 41.874 42.059 -0.147 0.000 0.928 592 L HN 0.809 nan 8.230 nan 0.000 0.446 593 A N -0.972 121.910 122.820 0.104 0.000 2.522 593 A HA 0.553 4.871 4.320 -0.003 0.000 0.291 593 A C -1.239 176.317 177.584 -0.046 0.000 1.039 593 A CA -0.709 51.369 52.037 0.068 0.000 0.643 593 A CB 0.886 19.866 19.000 -0.033 0.000 1.310 593 A HN -0.087 nan 8.150 nan 0.000 0.436 594 M N 1.132 120.649 119.600 -0.138 0.000 2.188 594 M HA 0.558 5.036 4.480 -0.003 0.000 0.357 594 M C 0.294 176.370 176.300 -0.375 0.000 1.204 594 M CA -0.185 54.952 55.300 -0.273 0.000 1.095 594 M CB 1.070 33.540 32.600 -0.217 0.000 1.604 594 M HN 1.016 nan 8.290 nan 0.000 0.464 595 A N 5.990 128.462 122.820 -0.580 0.000 2.305 595 A HA 0.817 5.135 4.320 -0.003 0.000 0.322 595 A C -2.433 174.782 177.584 -0.614 0.000 1.187 595 A CA -1.557 50.018 52.037 -0.770 0.000 0.825 595 A CB 0.341 18.599 19.000 -1.238 0.000 1.164 595 A HN 0.477 nan 8.150 nan 0.000 0.498 596 P HA 0.088 nan 4.420 nan 0.000 0.271 596 P C -0.612 176.826 177.300 0.230 0.000 1.216 596 P CA -0.266 62.732 63.100 -0.170 0.000 0.771 596 P CB 0.338 31.879 31.700 -0.266 0.000 0.864 597 N N 1.206 120.138 118.700 0.388 0.000 2.292 597 N HA -0.068 4.671 4.740 -0.003 0.000 0.242 597 N C 0.507 176.477 175.510 0.767 0.000 1.243 597 N CA 0.517 53.974 53.050 0.677 0.000 0.851 597 N CB -0.413 38.318 38.487 0.406 0.000 1.093 597 N HN 0.446 nan 8.380 nan 0.000 0.450 598 H N -0.036 119.369 119.070 0.558 0.000 2.948 598 H HA 0.305 4.859 4.556 -0.003 0.000 0.351 598 H C -0.172 175.355 175.328 0.332 0.000 1.079 598 H CA -0.206 56.104 56.048 0.436 0.000 1.407 598 H CB 0.550 30.549 29.762 0.395 0.000 1.373 598 H HN 0.570 nan 8.280 nan 0.000 0.605 599 A N 2.528 125.549 122.820 0.336 0.000 2.475 599 A HA 0.368 4.686 4.320 -0.003 0.000 0.301 599 A C -0.534 177.139 177.584 0.149 0.000 1.059 599 A CA -0.737 51.378 52.037 0.130 0.000 0.710 599 A CB 1.542 20.406 19.000 -0.227 0.000 1.288 599 A HN 0.531 nan 8.150 nan 0.000 0.408 600 V N 2.928 122.942 119.914 0.166 0.000 2.530 600 V HA 0.651 4.769 4.120 -0.003 0.000 0.282 600 V C 0.153 176.265 176.094 0.031 0.000 1.048 600 V CA 0.197 62.591 62.300 0.158 0.000 0.997 600 V CB 0.647 32.676 31.823 0.343 0.000 0.987 600 V HN 1.607 nan 8.190 nan 0.000 0.477 601 V N 3.673 123.570 119.914 -0.028 0.000 2.994 601 V HA 1.007 5.125 4.120 -0.003 0.000 0.318 601 V C -0.134 175.908 176.094 -0.087 0.000 1.085 601 V CA 0.174 62.443 62.300 -0.052 0.000 0.998 601 V CB 1.607 33.402 31.823 -0.047 0.000 1.063 601 V HN 1.308 nan 8.190 nan 0.000 0.447 602 S N 0.512 116.175 115.700 -0.063 0.000 2.661 602 S HA 0.548 5.016 4.470 -0.003 0.000 0.268 602 S C -0.825 173.749 174.600 -0.043 0.000 1.162 602 S CA -1.008 57.152 58.200 -0.067 0.000 0.817 602 S CB 1.757 64.931 63.200 -0.044 0.000 1.141 602 S HN 0.958 nan 8.310 nan 0.000 0.477 603 R N 0.924 121.402 120.500 -0.036 0.000 2.641 603 R HA 0.286 4.624 4.340 -0.003 0.000 0.269 603 R C 1.324 177.620 176.300 -0.007 0.000 1.074 603 R CA -0.160 55.928 56.100 -0.020 0.000 1.133 603 R CB 0.163 30.454 30.300 -0.015 0.000 1.029 603 R HN 0.658 nan 8.270 nan 0.000 0.488 604 M N 1.441 121.040 119.600 -0.001 0.000 2.195 604 M HA -0.243 4.235 4.480 -0.003 0.000 0.260 604 M C 1.205 177.511 176.300 0.009 0.000 1.066 604 M CA 2.150 57.454 55.300 0.007 0.000 1.089 604 M CB -0.354 32.252 32.600 0.010 0.000 1.377 604 M HN 0.677 nan 8.290 nan 0.000 0.411 605 D N -1.014 119.391 120.400 0.007 0.000 2.371 605 D HA -0.152 4.486 4.640 -0.003 0.000 0.221 605 D C 1.665 177.971 176.300 0.009 0.000 0.986 605 D CA 0.878 54.883 54.000 0.008 0.000 0.899 605 D CB 0.001 40.806 40.800 0.008 0.000 0.902 605 D HN 0.150 nan 8.370 nan 0.000 0.530 606 K N -0.342 120.064 120.400 0.009 0.000 2.402 606 K HA 0.216 4.534 4.320 -0.003 0.000 0.203 606 K C 1.347 177.962 176.600 0.026 0.000 1.077 606 K CA 0.006 56.301 56.287 0.015 0.000 1.051 606 K CB 0.468 32.973 32.500 0.007 0.000 0.907 606 K HN 0.001 nan 8.250 nan 0.000 0.554 607 V N 1.619 121.547 119.914 0.023 0.000 2.231 607 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 607 V C 1.900 178.018 176.094 0.040 0.000 1.054 607 V CA 2.019 64.337 62.300 0.030 0.000 1.015 607 V CB -0.292 31.545 31.823 0.023 0.000 0.638 607 V HN 0.355 nan 8.190 nan 0.000 0.444 608 E N -0.081 120.139 120.200 0.033 0.000 2.072 608 E HA -0.217 4.131 4.350 -0.003 0.000 0.191 608 E C 2.319 178.944 176.600 0.042 0.000 0.985 608 E CA 1.169 57.590 56.400 0.034 0.000 0.801 608 E CB -0.388 29.327 29.700 0.024 0.000 0.750 608 E HN 0.402 nan 8.360 nan 0.000 0.452 609 R N 1.392 121.915 120.500 0.039 0.000 2.070 609 R HA -0.108 4.230 4.340 -0.003 0.000 0.233 609 R C 2.329 178.673 176.300 0.073 0.000 1.137 609 R CA 0.870 56.995 56.100 0.043 0.000 0.945 609 R CB -1.071 29.247 30.300 0.030 0.000 0.845 609 R HN 0.174 nan 8.270 nan 0.000 0.430 610 L N 1.099 122.374 121.223 0.086 0.000 2.021 610 L HA -0.206 4.132 4.340 -0.003 0.000 0.215 610 L C 1.934 178.901 176.870 0.162 0.000 1.074 610 L CA 2.081 57.004 54.840 0.138 0.000 0.760 610 L CB -0.644 41.491 42.059 0.127 0.000 0.889 610 L HN 0.184 nan 8.230 nan 0.000 0.433 611 K N -1.100 119.371 120.400 0.119 0.000 2.032 611 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 611 K C 2.131 178.799 176.600 0.114 0.000 1.048 611 K CA 1.990 58.344 56.287 0.112 0.000 0.927 611 K CB -0.168 32.376 32.500 0.073 0.000 0.712 611 K HN 0.496 nan 8.250 nan 0.000 0.441 612 Q N -0.248 119.608 119.800 0.094 0.000 2.050 612 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 612 Q C 2.103 178.181 176.000 0.129 0.000 0.980 612 Q CA 1.671 57.526 55.803 0.088 0.000 0.840 612 Q CB -0.086 28.681 28.738 0.049 0.000 0.898 612 Q HN 0.101 nan 8.270 nan 0.000 0.424 613 V N 1.011 121.009 119.914 0.140 0.000 2.295 613 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 613 V C 2.179 178.439 176.094 0.277 0.000 1.049 613 V CA 1.582 63.997 62.300 0.191 0.000 1.024 613 V CB -0.479 31.441 31.823 0.161 0.000 0.648 613 V HN 0.360 nan 8.190 nan 0.000 0.447 614 L N -0.904 120.486 121.223 0.278 0.000 2.093 614 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 614 L C 2.343 179.336 176.870 0.205 0.000 1.085 614 L CA 1.332 56.354 54.840 0.304 0.000 0.755 614 L CB -0.378 41.885 42.059 0.340 0.000 0.904 614 L HN 0.325 nan 8.230 nan 0.000 0.435 615 L N -1.306 120.017 121.223 0.168 0.000 2.072 615 L HA -0.225 4.113 4.340 -0.003 0.000 0.205 615 L C 2.725 179.655 176.870 0.100 0.000 1.079 615 L CA 1.039 55.947 54.840 0.113 0.000 0.752 615 L CB -0.831 41.285 42.059 0.094 0.000 0.906 615 L HN 0.387 nan 8.230 nan 0.000 0.436 616 H N 0.234 119.334 119.070 0.050 0.000 2.293 616 H HA -0.168 4.386 4.556 -0.003 0.000 0.300 616 H C 2.131 177.462 175.328 0.005 0.000 1.082 616 H CA 1.594 57.654 56.048 0.021 0.000 1.308 616 H CB 0.233 30.016 29.762 0.034 0.000 1.375 616 H HN 0.295 nan 8.280 nan 0.000 0.495 617 Q N 0.497 120.357 119.800 0.100 0.000 2.135 617 Q HA -0.202 4.136 4.340 -0.003 0.000 0.204 617 Q C 2.457 178.407 176.000 -0.083 0.000 0.981 617 Q CA 1.964 57.834 55.803 0.111 0.000 0.856 617 Q CB -0.366 28.695 28.738 0.538 0.000 0.902 617 Q HN 0.814 nan 8.270 nan 0.000 0.425 618 Q N -0.899 118.852 119.800 -0.081 0.000 2.245 618 Q HA 0.098 4.436 4.340 -0.003 0.000 0.201 618 Q C 1.862 177.747 176.000 -0.192 0.000 0.955 618 Q CA 1.036 56.740 55.803 -0.165 0.000 0.870 618 Q CB -0.203 28.508 28.738 -0.044 0.000 0.945 618 Q HN 0.205 nan 8.270 nan 0.000 0.461 619 A N 1.632 124.331 122.820 -0.201 0.000 1.972 619 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 619 A C 1.906 179.291 177.584 -0.330 0.000 1.169 619 A CA 1.546 53.453 52.037 -0.216 0.000 0.635 619 A CB -0.193 18.695 19.000 -0.186 0.000 0.810 619 A HN 0.358 nan 8.150 nan 0.000 0.446 620 K N -1.867 118.203 120.400 -0.551 0.000 2.128 620 K HA 0.116 4.434 4.320 -0.003 0.000 0.202 620 K C 0.337 176.451 176.600 -0.810 0.000 1.050 620 K CA 1.085 56.877 56.287 -0.825 0.000 0.966 620 K CB 0.029 31.727 32.500 -1.336 0.000 0.759 620 K HN 0.509 nan 8.250 nan 0.000 0.454 621 F N 0.136 119.974 119.950 -0.187 0.000 2.683 621 F HA 0.306 4.832 4.527 -0.003 0.000 0.306 621 F C 1.108 176.631 175.800 -0.462 0.000 1.102 621 F CA -0.901 56.939 58.000 -0.266 0.000 1.244 621 F CB 0.024 38.907 39.000 -0.194 0.000 1.029 621 F HN -0.100 nan 8.300 nan 0.000 0.545 622 G N 0.267 108.893 108.800 -0.291 0.000 2.516 622 G HA2 0.145 4.103 3.960 -0.003 0.000 0.276 622 G HA3 0.145 4.103 3.960 -0.003 0.000 0.276 622 G C 1.151 175.991 174.900 -0.099 0.000 1.390 622 G CA -0.434 44.498 45.100 -0.281 0.000 1.050 622 G HN 0.061 nan 8.290 nan 0.000 0.519 623 R N -0.736 119.807 120.500 0.073 0.000 2.080 623 R HA -0.095 4.244 4.340 -0.003 0.000 0.236 623 R C 1.093 177.388 176.300 -0.009 0.000 1.137 623 R CA 1.546 57.674 56.100 0.047 0.000 0.943 623 R CB -0.242 30.098 30.300 0.068 0.000 0.846 623 R HN 0.429 nan 8.270 nan 0.000 0.431 624 N N 0.193 118.884 118.700 -0.015 0.000 2.451 624 N HA 0.108 4.847 4.740 -0.003 0.000 0.264 624 N C -0.742 174.732 175.510 -0.059 0.000 1.167 624 N CA -0.140 52.891 53.050 -0.033 0.000 0.898 624 N CB 0.854 39.326 38.487 -0.026 0.000 1.176 624 N HN 0.176 nan 8.380 nan 0.000 0.507 625 G N -1.074 107.678 108.800 -0.080 0.000 2.444 625 G HA2 0.152 4.110 3.960 -0.003 0.000 0.268 625 G HA3 0.152 4.110 3.960 -0.003 0.000 0.268 625 G C 1.107 175.943 174.900 -0.108 0.000 1.203 625 G CA -0.276 44.748 45.100 -0.127 0.000 0.835 625 G HN 0.307 nan 8.290 nan 0.000 0.543 626 S N 0.727 116.341 115.700 -0.143 0.000 2.370 626 S HA -0.147 4.321 4.470 -0.003 0.000 0.226 626 S C 1.048 175.611 174.600 -0.061 0.000 1.033 626 S CA 1.771 59.908 58.200 -0.105 0.000 1.011 626 S CB -0.032 63.090 63.200 -0.129 0.000 0.852 626 S HN 0.446 nan 8.310 nan 0.000 0.457 627 D N 0.288 120.654 120.400 -0.057 0.000 2.424 627 D HA 0.288 4.926 4.640 -0.003 0.000 0.220 627 D C -0.303 176.090 176.300 0.155 0.000 1.150 627 D CA -0.114 53.940 54.000 0.090 0.000 0.831 627 D CB 0.250 41.183 40.800 0.222 0.000 0.981 627 D HN 0.415 nan 8.370 nan 0.000 0.500 628 c N 1.834 120.469 118.600 0.058 0.000 2.369 628 c HA 0.523 5.091 4.570 -0.003 0.000 0.322 628 c C -1.851 172.231 174.090 -0.013 0.000 1.258 628 c CA -1.773 54.565 56.329 0.016 0.000 1.487 628 c CB 1.185 43.671 42.510 -0.041 0.000 2.165 628 c HN 0.025 nan 8.230 nan 0.000 0.483 629 P HA 0.163 nan 4.420 nan 0.000 0.261 629 P C 0.777 178.084 177.300 0.011 0.000 1.352 629 P CA 0.503 63.593 63.100 -0.017 0.000 0.891 629 P CB 0.091 31.775 31.700 -0.026 0.000 1.383 630 D N 0.707 121.127 120.400 0.032 0.000 2.097 630 D HA -0.136 4.502 4.640 -0.003 0.000 0.195 630 D C 1.499 177.838 176.300 0.065 0.000 0.989 630 D CA 1.376 55.401 54.000 0.042 0.000 0.827 630 D CB 0.362 41.188 40.800 0.043 0.000 0.966 630 D HN 0.296 nan 8.370 nan 0.000 0.456 631 K N -1.686 118.779 120.400 0.109 0.000 2.325 631 K HA 0.146 4.464 4.320 -0.003 0.000 0.203 631 K C -0.112 176.595 176.600 0.178 0.000 1.128 631 K CA -0.086 56.282 56.287 0.135 0.000 0.931 631 K CB 1.512 34.123 32.500 0.185 0.000 1.125 631 K HN -0.058 nan 8.250 nan 0.000 0.487 632 F N 0.097 120.028 119.950 -0.032 0.000 2.669 632 F HA 0.275 4.801 4.527 -0.003 0.000 0.315 632 F C -2.007 173.728 175.800 -0.108 0.000 1.109 632 F CA -1.230 56.672 58.000 -0.164 0.000 1.028 632 F CB 1.072 39.808 39.000 -0.440 0.000 1.287 632 F HN -0.128 nan 8.300 nan 0.000 0.452 633 c N 7.027 125.073 118.600 -0.923 0.000 2.319 633 c HA 0.396 4.964 4.570 -0.003 0.000 0.323 633 c C 1.587 174.920 174.090 -1.262 0.000 1.277 633 c CA -0.699 55.163 56.329 -0.778 0.000 1.517 633 c CB 0.674 42.937 42.510 -0.412 0.000 2.206 633 c HN 1.039 nan 8.230 nan 0.000 0.486 634 L N 1.468 122.017 121.223 -1.123 0.000 2.046 634 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 634 L C 1.003 177.445 176.870 -0.714 0.000 1.077 634 L CA 1.919 56.080 54.840 -1.133 0.000 0.747 634 L CB -0.101 41.082 42.059 -1.460 0.000 0.896 634 L HN 0.678 nan 8.230 nan 0.000 0.432 635 F N -0.608 119.134 119.950 -0.346 0.000 2.798 635 F HA 0.335 4.860 4.527 -0.002 0.000 0.291 635 F C 0.272 175.992 175.800 -0.133 0.000 1.174 635 F CA -0.400 57.486 58.000 -0.190 0.000 1.392 635 F CB -0.326 38.558 39.000 -0.193 0.000 0.966 635 F HN 0.047 nan 8.300 nan 0.000 0.509 636 Q N 0.356 120.119 119.800 -0.062 0.000 2.331 636 Q HA 0.595 4.934 4.340 -0.003 0.000 0.272 636 Q C 0.009 175.979 176.000 -0.051 0.000 1.062 636 Q CA -0.361 55.404 55.803 -0.063 0.000 0.806 636 Q CB 1.988 30.643 28.738 -0.138 0.000 1.312 636 Q HN 0.126 nan 8.270 nan 0.000 0.431 637 S N 1.415 117.121 115.700 0.009 0.000 2.952 637 S HA 0.170 4.638 4.470 -0.003 0.000 0.238 637 S C -0.750 173.883 174.600 0.054 0.000 0.780 637 S CA -0.382 57.840 58.200 0.037 0.000 1.150 637 S CB -0.184 63.061 63.200 0.074 0.000 1.320 637 S HN 0.771 nan 8.310 nan 0.000 0.540 638 E N 2.431 122.653 120.200 0.036 0.000 2.291 638 E HA -0.218 4.130 4.350 -0.003 0.000 0.181 638 E C 0.554 177.198 176.600 0.073 0.000 1.480 638 E CA 0.778 57.204 56.400 0.042 0.000 0.674 638 E CB -1.954 27.771 29.700 0.042 0.000 1.108 638 E HN 1.357 nan 8.360 nan 0.000 0.357 639 T N -3.027 111.569 114.554 0.070 0.000 6.500 639 T HA -0.352 3.997 4.350 -0.003 0.000 0.302 639 T C 0.711 175.500 174.700 0.148 0.000 1.706 639 T CA 2.034 64.194 62.100 0.100 0.000 2.745 639 T CB -0.999 67.936 68.868 0.112 0.000 2.168 639 T HN 0.515 nan 8.240 nan 0.000 1.110 640 K N 1.073 121.557 120.400 0.139 0.000 2.393 640 K HA 0.130 4.448 4.320 -0.003 0.000 0.193 640 K C 0.668 177.368 176.600 0.166 0.000 1.026 640 K CA 0.265 56.648 56.287 0.161 0.000 1.064 640 K CB 0.017 32.606 32.500 0.148 0.000 0.833 640 K HN 0.542 nan 8.250 nan 0.000 0.521 641 N N 1.470 120.261 118.700 0.153 0.000 2.714 641 N HA -0.177 4.562 4.740 -0.003 0.000 0.253 641 N C -1.125 174.499 175.510 0.191 0.000 1.024 641 N CA 0.577 53.732 53.050 0.174 0.000 0.726 641 N CB -0.972 37.632 38.487 0.195 0.000 0.908 641 N HN 0.053 nan 8.380 nan 0.000 0.542 642 L N 0.969 122.294 121.223 0.170 0.000 2.281 642 L HA 0.302 4.640 4.340 -0.003 0.000 0.285 642 L C 1.820 178.772 176.870 0.137 0.000 1.074 642 L CA 0.238 55.171 54.840 0.154 0.000 0.817 642 L CB 0.159 42.297 42.059 0.133 0.000 1.168 642 L HN 0.409 nan 8.230 nan 0.000 0.434 643 L N 1.674 122.949 121.223 0.086 0.000 3.417 643 L HA -0.348 3.990 4.340 -0.003 0.000 0.368 643 L C -0.260 176.378 176.870 -0.386 0.000 0.810 643 L CA 1.405 56.177 54.840 -0.113 0.000 3.108 643 L CB -1.234 40.694 42.059 -0.218 0.000 0.687 643 L HN 0.389 nan 8.230 nan 0.000 0.756 644 F N -0.725 119.374 119.950 0.248 0.000 2.620 644 F HA 0.478 5.003 4.527 -0.003 0.000 0.320 644 F C 0.632 176.544 175.800 0.186 0.000 1.069 644 F CA -1.040 57.111 58.000 0.253 0.000 0.953 644 F CB 0.611 39.788 39.000 0.294 0.000 1.322 644 F HN -0.162 nan 8.300 nan 0.000 0.479 645 N N 1.376 120.274 118.700 0.330 0.000 2.492 645 N HA -0.005 4.733 4.740 -0.003 0.000 0.260 645 N C 0.336 175.924 175.510 0.131 0.000 1.215 645 N CA 0.245 53.387 53.050 0.154 0.000 0.923 645 N CB 0.788 39.279 38.487 0.006 0.000 1.092 645 N HN 0.599 nan 8.380 nan 0.000 0.448 646 D N 0.325 120.773 120.400 0.079 0.000 2.264 646 D HA -0.126 4.512 4.640 -0.003 0.000 0.208 646 D C 1.174 177.484 176.300 0.018 0.000 0.966 646 D CA 0.895 54.936 54.000 0.068 0.000 0.864 646 D CB 0.011 40.838 40.800 0.045 0.000 0.933 646 D HN 0.603 nan 8.370 nan 0.000 0.499 647 N N 0.594 119.274 118.700 -0.034 0.000 2.370 647 N HA -0.071 4.668 4.740 -0.003 0.000 0.198 647 N C -0.279 175.243 175.510 0.021 0.000 1.156 647 N CA 0.091 53.114 53.050 -0.044 0.000 0.839 647 N CB -0.309 38.100 38.487 -0.130 0.000 0.989 647 N HN -0.228 nan 8.380 nan 0.000 0.468 648 T N 1.182 115.697 114.554 -0.064 0.000 2.817 648 T HA -0.018 4.330 4.350 -0.003 0.000 0.295 648 T C 1.021 175.446 174.700 -0.459 0.000 0.958 648 T CA -0.053 61.837 62.100 -0.349 0.000 1.157 648 T CB 1.716 70.092 68.868 -0.820 0.000 0.898 648 T HN 0.300 nan 8.240 nan 0.000 0.536 649 E N 1.140 121.139 120.200 -0.335 0.000 2.086 649 E HA 0.028 4.377 4.350 -0.003 0.000 0.190 649 E C 0.741 177.210 176.600 -0.219 0.000 0.975 649 E CA 0.504 56.782 56.400 -0.203 0.000 0.813 649 E CB 0.330 29.959 29.700 -0.117 0.000 0.768 649 E HN 0.873 nan 8.360 nan 0.000 0.457 650 c N -1.924 116.474 118.600 -0.337 0.000 3.275 650 c HA 0.519 5.087 4.570 -0.003 0.000 0.340 650 c C -1.082 172.839 174.090 -0.282 0.000 1.366 650 c CA -1.422 54.777 56.329 -0.218 0.000 1.227 650 c CB 0.060 42.531 42.510 -0.065 0.000 1.512 650 c HN 0.112 nan 8.230 nan 0.000 0.461 651 L N 2.522 123.674 121.223 -0.118 0.000 2.281 651 L HA 0.645 4.983 4.340 -0.003 0.000 0.285 651 L C 0.775 177.627 176.870 -0.029 0.000 1.074 651 L CA 0.268 55.073 54.840 -0.058 0.000 0.817 651 L CB 0.830 42.922 42.059 0.056 0.000 1.168 651 L HN 1.026 nan 8.230 nan 0.000 0.434 652 A N 4.782 127.576 122.820 -0.043 0.000 2.322 652 A HA 0.760 5.079 4.320 -0.003 0.000 0.327 652 A C -0.280 177.274 177.584 -0.049 0.000 1.134 652 A CA -0.800 51.213 52.037 -0.039 0.000 0.831 652 A CB 1.091 20.067 19.000 -0.040 0.000 1.288 652 A HN 0.710 nan 8.150 nan 0.000 0.472 653 R N -0.133 120.298 120.500 -0.114 0.000 2.560 653 R HA 0.394 4.732 4.340 -0.003 0.000 0.270 653 R C 0.169 176.277 176.300 -0.319 0.000 1.074 653 R CA -0.426 55.558 56.100 -0.194 0.000 1.140 653 R CB 0.524 30.689 30.300 -0.226 0.000 1.073 653 R HN 0.670 nan 8.270 nan 0.000 0.527 654 L N 0.737 121.829 121.223 -0.219 0.000 2.554 654 L HA 0.119 4.457 4.340 -0.003 0.000 0.225 654 L C -0.179 176.698 176.870 0.011 0.000 1.104 654 L CA 0.147 54.954 54.840 -0.055 0.000 0.866 654 L CB -0.252 41.828 42.059 0.036 0.000 1.047 654 L HN 0.796 nan 8.230 nan 0.000 0.468 655 H N -0.090 119.021 119.070 0.069 0.000 2.756 655 H HA -0.158 4.397 4.556 -0.001 0.000 0.315 655 H C 1.338 176.701 175.328 0.058 0.000 1.210 655 H CA 0.219 56.300 56.048 0.055 0.000 1.150 655 H CB -1.532 28.259 29.762 0.049 0.000 1.463 655 H HN 0.534 nan 8.280 nan 0.000 0.427 656 G N -0.240 108.635 108.800 0.125 0.000 2.225 656 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.254 656 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.254 656 G C 0.496 175.457 174.900 0.101 0.000 0.988 656 G CA 0.239 45.398 45.100 0.099 0.000 0.625 656 G HN 0.471 nan 8.290 nan 0.000 0.527 657 K N 1.940 122.422 120.400 0.137 0.000 2.480 657 K HA 0.285 4.603 4.320 -0.003 0.000 0.241 657 K C 1.203 177.901 176.600 0.163 0.000 1.261 657 K CA 0.723 57.112 56.287 0.171 0.000 1.193 657 K CB -0.026 32.626 32.500 0.253 0.000 1.598 657 K HN 0.490 nan 8.250 nan 0.000 0.278 658 T N -2.945 111.671 114.554 0.103 0.000 3.105 658 T HA -0.006 4.342 4.350 -0.003 0.000 0.253 658 T C 0.800 175.545 174.700 0.075 0.000 1.047 658 T CA -0.362 61.782 62.100 0.072 0.000 0.944 658 T CB 0.009 68.907 68.868 0.050 0.000 1.016 658 T HN 0.361 nan 8.240 nan 0.000 0.544 659 T N -0.936 113.674 114.554 0.094 0.000 2.924 659 T HA 0.478 4.826 4.350 -0.003 0.000 0.291 659 T C 0.883 175.672 174.700 0.150 0.000 1.045 659 T CA -0.822 61.340 62.100 0.103 0.000 1.015 659 T CB 1.336 70.222 68.868 0.030 0.000 1.103 659 T HN 0.183 nan 8.240 nan 0.000 0.496 660 Y N 0.805 121.165 120.300 0.100 0.000 2.224 660 Y HA 0.005 4.554 4.550 -0.002 0.000 0.289 660 Y C 1.896 177.910 175.900 0.191 0.000 1.146 660 Y CA 1.541 59.736 58.100 0.159 0.000 1.182 660 Y CB -1.029 37.484 38.460 0.088 0.000 0.983 660 Y HN 0.719 nan 8.280 nan 0.000 0.524 661 E N 0.897 120.697 120.200 -0.667 0.000 2.077 661 E HA -0.136 4.213 4.350 -0.003 0.000 0.193 661 E C 1.991 178.536 176.600 -0.091 0.000 0.989 661 E CA 1.670 57.828 56.400 -0.404 0.000 0.800 661 E CB -0.140 29.292 29.700 -0.447 0.000 0.746 661 E HN 0.515 nan 8.360 nan 0.000 0.452 662 K N -0.470 119.912 120.400 -0.031 0.000 2.155 662 K HA -0.116 4.202 4.320 -0.003 0.000 0.203 662 K C 1.882 178.548 176.600 0.110 0.000 1.052 662 K CA 0.867 57.180 56.287 0.042 0.000 0.948 662 K CB -0.069 32.467 32.500 0.060 0.000 0.728 662 K HN 0.136 nan 8.250 nan 0.000 0.448 663 Y N 1.033 121.368 120.300 0.058 0.000 2.176 663 Y HA -0.048 4.501 4.550 -0.003 0.000 0.291 663 Y C 1.584 177.563 175.900 0.132 0.000 1.122 663 Y CA 1.225 59.387 58.100 0.103 0.000 1.128 663 Y CB 0.005 38.545 38.460 0.133 0.000 1.005 663 Y HN -0.124 nan 8.280 nan 0.000 0.509 664 L N -0.192 121.127 121.223 0.160 0.000 2.156 664 L HA 0.140 4.478 4.340 -0.003 0.000 0.208 664 L C 1.092 178.028 176.870 0.110 0.000 1.095 664 L CA 0.724 55.672 54.840 0.179 0.000 0.770 664 L CB -1.087 41.249 42.059 0.462 0.000 0.914 664 L HN 0.466 nan 8.230 nan 0.000 0.439 665 G N -0.693 108.154 108.800 0.079 0.000 2.692 665 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.686 665 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.686 665 G C -2.243 172.705 174.900 0.080 0.000 1.243 665 G CA -0.363 44.769 45.100 0.053 0.000 0.782 665 G HN -0.032 nan 8.290 nan 0.000 0.625 666 P HA -0.100 nan 4.420 nan 0.000 0.217 666 P C 1.553 178.893 177.300 0.067 0.000 1.151 666 P CA 1.545 64.672 63.100 0.045 0.000 0.828 666 P CB 0.145 31.861 31.700 0.026 0.000 0.788 667 Q N -1.053 118.793 119.800 0.076 0.000 2.046 667 Q HA -0.178 4.160 4.340 -0.003 0.000 0.200 667 Q C 2.338 178.420 176.000 0.136 0.000 0.975 667 Q CA 1.385 57.241 55.803 0.088 0.000 0.836 667 Q CB -1.330 27.452 28.738 0.073 0.000 0.896 667 Q HN 0.211 nan 8.270 nan 0.000 0.428 668 Y N 0.662 120.971 120.300 0.015 0.000 2.145 668 Y HA -0.207 4.342 4.550 -0.003 0.000 0.286 668 Y C 2.046 177.968 175.900 0.037 0.000 1.145 668 Y CA 0.947 59.057 58.100 0.017 0.000 1.148 668 Y CB -0.402 38.066 38.460 0.013 0.000 0.981 668 Y HN -0.093 nan 8.280 nan 0.000 0.507 669 V N 0.372 120.316 119.914 0.050 0.000 2.332 669 V HA -0.355 3.763 4.120 -0.003 0.000 0.248 669 V C 2.689 178.791 176.094 0.013 0.000 1.055 669 V CA 1.804 64.138 62.300 0.057 0.000 1.038 669 V CB -1.676 30.254 31.823 0.178 0.000 0.651 669 V HN 0.537 nan 8.190 nan 0.000 0.450 670 A N 0.588 123.427 122.820 0.031 0.000 1.883 670 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 670 A C 2.462 180.041 177.584 -0.009 0.000 1.186 670 A CA 2.113 54.167 52.037 0.029 0.000 0.624 670 A CB -1.367 17.662 19.000 0.049 0.000 0.822 670 A HN 0.529 nan 8.150 nan 0.000 0.444 671 G N 0.080 108.866 108.800 -0.025 0.000 2.476 671 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.218 671 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.218 671 G C 1.527 176.331 174.900 -0.160 0.000 1.164 671 G CA 1.278 46.354 45.100 -0.040 0.000 0.768 671 G HN 0.509 nan 8.290 nan 0.000 0.560 672 I N 0.466 120.824 120.570 -0.353 0.000 2.252 672 I HA -0.127 4.041 4.170 -0.003 0.000 0.245 672 I C 2.964 178.835 176.117 -0.411 0.000 1.102 672 I CA 1.328 62.313 61.300 -0.525 0.000 1.385 672 I CB -0.631 36.769 38.000 -1.000 0.000 1.064 672 I HN 0.075 nan 8.210 nan 0.000 0.414 673 T N 0.634 115.022 114.554 -0.276 0.000 2.720 673 T HA -0.189 4.159 4.350 -0.003 0.000 0.268 673 T C 1.814 176.489 174.700 -0.043 0.000 1.037 673 T CA 1.455 63.514 62.100 -0.069 0.000 1.144 673 T CB -0.403 68.508 68.868 0.071 0.000 0.864 673 T HN 0.344 nan 8.240 nan 0.000 0.444 674 N N 0.831 119.507 118.700 -0.039 0.000 2.069 674 N HA -0.044 4.694 4.740 -0.003 0.000 0.191 674 N C 1.930 177.361 175.510 -0.132 0.000 1.031 674 N CA 1.099 54.144 53.050 -0.009 0.000 0.852 674 N CB -0.279 38.254 38.487 0.078 0.000 1.018 674 N HN 0.335 nan 8.380 nan 0.000 0.423 675 L N 1.256 122.356 121.223 -0.204 0.000 2.083 675 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 675 L C 2.142 178.950 176.870 -0.104 0.000 1.083 675 L CA 1.006 55.695 54.840 -0.252 0.000 0.752 675 L CB -0.206 41.722 42.059 -0.218 0.000 0.899 675 L HN 0.072 nan 8.230 nan 0.000 0.433 676 K N 0.029 120.373 120.400 -0.093 0.000 2.283 676 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 676 K C 1.884 178.490 176.600 0.010 0.000 1.048 676 K CA 0.650 56.922 56.287 -0.024 0.000 0.948 676 K CB -0.151 32.340 32.500 -0.015 0.000 0.742 676 K HN 0.245 nan 8.250 nan 0.000 0.458 677 K N 0.532 120.931 120.400 -0.002 0.000 2.103 677 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 677 K C 2.205 178.814 176.600 0.016 0.000 1.048 677 K CA 1.033 57.332 56.287 0.020 0.000 0.930 677 K CB -0.792 31.730 32.500 0.036 0.000 0.716 677 K HN 0.131 nan 8.250 nan 0.000 0.444 678 c N 1.056 119.651 118.600 -0.007 0.000 2.422 678 c HA -0.022 4.546 4.570 -0.003 0.000 0.279 678 c C 1.244 175.353 174.090 0.031 0.000 1.305 678 c CA 0.667 56.984 56.329 -0.019 0.000 1.757 678 c CB -0.811 41.636 42.510 -0.105 0.000 1.962 678 c HN 0.575 nan 8.230 nan 0.000 0.499 679 S N -1.198 114.541 115.700 0.066 0.000 2.669 679 S HA 0.414 4.882 4.470 -0.003 0.000 0.304 679 S C -0.891 173.739 174.600 0.050 0.000 1.021 679 S CA -0.311 57.925 58.200 0.059 0.000 0.854 679 S CB 0.570 63.818 63.200 0.080 0.000 1.048 679 S HN 0.433 nan 8.310 nan 0.000 0.452 680 T N -0.133 114.442 114.554 0.035 0.000 2.940 680 T HA 0.835 5.184 4.350 -0.003 0.000 0.288 680 T C 0.409 175.118 174.700 0.016 0.000 1.033 680 T CA -0.208 61.911 62.100 0.032 0.000 1.033 680 T CB 1.320 70.211 68.868 0.040 0.000 1.079 680 T HN 1.571 nan 8.240 nan 0.000 0.496 681 S N 1.524 117.232 115.700 0.013 0.000 2.614 681 S HA 0.336 4.804 4.470 -0.003 0.000 0.265 681 S C -1.758 172.838 174.600 -0.006 0.000 1.303 681 S CA -1.086 57.113 58.200 -0.002 0.000 1.000 681 S CB 0.315 63.513 63.200 -0.003 0.000 0.935 681 S HN 0.554 nan 8.310 nan 0.000 0.551 682 P HA -0.128 nan 4.420 nan 0.000 0.215 682 P C 1.639 178.923 177.300 -0.026 0.000 1.157 682 P CA 0.590 63.673 63.100 -0.028 0.000 0.874 682 P CB -0.052 31.625 31.700 -0.038 0.000 0.790 683 L N -1.436 119.772 121.223 -0.025 0.000 2.042 683 L HA -0.157 4.182 4.340 -0.003 0.000 0.210 683 L C 2.142 179.002 176.870 -0.016 0.000 1.076 683 L CA 1.781 56.606 54.840 -0.026 0.000 0.749 683 L CB -1.377 40.663 42.059 -0.032 0.000 0.893 683 L HN -0.121 nan 8.230 nan 0.000 0.432 684 L N -0.454 120.768 121.223 -0.003 0.000 2.056 684 L HA -0.180 4.158 4.340 -0.003 0.000 0.207 684 L C 2.534 179.413 176.870 0.014 0.000 1.078 684 L CA 1.648 56.492 54.840 0.006 0.000 0.749 684 L CB -0.890 41.192 42.059 0.037 0.000 0.901 684 L HN 0.411 nan 8.230 nan 0.000 0.433 685 E N -0.826 119.383 120.200 0.014 0.000 2.058 685 E HA -0.279 4.070 4.350 -0.003 0.000 0.194 685 E C 2.109 178.730 176.600 0.035 0.000 0.997 685 E CA 1.334 57.746 56.400 0.020 0.000 0.801 685 E CB -0.029 29.669 29.700 -0.003 0.000 0.746 685 E HN 0.527 nan 8.360 nan 0.000 0.450 686 A N 0.485 123.312 122.820 0.012 0.000 1.883 686 A HA -0.226 4.093 4.320 -0.003 0.000 0.217 686 A C 2.493 180.125 177.584 0.080 0.000 1.186 686 A CA 1.643 53.696 52.037 0.027 0.000 0.624 686 A CB -0.917 18.077 19.000 -0.009 0.000 0.822 686 A HN 0.477 nan 8.150 nan 0.000 0.444 687 c N -1.306 117.313 118.600 0.032 0.000 2.435 687 c HA 0.003 4.571 4.570 -0.003 0.000 0.279 687 c C 2.631 176.735 174.090 0.023 0.000 1.321 687 c CA 1.113 57.448 56.329 0.010 0.000 1.752 687 c CB -1.040 41.444 42.510 -0.044 0.000 1.959 687 c HN 0.720 nan 8.230 nan 0.000 0.500 688 E N 0.666 120.893 120.200 0.044 0.000 2.058 688 E HA -0.199 4.150 4.350 -0.003 0.000 0.194 688 E C 1.730 178.375 176.600 0.074 0.000 0.997 688 E CA 1.254 57.683 56.400 0.049 0.000 0.801 688 E CB -0.478 29.259 29.700 0.061 0.000 0.746 688 E HN 0.653 nan 8.360 nan 0.000 0.450 689 F N 0.247 120.183 119.950 -0.023 0.000 2.134 689 F HA -0.108 4.418 4.527 -0.003 0.000 0.299 689 F C 1.683 177.462 175.800 -0.034 0.000 1.097 689 F CA 1.270 59.259 58.000 -0.018 0.000 1.264 689 F CB -0.005 38.990 39.000 -0.008 0.000 1.001 689 F HN 0.008 nan 8.300 nan 0.000 0.479 690 L N -0.102 121.153 121.223 0.053 0.000 2.313 690 L HA -0.046 4.292 4.340 -0.003 0.000 0.214 690 L C 2.198 178.980 176.870 -0.147 0.000 1.119 690 L CA 0.475 55.272 54.840 -0.071 0.000 0.809 690 L CB -0.467 41.600 42.059 0.013 0.000 0.933 690 L HN 0.037 nan 8.230 nan 0.000 0.449 691 R N 0.079 120.514 120.500 -0.109 0.000 2.254 691 R HA 0.122 4.460 4.340 -0.003 0.000 0.195 691 R C 0.830 177.058 176.300 -0.119 0.000 0.957 691 R CA 0.001 56.039 56.100 -0.103 0.000 1.024 691 R CB -0.110 30.152 30.300 -0.064 0.000 0.952 691 R HN 0.322 nan 8.270 nan 0.000 0.484 692 K N 0.000 120.314 120.400 -0.143 0.000 2.780 692 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 692 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 692 K CB 0.000 32.393 32.500 -0.179 0.000 1.064 692 K HN 0.000 nan 8.250 nan 0.000 0.543