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 1n76_1_A DATA FIRST_RESID 2 DATA SEQUENCE RRRSVQWcTV SQPEATKcFQ WQRNMRRVRG PPVScIKRDS PIQcIQAIAE DATA SEQUENCE NRADAVTLDG GFIYEAGLAP YKLRPVAAEV YGTERQPRTH YYAVAVVKKG DATA SEQUENCE GSFQLNELQG LKScHTGLRR TAGWNVPIGT LRPFLNWTGP PEPIEAAVAR DATA SEQUENCE FFSAScVPGA DKGQFPNLcR LcAGTGENKc AFSSQEPYFS YSGAFKcLRD DATA SEQUENCE GAGDVAFIRE STVFEDLSDE AERDEYELLc PDNTRKPVDK FKDcHLARVP DATA SEQUENCE SHAVVARSVN GKEDAIWNLL RQAQEKFGKD KSPKFQLFGS PSGQKDLLFK DATA SEQUENCE DSAIGFSRVP PRIDSGLYLG SGYFTAIQNL RKSEEEVAAR RARVVWcAVG DATA SEQUENCE EQELRKcNQW SGLSEGSVTc SSASTTEDcI ALVLKGEADA MSLDGGYVYT DATA SEQUENCE AGKcGLVPVL AENYKSQQSS DPDPNcVDRP VEGYLAVAVV RRSDTSLTWN DATA SEQUENCE SVKGKKScHT AVDRTAGWNI PMGLLFNQTG ScKFDEYFSQ ScAPGSDPRS DATA SEQUENCE NLcALcIGDE QGENKcVPNS NERYYGYTGA FRcLAENAGD VAFVKDVTVL DATA SEQUENCE QNTDGNNNDA WAKDLKLADF ALLcLDGKRK PVTEARScHL AMAPNHAVVS DATA SEQUENCE RMDKVERLKQ VLLHQQAKFG RNGSDcPDKF cLFQSETKNL LFNDNTEcLA DATA SEQUENCE RLHGKTTYEK YLGPQYVAGI TNLKKcSTSP LLEAcEFLRK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.305 176.300 0.009 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.306 30.300 0.009 0.000 0.687 3 R N 1.951 122.458 120.500 0.012 0.000 2.502 3 R HA 0.451 4.789 4.340 -0.003 0.000 0.300 3 R C -1.149 175.157 176.300 0.009 0.000 0.984 3 R CA -0.310 55.798 56.100 0.014 0.000 0.882 3 R CB 1.401 31.716 30.300 0.024 0.000 1.180 3 R HN 0.168 nan 8.270 nan 0.000 0.444 4 R N 2.293 122.794 120.500 0.003 0.000 2.488 4 R HA 0.108 4.446 4.340 -0.003 0.000 0.215 4 R C -1.424 174.869 176.300 -0.012 0.000 1.293 4 R CA -0.210 55.887 56.100 -0.004 0.000 1.343 4 R CB 0.472 30.770 30.300 -0.004 0.000 1.425 4 R HN 0.789 nan 8.270 nan 0.000 0.788 5 S N -0.051 115.640 115.700 -0.014 0.000 3.169 5 S HA -0.026 4.443 4.470 -0.003 0.000 0.226 5 S C -1.334 173.260 174.600 -0.011 0.000 0.462 5 S CA -0.713 57.471 58.200 -0.026 0.000 0.600 5 S CB 0.526 63.711 63.200 -0.024 0.000 0.733 5 S HN 0.031 nan 8.310 nan 0.000 0.704 6 V N 5.915 125.821 119.914 -0.013 0.000 2.472 6 V HA 0.517 4.635 4.120 -0.003 0.000 0.290 6 V C 0.093 176.213 176.094 0.042 0.000 1.037 6 V CA -0.365 61.956 62.300 0.035 0.000 0.908 6 V CB 1.867 33.750 31.823 0.100 0.000 0.985 6 V HN 0.826 nan 8.190 nan 0.000 0.454 7 Q N 4.919 124.744 119.800 0.041 0.000 2.360 7 Q HA 0.216 4.554 4.340 -0.003 0.000 0.254 7 Q C -0.879 175.163 176.000 0.069 0.000 0.975 7 Q CA -0.197 55.630 55.803 0.040 0.000 0.912 7 Q CB 1.598 30.336 28.738 0.000 0.000 1.212 7 Q HN 0.709 nan 8.270 nan 0.000 0.452 8 W N 4.336 125.602 121.300 -0.057 0.000 2.311 8 W HA 0.220 4.878 4.660 -0.003 0.000 0.317 8 W C -0.387 176.106 176.519 -0.043 0.000 1.065 8 W CA -1.140 56.195 57.345 -0.017 0.000 1.364 8 W CB 1.188 30.674 29.460 0.045 0.000 1.233 8 W HN 0.626 nan 8.180 nan 0.000 0.409 9 c N 5.574 124.106 118.600 -0.113 0.000 2.653 9 c HA 0.436 5.004 4.570 -0.003 0.000 0.421 9 c C 0.792 174.896 174.090 0.023 0.000 1.334 9 c CA 0.870 57.163 56.329 -0.061 0.000 1.885 9 c CB -0.201 42.226 42.510 -0.138 0.000 2.645 9 c HN 0.666 nan 8.230 nan 0.000 0.601 10 T N 3.872 118.435 114.554 0.014 0.000 2.949 10 T HA 0.522 4.870 4.350 -0.003 0.000 0.287 10 T C 0.489 175.183 174.700 -0.011 0.000 1.034 10 T CA -0.346 61.766 62.100 0.020 0.000 1.018 10 T CB 1.590 70.450 68.868 -0.013 0.000 1.135 10 T HN 0.958 nan 8.240 nan 0.000 0.532 11 V N -1.198 118.714 119.914 -0.002 0.000 3.111 11 V HA 0.668 4.786 4.120 -0.003 0.000 0.343 11 V C -0.087 176.001 176.094 -0.009 0.000 1.417 11 V CA -0.136 62.157 62.300 -0.012 0.000 1.142 11 V CB -0.439 31.381 31.823 -0.005 0.000 1.114 11 V HN 0.928 nan 8.190 nan 0.000 0.520 12 S N -1.232 114.465 115.700 -0.005 0.000 2.608 12 S HA 0.269 4.737 4.470 -0.003 0.000 0.285 12 S C 0.228 174.831 174.600 0.006 0.000 1.108 12 S CA 0.179 58.378 58.200 -0.003 0.000 0.858 12 S CB 1.770 64.972 63.200 0.005 0.000 1.077 12 S HN 0.197 nan 8.310 nan 0.000 0.450 13 Q N 1.226 121.034 119.800 0.013 0.000 2.030 13 Q HA -0.014 4.324 4.340 -0.003 0.000 0.204 13 Q C -0.973 175.050 176.000 0.040 0.000 0.986 13 Q CA 2.329 58.151 55.803 0.032 0.000 0.843 13 Q CB -1.229 27.529 28.738 0.034 0.000 0.904 13 Q HN 0.663 nan 8.270 nan 0.000 0.420 14 P HA -0.173 nan 4.420 nan 0.000 0.217 14 P C 0.657 177.982 177.300 0.042 0.000 1.148 14 P CA 1.452 64.579 63.100 0.044 0.000 0.828 14 P CB -0.119 31.605 31.700 0.040 0.000 0.783 15 E N -0.827 119.389 120.200 0.027 0.000 2.152 15 E HA -0.073 4.275 4.350 -0.003 0.000 0.192 15 E C 1.936 178.524 176.600 -0.020 0.000 0.983 15 E CA 0.746 57.156 56.400 0.017 0.000 0.818 15 E CB -0.342 29.369 29.700 0.020 0.000 0.758 15 E HN 0.070 nan 8.360 nan 0.000 0.467 16 A N 0.011 122.805 122.820 -0.043 0.000 1.968 16 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 16 A C 2.263 179.760 177.584 -0.145 0.000 1.169 16 A CA 1.561 53.495 52.037 -0.171 0.000 0.638 16 A CB -0.565 18.368 19.000 -0.111 0.000 0.812 16 A HN 0.224 nan 8.150 nan 0.000 0.446 17 T N -0.468 114.119 114.554 0.056 0.000 2.867 17 T HA -0.101 4.248 4.350 -0.003 0.000 0.268 17 T C 1.936 176.720 174.700 0.140 0.000 1.057 17 T CA 1.680 63.879 62.100 0.166 0.000 1.136 17 T CB -0.098 68.852 68.868 0.136 0.000 0.874 17 T HN 0.631 nan 8.240 nan 0.000 0.466 18 K N 0.108 120.566 120.400 0.097 0.000 2.167 18 K HA -0.013 4.305 4.320 -0.003 0.000 0.203 18 K C 2.575 179.264 176.600 0.148 0.000 1.052 18 K CA 0.762 57.143 56.287 0.157 0.000 0.956 18 K CB -0.450 32.125 32.500 0.125 0.000 0.735 18 K HN 0.302 nan 8.250 nan 0.000 0.451 19 c N 0.509 119.121 118.600 0.021 0.000 2.453 19 c HA -0.059 4.510 4.570 -0.003 0.000 0.277 19 c C 2.249 176.300 174.090 -0.065 0.000 1.262 19 c CA 0.520 56.832 56.329 -0.029 0.000 1.718 19 c CB -1.163 41.215 42.510 -0.220 0.000 2.031 19 c HN 0.543 nan 8.230 nan 0.000 0.480 20 F N 1.167 121.126 119.950 0.016 0.000 2.216 20 F HA -0.098 4.427 4.527 -0.003 0.000 0.300 20 F C 2.605 178.343 175.800 -0.103 0.000 1.085 20 F CA 1.492 59.466 58.000 -0.044 0.000 1.326 20 F CB -1.106 37.878 39.000 -0.026 0.000 1.027 20 F HN 0.388 nan 8.300 nan 0.000 0.497 21 Q N -1.376 118.458 119.800 0.058 0.000 2.050 21 Q HA -0.256 4.082 4.340 -0.003 0.000 0.202 21 Q C 2.181 177.865 176.000 -0.527 0.000 0.980 21 Q CA 1.698 57.400 55.803 -0.168 0.000 0.840 21 Q CB -0.690 28.012 28.738 -0.060 0.000 0.898 21 Q HN 0.538 nan 8.270 nan 0.000 0.424 22 W N 2.163 123.010 121.300 -0.755 0.000 2.350 22 W HA -0.216 4.442 4.660 -0.003 0.000 0.289 22 W C 2.105 178.328 176.519 -0.494 0.000 1.215 22 W CA 1.801 58.628 57.345 -0.864 0.000 1.236 22 W CB -0.400 28.833 29.460 -0.378 0.000 1.130 22 W HN 0.216 nan 8.180 nan 0.000 0.541 23 Q N 0.732 120.367 119.800 -0.275 0.000 2.046 23 Q HA -0.226 4.112 4.340 -0.003 0.000 0.200 23 Q C 2.368 178.239 176.000 -0.216 0.000 0.975 23 Q CA 2.472 58.108 55.803 -0.277 0.000 0.836 23 Q CB -0.557 28.130 28.738 -0.086 0.000 0.896 23 Q HN 0.407 nan 8.270 nan 0.000 0.428 24 R N -0.676 119.719 120.500 -0.176 0.000 2.275 24 R HA 0.051 4.389 4.340 -0.003 0.000 0.199 24 R C 1.053 177.267 176.300 -0.143 0.000 0.989 24 R CA 0.831 56.853 56.100 -0.131 0.000 1.016 24 R CB -0.132 30.114 30.300 -0.090 0.000 0.918 24 R HN 0.289 nan 8.270 nan 0.000 0.473 25 N N 0.395 118.940 118.700 -0.259 0.000 2.416 25 N HA -0.018 4.720 4.740 -0.003 0.000 0.177 25 N C 1.485 177.006 175.510 0.019 0.000 1.036 25 N CA 0.782 53.719 53.050 -0.187 0.000 0.901 25 N CB 0.090 38.231 38.487 -0.576 0.000 0.976 25 N HN 0.215 nan 8.380 nan 0.000 0.444 26 M N 0.706 120.262 119.600 -0.073 0.000 2.156 26 M HA 0.003 4.481 4.480 -0.003 0.000 0.264 26 M C 2.034 178.346 176.300 0.019 0.000 1.067 26 M CA 0.989 56.309 55.300 0.033 0.000 1.131 26 M CB -0.907 31.618 32.600 -0.124 0.000 1.368 26 M HN 0.024 nan 8.290 nan 0.000 0.416 27 R N -0.556 119.922 120.500 -0.038 0.000 2.120 27 R HA -0.146 4.192 4.340 -0.003 0.000 0.234 27 R C 2.149 178.454 176.300 0.007 0.000 1.123 27 R CA 1.089 57.174 56.100 -0.024 0.000 0.975 27 R CB -0.063 30.210 30.300 -0.045 0.000 0.866 27 R HN 0.070 nan 8.270 nan 0.000 0.446 28 R N -0.403 120.114 120.500 0.029 0.000 2.152 28 R HA -0.034 4.304 4.340 -0.003 0.000 0.232 28 R C 1.161 177.497 176.300 0.061 0.000 1.117 28 R CA 0.977 57.106 56.100 0.048 0.000 0.981 28 R CB 0.198 30.545 30.300 0.078 0.000 0.870 28 R HN 0.068 nan 8.270 nan 0.000 0.451 29 V N 0.597 120.560 119.914 0.081 0.000 3.253 29 V HA 0.193 4.311 4.120 -0.003 0.000 0.320 29 V C 0.082 176.198 176.094 0.038 0.000 1.442 29 V CA -0.281 62.057 62.300 0.063 0.000 1.097 29 V CB -0.131 31.744 31.823 0.087 0.000 1.008 29 V HN 0.298 nan 8.190 nan 0.000 0.463 30 R N -0.125 120.392 120.500 0.028 0.000 3.770 30 R HA -0.158 4.181 4.340 -0.003 0.000 0.305 30 R C 0.677 176.984 176.300 0.012 0.000 1.184 30 R CA 0.813 56.921 56.100 0.012 0.000 0.823 30 R CB -2.070 28.234 30.300 0.007 0.000 1.285 30 R HN 0.635 nan 8.270 nan 0.000 0.499 31 G N 0.783 109.597 108.800 0.024 0.000 2.671 31 G HA2 0.598 4.556 3.960 -0.003 0.000 0.275 31 G HA3 0.598 4.556 3.960 -0.003 0.000 0.275 31 G C -2.433 172.468 174.900 0.002 0.000 1.368 31 G CA -1.009 44.105 45.100 0.023 0.000 1.044 31 G HN -0.095 nan 8.290 nan 0.000 0.543 32 P HA 0.180 nan 4.420 nan 0.000 0.260 32 P C -2.239 175.011 177.300 -0.084 0.000 1.185 32 P CA -0.413 62.669 63.100 -0.029 0.000 0.763 32 P CB 0.359 32.050 31.700 -0.015 0.000 0.776 33 P HA 0.218 nan 4.420 nan 0.000 0.274 33 P C -0.855 176.327 177.300 -0.197 0.000 1.246 33 P CA -0.088 62.934 63.100 -0.130 0.000 0.795 33 P CB 0.683 32.336 31.700 -0.080 0.000 1.006 34 V N 0.645 120.402 119.914 -0.263 0.000 2.719 34 V HA 0.339 4.457 4.120 -0.003 0.000 0.289 34 V C -0.193 175.771 176.094 -0.217 0.000 1.167 34 V CA -0.249 61.870 62.300 -0.302 0.000 0.929 34 V CB 1.186 32.603 31.823 -0.677 0.000 1.050 34 V HN 0.783 nan 8.190 nan 0.000 0.448 35 S N 6.228 121.872 115.700 -0.093 0.000 2.641 35 S HA 0.678 5.146 4.470 -0.003 0.000 0.261 35 S C -0.005 174.583 174.600 -0.021 0.000 1.257 35 S CA -0.264 57.918 58.200 -0.029 0.000 0.983 35 S CB 1.425 64.628 63.200 0.004 0.000 0.990 35 S HN 1.127 nan 8.310 nan 0.000 0.572 36 c N 0.743 119.342 118.600 -0.001 0.000 2.686 36 c HA 0.681 5.249 4.570 -0.003 0.000 0.318 36 c C -0.557 173.507 174.090 -0.044 0.000 1.160 36 c CA -0.845 55.437 56.329 -0.079 0.000 1.396 36 c CB 0.899 43.167 42.510 -0.404 0.000 1.924 36 c HN 0.769 nan 8.230 nan 0.000 0.471 37 I N 1.993 122.541 120.570 -0.035 0.000 2.797 37 I HA 0.510 4.678 4.170 -0.003 0.000 0.307 37 I C -0.150 175.947 176.117 -0.034 0.000 1.033 37 I CA -0.562 60.727 61.300 -0.018 0.000 1.071 37 I CB 2.034 40.024 38.000 -0.017 0.000 1.255 37 I HN 0.625 nan 8.210 nan 0.000 0.445 38 K N 4.738 125.130 120.400 -0.013 0.000 2.483 38 K HA 0.500 4.818 4.320 -0.003 0.000 0.256 38 K C -0.605 175.987 176.600 -0.013 0.000 0.961 38 K CA -0.660 55.620 56.287 -0.012 0.000 0.873 38 K CB 1.715 34.226 32.500 0.020 0.000 1.107 38 K HN 0.428 nan 8.250 nan 0.000 0.432 39 R N 1.050 121.536 120.500 -0.024 0.000 2.950 39 R HA 0.326 4.664 4.340 -0.003 0.000 0.253 39 R C -0.194 176.088 176.300 -0.030 0.000 1.168 39 R CA -0.697 55.385 56.100 -0.030 0.000 1.014 39 R CB 0.898 31.170 30.300 -0.046 0.000 1.228 39 R HN 0.586 nan 8.270 nan 0.000 0.487 40 D N -0.189 120.189 120.400 -0.036 0.000 2.441 40 D HA 0.071 4.709 4.640 -0.003 0.000 0.210 40 D C 0.063 176.336 176.300 -0.045 0.000 1.102 40 D CA 0.448 54.426 54.000 -0.036 0.000 0.840 40 D CB 0.822 41.602 40.800 -0.033 0.000 0.990 40 D HN 0.435 nan 8.370 nan 0.000 0.505 41 S N -0.650 115.013 115.700 -0.063 0.000 2.567 41 S HA 0.323 4.791 4.470 -0.003 0.000 0.270 41 S C -2.626 171.887 174.600 -0.144 0.000 1.152 41 S CA -0.938 57.206 58.200 -0.092 0.000 0.835 41 S CB 2.350 65.483 63.200 -0.111 0.000 1.115 41 S HN -0.377 nan 8.310 nan 0.000 0.459 42 P HA -0.088 nan 4.420 nan 0.000 0.216 42 P C 1.509 178.670 177.300 -0.232 0.000 1.153 42 P CA 1.163 64.078 63.100 -0.308 0.000 0.858 42 P CB -0.106 31.163 31.700 -0.719 0.000 0.789 43 I N -0.880 119.575 120.570 -0.192 0.000 2.394 43 I HA -0.180 3.988 4.170 -0.003 0.000 0.251 43 I C 2.205 178.219 176.117 -0.172 0.000 1.136 43 I CA 1.522 62.734 61.300 -0.147 0.000 1.425 43 I CB -1.670 36.285 38.000 -0.076 0.000 1.079 43 I HN 0.131 nan 8.210 nan 0.000 0.425 44 Q N -0.109 119.610 119.800 -0.135 0.000 2.119 44 Q HA -0.139 4.199 4.340 -0.003 0.000 0.201 44 Q C 2.501 178.425 176.000 -0.126 0.000 0.972 44 Q CA 1.472 57.210 55.803 -0.109 0.000 0.847 44 Q CB -0.079 28.612 28.738 -0.078 0.000 0.903 44 Q HN 0.485 nan 8.270 nan 0.000 0.433 45 c N -0.087 118.427 118.600 -0.142 0.000 2.448 45 c HA 0.011 4.579 4.570 -0.003 0.000 0.280 45 c C 2.304 176.283 174.090 -0.185 0.000 1.398 45 c CA 0.206 56.447 56.329 -0.146 0.000 1.774 45 c CB -0.557 41.866 42.510 -0.145 0.000 1.888 45 c HN 0.472 nan 8.230 nan 0.000 0.519 46 I N 0.225 120.650 120.570 -0.242 0.000 2.617 46 I HA -0.167 4.001 4.170 -0.003 0.000 0.256 46 I C 2.558 178.434 176.117 -0.402 0.000 1.167 46 I CA 1.235 62.334 61.300 -0.336 0.000 1.469 46 I CB -0.291 37.444 38.000 -0.441 0.000 1.098 46 I HN 0.417 nan 8.210 nan 0.000 0.436 47 Q N 0.199 119.807 119.800 -0.319 0.000 2.163 47 Q HA -0.032 4.306 4.340 -0.003 0.000 0.198 47 Q C 2.474 178.430 176.000 -0.074 0.000 0.954 47 Q CA 1.195 56.896 55.803 -0.170 0.000 0.851 47 Q CB -0.074 28.625 28.738 -0.065 0.000 0.928 47 Q HN 0.543 nan 8.270 nan 0.000 0.459 48 A N 1.079 123.841 122.820 -0.097 0.000 1.865 48 A HA -0.196 4.123 4.320 -0.003 0.000 0.217 48 A C 1.977 179.524 177.584 -0.063 0.000 1.191 48 A CA 1.244 53.240 52.037 -0.068 0.000 0.623 48 A CB -0.712 18.242 19.000 -0.078 0.000 0.826 48 A HN 0.329 nan 8.150 nan 0.000 0.444 49 I N -0.264 120.252 120.570 -0.092 0.000 2.454 49 I HA -0.265 3.904 4.170 -0.003 0.000 0.254 49 I C 2.780 178.874 176.117 -0.039 0.000 1.156 49 I CA 0.921 62.171 61.300 -0.083 0.000 1.433 49 I CB -0.210 37.716 38.000 -0.122 0.000 1.082 49 I HN 0.376 nan 8.210 nan 0.000 0.432 50 A N 0.799 123.613 122.820 -0.011 0.000 2.014 50 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 50 A C 1.505 179.113 177.584 0.040 0.000 1.163 50 A CA 0.994 53.064 52.037 0.055 0.000 0.652 50 A CB -0.384 18.729 19.000 0.189 0.000 0.808 50 A HN 0.613 nan 8.150 nan 0.000 0.449 51 E N -0.428 119.784 120.200 0.021 0.000 2.723 51 E HA 0.202 4.550 4.350 -0.003 0.000 0.219 51 E C -0.563 176.035 176.600 -0.003 0.000 1.060 51 E CA -0.584 55.824 56.400 0.012 0.000 1.291 51 E CB -0.452 29.258 29.700 0.017 0.000 1.265 51 E HN 0.402 nan 8.360 nan 0.000 0.438 52 N N 1.607 120.301 118.700 -0.009 0.000 2.650 52 N HA -0.242 4.497 4.740 -0.003 0.000 0.249 52 N C 0.435 175.935 175.510 -0.017 0.000 1.155 52 N CA 0.951 53.993 53.050 -0.014 0.000 0.747 52 N CB -0.709 37.773 38.487 -0.009 0.000 1.132 52 N HN 0.506 nan 8.380 nan 0.000 0.564 53 R N -0.254 120.234 120.500 -0.020 0.000 2.317 53 R HA 0.396 4.734 4.340 -0.003 0.000 0.208 53 R C 0.851 177.132 176.300 -0.031 0.000 0.914 53 R CA 0.780 56.868 56.100 -0.020 0.000 1.060 53 R CB 0.700 30.990 30.300 -0.017 0.000 1.015 53 R HN 0.247 nan 8.270 nan 0.000 0.498 54 A N 0.129 122.921 122.820 -0.046 0.000 2.581 54 A HA 0.422 4.740 4.320 -0.003 0.000 0.290 54 A C -1.092 176.441 177.584 -0.085 0.000 1.119 54 A CA -0.735 51.262 52.037 -0.067 0.000 0.670 54 A CB 1.395 20.340 19.000 -0.092 0.000 1.280 54 A HN -0.076 nan 8.150 nan 0.000 0.425 55 D N -0.869 119.458 120.400 -0.121 0.000 2.626 55 D HA 0.514 5.152 4.640 -0.003 0.000 0.274 55 D C 0.413 176.575 176.300 -0.230 0.000 1.045 55 D CA 1.544 55.467 54.000 -0.129 0.000 0.925 55 D CB 0.951 41.708 40.800 -0.073 0.000 1.260 55 D HN 0.967 nan 8.370 nan 0.000 0.490 56 A N -0.024 122.544 122.820 -0.420 0.000 2.594 56 A HA 0.702 5.020 4.320 -0.003 0.000 0.295 56 A C -1.790 175.191 177.584 -1.006 0.000 1.071 56 A CA -0.620 51.009 52.037 -0.680 0.000 0.685 56 A CB 1.958 20.432 19.000 -0.877 0.000 1.285 56 A HN 0.026 nan 8.150 nan 0.000 0.405 57 V N 0.937 120.443 119.914 -0.680 0.000 2.924 57 V HA 0.599 4.717 4.120 -0.003 0.000 0.300 57 V C -0.511 175.512 176.094 -0.118 0.000 1.227 57 V CA -0.171 61.861 62.300 -0.447 0.000 0.954 57 V CB 2.254 33.919 31.823 -0.263 0.000 1.055 57 V HN 1.159 nan 8.190 nan 0.000 0.429 58 T N 7.651 122.261 114.554 0.093 0.000 2.884 58 T HA 0.644 4.992 4.350 -0.003 0.000 0.298 58 T C -0.377 174.407 174.700 0.140 0.000 0.998 58 T CA 0.126 62.367 62.100 0.235 0.000 1.124 58 T CB 0.408 69.492 68.868 0.360 0.000 0.931 58 T HN 0.550 nan 8.240 nan 0.000 0.531 59 L N 1.906 123.226 121.223 0.162 0.000 2.434 59 L HA 0.432 4.770 4.340 -0.003 0.000 0.260 59 L C -0.306 176.626 176.870 0.103 0.000 0.983 59 L CA -1.228 53.672 54.840 0.100 0.000 0.820 59 L CB 2.486 44.610 42.059 0.109 0.000 1.361 59 L HN 0.566 nan 8.230 nan 0.000 0.410 60 D N 0.650 121.037 120.400 -0.022 0.000 2.362 60 D HA 0.225 4.863 4.640 -0.003 0.000 0.242 60 D C 1.305 177.787 176.300 0.302 0.000 1.132 60 D CA 0.728 54.660 54.000 -0.113 0.000 0.907 60 D CB 1.827 42.599 40.800 -0.046 0.000 1.195 60 D HN 0.604 nan 8.370 nan 0.000 0.429 61 G N 2.116 111.184 108.800 0.446 0.000 2.574 61 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.220 61 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.220 61 G C 1.418 176.596 174.900 0.462 0.000 1.173 61 G CA 1.038 46.463 45.100 0.542 0.000 0.772 61 G HN 0.651 nan 8.290 nan 0.000 0.585 62 G N 0.109 109.151 108.800 0.402 0.000 2.440 62 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.218 62 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.218 62 G C 1.461 176.432 174.900 0.118 0.000 1.154 62 G CA 0.727 45.950 45.100 0.206 0.000 0.767 62 G HN 0.411 nan 8.290 nan 0.000 0.552 63 F N 0.325 120.393 119.950 0.197 0.000 2.797 63 F HA 0.366 4.891 4.527 -0.003 0.000 0.302 63 F C 2.172 178.052 175.800 0.133 0.000 1.130 63 F CA -0.187 57.893 58.000 0.133 0.000 1.387 63 F CB 0.158 39.201 39.000 0.072 0.000 1.107 63 F HN 0.081 nan 8.300 nan 0.000 0.577 64 I N -1.402 119.361 120.570 0.321 0.000 2.400 64 I HA -0.268 3.901 4.170 -0.003 0.000 0.248 64 I C 2.351 178.609 176.117 0.235 0.000 1.109 64 I CA 0.903 62.350 61.300 0.244 0.000 1.425 64 I CB -0.444 37.716 38.000 0.266 0.000 1.094 64 I HN 0.104 nan 8.210 nan 0.000 0.425 65 Y N 2.431 122.828 120.300 0.162 0.000 2.053 65 Y HA -0.320 4.228 4.550 -0.003 0.000 0.277 65 Y C 2.558 178.529 175.900 0.118 0.000 1.159 65 Y CA 1.854 60.044 58.100 0.150 0.000 1.125 65 Y CB -0.238 38.270 38.460 0.079 0.000 0.969 65 Y HN 0.110 nan 8.280 nan 0.000 0.492 66 E N -0.036 120.245 120.200 0.136 0.000 2.204 66 E HA -0.174 4.175 4.350 -0.003 0.000 0.195 66 E C 2.199 178.835 176.600 0.060 0.000 0.990 66 E CA 1.049 57.476 56.400 0.045 0.000 0.821 66 E CB -0.419 29.345 29.700 0.108 0.000 0.750 66 E HN 0.596 nan 8.360 nan 0.000 0.477 67 A N 0.557 123.425 122.820 0.079 0.000 2.169 67 A HA 0.095 4.413 4.320 -0.003 0.000 0.212 67 A C 2.124 179.755 177.584 0.078 0.000 1.153 67 A CA 1.036 53.104 52.037 0.051 0.000 0.756 67 A CB -0.097 18.917 19.000 0.023 0.000 0.813 67 A HN 0.242 nan 8.150 nan 0.000 0.471 68 G N -0.767 108.051 108.800 0.029 0.000 3.189 68 G HA2 0.426 4.384 3.960 -0.003 0.000 0.225 68 G HA3 0.426 4.384 3.960 -0.003 0.000 0.225 68 G C 0.381 175.263 174.900 -0.029 0.000 1.159 68 G CA -0.216 44.888 45.100 0.006 0.000 0.763 68 G HN 0.346 nan 8.290 nan 0.000 0.549 69 L N -0.860 120.339 121.223 -0.039 0.000 2.431 69 L HA 0.542 4.880 4.340 -0.003 0.000 0.260 69 L C 2.143 178.954 176.870 -0.098 0.000 1.098 69 L CA -0.414 54.369 54.840 -0.094 0.000 0.800 69 L CB 0.971 42.933 42.059 -0.163 0.000 1.210 69 L HN 0.124 nan 8.230 nan 0.000 0.465 70 A N 1.452 124.197 122.820 -0.125 0.000 1.762 70 A HA -0.287 4.031 4.320 -0.003 0.000 0.285 70 A C -0.363 177.086 177.584 -0.226 0.000 2.926 70 A CA 2.909 54.856 52.037 -0.150 0.000 0.873 70 A CB -2.815 16.105 19.000 -0.133 0.000 0.820 70 A HN 0.831 nan 8.150 nan 0.000 0.524 71 P HA -0.063 nan 4.420 nan 0.000 0.213 71 P C 1.243 178.293 177.300 -0.417 0.000 1.170 71 P CA 1.722 64.499 63.100 -0.539 0.000 0.889 71 P CB -0.298 30.762 31.700 -1.067 0.000 0.782 72 Y N 0.008 120.286 120.300 -0.038 0.000 2.201 72 Y HA 0.124 4.672 4.550 -0.003 0.000 0.292 72 Y C 1.130 177.005 175.900 -0.042 0.000 1.119 72 Y CA 0.214 58.291 58.100 -0.039 0.000 1.127 72 Y CB -1.189 37.248 38.460 -0.037 0.000 1.019 72 Y HN -0.180 nan 8.280 nan 0.000 0.514 73 K N 0.524 120.987 120.400 0.106 0.000 3.096 73 K HA -0.194 4.124 4.320 -0.003 0.000 0.266 73 K C -0.373 176.243 176.600 0.027 0.000 1.043 73 K CA 0.299 56.606 56.287 0.034 0.000 0.758 73 K CB -2.404 30.094 32.500 -0.003 0.000 1.260 73 K HN 0.365 nan 8.250 nan 0.000 0.481 74 L N 0.505 121.751 121.223 0.039 0.000 2.468 74 L HA 0.274 4.612 4.340 -0.003 0.000 0.253 74 L C 1.115 177.971 176.870 -0.024 0.000 1.237 74 L CA 0.011 54.850 54.840 -0.002 0.000 0.823 74 L CB 0.229 42.280 42.059 -0.014 0.000 1.124 74 L HN 0.358 nan 8.230 nan 0.000 0.504 75 R N -0.434 120.036 120.500 -0.049 0.000 2.710 75 R HA 0.538 4.876 4.340 -0.003 0.000 0.270 75 R C -3.027 173.207 176.300 -0.110 0.000 1.021 75 R CA -1.921 54.134 56.100 -0.075 0.000 0.889 75 R CB 1.092 31.346 30.300 -0.076 0.000 1.243 75 R HN 0.150 nan 8.270 nan 0.000 0.464 76 P HA 0.057 nan 4.420 nan 0.000 0.287 76 P C 0.447 177.640 177.300 -0.179 0.000 1.294 76 P CA -0.637 62.320 63.100 -0.238 0.000 0.776 76 P CB 1.482 32.850 31.700 -0.552 0.000 0.889 77 V N 0.922 120.779 119.914 -0.096 0.000 3.661 77 V HA 0.714 4.833 4.120 -0.003 0.000 0.271 77 V C 0.368 176.444 176.094 -0.030 0.000 1.315 77 V CA 0.376 62.632 62.300 -0.074 0.000 1.072 77 V CB -0.536 31.274 31.823 -0.022 0.000 0.830 77 V HN 0.497 nan 8.190 nan 0.000 0.443 78 A N 0.156 123.013 122.820 0.062 0.000 2.518 78 A HA 0.865 5.183 4.320 -0.003 0.000 0.295 78 A C -0.475 177.304 177.584 0.326 0.000 1.052 78 A CA 0.126 52.291 52.037 0.214 0.000 0.824 78 A CB 0.738 19.972 19.000 0.389 0.000 1.325 78 A HN 1.407 nan 8.150 nan 0.000 0.394 79 A N 1.910 124.947 122.820 0.361 0.000 2.295 79 A HA 0.764 5.083 4.320 -0.003 0.000 0.318 79 A C 0.096 177.864 177.584 0.307 0.000 1.134 79 A CA -0.441 51.817 52.037 0.369 0.000 0.827 79 A CB 0.455 19.742 19.000 0.478 0.000 1.136 79 A HN 0.807 nan 8.150 nan 0.000 0.493 80 E N -0.194 120.093 120.200 0.145 0.000 2.349 80 E HA 0.454 4.802 4.350 -0.003 0.000 0.265 80 E C -0.982 175.339 176.600 -0.466 0.000 1.064 80 E CA -0.357 55.960 56.400 -0.139 0.000 0.886 80 E CB 1.354 30.980 29.700 -0.124 0.000 1.036 80 E HN 0.367 nan 8.360 nan 0.000 0.413 81 V N 2.930 122.543 119.914 -0.501 0.000 2.495 81 V HA 0.372 4.490 4.120 -0.003 0.000 0.298 81 V C -0.760 175.143 176.094 -0.318 0.000 1.031 81 V CA -0.699 61.336 62.300 -0.442 0.000 0.871 81 V CB 0.577 32.251 31.823 -0.248 0.000 0.988 81 V HN 0.606 nan 8.190 nan 0.000 0.432 82 Y N 1.545 121.698 120.300 -0.245 0.000 2.753 82 Y HA 0.801 5.349 4.550 -0.003 0.000 0.324 82 Y C 1.177 176.943 175.900 -0.225 0.000 1.147 82 Y CA -0.341 57.594 58.100 -0.274 0.000 1.173 82 Y CB 1.960 40.248 38.460 -0.286 0.000 1.361 82 Y HN 0.932 nan 8.280 nan 0.000 0.545 83 G N 0.546 109.325 108.800 -0.034 0.000 2.525 83 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.248 83 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.248 83 G C -0.391 174.458 174.900 -0.086 0.000 1.238 83 G CA -0.259 44.797 45.100 -0.073 0.000 0.926 83 G HN 1.011 nan 8.290 nan 0.000 0.574 84 T N -2.531 111.982 114.554 -0.069 0.000 2.948 84 T HA 0.723 5.071 4.350 -0.003 0.000 0.285 84 T C 1.023 175.692 174.700 -0.052 0.000 1.019 84 T CA 0.485 62.547 62.100 -0.064 0.000 1.013 84 T CB 2.163 70.998 68.868 -0.055 0.000 1.117 84 T HN 0.649 nan 8.240 nan 0.000 0.533 85 E N -0.280 119.893 120.200 -0.045 0.000 2.204 85 E HA -0.074 4.274 4.350 -0.003 0.000 0.194 85 E C 2.293 178.878 176.600 -0.025 0.000 0.989 85 E CA 0.616 56.995 56.400 -0.035 0.000 0.824 85 E CB 0.035 29.718 29.700 -0.028 0.000 0.756 85 E HN 0.473 nan 8.360 nan 0.000 0.477 86 R N 0.387 120.872 120.500 -0.024 0.000 2.093 86 R HA 0.000 4.339 4.340 -0.003 0.000 0.224 86 R C 0.502 176.793 176.300 -0.015 0.000 1.101 86 R CA 0.839 56.928 56.100 -0.017 0.000 0.979 86 R CB 0.113 30.403 30.300 -0.018 0.000 0.877 86 R HN 0.111 nan 8.270 nan 0.000 0.441 87 Q N 0.278 120.065 119.800 -0.021 0.000 2.932 87 Q HA 0.287 4.625 4.340 -0.003 0.000 0.248 87 Q C -2.602 173.380 176.000 -0.030 0.000 0.982 87 Q CA -1.762 54.031 55.803 -0.016 0.000 0.730 87 Q CB 2.160 30.893 28.738 -0.007 0.000 1.249 87 Q HN 0.020 nan 8.270 nan 0.000 0.476 88 P HA 0.188 nan 4.420 nan 0.000 0.279 88 P C -0.917 176.340 177.300 -0.071 0.000 1.239 88 P CA -0.382 62.682 63.100 -0.060 0.000 0.789 88 P CB 0.828 32.496 31.700 -0.053 0.000 0.933 89 R N -0.231 120.199 120.500 -0.118 0.000 2.867 89 R HA 0.764 5.102 4.340 -0.003 0.000 0.268 89 R C -0.424 175.751 176.300 -0.208 0.000 1.014 89 R CA -0.846 55.161 56.100 -0.154 0.000 0.946 89 R CB 0.481 30.591 30.300 -0.317 0.000 1.208 89 R HN 0.335 nan 8.270 nan 0.000 0.477 90 T N -2.049 112.426 114.554 -0.132 0.000 3.293 90 T HA 0.251 4.599 4.350 -0.003 0.000 0.276 90 T C -0.174 174.495 174.700 -0.052 0.000 1.003 90 T CA -0.575 61.429 62.100 -0.160 0.000 0.916 90 T CB -0.746 68.029 68.868 -0.155 0.000 1.134 90 T HN 0.793 nan 8.240 nan 0.000 0.530 91 H N -0.769 118.210 119.070 -0.150 0.000 3.064 91 H HA 0.529 5.083 4.556 -0.003 0.000 0.352 91 H C -1.938 173.358 175.328 -0.055 0.000 1.260 91 H CA -1.181 54.791 56.048 -0.127 0.000 1.160 91 H CB 0.978 30.586 29.762 -0.257 0.000 1.879 91 H HN 0.249 nan 8.280 nan 0.000 0.544 92 Y N 0.043 120.219 120.300 -0.208 0.000 2.665 92 Y HA 0.682 5.230 4.550 -0.003 0.000 0.336 92 Y C -1.838 173.817 175.900 -0.409 0.000 1.085 92 Y CA -1.628 56.296 58.100 -0.293 0.000 1.096 92 Y CB 0.903 39.296 38.460 -0.110 0.000 1.301 92 Y HN 0.479 nan 8.280 nan 0.000 0.493 93 Y N 0.817 121.121 120.300 0.007 0.000 2.360 93 Y HA 0.717 5.265 4.550 -0.003 0.000 0.337 93 Y C 0.051 175.919 175.900 -0.054 0.000 1.039 93 Y CA -1.029 56.995 58.100 -0.127 0.000 1.109 93 Y CB 1.968 40.392 38.460 -0.060 0.000 1.201 93 Y HN 0.901 nan 8.280 nan 0.000 0.458 94 A N 3.445 126.300 122.820 0.057 0.000 2.276 94 A HA 0.680 4.998 4.320 -0.003 0.000 0.300 94 A C -0.207 177.479 177.584 0.171 0.000 1.235 94 A CA -0.380 51.722 52.037 0.109 0.000 0.867 94 A CB -0.288 18.730 19.000 0.029 0.000 1.137 94 A HN 0.695 nan 8.150 nan 0.000 0.527 95 V N -0.894 119.125 119.914 0.175 0.000 3.184 95 V HA 0.992 5.110 4.120 -0.003 0.000 0.308 95 V C 0.067 176.296 176.094 0.226 0.000 1.243 95 V CA -0.569 61.841 62.300 0.184 0.000 1.058 95 V CB 1.491 33.400 31.823 0.143 0.000 1.183 95 V HN 1.637 nan 8.190 nan 0.000 0.471 96 A N 0.562 123.514 122.820 0.221 0.000 2.522 96 A HA 0.755 5.073 4.320 -0.003 0.000 0.285 96 A C -0.838 176.820 177.584 0.123 0.000 1.198 96 A CA -0.445 51.748 52.037 0.260 0.000 0.742 96 A CB 0.872 20.114 19.000 0.404 0.000 1.176 96 A HN 1.147 nan 8.150 nan 0.000 0.444 97 V N 3.506 123.450 119.914 0.050 0.000 2.432 97 V HA 0.543 4.661 4.120 -0.003 0.000 0.275 97 V C 0.649 176.808 176.094 0.109 0.000 1.043 97 V CA -0.261 62.071 62.300 0.053 0.000 0.925 97 V CB 0.897 32.699 31.823 -0.036 0.000 0.985 97 V HN 0.964 nan 8.190 nan 0.000 0.466 98 V N 2.287 122.290 119.914 0.147 0.000 3.204 98 V HA 0.693 4.811 4.120 -0.003 0.000 0.316 98 V C -0.192 176.018 176.094 0.193 0.000 1.160 98 V CA -1.160 61.240 62.300 0.167 0.000 1.044 98 V CB 1.824 33.727 31.823 0.133 0.000 1.136 98 V HN 0.727 nan 8.190 nan 0.000 0.455 99 K N 0.295 120.750 120.400 0.092 0.000 2.090 99 K HA 0.429 4.747 4.320 -0.003 0.000 0.250 99 K C -0.290 176.225 176.600 -0.141 0.000 1.004 99 K CA -0.690 55.538 56.287 -0.098 0.000 0.919 99 K CB 0.859 33.298 32.500 -0.101 0.000 1.045 99 K HN 0.686 nan 8.250 nan 0.000 0.471 100 K N 0.950 121.223 120.400 -0.212 0.000 2.284 100 K HA 0.216 4.534 4.320 -0.003 0.000 0.287 100 K C 0.038 176.562 176.600 -0.128 0.000 1.081 100 K CA 0.050 56.242 56.287 -0.159 0.000 0.910 100 K CB 1.306 33.713 32.500 -0.155 0.000 1.088 100 K HN 0.894 nan 8.250 nan 0.000 0.478 101 G N 2.488 111.216 108.800 -0.119 0.000 4.444 101 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.158 101 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.158 101 G C 0.424 175.276 174.900 -0.080 0.000 1.789 101 G CA -0.232 44.818 45.100 -0.084 0.000 0.886 101 G HN 0.723 nan 8.290 nan 0.000 0.284 102 G N 0.294 109.052 108.800 -0.069 0.000 2.690 102 G HA2 0.405 4.363 3.960 -0.003 0.000 0.239 102 G HA3 0.405 4.363 3.960 -0.003 0.000 0.239 102 G C 0.263 175.055 174.900 -0.180 0.000 1.233 102 G CA 1.033 46.112 45.100 -0.034 0.000 0.847 102 G HN 1.040 nan 8.290 nan 0.000 0.588 103 S N 0.385 116.029 115.700 -0.094 0.000 2.272 103 S HA 0.343 4.811 4.470 -0.003 0.000 0.207 103 S C -0.506 174.056 174.600 -0.064 0.000 1.336 103 S CA -0.615 57.507 58.200 -0.131 0.000 1.259 103 S CB -0.287 62.881 63.200 -0.053 0.000 1.130 103 S HN 0.568 nan 8.310 nan 0.000 0.444 104 F N -0.083 119.862 119.950 -0.008 0.000 2.509 104 F HA 0.868 5.393 4.527 -0.003 0.000 0.334 104 F C 0.189 175.990 175.800 0.001 0.000 1.060 104 F CA -0.974 57.021 58.000 -0.009 0.000 0.997 104 F CB 0.690 39.682 39.000 -0.013 0.000 1.271 104 F HN -0.069 nan 8.300 nan 0.000 0.488 105 Q N 0.308 120.269 119.800 0.267 0.000 3.156 105 Q HA 0.331 4.669 4.340 -0.003 0.000 0.301 105 Q C 0.637 176.769 176.000 0.220 0.000 1.026 105 Q CA -0.777 55.126 55.803 0.166 0.000 0.827 105 Q CB 1.291 30.078 28.738 0.081 0.000 1.490 105 Q HN 0.814 nan 8.270 nan 0.000 0.492 106 L N 1.751 123.066 121.223 0.153 0.000 2.201 106 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 106 L C 1.409 178.316 176.870 0.062 0.000 1.105 106 L CA 2.329 57.269 54.840 0.167 0.000 0.775 106 L CB -0.700 41.461 42.059 0.169 0.000 0.913 106 L HN 0.774 nan 8.230 nan 0.000 0.440 107 N N -1.473 117.207 118.700 -0.035 0.000 2.463 107 N HA -0.097 4.642 4.740 -0.003 0.000 0.181 107 N C 0.632 175.912 175.510 -0.382 0.000 1.078 107 N CA 0.622 53.444 53.050 -0.380 0.000 0.902 107 N CB -0.221 38.167 38.487 -0.165 0.000 0.970 107 N HN 0.447 nan 8.380 nan 0.000 0.451 108 E N 0.391 120.520 120.200 -0.118 0.000 2.411 108 E HA 0.150 4.499 4.350 -0.003 0.000 0.228 108 E C 0.324 176.842 176.600 -0.136 0.000 1.169 108 E CA -0.153 56.191 56.400 -0.094 0.000 1.421 108 E CB 0.232 29.948 29.700 0.026 0.000 1.333 108 E HN 0.479 nan 8.360 nan 0.000 0.434 109 L N 0.432 121.576 121.223 -0.132 0.000 2.592 109 L HA 0.068 4.406 4.340 -0.003 0.000 0.227 109 L C 1.259 177.809 176.870 -0.533 0.000 1.127 109 L CA 0.203 54.953 54.840 -0.150 0.000 0.884 109 L CB 0.057 42.247 42.059 0.218 0.000 1.065 109 L HN 0.287 nan 8.230 nan 0.000 0.457 110 Q N 0.729 120.055 119.800 -0.791 0.000 2.332 110 Q HA 0.200 4.538 4.340 -0.003 0.000 0.263 110 Q C 0.955 176.564 176.000 -0.652 0.000 0.979 110 Q CA 0.937 55.963 55.803 -1.296 0.000 0.885 110 Q CB 1.001 29.256 28.738 -0.805 0.000 1.218 110 Q HN 0.365 nan 8.270 nan 0.000 0.405 111 G N 2.684 111.157 108.800 -0.545 0.000 2.176 111 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.253 111 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.253 111 G C -0.455 174.342 174.900 -0.173 0.000 0.979 111 G CA 0.286 45.228 45.100 -0.263 0.000 0.641 111 G HN 0.488 nan 8.290 nan 0.000 0.530 112 L N -0.079 121.044 121.223 -0.168 0.000 2.335 112 L HA 0.753 5.092 4.340 -0.003 0.000 0.268 112 L C 0.526 177.439 176.870 0.071 0.000 1.016 112 L CA -0.761 54.018 54.840 -0.103 0.000 0.805 112 L CB 1.173 43.087 42.059 -0.241 0.000 1.311 112 L HN 0.094 nan 8.230 nan 0.000 0.456 113 K N 0.044 120.444 120.400 -0.000 0.000 2.182 113 K HA 0.616 4.934 4.320 -0.003 0.000 0.262 113 K C -0.964 175.562 176.600 -0.124 0.000 0.957 113 K CA -0.504 55.781 56.287 -0.003 0.000 0.842 113 K CB 1.678 34.167 32.500 -0.018 0.000 1.099 113 K HN 0.690 nan 8.250 nan 0.000 0.438 114 S N 0.113 115.657 115.700 -0.259 0.000 2.600 114 S HA 0.532 5.000 4.470 -0.003 0.000 0.300 114 S C -0.568 173.909 174.600 -0.205 0.000 1.087 114 S CA -0.830 57.099 58.200 -0.453 0.000 0.965 114 S CB 1.328 63.924 63.200 -1.007 0.000 1.089 114 S HN 0.611 nan 8.310 nan 0.000 0.496 115 c N 2.823 121.254 118.600 -0.281 0.000 2.534 115 c HA 0.515 5.083 4.570 -0.003 0.000 0.309 115 c C 0.029 174.096 174.090 -0.038 0.000 1.072 115 c CA -0.528 55.745 56.329 -0.094 0.000 1.441 115 c CB -1.301 41.105 42.510 -0.173 0.000 1.906 115 c HN 0.891 nan 8.230 nan 0.000 0.429 116 H N 0.648 119.749 119.070 0.053 0.000 2.508 116 H HA 0.272 4.826 4.556 -0.003 0.000 0.344 116 H C 1.204 176.608 175.328 0.126 0.000 1.192 116 H CA 0.081 56.245 56.048 0.193 0.000 1.290 116 H CB 1.683 31.640 29.762 0.326 0.000 1.571 116 H HN 0.582 nan 8.280 nan 0.000 0.555 117 T N -0.722 113.977 114.554 0.242 0.000 2.894 117 T HA 0.234 4.582 4.350 -0.003 0.000 0.258 117 T C 0.971 175.648 174.700 -0.039 0.000 1.043 117 T CA 0.559 62.663 62.100 0.006 0.000 1.141 117 T CB 0.245 69.043 68.868 -0.116 0.000 0.873 117 T HN 0.795 nan 8.240 nan 0.000 0.449 118 G N 0.339 109.230 108.800 0.152 0.000 2.328 118 G HA2 0.459 4.417 3.960 -0.003 0.000 0.295 118 G HA3 0.459 4.417 3.960 -0.003 0.000 0.295 118 G C -2.162 172.909 174.900 0.286 0.000 1.413 118 G CA -0.811 44.419 45.100 0.216 0.000 0.817 118 G HN 0.431 nan 8.290 nan 0.000 0.546 119 L N 0.427 121.829 121.223 0.298 0.000 2.350 119 L HA 0.695 5.033 4.340 -0.003 0.000 0.275 119 L C 1.573 178.404 176.870 -0.065 0.000 1.099 119 L CA 0.208 54.943 54.840 -0.175 0.000 0.808 119 L CB 0.588 42.477 42.059 -0.284 0.000 1.149 119 L HN 0.832 nan 8.230 nan 0.000 0.442 120 R N 1.021 121.371 120.500 -0.250 0.000 4.000 120 R HA -0.201 4.137 4.340 -0.003 0.000 0.348 120 R C -0.087 176.188 176.300 -0.042 0.000 1.204 120 R CA 0.879 56.892 56.100 -0.145 0.000 0.987 120 R CB -1.467 28.579 30.300 -0.423 0.000 1.446 120 R HN 0.599 nan 8.270 nan 0.000 0.555 121 R N -0.204 120.431 120.500 0.225 0.000 2.652 121 R HA 0.182 4.520 4.340 -0.003 0.000 0.271 121 R C 1.294 177.786 176.300 0.321 0.000 1.129 121 R CA 0.062 56.348 56.100 0.310 0.000 1.200 121 R CB 0.258 30.735 30.300 0.296 0.000 1.146 121 R HN -0.045 nan 8.270 nan 0.000 0.581 122 T N 0.800 115.555 114.554 0.336 0.000 2.739 122 T HA -0.041 4.307 4.350 -0.003 0.000 0.249 122 T C 1.756 176.583 174.700 0.212 0.000 1.050 122 T CA 1.379 63.657 62.100 0.297 0.000 1.165 122 T CB -0.235 68.805 68.868 0.286 0.000 0.872 122 T HN 0.683 nan 8.240 nan 0.000 0.411 123 A N 0.952 123.945 122.820 0.288 0.000 2.014 123 A HA 0.283 4.601 4.320 -0.003 0.000 0.218 123 A C 2.395 180.127 177.584 0.247 0.000 1.163 123 A CA 1.564 53.756 52.037 0.258 0.000 0.652 123 A CB -0.955 18.299 19.000 0.422 0.000 0.808 123 A HN 0.511 nan 8.150 nan 0.000 0.449 124 G N -2.429 106.547 108.800 0.293 0.000 2.459 124 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.213 124 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.213 124 G C 1.374 176.566 174.900 0.487 0.000 1.155 124 G CA 0.822 46.132 45.100 0.349 0.000 0.811 124 G HN 0.585 nan 8.290 nan 0.000 0.534 125 W N 0.097 121.505 121.300 0.180 0.000 4.271 125 W HA 0.096 4.755 4.660 -0.003 0.000 0.208 125 W C 1.623 178.175 176.519 0.056 0.000 0.940 125 W CA 0.098 57.532 57.345 0.148 0.000 2.040 125 W CB 0.070 29.602 29.460 0.120 0.000 0.875 125 W HN 0.064 nan 8.180 nan 0.000 0.877 126 N N 1.234 120.084 118.700 0.250 0.000 2.205 126 N HA -0.152 4.587 4.740 -0.003 0.000 0.186 126 N C 1.501 177.019 175.510 0.012 0.000 1.015 126 N CA 1.827 54.956 53.050 0.132 0.000 0.862 126 N CB -0.660 37.998 38.487 0.286 0.000 0.986 126 N HN 0.042 nan 8.380 nan 0.000 0.429 127 V N 0.986 120.894 119.914 -0.009 0.000 2.426 127 V HA -0.011 4.107 4.120 -0.003 0.000 0.242 127 V C -0.848 175.128 176.094 -0.197 0.000 1.036 127 V CA 1.085 63.340 62.300 -0.074 0.000 1.044 127 V CB -1.047 30.738 31.823 -0.063 0.000 0.688 127 V HN 0.150 nan 8.190 nan 0.000 0.462 128 P HA -0.107 nan 4.420 nan 0.000 0.216 128 P C 1.693 178.720 177.300 -0.454 0.000 1.150 128 P CA 1.309 64.058 63.100 -0.586 0.000 0.837 128 P CB -0.003 31.037 31.700 -1.100 0.000 0.786 129 I N -0.967 119.305 120.570 -0.497 0.000 2.546 129 I HA -0.040 4.128 4.170 -0.003 0.000 0.255 129 I C 2.310 178.212 176.117 -0.357 0.000 1.163 129 I CA 1.410 62.387 61.300 -0.539 0.000 1.457 129 I CB -2.098 35.342 38.000 -0.933 0.000 1.092 129 I HN -0.012 nan 8.210 nan 0.000 0.434 130 G N 0.007 108.646 108.800 -0.268 0.000 2.403 130 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.216 130 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.216 130 G C 1.640 176.454 174.900 -0.144 0.000 1.154 130 G CA 1.017 46.014 45.100 -0.172 0.000 0.784 130 G HN 0.328 nan 8.290 nan 0.000 0.538 131 T N 0.956 115.428 114.554 -0.136 0.000 2.985 131 T HA 0.115 4.463 4.350 -0.003 0.000 0.266 131 T C 1.932 176.593 174.700 -0.065 0.000 1.076 131 T CA 0.376 62.428 62.100 -0.080 0.000 1.135 131 T CB -0.020 68.813 68.868 -0.057 0.000 0.890 131 T HN 0.122 nan 8.240 nan 0.000 0.480 132 L N 0.717 121.875 121.223 -0.110 0.000 2.700 132 L HA 0.348 4.686 4.340 -0.003 0.000 0.234 132 L C 2.325 179.060 176.870 -0.225 0.000 1.156 132 L CA -0.098 54.708 54.840 -0.057 0.000 0.946 132 L CB -0.196 41.779 42.059 -0.141 0.000 1.216 132 L HN 0.089 nan 8.230 nan 0.000 0.493 133 R N 1.498 121.855 120.500 -0.238 0.000 2.096 133 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 133 R C -0.557 175.604 176.300 -0.231 0.000 1.127 133 R CA 1.480 57.453 56.100 -0.213 0.000 0.968 133 R CB -0.769 29.448 30.300 -0.137 0.000 0.861 133 R HN 0.200 nan 8.270 nan 0.000 0.440 134 P HA -0.106 nan 4.420 nan 0.000 0.217 134 P C 0.520 177.584 177.300 -0.393 0.000 1.150 134 P CA 1.242 64.085 63.100 -0.429 0.000 0.832 134 P CB -0.054 31.242 31.700 -0.674 0.000 0.787 135 F N -1.349 118.509 119.950 -0.154 0.000 2.407 135 F HA 0.003 4.528 4.527 -0.003 0.000 0.299 135 F C 2.019 177.690 175.800 -0.215 0.000 1.097 135 F CA 0.689 58.596 58.000 -0.155 0.000 1.422 135 F CB -1.429 37.465 39.000 -0.177 0.000 1.067 135 F HN -0.170 nan 8.300 nan 0.000 0.539 136 L N -0.276 120.844 121.223 -0.172 0.000 2.376 136 L HA -0.107 4.231 4.340 -0.003 0.000 0.219 136 L C 0.453 177.355 176.870 0.053 0.000 1.133 136 L CA 0.435 55.190 54.840 -0.142 0.000 0.816 136 L CB -0.651 41.295 42.059 -0.188 0.000 0.933 136 L HN 0.169 nan 8.230 nan 0.000 0.449 137 N N -0.695 118.045 118.700 0.066 0.000 2.714 137 N HA -0.237 4.501 4.740 -0.003 0.000 0.252 137 N C -0.622 174.985 175.510 0.161 0.000 1.014 137 N CA 0.680 53.785 53.050 0.091 0.000 0.735 137 N CB -1.207 37.335 38.487 0.092 0.000 0.924 137 N HN 0.413 nan 8.380 nan 0.000 0.540 138 W N 1.237 122.511 121.300 -0.044 0.000 2.272 138 W HA 0.322 4.980 4.660 -0.003 0.000 0.318 138 W C 1.683 178.187 176.519 -0.025 0.000 1.255 138 W CA 0.043 57.369 57.345 -0.030 0.000 1.200 138 W CB 0.447 29.879 29.460 -0.048 0.000 1.170 138 W HN 0.196 nan 8.180 nan 0.000 0.549 139 T N 2.442 116.789 114.554 -0.344 0.000 3.067 139 T HA 0.436 4.784 4.350 -0.003 0.000 0.261 139 T C 0.884 175.121 174.700 -0.772 0.000 1.110 139 T CA 0.625 62.472 62.100 -0.421 0.000 1.113 139 T CB -0.495 68.241 68.868 -0.220 0.000 0.917 139 T HN 1.305 nan 8.240 nan 0.000 0.499 140 G N 1.399 109.198 108.800 -1.669 0.000 2.462 140 G HA2 0.158 4.116 3.960 -0.003 0.000 0.685 140 G HA3 0.158 4.116 3.960 -0.003 0.000 0.685 140 G C -2.699 171.703 174.900 -0.829 0.000 1.295 140 G CA -0.702 43.454 45.100 -1.574 0.000 0.941 140 G HN 0.188 nan 8.290 nan 0.000 0.554 141 P HA -0.156 nan 4.420 nan 0.000 0.283 141 P C -1.188 176.160 177.300 0.080 0.000 1.799 141 P CA 1.884 64.993 63.100 0.016 0.000 1.596 141 P CB -0.604 31.088 31.700 -0.014 0.000 0.399 142 P HA -0.270 nan 4.420 nan 0.000 0.237 142 P C 0.152 177.554 177.300 0.170 0.000 1.091 142 P CA 1.956 65.117 63.100 0.102 0.000 1.015 142 P CB -0.738 30.999 31.700 0.061 0.000 0.745 143 E N 0.866 121.181 120.200 0.191 0.000 2.752 143 E HA -0.050 4.298 4.350 -0.003 0.000 0.241 143 E C -2.058 174.802 176.600 0.435 0.000 1.016 143 E CA -1.237 55.339 56.400 0.294 0.000 0.952 143 E CB -0.141 29.749 29.700 0.315 0.000 0.921 143 E HN 0.154 nan 8.360 nan 0.000 0.515 144 P HA -0.077 nan 4.420 nan 0.000 0.269 144 P C 0.704 178.013 177.300 0.015 0.000 1.209 144 P CA -0.386 62.844 63.100 0.216 0.000 0.776 144 P CB 0.561 32.386 31.700 0.208 0.000 0.876 145 I N 2.306 122.653 120.570 -0.371 0.000 2.335 145 I HA -0.211 3.957 4.170 -0.003 0.000 0.251 145 I C 1.455 177.281 176.117 -0.486 0.000 1.129 145 I CA 1.806 62.501 61.300 -1.010 0.000 1.402 145 I CB -0.921 36.472 38.000 -1.012 0.000 1.069 145 I HN 0.436 nan 8.210 nan 0.000 0.424 146 E N 0.681 120.700 120.200 -0.302 0.000 2.171 146 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 146 E C 2.232 178.578 176.600 -0.422 0.000 0.997 146 E CA 1.594 57.775 56.400 -0.365 0.000 0.810 146 E CB -0.247 28.912 29.700 -0.902 0.000 0.738 146 E HN 0.576 nan 8.360 nan 0.000 0.467 147 A N 0.661 123.295 122.820 -0.310 0.000 1.968 147 A HA 0.031 4.349 4.320 -0.003 0.000 0.217 147 A C 2.285 179.890 177.584 0.035 0.000 1.169 147 A CA 1.406 53.431 52.037 -0.020 0.000 0.638 147 A CB -0.444 18.673 19.000 0.195 0.000 0.812 147 A HN 0.289 nan 8.150 nan 0.000 0.446 148 A N -0.744 122.054 122.820 -0.036 0.000 2.016 148 A HA 0.170 4.488 4.320 -0.003 0.000 0.217 148 A C 2.057 179.653 177.584 0.020 0.000 1.162 148 A CA 1.380 53.428 52.037 0.018 0.000 0.662 148 A CB -0.459 18.514 19.000 -0.044 0.000 0.812 148 A HN 0.310 nan 8.150 nan 0.000 0.450 149 V N -0.361 119.546 119.914 -0.012 0.000 2.488 149 V HA -0.131 3.987 4.120 -0.003 0.000 0.246 149 V C 2.959 179.196 176.094 0.239 0.000 1.046 149 V CA 1.490 63.852 62.300 0.104 0.000 1.053 149 V CB -0.882 31.009 31.823 0.113 0.000 0.679 149 V HN 0.563 nan 8.190 nan 0.000 0.458 150 A N 0.189 123.109 122.820 0.166 0.000 1.972 150 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 150 A C 2.355 180.047 177.584 0.180 0.000 1.169 150 A CA 1.617 53.769 52.037 0.191 0.000 0.635 150 A CB -0.409 18.694 19.000 0.172 0.000 0.810 150 A HN 0.525 nan 8.150 nan 0.000 0.446 151 R N -2.495 118.101 120.500 0.160 0.000 2.161 151 R HA 0.069 4.407 4.340 -0.003 0.000 0.213 151 R C 1.846 178.221 176.300 0.124 0.000 1.055 151 R CA 0.952 57.132 56.100 0.133 0.000 0.996 151 R CB -0.292 30.086 30.300 0.130 0.000 0.901 151 R HN 0.578 nan 8.270 nan 0.000 0.456 152 F N 1.048 120.975 119.950 -0.039 0.000 2.053 152 F HA 0.011 4.536 4.527 -0.003 0.000 0.292 152 F C 0.420 176.086 175.800 -0.223 0.000 1.125 152 F CA 0.788 58.674 58.000 -0.189 0.000 1.193 152 F CB -0.127 38.667 39.000 -0.342 0.000 0.996 152 F HN -0.276 nan 8.300 nan 0.000 0.470 153 F N 1.245 121.254 119.950 0.099 0.000 2.427 153 F HA 0.168 4.693 4.527 -0.003 0.000 0.352 153 F C 1.818 177.618 175.800 -0.001 0.000 1.100 153 F CA 0.024 58.021 58.000 -0.005 0.000 1.191 153 F CB 0.646 39.735 39.000 0.148 0.000 1.128 153 F HN 0.046 nan 8.300 nan 0.000 0.533 154 S N 2.027 117.798 115.700 0.118 0.000 2.383 154 S HA 0.141 4.609 4.470 -0.003 0.000 0.229 154 S C 0.694 175.359 174.600 0.108 0.000 1.030 154 S CA 0.663 58.908 58.200 0.075 0.000 1.002 154 S CB -0.260 62.954 63.200 0.024 0.000 0.829 154 S HN 0.837 nan 8.310 nan 0.000 0.467 155 A N -0.179 122.719 122.820 0.129 0.000 2.601 155 A HA 0.733 5.051 4.320 -0.003 0.000 0.291 155 A C -0.626 177.017 177.584 0.099 0.000 1.075 155 A CA -0.266 51.838 52.037 0.111 0.000 0.671 155 A CB 1.048 20.093 19.000 0.076 0.000 1.277 155 A HN 1.232 nan 8.150 nan 0.000 0.417 156 S N -1.332 114.419 115.700 0.084 0.000 2.627 156 S HA 0.569 5.037 4.470 -0.003 0.000 0.268 156 S C -1.126 173.522 174.600 0.079 0.000 1.130 156 S CA -0.228 58.002 58.200 0.051 0.000 0.819 156 S CB 0.748 63.948 63.200 -0.001 0.000 1.100 156 S HN 2.265 nan 8.310 nan 0.000 0.465 157 c N 2.184 120.845 118.600 0.103 0.000 2.293 157 c HA 0.807 5.376 4.570 -0.003 0.000 0.323 157 c C -0.742 173.422 174.090 0.124 0.000 1.240 157 c CA -0.099 56.309 56.329 0.132 0.000 1.497 157 c CB -0.642 41.992 42.510 0.208 0.000 2.171 157 c HN 0.725 nan 8.230 nan 0.000 0.465 158 V N 9.047 129.004 119.914 0.071 0.000 2.320 158 V HA 0.328 4.446 4.120 -0.003 0.000 0.268 158 V C -2.126 174.016 176.094 0.079 0.000 1.021 158 V CA -1.214 61.111 62.300 0.042 0.000 0.813 158 V CB 1.080 32.836 31.823 -0.111 0.000 1.054 158 V HN 0.752 nan 8.190 nan 0.000 0.444 159 P HA 0.180 nan 4.420 nan 0.000 0.266 159 P C 1.187 178.660 177.300 0.289 0.000 1.193 159 P CA 1.698 64.918 63.100 0.200 0.000 0.770 159 P CB 0.682 32.550 31.700 0.280 0.000 0.836 160 G N 0.910 109.884 108.800 0.290 0.000 2.268 160 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.240 160 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.240 160 G C 0.514 175.473 174.900 0.098 0.000 1.010 160 G CA 0.087 45.361 45.100 0.289 0.000 0.618 160 G HN 0.860 nan 8.290 nan 0.000 0.516 161 A N 0.232 123.085 122.820 0.055 0.000 2.406 161 A HA 0.491 4.809 4.320 -0.003 0.000 0.243 161 A C 0.291 177.940 177.584 0.107 0.000 1.082 161 A CA 0.874 52.937 52.037 0.045 0.000 0.786 161 A CB 0.197 19.211 19.000 0.023 0.000 1.029 161 A HN 0.631 nan 8.150 nan 0.000 0.495 162 D N 0.195 120.701 120.400 0.176 0.000 2.339 162 D HA 0.152 4.790 4.640 -0.003 0.000 0.256 162 D C 1.435 177.776 176.300 0.068 0.000 1.214 162 D CA 0.050 54.098 54.000 0.079 0.000 0.877 162 D CB 0.813 41.607 40.800 -0.009 0.000 1.111 162 D HN 0.534 nan 8.370 nan 0.000 0.478 163 K N 2.447 122.869 120.400 0.037 0.000 2.148 163 K HA -0.066 4.252 4.320 -0.003 0.000 0.204 163 K C 1.665 178.266 176.600 0.003 0.000 1.050 163 K CA 1.033 57.343 56.287 0.038 0.000 0.942 163 K CB -0.116 32.400 32.500 0.027 0.000 0.724 163 K HN 0.383 nan 8.250 nan 0.000 0.446 164 G N 1.039 109.812 108.800 -0.045 0.000 2.394 164 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.214 164 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.214 164 G C 1.487 176.303 174.900 -0.140 0.000 1.176 164 G CA 0.397 45.452 45.100 -0.074 0.000 0.786 164 G HN 0.395 nan 8.290 nan 0.000 0.533 165 Q N -0.909 118.715 119.800 -0.294 0.000 2.137 165 Q HA 0.090 4.428 4.340 -0.003 0.000 0.198 165 Q C -0.080 175.584 176.000 -0.561 0.000 0.960 165 Q CA 0.501 55.974 55.803 -0.551 0.000 0.847 165 Q CB 0.127 28.325 28.738 -0.901 0.000 0.915 165 Q HN 0.454 nan 8.270 nan 0.000 0.448 166 F N -0.407 119.562 119.950 0.031 0.000 2.550 166 F HA 0.356 4.881 4.527 -0.003 0.000 0.348 166 F C -2.100 173.725 175.800 0.042 0.000 1.219 166 F CA -2.505 55.521 58.000 0.043 0.000 1.203 166 F CB 1.171 40.198 39.000 0.044 0.000 1.436 166 F HN 0.005 nan 8.300 nan 0.000 0.541 167 P HA -0.070 nan 4.420 nan 0.000 0.223 167 P C 1.381 178.755 177.300 0.122 0.000 1.151 167 P CA 1.079 64.244 63.100 0.108 0.000 0.787 167 P CB 0.389 32.131 31.700 0.070 0.000 0.788 168 N N -0.546 118.244 118.700 0.150 0.000 2.309 168 N HA -0.046 4.692 4.740 -0.003 0.000 0.182 168 N C 1.359 176.954 175.510 0.142 0.000 1.018 168 N CA 0.761 53.894 53.050 0.140 0.000 0.876 168 N CB -0.714 37.865 38.487 0.153 0.000 0.972 168 N HN 0.092 nan 8.380 nan 0.000 0.434 169 L N -0.995 120.321 121.223 0.156 0.000 2.599 169 L HA 0.076 4.415 4.340 -0.003 0.000 0.230 169 L C 0.420 177.347 176.870 0.095 0.000 1.141 169 L CA 0.141 55.052 54.840 0.119 0.000 0.877 169 L CB 0.089 42.208 42.059 0.098 0.000 1.009 169 L HN 0.259 nan 8.230 nan 0.000 0.447 170 c N -1.887 116.774 118.600 0.101 0.000 3.386 170 c HA 0.199 4.767 4.570 -0.003 0.000 0.279 170 c C 2.273 176.411 174.090 0.081 0.000 1.508 170 c CA -0.668 55.714 56.329 0.087 0.000 1.801 170 c CB -0.229 42.328 42.510 0.078 0.000 2.798 170 c HN 0.387 nan 8.230 nan 0.000 0.605 171 R N 1.485 122.036 120.500 0.084 0.000 2.075 171 R HA 0.076 4.414 4.340 -0.003 0.000 0.232 171 R C 1.633 177.981 176.300 0.081 0.000 1.126 171 R CA 1.530 57.675 56.100 0.075 0.000 0.963 171 R CB -0.160 30.184 30.300 0.073 0.000 0.858 171 R HN 0.530 nan 8.270 nan 0.000 0.435 172 L N -0.548 120.735 121.223 0.100 0.000 2.592 172 L HA 0.214 4.552 4.340 -0.003 0.000 0.227 172 L C 0.273 177.267 176.870 0.206 0.000 1.127 172 L CA -0.610 54.311 54.840 0.134 0.000 0.884 172 L CB 0.002 42.135 42.059 0.123 0.000 1.065 172 L HN 0.079 nan 8.230 nan 0.000 0.457 173 c N 1.546 120.241 118.600 0.159 0.000 2.657 173 c HA 0.254 4.822 4.570 -0.003 0.000 0.420 173 c C 1.577 175.656 174.090 -0.019 0.000 1.323 173 c CA -0.059 56.344 56.329 0.125 0.000 1.894 173 c CB 0.419 42.977 42.510 0.081 0.000 2.681 173 c HN 0.564 nan 8.230 nan 0.000 0.613 174 A N 2.513 125.189 122.820 -0.241 0.000 2.708 174 A HA 0.524 4.842 4.320 -0.003 0.000 0.293 174 A C 0.855 178.318 177.584 -0.202 0.000 1.303 174 A CA 0.210 52.077 52.037 -0.283 0.000 0.949 174 A CB -0.462 18.205 19.000 -0.555 0.000 1.121 174 A HN 1.045 nan 8.150 nan 0.000 0.542 175 G N -0.188 108.536 108.800 -0.127 0.000 2.562 175 G HA2 0.458 4.416 3.960 -0.003 0.000 0.275 175 G HA3 0.458 4.416 3.960 -0.003 0.000 0.275 175 G C 0.031 174.893 174.900 -0.064 0.000 1.196 175 G CA 0.157 45.202 45.100 -0.092 0.000 0.908 175 G HN 0.440 nan 8.290 nan 0.000 0.524 176 T N -1.313 113.210 114.554 -0.052 0.000 2.772 176 T HA 0.606 4.955 4.350 -0.003 0.000 0.288 176 T C 1.032 175.715 174.700 -0.028 0.000 0.994 176 T CA 0.382 62.459 62.100 -0.038 0.000 0.951 176 T CB 1.050 69.897 68.868 -0.036 0.000 0.933 176 T HN 2.081 nan 8.240 nan 0.000 0.447 177 G N 3.461 112.249 108.800 -0.021 0.000 2.595 177 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.297 177 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.297 177 G C 0.671 175.561 174.900 -0.016 0.000 1.181 177 G CA 0.161 45.251 45.100 -0.016 0.000 0.963 177 G HN 0.656 nan 8.290 nan 0.000 0.541 178 E N 1.656 121.845 120.200 -0.017 0.000 2.502 178 E HA 0.063 4.412 4.350 -0.003 0.000 0.194 178 E C 1.594 178.180 176.600 -0.022 0.000 1.062 178 E CA 0.050 56.440 56.400 -0.017 0.000 0.867 178 E CB -0.029 29.662 29.700 -0.016 0.000 0.888 178 E HN 0.413 nan 8.360 nan 0.000 0.510 179 N N 1.200 119.882 118.700 -0.029 0.000 2.299 179 N HA -0.039 4.699 4.740 -0.003 0.000 0.187 179 N C 0.491 175.977 175.510 -0.041 0.000 1.099 179 N CA 0.148 53.173 53.050 -0.041 0.000 0.867 179 N CB 0.388 38.847 38.487 -0.048 0.000 0.974 179 N HN -0.038 nan 8.380 nan 0.000 0.477 180 K N 0.840 121.223 120.400 -0.028 0.000 2.383 180 K HA 0.061 4.380 4.320 -0.003 0.000 0.286 180 K C 0.319 176.919 176.600 0.001 0.000 1.051 180 K CA 0.079 56.355 56.287 -0.019 0.000 0.974 180 K CB -0.104 32.388 32.500 -0.014 0.000 0.968 180 K HN 0.156 nan 8.250 nan 0.000 0.475 181 c N 3.236 121.845 118.600 0.015 0.000 4.588 181 c HA -0.091 4.477 4.570 -0.003 0.000 0.295 181 c C 0.167 174.281 174.090 0.039 0.000 1.316 181 c CA 0.429 56.785 56.329 0.045 0.000 2.041 181 c CB -2.386 40.156 42.510 0.053 0.000 1.224 181 c HN 0.890 nan 8.230 nan 0.000 0.779 182 A N -0.090 122.727 122.820 -0.006 0.000 2.306 182 A HA 0.758 5.076 4.320 -0.003 0.000 0.330 182 A C -0.451 177.053 177.584 -0.133 0.000 1.146 182 A CA -0.275 51.738 52.037 -0.040 0.000 0.827 182 A CB 0.395 19.348 19.000 -0.079 0.000 1.178 182 A HN 0.995 nan 8.150 nan 0.000 0.490 183 F N 2.774 122.555 119.950 -0.283 0.000 2.606 183 F HA 0.407 4.932 4.527 -0.003 0.000 0.347 183 F C 0.744 175.992 175.800 -0.920 0.000 1.207 183 F CA 0.730 58.430 58.000 -0.500 0.000 1.306 183 F CB -0.229 38.685 39.000 -0.144 0.000 1.657 183 F HN 0.656 nan 8.300 nan 0.000 0.606 184 S N -1.292 113.665 115.700 -1.238 0.000 2.636 184 S HA 0.243 4.711 4.470 -0.003 0.000 0.268 184 S C 0.473 174.687 174.600 -0.642 0.000 1.159 184 S CA -0.605 57.069 58.200 -0.877 0.000 0.815 184 S CB 1.147 64.148 63.200 -0.331 0.000 1.130 184 S HN -0.057 nan 8.310 nan 0.000 0.471 185 S N 0.700 116.270 115.700 -0.215 0.000 2.507 185 S HA -0.068 4.400 4.470 -0.003 0.000 0.235 185 S C 1.700 176.278 174.600 -0.036 0.000 0.988 185 S CA 0.822 59.022 58.200 0.000 0.000 0.944 185 S CB -0.388 62.841 63.200 0.048 0.000 0.762 185 S HN 0.559 nan 8.310 nan 0.000 0.526 186 Q N 1.056 120.798 119.800 -0.098 0.000 2.119 186 Q HA -0.040 4.298 4.340 -0.003 0.000 0.201 186 Q C 1.027 176.984 176.000 -0.072 0.000 0.972 186 Q CA 0.893 56.653 55.803 -0.073 0.000 0.847 186 Q CB -0.343 28.348 28.738 -0.078 0.000 0.903 186 Q HN 0.583 nan 8.270 nan 0.000 0.433 187 E N 1.620 121.764 120.200 -0.094 0.000 2.129 187 E HA 0.060 4.408 4.350 -0.003 0.000 0.283 187 E C -2.039 174.554 176.600 -0.012 0.000 1.080 187 E CA -1.846 54.515 56.400 -0.064 0.000 0.867 187 E CB 1.235 30.902 29.700 -0.055 0.000 1.056 187 E HN -0.127 nan 8.360 nan 0.000 0.404 188 P HA -0.163 nan 4.420 nan 0.000 0.216 188 P C -0.423 176.931 177.300 0.090 0.000 1.150 188 P CA 1.230 64.284 63.100 -0.077 0.000 0.843 188 P CB 0.035 31.568 31.700 -0.278 0.000 0.787 189 Y N -0.944 119.400 120.300 0.073 0.000 2.832 189 Y HA 0.403 4.951 4.550 -0.003 0.000 0.372 189 Y C 0.008 175.979 175.900 0.119 0.000 1.238 189 Y CA -1.779 56.365 58.100 0.073 0.000 1.713 189 Y CB -1.166 37.325 38.460 0.052 0.000 1.809 189 Y HN -0.123 nan 8.280 nan 0.000 0.472 190 F N 0.177 120.174 119.950 0.078 0.000 2.540 190 F HA 0.680 5.205 4.527 -0.003 0.000 0.317 190 F C 0.301 176.057 175.800 -0.073 0.000 1.104 190 F CA -0.719 57.251 58.000 -0.050 0.000 0.913 190 F CB 1.398 40.323 39.000 -0.126 0.000 1.170 190 F HN 0.133 nan 8.300 nan 0.000 0.450 191 S N 3.476 118.522 115.700 -1.091 0.000 3.914 191 S HA -0.267 4.201 4.470 -0.003 0.000 0.674 191 S C 0.554 174.955 174.600 -0.332 0.000 1.528 191 S CA 0.402 58.073 58.200 -0.882 0.000 1.636 191 S CB -0.752 61.969 63.200 -0.798 0.000 0.356 191 S HN 0.838 nan 8.310 nan 0.000 1.280 192 Y N 1.134 121.328 120.300 -0.178 0.000 2.062 192 Y HA -0.178 4.370 4.550 -0.003 0.000 0.276 192 Y C 2.977 178.852 175.900 -0.041 0.000 1.189 192 Y CA 2.159 60.202 58.100 -0.095 0.000 1.130 192 Y CB -1.158 37.229 38.460 -0.122 0.000 0.959 192 Y HN 0.550 nan 8.280 nan 0.000 0.499 193 S N -0.647 115.133 115.700 0.133 0.000 2.406 193 S HA -0.069 4.399 4.470 -0.003 0.000 0.228 193 S C 2.329 177.009 174.600 0.134 0.000 1.020 193 S CA 0.861 59.141 58.200 0.133 0.000 0.965 193 S CB -0.734 62.524 63.200 0.096 0.000 0.798 193 S HN 0.651 nan 8.310 nan 0.000 0.488 194 G N 1.060 109.921 108.800 0.102 0.000 2.394 194 G HA2 0.004 3.962 3.960 -0.003 0.000 0.215 194 G HA3 0.004 3.962 3.960 -0.003 0.000 0.215 194 G C 1.466 176.445 174.900 0.133 0.000 1.165 194 G CA 0.729 45.926 45.100 0.162 0.000 0.784 194 G HN 0.544 nan 8.290 nan 0.000 0.535 195 A N -0.079 122.785 122.820 0.072 0.000 2.066 195 A HA 0.201 4.519 4.320 -0.003 0.000 0.218 195 A C 1.994 179.583 177.584 0.008 0.000 1.157 195 A CA 1.092 53.139 52.037 0.016 0.000 0.670 195 A CB -0.377 18.653 19.000 0.049 0.000 0.804 195 A HN 0.376 nan 8.150 nan 0.000 0.453 196 F N 0.200 120.080 119.950 -0.116 0.000 2.416 196 F HA 0.166 4.691 4.527 -0.003 0.000 0.296 196 F C 1.838 177.539 175.800 -0.165 0.000 1.099 196 F CA 1.064 58.970 58.000 -0.157 0.000 1.427 196 F CB -0.086 38.818 39.000 -0.160 0.000 1.079 196 F HN 0.122 nan 8.300 nan 0.000 0.536 197 K N -0.639 119.626 120.400 -0.226 0.000 2.217 197 K HA -0.169 4.149 4.320 -0.003 0.000 0.202 197 K C 2.377 178.682 176.600 -0.490 0.000 1.051 197 K CA 1.153 57.284 56.287 -0.260 0.000 0.952 197 K CB -0.592 31.933 32.500 0.042 0.000 0.736 197 K HN 0.434 nan 8.250 nan 0.000 0.453 198 c N 0.711 118.838 118.600 -0.788 0.000 2.457 198 c HA -0.031 4.537 4.570 -0.003 0.000 0.278 198 c C 2.437 176.219 174.090 -0.514 0.000 1.309 198 c CA 0.335 55.961 56.329 -1.172 0.000 1.735 198 c CB -0.757 41.219 42.510 -0.890 0.000 1.992 198 c HN 0.502 nan 8.230 nan 0.000 0.493 199 L N 0.979 121.999 121.223 -0.338 0.000 2.109 199 L HA 0.074 4.412 4.340 -0.003 0.000 0.207 199 L C 2.779 179.539 176.870 -0.184 0.000 1.086 199 L CA 1.641 56.373 54.840 -0.180 0.000 0.760 199 L CB -0.920 41.107 42.059 -0.053 0.000 0.910 199 L HN 0.265 nan 8.230 nan 0.000 0.437 200 R N -0.388 119.917 120.500 -0.325 0.000 2.070 200 R HA -0.159 4.179 4.340 -0.003 0.000 0.233 200 R C 1.754 177.973 176.300 -0.135 0.000 1.137 200 R CA 1.779 57.720 56.100 -0.266 0.000 0.945 200 R CB -0.404 29.654 30.300 -0.403 0.000 0.845 200 R HN 0.420 nan 8.270 nan 0.000 0.430 201 D N -1.129 119.195 120.400 -0.128 0.000 2.310 201 D HA -0.045 4.593 4.640 -0.003 0.000 0.212 201 D C 1.021 177.299 176.300 -0.037 0.000 0.965 201 D CA 1.350 55.325 54.000 -0.041 0.000 0.879 201 D CB 0.032 40.859 40.800 0.045 0.000 0.921 201 D HN 0.557 nan 8.370 nan 0.000 0.510 202 G N 0.163 108.921 108.800 -0.069 0.000 2.137 202 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.237 202 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.237 202 G C 1.139 176.018 174.900 -0.034 0.000 1.002 202 G CA 0.683 45.756 45.100 -0.045 0.000 0.702 202 G HN 0.504 nan 8.290 nan 0.000 0.515 203 A N -0.408 122.382 122.820 -0.050 0.000 1.854 203 A HA 0.547 4.866 4.320 -0.003 0.000 0.214 203 A C 1.922 179.484 177.584 -0.038 0.000 1.192 203 A CA 2.247 54.275 52.037 -0.015 0.000 0.611 203 A CB -0.403 18.613 19.000 0.026 0.000 0.832 203 A HN 1.853 nan 8.150 nan 0.000 0.442 204 G N -1.964 106.783 108.800 -0.088 0.000 2.511 204 G HA2 0.444 4.402 3.960 -0.003 0.000 0.316 204 G HA3 0.444 4.402 3.960 -0.003 0.000 0.316 204 G C -0.286 174.568 174.900 -0.076 0.000 1.210 204 G CA 0.067 45.111 45.100 -0.093 0.000 0.969 204 G HN 0.182 nan 8.290 nan 0.000 0.492 205 D N -1.644 118.706 120.400 -0.084 0.000 2.455 205 D HA 0.079 4.717 4.640 -0.003 0.000 0.228 205 D C 0.277 176.583 176.300 0.011 0.000 1.070 205 D CA 0.465 54.449 54.000 -0.026 0.000 0.881 205 D CB 1.502 42.248 40.800 -0.091 0.000 1.087 205 D HN 0.119 nan 8.370 nan 0.000 0.498 206 V N 0.364 120.203 119.914 -0.124 0.000 2.876 206 V HA 0.724 4.842 4.120 -0.003 0.000 0.312 206 V C -1.717 174.122 176.094 -0.425 0.000 1.085 206 V CA -0.668 61.506 62.300 -0.210 0.000 0.945 206 V CB 2.011 33.680 31.823 -0.257 0.000 1.017 206 V HN 0.050 nan 8.190 nan 0.000 0.428 207 A N 5.594 128.185 122.820 -0.382 0.000 2.410 207 A HA 0.751 5.069 4.320 -0.003 0.000 0.289 207 A C -1.145 176.259 177.584 -0.300 0.000 1.200 207 A CA -0.389 51.442 52.037 -0.343 0.000 0.751 207 A CB 0.447 19.396 19.000 -0.084 0.000 1.161 207 A HN 0.701 nan 8.150 nan 0.000 0.459 208 F N 3.766 123.660 119.950 -0.094 0.000 2.468 208 F HA 0.464 4.989 4.527 -0.003 0.000 0.356 208 F C 0.624 176.448 175.800 0.041 0.000 1.167 208 F CA -0.332 57.637 58.000 -0.052 0.000 1.135 208 F CB -0.409 38.501 39.000 -0.150 0.000 1.197 208 F HN 0.515 nan 8.300 nan 0.000 0.569 209 I N -0.135 120.561 120.570 0.210 0.000 3.516 209 I HA 0.643 4.811 4.170 -0.003 0.000 0.307 209 I C -0.182 176.024 176.117 0.148 0.000 1.157 209 I CA -1.763 59.664 61.300 0.212 0.000 0.983 209 I CB 1.746 39.799 38.000 0.088 0.000 1.351 209 I HN 0.314 nan 8.210 nan 0.000 0.484 210 R N 1.206 121.709 120.500 0.005 0.000 2.546 210 R HA 0.220 4.559 4.340 -0.003 0.000 0.266 210 R C 0.900 177.084 176.300 -0.195 0.000 1.086 210 R CA -0.139 55.898 56.100 -0.105 0.000 1.160 210 R CB 0.799 30.799 30.300 -0.501 0.000 1.138 210 R HN 0.851 nan 8.270 nan 0.000 0.567 211 E N 1.137 121.225 120.200 -0.188 0.000 2.107 211 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 211 E C 1.242 177.665 176.600 -0.296 0.000 0.982 211 E CA 1.885 58.108 56.400 -0.296 0.000 0.809 211 E CB -0.381 28.967 29.700 -0.585 0.000 0.756 211 E HN 0.678 nan 8.360 nan 0.000 0.459 212 S N -0.090 115.417 115.700 -0.321 0.000 2.607 212 S HA 0.019 4.487 4.470 -0.003 0.000 0.224 212 S C 1.713 176.186 174.600 -0.213 0.000 0.969 212 S CA 0.796 58.885 58.200 -0.185 0.000 0.927 212 S CB -0.401 62.604 63.200 -0.325 0.000 0.772 212 S HN 0.210 nan 8.310 nan 0.000 0.533 213 T N 1.682 116.017 114.554 -0.366 0.000 2.867 213 T HA 0.009 4.357 4.350 -0.003 0.000 0.268 213 T C 1.698 176.058 174.700 -0.568 0.000 1.057 213 T CA 1.167 63.020 62.100 -0.412 0.000 1.136 213 T CB -0.395 68.226 68.868 -0.411 0.000 0.874 213 T HN 0.340 nan 8.240 nan 0.000 0.466 214 V N 0.409 119.850 119.914 -0.788 0.000 2.871 214 V HA 0.026 4.144 4.120 -0.003 0.000 0.256 214 V C 1.556 177.280 176.094 -0.615 0.000 1.082 214 V CA 1.315 63.018 62.300 -0.995 0.000 1.105 214 V CB -0.606 30.556 31.823 -1.102 0.000 0.713 214 V HN 0.509 nan 8.190 nan 0.000 0.473 215 F N 0.144 119.928 119.950 -0.276 0.000 2.473 215 F HA 0.117 4.642 4.527 -0.003 0.000 0.294 215 F C 2.330 178.049 175.800 -0.135 0.000 1.103 215 F CA 1.010 58.910 58.000 -0.167 0.000 1.442 215 F CB -0.043 38.859 39.000 -0.163 0.000 1.097 215 F HN 0.173 nan 8.300 nan 0.000 0.547 216 E N 0.155 120.346 120.200 -0.014 0.000 2.158 216 E HA -0.131 4.218 4.350 -0.003 0.000 0.191 216 E C 1.094 177.688 176.600 -0.009 0.000 0.982 216 E CA 1.140 57.521 56.400 -0.032 0.000 0.823 216 E CB 0.002 29.649 29.700 -0.087 0.000 0.766 216 E HN 0.326 nan 8.360 nan 0.000 0.468 217 D N -0.217 120.182 120.400 -0.001 0.000 2.338 217 D HA 0.070 4.708 4.640 -0.003 0.000 0.208 217 D C 0.279 176.623 176.300 0.074 0.000 0.997 217 D CA 0.385 54.426 54.000 0.068 0.000 0.880 217 D CB 0.461 41.371 40.800 0.183 0.000 0.980 217 D HN 0.058 nan 8.370 nan 0.000 0.509 218 L N 1.556 122.813 121.223 0.057 0.000 2.275 218 L HA 0.243 4.581 4.340 -0.003 0.000 0.288 218 L C 1.522 178.418 176.870 0.043 0.000 1.046 218 L CA -0.414 54.458 54.840 0.054 0.000 0.805 218 L CB 1.848 43.938 42.059 0.052 0.000 1.193 218 L HN -0.083 nan 8.230 nan 0.000 0.426 219 S N 1.546 117.272 115.700 0.043 0.000 2.317 219 S HA -0.068 4.400 4.470 -0.003 0.000 0.212 219 S C 0.339 174.966 174.600 0.045 0.000 1.030 219 S CA 0.237 58.461 58.200 0.040 0.000 0.970 219 S CB -0.443 62.776 63.200 0.031 0.000 0.928 219 S HN 0.759 nan 8.310 nan 0.000 0.451 220 D N 2.038 122.463 120.400 0.043 0.000 2.304 220 D HA 0.218 4.856 4.640 -0.003 0.000 0.247 220 D C 0.671 177.002 176.300 0.052 0.000 1.089 220 D CA -0.561 53.464 54.000 0.043 0.000 0.910 220 D CB 0.366 41.187 40.800 0.034 0.000 1.199 220 D HN 0.589 nan 8.370 nan 0.000 0.426 221 E N 0.552 120.785 120.200 0.055 0.000 2.472 221 E HA -0.103 4.245 4.350 -0.003 0.000 0.200 221 E C 1.419 178.050 176.600 0.053 0.000 1.046 221 E CA 0.635 57.073 56.400 0.064 0.000 0.871 221 E CB -0.217 29.523 29.700 0.067 0.000 0.806 221 E HN 0.514 nan 8.360 nan 0.000 0.533 222 A N 1.821 124.667 122.820 0.043 0.000 1.930 222 A HA -0.166 4.152 4.320 -0.003 0.000 0.215 222 A C 2.090 179.701 177.584 0.044 0.000 1.176 222 A CA 1.205 53.263 52.037 0.035 0.000 0.632 222 A CB -0.269 18.746 19.000 0.025 0.000 0.819 222 A HN 0.245 nan 8.150 nan 0.000 0.445 223 E N -0.100 120.137 120.200 0.061 0.000 2.150 223 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 223 E C 2.127 178.832 176.600 0.175 0.000 0.985 223 E CA 0.746 57.205 56.400 0.099 0.000 0.814 223 E CB -0.041 29.719 29.700 0.100 0.000 0.752 223 E HN 0.570 nan 8.360 nan 0.000 0.466 224 R N 0.294 120.869 120.500 0.124 0.000 2.148 224 R HA -0.091 4.247 4.340 -0.003 0.000 0.227 224 R C 0.970 177.355 176.300 0.142 0.000 1.103 224 R CA 1.286 57.459 56.100 0.122 0.000 0.983 224 R CB -0.113 30.174 30.300 -0.022 0.000 0.874 224 R HN 0.124 nan 8.270 nan 0.000 0.451 225 D N 0.753 121.199 120.400 0.078 0.000 2.338 225 D HA -0.036 4.602 4.640 -0.003 0.000 0.239 225 D C 0.431 176.722 176.300 -0.015 0.000 1.095 225 D CA 0.631 54.653 54.000 0.036 0.000 0.888 225 D CB 0.173 40.984 40.800 0.018 0.000 0.899 225 D HN 0.273 nan 8.370 nan 0.000 0.525 226 E N -0.596 119.575 120.200 -0.048 0.000 2.465 226 E HA 0.080 4.428 4.350 -0.003 0.000 0.195 226 E C -0.572 175.670 176.600 -0.596 0.000 1.028 226 E CA -0.045 56.174 56.400 -0.302 0.000 0.899 226 E CB 0.476 29.947 29.700 -0.381 0.000 1.032 226 E HN 0.314 nan 8.360 nan 0.000 0.468 227 Y N -0.091 120.199 120.300 -0.018 0.000 2.504 227 Y HA 0.363 4.911 4.550 -0.003 0.000 0.344 227 Y C 0.126 176.004 175.900 -0.037 0.000 1.023 227 Y CA -0.996 57.094 58.100 -0.017 0.000 1.020 227 Y CB 1.846 40.308 38.460 0.003 0.000 1.282 227 Y HN -0.157 nan 8.280 nan 0.000 0.454 228 E N 1.636 121.902 120.200 0.111 0.000 2.440 228 E HA 0.723 5.071 4.350 -0.003 0.000 0.263 228 E C -1.656 174.979 176.600 0.057 0.000 0.938 228 E CA -1.137 55.293 56.400 0.049 0.000 0.831 228 E CB 2.615 32.310 29.700 -0.009 0.000 1.456 228 E HN 0.386 nan 8.360 nan 0.000 0.427 229 L N 1.651 122.901 121.223 0.044 0.000 2.362 229 L HA 0.439 4.778 4.340 -0.003 0.000 0.275 229 L C -0.689 176.217 176.870 0.060 0.000 0.998 229 L CA -0.810 54.068 54.840 0.063 0.000 0.820 229 L CB 1.074 43.180 42.059 0.079 0.000 1.270 229 L HN 0.298 nan 8.230 nan 0.000 0.415 230 L N 2.329 123.608 121.223 0.092 0.000 2.455 230 L HA 0.178 4.516 4.340 -0.003 0.000 0.272 230 L C -0.275 176.655 176.870 0.099 0.000 1.174 230 L CA -0.048 54.854 54.840 0.104 0.000 0.869 230 L CB 0.638 42.806 42.059 0.181 0.000 1.130 230 L HN 0.657 nan 8.230 nan 0.000 0.474 231 c N 4.084 122.726 118.600 0.069 0.000 2.391 231 c HA 0.328 4.896 4.570 -0.003 0.000 0.339 231 c C -0.834 173.289 174.090 0.055 0.000 1.205 231 c CA -0.920 55.437 56.329 0.046 0.000 1.937 231 c CB 1.464 43.982 42.510 0.013 0.000 2.341 231 c HN 0.621 nan 8.230 nan 0.000 0.516 232 P HA -0.099 nan 4.420 nan 0.000 0.221 232 P C 0.566 177.895 177.300 0.048 0.000 1.145 232 P CA 1.417 64.547 63.100 0.050 0.000 0.795 232 P CB -0.059 31.655 31.700 0.023 0.000 0.775 233 D N -1.488 118.928 120.400 0.027 0.000 2.561 233 D HA -0.016 4.622 4.640 -0.003 0.000 0.232 233 D C -0.242 176.077 176.300 0.032 0.000 1.198 233 D CA -0.645 53.370 54.000 0.025 0.000 0.826 233 D CB -1.280 39.522 40.800 0.003 0.000 0.992 233 D HN -0.105 nan 8.370 nan 0.000 0.490 234 N N 0.221 118.950 118.700 0.049 0.000 2.714 234 N HA -0.134 4.604 4.740 -0.003 0.000 0.253 234 N C -0.932 174.594 175.510 0.025 0.000 1.024 234 N CA 1.106 54.185 53.050 0.048 0.000 0.726 234 N CB -1.487 37.033 38.487 0.055 0.000 0.908 234 N HN 0.398 nan 8.380 nan 0.000 0.542 235 T N 0.054 114.619 114.554 0.018 0.000 2.903 235 T HA 0.526 4.875 4.350 -0.003 0.000 0.299 235 T C 0.266 174.962 174.700 -0.007 0.000 1.093 235 T CA -0.742 61.357 62.100 -0.001 0.000 1.002 235 T CB 2.345 71.210 68.868 -0.005 0.000 1.127 235 T HN 0.078 nan 8.240 nan 0.000 0.488 236 R N 1.043 121.528 120.500 -0.025 0.000 2.460 236 R HA 0.771 5.109 4.340 -0.003 0.000 0.303 236 R C -0.805 175.483 176.300 -0.021 0.000 0.968 236 R CA -0.831 55.249 56.100 -0.032 0.000 0.889 236 R CB 1.294 31.551 30.300 -0.072 0.000 1.123 236 R HN 0.423 nan 8.270 nan 0.000 0.455 237 K N 1.948 122.343 120.400 -0.007 0.000 2.556 237 K HA 0.399 4.717 4.320 -0.003 0.000 0.274 237 K C -2.746 173.865 176.600 0.019 0.000 0.966 237 K CA -1.968 54.319 56.287 -0.000 0.000 0.865 237 K CB 2.042 34.540 32.500 -0.003 0.000 1.444 237 K HN 0.241 nan 8.250 nan 0.000 0.433 238 P HA -0.115 nan 4.420 nan 0.000 0.270 238 P C 0.631 177.981 177.300 0.082 0.000 1.221 238 P CA -0.259 62.869 63.100 0.047 0.000 0.788 238 P CB 0.379 32.108 31.700 0.048 0.000 0.904 239 V N -1.519 118.447 119.914 0.087 0.000 3.510 239 V HA -0.067 4.051 4.120 -0.003 0.000 0.270 239 V C 0.978 177.276 176.094 0.341 0.000 1.201 239 V CA 1.719 64.081 62.300 0.102 0.000 1.166 239 V CB -1.225 30.525 31.823 -0.121 0.000 0.825 239 V HN 0.564 nan 8.190 nan 0.000 0.484 240 D N -0.395 120.202 120.400 0.328 0.000 2.369 240 D HA 0.025 4.663 4.640 -0.003 0.000 0.211 240 D C 0.919 177.313 176.300 0.156 0.000 1.077 240 D CA -0.216 54.024 54.000 0.400 0.000 0.842 240 D CB 0.274 41.244 40.800 0.283 0.000 0.947 240 D HN 0.386 nan 8.370 nan 0.000 0.509 241 K N 0.734 121.189 120.400 0.091 0.000 2.969 241 K HA 0.179 4.498 4.320 -0.003 0.000 0.222 241 K C 0.674 177.228 176.600 -0.076 0.000 1.172 241 K CA -0.416 55.828 56.287 -0.071 0.000 1.192 241 K CB -0.596 31.877 32.500 -0.045 0.000 1.111 241 K HN 0.191 nan 8.250 nan 0.000 0.457 242 F N -1.022 118.909 119.950 -0.032 0.000 2.325 242 F HA 0.033 4.558 4.527 -0.003 0.000 0.299 242 F C 1.519 177.228 175.800 -0.151 0.000 1.090 242 F CA 0.522 58.483 58.000 -0.064 0.000 1.392 242 F CB -0.022 38.951 39.000 -0.045 0.000 1.053 242 F HN -0.107 nan 8.300 nan 0.000 0.521 243 K N 0.883 120.763 120.400 -0.866 0.000 2.103 243 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 243 K C 0.865 177.296 176.600 -0.281 0.000 1.048 243 K CA 1.733 57.669 56.287 -0.586 0.000 0.930 243 K CB -0.517 31.648 32.500 -0.559 0.000 0.716 243 K HN 0.470 nan 8.250 nan 0.000 0.444 244 D N -1.138 119.104 120.400 -0.263 0.000 2.363 244 D HA 0.004 4.642 4.640 -0.003 0.000 0.214 244 D C 0.024 176.194 176.300 -0.217 0.000 1.093 244 D CA 0.107 53.978 54.000 -0.214 0.000 0.837 244 D CB 0.192 40.902 40.800 -0.150 0.000 0.948 244 D HN 0.012 nan 8.370 nan 0.000 0.507 245 c N 2.665 121.139 118.600 -0.210 0.000 3.220 245 c HA 0.259 4.828 4.570 -0.003 0.000 0.352 245 c C -1.135 172.951 174.090 -0.007 0.000 1.031 245 c CA -0.480 55.774 56.329 -0.125 0.000 1.338 245 c CB -0.459 42.033 42.510 -0.030 0.000 1.763 245 c HN 0.452 nan 8.230 nan 0.000 0.548 246 H N 3.316 122.407 119.070 0.035 0.000 3.046 246 H HA 0.366 4.920 4.556 -0.003 0.000 0.361 246 H C -0.181 175.197 175.328 0.084 0.000 1.235 246 H CA -0.888 55.210 56.048 0.083 0.000 1.146 246 H CB 0.952 30.784 29.762 0.117 0.000 1.859 246 H HN 0.386 nan 8.280 nan 0.000 0.548 247 L N 0.651 122.030 121.223 0.259 0.000 2.141 247 L HA 0.160 4.498 4.340 -0.003 0.000 0.209 247 L C 1.011 177.990 176.870 0.182 0.000 1.094 247 L CA 1.599 56.535 54.840 0.159 0.000 0.763 247 L CB -0.215 41.896 42.059 0.088 0.000 0.908 247 L HN 0.787 nan 8.230 nan 0.000 0.437 248 A N -0.978 121.990 122.820 0.248 0.000 2.566 248 A HA 0.590 4.908 4.320 -0.003 0.000 0.290 248 A C -1.196 176.388 177.584 0.001 0.000 1.071 248 A CA -0.640 51.476 52.037 0.133 0.000 0.658 248 A CB 1.383 20.367 19.000 -0.026 0.000 1.285 248 A HN -0.015 nan 8.150 nan 0.000 0.427 249 R N 0.531 120.972 120.500 -0.099 0.000 2.439 249 R HA 0.624 4.962 4.340 -0.003 0.000 0.310 249 R C -1.303 174.797 176.300 -0.333 0.000 0.955 249 R CA -0.179 55.752 56.100 -0.282 0.000 0.853 249 R CB 1.374 31.553 30.300 -0.202 0.000 1.171 249 R HN 1.282 nan 8.270 nan 0.000 0.449 250 V N 1.678 121.312 119.914 -0.467 0.000 3.040 250 V HA 0.688 4.806 4.120 -0.003 0.000 0.312 250 V C -2.740 173.138 176.094 -0.360 0.000 1.115 250 V CA -2.809 59.202 62.300 -0.482 0.000 0.998 250 V CB 1.950 33.351 31.823 -0.704 0.000 1.042 250 V HN 0.574 nan 8.190 nan 0.000 0.433 251 P HA 0.239 nan 4.420 nan 0.000 0.270 251 P C -0.060 177.364 177.300 0.207 0.000 1.223 251 P CA 0.178 63.243 63.100 -0.059 0.000 0.785 251 P CB 0.408 32.032 31.700 -0.127 0.000 0.923 252 S N 0.530 116.414 115.700 0.305 0.000 2.669 252 S HA 0.269 4.738 4.470 -0.003 0.000 0.270 252 S C -0.038 174.931 174.600 0.614 0.000 1.225 252 S CA -0.535 57.926 58.200 0.435 0.000 0.991 252 S CB -0.088 63.027 63.200 -0.141 0.000 0.987 252 S HN 0.413 nan 8.310 nan 0.000 0.552 253 H N 0.072 119.424 119.070 0.470 0.000 2.790 253 H HA 0.514 5.068 4.556 -0.003 0.000 0.358 253 H C 0.227 175.771 175.328 0.359 0.000 1.103 253 H CA -0.079 56.228 56.048 0.431 0.000 1.426 253 H CB 0.597 30.609 29.762 0.416 0.000 1.424 253 H HN 0.882 nan 8.280 nan 0.000 0.599 254 A N 2.274 125.341 122.820 0.411 0.000 2.486 254 A HA 0.363 4.681 4.320 -0.003 0.000 0.300 254 A C -0.743 176.981 177.584 0.232 0.000 1.048 254 A CA -0.740 51.467 52.037 0.283 0.000 0.696 254 A CB 1.231 20.257 19.000 0.043 0.000 1.278 254 A HN 0.477 nan 8.150 nan 0.000 0.405 255 V N 2.714 122.808 119.914 0.300 0.000 2.450 255 V HA 0.292 4.410 4.120 -0.003 0.000 0.281 255 V C 0.778 176.905 176.094 0.055 0.000 1.019 255 V CA 0.440 62.877 62.300 0.229 0.000 1.062 255 V CB 0.359 32.405 31.823 0.373 0.000 0.979 255 V HN 1.025 nan 8.190 nan 0.000 0.477 256 V N 3.281 123.175 119.914 -0.032 0.000 3.096 256 V HA 1.083 5.201 4.120 -0.003 0.000 0.319 256 V C 0.039 176.067 176.094 -0.111 0.000 1.082 256 V CA -0.025 62.231 62.300 -0.073 0.000 1.022 256 V CB 1.654 33.437 31.823 -0.066 0.000 1.103 256 V HN 1.228 nan 8.190 nan 0.000 0.455 257 A N 1.811 124.578 122.820 -0.090 0.000 2.511 257 A HA 0.697 5.015 4.320 -0.003 0.000 0.293 257 A C -0.406 177.142 177.584 -0.060 0.000 1.098 257 A CA -1.177 50.807 52.037 -0.088 0.000 0.643 257 A CB 0.836 19.791 19.000 -0.076 0.000 1.302 257 A HN 0.934 nan 8.150 nan 0.000 0.446 258 R N 0.071 120.542 120.500 -0.049 0.000 2.784 258 R HA 0.332 4.670 4.340 -0.003 0.000 0.266 258 R C 0.740 177.022 176.300 -0.030 0.000 1.044 258 R CA 0.446 56.528 56.100 -0.030 0.000 1.151 258 R CB 0.385 30.671 30.300 -0.023 0.000 1.037 258 R HN 0.659 nan 8.270 nan 0.000 0.478 259 S N 0.547 116.233 115.700 -0.024 0.000 2.404 259 S HA -0.084 4.384 4.470 -0.003 0.000 0.223 259 S C 1.855 176.440 174.600 -0.025 0.000 1.040 259 S CA 0.836 59.019 58.200 -0.029 0.000 0.957 259 S CB 0.055 63.239 63.200 -0.027 0.000 0.826 259 S HN 0.592 nan 8.310 nan 0.000 0.491 260 V N 0.970 120.873 119.914 -0.019 0.000 2.251 260 V HA 0.159 4.277 4.120 -0.003 0.000 0.237 260 V C 0.472 176.557 176.094 -0.014 0.000 1.040 260 V CA 1.211 63.501 62.300 -0.017 0.000 1.005 260 V CB -0.925 30.889 31.823 -0.015 0.000 0.645 260 V HN 0.240 nan 8.190 nan 0.000 0.458 261 N N 0.924 119.616 118.700 -0.012 0.000 3.228 261 N HA 0.521 5.260 4.740 -0.003 0.000 0.289 261 N C 0.696 176.200 175.510 -0.010 0.000 1.419 261 N CA 0.595 53.639 53.050 -0.009 0.000 1.088 261 N CB 0.725 39.207 38.487 -0.007 0.000 1.357 261 N HN 0.613 nan 8.380 nan 0.000 0.504 262 G N 0.360 109.153 108.800 -0.012 0.000 3.042 262 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.212 262 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.212 262 G C 0.239 175.136 174.900 -0.005 0.000 1.166 262 G CA -0.264 44.826 45.100 -0.016 0.000 0.767 262 G HN 0.365 nan 8.290 nan 0.000 0.546 263 K N 0.101 120.504 120.400 0.006 0.000 3.311 263 K HA -0.240 4.078 4.320 -0.003 0.000 0.270 263 K C 0.942 177.566 176.600 0.041 0.000 0.927 263 K CA 0.585 56.886 56.287 0.023 0.000 0.706 263 K CB -0.714 31.799 32.500 0.022 0.000 1.418 263 K HN 0.431 nan 8.250 nan 0.000 0.459 264 E N 0.887 121.108 120.200 0.034 0.000 2.085 264 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 264 E C 1.427 178.093 176.600 0.110 0.000 0.994 264 E CA 1.694 58.125 56.400 0.050 0.000 0.801 264 E CB 0.101 29.807 29.700 0.009 0.000 0.743 264 E HN 0.372 nan 8.360 nan 0.000 0.453 265 D N 0.056 120.514 120.400 0.097 0.000 2.123 265 D HA -0.173 4.465 4.640 -0.003 0.000 0.196 265 D C 1.848 178.243 176.300 0.159 0.000 0.992 265 D CA 1.472 55.552 54.000 0.133 0.000 0.833 265 D CB -0.117 40.737 40.800 0.090 0.000 0.954 265 D HN 0.222 nan 8.370 nan 0.000 0.455 266 A N 0.546 123.436 122.820 0.116 0.000 2.014 266 A HA -0.034 4.284 4.320 -0.003 0.000 0.218 266 A C 2.282 179.952 177.584 0.143 0.000 1.163 266 A CA 0.420 52.519 52.037 0.104 0.000 0.652 266 A CB -0.406 18.636 19.000 0.070 0.000 0.808 266 A HN 0.128 nan 8.150 nan 0.000 0.449 267 I N -1.971 118.706 120.570 0.179 0.000 2.286 267 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 267 I C 2.434 178.726 176.117 0.292 0.000 1.104 267 I CA 1.036 62.481 61.300 0.241 0.000 1.397 267 I CB -0.237 37.889 38.000 0.209 0.000 1.072 267 I HN 0.705 nan 8.210 nan 0.000 0.417 268 W N 1.842 123.186 121.300 0.075 0.000 2.436 268 W HA -0.205 4.453 4.660 -0.003 0.000 0.284 268 W C 2.152 178.711 176.519 0.066 0.000 1.225 268 W CA 1.327 58.711 57.345 0.064 0.000 1.271 268 W CB -0.064 29.431 29.460 0.059 0.000 1.114 268 W HN 0.193 nan 8.180 nan 0.000 0.559 269 N N 1.060 119.803 118.700 0.071 0.000 2.142 269 N HA -0.224 4.514 4.740 -0.003 0.000 0.186 269 N C 1.891 177.355 175.510 -0.076 0.000 1.023 269 N CA 1.762 54.779 53.050 -0.054 0.000 0.852 269 N CB -0.649 37.859 38.487 0.035 0.000 0.998 269 N HN 0.138 nan 8.380 nan 0.000 0.424 270 L N 0.118 121.346 121.223 0.008 0.000 2.156 270 L HA 0.119 4.457 4.340 -0.003 0.000 0.208 270 L C 1.613 178.506 176.870 0.039 0.000 1.095 270 L CA 1.395 56.264 54.840 0.047 0.000 0.770 270 L CB -0.393 41.723 42.059 0.095 0.000 0.914 270 L HN 0.247 nan 8.230 nan 0.000 0.439 271 L N -0.747 120.424 121.223 -0.087 0.000 2.179 271 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 271 L C 2.760 179.433 176.870 -0.329 0.000 1.096 271 L CA 0.987 55.651 54.840 -0.294 0.000 0.779 271 L CB -0.376 41.377 42.059 -0.511 0.000 0.922 271 L HN 0.306 nan 8.230 nan 0.000 0.443 272 R N -0.603 119.607 120.500 -0.484 0.000 2.093 272 R HA -0.104 4.234 4.340 -0.003 0.000 0.224 272 R C 2.314 178.503 176.300 -0.186 0.000 1.101 272 R CA 0.760 56.581 56.100 -0.466 0.000 0.979 272 R CB 0.147 29.988 30.300 -0.764 0.000 0.877 272 R HN 0.285 nan 8.270 nan 0.000 0.441 273 Q N 0.084 119.811 119.800 -0.121 0.000 2.079 273 Q HA -0.052 4.286 4.340 -0.003 0.000 0.200 273 Q C 1.943 177.978 176.000 0.058 0.000 0.974 273 Q CA 1.717 57.504 55.803 -0.026 0.000 0.840 273 Q CB -0.165 28.579 28.738 0.010 0.000 0.898 273 Q HN 0.398 nan 8.270 nan 0.000 0.430 274 A N 0.471 123.379 122.820 0.146 0.000 2.066 274 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 274 A C 1.954 179.599 177.584 0.102 0.000 1.157 274 A CA 0.980 53.194 52.037 0.295 0.000 0.670 274 A CB -0.287 18.917 19.000 0.340 0.000 0.804 274 A HN 0.319 nan 8.150 nan 0.000 0.453 275 Q N -0.837 118.979 119.800 0.028 0.000 2.245 275 Q HA -0.099 4.239 4.340 -0.003 0.000 0.201 275 Q C 1.853 177.850 176.000 -0.004 0.000 0.955 275 Q CA 1.266 57.089 55.803 0.032 0.000 0.870 275 Q CB 0.044 28.851 28.738 0.115 0.000 0.945 275 Q HN 0.830 nan 8.270 nan 0.000 0.461 276 E N -0.393 119.786 120.200 -0.035 0.000 2.190 276 E HA -0.055 4.293 4.350 -0.003 0.000 0.191 276 E C 1.358 177.871 176.600 -0.145 0.000 0.978 276 E CA 0.395 56.754 56.400 -0.069 0.000 0.839 276 E CB 0.466 30.126 29.700 -0.066 0.000 0.787 276 E HN 0.103 nan 8.360 nan 0.000 0.473 277 K N -0.530 119.720 120.400 -0.250 0.000 2.334 277 K HA 0.072 4.390 4.320 -0.003 0.000 0.195 277 K C 0.187 176.244 176.600 -0.905 0.000 1.045 277 K CA 0.312 56.230 56.287 -0.615 0.000 1.004 277 K CB 0.670 32.649 32.500 -0.868 0.000 0.837 277 K HN 0.088 nan 8.250 nan 0.000 0.510 278 F N 0.238 120.185 119.950 -0.004 0.000 2.777 278 F HA 0.283 4.808 4.527 -0.003 0.000 0.361 278 F C 1.072 176.761 175.800 -0.184 0.000 1.254 278 F CA -0.898 57.077 58.000 -0.043 0.000 1.181 278 F CB 0.378 39.418 39.000 0.066 0.000 1.082 278 F HN -0.129 nan 8.300 nan 0.000 0.510 279 G N -0.229 108.558 108.800 -0.021 0.000 2.580 279 G HA2 0.085 4.043 3.960 -0.003 0.000 0.225 279 G HA3 0.085 4.043 3.960 -0.003 0.000 0.225 279 G C -0.056 174.865 174.900 0.035 0.000 1.521 279 G CA -0.474 44.614 45.100 -0.021 0.000 1.068 279 G HN -0.071 nan 8.290 nan 0.000 0.564 280 K N 1.246 121.699 120.400 0.088 0.000 2.160 280 K HA 0.014 4.332 4.320 -0.003 0.000 0.263 280 K C -0.158 176.451 176.600 0.015 0.000 1.120 280 K CA 0.478 56.799 56.287 0.056 0.000 1.115 280 K CB -1.116 31.403 32.500 0.032 0.000 0.971 280 K HN 0.504 nan 8.250 nan 0.000 0.400 281 D N 2.422 122.827 120.400 0.008 0.000 2.746 281 D HA -0.164 4.474 4.640 -0.003 0.000 0.241 281 D C 0.095 176.392 176.300 -0.005 0.000 1.140 281 D CA 0.834 54.834 54.000 0.001 0.000 0.707 281 D CB -0.084 40.714 40.800 -0.003 0.000 1.034 281 D HN 0.446 nan 8.370 nan 0.000 0.423 282 K N -0.576 119.819 120.400 -0.007 0.000 2.244 282 K HA 0.332 4.650 4.320 -0.003 0.000 0.200 282 K C 0.178 176.759 176.600 -0.031 0.000 1.052 282 K CA 0.385 56.650 56.287 -0.037 0.000 0.980 282 K CB 0.840 33.291 32.500 -0.082 0.000 0.838 282 K HN 0.121 nan 8.250 nan 0.000 0.481 283 S N -0.427 115.293 115.700 0.033 0.000 2.592 283 S HA 0.334 4.802 4.470 -0.003 0.000 0.275 283 S C -2.602 172.071 174.600 0.121 0.000 1.169 283 S CA -1.219 57.029 58.200 0.079 0.000 0.958 283 S CB 1.139 64.405 63.200 0.111 0.000 1.095 283 S HN -0.179 nan 8.310 nan 0.000 0.471 284 P HA -0.040 nan 4.420 nan 0.000 0.223 284 P C 0.874 178.240 177.300 0.110 0.000 1.151 284 P CA 0.780 63.926 63.100 0.077 0.000 0.787 284 P CB 0.000 31.733 31.700 0.054 0.000 0.788 285 K N -2.226 118.267 120.400 0.155 0.000 2.439 285 K HA 0.029 4.347 4.320 -0.003 0.000 0.197 285 K C 0.090 176.862 176.600 0.286 0.000 1.041 285 K CA 0.607 57.004 56.287 0.183 0.000 0.970 285 K CB -0.228 32.373 32.500 0.168 0.000 0.773 285 K HN 0.116 nan 8.250 nan 0.000 0.479 286 F N 1.023 121.042 119.950 0.114 0.000 2.690 286 F HA 0.259 4.784 4.527 -0.003 0.000 0.311 286 F C -2.052 173.785 175.800 0.062 0.000 1.111 286 F CA -0.809 57.212 58.000 0.034 0.000 1.003 286 F CB 1.810 40.729 39.000 -0.135 0.000 1.283 286 F HN -0.139 nan 8.300 nan 0.000 0.442 287 Q N 5.736 124.912 119.800 -1.040 0.000 2.309 287 Q HA 0.331 4.669 4.340 -0.003 0.000 0.270 287 Q C 0.003 175.300 176.000 -1.172 0.000 1.023 287 Q CA -0.746 54.600 55.803 -0.762 0.000 0.758 287 Q CB 2.857 31.385 28.738 -0.351 0.000 1.247 287 Q HN 0.834 nan 8.270 nan 0.000 0.455 288 L N 2.261 122.963 121.223 -0.868 0.000 2.027 288 L HA -0.011 4.327 4.340 -0.003 0.000 0.206 288 L C 0.594 177.121 176.870 -0.571 0.000 1.074 288 L CA 1.915 56.247 54.840 -0.846 0.000 0.745 288 L CB 0.162 41.633 42.059 -0.980 0.000 0.898 288 L HN 0.572 nan 8.230 nan 0.000 0.433 289 F N 0.102 119.907 119.950 -0.242 0.000 2.986 289 F HA 0.569 5.095 4.527 -0.003 0.000 0.297 289 F C 0.798 176.520 175.800 -0.130 0.000 1.210 289 F CA -0.490 57.425 58.000 -0.142 0.000 1.346 289 F CB -0.341 38.562 39.000 -0.162 0.000 1.007 289 F HN 0.017 nan 8.300 nan 0.000 0.512 290 G N -0.658 108.118 108.800 -0.040 0.000 2.719 290 G HA2 0.577 4.535 3.960 -0.003 0.000 0.298 290 G HA3 0.577 4.535 3.960 -0.003 0.000 0.298 290 G C -1.248 173.611 174.900 -0.069 0.000 1.411 290 G CA -0.646 44.419 45.100 -0.058 0.000 0.991 290 G HN 0.049 nan 8.290 nan 0.000 0.509 291 S N 1.153 116.841 115.700 -0.020 0.000 2.599 291 S HA 0.769 5.237 4.470 -0.003 0.000 0.294 291 S C -2.509 172.096 174.600 0.009 0.000 1.094 291 S CA -0.971 57.230 58.200 0.001 0.000 0.931 291 S CB 1.876 65.092 63.200 0.027 0.000 1.093 291 S HN 0.573 nan 8.310 nan 0.000 0.488 292 P HA 0.072 nan 4.420 nan 0.000 0.270 292 P C 0.998 178.314 177.300 0.026 0.000 1.221 292 P CA -0.100 63.017 63.100 0.027 0.000 0.788 292 P CB 0.247 31.970 31.700 0.038 0.000 0.904 293 S N 0.515 116.230 115.700 0.025 0.000 2.392 293 S HA -0.212 4.256 4.470 -0.003 0.000 0.225 293 S C 2.105 176.722 174.600 0.029 0.000 1.041 293 S CA 1.558 59.773 58.200 0.024 0.000 1.100 293 S CB -1.916 61.297 63.200 0.022 0.000 1.029 293 S HN 0.628 nan 8.310 nan 0.000 0.424 294 G N 2.095 110.912 108.800 0.029 0.000 2.471 294 G HA2 0.070 4.029 3.960 -0.003 0.000 0.219 294 G HA3 0.070 4.029 3.960 -0.003 0.000 0.219 294 G C 0.745 175.669 174.900 0.040 0.000 1.125 294 G CA 0.320 45.439 45.100 0.032 0.000 0.775 294 G HN 0.487 nan 8.290 nan 0.000 0.548 295 Q N -0.338 119.487 119.800 0.042 0.000 2.199 295 Q HA 0.616 4.954 4.340 -0.003 0.000 0.232 295 Q C -0.343 175.688 176.000 0.053 0.000 0.969 295 Q CA -0.113 55.721 55.803 0.051 0.000 0.925 295 Q CB 1.355 30.122 28.738 0.050 0.000 1.198 295 Q HN -0.011 nan 8.270 nan 0.000 0.494 296 K N 1.040 121.478 120.400 0.064 0.000 2.546 296 K HA 0.144 4.462 4.320 -0.003 0.000 0.264 296 K C -1.444 175.199 176.600 0.071 0.000 0.937 296 K CA -0.541 55.782 56.287 0.060 0.000 0.833 296 K CB 1.627 34.162 32.500 0.059 0.000 1.378 296 K HN 0.566 nan 8.250 nan 0.000 0.432 297 D N 2.762 123.205 120.400 0.071 0.000 2.802 297 D HA -0.223 4.415 4.640 -0.003 0.000 0.229 297 D C 1.067 177.429 176.300 0.103 0.000 1.203 297 D CA 0.653 54.712 54.000 0.099 0.000 0.712 297 D CB -0.805 40.062 40.800 0.112 0.000 0.973 297 D HN 0.434 nan 8.370 nan 0.000 0.407 298 L N -0.319 120.957 121.223 0.087 0.000 1.938 298 L HA -0.099 4.239 4.340 -0.003 0.000 0.212 298 L C 2.648 179.537 176.870 0.032 0.000 1.085 298 L CA 0.929 55.807 54.840 0.064 0.000 0.760 298 L CB -0.256 41.833 42.059 0.049 0.000 0.888 298 L HN 0.232 nan 8.230 nan 0.000 0.433 299 L N -2.600 118.605 121.223 -0.030 0.000 2.408 299 L HA 0.168 4.506 4.340 -0.003 0.000 0.215 299 L C -0.218 176.393 176.870 -0.432 0.000 1.081 299 L CA 0.011 54.704 54.840 -0.245 0.000 0.840 299 L CB 0.519 42.318 42.059 -0.433 0.000 1.002 299 L HN 0.033 nan 8.230 nan 0.000 0.468 300 F N -2.055 118.016 119.950 0.202 0.000 2.706 300 F HA 0.403 4.928 4.527 -0.003 0.000 0.328 300 F C 0.027 175.966 175.800 0.233 0.000 1.123 300 F CA -1.202 56.983 58.000 0.309 0.000 0.978 300 F CB 0.562 39.833 39.000 0.451 0.000 1.404 300 F HN -0.470 nan 8.300 nan 0.000 0.497 301 K N 1.497 122.136 120.400 0.399 0.000 2.298 301 K HA 0.124 4.442 4.320 -0.003 0.000 0.280 301 K C -0.939 175.689 176.600 0.045 0.000 1.032 301 K CA -0.123 56.243 56.287 0.133 0.000 0.958 301 K CB 0.494 32.947 32.500 -0.079 0.000 0.978 301 K HN 0.507 nan 8.250 nan 0.000 0.472 302 D N 1.070 121.472 120.400 0.003 0.000 2.400 302 D HA -0.011 4.627 4.640 -0.003 0.000 0.238 302 D C 0.252 176.470 176.300 -0.136 0.000 1.157 302 D CA 0.586 54.574 54.000 -0.020 0.000 0.889 302 D CB 0.429 41.218 40.800 -0.019 0.000 1.199 302 D HN 0.536 nan 8.370 nan 0.000 0.436 303 S N -1.293 114.341 115.700 -0.110 0.000 3.561 303 S HA -0.177 4.291 4.470 -0.003 0.000 0.318 303 S C 0.211 174.641 174.600 -0.284 0.000 1.181 303 S CA 0.626 58.727 58.200 -0.165 0.000 0.916 303 S CB -1.301 61.804 63.200 -0.158 0.000 0.966 303 S HN 0.741 nan 8.310 nan 0.000 0.550 304 A N 0.781 123.328 122.820 -0.455 0.000 2.304 304 A HA 0.745 5.063 4.320 -0.003 0.000 0.271 304 A C 1.175 178.256 177.584 -0.838 0.000 1.091 304 A CA 0.007 51.609 52.037 -0.725 0.000 0.812 304 A CB 0.268 18.565 19.000 -1.171 0.000 1.056 304 A HN 0.989 nan 8.150 nan 0.000 0.489 305 I N -2.038 118.168 120.570 -0.606 0.000 4.082 305 I HA 0.596 4.764 4.170 -0.003 0.000 0.337 305 I C 0.515 176.488 176.117 -0.240 0.000 1.352 305 I CA 0.350 61.454 61.300 -0.327 0.000 1.097 305 I CB 0.104 37.998 38.000 -0.176 0.000 1.048 305 I HN 0.893 nan 8.210 nan 0.000 0.393 306 G N 0.954 109.466 108.800 -0.479 0.000 2.356 306 G HA2 0.235 4.193 3.960 -0.003 0.000 0.288 306 G HA3 0.235 4.193 3.960 -0.003 0.000 0.288 306 G C -1.510 173.049 174.900 -0.569 0.000 1.302 306 G CA -0.854 44.074 45.100 -0.287 0.000 0.887 306 G HN 0.082 nan 8.290 nan 0.000 0.521 307 F N -0.059 119.998 119.950 0.178 0.000 2.572 307 F HA 0.861 5.386 4.527 -0.003 0.000 0.342 307 F C 0.783 176.800 175.800 0.362 0.000 1.064 307 F CA -0.517 57.645 58.000 0.269 0.000 1.008 307 F CB 2.478 41.695 39.000 0.362 0.000 1.303 307 F HN 0.574 nan 8.300 nan 0.000 0.492 308 S N 0.895 116.946 115.700 0.584 0.000 2.653 308 S HA 0.303 4.772 4.470 -0.003 0.000 0.268 308 S C -0.962 173.794 174.600 0.259 0.000 1.153 308 S CA -0.817 57.630 58.200 0.412 0.000 1.036 308 S CB 0.606 63.955 63.200 0.248 0.000 1.103 308 S HN 0.722 nan 8.310 nan 0.000 0.466 309 R N 3.484 123.867 120.500 -0.194 0.000 2.538 309 R HA 0.271 4.609 4.340 -0.003 0.000 0.282 309 R C -0.794 175.386 176.300 -0.199 0.000 1.009 309 R CA 0.179 55.925 56.100 -0.589 0.000 1.063 309 R CB 0.262 29.744 30.300 -1.363 0.000 0.945 309 R HN 0.466 nan 8.270 nan 0.000 0.414 310 V N 8.484 128.223 119.914 -0.292 0.000 2.364 310 V HA 0.245 4.363 4.120 -0.003 0.000 0.272 310 V C -1.895 173.919 176.094 -0.466 0.000 1.036 310 V CA -1.940 60.022 62.300 -0.563 0.000 0.880 310 V CB 1.313 32.885 31.823 -0.417 0.000 0.991 310 V HN 0.868 nan 8.190 nan 0.000 0.460 311 P HA 0.120 nan 4.420 nan 0.000 0.266 311 P C -2.016 175.150 177.300 -0.222 0.000 1.195 311 P CA -0.971 61.959 63.100 -0.284 0.000 0.768 311 P CB 0.121 31.687 31.700 -0.224 0.000 0.838 312 P HA -0.195 nan 4.420 nan 0.000 0.217 312 P C 1.499 178.737 177.300 -0.104 0.000 1.151 312 P CA 1.404 64.432 63.100 -0.119 0.000 0.849 312 P CB 0.095 31.742 31.700 -0.088 0.000 0.787 313 R N -0.093 120.348 120.500 -0.099 0.000 2.115 313 R HA 0.020 4.359 4.340 -0.003 0.000 0.226 313 R C 0.866 177.114 176.300 -0.087 0.000 1.100 313 R CA 0.546 56.597 56.100 -0.082 0.000 0.980 313 R CB -1.100 29.159 30.300 -0.069 0.000 0.875 313 R HN 0.094 nan 8.270 nan 0.000 0.445 314 I N 2.587 123.092 120.570 -0.109 0.000 2.683 314 I HA -0.048 4.120 4.170 -0.003 0.000 0.286 314 I C 0.082 176.149 176.117 -0.085 0.000 1.175 314 I CA 0.386 61.629 61.300 -0.095 0.000 1.429 314 I CB 0.206 38.131 38.000 -0.125 0.000 1.371 314 I HN 0.384 nan 8.210 nan 0.000 0.569 315 D N 2.917 123.277 120.400 -0.066 0.000 2.627 315 D HA 0.276 4.914 4.640 -0.003 0.000 0.259 315 D C 1.024 177.297 176.300 -0.045 0.000 1.164 315 D CA -0.395 53.565 54.000 -0.067 0.000 1.087 315 D CB 0.480 41.236 40.800 -0.074 0.000 1.217 315 D HN 0.439 nan 8.370 nan 0.000 0.630 316 S N -1.127 114.545 115.700 -0.047 0.000 2.359 316 S HA -0.113 4.356 4.470 -0.003 0.000 0.224 316 S C 2.094 176.656 174.600 -0.064 0.000 1.035 316 S CA 1.085 59.287 58.200 0.003 0.000 1.018 316 S CB -1.538 61.678 63.200 0.027 0.000 0.876 316 S HN 0.663 nan 8.310 nan 0.000 0.448 317 G N 1.833 110.445 108.800 -0.313 0.000 2.414 317 G HA2 0.011 3.969 3.960 -0.003 0.000 0.215 317 G HA3 0.011 3.969 3.960 -0.003 0.000 0.215 317 G C 1.477 176.071 174.900 -0.510 0.000 1.188 317 G CA 0.752 45.300 45.100 -0.921 0.000 0.783 317 G HN 0.476 nan 8.290 nan 0.000 0.537 318 L N -0.684 120.381 121.223 -0.264 0.000 2.187 318 L HA -0.098 4.240 4.340 -0.003 0.000 0.213 318 L C 2.541 179.389 176.870 -0.037 0.000 1.100 318 L CA 0.989 55.748 54.840 -0.136 0.000 0.765 318 L CB -0.343 41.666 42.059 -0.083 0.000 0.904 318 L HN 0.344 nan 8.230 nan 0.000 0.437 319 Y N 0.327 120.575 120.300 -0.086 0.000 2.163 319 Y HA -0.224 4.324 4.550 -0.003 0.000 0.288 319 Y C 2.210 178.155 175.900 0.076 0.000 1.136 319 Y CA 1.554 59.664 58.100 0.017 0.000 1.147 319 Y CB -0.070 38.409 38.460 0.031 0.000 0.987 319 Y HN 0.018 nan 8.280 nan 0.000 0.509 320 L N -0.196 121.073 121.223 0.077 0.000 2.313 320 L HA 0.138 4.476 4.340 -0.003 0.000 0.214 320 L C 1.145 178.075 176.870 0.100 0.000 1.119 320 L CA 0.530 55.455 54.840 0.141 0.000 0.809 320 L CB -1.000 41.210 42.059 0.252 0.000 0.933 320 L HN 0.461 nan 8.230 nan 0.000 0.449 321 G N -0.439 108.368 108.800 0.012 0.000 2.733 321 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.686 321 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.686 321 G C 0.644 175.604 174.900 0.100 0.000 1.373 321 G CA -0.044 45.069 45.100 0.022 0.000 0.838 321 G HN 0.230 nan 8.290 nan 0.000 0.588 322 S N 0.235 115.980 115.700 0.075 0.000 2.382 322 S HA 0.018 4.486 4.470 -0.003 0.000 0.228 322 S C 2.621 177.294 174.600 0.122 0.000 1.027 322 S CA 2.203 60.471 58.200 0.113 0.000 0.991 322 S CB -0.599 62.637 63.200 0.059 0.000 0.823 322 S HN 2.253 nan 8.310 nan 0.000 0.469 323 G N -0.185 108.674 108.800 0.098 0.000 2.421 323 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.216 323 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.216 323 G C 1.390 176.380 174.900 0.149 0.000 1.171 323 G CA 0.997 46.154 45.100 0.095 0.000 0.775 323 G HN 0.620 nan 8.290 nan 0.000 0.543 324 Y N -0.098 120.229 120.300 0.045 0.000 2.476 324 Y HA 0.286 4.834 4.550 -0.003 0.000 0.283 324 Y C 2.003 177.953 175.900 0.082 0.000 1.109 324 Y CA -0.521 57.602 58.100 0.039 0.000 1.246 324 Y CB -0.222 38.256 38.460 0.030 0.000 1.068 324 Y HN 0.147 nan 8.280 nan 0.000 0.552 325 F N 0.931 120.815 119.950 -0.110 0.000 2.163 325 F HA -0.062 4.463 4.527 -0.003 0.000 0.297 325 F C 2.413 178.108 175.800 -0.176 0.000 1.094 325 F CA 2.141 60.034 58.000 -0.179 0.000 1.290 325 F CB -0.778 38.204 39.000 -0.030 0.000 1.017 325 F HN 0.075 nan 8.300 nan 0.000 0.483 326 T N -2.024 112.444 114.554 -0.143 0.000 3.088 326 T HA 0.250 4.598 4.350 -0.003 0.000 0.259 326 T C 1.940 176.515 174.700 -0.210 0.000 1.122 326 T CA 0.511 62.464 62.100 -0.245 0.000 1.095 326 T CB -0.505 68.318 68.868 -0.075 0.000 0.930 326 T HN 0.203 nan 8.240 nan 0.000 0.508 327 A N 1.421 124.143 122.820 -0.163 0.000 1.970 327 A HA 0.303 4.622 4.320 -0.003 0.000 0.216 327 A C 2.219 179.680 177.584 -0.205 0.000 1.170 327 A CA 0.554 52.520 52.037 -0.119 0.000 0.645 327 A CB -0.612 18.380 19.000 -0.013 0.000 0.816 327 A HN 0.562 nan 8.150 nan 0.000 0.447 328 I N -0.565 119.776 120.570 -0.381 0.000 2.315 328 I HA -0.264 3.904 4.170 -0.003 0.000 0.248 328 I C 2.624 178.466 176.117 -0.458 0.000 1.117 328 I CA 1.155 62.158 61.300 -0.495 0.000 1.404 328 I CB -0.302 37.173 38.000 -0.874 0.000 1.071 328 I HN 0.422 nan 8.210 nan 0.000 0.419 329 Q N 0.366 119.881 119.800 -0.475 0.000 2.224 329 Q HA -0.146 4.192 4.340 -0.003 0.000 0.203 329 Q C 1.745 177.652 176.000 -0.156 0.000 0.970 329 Q CA 1.177 56.793 55.803 -0.312 0.000 0.865 329 Q CB -0.140 28.395 28.738 -0.338 0.000 0.922 329 Q HN 0.622 nan 8.270 nan 0.000 0.445 330 N N 0.181 118.799 118.700 -0.138 0.000 2.300 330 N HA -0.032 4.706 4.740 -0.003 0.000 0.179 330 N C 1.607 177.126 175.510 0.016 0.000 1.016 330 N CA 0.279 53.298 53.050 -0.052 0.000 0.876 330 N CB 0.075 38.531 38.487 -0.050 0.000 0.979 330 N HN 0.149 nan 8.380 nan 0.000 0.432 331 L N 0.541 121.746 121.223 -0.031 0.000 2.351 331 L HA -0.133 4.206 4.340 -0.003 0.000 0.220 331 L C 0.953 177.877 176.870 0.089 0.000 1.127 331 L CA 1.064 55.899 54.840 -0.009 0.000 0.786 331 L CB -0.126 41.890 42.059 -0.072 0.000 0.914 331 L HN 0.032 nan 8.230 nan 0.000 0.443 332 R N -0.098 120.456 120.500 0.090 0.000 2.831 332 R HA 0.265 4.603 4.340 -0.003 0.000 0.337 332 R C -0.619 175.775 176.300 0.157 0.000 1.200 332 R CA 0.089 56.277 56.100 0.146 0.000 1.088 332 R CB 0.247 30.594 30.300 0.079 0.000 1.397 332 R HN 0.115 nan 8.270 nan 0.000 0.581 333 K N -0.880 119.643 120.400 0.204 0.000 2.533 333 K HA 0.367 4.685 4.320 -0.003 0.000 0.272 333 K C -0.571 176.032 176.600 0.004 0.000 0.985 333 K CA -0.763 55.572 56.287 0.079 0.000 0.876 333 K CB 2.154 34.674 32.500 0.033 0.000 1.452 333 K HN 0.118 nan 8.250 nan 0.000 0.439 334 S N -0.196 115.430 115.700 -0.124 0.000 2.655 334 S HA 0.184 4.652 4.470 -0.003 0.000 0.265 334 S C 0.770 175.284 174.600 -0.143 0.000 1.240 334 S CA -0.577 57.472 58.200 -0.252 0.000 0.986 334 S CB 1.050 64.109 63.200 -0.235 0.000 0.985 334 S HN 0.594 nan 8.310 nan 0.000 0.562 335 E N 0.401 120.505 120.200 -0.160 0.000 2.285 335 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 335 E C 1.498 178.050 176.600 -0.080 0.000 0.997 335 E CA 0.727 57.073 56.400 -0.090 0.000 0.845 335 E CB -0.079 29.568 29.700 -0.088 0.000 0.782 335 E HN 0.670 nan 8.360 nan 0.000 0.491 336 E N 0.913 121.056 120.200 -0.096 0.000 2.072 336 E HA -0.144 4.204 4.350 -0.003 0.000 0.190 336 E C 1.841 178.403 176.600 -0.064 0.000 0.982 336 E CA 0.830 57.184 56.400 -0.077 0.000 0.803 336 E CB -0.004 29.645 29.700 -0.085 0.000 0.755 336 E HN 0.236 nan 8.360 nan 0.000 0.453 337 E N -0.010 120.149 120.200 -0.068 0.000 2.208 337 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 337 E C 1.684 178.258 176.600 -0.042 0.000 0.988 337 E CA 0.583 56.952 56.400 -0.052 0.000 0.828 337 E CB 0.244 29.913 29.700 -0.050 0.000 0.763 337 E HN 0.057 nan 8.360 nan 0.000 0.478 338 V N 0.494 120.382 119.914 -0.043 0.000 2.488 338 V HA -0.055 4.063 4.120 -0.003 0.000 0.246 338 V C 2.076 178.150 176.094 -0.034 0.000 1.046 338 V CA 1.577 63.857 62.300 -0.034 0.000 1.053 338 V CB 0.136 31.942 31.823 -0.028 0.000 0.679 338 V HN 0.426 nan 8.190 nan 0.000 0.458 339 A N -0.813 121.984 122.820 -0.038 0.000 2.218 339 A HA 0.346 4.664 4.320 -0.003 0.000 0.209 339 A C 2.166 179.730 177.584 -0.033 0.000 1.168 339 A CA 1.147 53.163 52.037 -0.035 0.000 0.804 339 A CB -0.237 18.740 19.000 -0.039 0.000 0.834 339 A HN 0.497 nan 8.150 nan 0.000 0.482 340 A N 0.213 123.012 122.820 -0.035 0.000 1.903 340 A HA 0.030 4.348 4.320 -0.003 0.000 0.213 340 A C 2.103 179.670 177.584 -0.029 0.000 1.185 340 A CA 1.489 53.506 52.037 -0.033 0.000 0.628 340 A CB -0.325 18.653 19.000 -0.036 0.000 0.830 340 A HN 0.391 nan 8.150 nan 0.000 0.446 341 R N 0.160 120.644 120.500 -0.027 0.000 2.148 341 R HA -0.017 4.321 4.340 -0.003 0.000 0.227 341 R C 2.030 178.320 176.300 -0.017 0.000 1.103 341 R CA 1.646 57.733 56.100 -0.021 0.000 0.983 341 R CB -0.570 29.717 30.300 -0.021 0.000 0.874 341 R HN 0.455 nan 8.270 nan 0.000 0.451 342 R N -0.848 119.641 120.500 -0.019 0.000 2.189 342 R HA 0.052 4.390 4.340 -0.003 0.000 0.223 342 R C 0.802 177.095 176.300 -0.012 0.000 1.092 342 R CA 1.401 57.491 56.100 -0.015 0.000 0.989 342 R CB -0.002 30.287 30.300 -0.019 0.000 0.876 342 R HN 0.271 nan 8.270 nan 0.000 0.457 343 A N 0.481 123.291 122.820 -0.016 0.000 2.594 343 A HA 0.189 4.507 4.320 -0.003 0.000 0.287 343 A C -0.206 177.370 177.584 -0.014 0.000 1.227 343 A CA -0.580 51.448 52.037 -0.015 0.000 0.952 343 A CB -0.002 18.984 19.000 -0.023 0.000 1.161 343 A HN 0.286 nan 8.150 nan 0.000 0.524 344 R N -1.130 119.363 120.500 -0.012 0.000 2.803 344 R HA 0.755 5.093 4.340 -0.003 0.000 0.276 344 R C -1.758 174.544 176.300 0.003 0.000 0.978 344 R CA -0.560 55.531 56.100 -0.014 0.000 0.939 344 R CB 1.719 32.002 30.300 -0.027 0.000 1.179 344 R HN -0.113 nan 8.270 nan 0.000 0.472 345 V N 2.809 122.729 119.914 0.010 0.000 2.398 345 V HA 0.301 4.419 4.120 -0.003 0.000 0.286 345 V C -0.433 175.694 176.094 0.055 0.000 1.026 345 V CA -0.780 61.554 62.300 0.056 0.000 0.868 345 V CB 1.751 33.650 31.823 0.126 0.000 0.982 345 V HN 0.593 nan 8.190 nan 0.000 0.443 346 V N 4.737 124.690 119.914 0.065 0.000 2.294 346 V HA 0.277 4.395 4.120 -0.003 0.000 0.272 346 V C -0.119 176.050 176.094 0.124 0.000 1.027 346 V CA -0.592 61.752 62.300 0.073 0.000 0.823 346 V CB 0.866 32.708 31.823 0.031 0.000 1.030 346 V HN 0.840 nan 8.190 nan 0.000 0.457 347 W N 4.389 125.680 121.300 -0.016 0.000 2.251 347 W HA 0.397 5.055 4.660 -0.004 0.000 0.329 347 W C -0.023 176.514 176.519 0.031 0.000 1.234 347 W CA -0.386 56.982 57.345 0.038 0.000 1.228 347 W CB 1.728 31.252 29.460 0.107 0.000 1.135 347 W HN 0.533 nan 8.180 nan 0.000 0.576 348 c N 4.314 122.896 118.600 -0.030 0.000 2.365 348 c HA 0.803 5.371 4.570 -0.003 0.000 0.351 348 c C 0.023 174.202 174.090 0.148 0.000 1.240 348 c CA -0.258 56.082 56.329 0.019 0.000 2.062 348 c CB 0.061 42.508 42.510 -0.104 0.000 2.387 348 c HN 0.600 nan 8.230 nan 0.000 0.537 349 A N 4.418 127.314 122.820 0.127 0.000 2.343 349 A HA 0.646 4.965 4.320 -0.003 0.000 0.308 349 A C -0.939 176.676 177.584 0.053 0.000 1.092 349 A CA -0.318 51.805 52.037 0.144 0.000 0.751 349 A CB 1.025 20.127 19.000 0.169 0.000 1.203 349 A HN 0.762 nan 8.150 nan 0.000 0.452 350 V N 2.787 122.721 119.914 0.033 0.000 2.339 350 V HA 0.610 4.728 4.120 -0.003 0.000 0.261 350 V C 0.913 176.987 176.094 -0.033 0.000 1.058 350 V CA 1.053 63.335 62.300 -0.029 0.000 0.897 350 V CB -0.398 31.388 31.823 -0.062 0.000 1.052 350 V HN 1.976 nan 8.190 nan 0.000 0.480 351 G N 4.217 112.996 108.800 -0.036 0.000 2.619 351 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.686 351 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.686 351 G C 0.097 174.999 174.900 0.003 0.000 1.256 351 G CA -0.163 44.916 45.100 -0.035 0.000 0.826 351 G HN 0.592 nan 8.290 nan 0.000 0.619 352 E N -0.055 120.145 120.200 -0.000 0.000 2.268 352 E HA -0.121 4.227 4.350 -0.003 0.000 0.195 352 E C 2.422 179.042 176.600 0.034 0.000 0.995 352 E CA 1.483 57.892 56.400 0.015 0.000 0.836 352 E CB 0.082 29.787 29.700 0.008 0.000 0.763 352 E HN 0.645 nan 8.360 nan 0.000 0.491 353 Q N 0.310 120.132 119.800 0.038 0.000 2.212 353 Q HA -0.059 4.279 4.340 -0.003 0.000 0.199 353 Q C 1.804 177.853 176.000 0.082 0.000 0.950 353 Q CA 0.617 56.455 55.803 0.059 0.000 0.863 353 Q CB 0.201 28.977 28.738 0.062 0.000 0.944 353 Q HN 0.276 nan 8.270 nan 0.000 0.465 354 E N 0.561 120.812 120.200 0.085 0.000 2.152 354 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 354 E C 1.895 178.571 176.600 0.126 0.000 0.983 354 E CA 0.458 56.930 56.400 0.120 0.000 0.818 354 E CB 0.094 29.868 29.700 0.124 0.000 0.758 354 E HN 0.153 nan 8.360 nan 0.000 0.467 355 L N 1.204 122.483 121.223 0.094 0.000 2.141 355 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 355 L C 2.274 179.193 176.870 0.083 0.000 1.094 355 L CA 1.598 56.491 54.840 0.089 0.000 0.763 355 L CB -0.217 41.876 42.059 0.058 0.000 0.908 355 L HN -0.116 nan 8.230 nan 0.000 0.437 356 R N -0.340 120.204 120.500 0.074 0.000 2.090 356 R HA -0.169 4.169 4.340 -0.003 0.000 0.228 356 R C 2.371 178.720 176.300 0.081 0.000 1.110 356 R CA 1.474 57.612 56.100 0.063 0.000 0.973 356 R CB -0.155 30.177 30.300 0.054 0.000 0.869 356 R HN 0.399 nan 8.270 nan 0.000 0.440 357 K N -0.337 120.133 120.400 0.116 0.000 2.217 357 K HA -0.117 4.201 4.320 -0.003 0.000 0.202 357 K C 1.977 178.685 176.600 0.181 0.000 1.051 357 K CA 1.184 57.569 56.287 0.164 0.000 0.952 357 K CB -0.163 32.450 32.500 0.187 0.000 0.736 357 K HN 0.252 nan 8.250 nan 0.000 0.453 358 c N 1.387 120.089 118.600 0.169 0.000 2.486 358 c HA 0.056 4.624 4.570 -0.003 0.000 0.279 358 c C 2.223 176.372 174.090 0.099 0.000 1.302 358 c CA 0.528 56.978 56.329 0.202 0.000 1.720 358 c CB -1.098 41.532 42.510 0.199 0.000 2.030 358 c HN 0.540 nan 8.230 nan 0.000 0.490 359 N N 0.566 119.294 118.700 0.046 0.000 2.205 359 N HA -0.195 4.543 4.740 -0.003 0.000 0.186 359 N C 1.780 177.251 175.510 -0.066 0.000 1.015 359 N CA 1.414 54.457 53.050 -0.013 0.000 0.862 359 N CB -0.604 37.880 38.487 -0.006 0.000 0.986 359 N HN 0.730 nan 8.380 nan 0.000 0.429 360 Q N -0.379 119.371 119.800 -0.083 0.000 2.050 360 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 360 Q C 1.897 177.629 176.000 -0.446 0.000 0.980 360 Q CA 1.260 56.931 55.803 -0.220 0.000 0.840 360 Q CB -0.195 28.442 28.738 -0.168 0.000 0.898 360 Q HN 0.399 nan 8.270 nan 0.000 0.424 361 W N 0.458 121.331 121.300 -0.712 0.000 2.342 361 W HA -0.137 4.522 4.660 -0.003 0.000 0.297 361 W C 2.383 178.696 176.519 -0.343 0.000 1.213 361 W CA 1.644 58.541 57.345 -0.748 0.000 1.251 361 W CB -0.876 28.357 29.460 -0.379 0.000 1.136 361 W HN 0.164 nan 8.180 nan 0.000 0.526 362 S N -0.348 115.227 115.700 -0.208 0.000 2.406 362 S HA -0.036 4.432 4.470 -0.003 0.000 0.228 362 S C 2.080 176.588 174.600 -0.154 0.000 1.020 362 S CA 1.565 59.622 58.200 -0.239 0.000 0.965 362 S CB -0.881 62.218 63.200 -0.170 0.000 0.798 362 S HN 0.288 nan 8.310 nan 0.000 0.488 363 G N 0.525 109.243 108.800 -0.138 0.000 2.443 363 G HA2 0.007 3.965 3.960 -0.003 0.000 0.219 363 G HA3 0.007 3.965 3.960 -0.003 0.000 0.219 363 G C 0.989 175.842 174.900 -0.077 0.000 1.131 363 G CA 0.623 45.662 45.100 -0.102 0.000 0.775 363 G HN 0.528 nan 8.290 nan 0.000 0.547 364 L N 1.094 122.266 121.223 -0.085 0.000 2.857 364 L HA 0.215 4.553 4.340 -0.003 0.000 0.249 364 L C 2.211 179.225 176.870 0.241 0.000 1.172 364 L CA 0.558 55.422 54.840 0.039 0.000 0.980 364 L CB 1.017 43.009 42.059 -0.112 0.000 1.299 364 L HN 0.207 nan 8.230 nan 0.000 0.535 365 S N -1.421 114.341 115.700 0.103 0.000 2.558 365 S HA 0.015 4.483 4.470 -0.003 0.000 0.217 365 S C 0.702 175.336 174.600 0.058 0.000 0.975 365 S CA -0.053 58.203 58.200 0.093 0.000 0.912 365 S CB -0.259 62.847 63.200 -0.157 0.000 0.776 365 S HN 0.454 nan 8.310 nan 0.000 0.526 366 E N 0.366 120.591 120.200 0.040 0.000 2.416 366 E HA -0.153 4.195 4.350 -0.003 0.000 0.249 366 E C 0.580 177.173 176.600 -0.012 0.000 1.124 366 E CA 0.206 56.620 56.400 0.024 0.000 0.732 366 E CB -2.108 27.623 29.700 0.052 0.000 1.286 366 E HN 0.979 nan 8.360 nan 0.000 0.394 367 G N 0.234 109.012 108.800 -0.037 0.000 2.249 367 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.273 367 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.273 367 G C 0.623 175.487 174.900 -0.060 0.000 1.036 367 G CA 0.956 46.025 45.100 -0.052 0.000 0.824 367 G HN 0.898 nan 8.290 nan 0.000 0.504 368 S N -2.468 113.189 115.700 -0.072 0.000 2.523 368 S HA 0.594 5.062 4.470 -0.003 0.000 0.217 368 S C 0.374 174.900 174.600 -0.123 0.000 0.996 368 S CA 0.509 58.667 58.200 -0.071 0.000 0.921 368 S CB 1.140 64.317 63.200 -0.038 0.000 0.829 368 S HN 0.986 nan 8.310 nan 0.000 0.495 369 V N 1.580 121.368 119.914 -0.209 0.000 2.711 369 V HA 0.698 4.816 4.120 -0.003 0.000 0.304 369 V C -0.316 175.628 176.094 -0.250 0.000 1.097 369 V CA -0.215 61.899 62.300 -0.309 0.000 0.906 369 V CB 1.656 33.034 31.823 -0.743 0.000 1.015 369 V HN 0.471 nan 8.190 nan 0.000 0.427 370 T N 2.826 117.292 114.554 -0.145 0.000 2.888 370 T HA 0.714 5.062 4.350 -0.003 0.000 0.288 370 T C -0.748 173.934 174.700 -0.030 0.000 1.063 370 T CA -0.378 61.668 62.100 -0.091 0.000 1.010 370 T CB 1.919 70.754 68.868 -0.054 0.000 1.214 370 T HN 0.757 nan 8.240 nan 0.000 0.533 371 c N 1.138 119.741 118.600 0.004 0.000 2.707 371 c HA 0.905 5.474 4.570 -0.003 0.000 0.313 371 c C 0.529 174.654 174.090 0.058 0.000 1.209 371 c CA -0.604 55.765 56.329 0.066 0.000 1.635 371 c CB 1.462 44.019 42.510 0.078 0.000 2.206 371 c HN 1.006 nan 8.230 nan 0.000 0.485 372 S N 0.208 115.955 115.700 0.078 0.000 2.801 372 S HA 0.916 5.384 4.470 -0.003 0.000 0.312 372 S C -0.686 173.945 174.600 0.052 0.000 1.112 372 S CA -0.232 57.997 58.200 0.048 0.000 0.943 372 S CB 1.644 64.861 63.200 0.030 0.000 1.269 372 S HN 1.081 nan 8.310 nan 0.000 0.558 373 S N -0.713 115.003 115.700 0.026 0.000 2.565 373 S HA 0.733 5.201 4.470 -0.003 0.000 0.274 373 S C -1.660 172.937 174.600 -0.005 0.000 1.144 373 S CA 0.110 58.322 58.200 0.019 0.000 0.849 373 S CB 0.872 64.086 63.200 0.023 0.000 1.103 373 S HN 1.448 nan 8.310 nan 0.000 0.455 374 A N 1.298 124.107 122.820 -0.018 0.000 2.610 374 A HA 0.740 5.058 4.320 -0.003 0.000 0.291 374 A C 0.559 178.113 177.584 -0.050 0.000 1.086 374 A CA 0.044 52.059 52.037 -0.036 0.000 0.677 374 A CB 0.682 19.653 19.000 -0.048 0.000 1.278 374 A HN 1.631 nan 8.150 nan 0.000 0.414 375 S N -0.712 114.954 115.700 -0.057 0.000 2.496 375 S HA 0.243 4.712 4.470 -0.003 0.000 0.224 375 S C 0.817 175.360 174.600 -0.096 0.000 0.996 375 S CA 1.233 59.391 58.200 -0.069 0.000 0.927 375 S CB -0.526 62.639 63.200 -0.059 0.000 0.774 375 S HN 1.850 nan 8.310 nan 0.000 0.524 376 T N -3.014 111.482 114.554 -0.098 0.000 2.883 376 T HA 0.484 4.832 4.350 -0.003 0.000 0.296 376 T C 0.682 175.293 174.700 -0.147 0.000 1.117 376 T CA -0.396 61.632 62.100 -0.120 0.000 1.006 376 T CB 1.203 70.013 68.868 -0.097 0.000 1.191 376 T HN -0.124 nan 8.240 nan 0.000 0.508 377 T N 0.821 115.247 114.554 -0.213 0.000 2.708 377 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 377 T C 1.792 176.341 174.700 -0.251 0.000 1.037 377 T CA 1.521 63.430 62.100 -0.318 0.000 1.146 377 T CB -0.328 68.116 68.868 -0.707 0.000 0.865 377 T HN 0.667 nan 8.240 nan 0.000 0.435 378 E N 1.260 121.344 120.200 -0.193 0.000 2.058 378 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 378 E C 2.033 178.572 176.600 -0.100 0.000 0.997 378 E CA 1.276 57.605 56.400 -0.117 0.000 0.801 378 E CB -0.361 29.299 29.700 -0.067 0.000 0.746 378 E HN 0.464 nan 8.360 nan 0.000 0.450 379 D N 0.188 120.532 120.400 -0.094 0.000 2.221 379 D HA -0.127 4.511 4.640 -0.003 0.000 0.204 379 D C 1.886 178.139 176.300 -0.078 0.000 0.982 379 D CA 0.611 54.565 54.000 -0.077 0.000 0.857 379 D CB -0.377 40.383 40.800 -0.068 0.000 0.934 379 D HN 0.148 nan 8.370 nan 0.000 0.475 380 c N 0.090 118.633 118.600 -0.096 0.000 2.467 380 c HA 0.065 4.633 4.570 -0.003 0.000 0.279 380 c C 2.645 176.674 174.090 -0.102 0.000 1.347 380 c CA -0.192 56.080 56.329 -0.095 0.000 1.748 380 c CB -0.745 41.697 42.510 -0.113 0.000 1.977 380 c HN 0.338 nan 8.230 nan 0.000 0.501 381 I N 1.233 121.736 120.570 -0.111 0.000 2.315 381 I HA -0.156 4.012 4.170 -0.003 0.000 0.248 381 I C 2.757 178.824 176.117 -0.082 0.000 1.117 381 I CA 1.636 62.875 61.300 -0.102 0.000 1.404 381 I CB -0.978 36.963 38.000 -0.098 0.000 1.071 381 I HN 0.266 nan 8.210 nan 0.000 0.419 382 A N 1.230 124.005 122.820 -0.075 0.000 1.972 382 A HA -0.124 4.195 4.320 -0.003 0.000 0.219 382 A C 2.330 179.879 177.584 -0.059 0.000 1.169 382 A CA 1.251 53.248 52.037 -0.067 0.000 0.635 382 A CB -0.650 18.311 19.000 -0.065 0.000 0.810 382 A HN 0.397 nan 8.150 nan 0.000 0.446 383 L N -0.627 120.564 121.223 -0.054 0.000 2.156 383 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 383 L C 2.345 179.197 176.870 -0.029 0.000 1.095 383 L CA 0.652 55.472 54.840 -0.034 0.000 0.770 383 L CB -0.275 41.764 42.059 -0.033 0.000 0.914 383 L HN 0.255 nan 8.230 nan 0.000 0.439 384 V N -0.130 119.753 119.914 -0.052 0.000 2.548 384 V HA -0.224 3.895 4.120 -0.003 0.000 0.249 384 V C 2.298 178.373 176.094 -0.031 0.000 1.055 384 V CA 1.221 63.491 62.300 -0.050 0.000 1.065 384 V CB -0.322 31.452 31.823 -0.081 0.000 0.681 384 V HN 0.349 nan 8.190 nan 0.000 0.462 385 L N -0.418 120.782 121.223 -0.039 0.000 2.093 385 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 385 L C 2.302 179.165 176.870 -0.013 0.000 1.085 385 L CA 1.484 56.305 54.840 -0.033 0.000 0.755 385 L CB -0.521 41.508 42.059 -0.051 0.000 0.904 385 L HN 0.241 nan 8.230 nan 0.000 0.435 386 K N 0.035 120.426 120.400 -0.015 0.000 2.525 386 K HA 0.072 4.390 4.320 -0.003 0.000 0.192 386 K C 1.250 177.958 176.600 0.180 0.000 1.029 386 K CA 0.539 56.834 56.287 0.013 0.000 1.029 386 K CB 0.078 32.556 32.500 -0.037 0.000 0.814 386 K HN 0.394 nan 8.250 nan 0.000 0.503 387 G N 1.337 110.201 108.800 0.106 0.000 2.168 387 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.263 387 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.263 387 G C 0.608 175.556 174.900 0.080 0.000 0.977 387 G CA 0.820 45.979 45.100 0.098 0.000 0.659 387 G HN 0.478 nan 8.290 nan 0.000 0.533 388 E N -0.156 120.091 120.200 0.078 0.000 2.122 388 E HA 0.410 4.758 4.350 -0.003 0.000 0.190 388 E C 1.752 178.367 176.600 0.025 0.000 0.977 388 E CA 0.799 57.234 56.400 0.058 0.000 0.820 388 E CB 0.145 29.883 29.700 0.063 0.000 0.770 388 E HN 0.764 nan 8.360 nan 0.000 0.462 389 A N 0.197 123.021 122.820 0.006 0.000 2.312 389 A HA 0.349 4.667 4.320 -0.003 0.000 0.310 389 A C -0.178 177.386 177.584 -0.034 0.000 1.139 389 A CA -0.627 51.400 52.037 -0.016 0.000 0.886 389 A CB 1.165 20.142 19.000 -0.038 0.000 1.350 389 A HN -0.082 nan 8.150 nan 0.000 0.479 390 D N -1.391 118.971 120.400 -0.063 0.000 3.195 390 D HA 0.417 5.055 4.640 -0.003 0.000 0.245 390 D C 0.468 176.664 176.300 -0.173 0.000 1.462 390 D CA 1.133 55.086 54.000 -0.079 0.000 1.259 390 D CB 0.556 41.337 40.800 -0.031 0.000 1.199 390 D HN 0.705 nan 8.370 nan 0.000 0.345 391 A N 0.618 123.254 122.820 -0.308 0.000 2.435 391 A HA 0.876 5.194 4.320 -0.003 0.000 0.296 391 A C -1.011 175.877 177.584 -1.161 0.000 1.147 391 A CA -0.484 51.205 52.037 -0.579 0.000 0.775 391 A CB 1.814 20.512 19.000 -0.504 0.000 1.340 391 A HN 0.266 nan 8.150 nan 0.000 0.427 392 M N -0.681 118.263 119.600 -1.093 0.000 2.415 392 M HA 0.409 4.887 4.480 -0.003 0.000 0.292 392 M C -0.854 175.226 176.300 -0.365 0.000 1.107 392 M CA -0.331 54.412 55.300 -0.928 0.000 0.927 392 M CB 1.313 33.603 32.600 -0.517 0.000 1.808 392 M HN 0.566 nan 8.290 nan 0.000 0.509 393 S N 3.171 118.799 115.700 -0.121 0.000 2.465 393 S HA 0.590 5.058 4.470 -0.003 0.000 0.280 393 S C -0.676 173.941 174.600 0.028 0.000 1.232 393 S CA -0.254 57.953 58.200 0.011 0.000 1.066 393 S CB -0.199 62.978 63.200 -0.038 0.000 0.929 393 S HN 0.574 nan 8.310 nan 0.000 0.494 394 L N 3.781 125.028 121.223 0.039 0.000 2.342 394 L HA 0.503 4.841 4.340 -0.003 0.000 0.271 394 L C -0.061 176.782 176.870 -0.046 0.000 1.008 394 L CA -1.083 53.777 54.840 0.033 0.000 0.818 394 L CB 1.931 44.027 42.059 0.061 0.000 1.296 394 L HN 0.543 nan 8.230 nan 0.000 0.427 395 D N 0.771 121.094 120.400 -0.129 0.000 2.339 395 D HA 0.181 4.819 4.640 -0.003 0.000 0.245 395 D C 1.311 177.638 176.300 0.045 0.000 1.115 395 D CA 0.353 54.128 54.000 -0.376 0.000 0.917 395 D CB 1.860 42.532 40.800 -0.213 0.000 1.192 395 D HN 0.603 nan 8.370 nan 0.000 0.428 396 G N 1.994 110.902 108.800 0.179 0.000 2.562 396 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.223 396 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.223 396 G C 1.288 176.372 174.900 0.305 0.000 1.102 396 G CA 0.914 46.201 45.100 0.313 0.000 0.742 396 G HN 0.604 nan 8.290 nan 0.000 0.587 397 G N -0.526 108.357 108.800 0.139 0.000 2.408 397 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.215 397 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.215 397 G C 1.452 176.337 174.900 -0.026 0.000 1.156 397 G CA 0.554 45.659 45.100 0.008 0.000 0.793 397 G HN 0.445 nan 8.290 nan 0.000 0.535 398 Y N 0.601 120.962 120.300 0.103 0.000 2.546 398 Y HA 0.134 4.682 4.550 -0.003 0.000 0.287 398 Y C 2.607 178.546 175.900 0.064 0.000 1.158 398 Y CA -0.326 57.809 58.100 0.059 0.000 1.307 398 Y CB -0.047 38.418 38.460 0.009 0.000 1.036 398 Y HN 0.042 nan 8.280 nan 0.000 0.532 399 V N -1.063 118.994 119.914 0.238 0.000 2.667 399 V HA -0.278 3.841 4.120 -0.003 0.000 0.252 399 V C 1.973 178.177 176.094 0.183 0.000 1.065 399 V CA 1.474 63.892 62.300 0.197 0.000 1.083 399 V CB -0.881 31.097 31.823 0.258 0.000 0.692 399 V HN 0.433 nan 8.190 nan 0.000 0.468 400 Y N 1.785 122.140 120.300 0.092 0.000 2.153 400 Y HA -0.212 4.336 4.550 -0.003 0.000 0.289 400 Y C 2.641 178.467 175.900 -0.123 0.000 1.127 400 Y CA 2.284 60.395 58.100 0.019 0.000 1.131 400 Y CB -0.535 37.941 38.460 0.027 0.000 0.995 400 Y HN 0.186 nan 8.280 nan 0.000 0.505 401 T N 0.877 115.436 114.554 0.009 0.000 2.746 401 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 401 T C 2.096 176.684 174.700 -0.186 0.000 1.039 401 T CA 1.436 63.474 62.100 -0.104 0.000 1.142 401 T CB -0.781 68.129 68.868 0.069 0.000 0.866 401 T HN 0.490 nan 8.240 nan 0.000 0.444 402 A N 1.287 124.043 122.820 -0.107 0.000 1.972 402 A HA 0.121 4.439 4.320 -0.003 0.000 0.219 402 A C 2.575 180.022 177.584 -0.228 0.000 1.169 402 A CA 1.737 53.699 52.037 -0.126 0.000 0.635 402 A CB -1.206 17.756 19.000 -0.064 0.000 0.810 402 A HN 0.518 nan 8.150 nan 0.000 0.446 403 G N -0.586 107.985 108.800 -0.382 0.000 2.422 403 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.218 403 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.218 403 G C 1.511 175.876 174.900 -0.891 0.000 1.140 403 G CA 0.814 45.486 45.100 -0.713 0.000 0.775 403 G HN 0.553 nan 8.290 nan 0.000 0.545 404 K N -0.541 119.398 120.400 -0.769 0.000 2.404 404 K HA 0.152 4.470 4.320 -0.003 0.000 0.194 404 K C 0.938 177.363 176.600 -0.292 0.000 1.023 404 K CA -0.168 55.788 56.287 -0.553 0.000 1.094 404 K CB 0.321 32.477 32.500 -0.572 0.000 0.841 404 K HN 0.257 nan 8.250 nan 0.000 0.523 405 c N 0.178 118.628 118.600 -0.249 0.000 2.974 405 c HA 0.267 4.836 4.570 -0.003 0.000 0.282 405 c C 1.495 175.515 174.090 -0.116 0.000 1.292 405 c CA 0.097 56.338 56.329 -0.148 0.000 1.710 405 c CB -0.399 42.036 42.510 -0.123 0.000 2.036 405 c HN 0.768 nan 8.230 nan 0.000 0.629 406 G N 0.850 109.574 108.800 -0.128 0.000 2.213 406 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.226 406 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.226 406 G C 0.085 174.955 174.900 -0.050 0.000 0.992 406 G CA -0.243 44.816 45.100 -0.068 0.000 0.632 406 G HN 0.454 nan 8.290 nan 0.000 0.511 407 L N 1.008 122.188 121.223 -0.072 0.000 2.464 407 L HA 0.614 4.952 4.340 -0.003 0.000 0.264 407 L C 1.108 177.963 176.870 -0.025 0.000 1.199 407 L CA -0.216 54.593 54.840 -0.052 0.000 0.818 407 L CB 1.115 43.131 42.059 -0.072 0.000 1.102 407 L HN 0.491 nan 8.230 nan 0.000 0.473 408 V N -1.006 118.900 119.914 -0.014 0.000 3.102 408 V HA 0.674 4.792 4.120 -0.003 0.000 0.312 408 V C -2.744 173.336 176.094 -0.023 0.000 1.135 408 V CA -2.438 59.869 62.300 0.011 0.000 1.022 408 V CB 1.776 33.617 31.823 0.029 0.000 1.056 408 V HN 0.489 nan 8.190 nan 0.000 0.436 409 P HA 0.480 nan 4.420 nan 0.000 0.274 409 P C 0.146 177.401 177.300 -0.075 0.000 1.231 409 P CA -0.045 62.979 63.100 -0.128 0.000 0.790 409 P CB 1.422 32.942 31.700 -0.301 0.000 0.951 410 V N 0.978 120.859 119.914 -0.055 0.000 3.161 410 V HA 0.255 4.373 4.120 -0.003 0.000 0.221 410 V C 0.529 176.635 176.094 0.020 0.000 1.296 410 V CA 0.472 62.773 62.300 0.001 0.000 1.306 410 V CB -0.283 31.562 31.823 0.037 0.000 1.171 410 V HN 0.303 nan 8.190 nan 0.000 0.513 411 L N 0.103 121.356 121.223 0.051 0.000 2.388 411 L HA 0.881 5.219 4.340 -0.003 0.000 0.264 411 L C -0.770 176.155 176.870 0.092 0.000 0.998 411 L CA -0.560 54.328 54.840 0.080 0.000 0.817 411 L CB 2.134 44.276 42.059 0.138 0.000 1.338 411 L HN 0.272 nan 8.230 nan 0.000 0.414 412 A N 1.501 124.381 122.820 0.100 0.000 2.380 412 A HA 0.634 4.952 4.320 -0.003 0.000 0.315 412 A C -0.796 176.824 177.584 0.059 0.000 1.101 412 A CA -0.598 51.523 52.037 0.140 0.000 0.771 412 A CB 1.177 20.337 19.000 0.267 0.000 1.287 412 A HN 0.734 nan 8.150 nan 0.000 0.436 413 E N 1.244 121.447 120.200 0.006 0.000 2.360 413 E HA 0.113 4.461 4.350 -0.003 0.000 0.269 413 E C -0.816 175.464 176.600 -0.533 0.000 1.022 413 E CA -0.197 56.033 56.400 -0.284 0.000 0.887 413 E CB 0.631 30.110 29.700 -0.370 0.000 0.990 413 E HN 0.456 nan 8.360 nan 0.000 0.426 414 N N 3.216 121.604 118.700 -0.519 0.000 2.626 414 N HA 0.111 4.849 4.740 -0.003 0.000 0.242 414 N C -1.620 173.668 175.510 -0.371 0.000 1.005 414 N CA -0.316 52.509 53.050 -0.374 0.000 0.905 414 N CB 0.239 38.622 38.487 -0.174 0.000 1.128 414 N HN 0.288 nan 8.380 nan 0.000 0.512 415 Y N 1.002 121.261 120.300 -0.069 0.000 2.326 415 Y HA 0.138 4.686 4.550 -0.004 0.000 0.333 415 Y C 1.348 177.200 175.900 -0.079 0.000 1.240 415 Y CA -0.420 57.621 58.100 -0.097 0.000 1.365 415 Y CB 0.535 38.939 38.460 -0.094 0.000 1.289 415 Y HN 0.265 nan 8.280 nan 0.000 0.548 416 K N 2.083 122.526 120.400 0.072 0.000 2.530 416 K HA 0.003 4.321 4.320 -0.003 0.000 0.280 416 K C 0.084 176.695 176.600 0.019 0.000 1.004 416 K CA 0.017 56.311 56.287 0.013 0.000 1.071 416 K CB 0.299 32.792 32.500 -0.012 0.000 0.876 416 K HN 0.870 nan 8.250 nan 0.000 0.487 417 S N 3.732 119.435 115.700 0.004 0.000 2.584 417 S HA -0.013 4.455 4.470 -0.003 0.000 0.270 417 S C 0.215 174.810 174.600 -0.009 0.000 1.346 417 S CA -0.668 57.533 58.200 0.003 0.000 1.018 417 S CB 1.106 64.304 63.200 -0.004 0.000 0.899 417 S HN 0.680 nan 8.310 nan 0.000 0.542 418 Q N 1.689 121.481 119.800 -0.013 0.000 2.580 418 Q HA 0.057 4.395 4.340 -0.003 0.000 0.232 418 Q C -0.383 175.601 176.000 -0.026 0.000 1.326 418 Q CA 0.488 56.275 55.803 -0.027 0.000 0.887 418 Q CB -0.758 27.959 28.738 -0.035 0.000 1.617 418 Q HN 0.683 nan 8.270 nan 0.000 0.554 419 Q N -0.077 119.708 119.800 -0.026 0.000 2.368 419 Q HA -0.212 4.126 4.340 -0.003 0.000 0.354 419 Q C 0.041 176.029 176.000 -0.019 0.000 1.260 419 Q CA 1.022 56.811 55.803 -0.023 0.000 1.081 419 Q CB -1.234 27.489 28.738 -0.024 0.000 1.196 419 Q HN 0.561 nan 8.270 nan 0.000 0.299 420 S N -1.842 113.848 115.700 -0.016 0.000 3.249 420 S HA 0.359 4.828 4.470 -0.003 0.000 0.237 420 S C 0.500 175.092 174.600 -0.013 0.000 1.007 420 S CA 0.284 58.475 58.200 -0.014 0.000 0.811 420 S CB 0.560 63.753 63.200 -0.012 0.000 0.832 420 S HN 0.639 nan 8.310 nan 0.000 0.573 421 S N 1.345 117.038 115.700 -0.012 0.000 2.841 421 S HA 0.622 5.090 4.470 -0.003 0.000 0.318 421 S C -1.587 173.004 174.600 -0.013 0.000 1.127 421 S CA -0.972 57.221 58.200 -0.012 0.000 0.883 421 S CB 0.888 64.083 63.200 -0.010 0.000 1.271 421 S HN 0.244 nan 8.310 nan 0.000 0.567 422 D N 0.658 121.050 120.400 -0.013 0.000 2.478 422 D HA 0.391 5.029 4.640 -0.003 0.000 0.263 422 D C -2.734 173.557 176.300 -0.014 0.000 1.153 422 D CA -1.754 52.237 54.000 -0.014 0.000 1.038 422 D CB -0.564 40.228 40.800 -0.013 0.000 1.120 422 D HN 0.206 nan 8.370 nan 0.000 0.564 423 P HA -0.124 nan 4.420 nan 0.000 0.198 423 P C -0.287 177.005 177.300 -0.014 0.000 0.910 423 P CA 0.692 63.783 63.100 -0.016 0.000 1.202 423 P CB -0.381 31.310 31.700 -0.015 0.000 1.231 424 D N 3.924 124.316 120.400 -0.014 0.000 2.450 424 D HA -0.024 4.615 4.640 -0.003 0.000 0.247 424 D C -1.133 175.162 176.300 -0.009 0.000 1.162 424 D CA -1.292 52.702 54.000 -0.010 0.000 0.879 424 D CB 0.996 41.789 40.800 -0.010 0.000 1.163 424 D HN 0.157 nan 8.370 nan 0.000 0.472 425 P HA -0.047 nan 4.420 nan 0.000 0.215 425 P C -0.035 177.265 177.300 0.001 0.000 1.157 425 P CA 0.866 63.964 63.100 -0.003 0.000 0.859 425 P CB 0.253 31.951 31.700 -0.002 0.000 0.786 426 N N -1.180 117.523 118.700 0.005 0.000 2.802 426 N HA 0.036 4.774 4.740 -0.003 0.000 0.288 426 N C 0.918 176.437 175.510 0.014 0.000 1.268 426 N CA -0.144 52.913 53.050 0.012 0.000 1.035 426 N CB -0.946 37.552 38.487 0.019 0.000 1.353 426 N HN 0.120 nan 8.380 nan 0.000 0.522 427 c N -0.898 117.704 118.600 0.003 0.000 2.422 427 c HA -0.024 4.545 4.570 -0.003 0.000 0.279 427 c C 2.252 176.342 174.090 0.000 0.000 1.305 427 c CA 0.662 56.987 56.329 -0.006 0.000 1.757 427 c CB -0.668 41.826 42.510 -0.027 0.000 1.962 427 c HN 0.391 nan 8.230 nan 0.000 0.499 428 V N 0.683 120.599 119.914 0.004 0.000 2.515 428 V HA -0.111 4.007 4.120 -0.003 0.000 0.250 428 V C 1.988 178.091 176.094 0.015 0.000 1.058 428 V CA 2.321 64.623 62.300 0.004 0.000 1.064 428 V CB -0.542 31.285 31.823 0.007 0.000 0.675 428 V HN 0.565 nan 8.190 nan 0.000 0.461 429 D N -0.796 119.630 120.400 0.042 0.000 2.349 429 D HA 0.066 4.704 4.640 -0.003 0.000 0.214 429 D C 1.139 177.555 176.300 0.193 0.000 1.063 429 D CA -0.024 54.031 54.000 0.092 0.000 0.847 429 D CB 0.204 41.057 40.800 0.089 0.000 0.933 429 D HN 0.310 nan 8.370 nan 0.000 0.513 430 R N 2.057 122.630 120.500 0.123 0.000 2.347 430 R HA 0.182 4.520 4.340 -0.003 0.000 0.304 430 R C -2.544 173.856 176.300 0.168 0.000 1.072 430 R CA -1.210 54.955 56.100 0.109 0.000 0.980 430 R CB 0.751 31.078 30.300 0.046 0.000 0.986 430 R HN -0.211 nan 8.270 nan 0.000 0.448 431 P HA -0.009 nan 4.420 nan 0.000 0.271 431 P C -0.845 176.502 177.300 0.078 0.000 1.218 431 P CA -0.396 62.783 63.100 0.131 0.000 0.780 431 P CB 0.753 32.410 31.700 -0.072 0.000 0.901 432 V N 0.760 120.732 119.914 0.097 0.000 2.686 432 V HA 0.157 4.276 4.120 -0.003 0.000 0.295 432 V C 1.104 177.215 176.094 0.028 0.000 1.055 432 V CA 0.113 62.449 62.300 0.061 0.000 1.050 432 V CB 0.461 32.332 31.823 0.080 0.000 0.984 432 V HN 0.540 nan 8.190 nan 0.000 0.482 433 E N 2.774 122.993 120.200 0.031 0.000 2.389 433 E HA 0.358 4.706 4.350 -0.003 0.000 0.199 433 E C 1.068 177.666 176.600 -0.003 0.000 0.978 433 E CA 0.657 57.061 56.400 0.007 0.000 0.912 433 E CB 0.717 30.422 29.700 0.008 0.000 0.907 433 E HN 1.259 nan 8.360 nan 0.000 0.494 434 G N 1.785 110.613 108.800 0.047 0.000 2.712 434 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.686 434 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.686 434 G C -0.566 174.373 174.900 0.066 0.000 1.321 434 G CA -0.305 44.809 45.100 0.023 0.000 0.813 434 G HN 0.251 nan 8.290 nan 0.000 0.599 435 Y N -1.262 119.030 120.300 -0.013 0.000 2.545 435 Y HA 0.859 5.407 4.550 -0.003 0.000 0.324 435 Y C 0.339 176.165 175.900 -0.123 0.000 1.220 435 Y CA -1.813 56.218 58.100 -0.114 0.000 1.290 435 Y CB 1.129 39.448 38.460 -0.235 0.000 1.355 435 Y HN 0.546 nan 8.280 nan 0.000 0.516 436 L N 2.420 123.688 121.223 0.075 0.000 2.305 436 L HA 0.678 5.016 4.340 -0.003 0.000 0.284 436 L C -0.239 176.686 176.870 0.091 0.000 1.013 436 L CA -1.243 53.570 54.840 -0.044 0.000 0.819 436 L CB 1.567 43.506 42.059 -0.200 0.000 1.227 436 L HN 0.897 nan 8.230 nan 0.000 0.417 437 A N 4.287 127.159 122.820 0.087 0.000 2.354 437 A HA 0.649 4.967 4.320 -0.003 0.000 0.281 437 A C -0.128 177.533 177.584 0.128 0.000 1.174 437 A CA -0.350 51.774 52.037 0.144 0.000 0.828 437 A CB 0.449 19.509 19.000 0.100 0.000 1.099 437 A HN 0.583 nan 8.150 nan 0.000 0.516 438 V N -0.851 119.141 119.914 0.130 0.000 3.160 438 V HA 0.974 5.093 4.120 -0.003 0.000 0.310 438 V C 0.005 176.178 176.094 0.131 0.000 1.181 438 V CA -0.532 61.828 62.300 0.101 0.000 1.047 438 V CB 1.326 33.188 31.823 0.064 0.000 1.068 438 V HN 1.602 nan 8.190 nan 0.000 0.441 439 A N 1.129 124.007 122.820 0.097 0.000 2.320 439 A HA 0.960 5.278 4.320 -0.003 0.000 0.334 439 A C -0.707 176.871 177.584 -0.010 0.000 1.147 439 A CA -0.732 51.336 52.037 0.052 0.000 0.820 439 A CB 1.681 20.784 19.000 0.171 0.000 1.218 439 A HN 1.528 nan 8.150 nan 0.000 0.482 440 V N 1.379 121.237 119.914 -0.094 0.000 2.841 440 V HA 0.702 4.821 4.120 -0.003 0.000 0.310 440 V C -0.349 175.738 176.094 -0.012 0.000 1.090 440 V CA -0.392 61.909 62.300 0.002 0.000 0.930 440 V CB 1.612 33.469 31.823 0.057 0.000 1.014 440 V HN 1.239 nan 8.190 nan 0.000 0.425 441 V N 1.384 121.354 119.914 0.093 0.000 3.202 441 V HA 0.689 4.808 4.120 -0.003 0.000 0.306 441 V C -0.544 175.657 176.094 0.179 0.000 1.283 441 V CA -1.323 61.028 62.300 0.086 0.000 1.065 441 V CB 2.068 33.919 31.823 0.046 0.000 1.079 441 V HN 0.781 nan 8.190 nan 0.000 0.448 442 R N -0.134 120.413 120.500 0.079 0.000 2.543 442 R HA 0.509 4.847 4.340 -0.003 0.000 0.268 442 R C 1.114 177.375 176.300 -0.064 0.000 1.067 442 R CA -0.610 55.462 56.100 -0.045 0.000 1.142 442 R CB 0.855 31.105 30.300 -0.083 0.000 1.110 442 R HN 0.732 nan 8.270 nan 0.000 0.549 443 R N 0.380 120.795 120.500 -0.142 0.000 2.066 443 R HA -0.054 4.284 4.340 -0.003 0.000 0.224 443 R C 1.797 178.061 176.300 -0.059 0.000 1.122 443 R CA 1.367 57.416 56.100 -0.085 0.000 0.974 443 R CB -0.048 30.184 30.300 -0.113 0.000 0.871 443 R HN 0.602 nan 8.270 nan 0.000 0.435 444 S N 1.235 116.890 115.700 -0.076 0.000 2.380 444 S HA -0.142 4.326 4.470 -0.003 0.000 0.229 444 S C 0.185 174.768 174.600 -0.028 0.000 1.043 444 S CA 1.382 59.552 58.200 -0.049 0.000 1.038 444 S CB -0.310 62.858 63.200 -0.054 0.000 0.872 444 S HN 0.370 nan 8.310 nan 0.000 0.456 445 D N 1.848 122.234 120.400 -0.023 0.000 2.402 445 D HA 0.179 4.817 4.640 -0.003 0.000 0.235 445 D C 1.107 177.409 176.300 0.003 0.000 1.226 445 D CA 0.188 54.184 54.000 -0.006 0.000 0.918 445 D CB 1.037 41.837 40.800 -0.001 0.000 1.043 445 D HN 0.445 nan 8.370 nan 0.000 0.506 446 T N -2.033 112.524 114.554 0.005 0.000 3.035 446 T HA -0.121 4.228 4.350 -0.003 0.000 0.259 446 T C 1.836 176.548 174.700 0.020 0.000 1.078 446 T CA 0.429 62.536 62.100 0.011 0.000 1.132 446 T CB -0.045 68.826 68.868 0.006 0.000 0.900 446 T HN 0.220 nan 8.240 nan 0.000 0.480 447 S N 1.171 116.882 115.700 0.019 0.000 2.507 447 S HA 0.139 4.607 4.470 -0.003 0.000 0.235 447 S C 0.831 175.451 174.600 0.033 0.000 0.988 447 S CA -0.257 57.957 58.200 0.023 0.000 0.944 447 S CB -0.699 62.512 63.200 0.017 0.000 0.762 447 S HN 0.318 nan 8.310 nan 0.000 0.526 448 L N 3.862 125.109 121.223 0.039 0.000 2.418 448 L HA 0.442 4.780 4.340 -0.003 0.000 0.274 448 L C 0.567 177.485 176.870 0.080 0.000 1.135 448 L CA 0.850 55.724 54.840 0.057 0.000 0.870 448 L CB 0.256 42.348 42.059 0.056 0.000 1.154 448 L HN 0.601 nan 8.230 nan 0.000 0.462 449 T N 1.048 115.660 114.554 0.098 0.000 2.838 449 T HA 0.208 4.556 4.350 -0.003 0.000 0.292 449 T C 0.786 175.616 174.700 0.217 0.000 1.113 449 T CA -0.674 61.513 62.100 0.144 0.000 1.008 449 T CB 0.716 69.650 68.868 0.109 0.000 1.259 449 T HN 0.656 nan 8.240 nan 0.000 0.520 450 W N 1.013 122.349 121.300 0.060 0.000 2.425 450 W HA -0.077 4.582 4.660 -0.002 0.000 0.277 450 W C 0.874 177.430 176.519 0.061 0.000 1.231 450 W CA 0.937 58.329 57.345 0.078 0.000 1.248 450 W CB -0.046 29.453 29.460 0.066 0.000 1.117 450 W HN 0.653 nan 8.180 nan 0.000 0.568 451 N N 0.220 118.927 118.700 0.012 0.000 2.463 451 N HA -0.102 4.636 4.740 -0.003 0.000 0.181 451 N C 1.238 176.665 175.510 -0.138 0.000 1.078 451 N CA 1.453 54.430 53.050 -0.121 0.000 0.902 451 N CB 0.008 38.487 38.487 -0.013 0.000 0.970 451 N HN 0.095 nan 8.380 nan 0.000 0.451 452 S N -1.179 114.474 115.700 -0.079 0.000 2.855 452 S HA 0.174 4.642 4.470 -0.003 0.000 0.249 452 S C 1.143 175.725 174.600 -0.030 0.000 1.033 452 S CA -0.501 57.665 58.200 -0.057 0.000 1.038 452 S CB 0.135 63.328 63.200 -0.012 0.000 0.960 452 S HN -0.037 nan 8.310 nan 0.000 0.548 453 V N 2.334 122.216 119.914 -0.053 0.000 2.591 453 V HA 0.083 4.201 4.120 -0.003 0.000 0.249 453 V C 0.845 177.021 176.094 0.136 0.000 1.053 453 V CA 1.040 63.386 62.300 0.076 0.000 1.068 453 V CB -0.502 31.420 31.823 0.164 0.000 0.689 453 V HN 0.711 nan 8.190 nan 0.000 0.462 454 K N 0.274 120.648 120.400 -0.044 0.000 2.447 454 K HA 0.448 4.766 4.320 -0.003 0.000 0.281 454 K C 0.833 177.424 176.600 -0.014 0.000 1.031 454 K CA 0.587 56.810 56.287 -0.107 0.000 1.019 454 K CB 0.509 32.815 32.500 -0.323 0.000 0.918 454 K HN 0.317 nan 8.250 nan 0.000 0.476 455 G N 1.863 110.704 108.800 0.069 0.000 2.391 455 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.204 455 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.204 455 G C -0.214 174.781 174.900 0.158 0.000 1.012 455 G CA -0.268 44.881 45.100 0.082 0.000 0.651 455 G HN 0.534 nan 8.290 nan 0.000 0.494 456 K N 0.976 121.503 120.400 0.211 0.000 2.140 456 K HA 0.654 4.972 4.320 -0.003 0.000 0.237 456 K C 0.509 177.251 176.600 0.236 0.000 1.045 456 K CA -0.122 56.277 56.287 0.186 0.000 0.896 456 K CB 0.346 32.929 32.500 0.138 0.000 1.122 456 K HN 0.253 nan 8.250 nan 0.000 0.503 457 K N 0.299 120.769 120.400 0.116 0.000 2.185 457 K HA 0.289 4.607 4.320 -0.003 0.000 0.271 457 K C -0.467 176.087 176.600 -0.077 0.000 1.013 457 K CA -0.360 55.968 56.287 0.068 0.000 0.943 457 K CB 1.157 33.683 32.500 0.043 0.000 0.998 457 K HN 0.682 nan 8.250 nan 0.000 0.468 458 S N -0.012 115.593 115.700 -0.159 0.000 2.599 458 S HA 0.576 5.044 4.470 -0.003 0.000 0.287 458 S C -0.902 173.606 174.600 -0.153 0.000 1.105 458 S CA -0.979 56.996 58.200 -0.375 0.000 0.899 458 S CB 1.240 63.888 63.200 -0.920 0.000 1.100 458 S HN 0.556 nan 8.310 nan 0.000 0.482 459 c N 3.156 121.597 118.600 -0.265 0.000 2.437 459 c HA 0.533 5.101 4.570 -0.003 0.000 0.307 459 c C -0.014 174.008 174.090 -0.113 0.000 1.093 459 c CA -0.570 55.677 56.329 -0.137 0.000 1.463 459 c CB -1.250 41.112 42.510 -0.246 0.000 1.926 459 c HN 0.872 nan 8.230 nan 0.000 0.420 460 H N 0.922 120.059 119.070 0.111 0.000 2.488 460 H HA 0.215 4.769 4.556 -0.003 0.000 0.347 460 H C 0.972 176.359 175.328 0.098 0.000 1.174 460 H CA -0.160 56.006 56.048 0.197 0.000 1.307 460 H CB 1.429 31.382 29.762 0.319 0.000 1.517 460 H HN 0.432 nan 8.280 nan 0.000 0.554 461 T N 1.144 115.798 114.554 0.166 0.000 2.668 461 T HA 0.120 4.468 4.350 -0.003 0.000 0.262 461 T C 0.576 175.238 174.700 -0.064 0.000 1.045 461 T CA 1.312 63.385 62.100 -0.045 0.000 1.152 461 T CB 0.082 68.887 68.868 -0.105 0.000 0.864 461 T HN 0.794 nan 8.240 nan 0.000 0.419 462 A N -0.512 122.344 122.820 0.059 0.000 2.574 462 A HA 0.494 4.812 4.320 -0.003 0.000 0.298 462 A C -1.035 176.535 177.584 -0.024 0.000 0.987 462 A CA -0.957 51.120 52.037 0.068 0.000 0.678 462 A CB 0.329 19.411 19.000 0.138 0.000 1.296 462 A HN 0.069 nan 8.150 nan 0.000 0.420 463 V N 2.618 122.395 119.914 -0.229 0.000 2.694 463 V HA 0.246 4.364 4.120 -0.003 0.000 0.306 463 V C 0.751 176.586 176.094 -0.433 0.000 1.054 463 V CA 1.683 63.576 62.300 -0.679 0.000 1.161 463 V CB 0.383 31.711 31.823 -0.826 0.000 0.916 463 V HN 1.058 nan 8.190 nan 0.000 0.490 464 D N 1.545 121.648 120.400 -0.495 0.000 3.077 464 D HA -0.155 4.483 4.640 -0.003 0.000 0.212 464 D C 0.561 176.595 176.300 -0.442 0.000 1.125 464 D CA 0.984 54.783 54.000 -0.333 0.000 0.970 464 D CB -0.462 40.169 40.800 -0.282 0.000 1.110 464 D HN 0.669 nan 8.370 nan 0.000 0.419 465 R N -0.159 120.166 120.500 -0.292 0.000 2.549 465 R HA 0.433 4.771 4.340 -0.003 0.000 0.267 465 R C 1.602 177.915 176.300 0.021 0.000 1.045 465 R CA -0.282 55.672 56.100 -0.243 0.000 1.115 465 R CB 0.815 31.035 30.300 -0.134 0.000 1.121 465 R HN -0.116 nan 8.270 nan 0.000 0.543 466 T N 0.766 115.386 114.554 0.110 0.000 2.590 466 T HA -0.138 4.210 4.350 -0.003 0.000 0.257 466 T C 1.681 176.504 174.700 0.206 0.000 1.080 466 T CA 1.649 63.877 62.100 0.212 0.000 1.180 466 T CB -0.276 68.724 68.868 0.220 0.000 0.865 466 T HN 0.719 nan 8.240 nan 0.000 0.403 467 A N 0.911 123.891 122.820 0.267 0.000 2.066 467 A HA 0.225 4.544 4.320 -0.003 0.000 0.218 467 A C 2.449 180.182 177.584 0.248 0.000 1.157 467 A CA 1.645 53.843 52.037 0.268 0.000 0.670 467 A CB -1.051 18.187 19.000 0.396 0.000 0.804 467 A HN 0.532 nan 8.150 nan 0.000 0.453 468 G N -2.413 106.526 108.800 0.232 0.000 2.408 468 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.215 468 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.215 468 G C 1.342 176.501 174.900 0.432 0.000 1.156 468 G CA 0.983 46.255 45.100 0.287 0.000 0.793 468 G HN 0.605 nan 8.290 nan 0.000 0.535 469 W N -0.239 121.108 121.300 0.078 0.000 4.545 469 W HA 0.136 4.794 4.660 -0.003 0.000 0.198 469 W C 1.477 177.945 176.519 -0.085 0.000 1.012 469 W CA -0.004 57.337 57.345 -0.007 0.000 1.903 469 W CB -0.071 29.322 29.460 -0.111 0.000 0.746 469 W HN 0.043 nan 8.180 nan 0.000 0.948 470 N N 1.685 120.473 118.700 0.147 0.000 2.289 470 N HA -0.127 4.611 4.740 -0.003 0.000 0.184 470 N C 1.601 177.100 175.510 -0.019 0.000 1.016 470 N CA 1.919 54.996 53.050 0.044 0.000 0.872 470 N CB -0.188 38.357 38.487 0.098 0.000 0.973 470 N HN 0.293 nan 8.380 nan 0.000 0.433 471 I N 0.439 121.015 120.570 0.010 0.000 2.729 471 I HA -0.017 4.151 4.170 -0.003 0.000 0.256 471 I C -0.885 175.202 176.117 -0.051 0.000 1.115 471 I CA 0.158 61.465 61.300 0.011 0.000 1.446 471 I CB -0.714 37.312 38.000 0.042 0.000 1.176 471 I HN -0.041 nan 8.210 nan 0.000 0.446 472 P HA -0.123 nan 4.420 nan 0.000 0.215 472 P C 1.701 178.934 177.300 -0.113 0.000 1.157 472 P CA 1.442 64.402 63.100 -0.234 0.000 0.863 472 P CB -0.012 31.150 31.700 -0.895 0.000 0.787 473 M N -1.253 118.157 119.600 -0.316 0.000 2.319 473 M HA 0.084 4.562 4.480 -0.003 0.000 0.265 473 M C 2.174 178.446 176.300 -0.047 0.000 1.068 473 M CA 1.402 56.506 55.300 -0.326 0.000 1.118 473 M CB -2.185 29.710 32.600 -1.176 0.000 1.395 473 M HN -0.029 nan 8.290 nan 0.000 0.435 474 G N 0.264 109.018 108.800 -0.077 0.000 2.408 474 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.217 474 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.217 474 G C 1.657 176.662 174.900 0.175 0.000 1.150 474 G CA 0.403 45.531 45.100 0.047 0.000 0.776 474 G HN 0.434 nan 8.290 nan 0.000 0.542 475 L N -0.110 121.217 121.223 0.173 0.000 2.179 475 L HA 0.200 4.538 4.340 -0.003 0.000 0.208 475 L C 2.569 179.568 176.870 0.215 0.000 1.096 475 L CA 0.234 55.206 54.840 0.221 0.000 0.779 475 L CB -0.214 42.033 42.059 0.313 0.000 0.922 475 L HN 0.111 nan 8.230 nan 0.000 0.443 476 L N -1.323 120.020 121.223 0.201 0.000 2.395 476 L HA -0.123 4.215 4.340 -0.003 0.000 0.218 476 L C 2.233 179.183 176.870 0.132 0.000 1.130 476 L CA 0.837 55.705 54.840 0.045 0.000 0.826 476 L CB -0.262 41.747 42.059 -0.084 0.000 0.941 476 L HN 0.260 nan 8.230 nan 0.000 0.451 477 F N 0.617 120.654 119.950 0.145 0.000 2.530 477 F HA 0.001 4.526 4.527 -0.003 0.000 0.292 477 F C 2.062 177.911 175.800 0.080 0.000 1.109 477 F CA 0.656 58.765 58.000 0.182 0.000 1.450 477 F CB -0.031 39.121 39.000 0.255 0.000 1.114 477 F HN 0.015 nan 8.300 nan 0.000 0.560 478 N N 0.048 118.857 118.700 0.182 0.000 2.289 478 N HA -0.162 4.576 4.740 -0.003 0.000 0.184 478 N C 1.646 177.114 175.510 -0.070 0.000 1.016 478 N CA 1.474 54.548 53.050 0.040 0.000 0.872 478 N CB 0.036 38.581 38.487 0.098 0.000 0.973 478 N HN 0.475 nan 8.380 nan 0.000 0.433 479 Q N -1.435 118.323 119.800 -0.070 0.000 2.084 479 Q HA 0.002 4.340 4.340 -0.003 0.000 0.194 479 Q C 2.125 178.028 176.000 -0.162 0.000 0.969 479 Q CA 1.627 57.368 55.803 -0.103 0.000 0.829 479 Q CB -0.067 28.608 28.738 -0.105 0.000 0.904 479 Q HN 0.523 nan 8.270 nan 0.000 0.464 480 T N -3.115 111.317 114.554 -0.204 0.000 2.809 480 T HA 0.120 4.468 4.350 -0.003 0.000 0.260 480 T C 1.619 176.170 174.700 -0.248 0.000 1.039 480 T CA 1.143 63.114 62.100 -0.215 0.000 1.141 480 T CB -0.115 68.602 68.868 -0.252 0.000 0.869 480 T HN 0.506 nan 8.240 nan 0.000 0.437 481 G N 0.797 109.362 108.800 -0.392 0.000 2.213 481 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.236 481 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.236 481 G C 0.371 175.030 174.900 -0.402 0.000 0.991 481 G CA 0.526 45.258 45.100 -0.613 0.000 0.629 481 G HN 1.172 nan 8.290 nan 0.000 0.517 482 S N -0.454 115.173 115.700 -0.123 0.000 2.533 482 S HA 0.340 4.808 4.470 -0.003 0.000 0.282 482 S C 1.634 176.328 174.600 0.157 0.000 1.304 482 S CA 0.461 58.680 58.200 0.032 0.000 1.063 482 S CB 0.785 64.020 63.200 0.059 0.000 0.881 482 S HN 0.673 nan 8.310 nan 0.000 0.493 483 c N 4.401 123.028 118.600 0.045 0.000 2.539 483 c HA 0.207 4.775 4.570 -0.003 0.000 0.268 483 c C 1.170 174.944 174.090 -0.528 0.000 1.395 483 c CA -0.091 56.126 56.329 -0.187 0.000 1.757 483 c CB -1.035 41.419 42.510 -0.094 0.000 1.851 483 c HN 0.715 nan 8.230 nan 0.000 0.545 484 K N 1.573 121.832 120.400 -0.235 0.000 2.278 484 K HA 0.084 4.402 4.320 -0.003 0.000 0.289 484 K C -0.012 176.460 176.600 -0.213 0.000 1.080 484 K CA 0.066 56.245 56.287 -0.180 0.000 0.934 484 K CB 0.161 32.651 32.500 -0.017 0.000 1.093 484 K HN 0.345 nan 8.250 nan 0.000 0.459 485 F N 1.116 120.954 119.950 -0.187 0.000 2.710 485 F HA -0.087 4.438 4.527 -0.003 0.000 0.298 485 F C 1.950 177.609 175.800 -0.236 0.000 1.137 485 F CA 0.508 58.153 58.000 -0.591 0.000 1.444 485 F CB -0.069 38.727 39.000 -0.339 0.000 1.111 485 F HN 0.534 nan 8.300 nan 0.000 0.580 486 D N 0.084 120.558 120.400 0.124 0.000 2.349 486 D HA -0.109 4.529 4.640 -0.003 0.000 0.224 486 D C 0.989 177.386 176.300 0.162 0.000 1.029 486 D CA 0.694 54.791 54.000 0.162 0.000 0.879 486 D CB -0.217 40.665 40.800 0.138 0.000 0.906 486 D HN 0.371 nan 8.370 nan 0.000 0.528 487 E N -1.224 119.082 120.200 0.177 0.000 2.489 487 E HA 0.031 4.379 4.350 -0.003 0.000 0.204 487 E C 0.857 177.566 176.600 0.181 0.000 1.006 487 E CA -0.321 56.177 56.400 0.164 0.000 0.936 487 E CB 0.189 29.960 29.700 0.118 0.000 1.002 487 E HN 0.110 nan 8.360 nan 0.000 0.488 488 Y N 0.235 120.472 120.300 -0.105 0.000 2.070 488 Y HA -0.134 4.414 4.550 -0.003 0.000 0.280 488 Y C 0.791 176.396 175.900 -0.491 0.000 1.148 488 Y CA 0.847 58.725 58.100 -0.371 0.000 1.125 488 Y CB -0.301 37.830 38.460 -0.548 0.000 0.975 488 Y HN -0.098 nan 8.280 nan 0.000 0.492 489 F N -0.761 119.352 119.950 0.272 0.000 2.492 489 F HA 0.288 4.813 4.527 -0.003 0.000 0.327 489 F C 1.420 177.311 175.800 0.151 0.000 1.079 489 F CA -0.719 57.396 58.000 0.191 0.000 0.967 489 F CB 1.187 40.330 39.000 0.239 0.000 1.169 489 F HN -0.184 nan 8.300 nan 0.000 0.472 490 S N 1.347 117.223 115.700 0.292 0.000 2.354 490 S HA -0.094 4.374 4.470 -0.003 0.000 0.219 490 S C 0.361 175.072 174.600 0.185 0.000 1.035 490 S CA 0.812 59.125 58.200 0.188 0.000 1.037 490 S CB -0.397 62.886 63.200 0.139 0.000 0.956 490 S HN 0.729 nan 8.310 nan 0.000 0.428 491 Q N 0.087 119.998 119.800 0.185 0.000 2.416 491 Q HA 0.748 5.086 4.340 -0.003 0.000 0.279 491 Q C -1.287 174.821 176.000 0.180 0.000 1.101 491 Q CA -0.672 55.228 55.803 0.162 0.000 0.830 491 Q CB 2.339 31.148 28.738 0.117 0.000 1.402 491 Q HN 0.656 nan 8.270 nan 0.000 0.445 492 S N -0.961 114.841 115.700 0.170 0.000 2.622 492 S HA 0.322 4.791 4.470 -0.003 0.000 0.275 492 S C -1.605 173.107 174.600 0.186 0.000 1.112 492 S CA -0.915 57.395 58.200 0.184 0.000 0.837 492 S CB 0.737 64.095 63.200 0.264 0.000 1.082 492 S HN 0.744 nan 8.310 nan 0.000 0.456 493 c N 2.150 120.873 118.600 0.206 0.000 2.335 493 c HA 0.849 5.418 4.570 -0.003 0.000 0.318 493 c C 0.264 174.497 174.090 0.239 0.000 1.150 493 c CA 0.440 56.894 56.329 0.208 0.000 1.466 493 c CB -0.854 41.802 42.510 0.243 0.000 2.024 493 c HN 1.292 nan 8.230 nan 0.000 0.429 494 A N 7.917 130.852 122.820 0.191 0.000 2.842 494 A HA 0.630 4.948 4.320 -0.003 0.000 0.339 494 A C -2.791 174.838 177.584 0.075 0.000 1.177 494 A CA -1.078 51.054 52.037 0.158 0.000 0.797 494 A CB 0.206 19.271 19.000 0.109 0.000 1.094 494 A HN 0.680 nan 8.150 nan 0.000 0.474 495 P HA 0.279 nan 4.420 nan 0.000 0.261 495 P C 1.170 178.505 177.300 0.058 0.000 1.183 495 P CA 2.005 65.178 63.100 0.122 0.000 0.761 495 P CB 0.836 32.694 31.700 0.263 0.000 0.785 496 G N 1.357 110.163 108.800 0.010 0.000 2.336 496 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.194 496 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.194 496 G C 0.444 175.294 174.900 -0.083 0.000 0.999 496 G CA -0.205 44.873 45.100 -0.037 0.000 0.669 496 G HN 0.548 nan 8.290 nan 0.000 0.482 497 S N 0.242 115.890 115.700 -0.086 0.000 2.681 497 S HA 0.498 4.966 4.470 -0.003 0.000 0.270 497 S C -0.107 174.477 174.600 -0.028 0.000 1.209 497 S CA 0.067 58.219 58.200 -0.079 0.000 0.988 497 S CB 1.357 64.516 63.200 -0.069 0.000 1.006 497 S HN 0.494 nan 8.310 nan 0.000 0.558 498 D N 0.812 121.206 120.400 -0.011 0.000 2.401 498 D HA 0.200 4.838 4.640 -0.003 0.000 0.254 498 D C -1.786 174.522 176.300 0.013 0.000 1.192 498 D CA -1.551 52.450 54.000 0.001 0.000 0.885 498 D CB 0.945 41.750 40.800 0.008 0.000 1.147 498 D HN -0.001 nan 8.370 nan 0.000 0.478 499 P HA -0.122 nan 4.420 nan 0.000 0.220 499 P C 0.549 177.862 177.300 0.022 0.000 1.148 499 P CA 1.037 64.146 63.100 0.016 0.000 0.803 499 P CB -0.026 31.678 31.700 0.007 0.000 0.782 500 R N -1.566 118.946 120.500 0.020 0.000 2.363 500 R HA 0.290 4.628 4.340 -0.003 0.000 0.236 500 R C 0.587 176.907 176.300 0.034 0.000 0.966 500 R CA -0.035 56.080 56.100 0.024 0.000 1.100 500 R CB -0.324 29.987 30.300 0.019 0.000 1.125 500 R HN -0.067 nan 8.270 nan 0.000 0.514 501 S N 0.138 115.862 115.700 0.040 0.000 2.713 501 S HA 0.201 4.669 4.470 -0.003 0.000 0.283 501 S C 0.441 175.083 174.600 0.070 0.000 1.161 501 S CA -0.808 57.424 58.200 0.054 0.000 0.999 501 S CB 1.236 64.470 63.200 0.056 0.000 1.039 501 S HN 0.465 nan 8.310 nan 0.000 0.548 502 N N 0.890 119.643 118.700 0.087 0.000 2.459 502 N HA 0.082 4.820 4.740 -0.003 0.000 0.181 502 N C 1.195 176.783 175.510 0.130 0.000 1.046 502 N CA 0.427 53.540 53.050 0.106 0.000 0.904 502 N CB -0.129 38.428 38.487 0.118 0.000 0.964 502 N HN 0.457 nan 8.380 nan 0.000 0.444 503 L N -0.549 120.753 121.223 0.130 0.000 2.552 503 L HA -0.008 4.330 4.340 -0.003 0.000 0.227 503 L C 0.678 177.623 176.870 0.125 0.000 1.146 503 L CA 0.360 55.291 54.840 0.150 0.000 0.858 503 L CB 0.132 42.278 42.059 0.144 0.000 0.969 503 L HN 0.360 nan 8.230 nan 0.000 0.451 504 c N -1.518 117.141 118.600 0.098 0.000 3.385 504 c HA 0.343 4.911 4.570 -0.003 0.000 0.288 504 c C 2.544 176.684 174.090 0.083 0.000 1.429 504 c CA -0.223 56.157 56.329 0.085 0.000 1.778 504 c CB -0.315 42.229 42.510 0.056 0.000 2.503 504 c HN 0.520 nan 8.230 nan 0.000 0.646 505 A N 1.300 124.175 122.820 0.091 0.000 1.940 505 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 505 A C 1.803 179.436 177.584 0.082 0.000 1.176 505 A CA 1.551 53.635 52.037 0.079 0.000 0.631 505 A CB -0.415 18.635 19.000 0.085 0.000 0.814 505 A HN 0.631 nan 8.150 nan 0.000 0.446 506 L N -0.530 120.758 121.223 0.109 0.000 2.591 506 L HA 0.058 4.397 4.340 -0.003 0.000 0.228 506 L C 0.311 177.274 176.870 0.156 0.000 1.133 506 L CA -0.710 54.209 54.840 0.131 0.000 0.880 506 L CB -0.566 41.583 42.059 0.150 0.000 1.033 506 L HN 0.287 nan 8.230 nan 0.000 0.450 507 c N 0.935 119.600 118.600 0.110 0.000 2.604 507 c HA 0.141 4.710 4.570 -0.003 0.000 0.396 507 c C 1.921 175.962 174.090 -0.082 0.000 1.282 507 c CA -0.482 55.877 56.329 0.051 0.000 2.292 507 c CB 0.701 43.247 42.510 0.060 0.000 2.633 507 c HN 0.495 nan 8.230 nan 0.000 0.620 508 I N -0.293 120.130 120.570 -0.246 0.000 4.439 508 I HA 0.459 4.627 4.170 -0.003 0.000 0.331 508 I C 0.816 176.820 176.117 -0.189 0.000 1.345 508 I CA 0.583 61.730 61.300 -0.255 0.000 1.193 508 I CB -0.594 37.145 38.000 -0.434 0.000 1.221 508 I HN 0.894 nan 8.210 nan 0.000 0.429 509 G N 3.261 111.968 108.800 -0.155 0.000 2.693 509 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.226 509 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.226 509 G C -0.469 174.372 174.900 -0.098 0.000 1.354 509 G CA 0.134 45.177 45.100 -0.094 0.000 0.873 509 G HN 0.741 nan 8.290 nan 0.000 0.562 510 D N -0.490 119.874 120.400 -0.060 0.000 2.447 510 D HA 0.352 4.991 4.640 -0.003 0.000 0.265 510 D C 1.242 177.517 176.300 -0.042 0.000 1.250 510 D CA 0.149 54.123 54.000 -0.043 0.000 1.046 510 D CB 0.279 41.064 40.800 -0.025 0.000 1.095 510 D HN 0.472 nan 8.370 nan 0.000 0.555 511 E N -1.247 118.940 120.200 -0.021 0.000 2.209 511 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 511 E C 1.838 178.429 176.600 -0.015 0.000 0.993 511 E CA 1.320 57.713 56.400 -0.013 0.000 0.819 511 E CB 0.044 29.749 29.700 0.008 0.000 0.745 511 E HN 0.320 nan 8.360 nan 0.000 0.477 512 Q N -1.820 117.971 119.800 -0.016 0.000 2.269 512 Q HA 0.140 4.478 4.340 -0.003 0.000 0.201 512 Q C 1.498 177.486 176.000 -0.020 0.000 0.946 512 Q CA 1.131 56.925 55.803 -0.014 0.000 0.877 512 Q CB 0.680 29.411 28.738 -0.011 0.000 0.963 512 Q HN 0.371 nan 8.270 nan 0.000 0.472 513 G N 0.549 109.331 108.800 -0.030 0.000 2.192 513 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.193 513 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.193 513 G C -0.090 174.792 174.900 -0.031 0.000 0.999 513 G CA -0.081 44.998 45.100 -0.034 0.000 0.659 513 G HN 0.328 nan 8.290 nan 0.000 0.503 514 E N 0.117 120.300 120.200 -0.028 0.000 2.254 514 E HA 0.603 4.951 4.350 -0.003 0.000 0.258 514 E C 0.407 176.989 176.600 -0.030 0.000 1.033 514 E CA -0.787 55.598 56.400 -0.025 0.000 0.893 514 E CB 0.491 30.179 29.700 -0.020 0.000 1.204 514 E HN 0.123 nan 8.360 nan 0.000 0.425 515 N N 1.089 119.773 118.700 -0.027 0.000 2.783 515 N HA -0.152 4.586 4.740 -0.003 0.000 0.247 515 N C -1.210 174.282 175.510 -0.030 0.000 1.089 515 N CA 0.731 53.763 53.050 -0.030 0.000 0.690 515 N CB -0.916 37.549 38.487 -0.036 0.000 0.991 515 N HN 0.421 nan 8.380 nan 0.000 0.552 516 K N -0.120 120.265 120.400 -0.025 0.000 2.379 516 K HA 0.203 4.521 4.320 -0.003 0.000 0.284 516 K C 1.056 177.655 176.600 -0.002 0.000 1.044 516 K CA 0.190 56.465 56.287 -0.019 0.000 0.974 516 K CB 0.827 33.317 32.500 -0.016 0.000 0.962 516 K HN 0.449 nan 8.250 nan 0.000 0.474 517 c N 2.292 120.902 118.600 0.017 0.000 4.465 517 c HA -0.160 4.408 4.570 -0.003 0.000 0.274 517 c C 0.524 174.630 174.090 0.026 0.000 1.337 517 c CA 0.445 56.798 56.329 0.040 0.000 1.822 517 c CB -2.349 40.182 42.510 0.035 0.000 1.357 517 c HN 0.695 nan 8.230 nan 0.000 0.753 518 V N 1.737 121.652 119.914 0.001 0.000 2.686 518 V HA 0.590 4.708 4.120 -0.003 0.000 0.295 518 V C -1.196 174.873 176.094 -0.041 0.000 1.055 518 V CA -0.341 61.941 62.300 -0.030 0.000 1.050 518 V CB 1.375 33.165 31.823 -0.055 0.000 0.984 518 V HN 0.356 nan 8.190 nan 0.000 0.482 519 P HA 0.234 nan 4.420 nan 0.000 0.220 519 P C -1.051 175.977 177.300 -0.453 0.000 1.793 519 P CA -0.075 63.002 63.100 -0.040 0.000 0.917 519 P CB -0.688 31.051 31.700 0.065 0.000 1.755 520 N N -1.553 116.745 118.700 -0.669 0.000 2.701 520 N HA 0.165 4.903 4.740 -0.003 0.000 0.290 520 N C 0.839 175.787 175.510 -0.936 0.000 1.338 520 N CA -0.851 51.705 53.050 -0.824 0.000 0.799 520 N CB -0.078 38.203 38.487 -0.343 0.000 1.491 520 N HN -0.208 nan 8.380 nan 0.000 0.540 521 S N -1.105 114.299 115.700 -0.494 0.000 2.547 521 S HA -0.097 4.371 4.470 -0.003 0.000 0.235 521 S C 0.782 175.366 174.600 -0.026 0.000 0.980 521 S CA 0.305 58.442 58.200 -0.106 0.000 0.941 521 S CB -0.737 62.495 63.200 0.052 0.000 0.763 521 S HN 0.506 nan 8.310 nan 0.000 0.532 522 N N 1.850 120.503 118.700 -0.078 0.000 2.166 522 N HA -0.060 4.678 4.740 -0.003 0.000 0.186 522 N C 0.649 176.149 175.510 -0.016 0.000 1.019 522 N CA 1.016 54.045 53.050 -0.033 0.000 0.856 522 N CB -0.574 37.884 38.487 -0.048 0.000 0.993 522 N HN 0.664 nan 8.380 nan 0.000 0.426 523 E N 1.488 121.676 120.200 -0.019 0.000 2.417 523 E HA -0.015 4.333 4.350 -0.003 0.000 0.261 523 E C 0.822 177.469 176.600 0.079 0.000 1.000 523 E CA 0.156 56.572 56.400 0.026 0.000 0.919 523 E CB 0.488 30.238 29.700 0.083 0.000 0.955 523 E HN 0.085 nan 8.360 nan 0.000 0.455 524 R N 3.436 123.934 120.500 -0.005 0.000 2.120 524 R HA -0.127 4.212 4.340 -0.003 0.000 0.234 524 R C 0.449 176.850 176.300 0.168 0.000 1.123 524 R CA 1.036 57.142 56.100 0.012 0.000 0.975 524 R CB -0.096 30.119 30.300 -0.143 0.000 0.866 524 R HN 0.576 nan 8.270 nan 0.000 0.446 525 Y N -0.642 119.659 120.300 0.001 0.000 2.718 525 Y HA 0.129 4.677 4.550 -0.003 0.000 0.322 525 Y C -0.354 175.587 175.900 0.068 0.000 1.122 525 Y CA -1.483 56.608 58.100 -0.015 0.000 1.348 525 Y CB -0.930 37.513 38.460 -0.028 0.000 1.174 525 Y HN 0.005 nan 8.280 nan 0.000 0.523 526 Y N 0.280 120.664 120.300 0.140 0.000 2.352 526 Y HA 0.617 5.165 4.550 -0.003 0.000 0.326 526 Y C 0.737 176.690 175.900 0.087 0.000 1.166 526 Y CA 0.228 58.388 58.100 0.100 0.000 1.182 526 Y CB 0.943 39.448 38.460 0.074 0.000 1.216 526 Y HN 0.381 nan 8.280 nan 0.000 0.474 527 G N 3.302 111.623 108.800 -0.798 0.000 2.698 527 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.225 527 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.225 527 G C -0.383 174.367 174.900 -0.250 0.000 1.345 527 G CA 0.104 44.803 45.100 -0.669 0.000 0.871 527 G HN 0.720 nan 8.290 nan 0.000 0.540 528 Y N -0.067 120.187 120.300 -0.077 0.000 2.133 528 Y HA 0.001 4.550 4.550 -0.003 0.000 0.287 528 Y C 3.512 179.423 175.900 0.017 0.000 1.134 528 Y CA 2.421 60.500 58.100 -0.035 0.000 1.133 528 Y CB -0.998 37.424 38.460 -0.064 0.000 0.987 528 Y HN 0.589 nan 8.280 nan 0.000 0.502 529 T N -0.455 114.238 114.554 0.232 0.000 2.759 529 T HA -0.178 4.170 4.350 -0.003 0.000 0.269 529 T C 2.148 176.951 174.700 0.172 0.000 1.042 529 T CA 1.498 63.745 62.100 0.246 0.000 1.140 529 T CB -0.855 68.173 68.868 0.266 0.000 0.864 529 T HN 0.617 nan 8.240 nan 0.000 0.455 530 G N 0.440 109.300 108.800 0.099 0.000 2.403 530 G HA2 0.082 4.040 3.960 -0.003 0.000 0.216 530 G HA3 0.082 4.040 3.960 -0.003 0.000 0.216 530 G C 1.774 176.625 174.900 -0.081 0.000 1.154 530 G CA 0.757 45.885 45.100 0.046 0.000 0.784 530 G HN 0.558 nan 8.290 nan 0.000 0.538 531 A N 0.255 123.051 122.820 -0.040 0.000 1.930 531 A HA 0.151 4.469 4.320 -0.003 0.000 0.217 531 A C 2.101 179.596 177.584 -0.149 0.000 1.175 531 A CA 1.221 53.198 52.037 -0.100 0.000 0.627 531 A CB -0.465 18.523 19.000 -0.019 0.000 0.815 531 A HN 0.346 nan 8.150 nan 0.000 0.443 532 F N 0.379 120.220 119.950 -0.181 0.000 2.325 532 F HA -0.008 4.517 4.527 -0.003 0.000 0.299 532 F C 2.253 177.889 175.800 -0.274 0.000 1.090 532 F CA 1.391 59.281 58.000 -0.183 0.000 1.392 532 F CB -0.126 38.833 39.000 -0.069 0.000 1.053 532 F HN 0.201 nan 8.300 nan 0.000 0.521 533 R N -0.644 119.603 120.500 -0.421 0.000 2.092 533 R HA -0.192 4.146 4.340 -0.003 0.000 0.231 533 R C 2.551 178.351 176.300 -0.834 0.000 1.119 533 R CA 1.545 57.106 56.100 -0.898 0.000 0.970 533 R CB -1.156 28.422 30.300 -1.202 0.000 0.864 533 R HN 0.484 nan 8.270 nan 0.000 0.440 534 c N 0.678 118.622 118.600 -1.093 0.000 2.411 534 c HA -0.080 4.488 4.570 -0.003 0.000 0.279 534 c C 2.462 176.188 174.090 -0.607 0.000 1.288 534 c CA 0.619 56.173 56.329 -1.291 0.000 1.764 534 c CB -1.069 40.836 42.510 -1.007 0.000 1.974 534 c HN 0.614 nan 8.230 nan 0.000 0.498 535 L N 1.797 122.710 121.223 -0.516 0.000 2.068 535 L HA 0.230 4.568 4.340 -0.003 0.000 0.204 535 L C 2.645 179.347 176.870 -0.280 0.000 1.076 535 L CA 2.436 57.048 54.840 -0.379 0.000 0.753 535 L CB -1.132 40.651 42.059 -0.461 0.000 0.910 535 L HN 0.295 nan 8.230 nan 0.000 0.439 536 A N -1.120 121.490 122.820 -0.351 0.000 2.067 536 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 536 A C 1.846 179.424 177.584 -0.009 0.000 1.158 536 A CA 1.299 53.273 52.037 -0.104 0.000 0.661 536 A CB -0.494 18.508 19.000 0.003 0.000 0.801 536 A HN 0.621 nan 8.150 nan 0.000 0.452 537 E N 0.335 120.491 120.200 -0.073 0.000 2.419 537 E HA 0.047 4.395 4.350 -0.003 0.000 0.190 537 E C -0.588 176.013 176.600 0.001 0.000 1.040 537 E CA -0.316 56.089 56.400 0.008 0.000 0.900 537 E CB -0.026 29.704 29.700 0.050 0.000 1.054 537 E HN 0.532 nan 8.360 nan 0.000 0.462 538 N N 0.063 118.742 118.700 -0.035 0.000 2.740 538 N HA -0.242 4.496 4.740 -0.003 0.000 0.248 538 N C 0.364 175.869 175.510 -0.007 0.000 1.062 538 N CA 0.779 53.816 53.050 -0.022 0.000 0.704 538 N CB -1.253 37.234 38.487 -0.000 0.000 0.968 538 N HN 0.340 nan 8.380 nan 0.000 0.547 539 A N -0.767 122.038 122.820 -0.026 0.000 1.901 539 A HA 0.457 4.775 4.320 -0.003 0.000 0.210 539 A C 1.334 178.912 177.584 -0.010 0.000 1.208 539 A CA 1.532 53.580 52.037 0.018 0.000 0.644 539 A CB -0.001 19.047 19.000 0.080 0.000 0.863 539 A HN 0.473 nan 8.150 nan 0.000 0.454 540 G N -1.701 107.053 108.800 -0.078 0.000 2.753 540 G HA2 0.462 4.420 3.960 -0.003 0.000 0.285 540 G HA3 0.462 4.420 3.960 -0.003 0.000 0.285 540 G C -0.423 174.423 174.900 -0.089 0.000 1.344 540 G CA 0.212 45.263 45.100 -0.083 0.000 1.050 540 G HN 0.032 nan 8.290 nan 0.000 0.532 541 D N -1.930 118.410 120.400 -0.100 0.000 2.626 541 D HA 0.133 4.771 4.640 -0.003 0.000 0.274 541 D C 0.470 176.697 176.300 -0.122 0.000 1.045 541 D CA 0.383 54.337 54.000 -0.076 0.000 0.925 541 D CB 1.203 41.986 40.800 -0.027 0.000 1.260 541 D HN 0.150 nan 8.370 nan 0.000 0.490 542 V N 0.060 119.845 119.914 -0.216 0.000 2.960 542 V HA 0.795 4.913 4.120 -0.003 0.000 0.315 542 V C -1.657 174.109 176.094 -0.548 0.000 1.087 542 V CA -0.657 61.437 62.300 -0.343 0.000 0.982 542 V CB 1.975 33.573 31.823 -0.374 0.000 1.039 542 V HN 0.143 nan 8.190 nan 0.000 0.437 543 A N 4.500 126.926 122.820 -0.656 0.000 2.442 543 A HA 0.722 5.041 4.320 -0.003 0.000 0.284 543 A C -1.342 175.873 177.584 -0.615 0.000 1.058 543 A CA -0.395 51.283 52.037 -0.599 0.000 0.738 543 A CB 0.815 19.629 19.000 -0.311 0.000 1.242 543 A HN 0.690 nan 8.150 nan 0.000 0.421 544 F N 3.160 123.016 119.950 -0.155 0.000 2.515 544 F HA 0.418 4.943 4.527 -0.004 0.000 0.353 544 F C 1.033 176.854 175.800 0.035 0.000 1.213 544 F CA -0.077 57.886 58.000 -0.060 0.000 1.194 544 F CB 0.419 39.352 39.000 -0.112 0.000 1.488 544 F HN 0.539 nan 8.300 nan 0.000 0.619 545 V N 0.215 120.233 119.914 0.173 0.000 4.781 545 V HA 0.670 4.789 4.120 -0.003 0.000 0.288 545 V C -0.432 175.781 176.094 0.199 0.000 1.442 545 V CA -1.046 61.402 62.300 0.246 0.000 0.846 545 V CB 1.668 33.608 31.823 0.195 0.000 1.330 545 V HN 0.411 nan 8.190 nan 0.000 0.450 546 K N -0.052 120.371 120.400 0.038 0.000 2.295 546 K HA 0.442 4.761 4.320 -0.003 0.000 0.239 546 K C 0.520 177.013 176.600 -0.178 0.000 0.991 546 K CA 0.080 56.310 56.287 -0.095 0.000 0.845 546 K CB 1.788 34.091 32.500 -0.329 0.000 1.197 546 K HN 0.716 nan 8.250 nan 0.000 0.441 547 D N 1.168 121.479 120.400 -0.148 0.000 2.092 547 D HA -0.208 4.430 4.640 -0.003 0.000 0.193 547 D C 1.718 177.883 176.300 -0.224 0.000 0.994 547 D CA 2.025 55.932 54.000 -0.154 0.000 0.828 547 D CB -0.729 39.999 40.800 -0.121 0.000 0.963 547 D HN 0.384 nan 8.370 nan 0.000 0.450 548 V N -1.056 118.693 119.914 -0.275 0.000 3.078 548 V HA -0.099 4.019 4.120 -0.003 0.000 0.265 548 V C 2.154 178.045 176.094 -0.339 0.000 1.122 548 V CA 1.786 63.914 62.300 -0.288 0.000 1.141 548 V CB -1.107 30.537 31.823 -0.298 0.000 0.735 548 V HN 0.090 nan 8.190 nan 0.000 0.498 549 T N 0.811 115.126 114.554 -0.398 0.000 2.821 549 T HA -0.086 4.262 4.350 -0.003 0.000 0.267 549 T C 1.902 176.260 174.700 -0.568 0.000 1.046 549 T CA 1.846 63.697 62.100 -0.415 0.000 1.139 549 T CB -0.166 68.489 68.868 -0.355 0.000 0.871 549 T HN 0.461 nan 8.240 nan 0.000 0.454 550 V N 1.190 120.734 119.914 -0.617 0.000 2.453 550 V HA -0.066 4.052 4.120 -0.003 0.000 0.247 550 V C 2.332 178.112 176.094 -0.525 0.000 1.048 550 V CA 1.087 62.865 62.300 -0.870 0.000 1.049 550 V CB -0.534 30.999 31.823 -0.483 0.000 0.672 550 V HN 0.315 nan 8.190 nan 0.000 0.457 551 L N -0.222 120.803 121.223 -0.331 0.000 2.027 551 L HA -0.139 4.199 4.340 -0.003 0.000 0.206 551 L C 2.449 179.195 176.870 -0.205 0.000 1.074 551 L CA 1.727 56.440 54.840 -0.211 0.000 0.745 551 L CB -1.160 40.800 42.059 -0.164 0.000 0.898 551 L HN 0.342 nan 8.230 nan 0.000 0.433 552 Q N -0.764 118.897 119.800 -0.232 0.000 2.500 552 Q HA -0.088 4.250 4.340 -0.003 0.000 0.213 552 Q C 0.886 176.778 176.000 -0.180 0.000 0.974 552 Q CA 0.576 56.269 55.803 -0.183 0.000 0.918 552 Q CB -0.044 28.589 28.738 -0.176 0.000 0.980 552 Q HN 0.508 nan 8.270 nan 0.000 0.505 553 N N 0.224 118.778 118.700 -0.243 0.000 2.197 553 N HA 0.045 4.784 4.740 -0.003 0.000 0.228 553 N C -0.515 174.909 175.510 -0.145 0.000 1.212 553 N CA 0.295 53.224 53.050 -0.203 0.000 0.883 553 N CB 1.217 39.603 38.487 -0.168 0.000 1.107 553 N HN 0.177 nan 8.380 nan 0.000 0.519 554 T N -2.973 111.510 114.554 -0.118 0.000 2.864 554 T HA 0.311 4.659 4.350 -0.003 0.000 0.289 554 T C -0.533 174.148 174.700 -0.030 0.000 1.082 554 T CA -0.486 61.601 62.100 -0.023 0.000 1.009 554 T CB 2.162 71.066 68.868 0.060 0.000 1.234 554 T HN -0.060 nan 8.240 nan 0.000 0.526 555 D N 0.119 120.520 120.400 0.002 0.000 2.723 555 D HA -0.157 4.481 4.640 -0.003 0.000 0.236 555 D C 1.196 177.478 176.300 -0.031 0.000 1.138 555 D CA 1.687 55.682 54.000 -0.009 0.000 0.676 555 D CB -1.673 39.121 40.800 -0.010 0.000 1.069 555 D HN 1.722 nan 8.370 nan 0.000 0.430 556 G N 0.127 108.901 108.800 -0.044 0.000 2.155 556 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.257 556 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.257 556 G C 0.875 175.734 174.900 -0.068 0.000 0.983 556 G CA 0.476 45.542 45.100 -0.056 0.000 0.676 556 G HN 0.469 nan 8.290 nan 0.000 0.528 557 N N 0.328 118.982 118.700 -0.078 0.000 2.467 557 N HA -0.004 4.734 4.740 -0.003 0.000 0.184 557 N C 0.357 175.808 175.510 -0.098 0.000 1.106 557 N CA 0.567 53.569 53.050 -0.081 0.000 0.892 557 N CB 0.089 38.525 38.487 -0.085 0.000 0.969 557 N HN 0.559 nan 8.380 nan 0.000 0.454 558 N N 0.822 119.444 118.700 -0.131 0.000 2.549 558 N HA 0.048 4.786 4.740 -0.003 0.000 0.281 558 N C -0.463 174.932 175.510 -0.192 0.000 1.084 558 N CA -0.263 52.686 53.050 -0.169 0.000 0.862 558 N CB 0.700 39.041 38.487 -0.243 0.000 1.333 558 N HN 0.049 nan 8.380 nan 0.000 0.523 559 N N 1.594 120.213 118.700 -0.135 0.000 2.383 559 N HA 0.024 4.762 4.740 -0.003 0.000 0.192 559 N C -0.385 175.051 175.510 -0.122 0.000 1.141 559 N CA -0.141 52.841 53.050 -0.113 0.000 0.851 559 N CB 0.284 38.733 38.487 -0.065 0.000 0.976 559 N HN 0.309 nan 8.380 nan 0.000 0.465 560 D N 0.230 120.522 120.400 -0.181 0.000 2.363 560 D HA 0.155 4.793 4.640 -0.003 0.000 0.240 560 D C 1.307 177.512 176.300 -0.159 0.000 1.236 560 D CA 0.283 54.197 54.000 -0.143 0.000 0.927 560 D CB 0.657 41.332 40.800 -0.207 0.000 1.150 560 D HN 0.244 nan 8.370 nan 0.000 0.458 561 A N 1.374 124.188 122.820 -0.010 0.000 1.892 561 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 561 A C 1.999 179.630 177.584 0.078 0.000 1.188 561 A CA 1.969 54.040 52.037 0.056 0.000 0.631 561 A CB -0.974 18.106 19.000 0.132 0.000 0.822 561 A HN 0.821 nan 8.150 nan 0.000 0.447 562 W N -1.443 119.896 121.300 0.065 0.000 2.453 562 W HA 0.320 4.978 4.660 -0.003 0.000 0.289 562 W C 1.526 178.093 176.519 0.080 0.000 1.215 562 W CA 0.921 58.310 57.345 0.073 0.000 1.297 562 W CB -0.720 28.794 29.460 0.089 0.000 1.113 562 W HN 0.401 nan 8.180 nan 0.000 0.551 563 A N 1.165 123.508 122.820 -0.796 0.000 2.415 563 A HA 0.151 4.469 4.320 -0.003 0.000 0.248 563 A C 1.866 179.251 177.584 -0.332 0.000 1.299 563 A CA -0.140 51.441 52.037 -0.759 0.000 0.899 563 A CB -0.388 17.720 19.000 -1.486 0.000 0.997 563 A HN 0.273 nan 8.150 nan 0.000 0.506 564 K N 0.047 120.331 120.400 -0.192 0.000 2.062 564 K HA -0.049 4.269 4.320 -0.003 0.000 0.205 564 K C 0.362 176.931 176.600 -0.052 0.000 1.051 564 K CA 1.346 57.566 56.287 -0.112 0.000 0.941 564 K CB 0.037 32.497 32.500 -0.067 0.000 0.719 564 K HN 0.349 nan 8.250 nan 0.000 0.440 565 D N 0.716 121.109 120.400 -0.012 0.000 2.369 565 D HA 0.083 4.721 4.640 -0.003 0.000 0.211 565 D C 0.461 176.790 176.300 0.047 0.000 1.077 565 D CA 0.126 54.135 54.000 0.016 0.000 0.842 565 D CB 0.321 41.135 40.800 0.023 0.000 0.947 565 D HN 0.085 nan 8.370 nan 0.000 0.509 566 L N 1.039 122.311 121.223 0.082 0.000 2.467 566 L HA 0.192 4.530 4.340 -0.003 0.000 0.270 566 L C 0.783 177.751 176.870 0.163 0.000 1.205 566 L CA 0.231 55.179 54.840 0.180 0.000 0.828 566 L CB 0.337 42.590 42.059 0.323 0.000 1.101 566 L HN -0.339 nan 8.230 nan 0.000 0.479 567 K N 1.234 121.754 120.400 0.201 0.000 2.443 567 K HA 0.276 4.594 4.320 -0.003 0.000 0.251 567 K C 0.265 177.013 176.600 0.246 0.000 0.972 567 K CA -0.951 55.427 56.287 0.152 0.000 0.833 567 K CB 2.384 34.926 32.500 0.069 0.000 1.317 567 K HN 0.281 nan 8.250 nan 0.000 0.441 568 L N 1.882 123.212 121.223 0.177 0.000 2.201 568 L HA -0.040 4.298 4.340 -0.003 0.000 0.212 568 L C 1.772 178.760 176.870 0.196 0.000 1.105 568 L CA 1.892 56.856 54.840 0.206 0.000 0.775 568 L CB -0.541 41.570 42.059 0.086 0.000 0.913 568 L HN 0.875 nan 8.230 nan 0.000 0.440 569 A N -1.709 121.172 122.820 0.102 0.000 2.206 569 A HA -0.047 4.271 4.320 -0.003 0.000 0.211 569 A C 1.610 179.184 177.584 -0.016 0.000 1.158 569 A CA 0.926 52.990 52.037 0.045 0.000 0.761 569 A CB -0.466 18.544 19.000 0.016 0.000 0.801 569 A HN 0.459 nan 8.150 nan 0.000 0.473 570 D N -1.078 119.270 120.400 -0.087 0.000 2.328 570 D HA 0.185 4.823 4.640 -0.003 0.000 0.226 570 D C -0.820 175.072 176.300 -0.681 0.000 1.066 570 D CA 0.540 54.310 54.000 -0.384 0.000 0.861 570 D CB 0.070 40.541 40.800 -0.548 0.000 0.912 570 D HN 0.386 nan 8.370 nan 0.000 0.521 571 F N 0.139 120.123 119.950 0.058 0.000 2.565 571 F HA 0.588 5.113 4.527 -0.003 0.000 0.313 571 F C 0.177 176.008 175.800 0.051 0.000 1.091 571 F CA -1.104 56.938 58.000 0.069 0.000 0.915 571 F CB 1.831 40.921 39.000 0.151 0.000 1.208 571 F HN -0.288 nan 8.300 nan 0.000 0.453 572 A N 2.448 125.394 122.820 0.212 0.000 2.485 572 A HA 0.961 5.279 4.320 -0.003 0.000 0.292 572 A C -1.641 176.012 177.584 0.115 0.000 1.147 572 A CA -0.800 51.314 52.037 0.128 0.000 0.750 572 A CB 1.533 20.581 19.000 0.080 0.000 1.331 572 A HN 0.725 nan 8.150 nan 0.000 0.419 573 L N 0.342 121.614 121.223 0.081 0.000 2.334 573 L HA 0.530 4.868 4.340 -0.003 0.000 0.276 573 L C -1.166 175.740 176.870 0.060 0.000 1.014 573 L CA -0.902 53.977 54.840 0.065 0.000 0.815 573 L CB 1.453 43.542 42.059 0.050 0.000 1.268 573 L HN 0.476 nan 8.230 nan 0.000 0.428 574 L N 1.949 123.211 121.223 0.065 0.000 2.289 574 L HA 0.410 4.748 4.340 -0.003 0.000 0.285 574 L C -0.280 176.588 176.870 -0.005 0.000 1.049 574 L CA 0.141 55.033 54.840 0.086 0.000 0.804 574 L CB 1.201 43.379 42.059 0.198 0.000 1.195 574 L HN 0.672 nan 8.230 nan 0.000 0.428 575 c N 3.127 121.723 118.600 -0.006 0.000 2.358 575 c HA 0.374 4.942 4.570 -0.003 0.000 0.354 575 c C 2.022 176.041 174.090 -0.120 0.000 1.183 575 c CA -1.015 55.262 56.329 -0.087 0.000 2.150 575 c CB 1.017 43.503 42.510 -0.041 0.000 2.361 575 c HN 0.806 nan 8.230 nan 0.000 0.535 576 L N 1.139 122.230 121.223 -0.219 0.000 2.156 576 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 576 L C 2.073 178.954 176.870 0.017 0.000 1.095 576 L CA 1.604 56.316 54.840 -0.214 0.000 0.770 576 L CB -0.528 41.382 42.059 -0.247 0.000 0.914 576 L HN 0.828 nan 8.230 nan 0.000 0.439 577 D N -0.873 119.528 120.400 0.001 0.000 2.312 577 D HA -0.035 4.603 4.640 -0.003 0.000 0.211 577 D C 1.556 177.898 176.300 0.069 0.000 0.964 577 D CA 1.105 55.126 54.000 0.034 0.000 0.877 577 D CB 0.117 40.923 40.800 0.009 0.000 0.924 577 D HN 0.286 nan 8.370 nan 0.000 0.515 578 G N -1.051 107.804 108.800 0.093 0.000 2.428 578 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.199 578 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.199 578 G C 0.292 175.242 174.900 0.083 0.000 1.005 578 G CA -0.283 44.881 45.100 0.107 0.000 0.671 578 G HN 0.240 nan 8.290 nan 0.000 0.485 579 K N 1.149 121.583 120.400 0.056 0.000 2.149 579 K HA 0.716 5.034 4.320 -0.003 0.000 0.245 579 K C 0.751 177.381 176.600 0.049 0.000 1.024 579 K CA 0.057 56.370 56.287 0.044 0.000 0.899 579 K CB 0.259 32.775 32.500 0.027 0.000 1.038 579 K HN 0.559 nan 8.250 nan 0.000 0.496 580 R N 0.997 121.523 120.500 0.043 0.000 2.628 580 R HA 0.486 4.824 4.340 -0.003 0.000 0.288 580 R C -0.420 175.902 176.300 0.036 0.000 0.980 580 R CA -0.959 55.169 56.100 0.046 0.000 0.891 580 R CB 1.983 32.315 30.300 0.053 0.000 1.188 580 R HN 0.407 nan 8.270 nan 0.000 0.450 581 K N 1.634 122.055 120.400 0.036 0.000 2.349 581 K HA 0.563 4.881 4.320 -0.003 0.000 0.243 581 K C -2.638 173.986 176.600 0.039 0.000 1.058 581 K CA -2.137 54.168 56.287 0.032 0.000 0.871 581 K CB 1.503 34.020 32.500 0.027 0.000 1.337 581 K HN 0.249 nan 8.250 nan 0.000 0.469 582 P HA 0.054 nan 4.420 nan 0.000 0.276 582 P C 0.748 178.072 177.300 0.041 0.000 1.261 582 P CA -0.500 62.626 63.100 0.042 0.000 0.800 582 P CB 0.509 32.227 31.700 0.031 0.000 1.066 583 V N -0.165 119.780 119.914 0.051 0.000 2.568 583 V HA -0.218 3.900 4.120 -0.003 0.000 0.253 583 V C 1.970 178.064 176.094 -0.000 0.000 1.072 583 V CA 2.623 64.941 62.300 0.030 0.000 1.084 583 V CB -2.092 29.752 31.823 0.035 0.000 0.676 583 V HN 0.708 nan 8.190 nan 0.000 0.469 584 T N -2.270 112.285 114.554 0.001 0.000 3.088 584 T HA 0.002 4.350 4.350 -0.003 0.000 0.259 584 T C 1.151 175.845 174.700 -0.011 0.000 1.122 584 T CA 0.567 62.659 62.100 -0.014 0.000 1.095 584 T CB -0.165 68.697 68.868 -0.011 0.000 0.930 584 T HN 0.542 nan 8.240 nan 0.000 0.508 585 E N 0.555 120.756 120.200 0.002 0.000 2.349 585 E HA 0.505 4.853 4.350 -0.003 0.000 0.201 585 E C 1.605 178.215 176.600 0.016 0.000 1.087 585 E CA -0.280 56.125 56.400 0.008 0.000 1.128 585 E CB 0.009 29.718 29.700 0.015 0.000 1.188 585 E HN 0.582 nan 8.360 nan 0.000 0.445 586 A N 0.748 123.568 122.820 -0.000 0.000 2.067 586 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 586 A C 1.936 179.528 177.584 0.013 0.000 1.158 586 A CA 0.698 52.740 52.037 0.008 0.000 0.661 586 A CB -0.016 18.961 19.000 -0.039 0.000 0.801 586 A HN 0.140 nan 8.150 nan 0.000 0.452 587 R N 0.187 120.673 120.500 -0.024 0.000 2.189 587 R HA -0.068 4.270 4.340 -0.003 0.000 0.223 587 R C 1.680 178.047 176.300 0.113 0.000 1.092 587 R CA 1.500 57.564 56.100 -0.060 0.000 0.989 587 R CB -0.183 30.086 30.300 -0.053 0.000 0.876 587 R HN 0.692 nan 8.270 nan 0.000 0.457 588 S N -2.204 113.573 115.700 0.129 0.000 2.603 588 S HA 0.068 4.536 4.470 -0.003 0.000 0.232 588 S C 0.536 175.191 174.600 0.091 0.000 1.016 588 S CA -0.668 57.600 58.200 0.113 0.000 0.976 588 S CB 0.280 63.508 63.200 0.047 0.000 0.921 588 S HN 0.222 nan 8.310 nan 0.000 0.516 589 c N 4.568 123.253 118.600 0.143 0.000 3.287 589 c HA 0.655 5.223 4.570 -0.003 0.000 0.260 589 c C -0.852 173.303 174.090 0.107 0.000 1.133 589 c CA -0.404 55.958 56.329 0.055 0.000 1.402 589 c CB -0.861 41.669 42.510 0.032 0.000 1.832 589 c HN 0.736 nan 8.230 nan 0.000 0.509 590 H N 2.592 121.617 119.070 -0.076 0.000 3.012 590 H HA 0.381 4.935 4.556 -0.004 0.000 0.367 590 H C -0.289 174.961 175.328 -0.129 0.000 1.211 590 H CA -0.859 55.137 56.048 -0.087 0.000 1.139 590 H CB 0.692 30.418 29.762 -0.062 0.000 1.838 590 H HN 0.334 nan 8.280 nan 0.000 0.550 591 L N 0.892 122.020 121.223 -0.158 0.000 2.068 591 L HA 0.316 4.654 4.340 -0.003 0.000 0.204 591 L C 1.103 177.862 176.870 -0.184 0.000 1.076 591 L CA 1.556 56.239 54.840 -0.262 0.000 0.753 591 L CB -0.227 41.687 42.059 -0.242 0.000 0.910 591 L HN 0.788 nan 8.230 nan 0.000 0.439 592 A N -1.291 121.510 122.820 -0.031 0.000 2.601 592 A HA 0.558 4.876 4.320 -0.003 0.000 0.291 592 A C -1.001 176.630 177.584 0.078 0.000 1.075 592 A CA -0.679 51.366 52.037 0.013 0.000 0.671 592 A CB 1.073 20.054 19.000 -0.032 0.000 1.277 592 A HN -0.078 nan 8.150 nan 0.000 0.417 593 M N 1.478 121.084 119.600 0.010 0.000 2.184 593 M HA 0.432 4.910 4.480 -0.003 0.000 0.351 593 M C 0.394 176.526 176.300 -0.280 0.000 1.395 593 M CA 0.115 55.347 55.300 -0.114 0.000 1.117 593 M CB 0.493 33.034 32.600 -0.099 0.000 1.708 593 M HN 0.900 nan 8.290 nan 0.000 0.468 594 A N 7.624 130.167 122.820 -0.461 0.000 2.292 594 A HA 0.807 5.126 4.320 -0.003 0.000 0.319 594 A C -2.378 174.769 177.584 -0.729 0.000 1.206 594 A CA -1.454 50.168 52.037 -0.693 0.000 0.835 594 A CB 0.389 18.848 19.000 -0.903 0.000 1.164 594 A HN 0.460 nan 8.150 nan 0.000 0.505 595 P HA 0.164 nan 4.420 nan 0.000 0.274 595 P C -0.513 176.792 177.300 0.009 0.000 1.237 595 P CA -0.386 62.541 63.100 -0.288 0.000 0.793 595 P CB 0.572 32.077 31.700 -0.324 0.000 0.977 596 N N -0.488 118.328 118.700 0.195 0.000 2.399 596 N HA 0.090 4.828 4.740 -0.003 0.000 0.250 596 N C 0.346 176.265 175.510 0.682 0.000 1.272 596 N CA -0.104 53.267 53.050 0.535 0.000 0.928 596 N CB -0.053 38.659 38.487 0.375 0.000 1.158 596 N HN 0.457 nan 8.380 nan 0.000 0.463 597 H N -0.454 118.921 119.070 0.507 0.000 2.607 597 H HA 0.520 5.074 4.556 -0.003 0.000 0.367 597 H C -0.568 174.941 175.328 0.302 0.000 1.181 597 H CA -0.734 55.557 56.048 0.405 0.000 1.402 597 H CB 0.888 30.879 29.762 0.381 0.000 1.474 597 H HN 0.500 nan 8.280 nan 0.000 0.596 598 A N 2.267 125.269 122.820 0.303 0.000 2.455 598 A HA 0.363 4.681 4.320 -0.003 0.000 0.300 598 A C -0.950 176.680 177.584 0.076 0.000 1.040 598 A CA -0.615 51.487 52.037 0.108 0.000 0.697 598 A CB 1.323 20.216 19.000 -0.178 0.000 1.265 598 A HN 0.439 nan 8.150 nan 0.000 0.407 599 V N 3.142 123.114 119.914 0.096 0.000 2.432 599 V HA 0.417 4.536 4.120 -0.003 0.000 0.271 599 V C 0.496 176.580 176.094 -0.017 0.000 1.046 599 V CA 0.029 62.375 62.300 0.077 0.000 0.945 599 V CB 0.912 32.882 31.823 0.245 0.000 0.992 599 V HN 1.045 nan 8.190 nan 0.000 0.471 600 V N 3.261 123.124 119.914 -0.084 0.000 2.850 600 V HA 0.986 5.105 4.120 -0.003 0.000 0.315 600 V C -0.163 175.859 176.094 -0.120 0.000 1.064 600 V CA -0.035 62.211 62.300 -0.090 0.000 0.979 600 V CB 1.989 33.764 31.823 -0.079 0.000 1.039 600 V HN 0.787 nan 8.190 nan 0.000 0.452 601 S N 1.074 116.725 115.700 -0.082 0.000 2.800 601 S HA 0.598 5.067 4.470 -0.003 0.000 0.293 601 S C -0.557 174.013 174.600 -0.050 0.000 1.209 601 S CA -0.999 57.154 58.200 -0.079 0.000 0.884 601 S CB 1.704 64.872 63.200 -0.053 0.000 1.244 601 S HN 0.943 nan 8.310 nan 0.000 0.540 602 R N 0.431 120.910 120.500 -0.036 0.000 2.541 602 R HA 0.406 4.744 4.340 -0.003 0.000 0.263 602 R C 1.073 177.367 176.300 -0.009 0.000 1.112 602 R CA -0.542 55.544 56.100 -0.022 0.000 1.170 602 R CB 0.183 30.474 30.300 -0.016 0.000 1.167 602 R HN 0.622 nan 8.270 nan 0.000 0.582 603 M N 1.199 120.796 119.600 -0.004 0.000 2.419 603 M HA -0.109 4.369 4.480 -0.003 0.000 0.264 603 M C 0.440 176.743 176.300 0.005 0.000 1.082 603 M CA 1.763 57.065 55.300 0.004 0.000 1.119 603 M CB -0.036 32.568 32.600 0.007 0.000 1.398 603 M HN 0.619 nan 8.290 nan 0.000 0.453 604 D N -1.279 119.123 120.400 0.004 0.000 2.349 604 D HA -0.092 4.546 4.640 -0.003 0.000 0.215 604 D C 1.062 177.366 176.300 0.006 0.000 1.016 604 D CA 0.505 54.508 54.000 0.005 0.000 0.870 604 D CB 0.040 40.843 40.800 0.005 0.000 0.917 604 D HN 0.008 nan 8.370 nan 0.000 0.524 605 K N 0.309 120.712 120.400 0.006 0.000 2.758 605 K HA 0.275 4.594 4.320 -0.003 0.000 0.208 605 K C 0.331 176.943 176.600 0.020 0.000 1.091 605 K CA -0.130 56.163 56.287 0.011 0.000 1.059 605 K CB 0.290 32.794 32.500 0.006 0.000 0.801 605 K HN 0.029 nan 8.250 nan 0.000 0.470 606 V N -0.117 119.808 119.914 0.019 0.000 2.575 606 V HA 0.000 4.118 4.120 -0.003 0.000 0.242 606 V C 1.841 177.955 176.094 0.034 0.000 1.045 606 V CA 0.928 63.243 62.300 0.025 0.000 1.065 606 V CB 0.009 31.844 31.823 0.020 0.000 0.717 606 V HN 0.334 nan 8.190 nan 0.000 0.467 607 E N 0.528 120.744 120.200 0.027 0.000 2.072 607 E HA -0.177 4.171 4.350 -0.003 0.000 0.190 607 E C 2.358 178.978 176.600 0.034 0.000 0.982 607 E CA 0.984 57.401 56.400 0.028 0.000 0.803 607 E CB -0.159 29.552 29.700 0.018 0.000 0.755 607 E HN 0.333 nan 8.360 nan 0.000 0.453 608 R N 1.142 121.660 120.500 0.031 0.000 2.092 608 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 608 R C 2.269 178.607 176.300 0.064 0.000 1.119 608 R CA 0.798 56.919 56.100 0.034 0.000 0.970 608 R CB -0.836 29.478 30.300 0.023 0.000 0.864 608 R HN 0.144 nan 8.270 nan 0.000 0.440 609 L N 0.710 121.981 121.223 0.080 0.000 2.191 609 L HA -0.052 4.286 4.340 -0.003 0.000 0.212 609 L C 1.984 178.947 176.870 0.154 0.000 1.103 609 L CA 1.822 56.741 54.840 0.132 0.000 0.769 609 L CB -0.330 41.803 42.059 0.124 0.000 0.908 609 L HN 0.176 nan 8.230 nan 0.000 0.438 610 K N -0.736 119.730 120.400 0.110 0.000 2.076 610 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 610 K C 2.010 178.672 176.600 0.104 0.000 1.051 610 K CA 1.406 57.757 56.287 0.105 0.000 0.949 610 K CB 0.058 32.600 32.500 0.069 0.000 0.726 610 K HN 0.652 nan 8.250 nan 0.000 0.443 611 Q N -0.403 119.447 119.800 0.082 0.000 2.378 611 Q HA -0.019 4.319 4.340 -0.003 0.000 0.205 611 Q C 1.614 177.674 176.000 0.100 0.000 0.954 611 Q CA 0.748 56.594 55.803 0.073 0.000 0.901 611 Q CB 0.178 28.937 28.738 0.036 0.000 0.981 611 Q HN -0.017 nan 8.270 nan 0.000 0.483 612 V N 0.937 120.924 119.914 0.121 0.000 2.426 612 V HA -0.123 3.995 4.120 -0.003 0.000 0.242 612 V C 2.168 178.402 176.094 0.233 0.000 1.036 612 V CA 0.986 63.380 62.300 0.156 0.000 1.044 612 V CB -0.274 31.629 31.823 0.132 0.000 0.688 612 V HN 0.349 nan 8.190 nan 0.000 0.462 613 L N -0.564 120.813 121.223 0.256 0.000 2.083 613 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 613 L C 2.350 179.337 176.870 0.194 0.000 1.083 613 L CA 1.479 56.493 54.840 0.290 0.000 0.752 613 L CB -0.372 41.894 42.059 0.345 0.000 0.899 613 L HN 0.322 nan 8.230 nan 0.000 0.433 614 L N -1.231 120.089 121.223 0.161 0.000 2.093 614 L HA -0.255 4.083 4.340 -0.003 0.000 0.208 614 L C 2.688 179.617 176.870 0.099 0.000 1.085 614 L CA 1.081 55.988 54.840 0.112 0.000 0.755 614 L CB -0.739 41.376 42.059 0.094 0.000 0.904 614 L HN 0.411 nan 8.230 nan 0.000 0.435 615 H N -0.081 119.007 119.070 0.031 0.000 2.395 615 H HA -0.108 4.446 4.556 -0.003 0.000 0.299 615 H C 1.940 177.238 175.328 -0.051 0.000 1.070 615 H CA 1.116 57.159 56.048 -0.009 0.000 1.356 615 H CB 0.450 30.212 29.762 -0.001 0.000 1.401 615 H HN 0.341 nan 8.280 nan 0.000 0.524 616 Q N 0.413 120.237 119.800 0.041 0.000 2.311 616 Q HA -0.118 4.221 4.340 -0.003 0.000 0.203 616 Q C 2.232 178.102 176.000 -0.217 0.000 0.954 616 Q CA 1.022 56.795 55.803 -0.050 0.000 0.885 616 Q CB -0.005 28.939 28.738 0.344 0.000 0.963 616 Q HN 0.789 nan 8.270 nan 0.000 0.471 617 Q N -1.111 118.608 119.800 -0.135 0.000 2.424 617 Q HA 0.192 4.530 4.340 -0.003 0.000 0.204 617 Q C 1.573 177.474 176.000 -0.165 0.000 0.933 617 Q CA 0.792 56.498 55.803 -0.162 0.000 0.929 617 Q CB 0.046 28.777 28.738 -0.011 0.000 1.037 617 Q HN 0.153 nan 8.270 nan 0.000 0.511 618 A N 0.886 123.584 122.820 -0.203 0.000 2.119 618 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 618 A C 1.895 179.316 177.584 -0.271 0.000 1.152 618 A CA 0.877 52.796 52.037 -0.196 0.000 0.708 618 A CB -0.036 18.848 19.000 -0.194 0.000 0.805 618 A HN 0.277 nan 8.150 nan 0.000 0.460 619 K N -1.609 118.526 120.400 -0.442 0.000 2.225 619 K HA 0.175 4.493 4.320 -0.003 0.000 0.204 619 K C -0.031 176.318 176.600 -0.418 0.000 1.047 619 K CA 0.688 56.633 56.287 -0.569 0.000 0.970 619 K CB 0.147 32.036 32.500 -1.019 0.000 0.939 619 K HN 0.413 nan 8.250 nan 0.000 0.472 620 F N 0.613 120.482 119.950 -0.135 0.000 2.708 620 F HA 0.325 4.850 4.527 -0.003 0.000 0.300 620 F C 1.037 176.597 175.800 -0.400 0.000 1.118 620 F CA -0.930 56.949 58.000 -0.201 0.000 1.307 620 F CB -0.254 38.692 39.000 -0.090 0.000 0.986 620 F HN -0.022 nan 8.300 nan 0.000 0.522 621 G N 0.426 109.095 108.800 -0.218 0.000 2.441 621 G HA2 0.007 3.965 3.960 -0.003 0.000 0.258 621 G HA3 0.007 3.965 3.960 -0.003 0.000 0.258 621 G C 1.372 176.221 174.900 -0.086 0.000 1.487 621 G CA -0.167 44.806 45.100 -0.213 0.000 1.058 621 G HN 0.123 nan 8.290 nan 0.000 0.552 622 R N 0.299 120.873 120.500 0.123 0.000 2.066 622 R HA -0.030 4.308 4.340 -0.003 0.000 0.224 622 R C 1.573 177.885 176.300 0.021 0.000 1.122 622 R CA 1.495 57.658 56.100 0.104 0.000 0.974 622 R CB -0.713 29.658 30.300 0.119 0.000 0.871 622 R HN 0.692 nan 8.270 nan 0.000 0.435 623 N N -0.473 118.234 118.700 0.012 0.000 2.453 623 N HA 0.153 4.891 4.740 -0.003 0.000 0.270 623 N C 0.066 175.562 175.510 -0.025 0.000 1.195 623 N CA -0.149 52.895 53.050 -0.010 0.000 0.902 623 N CB 0.761 39.242 38.487 -0.010 0.000 1.186 623 N HN 0.038 nan 8.380 nan 0.000 0.510 624 G N -0.156 108.622 108.800 -0.036 0.000 2.442 624 G HA2 0.178 4.136 3.960 -0.003 0.000 0.249 624 G HA3 0.178 4.136 3.960 -0.003 0.000 0.249 624 G C 1.033 175.912 174.900 -0.036 0.000 1.263 624 G CA -0.223 44.842 45.100 -0.058 0.000 0.846 624 G HN 0.333 nan 8.290 nan 0.000 0.555 625 S N 1.399 117.069 115.700 -0.050 0.000 2.359 625 S HA -0.179 4.289 4.470 -0.003 0.000 0.224 625 S C 1.304 175.912 174.600 0.014 0.000 1.035 625 S CA 1.805 59.989 58.200 -0.027 0.000 1.018 625 S CB -0.252 62.920 63.200 -0.047 0.000 0.876 625 S HN 0.486 nan 8.310 nan 0.000 0.448 626 D N 0.636 121.068 120.400 0.054 0.000 2.323 626 D HA 0.293 4.931 4.640 -0.003 0.000 0.239 626 D C 0.576 176.971 176.300 0.159 0.000 1.129 626 D CA -0.093 54.004 54.000 0.162 0.000 0.865 626 D CB -0.373 40.642 40.800 0.358 0.000 0.913 626 D HN 0.355 nan 8.370 nan 0.000 0.517 627 c N 0.339 118.981 118.600 0.071 0.000 2.776 627 c HA 0.011 4.579 4.570 -0.003 0.000 0.300 627 c C -0.598 173.489 174.090 -0.006 0.000 1.462 627 c CA -1.459 54.874 56.329 0.006 0.000 2.246 627 c CB 0.308 42.798 42.510 -0.034 0.000 2.203 627 c HN 0.297 nan 8.230 nan 0.000 0.701 628 P HA -0.270 nan 4.420 nan 0.000 0.239 628 P C 0.931 178.219 177.300 -0.020 0.000 1.080 628 P CA 2.493 65.570 63.100 -0.038 0.000 1.012 628 P CB -0.297 31.385 31.700 -0.030 0.000 0.725 629 D N -1.210 119.190 120.400 -0.000 0.000 2.133 629 D HA -0.198 4.441 4.640 -0.003 0.000 0.192 629 D C 1.785 178.093 176.300 0.014 0.000 1.001 629 D CA 1.541 55.546 54.000 0.009 0.000 0.844 629 D CB -0.114 40.698 40.800 0.020 0.000 0.944 629 D HN 0.426 nan 8.370 nan 0.000 0.447 630 K N -1.568 118.848 120.400 0.028 0.000 2.267 630 K HA 0.169 4.487 4.320 -0.003 0.000 0.213 630 K C 0.332 176.958 176.600 0.044 0.000 1.060 630 K CA -0.037 56.267 56.287 0.028 0.000 0.935 630 K CB 1.134 33.664 32.500 0.051 0.000 1.096 630 K HN 0.005 nan 8.250 nan 0.000 0.468 631 F N 0.008 119.828 119.950 -0.217 0.000 2.703 631 F HA 0.345 4.870 4.527 -0.003 0.000 0.308 631 F C -1.986 173.658 175.800 -0.260 0.000 1.126 631 F CA -1.148 56.657 58.000 -0.326 0.000 0.959 631 F CB 1.415 40.038 39.000 -0.628 0.000 1.297 631 F HN 0.005 nan 8.300 nan 0.000 0.441 632 c N 5.248 123.133 118.600 -1.192 0.000 2.609 632 c HA 0.468 5.036 4.570 -0.003 0.000 0.313 632 c C 1.106 174.442 174.090 -1.256 0.000 1.175 632 c CA -0.685 55.127 56.329 -0.861 0.000 1.434 632 c CB 1.261 43.489 42.510 -0.471 0.000 2.005 632 c HN 1.000 nan 8.230 nan 0.000 0.471 633 L N 0.849 121.414 121.223 -1.097 0.000 2.127 633 L HA 0.097 4.435 4.340 -0.003 0.000 0.203 633 L C 0.787 177.120 176.870 -0.895 0.000 1.080 633 L CA 1.605 55.701 54.840 -1.241 0.000 0.768 633 L CB -0.099 40.878 42.059 -1.803 0.000 0.924 633 L HN 0.674 nan 8.230 nan 0.000 0.444 634 F N -0.290 119.434 119.950 -0.376 0.000 2.974 634 F HA 0.370 4.896 4.527 -0.002 0.000 0.292 634 F C 0.066 175.772 175.800 -0.157 0.000 1.209 634 F CA -0.422 57.452 58.000 -0.211 0.000 1.366 634 F CB -0.364 38.521 39.000 -0.191 0.000 1.033 634 F HN -0.014 nan 8.300 nan 0.000 0.516 635 Q N 0.353 120.078 119.800 -0.124 0.000 2.269 635 Q HA 0.498 4.836 4.340 -0.003 0.000 0.263 635 Q C 0.099 176.034 176.000 -0.109 0.000 0.983 635 Q CA -0.274 55.461 55.803 -0.112 0.000 0.777 635 Q CB 1.827 30.457 28.738 -0.180 0.000 1.273 635 Q HN 0.193 nan 8.270 nan 0.000 0.440 636 S N 1.383 117.068 115.700 -0.024 0.000 2.874 636 S HA 0.180 4.648 4.470 -0.003 0.000 0.257 636 S C -0.671 173.949 174.600 0.033 0.000 0.975 636 S CA -0.396 57.810 58.200 0.010 0.000 1.326 636 S CB 0.358 63.594 63.200 0.059 0.000 1.215 636 S HN 0.563 nan 8.310 nan 0.000 0.679 637 E N 2.324 122.535 120.200 0.019 0.000 2.276 637 E HA -0.144 4.204 4.350 -0.003 0.000 0.222 637 E C 0.140 176.771 176.600 0.051 0.000 1.229 637 E CA 0.868 57.282 56.400 0.024 0.000 0.684 637 E CB -3.009 26.705 29.700 0.023 0.000 1.198 637 E HN 1.351 nan 8.360 nan 0.000 0.400 638 T N -2.488 112.095 114.554 0.049 0.000 3.852 638 T HA -0.308 4.040 4.350 -0.003 0.000 0.361 638 T C 0.593 175.370 174.700 0.128 0.000 0.759 638 T CA 2.137 64.278 62.100 0.069 0.000 1.899 638 T CB -1.355 67.539 68.868 0.043 0.000 1.822 638 T HN 0.589 nan 8.240 nan 0.000 0.778 639 K N 0.416 120.898 120.400 0.136 0.000 2.412 639 K HA 0.211 4.529 4.320 -0.003 0.000 0.202 639 K C 0.649 177.362 176.600 0.189 0.000 1.102 639 K CA -0.119 56.272 56.287 0.172 0.000 1.027 639 K CB 0.328 32.923 32.500 0.157 0.000 0.931 639 K HN 0.444 nan 8.250 nan 0.000 0.557 640 N N 1.667 120.472 118.700 0.175 0.000 2.725 640 N HA -0.175 4.563 4.740 -0.003 0.000 0.251 640 N C -1.047 174.599 175.510 0.227 0.000 1.031 640 N CA 0.459 53.634 53.050 0.208 0.000 0.720 640 N CB -1.037 37.594 38.487 0.240 0.000 0.930 640 N HN 0.069 nan 8.380 nan 0.000 0.543 641 L N 1.143 122.485 121.223 0.198 0.000 2.361 641 L HA 0.255 4.593 4.340 -0.003 0.000 0.278 641 L C 1.788 178.794 176.870 0.225 0.000 1.113 641 L CA 0.567 55.523 54.840 0.194 0.000 0.849 641 L CB 0.121 42.275 42.059 0.158 0.000 1.155 641 L HN 0.388 nan 8.230 nan 0.000 0.452 642 L N 1.316 122.670 121.223 0.218 0.000 3.678 642 L HA -0.379 3.959 4.340 -0.003 0.000 0.054 642 L C -0.024 176.899 176.870 0.088 0.000 4.327 642 L CA 1.261 56.214 54.840 0.188 0.000 0.630 642 L CB -1.157 41.044 42.059 0.237 0.000 3.502 642 L HN 0.368 nan 8.230 nan 0.000 0.905 643 F N -0.104 119.993 119.950 0.246 0.000 2.518 643 F HA 0.403 4.928 4.527 -0.003 0.000 0.338 643 F C 0.870 176.820 175.800 0.251 0.000 1.065 643 F CA -0.683 57.494 58.000 0.295 0.000 1.012 643 F CB 0.478 39.693 39.000 0.359 0.000 1.297 643 F HN 0.043 nan 8.300 nan 0.000 0.489 644 N N 1.118 120.076 118.700 0.430 0.000 2.530 644 N HA -0.009 4.730 4.740 -0.003 0.000 0.273 644 N C 0.180 175.820 175.510 0.216 0.000 1.173 644 N CA 0.088 53.302 53.050 0.274 0.000 0.967 644 N CB 0.930 39.551 38.487 0.223 0.000 1.109 644 N HN 0.618 nan 8.380 nan 0.000 0.453 645 D N 0.287 120.769 120.400 0.136 0.000 2.219 645 D HA -0.127 4.511 4.640 -0.003 0.000 0.205 645 D C 1.035 177.371 176.300 0.059 0.000 0.970 645 D CA 0.967 55.027 54.000 0.101 0.000 0.851 645 D CB 0.065 40.897 40.800 0.053 0.000 0.943 645 D HN 0.618 nan 8.370 nan 0.000 0.488 646 N N 0.836 119.553 118.700 0.029 0.000 2.322 646 N HA -0.056 4.683 4.740 -0.003 0.000 0.216 646 N C -0.354 175.208 175.510 0.088 0.000 1.144 646 N CA 0.080 53.134 53.050 0.008 0.000 0.830 646 N CB 0.011 38.441 38.487 -0.094 0.000 1.034 646 N HN -0.221 nan 8.380 nan 0.000 0.484 647 T N 0.909 115.461 114.554 -0.003 0.000 2.794 647 T HA 0.056 4.404 4.350 -0.003 0.000 0.296 647 T C 0.963 175.395 174.700 -0.446 0.000 0.949 647 T CA -0.249 61.680 62.100 -0.285 0.000 1.101 647 T CB 2.265 70.792 68.868 -0.569 0.000 0.905 647 T HN 0.245 nan 8.240 nan 0.000 0.516 648 E N 0.859 120.834 120.200 -0.374 0.000 2.042 648 E HA 0.064 4.412 4.350 -0.003 0.000 0.189 648 E C 0.714 177.098 176.600 -0.359 0.000 0.974 648 E CA 0.445 56.682 56.400 -0.271 0.000 0.806 648 E CB 0.347 29.957 29.700 -0.150 0.000 0.769 648 E HN 0.849 nan 8.360 nan 0.000 0.451 649 c N -1.381 116.967 118.600 -0.420 0.000 3.284 649 c HA 0.493 5.061 4.570 -0.003 0.000 0.338 649 c C -0.889 173.044 174.090 -0.262 0.000 1.237 649 c CA -1.487 54.659 56.329 -0.305 0.000 1.276 649 c CB 0.052 42.495 42.510 -0.111 0.000 1.601 649 c HN 0.132 nan 8.230 nan 0.000 0.494 650 L N 2.880 124.038 121.223 -0.107 0.000 2.360 650 L HA 0.594 4.932 4.340 -0.003 0.000 0.276 650 L C 0.794 177.667 176.870 0.005 0.000 1.121 650 L CA 0.250 55.086 54.840 -0.006 0.000 0.845 650 L CB 0.670 42.807 42.059 0.131 0.000 1.143 650 L HN 1.032 nan 8.230 nan 0.000 0.452 651 A N 4.493 127.314 122.820 0.002 0.000 2.354 651 A HA 0.717 5.035 4.320 -0.003 0.000 0.321 651 A C -0.203 177.379 177.584 -0.005 0.000 1.125 651 A CA -0.824 51.212 52.037 -0.001 0.000 0.799 651 A CB 1.067 20.067 19.000 0.000 0.000 1.293 651 A HN 0.761 nan 8.150 nan 0.000 0.452 652 R N -0.106 120.352 120.500 -0.072 0.000 2.738 652 R HA 0.270 4.608 4.340 -0.003 0.000 0.268 652 R C 0.367 176.568 176.300 -0.165 0.000 1.062 652 R CA -0.068 55.947 56.100 -0.142 0.000 1.158 652 R CB 0.208 30.358 30.300 -0.250 0.000 1.046 652 R HN 0.659 nan 8.270 nan 0.000 0.493 653 L N 1.011 122.182 121.223 -0.086 0.000 2.554 653 L HA 0.120 4.458 4.340 -0.003 0.000 0.225 653 L C -0.103 176.848 176.870 0.135 0.000 1.104 653 L CA -0.151 54.737 54.840 0.080 0.000 0.866 653 L CB -0.231 41.914 42.059 0.143 0.000 1.047 653 L HN 0.695 nan 8.230 nan 0.000 0.468 654 H N 0.379 119.495 119.070 0.078 0.000 2.904 654 H HA -0.144 4.411 4.556 -0.001 0.000 0.333 654 H C 1.401 176.766 175.328 0.061 0.000 1.271 654 H CA 0.613 56.697 56.048 0.059 0.000 1.183 654 H CB -1.550 28.242 29.762 0.049 0.000 1.519 654 H HN 0.582 nan 8.280 nan 0.000 0.441 655 G N 0.047 108.922 108.800 0.124 0.000 2.225 655 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.254 655 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.254 655 G C 0.445 175.406 174.900 0.102 0.000 0.988 655 G CA 0.513 45.673 45.100 0.100 0.000 0.625 655 G HN 0.448 nan 8.290 nan 0.000 0.527 656 K N 1.606 122.089 120.400 0.139 0.000 2.127 656 K HA 0.417 4.735 4.320 -0.003 0.000 0.261 656 K C 1.374 178.060 176.600 0.143 0.000 1.129 656 K CA 0.587 56.970 56.287 0.160 0.000 0.993 656 K CB 0.583 33.227 32.500 0.241 0.000 1.410 656 K HN 0.317 nan 8.250 nan 0.000 0.380 657 T N -1.182 113.429 114.554 0.096 0.000 3.086 657 T HA 0.016 4.365 4.350 -0.003 0.000 0.250 657 T C 0.568 175.309 174.700 0.069 0.000 1.074 657 T CA 0.043 62.183 62.100 0.068 0.000 0.988 657 T CB 0.065 68.963 68.868 0.050 0.000 0.988 657 T HN 0.467 nan 8.240 nan 0.000 0.530 658 T N -1.218 113.392 114.554 0.093 0.000 2.865 658 T HA 0.429 4.778 4.350 -0.003 0.000 0.294 658 T C 0.664 175.462 174.700 0.164 0.000 1.119 658 T CA -0.503 61.666 62.100 0.116 0.000 1.007 658 T CB 0.955 69.871 68.868 0.079 0.000 1.225 658 T HN 0.177 nan 8.240 nan 0.000 0.515 659 Y N 0.099 120.451 120.300 0.087 0.000 2.333 659 Y HA 0.114 4.663 4.550 -0.003 0.000 0.290 659 Y C 1.890 177.903 175.900 0.189 0.000 1.144 659 Y CA 1.232 59.416 58.100 0.140 0.000 1.228 659 Y CB -0.714 37.804 38.460 0.096 0.000 0.985 659 Y HN 0.692 nan 8.280 nan 0.000 0.542 660 E N 0.950 120.869 120.200 -0.467 0.000 2.072 660 E HA -0.108 4.240 4.350 -0.003 0.000 0.190 660 E C 1.829 178.387 176.600 -0.069 0.000 0.982 660 E CA 1.168 57.320 56.400 -0.414 0.000 0.803 660 E CB -0.077 29.356 29.700 -0.444 0.000 0.755 660 E HN 0.580 nan 8.360 nan 0.000 0.453 661 K N -0.244 120.162 120.400 0.009 0.000 2.305 661 K HA -0.067 4.251 4.320 -0.003 0.000 0.199 661 K C 1.834 178.512 176.600 0.130 0.000 1.047 661 K CA 0.429 56.752 56.287 0.060 0.000 0.976 661 K CB 0.036 32.575 32.500 0.064 0.000 0.765 661 K HN 0.093 nan 8.250 nan 0.000 0.474 662 Y N 1.061 121.397 120.300 0.059 0.000 2.231 662 Y HA -0.027 4.521 4.550 -0.003 0.000 0.294 662 Y C 1.639 177.602 175.900 0.106 0.000 1.120 662 Y CA 1.113 59.267 58.100 0.091 0.000 1.141 662 Y CB 0.081 38.612 38.460 0.118 0.000 1.022 662 Y HN -0.131 nan 8.280 nan 0.000 0.523 663 L N -0.216 121.147 121.223 0.234 0.000 2.109 663 L HA 0.123 4.461 4.340 -0.003 0.000 0.207 663 L C 0.844 177.784 176.870 0.116 0.000 1.086 663 L CA 0.900 55.869 54.840 0.216 0.000 0.760 663 L CB -0.810 41.524 42.059 0.458 0.000 0.910 663 L HN 0.456 nan 8.230 nan 0.000 0.437 664 G N -1.572 107.289 108.800 0.101 0.000 2.906 664 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.686 664 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.686 664 G C -2.323 172.632 174.900 0.090 0.000 1.170 664 G CA -0.694 44.447 45.100 0.068 0.000 0.775 664 G HN -0.142 nan 8.290 nan 0.000 0.630 665 P HA -0.234 nan 4.420 nan 0.000 0.217 665 P C 1.940 179.273 177.300 0.055 0.000 1.162 665 P CA 2.326 65.450 63.100 0.040 0.000 0.901 665 P CB 0.116 31.831 31.700 0.026 0.000 0.793 666 Q N -2.313 117.527 119.800 0.066 0.000 2.432 666 Q HA -0.148 4.190 4.340 -0.003 0.000 0.205 666 Q C 1.824 177.886 176.000 0.103 0.000 0.945 666 Q CA 0.669 56.513 55.803 0.068 0.000 0.924 666 Q CB -0.765 28.007 28.738 0.057 0.000 1.016 666 Q HN 0.217 nan 8.270 nan 0.000 0.503 667 Y N 1.270 121.568 120.300 -0.003 0.000 2.314 667 Y HA -0.049 4.499 4.550 -0.003 0.000 0.293 667 Y C 1.925 177.816 175.900 -0.016 0.000 1.129 667 Y CA 0.762 58.856 58.100 -0.010 0.000 1.201 667 Y CB 0.071 38.528 38.460 -0.005 0.000 0.999 667 Y HN -0.019 nan 8.280 nan 0.000 0.541 668 V N -0.035 119.868 119.914 -0.019 0.000 2.667 668 V HA -0.188 3.930 4.120 -0.003 0.000 0.252 668 V C 2.537 178.571 176.094 -0.100 0.000 1.065 668 V CA 1.355 63.618 62.300 -0.061 0.000 1.083 668 V CB -1.267 30.614 31.823 0.097 0.000 0.692 668 V HN 0.483 nan 8.190 nan 0.000 0.468 669 A N 0.715 123.507 122.820 -0.045 0.000 1.929 669 A HA 0.001 4.319 4.320 -0.003 0.000 0.216 669 A C 2.402 179.939 177.584 -0.078 0.000 1.176 669 A CA 1.688 53.708 52.037 -0.028 0.000 0.628 669 A CB -1.035 17.974 19.000 0.016 0.000 0.816 669 A HN 0.488 nan 8.150 nan 0.000 0.444 670 G N 0.214 108.944 108.800 -0.116 0.000 2.421 670 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.216 670 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.216 670 G C 1.436 176.186 174.900 -0.251 0.000 1.171 670 G CA 1.125 46.147 45.100 -0.130 0.000 0.775 670 G HN 0.345 nan 8.290 nan 0.000 0.543 671 I N 1.454 121.750 120.570 -0.457 0.000 2.142 671 I HA -0.144 4.024 4.170 -0.003 0.000 0.240 671 I C 2.962 178.818 176.117 -0.435 0.000 1.078 671 I CA 1.707 62.660 61.300 -0.579 0.000 1.343 671 I CB -1.636 35.748 38.000 -1.027 0.000 1.046 671 I HN 0.127 nan 8.210 nan 0.000 0.405 672 T N 1.375 115.714 114.554 -0.358 0.000 2.699 672 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 672 T C 1.780 176.443 174.700 -0.061 0.000 1.036 672 T CA 1.540 63.569 62.100 -0.119 0.000 1.147 672 T CB -0.404 68.468 68.868 0.007 0.000 0.862 672 T HN 0.338 nan 8.240 nan 0.000 0.446 673 N N 0.978 119.638 118.700 -0.066 0.000 2.069 673 N HA -0.039 4.699 4.740 -0.003 0.000 0.191 673 N C 1.871 177.301 175.510 -0.133 0.000 1.031 673 N CA 1.105 54.141 53.050 -0.024 0.000 0.852 673 N CB -0.313 38.202 38.487 0.046 0.000 1.018 673 N HN 0.358 nan 8.380 nan 0.000 0.423 674 L N 1.165 122.258 121.223 -0.218 0.000 2.275 674 L HA -0.077 4.261 4.340 -0.003 0.000 0.215 674 L C 2.056 178.898 176.870 -0.047 0.000 1.119 674 L CA 0.836 55.545 54.840 -0.217 0.000 0.790 674 L CB -0.118 41.841 42.059 -0.167 0.000 0.919 674 L HN -0.020 nan 8.230 nan 0.000 0.443 675 K N -0.158 120.217 120.400 -0.042 0.000 2.418 675 K HA -0.015 4.303 4.320 -0.003 0.000 0.195 675 K C 1.821 178.446 176.600 0.042 0.000 1.035 675 K CA 0.430 56.732 56.287 0.024 0.000 1.003 675 K CB 0.074 32.606 32.500 0.052 0.000 0.793 675 K HN 0.155 nan 8.250 nan 0.000 0.494 676 K N 0.521 120.938 120.400 0.027 0.000 2.148 676 K HA -0.049 4.270 4.320 -0.003 0.000 0.204 676 K C 2.100 178.725 176.600 0.041 0.000 1.050 676 K CA 0.770 57.085 56.287 0.045 0.000 0.942 676 K CB -0.563 31.976 32.500 0.064 0.000 0.724 676 K HN 0.115 nan 8.250 nan 0.000 0.446 677 c N 0.755 119.369 118.600 0.023 0.000 2.475 677 c HA 0.047 4.615 4.570 -0.003 0.000 0.279 677 c C 1.267 175.368 174.090 0.019 0.000 1.322 677 c CA 0.337 56.664 56.329 -0.002 0.000 1.734 677 c CB -0.546 41.900 42.510 -0.106 0.000 2.005 677 c HN 0.480 nan 8.230 nan 0.000 0.495 678 S N -0.163 115.572 115.700 0.057 0.000 2.584 678 S HA 0.473 4.941 4.470 -0.003 0.000 0.280 678 S C -0.820 173.816 174.600 0.060 0.000 1.162 678 S CA -0.315 57.921 58.200 0.059 0.000 0.951 678 S CB 0.987 64.233 63.200 0.077 0.000 1.108 678 S HN 0.454 nan 8.310 nan 0.000 0.464 679 T N 0.542 115.123 114.554 0.046 0.000 2.925 679 T HA 0.787 5.135 4.350 -0.003 0.000 0.285 679 T C 0.413 175.128 174.700 0.025 0.000 1.021 679 T CA -0.467 61.659 62.100 0.044 0.000 1.042 679 T CB 1.180 70.076 68.868 0.046 0.000 1.037 679 T HN 1.163 nan 8.240 nan 0.000 0.481 680 S N 1.828 117.541 115.700 0.022 0.000 2.632 680 S HA 0.338 4.806 4.470 -0.003 0.000 0.267 680 S C -1.924 172.675 174.600 -0.001 0.000 1.276 680 S CA -1.265 56.938 58.200 0.005 0.000 0.998 680 S CB 0.390 63.594 63.200 0.007 0.000 0.953 680 S HN 0.548 nan 8.310 nan 0.000 0.547 681 P HA -0.005 nan 4.420 nan 0.000 0.222 681 P C 1.273 178.557 177.300 -0.028 0.000 1.147 681 P CA 0.280 63.366 63.100 -0.024 0.000 0.790 681 P CB 0.049 31.730 31.700 -0.032 0.000 0.780 682 L N -1.446 119.763 121.223 -0.024 0.000 2.270 682 L HA 0.020 4.358 4.340 -0.003 0.000 0.210 682 L C 1.835 178.689 176.870 -0.027 0.000 1.104 682 L CA 1.521 56.342 54.840 -0.031 0.000 0.804 682 L CB -1.225 40.815 42.059 -0.032 0.000 0.937 682 L HN -0.108 nan 8.230 nan 0.000 0.450 683 L N -0.269 120.945 121.223 -0.014 0.000 2.109 683 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 683 L C 2.418 179.286 176.870 -0.003 0.000 1.086 683 L CA 1.535 56.367 54.840 -0.013 0.000 0.760 683 L CB -0.894 41.176 42.059 0.019 0.000 0.910 683 L HN 0.466 nan 8.230 nan 0.000 0.437 684 E N -0.980 119.222 120.200 0.004 0.000 2.152 684 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 684 E C 2.156 178.773 176.600 0.029 0.000 0.983 684 E CA 0.824 57.234 56.400 0.017 0.000 0.818 684 E CB 0.254 29.956 29.700 0.003 0.000 0.758 684 E HN 0.448 nan 8.360 nan 0.000 0.467 685 A N 0.236 123.057 122.820 0.001 0.000 1.854 685 A HA -0.166 4.152 4.320 -0.003 0.000 0.214 685 A C 2.388 180.003 177.584 0.051 0.000 1.192 685 A CA 1.260 53.297 52.037 -0.001 0.000 0.611 685 A CB -0.785 18.194 19.000 -0.036 0.000 0.832 685 A HN 0.484 nan 8.150 nan 0.000 0.442 686 c N -0.866 117.742 118.600 0.013 0.000 2.435 686 c HA -0.009 4.559 4.570 -0.003 0.000 0.279 686 c C 2.584 176.690 174.090 0.025 0.000 1.321 686 c CA 1.147 57.478 56.329 0.003 0.000 1.752 686 c CB -1.178 41.298 42.510 -0.055 0.000 1.959 686 c HN 0.754 nan 8.230 nan 0.000 0.500 687 E N 0.507 120.730 120.200 0.037 0.000 2.153 687 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 687 E C 1.720 178.365 176.600 0.075 0.000 0.988 687 E CA 1.045 57.468 56.400 0.038 0.000 0.811 687 E CB -0.354 29.372 29.700 0.043 0.000 0.746 687 E HN 0.693 nan 8.360 nan 0.000 0.466 688 F N 0.056 119.991 119.950 -0.025 0.000 2.146 688 F HA -0.052 4.473 4.527 -0.003 0.000 0.298 688 F C 1.556 177.341 175.800 -0.024 0.000 1.096 688 F CA 1.106 59.098 58.000 -0.014 0.000 1.275 688 F CB 0.064 39.062 39.000 -0.004 0.000 1.008 688 F HN -0.007 nan 8.300 nan 0.000 0.480 689 L N 0.025 121.359 121.223 0.184 0.000 2.395 689 L HA -0.048 4.290 4.340 -0.003 0.000 0.218 689 L C 2.391 179.220 176.870 -0.069 0.000 1.130 689 L CA 0.252 55.128 54.840 0.061 0.000 0.826 689 L CB -0.471 41.641 42.059 0.088 0.000 0.941 689 L HN 0.025 nan 8.230 nan 0.000 0.451 690 R N 0.569 121.031 120.500 -0.063 0.000 2.075 690 R HA 0.033 4.371 4.340 -0.003 0.000 0.226 690 R C 0.925 177.163 176.300 -0.103 0.000 1.114 690 R CA 0.353 56.407 56.100 -0.077 0.000 0.972 690 R CB -0.364 29.905 30.300 -0.050 0.000 0.869 690 R HN 0.336 nan 8.270 nan 0.000 0.437 691 K N 0.000 120.328 120.400 -0.119 0.000 2.780 691 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 691 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 691 K CB 0.000 32.389 32.500 -0.184 0.000 1.064 691 K HN 0.000 nan 8.250 nan 0.000 0.543