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 1dtz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASKKSVRWcT TSPAESKKcA QWQRRMKKVR GPSVTcVKKT SRFEcIQAIS DATA SEQUENCE TEKADAVTLD GGLVYDAGLD PYKLRPIAAE VYGTENQPQT HYYAVAIAKK DATA SEQUENCE GTNFQLNQLQ GLKScHTGLG RSAGWNIPMG LLRPFLDWTG PPEPLQKAVA DATA SEQUENCE KFFSAScVPc VDGKEYPNLc QLcAGTGENK cAcSSQEPYF GYSGAFKcLQ DATA SEQUENCE DGAGDVAFVK DSTVFESLPA KADRDQYELL cPNNTRKPVD AFQEcHLARV DATA SEQUENCE PSHAVVARSV NGKEDLIWKL LVKAQEKFGR GKPSAFQLFG SPAGQKDLLF DATA SEQUENCE KDSALGLLRI PKKIDSGLYL GSNYITAIRG LRETAAEVEL RRAQVVWcAV DATA SEQUENCE GSDEQLKcQE WSRQSNQSVV cATASTTEDc IALVLKGEAD ALSLDGGYIY DATA SEQUENCE IAGKcGLVPV LAESQQSPES SGLDcVHRPV KGYLAVAVVR KANDKITWNS DATA SEQUENCE LRGKKScHTA VDRTAGWNIP MGPLFKDTDS cRFDEFFSQS cAPGSDPRSK DATA SEQUENCE LcALcAGNEE GQLKcVPNSS ERLYGYTGAF RcLAENVGDV AFVKDVTVLD DATA SEQUENCE NTDGKGTEQW AKDLKLGDFE LLcLNGTRKP VTEAEScHLP VAPNHAVVSR DATA SEQUENCE IDKVAHLRQV LLRQQAHFGR NGEDcPGKFc LFQSKTKNLL FNDNTEcLAK DATA SEQUENCE LQGKTTYDEY LGPQYVTAIA KLRRcSTSPL LEAcAFLMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 S N 1.219 116.913 115.700 -0.010 0.000 2.979 2 S HA 0.322 4.783 4.470 -0.015 0.000 0.210 2 S C 0.365 174.960 174.600 -0.009 0.000 1.364 2 S CA -0.005 58.190 58.200 -0.010 0.000 1.208 2 S CB -0.902 62.292 63.200 -0.010 0.000 1.167 2 S HN 0.557 nan 8.310 nan 0.000 0.519 3 K N 1.310 121.704 120.400 -0.011 0.000 2.185 3 K HA 0.064 4.375 4.320 -0.015 0.000 0.245 3 K C 0.472 177.067 176.600 -0.010 0.000 1.035 3 K CA -0.281 56.000 56.287 -0.011 0.000 0.847 3 K CB 0.257 32.748 32.500 -0.015 0.000 1.056 3 K HN 0.090 nan 8.250 nan 0.000 0.518 4 K N 2.237 122.632 120.400 -0.009 0.000 2.081 4 K HA 0.018 4.329 4.320 -0.015 0.000 0.230 4 K C -1.313 175.282 176.600 -0.009 0.000 1.199 4 K CA 0.279 56.563 56.287 -0.006 0.000 1.130 4 K CB -1.211 31.285 32.500 -0.006 0.000 1.386 4 K HN 0.644 nan 8.250 nan 0.000 0.280 5 S N -0.543 115.152 115.700 -0.007 0.000 2.588 5 S HA 0.352 4.813 4.470 -0.015 0.000 0.269 5 S C -0.799 173.805 174.600 0.007 0.000 1.157 5 S CA -1.046 57.148 58.200 -0.010 0.000 0.824 5 S CB 1.385 64.569 63.200 -0.028 0.000 1.126 5 S HN -0.059 nan 8.310 nan 0.000 0.464 6 V N 1.824 121.751 119.914 0.022 0.000 2.406 6 V HA 0.427 4.538 4.120 -0.015 0.000 0.272 6 V C 0.262 176.401 176.094 0.074 0.000 1.043 6 V CA -0.439 61.898 62.300 0.063 0.000 0.915 6 V CB 0.625 32.530 31.823 0.137 0.000 0.988 6 V HN 0.792 nan 8.190 nan 0.000 0.466 7 R N 4.829 125.359 120.500 0.050 0.000 2.235 7 R HA 0.184 4.515 4.340 -0.015 0.000 0.338 7 R C -0.274 176.075 176.300 0.081 0.000 1.087 7 R CA -0.260 55.873 56.100 0.055 0.000 0.948 7 R CB 0.675 30.981 30.300 0.010 0.000 1.099 7 R HN 0.724 nan 8.270 nan 0.000 0.483 8 W N 3.752 125.050 121.300 -0.003 0.000 2.184 8 W HA 0.176 4.825 4.660 -0.017 0.000 0.338 8 W C -0.375 176.155 176.519 0.019 0.000 1.257 8 W CA -0.714 56.653 57.345 0.037 0.000 1.243 8 W CB 1.350 30.868 29.460 0.097 0.000 1.122 8 W HN 0.391 nan 8.180 nan 0.000 0.585 9 c N 5.128 123.680 118.600 -0.080 0.000 2.303 9 c HA 0.545 5.106 4.570 -0.015 0.000 0.326 9 c C 0.461 174.637 174.090 0.143 0.000 1.285 9 c CA -0.128 56.204 56.329 0.006 0.000 1.675 9 c CB -0.202 42.233 42.510 -0.126 0.000 2.289 9 c HN 0.574 nan 8.230 nan 0.000 0.512 10 T N 1.627 116.262 114.554 0.135 0.000 2.859 10 T HA 0.525 4.866 4.350 -0.015 0.000 0.281 10 T C 0.595 175.337 174.700 0.070 0.000 1.005 10 T CA -0.199 61.979 62.100 0.130 0.000 1.025 10 T CB 1.462 70.405 68.868 0.125 0.000 0.977 10 T HN 0.742 nan 8.240 nan 0.000 0.458 11 T N -1.923 112.670 114.554 0.066 0.000 3.084 11 T HA 0.423 4.764 4.350 -0.015 0.000 0.270 11 T C 0.424 175.152 174.700 0.047 0.000 1.008 11 T CA 0.022 62.151 62.100 0.048 0.000 0.900 11 T CB -0.369 68.526 68.868 0.046 0.000 1.084 11 T HN 1.087 nan 8.240 nan 0.000 0.538 12 S N 0.241 115.970 115.700 0.048 0.000 2.543 12 S HA 0.479 4.940 4.470 -0.015 0.000 0.274 12 S C -2.728 171.895 174.600 0.039 0.000 1.149 12 S CA -1.075 57.150 58.200 0.042 0.000 0.866 12 S CB 1.925 65.150 63.200 0.042 0.000 1.111 12 S HN -0.125 nan 8.310 nan 0.000 0.457 13 P HA -0.174 nan 4.420 nan 0.000 0.216 13 P C 1.535 178.851 177.300 0.027 0.000 1.150 13 P CA 2.198 65.314 63.100 0.027 0.000 0.843 13 P CB -0.274 31.438 31.700 0.020 0.000 0.787 14 A N 0.509 123.347 122.820 0.029 0.000 1.858 14 A HA -0.209 4.103 4.320 -0.015 0.000 0.216 14 A C 2.411 180.016 177.584 0.036 0.000 1.190 14 A CA 1.735 53.790 52.037 0.029 0.000 0.617 14 A CB -1.469 17.549 19.000 0.031 0.000 0.827 14 A HN 0.154 nan 8.150 nan 0.000 0.443 15 E N -0.607 119.620 120.200 0.044 0.000 2.110 15 E HA -0.160 4.181 4.350 -0.015 0.000 0.193 15 E C 2.197 178.834 176.600 0.061 0.000 0.988 15 E CA 1.149 57.581 56.400 0.053 0.000 0.804 15 E CB -0.110 29.627 29.700 0.063 0.000 0.745 15 E HN 0.562 nan 8.360 nan 0.000 0.458 16 S N 0.308 116.042 115.700 0.057 0.000 2.423 16 S HA -0.134 4.328 4.470 -0.015 0.000 0.231 16 S C 1.829 176.451 174.600 0.037 0.000 1.014 16 S CA 1.158 59.392 58.200 0.057 0.000 0.965 16 S CB -0.058 63.169 63.200 0.045 0.000 0.785 16 S HN 0.158 nan 8.310 nan 0.000 0.495 17 K N 1.712 122.126 120.400 0.023 0.000 2.116 17 K HA 0.029 4.340 4.320 -0.015 0.000 0.203 17 K C 2.023 178.613 176.600 -0.015 0.000 1.052 17 K CA 1.311 57.598 56.287 0.000 0.000 0.952 17 K CB -0.500 32.000 32.500 0.000 0.000 0.729 17 K HN 0.383 nan 8.250 nan 0.000 0.446 18 K N 0.510 120.917 120.400 0.011 0.000 2.155 18 K HA -0.084 4.227 4.320 -0.015 0.000 0.203 18 K C 2.098 178.711 176.600 0.022 0.000 1.052 18 K CA 1.169 57.465 56.287 0.015 0.000 0.948 18 K CB -0.257 32.283 32.500 0.066 0.000 0.728 18 K HN 0.239 nan 8.250 nan 0.000 0.448 19 c N 0.560 119.211 118.600 0.085 0.000 2.456 19 c HA 0.200 4.761 4.570 -0.015 0.000 0.279 19 c C 2.532 176.660 174.090 0.063 0.000 1.427 19 c CA 0.536 56.981 56.329 0.194 0.000 1.778 19 c CB -0.986 41.634 42.510 0.183 0.000 1.842 19 c HN 0.581 nan 8.230 nan 0.000 0.531 20 A N 1.180 123.986 122.820 -0.023 0.000 1.832 20 A HA -0.220 4.091 4.320 -0.015 0.000 0.214 20 A C 2.170 179.657 177.584 -0.160 0.000 1.200 20 A CA 1.800 53.792 52.037 -0.076 0.000 0.610 20 A CB -0.901 18.057 19.000 -0.070 0.000 0.842 20 A HN 0.833 nan 8.150 nan 0.000 0.444 21 Q N -1.842 117.791 119.800 -0.278 0.000 2.167 21 Q HA -0.199 4.132 4.340 -0.015 0.000 0.202 21 Q C 2.141 177.747 176.000 -0.656 0.000 0.970 21 Q CA 1.161 56.677 55.803 -0.478 0.000 0.855 21 Q CB -0.650 27.712 28.738 -0.627 0.000 0.911 21 Q HN 0.848 nan 8.270 nan 0.000 0.438 22 W N 2.159 122.920 121.300 -0.897 0.000 2.304 22 W HA -0.328 4.324 4.660 -0.014 0.000 0.315 22 W C 2.366 178.710 176.519 -0.293 0.000 1.233 22 W CA 1.686 58.688 57.345 -0.572 0.000 1.261 22 W CB 0.034 29.395 29.460 -0.165 0.000 1.150 22 W HN 0.354 nan 8.180 nan 0.000 0.494 23 Q N 0.133 119.828 119.800 -0.174 0.000 2.084 23 Q HA -0.228 4.103 4.340 -0.015 0.000 0.202 23 Q C 2.291 178.183 176.000 -0.181 0.000 0.978 23 Q CA 1.301 56.950 55.803 -0.256 0.000 0.844 23 Q CB -0.194 28.435 28.738 -0.182 0.000 0.898 23 Q HN 0.172 nan 8.270 nan 0.000 0.426 24 R N 0.094 120.492 120.500 -0.169 0.000 2.062 24 R HA 0.029 4.360 4.340 -0.015 0.000 0.226 24 R C 2.108 178.343 176.300 -0.108 0.000 1.125 24 R CA 0.729 56.750 56.100 -0.131 0.000 0.966 24 R CB -0.498 29.721 30.300 -0.135 0.000 0.861 24 R HN 0.235 nan 8.270 nan 0.000 0.433 25 R N 0.459 120.854 120.500 -0.175 0.000 2.249 25 R HA 0.002 4.333 4.340 -0.015 0.000 0.230 25 R C 1.970 178.310 176.300 0.067 0.000 1.121 25 R CA 0.716 56.741 56.100 -0.125 0.000 0.997 25 R CB -0.333 29.740 30.300 -0.378 0.000 0.867 25 R HN 0.211 nan 8.270 nan 0.000 0.465 26 M N 1.044 120.672 119.600 0.047 0.000 2.098 26 M HA -0.122 4.349 4.480 -0.015 0.000 0.262 26 M C 2.057 178.401 176.300 0.074 0.000 1.072 26 M CA 1.635 57.006 55.300 0.120 0.000 1.133 26 M CB -0.778 31.781 32.600 -0.068 0.000 1.344 26 M HN 0.129 nan 8.290 nan 0.000 0.414 27 K N -0.120 120.285 120.400 0.008 0.000 2.280 27 K HA -0.143 4.169 4.320 -0.015 0.000 0.202 27 K C 1.646 178.264 176.600 0.029 0.000 1.047 27 K CA 1.137 57.426 56.287 0.004 0.000 0.942 27 K CB -0.368 32.119 32.500 -0.021 0.000 0.739 27 K HN 0.288 nan 8.250 nan 0.000 0.457 28 K N 1.161 121.591 120.400 0.052 0.000 2.288 28 K HA -0.038 4.273 4.320 -0.015 0.000 0.201 28 K C 1.641 178.293 176.600 0.087 0.000 1.048 28 K CA 1.330 57.655 56.287 0.064 0.000 0.956 28 K CB 0.235 32.777 32.500 0.070 0.000 0.746 28 K HN 0.249 nan 8.250 nan 0.000 0.461 29 V N -2.559 117.428 119.914 0.122 0.000 3.276 29 V HA 0.322 4.433 4.120 -0.015 0.000 0.319 29 V C 0.247 176.374 176.094 0.056 0.000 1.427 29 V CA -0.626 61.733 62.300 0.097 0.000 1.102 29 V CB 0.313 32.217 31.823 0.135 0.000 1.020 29 V HN 0.156 nan 8.190 nan 0.000 0.456 30 R N 1.510 122.039 120.500 0.047 0.000 3.610 30 R HA -0.150 4.181 4.340 -0.015 0.000 0.274 30 R C 0.492 176.801 176.300 0.015 0.000 1.123 30 R CA 0.739 56.852 56.100 0.022 0.000 0.747 30 R CB -2.012 28.294 30.300 0.011 0.000 1.149 30 R HN 1.017 nan 8.270 nan 0.000 0.471 31 G N 0.005 108.825 108.800 0.034 0.000 2.621 31 G HA2 0.492 4.443 3.960 -0.015 0.000 0.271 31 G HA3 0.492 4.443 3.960 -0.015 0.000 0.271 31 G C -2.214 172.681 174.900 -0.007 0.000 1.236 31 G CA -0.997 44.113 45.100 0.018 0.000 0.958 31 G HN 0.208 nan 8.290 nan 0.000 0.512 32 P HA 0.120 nan 4.420 nan 0.000 0.269 32 P C -0.005 177.246 177.300 -0.081 0.000 1.217 32 P CA -0.084 62.992 63.100 -0.040 0.000 0.783 32 P CB 0.725 32.407 31.700 -0.029 0.000 0.898 33 S N 1.043 116.700 115.700 -0.071 0.000 2.528 33 S HA 0.298 4.759 4.470 -0.015 0.000 0.277 33 S C -0.546 173.974 174.600 -0.133 0.000 1.297 33 S CA -0.410 57.732 58.200 -0.095 0.000 1.052 33 S CB -0.322 62.843 63.200 -0.058 0.000 0.917 33 S HN 0.262 nan 8.310 nan 0.000 0.492 34 V N 6.513 126.298 119.914 -0.214 0.000 2.447 34 V HA 0.663 4.774 4.120 -0.015 0.000 0.292 34 V C -0.148 175.833 176.094 -0.189 0.000 1.021 34 V CA -0.184 61.961 62.300 -0.259 0.000 0.850 34 V CB 1.566 33.010 31.823 -0.632 0.000 1.005 34 V HN 1.063 nan 8.190 nan 0.000 0.426 35 T N 4.278 118.786 114.554 -0.076 0.000 2.859 35 T HA 0.624 4.965 4.350 -0.015 0.000 0.281 35 T C 0.013 174.727 174.700 0.023 0.000 1.005 35 T CA -0.532 61.545 62.100 -0.038 0.000 1.025 35 T CB 1.085 69.940 68.868 -0.022 0.000 0.977 35 T HN 0.772 nan 8.240 nan 0.000 0.458 36 c N 2.294 120.913 118.600 0.031 0.000 2.382 36 c HA 0.796 5.357 4.570 -0.015 0.000 0.363 36 c C 0.042 174.170 174.090 0.064 0.000 1.213 36 c CA -0.687 55.694 56.329 0.088 0.000 2.363 36 c CB 0.657 43.216 42.510 0.081 0.000 2.397 36 c HN 0.803 nan 8.230 nan 0.000 0.573 37 V N 2.248 122.209 119.914 0.079 0.000 2.462 37 V HA 0.256 4.367 4.120 -0.015 0.000 0.288 37 V C -0.164 175.954 176.094 0.041 0.000 1.020 37 V CA -0.531 61.793 62.300 0.040 0.000 0.857 37 V CB 0.966 32.799 31.823 0.018 0.000 1.013 37 V HN 0.789 nan 8.190 nan 0.000 0.431 38 K N 4.698 125.117 120.400 0.032 0.000 2.378 38 K HA 0.362 4.673 4.320 -0.015 0.000 0.288 38 K C -0.162 176.449 176.600 0.019 0.000 1.057 38 K CA -0.077 56.228 56.287 0.030 0.000 0.971 38 K CB 0.620 33.134 32.500 0.024 0.000 0.975 38 K HN 0.431 nan 8.250 nan 0.000 0.475 39 K N 0.279 120.692 120.400 0.022 0.000 2.263 39 K HA 0.297 4.608 4.320 -0.015 0.000 0.249 39 K C 0.562 177.176 176.600 0.023 0.000 1.076 39 K CA -0.443 55.851 56.287 0.012 0.000 0.884 39 K CB 1.711 34.207 32.500 -0.006 0.000 1.394 39 K HN 0.597 nan 8.250 nan 0.000 0.476 40 T N -2.648 111.921 114.554 0.026 0.000 3.288 40 T HA 0.288 4.629 4.350 -0.015 0.000 0.293 40 T C -0.334 174.394 174.700 0.047 0.000 1.008 40 T CA -0.258 61.863 62.100 0.036 0.000 0.929 40 T CB -0.372 68.518 68.868 0.036 0.000 1.152 40 T HN 0.511 nan 8.240 nan 0.000 0.517 41 S N -0.108 115.621 115.700 0.048 0.000 2.678 41 S HA 0.398 4.859 4.470 -0.015 0.000 0.290 41 S C 0.352 174.985 174.600 0.053 0.000 1.047 41 S CA -1.171 57.070 58.200 0.068 0.000 0.851 41 S CB 1.251 64.515 63.200 0.108 0.000 1.058 41 S HN 0.035 nan 8.310 nan 0.000 0.451 42 R N 0.785 121.319 120.500 0.058 0.000 2.127 42 R HA -0.020 4.312 4.340 -0.015 0.000 0.238 42 R C 1.590 177.890 176.300 0.000 0.000 1.134 42 R CA 1.546 57.657 56.100 0.018 0.000 0.975 42 R CB -1.264 29.052 30.300 0.026 0.000 0.865 42 R HN 0.675 nan 8.270 nan 0.000 0.447 43 F N 2.472 122.378 119.950 -0.072 0.000 2.134 43 F HA -0.148 4.371 4.527 -0.013 0.000 0.299 43 F C 2.193 177.917 175.800 -0.127 0.000 1.097 43 F CA 1.420 59.355 58.000 -0.109 0.000 1.264 43 F CB -0.133 38.829 39.000 -0.063 0.000 1.001 43 F HN 0.043 nan 8.300 nan 0.000 0.479 44 E N -0.703 119.429 120.200 -0.114 0.000 2.058 44 E HA -0.270 4.071 4.350 -0.015 0.000 0.194 44 E C 2.408 178.854 176.600 -0.257 0.000 0.997 44 E CA 1.649 57.940 56.400 -0.182 0.000 0.801 44 E CB -0.563 29.112 29.700 -0.041 0.000 0.746 44 E HN 0.433 nan 8.360 nan 0.000 0.450 45 c N 0.497 118.984 118.600 -0.189 0.000 2.401 45 c HA -0.168 4.393 4.570 -0.015 0.000 0.276 45 c C 2.586 176.506 174.090 -0.282 0.000 1.233 45 c CA 0.494 56.709 56.329 -0.191 0.000 1.753 45 c CB -0.860 41.565 42.510 -0.141 0.000 2.029 45 c HN 0.411 nan 8.230 nan 0.000 0.478 46 I N 0.362 120.688 120.570 -0.406 0.000 2.286 46 I HA -0.270 3.891 4.170 -0.015 0.000 0.248 46 I C 2.624 178.399 176.117 -0.569 0.000 1.115 46 I CA 1.562 62.549 61.300 -0.522 0.000 1.392 46 I CB -0.447 37.109 38.000 -0.739 0.000 1.065 46 I HN 0.511 nan 8.210 nan 0.000 0.418 47 Q N 0.422 119.855 119.800 -0.611 0.000 2.123 47 Q HA -0.113 4.218 4.340 -0.015 0.000 0.199 47 Q C 2.436 178.324 176.000 -0.185 0.000 0.966 47 Q CA 1.413 56.997 55.803 -0.364 0.000 0.845 47 Q CB -0.254 28.285 28.738 -0.331 0.000 0.907 47 Q HN 0.560 nan 8.270 nan 0.000 0.439 48 A N 1.788 124.494 122.820 -0.190 0.000 1.834 48 A HA -0.200 4.111 4.320 -0.015 0.000 0.216 48 A C 2.099 179.617 177.584 -0.110 0.000 1.203 48 A CA 1.361 53.325 52.037 -0.122 0.000 0.621 48 A CB -0.956 17.974 19.000 -0.116 0.000 0.841 48 A HN 0.305 nan 8.150 nan 0.000 0.446 49 I N 1.057 121.543 120.570 -0.139 0.000 2.229 49 I HA -0.336 3.825 4.170 -0.015 0.000 0.250 49 I C 2.688 178.752 176.117 -0.087 0.000 1.096 49 I CA 1.936 63.161 61.300 -0.125 0.000 1.358 49 I CB -0.434 37.468 38.000 -0.164 0.000 1.047 49 I HN 0.568 nan 8.210 nan 0.000 0.422 50 S N -0.634 115.020 115.700 -0.076 0.000 2.461 50 S HA -0.061 4.400 4.470 -0.015 0.000 0.228 50 S C 1.386 175.981 174.600 -0.008 0.000 1.005 50 S CA 0.837 59.029 58.200 -0.012 0.000 0.942 50 S CB -0.566 62.686 63.200 0.087 0.000 0.776 50 S HN 0.549 nan 8.310 nan 0.000 0.514 51 T N -1.789 112.750 114.554 -0.025 0.000 3.316 51 T HA 0.526 4.867 4.350 -0.015 0.000 0.253 51 T C 0.017 174.700 174.700 -0.028 0.000 0.995 51 T CA -0.210 61.878 62.100 -0.020 0.000 1.031 51 T CB -0.034 68.825 68.868 -0.015 0.000 1.125 51 T HN 0.208 nan 8.240 nan 0.000 0.539 52 E N 0.247 120.427 120.200 -0.033 0.000 3.343 52 E HA -0.290 4.051 4.350 -0.015 0.000 0.281 52 E C 1.086 177.665 176.600 -0.035 0.000 0.914 52 E CA 1.363 57.744 56.400 -0.033 0.000 0.884 52 E CB -1.086 28.600 29.700 -0.023 0.000 1.445 52 E HN 0.591 nan 8.360 nan 0.000 0.468 53 K N -0.563 119.812 120.400 -0.041 0.000 2.147 53 K HA 0.116 4.427 4.320 -0.015 0.000 0.205 53 K C 0.526 177.100 176.600 -0.043 0.000 1.049 53 K CA 1.220 57.484 56.287 -0.039 0.000 0.936 53 K CB 0.260 32.734 32.500 -0.043 0.000 0.722 53 K HN 0.302 nan 8.250 nan 0.000 0.446 54 A N -0.667 122.116 122.820 -0.061 0.000 2.583 54 A HA 0.415 4.726 4.320 -0.015 0.000 0.289 54 A C -0.862 176.668 177.584 -0.090 0.000 1.151 54 A CA -0.738 51.257 52.037 -0.070 0.000 0.695 54 A CB 1.013 19.959 19.000 -0.090 0.000 1.290 54 A HN 0.022 nan 8.150 nan 0.000 0.419 55 D N -0.721 119.614 120.400 -0.108 0.000 2.469 55 D HA 0.414 5.045 4.640 -0.015 0.000 0.240 55 D C 0.427 176.604 176.300 -0.205 0.000 1.087 55 D CA 1.242 55.172 54.000 -0.116 0.000 0.876 55 D CB 1.155 41.919 40.800 -0.059 0.000 1.160 55 D HN 0.786 nan 8.370 nan 0.000 0.497 56 A N 0.715 123.318 122.820 -0.361 0.000 2.572 56 A HA 0.661 4.972 4.320 -0.015 0.000 0.295 56 A C -1.472 175.506 177.584 -1.010 0.000 1.072 56 A CA -0.629 51.017 52.037 -0.651 0.000 0.691 56 A CB 2.618 21.137 19.000 -0.802 0.000 1.291 56 A HN -0.048 nan 8.150 nan 0.000 0.404 57 V N 0.442 119.865 119.914 -0.818 0.000 3.098 57 V HA 0.701 4.812 4.120 -0.015 0.000 0.294 57 V C -0.592 175.353 176.094 -0.248 0.000 1.351 57 V CA 0.369 62.319 62.300 -0.584 0.000 0.999 57 V CB 2.363 33.997 31.823 -0.316 0.000 1.104 57 V HN 1.724 nan 8.190 nan 0.000 0.438 58 T N 6.613 121.156 114.554 -0.018 0.000 2.749 58 T HA 0.734 5.075 4.350 -0.015 0.000 0.287 58 T C -0.627 174.093 174.700 0.034 0.000 0.970 58 T CA -0.270 61.896 62.100 0.110 0.000 0.980 58 T CB 0.295 69.338 68.868 0.292 0.000 0.924 58 T HN 0.595 nan 8.240 nan 0.000 0.456 59 L N 3.726 124.948 121.223 -0.002 0.000 2.304 59 L HA 0.642 4.973 4.340 -0.015 0.000 0.268 59 L C 0.253 177.023 176.870 -0.167 0.000 1.010 59 L CA -1.406 53.389 54.840 -0.075 0.000 0.813 59 L CB 1.587 43.624 42.059 -0.037 0.000 1.315 59 L HN 0.732 nan 8.230 nan 0.000 0.445 60 D N -0.159 120.097 120.400 -0.239 0.000 2.326 60 D HA 0.153 4.784 4.640 -0.015 0.000 0.251 60 D C 0.977 177.338 176.300 0.102 0.000 1.023 60 D CA -0.308 53.569 54.000 -0.206 0.000 0.966 60 D CB 1.507 42.179 40.800 -0.214 0.000 1.156 60 D HN 0.583 nan 8.370 nan 0.000 0.494 61 G N 0.406 109.333 108.800 0.212 0.000 2.556 61 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.220 61 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.220 61 G C 1.379 176.495 174.900 0.361 0.000 1.156 61 G CA 1.381 46.616 45.100 0.226 0.000 0.766 61 G HN 0.650 nan 8.290 nan 0.000 0.583 62 G N 0.401 109.414 108.800 0.355 0.000 2.418 62 G HA2 -0.089 3.862 3.960 -0.015 0.000 0.217 62 G HA3 -0.089 3.862 3.960 -0.015 0.000 0.217 62 G C 1.804 176.879 174.900 0.292 0.000 1.158 62 G CA 0.729 46.019 45.100 0.317 0.000 0.771 62 G HN 0.442 nan 8.290 nan 0.000 0.545 63 L N 0.124 121.468 121.223 0.202 0.000 2.240 63 L HA 0.040 4.371 4.340 -0.015 0.000 0.211 63 L C 2.874 179.829 176.870 0.143 0.000 1.106 63 L CA -0.020 54.915 54.840 0.158 0.000 0.793 63 L CB -0.096 42.019 42.059 0.092 0.000 0.927 63 L HN 0.068 nan 8.230 nan 0.000 0.446 64 V N -0.730 119.278 119.914 0.156 0.000 2.490 64 V HA -0.330 3.781 4.120 -0.015 0.000 0.250 64 V C 2.178 178.372 176.094 0.166 0.000 1.061 64 V CA 1.788 64.162 62.300 0.124 0.000 1.064 64 V CB -0.513 31.398 31.823 0.147 0.000 0.670 64 V HN 0.462 nan 8.190 nan 0.000 0.461 65 Y N 1.166 121.550 120.300 0.140 0.000 2.163 65 Y HA -0.179 4.362 4.550 -0.016 0.000 0.288 65 Y C 2.319 178.301 175.900 0.137 0.000 1.136 65 Y CA 1.918 60.107 58.100 0.149 0.000 1.147 65 Y CB -0.234 38.337 38.460 0.185 0.000 0.987 65 Y HN 0.314 nan 8.280 nan 0.000 0.509 66 D N -0.168 120.264 120.400 0.053 0.000 2.277 66 D HA -0.028 4.603 4.640 -0.015 0.000 0.208 66 D C 2.098 178.446 176.300 0.080 0.000 0.962 66 D CA 1.048 55.059 54.000 0.019 0.000 0.865 66 D CB -0.155 40.757 40.800 0.187 0.000 0.939 66 D HN 0.483 nan 8.370 nan 0.000 0.510 67 A N 0.608 123.455 122.820 0.044 0.000 1.968 67 A HA 0.075 4.386 4.320 -0.015 0.000 0.217 67 A C 2.245 179.858 177.584 0.048 0.000 1.169 67 A CA 1.518 53.565 52.037 0.017 0.000 0.638 67 A CB -0.490 18.488 19.000 -0.038 0.000 0.812 67 A HN 0.269 nan 8.150 nan 0.000 0.446 68 G N -0.806 107.984 108.800 -0.016 0.000 2.777 68 G HA2 0.290 4.241 3.960 -0.015 0.000 0.211 68 G HA3 0.290 4.241 3.960 -0.015 0.000 0.211 68 G C 0.651 175.508 174.900 -0.072 0.000 1.149 68 G CA -0.284 44.794 45.100 -0.036 0.000 0.785 68 G HN 0.387 nan 8.290 nan 0.000 0.536 69 L N 0.268 121.418 121.223 -0.121 0.000 2.482 69 L HA 0.042 4.373 4.340 -0.015 0.000 0.273 69 L C 1.709 178.525 176.870 -0.090 0.000 1.228 69 L CA -0.173 54.581 54.840 -0.143 0.000 0.827 69 L CB 0.477 42.438 42.059 -0.164 0.000 1.099 69 L HN 0.113 nan 8.230 nan 0.000 0.494 70 D N 0.511 120.849 120.400 -0.103 0.000 2.332 70 D HA -0.156 4.476 4.640 -0.015 0.000 0.209 70 D C -0.969 175.228 176.300 -0.171 0.000 0.988 70 D CA 1.379 55.313 54.000 -0.110 0.000 0.912 70 D CB -0.022 40.726 40.800 -0.088 0.000 0.899 70 D HN 0.404 nan 8.370 nan 0.000 0.477 71 P HA 0.033 nan 4.420 nan 0.000 0.218 71 P C 0.560 177.584 177.300 -0.459 0.000 1.147 71 P CA 0.714 63.530 63.100 -0.472 0.000 0.863 71 P CB 0.119 31.355 31.700 -0.772 0.000 0.812 72 Y N -0.231 120.037 120.300 -0.054 0.000 2.343 72 Y HA 0.231 4.772 4.550 -0.014 0.000 0.294 72 Y C 0.876 176.735 175.900 -0.069 0.000 1.122 72 Y CA -0.035 58.023 58.100 -0.070 0.000 1.173 72 Y CB -0.844 37.565 38.460 -0.085 0.000 1.077 72 Y HN -0.291 nan 8.280 nan 0.000 0.542 73 K N 0.983 121.428 120.400 0.074 0.000 3.278 73 K HA -0.189 4.122 4.320 -0.015 0.000 0.270 73 K C -0.756 175.849 176.600 0.007 0.000 0.955 73 K CA 0.078 56.374 56.287 0.015 0.000 0.723 73 K CB -1.805 30.685 32.500 -0.017 0.000 1.382 73 K HN 0.294 nan 8.250 nan 0.000 0.461 74 L N 0.490 121.720 121.223 0.011 0.000 2.454 74 L HA 0.474 4.805 4.340 -0.015 0.000 0.256 74 L C 0.816 177.659 176.870 -0.044 0.000 1.136 74 L CA -0.599 54.223 54.840 -0.029 0.000 0.804 74 L CB 0.887 42.914 42.059 -0.053 0.000 1.181 74 L HN 0.298 nan 8.230 nan 0.000 0.469 75 R N 0.414 120.873 120.500 -0.067 0.000 2.740 75 R HA 0.523 4.854 4.340 -0.015 0.000 0.273 75 R C -2.991 173.229 176.300 -0.133 0.000 0.998 75 R CA -1.923 54.125 56.100 -0.086 0.000 0.900 75 R CB 1.528 31.784 30.300 -0.074 0.000 1.223 75 R HN 0.222 nan 8.270 nan 0.000 0.466 76 P HA 0.074 nan 4.420 nan 0.000 0.271 76 P C -0.236 176.919 177.300 -0.241 0.000 1.226 76 P CA -0.199 62.717 63.100 -0.307 0.000 0.765 76 P CB 0.893 32.182 31.700 -0.686 0.000 0.835 77 I N 3.090 123.563 120.570 -0.163 0.000 3.339 77 I HA 0.235 4.396 4.170 -0.015 0.000 0.285 77 I C 0.998 177.031 176.117 -0.140 0.000 1.201 77 I CA 0.638 61.861 61.300 -0.129 0.000 1.434 77 I CB 0.045 38.024 38.000 -0.034 0.000 1.152 77 I HN 0.416 nan 8.210 nan 0.000 0.443 78 A N -0.042 122.747 122.820 -0.052 0.000 2.574 78 A HA 0.884 5.195 4.320 -0.015 0.000 0.297 78 A C -1.099 176.550 177.584 0.109 0.000 1.062 78 A CA -0.249 51.804 52.037 0.027 0.000 0.686 78 A CB 0.952 20.092 19.000 0.234 0.000 1.285 78 A HN 0.055 nan 8.150 nan 0.000 0.403 79 A N 1.176 124.092 122.820 0.159 0.000 2.340 79 A HA 0.733 5.044 4.320 -0.015 0.000 0.331 79 A C -0.161 177.499 177.584 0.128 0.000 1.140 79 A CA -0.486 51.680 52.037 0.215 0.000 0.801 79 A CB 0.571 19.772 19.000 0.335 0.000 1.234 79 A HN 0.812 nan 8.150 nan 0.000 0.469 80 E N 0.173 120.404 120.200 0.052 0.000 2.349 80 E HA 0.456 4.797 4.350 -0.015 0.000 0.265 80 E C -0.860 175.454 176.600 -0.476 0.000 1.064 80 E CA -0.383 55.929 56.400 -0.147 0.000 0.886 80 E CB 1.419 31.067 29.700 -0.086 0.000 1.036 80 E HN 0.390 nan 8.360 nan 0.000 0.413 81 V N 2.831 122.444 119.914 -0.502 0.000 2.628 81 V HA 0.370 4.481 4.120 -0.015 0.000 0.306 81 V C -0.984 174.806 176.094 -0.506 0.000 1.045 81 V CA -0.709 61.301 62.300 -0.484 0.000 0.905 81 V CB 0.584 32.267 31.823 -0.233 0.000 0.997 81 V HN 0.536 nan 8.190 nan 0.000 0.436 82 Y N 1.044 121.273 120.300 -0.118 0.000 2.773 82 Y HA 0.932 5.475 4.550 -0.012 0.000 0.323 82 Y C 1.032 176.863 175.900 -0.116 0.000 1.183 82 Y CA -0.217 57.809 58.100 -0.122 0.000 1.144 82 Y CB 1.257 39.656 38.460 -0.101 0.000 1.340 82 Y HN 0.902 nan 8.280 nan 0.000 0.531 83 G N 0.009 108.861 108.800 0.087 0.000 3.138 83 G HA2 0.089 4.040 3.960 -0.015 0.000 0.247 83 G HA3 0.089 4.040 3.960 -0.015 0.000 0.247 83 G C -0.066 174.821 174.900 -0.022 0.000 1.642 83 G CA 0.231 45.329 45.100 -0.003 0.000 1.087 83 G HN 1.303 nan 8.290 nan 0.000 0.558 84 T N -1.305 113.229 114.554 -0.034 0.000 2.800 84 T HA 0.422 4.764 4.350 -0.015 0.000 0.327 84 T C 0.771 175.450 174.700 -0.036 0.000 1.838 84 T CA 0.932 63.011 62.100 -0.034 0.000 1.024 84 T CB 0.579 69.429 68.868 -0.031 0.000 1.755 84 T HN 0.743 nan 8.240 nan 0.000 0.507 85 E N 0.804 120.986 120.200 -0.030 0.000 2.200 85 E HA -0.290 4.051 4.350 -0.015 0.000 0.211 85 E C 1.374 177.958 176.600 -0.027 0.000 1.048 85 E CA 2.115 58.500 56.400 -0.026 0.000 0.851 85 E CB -0.089 29.599 29.700 -0.020 0.000 0.747 85 E HN 0.443 nan 8.360 nan 0.000 0.462 86 N N 0.316 118.999 118.700 -0.028 0.000 2.336 86 N HA -0.072 4.659 4.740 -0.015 0.000 0.177 86 N C 0.599 176.086 175.510 -0.037 0.000 1.018 86 N CA 0.756 53.789 53.050 -0.029 0.000 0.878 86 N CB 0.209 38.681 38.487 -0.027 0.000 0.997 86 N HN 0.351 nan 8.380 nan 0.000 0.433 87 Q N 0.553 120.326 119.800 -0.044 0.000 2.849 87 Q HA 0.489 4.820 4.340 -0.015 0.000 0.289 87 Q C -2.931 173.030 176.000 -0.065 0.000 1.012 87 Q CA -1.804 53.965 55.803 -0.056 0.000 0.899 87 Q CB 1.321 30.022 28.738 -0.061 0.000 1.235 87 Q HN -0.096 nan 8.270 nan 0.000 0.457 88 P HA 0.074 nan 4.420 nan 0.000 0.276 88 P C -0.759 176.469 177.300 -0.121 0.000 1.230 88 P CA 0.018 63.067 63.100 -0.084 0.000 0.776 88 P CB 0.894 32.547 31.700 -0.079 0.000 0.888 89 Q N 0.732 120.451 119.800 -0.134 0.000 2.372 89 Q HA 0.369 4.701 4.340 -0.015 0.000 0.273 89 Q C 0.173 176.019 176.000 -0.257 0.000 1.078 89 Q CA -0.356 55.327 55.803 -0.200 0.000 0.806 89 Q CB 2.251 30.902 28.738 -0.145 0.000 1.332 89 Q HN 0.472 nan 8.270 nan 0.000 0.435 90 T N -2.085 112.257 114.554 -0.353 0.000 3.040 90 T HA 0.205 4.546 4.350 -0.015 0.000 0.266 90 T C -0.193 174.375 174.700 -0.220 0.000 1.005 90 T CA 0.148 62.063 62.100 -0.308 0.000 0.906 90 T CB -0.006 68.698 68.868 -0.272 0.000 1.082 90 T HN 0.792 nan 8.240 nan 0.000 0.531 91 H N -0.898 118.044 119.070 -0.214 0.000 2.951 91 H HA 0.569 5.115 4.556 -0.016 0.000 0.292 91 H C -1.602 173.566 175.328 -0.268 0.000 1.412 91 H CA -1.989 53.877 56.048 -0.303 0.000 1.206 91 H CB 0.075 29.550 29.762 -0.478 0.000 1.862 91 H HN 0.212 nan 8.280 nan 0.000 0.502 92 Y N -1.095 119.144 120.300 -0.101 0.000 2.677 92 Y HA 0.755 5.294 4.550 -0.017 0.000 0.334 92 Y C -1.893 173.807 175.900 -0.334 0.000 1.154 92 Y CA -1.736 56.246 58.100 -0.197 0.000 1.070 92 Y CB 1.033 39.405 38.460 -0.148 0.000 1.294 92 Y HN 0.641 nan 8.280 nan 0.000 0.475 93 Y N 1.109 121.543 120.300 0.223 0.000 2.352 93 Y HA 0.731 5.272 4.550 -0.015 0.000 0.339 93 Y C 0.168 176.226 175.900 0.262 0.000 0.992 93 Y CA -1.000 57.154 58.100 0.089 0.000 1.100 93 Y CB 1.887 40.394 38.460 0.080 0.000 1.192 93 Y HN 0.913 nan 8.280 nan 0.000 0.458 94 A N 3.436 126.481 122.820 0.375 0.000 2.366 94 A HA 0.686 4.997 4.320 -0.015 0.000 0.272 94 A C -0.570 177.226 177.584 0.352 0.000 1.135 94 A CA -0.314 51.954 52.037 0.384 0.000 0.804 94 A CB 0.116 19.310 19.000 0.324 0.000 1.064 94 A HN 0.576 nan 8.150 nan 0.000 0.499 95 V N 0.668 120.761 119.914 0.299 0.000 3.126 95 V HA 0.824 4.935 4.120 -0.015 0.000 0.314 95 V C 0.193 176.412 176.094 0.208 0.000 1.138 95 V CA -0.307 62.146 62.300 0.255 0.000 1.034 95 V CB 2.150 34.103 31.823 0.216 0.000 1.075 95 V HN 1.255 nan 8.190 nan 0.000 0.442 96 A N 2.633 125.542 122.820 0.149 0.000 2.340 96 A HA 0.840 5.151 4.320 -0.015 0.000 0.297 96 A C -0.694 176.886 177.584 -0.007 0.000 1.195 96 A CA -0.431 51.624 52.037 0.029 0.000 0.769 96 A CB 0.306 19.369 19.000 0.105 0.000 1.163 96 A HN 0.700 nan 8.150 nan 0.000 0.472 97 I N 0.692 121.235 120.570 -0.046 0.000 2.783 97 I HA 0.878 5.039 4.170 -0.015 0.000 0.312 97 I C 0.410 176.544 176.117 0.029 0.000 0.988 97 I CA -0.833 60.482 61.300 0.025 0.000 1.182 97 I CB 1.879 39.924 38.000 0.075 0.000 1.368 97 I HN 0.674 nan 8.210 nan 0.000 0.511 98 A N 2.648 125.527 122.820 0.098 0.000 2.599 98 A HA 0.444 4.755 4.320 -0.015 0.000 0.294 98 A C -1.027 176.613 177.584 0.095 0.000 1.055 98 A CA -0.944 51.150 52.037 0.094 0.000 0.683 98 A CB 1.348 20.342 19.000 -0.011 0.000 1.278 98 A HN 0.620 nan 8.150 nan 0.000 0.412 99 K N 1.277 121.703 120.400 0.044 0.000 2.436 99 K HA 0.076 4.387 4.320 -0.015 0.000 0.275 99 K C 0.155 176.657 176.600 -0.163 0.000 0.999 99 K CA 0.007 56.210 56.287 -0.139 0.000 0.980 99 K CB 0.686 33.091 32.500 -0.159 0.000 0.919 99 K HN 0.690 nan 8.250 nan 0.000 0.484 100 K N 0.641 120.914 120.400 -0.212 0.000 2.350 100 K HA 0.127 4.438 4.320 -0.015 0.000 0.279 100 K C 0.717 177.233 176.600 -0.140 0.000 1.027 100 K CA 0.746 56.940 56.287 -0.155 0.000 0.969 100 K CB 0.494 32.914 32.500 -0.134 0.000 0.954 100 K HN 0.748 nan 8.250 nan 0.000 0.474 101 G N 2.128 110.859 108.800 -0.116 0.000 2.981 101 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.199 101 G HA3 -0.278 3.673 3.960 -0.015 0.000 0.199 101 G C 0.167 175.023 174.900 -0.074 0.000 1.586 101 G CA -0.058 44.992 45.100 -0.083 0.000 1.162 101 G HN 0.908 nan 8.290 nan 0.000 0.538 102 T N -0.531 113.977 114.554 -0.076 0.000 2.716 102 T HA 0.384 4.725 4.350 -0.015 0.000 0.335 102 T C 0.713 175.316 174.700 -0.163 0.000 1.081 102 T CA 1.395 63.473 62.100 -0.036 0.000 1.073 102 T CB 0.791 69.690 68.868 0.051 0.000 0.993 102 T HN 0.594 nan 8.240 nan 0.000 0.547 103 N N -1.099 117.532 118.700 -0.114 0.000 2.116 103 N HA 0.243 4.974 4.740 -0.015 0.000 0.230 103 N C -0.623 174.819 175.510 -0.114 0.000 1.326 103 N CA -0.503 52.461 53.050 -0.144 0.000 0.867 103 N CB 0.407 38.875 38.487 -0.033 0.000 1.174 103 N HN 0.680 nan 8.380 nan 0.000 0.506 104 F N 0.744 120.701 119.950 0.012 0.000 2.553 104 F HA 0.362 4.880 4.527 -0.015 0.000 0.356 104 F C 0.664 176.480 175.800 0.026 0.000 1.142 104 F CA -0.565 57.447 58.000 0.021 0.000 1.322 104 F CB 0.496 39.510 39.000 0.023 0.000 1.126 104 F HN -0.164 nan 8.300 nan 0.000 0.599 105 Q N 1.831 121.743 119.800 0.188 0.000 2.286 105 Q HA 0.374 4.705 4.340 -0.015 0.000 0.250 105 Q C 1.361 177.468 176.000 0.179 0.000 1.021 105 Q CA -0.881 54.987 55.803 0.109 0.000 0.930 105 Q CB 1.539 30.326 28.738 0.082 0.000 1.266 105 Q HN 0.934 nan 8.270 nan 0.000 0.491 106 L N 1.390 122.683 121.223 0.118 0.000 2.081 106 L HA -0.229 4.102 4.340 -0.015 0.000 0.212 106 L C 1.627 178.486 176.870 -0.017 0.000 1.080 106 L CA 1.529 56.421 54.840 0.086 0.000 0.754 106 L CB -0.206 41.886 42.059 0.055 0.000 0.893 106 L HN 0.680 nan 8.230 nan 0.000 0.433 107 N N -0.444 118.281 118.700 0.041 0.000 2.449 107 N HA -0.134 4.597 4.740 -0.015 0.000 0.191 107 N C 0.473 176.065 175.510 0.137 0.000 1.161 107 N CA 0.303 53.397 53.050 0.073 0.000 0.863 107 N CB 0.201 38.881 38.487 0.321 0.000 0.980 107 N HN 0.455 nan 8.380 nan 0.000 0.458 108 Q N 0.399 120.274 119.800 0.124 0.000 2.318 108 Q HA 0.383 4.714 4.340 -0.015 0.000 0.371 108 Q C 0.507 176.553 176.000 0.076 0.000 0.896 108 Q CA -0.125 55.754 55.803 0.127 0.000 1.134 108 Q CB 0.817 29.656 28.738 0.168 0.000 1.329 108 Q HN 0.219 nan 8.270 nan 0.000 0.413 109 L N -0.204 121.049 121.223 0.050 0.000 2.590 109 L HA 0.130 4.461 4.340 -0.015 0.000 0.227 109 L C 0.807 177.486 176.870 -0.319 0.000 1.099 109 L CA -0.051 54.796 54.840 0.011 0.000 0.872 109 L CB 0.391 42.633 42.059 0.305 0.000 1.088 109 L HN 0.333 nan 8.230 nan 0.000 0.479 110 Q N 1.213 120.671 119.800 -0.569 0.000 2.263 110 Q HA 0.196 4.527 4.340 -0.015 0.000 0.289 110 Q C 1.125 176.802 176.000 -0.537 0.000 1.061 110 Q CA 1.307 56.497 55.803 -1.022 0.000 0.927 110 Q CB 0.532 28.927 28.738 -0.572 0.000 1.154 110 Q HN 0.340 nan 8.270 nan 0.000 0.378 111 G N 2.904 111.400 108.800 -0.507 0.000 2.176 111 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.253 111 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.253 111 G C -0.055 174.775 174.900 -0.116 0.000 0.979 111 G CA 0.196 45.161 45.100 -0.224 0.000 0.641 111 G HN 0.547 nan 8.290 nan 0.000 0.530 112 L N -0.192 120.973 121.223 -0.096 0.000 2.488 112 L HA 0.540 4.871 4.340 -0.015 0.000 0.249 112 L C 0.842 177.758 176.870 0.077 0.000 1.151 112 L CA -0.770 54.023 54.840 -0.078 0.000 0.806 112 L CB 0.565 42.464 42.059 -0.268 0.000 1.261 112 L HN 0.026 nan 8.230 nan 0.000 0.484 113 K N 0.426 120.810 120.400 -0.026 0.000 2.156 113 K HA 0.395 4.706 4.320 -0.015 0.000 0.271 113 K C -0.732 175.786 176.600 -0.136 0.000 0.995 113 K CA -0.436 55.834 56.287 -0.028 0.000 0.890 113 K CB 1.674 34.155 32.500 -0.031 0.000 1.073 113 K HN 0.624 nan 8.250 nan 0.000 0.454 114 S N 0.467 116.025 115.700 -0.236 0.000 2.536 114 S HA 0.533 4.994 4.470 -0.015 0.000 0.298 114 S C -0.513 174.076 174.600 -0.017 0.000 1.083 114 S CA -0.893 57.131 58.200 -0.293 0.000 0.995 114 S CB 1.042 63.805 63.200 -0.728 0.000 1.058 114 S HN 0.605 nan 8.310 nan 0.000 0.488 115 c N 3.188 121.748 118.600 -0.067 0.000 2.379 115 c HA 0.671 5.232 4.570 -0.015 0.000 0.323 115 c C -0.151 173.987 174.090 0.080 0.000 1.262 115 c CA -0.516 55.838 56.329 0.041 0.000 1.581 115 c CB -0.334 42.099 42.510 -0.128 0.000 2.221 115 c HN 0.929 nan 8.230 nan 0.000 0.497 116 H N 0.890 120.010 119.070 0.083 0.000 2.690 116 H HA 0.241 4.789 4.556 -0.013 0.000 0.368 116 H C 0.804 176.136 175.328 0.007 0.000 1.150 116 H CA -0.181 55.954 56.048 0.145 0.000 1.174 116 H CB 2.078 31.981 29.762 0.236 0.000 1.684 116 H HN 0.706 nan 8.280 nan 0.000 0.538 117 T N 0.030 114.602 114.554 0.030 0.000 2.881 117 T HA 0.120 4.461 4.350 -0.015 0.000 0.270 117 T C 0.993 175.505 174.700 -0.314 0.000 1.068 117 T CA 0.686 62.636 62.100 -0.249 0.000 1.131 117 T CB 0.159 68.728 68.868 -0.499 0.000 0.871 117 T HN 0.815 nan 8.240 nan 0.000 0.479 118 G N -0.002 108.726 108.800 -0.119 0.000 2.376 118 G HA2 0.380 4.331 3.960 -0.015 0.000 0.302 118 G HA3 0.380 4.331 3.960 -0.015 0.000 0.302 118 G C -1.497 173.311 174.900 -0.154 0.000 1.586 118 G CA -0.909 44.117 45.100 -0.123 0.000 0.907 118 G HN 0.457 nan 8.290 nan 0.000 0.655 119 L N 1.516 122.558 121.223 -0.303 0.000 2.499 119 L HA 0.414 4.745 4.340 -0.015 0.000 0.273 119 L C 1.593 178.220 176.870 -0.406 0.000 1.195 119 L CA 1.938 56.381 54.840 -0.661 0.000 0.882 119 L CB 0.662 42.336 42.059 -0.642 0.000 1.133 119 L HN 2.143 nan 8.230 nan 0.000 0.483 120 G N 3.805 112.344 108.800 -0.437 0.000 2.284 120 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.247 120 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.247 120 G C 0.540 175.485 174.900 0.075 0.000 1.012 120 G CA -0.126 44.936 45.100 -0.064 0.000 0.618 120 G HN 0.590 nan 8.290 nan 0.000 0.521 121 R N 0.976 121.509 120.500 0.055 0.000 2.827 121 R HA 0.423 4.754 4.340 -0.015 0.000 0.269 121 R C 1.500 177.890 176.300 0.150 0.000 1.048 121 R CA 0.575 56.718 56.100 0.072 0.000 1.173 121 R CB 0.180 30.463 30.300 -0.029 0.000 1.070 121 R HN 0.241 nan 8.270 nan 0.000 0.498 122 S N 0.987 116.785 115.700 0.164 0.000 2.336 122 S HA -0.089 4.372 4.470 -0.015 0.000 0.216 122 S C 1.824 176.542 174.600 0.197 0.000 1.032 122 S CA 1.263 59.578 58.200 0.191 0.000 0.973 122 S CB -0.116 63.245 63.200 0.268 0.000 0.888 122 S HN 0.740 nan 8.310 nan 0.000 0.455 123 A N 0.819 123.805 122.820 0.277 0.000 2.014 123 A HA 0.191 4.502 4.320 -0.015 0.000 0.218 123 A C 2.060 179.778 177.584 0.222 0.000 1.163 123 A CA 1.508 53.732 52.037 0.312 0.000 0.652 123 A CB -0.824 18.476 19.000 0.499 0.000 0.808 123 A HN 0.523 nan 8.150 nan 0.000 0.449 124 G N -3.257 105.637 108.800 0.157 0.000 2.838 124 G HA2 0.109 4.060 3.960 -0.015 0.000 0.210 124 G HA3 0.109 4.060 3.960 -0.015 0.000 0.210 124 G C 1.106 176.181 174.900 0.291 0.000 1.153 124 G CA 0.688 45.898 45.100 0.184 0.000 0.778 124 G HN 0.593 nan 8.290 nan 0.000 0.539 125 W N 0.044 121.335 121.300 -0.015 0.000 4.977 125 W HA 0.083 4.759 4.660 0.027 0.000 0.185 125 W C 1.467 177.918 176.519 -0.113 0.000 1.003 125 W CA 0.211 57.530 57.345 -0.045 0.000 1.997 125 W CB -0.233 29.204 29.460 -0.037 0.000 0.712 125 W HN 0.224 nan 8.180 nan 0.000 1.014 126 N N 1.118 119.852 118.700 0.057 0.000 2.142 126 N HA -0.157 4.574 4.740 -0.015 0.000 0.186 126 N C 1.656 177.044 175.510 -0.204 0.000 1.023 126 N CA 1.645 54.637 53.050 -0.096 0.000 0.852 126 N CB -0.056 38.438 38.487 0.012 0.000 0.998 126 N HN -0.068 nan 8.380 nan 0.000 0.424 127 I N 1.415 121.897 120.570 -0.146 0.000 2.233 127 I HA -0.090 4.071 4.170 -0.015 0.000 0.243 127 I C -0.666 175.337 176.117 -0.190 0.000 1.093 127 I CA 1.225 62.433 61.300 -0.153 0.000 1.380 127 I CB -2.124 35.855 38.000 -0.035 0.000 1.067 127 I HN 0.091 nan 8.210 nan 0.000 0.413 128 P HA -0.074 nan 4.420 nan 0.000 0.227 128 P C 1.642 178.645 177.300 -0.496 0.000 1.161 128 P CA 1.168 64.028 63.100 -0.399 0.000 0.788 128 P CB 0.059 31.301 31.700 -0.762 0.000 0.822 129 M N -0.975 118.278 119.600 -0.577 0.000 2.501 129 M HA 0.180 4.651 4.480 -0.015 0.000 0.261 129 M C 2.198 178.235 176.300 -0.438 0.000 1.129 129 M CA 0.740 55.657 55.300 -0.639 0.000 1.126 129 M CB -1.878 30.120 32.600 -1.003 0.000 1.359 129 M HN -0.060 nan 8.290 nan 0.000 0.471 130 G N 0.410 109.010 108.800 -0.334 0.000 2.394 130 G HA2 -0.072 3.879 3.960 -0.015 0.000 0.214 130 G HA3 -0.072 3.879 3.960 -0.015 0.000 0.214 130 G C 1.659 176.473 174.900 -0.144 0.000 1.176 130 G CA 0.230 45.206 45.100 -0.208 0.000 0.786 130 G HN 0.370 nan 8.290 nan 0.000 0.533 131 L N -0.005 121.130 121.223 -0.145 0.000 2.056 131 L HA 0.119 4.450 4.340 -0.015 0.000 0.207 131 L C 2.251 179.102 176.870 -0.032 0.000 1.078 131 L CA 0.493 55.291 54.840 -0.070 0.000 0.749 131 L CB -0.268 41.761 42.059 -0.051 0.000 0.901 131 L HN 0.135 nan 8.230 nan 0.000 0.433 132 L N -0.040 121.102 121.223 -0.136 0.000 2.682 132 L HA -0.010 4.322 4.340 -0.015 0.000 0.240 132 L C 2.189 179.038 176.870 -0.036 0.000 1.178 132 L CA -0.318 54.435 54.840 -0.146 0.000 0.970 132 L CB -0.362 41.432 42.059 -0.442 0.000 1.179 132 L HN 0.180 nan 8.230 nan 0.000 0.435 133 R N 2.100 122.590 120.500 -0.016 0.000 2.096 133 R HA -0.149 4.182 4.340 -0.015 0.000 0.240 133 R C -0.675 175.669 176.300 0.074 0.000 1.139 133 R CA 1.920 58.028 56.100 0.013 0.000 0.952 133 R CB -1.566 28.760 30.300 0.043 0.000 0.854 133 R HN 0.128 nan 8.270 nan 0.000 0.436 134 P HA -0.117 nan 4.420 nan 0.000 0.222 134 P C 0.064 177.243 177.300 -0.200 0.000 1.142 134 P CA 1.219 64.247 63.100 -0.120 0.000 0.788 134 P CB -0.059 31.462 31.700 -0.298 0.000 0.767 135 F N -3.052 116.853 119.950 -0.076 0.000 2.682 135 F HA 0.249 4.766 4.527 -0.015 0.000 0.308 135 F C 1.710 177.487 175.800 -0.039 0.000 1.093 135 F CA -0.063 57.929 58.000 -0.013 0.000 1.244 135 F CB -0.723 38.308 39.000 0.050 0.000 1.052 135 F HN -0.184 nan 8.300 nan 0.000 0.573 136 L N -0.525 120.730 121.223 0.053 0.000 2.307 136 L HA 0.030 4.361 4.340 -0.015 0.000 0.211 136 L C 0.091 177.035 176.870 0.123 0.000 1.099 136 L CA 0.408 55.242 54.840 -0.010 0.000 0.816 136 L CB -0.234 41.752 42.059 -0.120 0.000 0.952 136 L HN 0.023 nan 8.230 nan 0.000 0.455 137 D N -0.421 120.058 120.400 0.131 0.000 2.828 137 D HA -0.214 4.417 4.640 -0.015 0.000 0.241 137 D C -0.983 175.443 176.300 0.210 0.000 1.142 137 D CA 0.698 54.776 54.000 0.129 0.000 0.755 137 D CB -0.984 39.884 40.800 0.114 0.000 1.014 137 D HN 0.335 nan 8.370 nan 0.000 0.420 138 W N 1.106 122.394 121.300 -0.020 0.000 2.715 138 W HA 0.404 5.057 4.660 -0.012 0.000 0.331 138 W C 1.117 177.626 176.519 -0.017 0.000 1.031 138 W CA -0.559 56.776 57.345 -0.018 0.000 1.237 138 W CB 0.850 30.286 29.460 -0.041 0.000 1.378 138 W HN -0.098 nan 8.180 nan 0.000 0.454 139 T N 3.153 117.509 114.554 -0.331 0.000 2.580 139 T HA 0.206 4.547 4.350 -0.015 0.000 0.265 139 T C 0.676 174.951 174.700 -0.708 0.000 1.063 139 T CA 2.384 64.240 62.100 -0.406 0.000 1.170 139 T CB -0.712 67.998 68.868 -0.263 0.000 0.863 139 T HN 0.845 nan 8.240 nan 0.000 0.418 140 G N -0.752 107.302 108.800 -1.243 0.000 2.337 140 G HA2 0.310 4.262 3.960 -0.015 0.000 0.298 140 G HA3 0.310 4.262 3.960 -0.015 0.000 0.298 140 G C -2.599 171.787 174.900 -0.857 0.000 1.335 140 G CA -0.494 43.856 45.100 -1.249 0.000 0.875 140 G HN -0.076 nan 8.290 nan 0.000 0.579 141 P HA -0.243 nan 4.420 nan 0.000 0.235 141 P C -0.731 176.611 177.300 0.070 0.000 1.116 141 P CA 3.333 66.422 63.100 -0.019 0.000 0.991 141 P CB -0.526 31.155 31.700 -0.032 0.000 0.764 142 P HA -0.131 nan 4.420 nan 0.000 0.217 142 P C 0.556 177.921 177.300 0.108 0.000 1.150 142 P CA 1.138 64.261 63.100 0.038 0.000 0.832 142 P CB -0.202 31.492 31.700 -0.008 0.000 0.787 143 E N 1.942 122.216 120.200 0.124 0.000 2.316 143 E HA 0.134 4.475 4.350 -0.015 0.000 0.275 143 E C -2.001 174.906 176.600 0.512 0.000 1.029 143 E CA -2.490 54.071 56.400 0.269 0.000 0.871 143 E CB 0.661 30.500 29.700 0.231 0.000 1.022 143 E HN 0.098 nan 8.360 nan 0.000 0.418 144 P HA -0.079 nan 4.420 nan 0.000 0.264 144 P C 1.037 178.415 177.300 0.131 0.000 1.229 144 P CA 0.205 63.466 63.100 0.269 0.000 0.780 144 P CB 0.649 32.503 31.700 0.257 0.000 0.808 145 L N 3.920 125.092 121.223 -0.085 0.000 2.103 145 L HA -0.269 4.062 4.340 -0.015 0.000 0.215 145 L C 2.104 178.734 176.870 -0.400 0.000 1.080 145 L CA 1.986 56.368 54.840 -0.762 0.000 0.764 145 L CB -0.347 41.268 42.059 -0.740 0.000 0.890 145 L HN 0.427 nan 8.230 nan 0.000 0.435 146 Q N -0.689 118.986 119.800 -0.208 0.000 2.368 146 Q HA -0.272 4.059 4.340 -0.015 0.000 0.210 146 Q C 1.922 177.609 176.000 -0.521 0.000 0.982 146 Q CA 1.446 57.015 55.803 -0.389 0.000 0.884 146 Q CB -0.045 28.250 28.738 -0.739 0.000 0.933 146 Q HN 0.502 nan 8.270 nan 0.000 0.460 147 K N -0.028 120.287 120.400 -0.142 0.000 2.242 147 K HA 0.091 4.402 4.320 -0.015 0.000 0.200 147 K C 1.951 178.600 176.600 0.082 0.000 1.050 147 K CA 0.617 57.000 56.287 0.160 0.000 0.981 147 K CB 0.117 32.814 32.500 0.329 0.000 0.795 147 K HN 0.128 nan 8.250 nan 0.000 0.477 148 A N 0.633 123.436 122.820 -0.028 0.000 1.898 148 A HA -0.090 4.221 4.320 -0.015 0.000 0.216 148 A C 2.080 179.633 177.584 -0.051 0.000 1.181 148 A CA 1.477 53.490 52.037 -0.040 0.000 0.620 148 A CB -0.534 18.313 19.000 -0.256 0.000 0.819 148 A HN 0.120 nan 8.150 nan 0.000 0.442 149 V N -0.130 119.713 119.914 -0.118 0.000 2.453 149 V HA -0.167 3.944 4.120 -0.015 0.000 0.247 149 V C 2.952 179.136 176.094 0.150 0.000 1.048 149 V CA 1.590 63.882 62.300 -0.014 0.000 1.049 149 V CB -1.265 30.558 31.823 0.001 0.000 0.672 149 V HN 0.580 nan 8.190 nan 0.000 0.457 150 A N -0.303 122.582 122.820 0.107 0.000 2.076 150 A HA -0.222 4.089 4.320 -0.015 0.000 0.220 150 A C 2.265 179.944 177.584 0.159 0.000 1.160 150 A CA 1.928 54.063 52.037 0.163 0.000 0.653 150 A CB -0.340 18.786 19.000 0.210 0.000 0.801 150 A HN 0.554 nan 8.150 nan 0.000 0.455 151 K N -2.500 117.979 120.400 0.132 0.000 2.334 151 K HA 0.228 4.540 4.320 -0.015 0.000 0.195 151 K C 1.395 178.040 176.600 0.074 0.000 1.045 151 K CA 0.321 56.670 56.287 0.103 0.000 1.004 151 K CB -0.019 32.544 32.500 0.103 0.000 0.837 151 K HN 0.496 nan 8.250 nan 0.000 0.510 152 F N 0.453 120.337 119.950 -0.110 0.000 2.118 152 F HA 0.127 4.644 4.527 -0.015 0.000 0.293 152 F C 0.174 175.794 175.800 -0.300 0.000 1.102 152 F CA 0.634 58.470 58.000 -0.273 0.000 1.247 152 F CB 0.314 39.022 39.000 -0.488 0.000 1.017 152 F HN -0.252 nan 8.300 nan 0.000 0.475 153 F N 0.714 120.737 119.950 0.122 0.000 2.379 153 F HA 0.214 4.731 4.527 -0.016 0.000 0.332 153 F C 1.737 177.536 175.800 -0.001 0.000 1.096 153 F CA -0.211 57.804 58.000 0.025 0.000 1.105 153 F CB 1.016 40.117 39.000 0.167 0.000 1.189 153 F HN -0.028 nan 8.300 nan 0.000 0.515 154 S N 1.735 117.531 115.700 0.159 0.000 2.345 154 S HA 0.267 4.728 4.470 -0.015 0.000 0.220 154 S C 0.630 175.300 174.600 0.117 0.000 1.031 154 S CA 0.694 58.946 58.200 0.086 0.000 0.996 154 S CB -0.262 62.959 63.200 0.036 0.000 0.882 154 S HN 0.820 nan 8.310 nan 0.000 0.445 155 A N -0.669 122.229 122.820 0.130 0.000 2.606 155 A HA 0.802 5.113 4.320 -0.015 0.000 0.293 155 A C -0.524 177.113 177.584 0.088 0.000 1.082 155 A CA -0.538 51.562 52.037 0.106 0.000 0.685 155 A CB 1.477 20.518 19.000 0.068 0.000 1.284 155 A HN 0.424 nan 8.150 nan 0.000 0.408 156 S N -1.423 114.321 115.700 0.074 0.000 2.757 156 S HA 0.668 5.129 4.470 -0.015 0.000 0.285 156 S C -1.422 173.219 174.600 0.069 0.000 1.196 156 S CA -0.147 58.081 58.200 0.046 0.000 0.856 156 S CB 1.240 64.443 63.200 0.004 0.000 1.212 156 S HN 1.879 nan 8.310 nan 0.000 0.516 157 c N 2.227 120.882 118.600 0.092 0.000 2.478 157 c HA 0.763 5.324 4.570 -0.015 0.000 0.334 157 c C -1.467 172.676 174.090 0.090 0.000 1.106 157 c CA -0.138 56.258 56.329 0.112 0.000 1.363 157 c CB -0.796 41.833 42.510 0.198 0.000 1.941 157 c HN 0.594 nan 8.230 nan 0.000 0.436 158 V N 7.974 127.889 119.914 0.002 0.000 2.320 158 V HA 0.349 4.460 4.120 -0.015 0.000 0.268 158 V C -2.210 173.846 176.094 -0.064 0.000 1.021 158 V CA -1.292 60.960 62.300 -0.081 0.000 0.813 158 V CB 1.075 32.725 31.823 -0.289 0.000 1.054 158 V HN 0.710 nan 8.190 nan 0.000 0.444 159 P HA 0.120 nan 4.420 nan 0.000 0.264 159 P C 0.672 177.982 177.300 0.017 0.000 1.179 159 P CA 0.457 63.618 63.100 0.102 0.000 0.763 159 P CB 0.329 32.242 31.700 0.354 0.000 0.806 160 c N -0.136 118.464 118.600 -0.000 0.000 5.630 160 c HA -0.136 4.425 4.570 -0.015 0.000 0.238 160 c C 0.874 174.907 174.090 -0.095 0.000 1.548 160 c CA -0.283 56.019 56.329 -0.046 0.000 1.383 160 c CB -2.612 39.872 42.510 -0.043 0.000 2.325 160 c HN 0.403 nan 8.230 nan 0.000 0.594 161 V N 2.437 122.276 119.914 -0.125 0.000 2.775 161 V HA 0.284 4.396 4.120 -0.015 0.000 0.299 161 V C 0.639 176.725 176.094 -0.013 0.000 1.062 161 V CA 0.381 62.607 62.300 -0.124 0.000 1.063 161 V CB 0.914 32.620 31.823 -0.194 0.000 0.994 161 V HN 0.393 nan 8.190 nan 0.000 0.483 162 D N 3.259 123.696 120.400 0.061 0.000 2.368 162 D HA 0.043 4.674 4.640 -0.015 0.000 0.268 162 D C 1.222 177.573 176.300 0.085 0.000 1.298 162 D CA 0.788 54.837 54.000 0.081 0.000 0.938 162 D CB 1.521 42.385 40.800 0.106 0.000 1.101 162 D HN 0.697 nan 8.370 nan 0.000 0.509 163 G N 4.676 113.498 108.800 0.037 0.000 2.446 163 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.217 163 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.217 163 G C 1.323 176.234 174.900 0.018 0.000 1.168 163 G CA 0.684 45.802 45.100 0.030 0.000 0.771 163 G HN 0.571 nan 8.290 nan 0.000 0.551 164 K N 0.767 121.164 120.400 -0.006 0.000 2.444 164 K HA 0.182 4.493 4.320 -0.015 0.000 0.193 164 K C 1.603 178.160 176.600 -0.071 0.000 1.024 164 K CA 0.951 57.221 56.287 -0.027 0.000 1.077 164 K CB 0.545 33.029 32.500 -0.028 0.000 0.833 164 K HN 0.488 nan 8.250 nan 0.000 0.517 165 E N 0.176 120.313 120.200 -0.104 0.000 2.162 165 E HA 0.027 4.368 4.350 -0.015 0.000 0.193 165 E C -0.404 175.918 176.600 -0.465 0.000 0.953 165 E CA 0.197 56.413 56.400 -0.308 0.000 0.849 165 E CB 0.405 29.891 29.700 -0.358 0.000 0.810 165 E HN 0.343 nan 8.360 nan 0.000 0.470 166 Y N 0.717 121.021 120.300 0.008 0.000 2.562 166 Y HA 0.271 4.806 4.550 -0.024 0.000 0.363 166 Y C -1.965 173.945 175.900 0.017 0.000 0.991 166 Y CA -2.026 56.085 58.100 0.018 0.000 1.121 166 Y CB 1.224 39.695 38.460 0.019 0.000 1.159 166 Y HN 0.127 nan 8.280 nan 0.000 0.651 167 P HA -0.304 nan 4.420 nan 0.000 0.217 167 P C 1.150 178.504 177.300 0.089 0.000 1.162 167 P CA 2.074 65.221 63.100 0.079 0.000 0.901 167 P CB 0.299 32.028 31.700 0.048 0.000 0.793 168 N N 0.330 119.092 118.700 0.104 0.000 2.573 168 N HA -0.107 4.624 4.740 -0.015 0.000 0.187 168 N C 1.704 177.276 175.510 0.103 0.000 1.107 168 N CA 0.764 53.873 53.050 0.098 0.000 0.918 168 N CB -1.149 37.401 38.487 0.105 0.000 0.966 168 N HN 0.284 nan 8.380 nan 0.000 0.448 169 L N -0.638 120.649 121.223 0.107 0.000 2.418 169 L HA 0.089 4.421 4.340 -0.015 0.000 0.218 169 L C 1.148 178.041 176.870 0.038 0.000 1.125 169 L CA 0.263 55.142 54.840 0.065 0.000 0.835 169 L CB 0.060 42.136 42.059 0.028 0.000 0.953 169 L HN 0.224 nan 8.230 nan 0.000 0.454 170 c N -1.329 117.303 118.600 0.054 0.000 3.183 170 c HA 0.061 4.622 4.570 -0.015 0.000 0.285 170 c C 2.386 176.506 174.090 0.050 0.000 1.313 170 c CA -0.428 55.928 56.329 0.043 0.000 1.711 170 c CB 0.142 42.672 42.510 0.034 0.000 2.135 170 c HN 0.485 nan 8.230 nan 0.000 0.651 171 Q N 0.930 120.764 119.800 0.057 0.000 2.077 171 Q HA -0.154 4.177 4.340 -0.015 0.000 0.206 171 Q C 1.667 177.702 176.000 0.059 0.000 0.989 171 Q CA 1.607 57.441 55.803 0.053 0.000 0.853 171 Q CB -0.029 28.743 28.738 0.057 0.000 0.907 171 Q HN 0.660 nan 8.270 nan 0.000 0.418 172 L N -0.009 121.263 121.223 0.080 0.000 2.554 172 L HA 0.039 4.370 4.340 -0.015 0.000 0.226 172 L C 1.009 177.986 176.870 0.177 0.000 1.137 172 L CA -0.643 54.267 54.840 0.117 0.000 0.863 172 L CB -0.053 42.076 42.059 0.116 0.000 0.985 172 L HN 0.235 nan 8.230 nan 0.000 0.451 173 c N 0.338 119.013 118.600 0.124 0.000 2.758 173 c HA 0.258 4.819 4.570 -0.015 0.000 0.371 173 c C 1.723 175.753 174.090 -0.101 0.000 1.342 173 c CA 0.239 56.620 56.329 0.086 0.000 2.257 173 c CB 0.766 43.309 42.510 0.054 0.000 2.621 173 c HN 0.560 nan 8.230 nan 0.000 0.730 174 A N 0.390 123.013 122.820 -0.329 0.000 2.508 174 A HA 0.475 4.786 4.320 -0.015 0.000 0.250 174 A C 1.004 178.449 177.584 -0.232 0.000 1.208 174 A CA 0.550 52.359 52.037 -0.380 0.000 0.960 174 A CB -0.497 18.037 19.000 -0.776 0.000 1.099 174 A HN 1.094 nan 8.150 nan 0.000 0.542 175 G N 0.922 109.625 108.800 -0.161 0.000 2.484 175 G HA2 0.374 4.325 3.960 -0.015 0.000 0.235 175 G HA3 0.374 4.325 3.960 -0.015 0.000 0.235 175 G C 0.435 175.285 174.900 -0.083 0.000 1.282 175 G CA 0.843 45.880 45.100 -0.105 0.000 0.857 175 G HN 0.614 nan 8.290 nan 0.000 0.571 176 T N -0.725 113.788 114.554 -0.069 0.000 2.936 176 T HA 0.716 5.057 4.350 -0.015 0.000 0.282 176 T C 1.339 176.013 174.700 -0.042 0.000 1.003 176 T CA 0.542 62.611 62.100 -0.053 0.000 1.005 176 T CB 1.292 70.131 68.868 -0.047 0.000 1.097 176 T HN 2.186 nan 8.240 nan 0.000 0.532 177 G N 1.807 110.586 108.800 -0.034 0.000 2.652 177 G HA2 -0.351 3.601 3.960 -0.015 0.000 0.318 177 G HA3 -0.351 3.601 3.960 -0.015 0.000 0.318 177 G C 0.730 175.612 174.900 -0.030 0.000 1.295 177 G CA 0.666 45.748 45.100 -0.029 0.000 0.999 177 G HN 1.263 nan 8.290 nan 0.000 0.548 178 E N 1.730 121.911 120.200 -0.030 0.000 2.485 178 E HA 0.048 4.389 4.350 -0.015 0.000 0.194 178 E C 1.203 177.780 176.600 -0.039 0.000 1.098 178 E CA 0.851 57.233 56.400 -0.031 0.000 0.878 178 E CB -0.218 29.465 29.700 -0.029 0.000 0.939 178 E HN 0.450 nan 8.360 nan 0.000 0.503 179 N N 1.110 119.784 118.700 -0.044 0.000 2.205 179 N HA 0.009 4.740 4.740 -0.015 0.000 0.201 179 N C -0.008 175.470 175.510 -0.054 0.000 1.128 179 N CA -0.049 52.968 53.050 -0.055 0.000 0.867 179 N CB 0.467 38.917 38.487 -0.060 0.000 0.996 179 N HN 0.228 nan 8.380 nan 0.000 0.503 180 K N 0.669 121.042 120.400 -0.045 0.000 2.436 180 K HA 0.009 4.320 4.320 -0.015 0.000 0.282 180 K C 0.422 177.007 176.600 -0.026 0.000 1.044 180 K CA 0.238 56.501 56.287 -0.041 0.000 1.028 180 K CB 0.191 32.671 32.500 -0.033 0.000 0.919 180 K HN 0.179 nan 8.250 nan 0.000 0.474 181 c N 2.698 121.290 118.600 -0.014 0.000 4.497 181 c HA -0.203 4.358 4.570 -0.015 0.000 0.268 181 c C 0.782 174.869 174.090 -0.005 0.000 1.343 181 c CA 0.233 56.567 56.329 0.009 0.000 1.742 181 c CB -2.350 40.164 42.510 0.006 0.000 1.450 181 c HN 1.016 nan 8.230 nan 0.000 0.733 182 A N -0.484 122.314 122.820 -0.038 0.000 2.475 182 A HA 0.330 4.641 4.320 -0.015 0.000 0.239 182 A C 0.920 178.436 177.584 -0.113 0.000 1.087 182 A CA 0.885 52.873 52.037 -0.082 0.000 0.779 182 A CB 0.072 19.002 19.000 -0.116 0.000 1.036 182 A HN 1.495 nan 8.150 nan 0.000 0.506 183 c N 2.045 120.547 118.600 -0.163 0.000 2.365 183 c HA 0.596 5.157 4.570 -0.015 0.000 0.386 183 c C 0.820 174.541 174.090 -0.616 0.000 1.357 183 c CA 0.464 56.674 56.329 -0.199 0.000 1.747 183 c CB -3.042 39.426 42.510 -0.070 0.000 2.487 183 c HN 1.106 nan 8.230 nan 0.000 0.585 184 S N -1.209 113.869 115.700 -1.035 0.000 2.661 184 S HA 0.290 4.751 4.470 -0.015 0.000 0.268 184 S C 0.497 174.495 174.600 -1.004 0.000 1.162 184 S CA -0.130 57.344 58.200 -1.210 0.000 0.817 184 S CB 0.720 63.621 63.200 -0.499 0.000 1.141 184 S HN 0.124 nan 8.310 nan 0.000 0.477 185 S N 0.977 116.363 115.700 -0.522 0.000 2.559 185 S HA -0.101 4.360 4.470 -0.015 0.000 0.250 185 S C 1.571 176.112 174.600 -0.099 0.000 0.977 185 S CA 1.083 59.209 58.200 -0.122 0.000 0.958 185 S CB -0.487 62.705 63.200 -0.013 0.000 0.751 185 S HN 0.556 nan 8.310 nan 0.000 0.534 186 Q N 0.897 120.593 119.800 -0.174 0.000 2.167 186 Q HA 0.031 4.362 4.340 -0.015 0.000 0.202 186 Q C 0.948 176.899 176.000 -0.082 0.000 0.970 186 Q CA 0.788 56.525 55.803 -0.111 0.000 0.855 186 Q CB -0.295 28.369 28.738 -0.123 0.000 0.911 186 Q HN 0.481 nan 8.270 nan 0.000 0.438 187 E N 1.440 121.591 120.200 -0.082 0.000 2.105 187 E HA 0.120 4.461 4.350 -0.015 0.000 0.285 187 E C -2.034 174.605 176.600 0.064 0.000 1.055 187 E CA -2.447 53.945 56.400 -0.014 0.000 0.843 187 E CB 1.290 31.012 29.700 0.037 0.000 1.067 187 E HN -0.140 nan 8.360 nan 0.000 0.398 188 P HA -0.180 nan 4.420 nan 0.000 0.215 188 P C 0.075 177.520 177.300 0.242 0.000 1.157 188 P CA 1.270 64.394 63.100 0.039 0.000 0.874 188 P CB -0.005 31.615 31.700 -0.133 0.000 0.790 189 Y N -2.028 118.325 120.300 0.089 0.000 2.506 189 Y HA 0.214 4.753 4.550 -0.018 0.000 0.333 189 Y C 0.790 176.757 175.900 0.112 0.000 1.177 189 Y CA -1.535 56.612 58.100 0.079 0.000 1.292 189 Y CB -1.930 36.559 38.460 0.048 0.000 1.124 189 Y HN -0.062 nan 8.280 nan 0.000 0.507 190 F N 0.539 120.571 119.950 0.137 0.000 2.382 190 F HA 0.575 5.084 4.527 -0.029 0.000 0.331 190 F C 1.046 176.867 175.800 0.035 0.000 1.121 190 F CA 0.452 58.488 58.000 0.059 0.000 1.183 190 F CB 0.596 39.609 39.000 0.023 0.000 1.207 190 F HN 0.324 nan 8.300 nan 0.000 0.555 191 G N 3.968 112.144 108.800 -1.040 0.000 2.750 191 G HA2 -0.352 3.599 3.960 -0.015 0.000 0.228 191 G HA3 -0.352 3.599 3.960 -0.015 0.000 0.228 191 G C -0.102 174.575 174.900 -0.372 0.000 1.367 191 G CA 0.183 44.835 45.100 -0.746 0.000 0.871 191 G HN 0.799 nan 8.290 nan 0.000 0.560 192 Y N 1.270 121.470 120.300 -0.165 0.000 2.070 192 Y HA -0.110 4.436 4.550 -0.006 0.000 0.279 192 Y C 3.494 179.374 175.900 -0.032 0.000 1.134 192 Y CA 3.073 61.111 58.100 -0.103 0.000 1.113 192 Y CB -1.006 37.372 38.460 -0.138 0.000 0.981 192 Y HN 0.869 nan 8.280 nan 0.000 0.487 193 S N -0.503 115.293 115.700 0.161 0.000 2.374 193 S HA -0.209 4.252 4.470 -0.015 0.000 0.227 193 S C 2.373 177.069 174.600 0.160 0.000 1.037 193 S CA 1.353 59.642 58.200 0.148 0.000 1.024 193 S CB -1.482 61.786 63.200 0.114 0.000 0.861 193 S HN 0.495 nan 8.310 nan 0.000 0.456 194 G N 1.617 110.491 108.800 0.123 0.000 2.421 194 G HA2 0.066 4.017 3.960 -0.015 0.000 0.216 194 G HA3 0.066 4.017 3.960 -0.015 0.000 0.216 194 G C 1.736 176.664 174.900 0.046 0.000 1.171 194 G CA 0.965 46.156 45.100 0.152 0.000 0.775 194 G HN 0.846 nan 8.290 nan 0.000 0.543 195 A N 0.084 122.909 122.820 0.009 0.000 1.972 195 A HA 0.059 4.370 4.320 -0.015 0.000 0.219 195 A C 2.157 179.692 177.584 -0.082 0.000 1.169 195 A CA 1.586 53.596 52.037 -0.045 0.000 0.635 195 A CB -0.492 18.496 19.000 -0.020 0.000 0.810 195 A HN 0.389 nan 8.150 nan 0.000 0.446 196 F N 0.431 120.294 119.950 -0.144 0.000 2.163 196 F HA -0.040 4.477 4.527 -0.017 0.000 0.297 196 F C 2.113 177.788 175.800 -0.209 0.000 1.094 196 F CA 1.902 59.796 58.000 -0.178 0.000 1.290 196 F CB -0.256 38.650 39.000 -0.156 0.000 1.017 196 F HN 0.151 nan 8.300 nan 0.000 0.483 197 K N -0.388 119.856 120.400 -0.260 0.000 2.063 197 K HA -0.271 4.040 4.320 -0.015 0.000 0.208 197 K C 2.420 178.657 176.600 -0.605 0.000 1.048 197 K CA 1.536 57.626 56.287 -0.328 0.000 0.928 197 K CB -0.818 31.665 32.500 -0.028 0.000 0.713 197 K HN 0.484 nan 8.250 nan 0.000 0.442 198 c N 0.934 118.964 118.600 -0.951 0.000 2.409 198 c HA -0.092 4.469 4.570 -0.015 0.000 0.284 198 c C 2.352 176.097 174.090 -0.574 0.000 1.354 198 c CA 0.718 56.297 56.329 -1.249 0.000 1.787 198 c CB -0.879 41.022 42.510 -1.015 0.000 1.900 198 c HN 0.565 nan 8.230 nan 0.000 0.520 199 L N 0.234 121.162 121.223 -0.492 0.000 2.221 199 L HA 0.102 4.433 4.340 -0.015 0.000 0.202 199 L C 2.536 179.230 176.870 -0.295 0.000 1.074 199 L CA 1.652 56.287 54.840 -0.343 0.000 0.795 199 L CB -1.051 40.807 42.059 -0.334 0.000 0.960 199 L HN 0.363 nan 8.230 nan 0.000 0.458 200 Q N -0.233 119.293 119.800 -0.456 0.000 1.993 200 Q HA -0.228 4.103 4.340 -0.015 0.000 0.202 200 Q C 1.518 177.433 176.000 -0.143 0.000 0.984 200 Q CA 2.067 57.704 55.803 -0.276 0.000 0.837 200 Q CB -0.081 28.430 28.738 -0.378 0.000 0.902 200 Q HN 0.527 nan 8.270 nan 0.000 0.423 201 D N -1.284 119.028 120.400 -0.146 0.000 2.311 201 D HA -0.101 4.530 4.640 -0.015 0.000 0.212 201 D C 1.096 177.374 176.300 -0.036 0.000 0.972 201 D CA 1.346 55.320 54.000 -0.044 0.000 0.887 201 D CB -0.115 40.715 40.800 0.050 0.000 0.915 201 D HN 0.603 nan 8.370 nan 0.000 0.497 202 G N -0.214 108.541 108.800 -0.075 0.000 2.175 202 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.244 202 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.244 202 G C 1.243 176.123 174.900 -0.033 0.000 0.982 202 G CA 0.681 45.753 45.100 -0.046 0.000 0.641 202 G HN 0.534 nan 8.290 nan 0.000 0.527 203 A N -0.195 122.602 122.820 -0.037 0.000 1.972 203 A HA 0.516 4.827 4.320 -0.015 0.000 0.219 203 A C 1.724 179.290 177.584 -0.029 0.000 1.169 203 A CA 2.351 54.391 52.037 0.005 0.000 0.635 203 A CB -0.202 18.852 19.000 0.090 0.000 0.810 203 A HN 1.949 nan 8.150 nan 0.000 0.446 204 G N -2.404 106.346 108.800 -0.083 0.000 2.630 204 G HA2 0.473 4.424 3.960 -0.015 0.000 0.296 204 G HA3 0.473 4.424 3.960 -0.015 0.000 0.296 204 G C -0.572 174.284 174.900 -0.072 0.000 1.285 204 G CA -0.045 45.003 45.100 -0.085 0.000 0.958 204 G HN -0.005 nan 8.290 nan 0.000 0.479 205 D N -1.196 119.159 120.400 -0.075 0.000 2.355 205 D HA 0.090 4.721 4.640 -0.015 0.000 0.206 205 D C 0.928 177.280 176.300 0.085 0.000 1.010 205 D CA 0.887 54.888 54.000 0.001 0.000 0.875 205 D CB 1.108 41.812 40.800 -0.160 0.000 0.966 205 D HN 0.294 nan 8.370 nan 0.000 0.512 206 V N -1.509 118.349 119.914 -0.092 0.000 2.925 206 V HA 0.880 4.991 4.120 -0.015 0.000 0.311 206 V C -0.939 174.890 176.094 -0.442 0.000 1.104 206 V CA -1.414 60.757 62.300 -0.215 0.000 0.954 206 V CB 1.933 33.564 31.823 -0.320 0.000 1.022 206 V HN 0.003 nan 8.190 nan 0.000 0.427 207 A N 2.582 125.102 122.820 -0.501 0.000 2.393 207 A HA 0.907 5.219 4.320 -0.015 0.000 0.306 207 A C -1.303 175.931 177.584 -0.583 0.000 1.050 207 A CA -0.431 51.338 52.037 -0.447 0.000 0.724 207 A CB 1.246 20.146 19.000 -0.168 0.000 1.248 207 A HN 0.793 nan 8.150 nan 0.000 0.424 208 F N 2.798 122.662 119.950 -0.143 0.000 2.313 208 F HA 0.479 4.997 4.527 -0.016 0.000 0.369 208 F C 0.806 176.618 175.800 0.020 0.000 1.109 208 F CA -0.204 57.752 58.000 -0.073 0.000 1.132 208 F CB 1.349 40.249 39.000 -0.167 0.000 1.291 208 F HN 0.572 nan 8.300 nan 0.000 0.496 209 V N 0.416 120.451 119.914 0.201 0.000 3.998 209 V HA 0.705 4.816 4.120 -0.015 0.000 0.297 209 V C -0.791 175.466 176.094 0.271 0.000 1.378 209 V CA -1.107 61.369 62.300 0.293 0.000 0.949 209 V CB 1.872 33.811 31.823 0.193 0.000 1.258 209 V HN 0.530 nan 8.190 nan 0.000 0.471 210 K N -0.931 119.516 120.400 0.078 0.000 2.395 210 K HA 0.529 4.841 4.320 -0.015 0.000 0.245 210 K C 0.412 176.920 176.600 -0.153 0.000 1.017 210 K CA 0.106 56.369 56.287 -0.039 0.000 0.852 210 K CB 1.664 33.935 32.500 -0.381 0.000 1.311 210 K HN 0.656 nan 8.250 nan 0.000 0.452 211 D N 0.680 121.003 120.400 -0.129 0.000 2.200 211 D HA -0.349 4.282 4.640 -0.015 0.000 0.192 211 D C 1.558 177.632 176.300 -0.376 0.000 1.008 211 D CA 2.457 56.222 54.000 -0.392 0.000 0.872 211 D CB -0.560 39.723 40.800 -0.861 0.000 0.923 211 D HN 0.561 nan 8.370 nan 0.000 0.447 212 S N -1.409 114.086 115.700 -0.341 0.000 2.501 212 S HA -0.031 4.430 4.470 -0.015 0.000 0.220 212 S C 1.818 176.311 174.600 -0.179 0.000 0.997 212 S CA 0.738 58.831 58.200 -0.178 0.000 0.919 212 S CB -0.709 62.340 63.200 -0.251 0.000 0.778 212 S HN 0.294 nan 8.310 nan 0.000 0.523 213 T N 3.437 117.790 114.554 -0.335 0.000 2.592 213 T HA -0.182 4.159 4.350 -0.015 0.000 0.267 213 T C 1.880 176.205 174.700 -0.625 0.000 1.060 213 T CA 2.149 63.996 62.100 -0.422 0.000 1.167 213 T CB -1.113 67.519 68.868 -0.393 0.000 0.863 213 T HN 0.402 nan 8.240 nan 0.000 0.431 214 V N 0.652 120.079 119.914 -0.813 0.000 2.332 214 V HA -0.169 3.942 4.120 -0.015 0.000 0.248 214 V C 2.191 177.871 176.094 -0.690 0.000 1.055 214 V CA 1.755 63.442 62.300 -1.021 0.000 1.038 214 V CB -1.224 30.018 31.823 -0.968 0.000 0.651 214 V HN 0.373 nan 8.190 nan 0.000 0.450 215 F N 0.761 120.535 119.950 -0.293 0.000 2.293 215 F HA -0.041 4.477 4.527 -0.016 0.000 0.300 215 F C 2.386 178.090 175.800 -0.160 0.000 1.086 215 F CA 1.370 59.265 58.000 -0.174 0.000 1.375 215 F CB -0.443 38.475 39.000 -0.137 0.000 1.045 215 F HN 0.229 nan 8.300 nan 0.000 0.516 216 E N -1.144 119.014 120.200 -0.070 0.000 2.400 216 E HA 0.001 4.342 4.350 -0.015 0.000 0.195 216 E C 1.943 178.491 176.600 -0.087 0.000 1.012 216 E CA 0.667 57.025 56.400 -0.071 0.000 0.875 216 E CB 0.037 29.678 29.700 -0.099 0.000 0.859 216 E HN 0.195 nan 8.360 nan 0.000 0.498 217 S N 0.383 115.982 115.700 -0.168 0.000 2.475 217 S HA 0.180 4.641 4.470 -0.015 0.000 0.224 217 S C 0.732 175.322 174.600 -0.017 0.000 1.042 217 S CA 0.270 58.422 58.200 -0.080 0.000 0.935 217 S CB 0.481 63.618 63.200 -0.106 0.000 0.801 217 S HN 0.084 nan 8.310 nan 0.000 0.509 218 L N 2.903 124.078 121.223 -0.081 0.000 2.457 218 L HA 0.314 4.645 4.340 -0.015 0.000 0.252 218 L C -1.960 174.899 176.870 -0.020 0.000 1.132 218 L CA -1.565 53.263 54.840 -0.020 0.000 0.938 218 L CB 1.545 43.601 42.059 -0.004 0.000 1.246 218 L HN 0.001 nan 8.230 nan 0.000 0.476 219 P HA -0.168 nan 4.420 nan 0.000 0.219 219 P C 0.655 177.983 177.300 0.046 0.000 1.146 219 P CA 0.694 63.817 63.100 0.037 0.000 0.808 219 P CB 0.354 32.074 31.700 0.033 0.000 0.779 220 A N 0.627 123.470 122.820 0.038 0.000 2.404 220 A HA 0.171 4.482 4.320 -0.015 0.000 0.273 220 A C 1.622 179.232 177.584 0.045 0.000 1.144 220 A CA -0.317 51.746 52.037 0.042 0.000 0.806 220 A CB 0.078 19.102 19.000 0.040 0.000 1.080 220 A HN -0.019 nan 8.150 nan 0.000 0.509 221 K N 3.483 123.915 120.400 0.053 0.000 2.063 221 K HA -0.173 4.138 4.320 -0.015 0.000 0.208 221 K C 1.913 178.542 176.600 0.048 0.000 1.048 221 K CA 2.132 58.452 56.287 0.056 0.000 0.928 221 K CB -0.262 32.276 32.500 0.065 0.000 0.713 221 K HN 0.758 nan 8.250 nan 0.000 0.442 222 A N 1.558 124.403 122.820 0.041 0.000 1.884 222 A HA -0.278 4.033 4.320 -0.015 0.000 0.219 222 A C 1.780 179.390 177.584 0.044 0.000 1.197 222 A CA 2.285 54.343 52.037 0.035 0.000 0.637 222 A CB -0.965 18.052 19.000 0.028 0.000 0.827 222 A HN 0.537 nan 8.150 nan 0.000 0.450 223 D N -0.675 119.760 120.400 0.059 0.000 2.092 223 D HA -0.158 4.473 4.640 -0.015 0.000 0.193 223 D C 2.083 178.479 176.300 0.160 0.000 0.994 223 D CA 1.516 55.575 54.000 0.098 0.000 0.828 223 D CB -0.453 40.411 40.800 0.107 0.000 0.963 223 D HN 0.414 nan 8.370 nan 0.000 0.450 224 R N 0.655 121.226 120.500 0.118 0.000 2.170 224 R HA -0.107 4.225 4.340 -0.015 0.000 0.242 224 R C 1.625 178.014 176.300 0.150 0.000 1.145 224 R CA 1.074 57.246 56.100 0.121 0.000 0.984 224 R CB -0.034 30.230 30.300 -0.060 0.000 0.869 224 R HN 0.258 nan 8.270 nan 0.000 0.455 225 D N 0.228 120.677 120.400 0.081 0.000 2.263 225 D HA -0.142 4.489 4.640 -0.015 0.000 0.208 225 D C 1.308 177.606 176.300 -0.002 0.000 0.971 225 D CA 0.823 54.848 54.000 0.040 0.000 0.867 225 D CB 0.037 40.849 40.800 0.020 0.000 0.929 225 D HN 0.278 nan 8.370 nan 0.000 0.492 226 Q N -0.188 119.584 119.800 -0.046 0.000 2.515 226 Q HA -0.044 4.287 4.340 -0.015 0.000 0.212 226 Q C 0.045 175.750 176.000 -0.491 0.000 0.970 226 Q CA 0.535 56.176 55.803 -0.270 0.000 0.941 226 Q CB -0.202 28.310 28.738 -0.376 0.000 0.998 226 Q HN 0.455 nan 8.270 nan 0.000 0.518 227 Y N -0.190 120.099 120.300 -0.019 0.000 2.549 227 Y HA 0.449 4.991 4.550 -0.014 0.000 0.339 227 Y C 0.452 176.333 175.900 -0.031 0.000 1.053 227 Y CA -0.959 57.131 58.100 -0.018 0.000 1.105 227 Y CB 1.653 40.123 38.460 0.016 0.000 1.258 227 Y HN -0.160 nan 8.280 nan 0.000 0.478 228 E N 0.795 121.078 120.200 0.139 0.000 2.416 228 E HA 0.524 4.865 4.350 -0.015 0.000 0.273 228 E C -1.898 174.732 176.600 0.051 0.000 0.935 228 E CA -1.112 55.319 56.400 0.051 0.000 0.784 228 E CB 2.644 32.327 29.700 -0.029 0.000 1.301 228 E HN 0.217 nan 8.360 nan 0.000 0.454 229 L N 1.668 122.913 121.223 0.037 0.000 2.329 229 L HA 0.326 4.657 4.340 -0.015 0.000 0.279 229 L C -1.108 175.774 176.870 0.019 0.000 1.014 229 L CA -0.655 54.214 54.840 0.048 0.000 0.814 229 L CB 1.234 43.344 42.059 0.084 0.000 1.257 229 L HN 0.393 nan 8.230 nan 0.000 0.424 230 L N 3.775 125.014 121.223 0.027 0.000 2.295 230 L HA 0.308 4.639 4.340 -0.015 0.000 0.288 230 L C -0.247 176.650 176.870 0.044 0.000 1.079 230 L CA 0.192 55.047 54.840 0.025 0.000 0.830 230 L CB 0.324 42.416 42.059 0.056 0.000 1.200 230 L HN 0.599 nan 8.230 nan 0.000 0.438 231 c N 5.084 123.696 118.600 0.021 0.000 2.534 231 c HA 0.267 4.828 4.570 -0.015 0.000 0.385 231 c C -0.506 173.594 174.090 0.017 0.000 1.264 231 c CA -0.952 55.381 56.329 0.006 0.000 2.342 231 c CB 0.670 43.169 42.510 -0.018 0.000 2.564 231 c HN 0.675 nan 8.230 nan 0.000 0.603 232 P HA -0.099 nan 4.420 nan 0.000 0.234 232 P C 0.364 177.685 177.300 0.036 0.000 1.162 232 P CA 1.377 64.491 63.100 0.023 0.000 0.759 232 P CB -0.158 31.543 31.700 0.002 0.000 0.813 233 N N -0.578 118.138 118.700 0.026 0.000 2.275 233 N HA 0.008 4.739 4.740 -0.015 0.000 0.236 233 N C -0.312 175.227 175.510 0.049 0.000 1.154 233 N CA -0.756 52.318 53.050 0.040 0.000 0.866 233 N CB -1.503 37.000 38.487 0.026 0.000 1.093 233 N HN 0.025 nan 8.380 nan 0.000 0.515 234 N N -0.422 118.311 118.700 0.054 0.000 2.740 234 N HA -0.191 4.540 4.740 -0.015 0.000 0.248 234 N C -0.986 174.545 175.510 0.035 0.000 1.062 234 N CA 0.996 54.080 53.050 0.058 0.000 0.704 234 N CB -1.325 37.209 38.487 0.079 0.000 0.968 234 N HN 0.742 nan 8.380 nan 0.000 0.547 235 T N -2.839 111.726 114.554 0.019 0.000 2.865 235 T HA 0.668 5.009 4.350 -0.015 0.000 0.294 235 T C -0.480 174.213 174.700 -0.012 0.000 1.119 235 T CA -1.004 61.098 62.100 0.003 0.000 1.007 235 T CB 2.558 71.429 68.868 0.005 0.000 1.225 235 T HN 0.122 nan 8.240 nan 0.000 0.515 236 R N 0.552 121.037 120.500 -0.024 0.000 2.711 236 R HA 0.739 5.070 4.340 -0.015 0.000 0.284 236 R C -0.762 175.528 176.300 -0.018 0.000 0.968 236 R CA -1.057 55.023 56.100 -0.034 0.000 0.924 236 R CB 2.096 32.355 30.300 -0.068 0.000 1.162 236 R HN 0.599 nan 8.270 nan 0.000 0.465 237 K N 1.739 122.136 120.400 -0.006 0.000 2.546 237 K HA 0.352 4.663 4.320 -0.015 0.000 0.264 237 K C -2.765 173.851 176.600 0.027 0.000 0.937 237 K CA -2.043 54.247 56.287 0.005 0.000 0.833 237 K CB 2.650 35.150 32.500 -0.000 0.000 1.378 237 K HN 0.273 nan 8.250 nan 0.000 0.432 238 P HA -0.156 nan 4.420 nan 0.000 0.271 238 P C 0.921 178.280 177.300 0.098 0.000 1.212 238 P CA -0.035 63.100 63.100 0.058 0.000 0.788 238 P CB 0.428 32.160 31.700 0.053 0.000 0.865 239 V N -1.439 118.541 119.914 0.110 0.000 2.970 239 V HA -0.121 3.990 4.120 -0.015 0.000 0.260 239 V C 0.978 177.343 176.094 0.450 0.000 1.100 239 V CA 1.970 64.358 62.300 0.147 0.000 1.122 239 V CB -1.339 30.418 31.823 -0.110 0.000 0.721 239 V HN 0.508 nan 8.190 nan 0.000 0.483 240 D N 0.852 121.521 120.400 0.448 0.000 2.395 240 D HA 0.361 4.992 4.640 -0.015 0.000 0.226 240 D C 1.017 177.307 176.300 -0.018 0.000 1.146 240 D CA 0.553 54.863 54.000 0.517 0.000 0.830 240 D CB 0.402 41.461 40.800 0.432 0.000 0.958 240 D HN 0.557 nan 8.370 nan 0.000 0.501 241 A N 0.069 122.882 122.820 -0.012 0.000 2.594 241 A HA 0.291 4.602 4.320 -0.015 0.000 0.287 241 A C 0.961 178.414 177.584 -0.219 0.000 1.227 241 A CA -0.651 51.274 52.037 -0.186 0.000 0.952 241 A CB -0.998 17.964 19.000 -0.062 0.000 1.161 241 A HN 0.246 nan 8.150 nan 0.000 0.524 242 F N -0.918 119.047 119.950 0.025 0.000 2.307 242 F HA -0.146 4.373 4.527 -0.013 0.000 0.301 242 F C 1.827 177.538 175.800 -0.150 0.000 1.076 242 F CA 1.434 59.432 58.000 -0.002 0.000 1.383 242 F CB -0.740 38.298 39.000 0.063 0.000 1.055 242 F HN 0.287 nan 8.300 nan 0.000 0.526 243 Q N 0.775 120.158 119.800 -0.697 0.000 2.084 243 Q HA -0.180 4.151 4.340 -0.015 0.000 0.202 243 Q C 1.557 177.427 176.000 -0.217 0.000 0.978 243 Q CA 2.293 57.765 55.803 -0.552 0.000 0.844 243 Q CB -0.179 28.273 28.738 -0.478 0.000 0.898 243 Q HN 0.673 nan 8.270 nan 0.000 0.426 244 E N -2.004 118.079 120.200 -0.194 0.000 2.481 244 E HA 0.132 4.474 4.350 -0.015 0.000 0.198 244 E C -0.555 175.936 176.600 -0.182 0.000 1.027 244 E CA -0.223 56.093 56.400 -0.140 0.000 0.900 244 E CB 0.936 30.578 29.700 -0.098 0.000 0.993 244 E HN 0.074 nan 8.360 nan 0.000 0.482 245 c N 2.613 121.113 118.600 -0.168 0.000 3.078 245 c HA 0.331 4.892 4.570 -0.015 0.000 0.320 245 c C -1.139 172.942 174.090 -0.015 0.000 1.039 245 c CA -0.440 55.810 56.329 -0.132 0.000 1.386 245 c CB -0.660 41.826 42.510 -0.040 0.000 1.836 245 c HN 0.520 nan 8.230 nan 0.000 0.514 246 H N 2.774 121.878 119.070 0.056 0.000 2.990 246 H HA 0.413 4.960 4.556 -0.015 0.000 0.336 246 H C -0.411 174.999 175.328 0.136 0.000 1.306 246 H CA -0.783 55.343 56.048 0.131 0.000 1.118 246 H CB 1.019 30.886 29.762 0.174 0.000 1.856 246 H HN 0.376 nan 8.280 nan 0.000 0.538 247 L N 0.148 121.582 121.223 0.352 0.000 2.084 247 L HA 0.326 4.657 4.340 -0.015 0.000 0.202 247 L C 1.113 178.181 176.870 0.331 0.000 1.074 247 L CA 1.413 56.404 54.840 0.252 0.000 0.757 247 L CB -0.122 42.060 42.059 0.205 0.000 0.918 247 L HN 0.767 nan 8.230 nan 0.000 0.444 248 A N -0.668 122.381 122.820 0.382 0.000 2.567 248 A HA 0.672 4.983 4.320 -0.015 0.000 0.289 248 A C -1.172 176.497 177.584 0.140 0.000 1.177 248 A CA -0.561 51.650 52.037 0.290 0.000 0.694 248 A CB 1.498 20.614 19.000 0.193 0.000 1.292 248 A HN 0.095 nan 8.150 nan 0.000 0.425 249 R N 0.065 120.559 120.500 -0.009 0.000 2.513 249 R HA 0.596 4.927 4.340 -0.015 0.000 0.301 249 R C -1.645 174.438 176.300 -0.363 0.000 0.968 249 R CA -0.373 55.529 56.100 -0.331 0.000 0.872 249 R CB 1.727 31.754 30.300 -0.455 0.000 1.177 249 R HN 1.280 nan 8.270 nan 0.000 0.444 250 V N 3.537 123.111 119.914 -0.567 0.000 2.357 250 V HA 0.674 4.785 4.120 -0.015 0.000 0.284 250 V C -2.526 173.226 176.094 -0.571 0.000 1.018 250 V CA -2.172 59.793 62.300 -0.559 0.000 0.841 250 V CB 1.383 32.962 31.823 -0.406 0.000 0.991 250 V HN 0.743 nan 8.190 nan 0.000 0.437 251 P HA 0.295 nan 4.420 nan 0.000 0.276 251 P C 0.060 177.287 177.300 -0.121 0.000 1.252 251 P CA -0.020 62.815 63.100 -0.441 0.000 0.802 251 P CB 1.392 32.551 31.700 -0.902 0.000 1.035 252 S N 0.611 116.312 115.700 0.002 0.000 2.589 252 S HA 0.101 4.562 4.470 -0.015 0.000 0.265 252 S C 0.443 175.273 174.600 0.384 0.000 1.342 252 S CA -0.333 57.971 58.200 0.173 0.000 1.005 252 S CB -0.508 62.627 63.200 -0.108 0.000 0.909 252 S HN 0.460 nan 8.310 nan 0.000 0.555 253 H N 0.307 119.564 119.070 0.312 0.000 2.983 253 H HA 0.383 4.928 4.556 -0.018 0.000 0.361 253 H C 0.460 175.950 175.328 0.270 0.000 1.145 253 H CA 0.385 56.611 56.048 0.297 0.000 1.404 253 H CB 0.386 30.346 29.762 0.330 0.000 1.356 253 H HN 0.897 nan 8.280 nan 0.000 0.612 254 A N 2.197 125.196 122.820 0.299 0.000 2.498 254 A HA 0.419 4.730 4.320 -0.015 0.000 0.298 254 A C -0.902 176.765 177.584 0.138 0.000 1.075 254 A CA -0.680 51.454 52.037 0.161 0.000 0.714 254 A CB 1.420 20.345 19.000 -0.125 0.000 1.299 254 A HN 0.435 nan 8.150 nan 0.000 0.407 255 V N 2.238 122.256 119.914 0.172 0.000 2.432 255 V HA 0.424 4.535 4.120 -0.015 0.000 0.271 255 V C 0.349 176.439 176.094 -0.008 0.000 1.046 255 V CA -0.053 62.342 62.300 0.157 0.000 0.945 255 V CB 0.847 32.870 31.823 0.334 0.000 0.992 255 V HN 0.908 nan 8.190 nan 0.000 0.471 256 V N 2.803 122.666 119.914 -0.085 0.000 2.850 256 V HA 1.075 5.187 4.120 -0.015 0.000 0.315 256 V C 0.005 176.019 176.094 -0.134 0.000 1.064 256 V CA -0.522 61.710 62.300 -0.114 0.000 0.979 256 V CB 1.518 33.272 31.823 -0.115 0.000 1.039 256 V HN 1.081 nan 8.190 nan 0.000 0.452 257 A N 2.593 125.348 122.820 -0.108 0.000 2.602 257 A HA 0.826 5.137 4.320 -0.015 0.000 0.290 257 A C -0.360 177.178 177.584 -0.077 0.000 1.114 257 A CA -1.196 50.782 52.037 -0.098 0.000 0.683 257 A CB 1.461 20.419 19.000 -0.069 0.000 1.281 257 A HN 1.104 nan 8.150 nan 0.000 0.416 258 R N 0.367 120.829 120.500 -0.064 0.000 2.637 258 R HA 0.527 4.858 4.340 -0.015 0.000 0.269 258 R C 0.450 176.726 176.300 -0.040 0.000 1.089 258 R CA 0.098 56.170 56.100 -0.046 0.000 1.177 258 R CB 0.344 30.622 30.300 -0.038 0.000 1.091 258 R HN 0.468 nan 8.270 nan 0.000 0.540 259 S N 0.423 116.103 115.700 -0.034 0.000 2.336 259 S HA -0.020 4.442 4.470 -0.015 0.000 0.216 259 S C 0.853 175.437 174.600 -0.028 0.000 1.032 259 S CA 0.474 58.654 58.200 -0.033 0.000 0.973 259 S CB 0.136 63.318 63.200 -0.030 0.000 0.888 259 S HN 0.375 nan 8.310 nan 0.000 0.455 260 V N 3.108 123.007 119.914 -0.024 0.000 2.530 260 V HA 0.246 4.357 4.120 -0.015 0.000 0.282 260 V C 0.438 176.521 176.094 -0.020 0.000 1.048 260 V CA -0.311 61.977 62.300 -0.021 0.000 0.997 260 V CB 0.116 31.927 31.823 -0.019 0.000 0.987 260 V HN 0.609 nan 8.190 nan 0.000 0.477 261 N N 3.010 121.700 118.700 -0.016 0.000 2.725 261 N HA -0.193 4.538 4.740 -0.015 0.000 0.251 261 N C 1.347 176.847 175.510 -0.017 0.000 1.031 261 N CA 0.353 53.394 53.050 -0.014 0.000 0.720 261 N CB -0.423 38.055 38.487 -0.014 0.000 0.930 261 N HN 1.003 nan 8.380 nan 0.000 0.543 262 G N 0.118 108.908 108.800 -0.018 0.000 2.421 262 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.217 262 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.217 262 G C 0.759 175.653 174.900 -0.010 0.000 1.143 262 G CA 1.123 46.210 45.100 -0.021 0.000 0.784 262 G HN 0.528 nan 8.290 nan 0.000 0.541 263 K N -0.407 119.995 120.400 0.004 0.000 3.338 263 K HA -0.184 4.127 4.320 -0.015 0.000 0.292 263 K C 1.395 178.022 176.600 0.046 0.000 1.268 263 K CA 0.850 57.149 56.287 0.021 0.000 0.853 263 K CB -1.295 31.214 32.500 0.015 0.000 1.342 263 K HN 0.593 nan 8.250 nan 0.000 0.501 264 E N 0.516 120.739 120.200 0.039 0.000 2.012 264 E HA -0.268 4.073 4.350 -0.015 0.000 0.211 264 E C 1.029 177.706 176.600 0.128 0.000 1.029 264 E CA 2.258 58.696 56.400 0.063 0.000 0.867 264 E CB -0.271 29.441 29.700 0.021 0.000 0.790 264 E HN 0.449 nan 8.360 nan 0.000 0.482 265 D N 0.859 121.326 120.400 0.111 0.000 2.191 265 D HA -0.226 4.405 4.640 -0.015 0.000 0.190 265 D C 1.904 178.305 176.300 0.168 0.000 1.007 265 D CA 1.218 55.312 54.000 0.156 0.000 0.865 265 D CB -0.316 40.543 40.800 0.099 0.000 0.929 265 D HN 0.050 nan 8.370 nan 0.000 0.447 266 L N 0.401 121.693 121.223 0.114 0.000 2.083 266 L HA -0.086 4.245 4.340 -0.015 0.000 0.209 266 L C 1.877 178.826 176.870 0.131 0.000 1.083 266 L CA 1.449 56.347 54.840 0.096 0.000 0.752 266 L CB -0.382 41.715 42.059 0.063 0.000 0.899 266 L HN 0.139 nan 8.230 nan 0.000 0.433 267 I N -1.864 118.809 120.570 0.172 0.000 2.252 267 I HA -0.323 3.838 4.170 -0.015 0.000 0.245 267 I C 2.406 178.722 176.117 0.332 0.000 1.102 267 I CA 1.646 63.093 61.300 0.245 0.000 1.385 267 I CB -0.568 37.567 38.000 0.225 0.000 1.064 267 I HN 0.540 nan 8.210 nan 0.000 0.414 268 W N 2.399 123.768 121.300 0.115 0.000 2.381 268 W HA -0.189 4.461 4.660 -0.016 0.000 0.301 268 W C 2.356 178.936 176.519 0.102 0.000 1.205 268 W CA 1.016 58.427 57.345 0.109 0.000 1.285 268 W CB 0.041 29.540 29.460 0.065 0.000 1.133 268 W HN -0.015 nan 8.180 nan 0.000 0.521 269 K N 0.826 121.234 120.400 0.013 0.000 2.044 269 K HA -0.246 4.065 4.320 -0.015 0.000 0.210 269 K C 1.985 178.509 176.600 -0.127 0.000 1.049 269 K CA 1.687 57.908 56.287 -0.109 0.000 0.927 269 K CB -1.191 31.311 32.500 0.002 0.000 0.713 269 K HN 0.297 nan 8.250 nan 0.000 0.443 270 L N 0.964 122.176 121.223 -0.018 0.000 2.042 270 L HA -0.161 4.170 4.340 -0.015 0.000 0.210 270 L C 1.986 178.876 176.870 0.034 0.000 1.076 270 L CA 1.520 56.370 54.840 0.016 0.000 0.749 270 L CB -0.546 41.557 42.059 0.074 0.000 0.893 270 L HN -0.005 nan 8.230 nan 0.000 0.432 271 L N -1.119 120.094 121.223 -0.016 0.000 2.109 271 L HA -0.081 4.250 4.340 -0.015 0.000 0.207 271 L C 2.549 179.188 176.870 -0.386 0.000 1.086 271 L CA 1.281 56.063 54.840 -0.097 0.000 0.760 271 L CB -1.013 41.025 42.059 -0.035 0.000 0.910 271 L HN 0.111 nan 8.230 nan 0.000 0.437 272 V N -0.290 119.208 119.914 -0.693 0.000 2.287 272 V HA -0.323 3.788 4.120 -0.015 0.000 0.248 272 V C 2.461 178.367 176.094 -0.312 0.000 1.053 272 V CA 1.762 63.678 62.300 -0.639 0.000 1.027 272 V CB -0.510 30.915 31.823 -0.664 0.000 0.646 272 V HN 0.462 nan 8.190 nan 0.000 0.447 273 K N 0.039 120.305 120.400 -0.222 0.000 2.155 273 K HA 0.020 4.331 4.320 -0.015 0.000 0.203 273 K C 2.234 178.731 176.600 -0.171 0.000 1.052 273 K CA 1.234 57.425 56.287 -0.161 0.000 0.948 273 K CB -0.306 32.132 32.500 -0.103 0.000 0.728 273 K HN 0.460 nan 8.250 nan 0.000 0.448 274 A N 1.606 124.397 122.820 -0.049 0.000 1.969 274 A HA -0.164 4.147 4.320 -0.015 0.000 0.218 274 A C 2.015 179.484 177.584 -0.192 0.000 1.169 274 A CA 1.070 53.142 52.037 0.059 0.000 0.635 274 A CB -0.269 19.052 19.000 0.536 0.000 0.810 274 A HN 0.269 nan 8.150 nan 0.000 0.445 275 Q N -0.525 119.155 119.800 -0.200 0.000 2.119 275 Q HA -0.166 4.165 4.340 -0.015 0.000 0.201 275 Q C 1.833 177.716 176.000 -0.195 0.000 0.972 275 Q CA 1.449 57.139 55.803 -0.188 0.000 0.847 275 Q CB -0.134 28.531 28.738 -0.120 0.000 0.903 275 Q HN 0.753 nan 8.270 nan 0.000 0.433 276 E N 0.460 120.526 120.200 -0.223 0.000 2.150 276 E HA -0.156 4.185 4.350 -0.015 0.000 0.193 276 E C 1.587 178.007 176.600 -0.300 0.000 0.985 276 E CA 0.943 57.214 56.400 -0.216 0.000 0.814 276 E CB 0.199 29.783 29.700 -0.192 0.000 0.752 276 E HN 0.221 nan 8.360 nan 0.000 0.466 277 K N -0.731 119.346 120.400 -0.538 0.000 2.329 277 K HA 0.108 4.419 4.320 -0.015 0.000 0.198 277 K C 0.890 177.064 176.600 -0.710 0.000 1.085 277 K CA 0.375 56.207 56.287 -0.757 0.000 0.961 277 K CB 0.489 32.258 32.500 -1.220 0.000 0.971 277 K HN 0.039 nan 8.250 nan 0.000 0.502 278 F N 0.301 120.153 119.950 -0.163 0.000 2.735 278 F HA 0.324 4.842 4.527 -0.015 0.000 0.308 278 F C 1.279 176.829 175.800 -0.416 0.000 1.112 278 F CA -1.061 56.756 58.000 -0.306 0.000 1.235 278 F CB 0.249 38.976 39.000 -0.454 0.000 1.027 278 F HN -0.059 nan 8.300 nan 0.000 0.528 279 G N 1.001 109.664 108.800 -0.228 0.000 2.313 279 G HA2 0.066 4.017 3.960 -0.015 0.000 0.283 279 G HA3 0.066 4.017 3.960 -0.015 0.000 0.283 279 G C -0.359 174.518 174.900 -0.038 0.000 1.476 279 G CA -0.324 44.671 45.100 -0.175 0.000 1.054 279 G HN 0.195 nan 8.290 nan 0.000 0.550 280 R N -0.649 119.940 120.500 0.149 0.000 2.265 280 R HA 0.502 4.833 4.340 -0.015 0.000 0.319 280 R C 0.731 177.058 176.300 0.044 0.000 1.006 280 R CA 0.493 56.680 56.100 0.145 0.000 0.880 280 R CB 0.580 30.980 30.300 0.167 0.000 1.077 280 R HN 1.477 nan 8.270 nan 0.000 0.454 281 G N 2.389 111.203 108.800 0.023 0.000 2.137 281 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.237 281 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.237 281 G C -0.609 174.287 174.900 -0.007 0.000 1.002 281 G CA 0.372 45.475 45.100 0.005 0.000 0.702 281 G HN 0.513 nan 8.290 nan 0.000 0.515 282 K N -0.361 120.031 120.400 -0.014 0.000 2.166 282 K HA 0.640 4.952 4.320 -0.015 0.000 0.245 282 K C -1.199 175.400 176.600 -0.001 0.000 0.967 282 K CA -2.050 54.225 56.287 -0.020 0.000 0.863 282 K CB 1.226 33.700 32.500 -0.044 0.000 1.107 282 K HN -0.081 nan 8.250 nan 0.000 0.436 283 P HA -0.143 nan 4.420 nan 0.000 0.216 283 P C -0.632 176.695 177.300 0.044 0.000 1.150 283 P CA 0.771 63.885 63.100 0.023 0.000 0.837 283 P CB -0.001 31.713 31.700 0.023 0.000 0.786 284 S N -0.379 115.366 115.700 0.075 0.000 3.116 284 S HA -0.131 4.330 4.470 -0.015 0.000 0.373 284 S C 1.297 175.943 174.600 0.078 0.000 1.193 284 S CA 0.180 58.460 58.200 0.133 0.000 0.972 284 S CB 0.078 63.416 63.200 0.229 0.000 0.671 284 S HN 0.280 nan 8.310 nan 0.000 0.488 285 A N 3.128 126.006 122.820 0.097 0.000 2.067 285 A HA 0.274 4.585 4.320 -0.015 0.000 0.217 285 A C 0.517 178.163 177.584 0.103 0.000 1.156 285 A CA 0.413 52.496 52.037 0.076 0.000 0.683 285 A CB -0.249 18.794 19.000 0.070 0.000 0.808 285 A HN 1.082 nan 8.150 nan 0.000 0.455 286 F N 0.869 120.780 119.950 -0.065 0.000 2.402 286 F HA 0.579 5.096 4.527 -0.016 0.000 0.355 286 F C -0.526 175.193 175.800 -0.135 0.000 1.123 286 F CA -1.141 56.776 58.000 -0.138 0.000 1.021 286 F CB 1.013 39.870 39.000 -0.239 0.000 1.160 286 F HN 0.115 nan 8.300 nan 0.000 0.451 287 Q N 6.346 125.723 119.800 -0.705 0.000 2.353 287 Q HA 0.361 4.692 4.340 -0.015 0.000 0.268 287 Q C 0.760 176.179 176.000 -0.968 0.000 1.045 287 Q CA -0.863 54.494 55.803 -0.743 0.000 0.811 287 Q CB 3.002 31.550 28.738 -0.316 0.000 1.305 287 Q HN 0.866 nan 8.270 nan 0.000 0.447 288 L N 1.178 121.719 121.223 -1.136 0.000 1.990 288 L HA -0.154 4.177 4.340 -0.015 0.000 0.213 288 L C 0.266 176.668 176.870 -0.780 0.000 1.072 288 L CA 1.526 55.642 54.840 -1.205 0.000 0.755 288 L CB -0.087 40.947 42.059 -1.708 0.000 0.889 288 L HN 0.543 nan 8.230 nan 0.000 0.432 289 F N 0.189 120.000 119.950 -0.232 0.000 2.334 289 F HA 0.604 5.122 4.527 -0.016 0.000 0.365 289 F C 0.641 176.395 175.800 -0.077 0.000 1.124 289 F CA -0.911 57.035 58.000 -0.090 0.000 1.166 289 F CB 0.477 39.430 39.000 -0.077 0.000 1.355 289 F HN -0.032 nan 8.300 nan 0.000 0.532 290 G N 0.827 109.676 108.800 0.083 0.000 2.343 290 G HA2 0.412 4.363 3.960 -0.015 0.000 0.298 290 G HA3 0.412 4.363 3.960 -0.015 0.000 0.298 290 G C -1.531 173.388 174.900 0.031 0.000 1.644 290 G CA -0.932 44.194 45.100 0.044 0.000 0.958 290 G HN 0.513 nan 8.290 nan 0.000 0.702 291 S N 1.473 117.198 115.700 0.042 0.000 2.618 291 S HA 0.855 5.317 4.470 -0.015 0.000 0.277 291 S C -2.236 172.386 174.600 0.037 0.000 1.138 291 S CA -0.897 57.329 58.200 0.044 0.000 0.844 291 S CB 2.465 65.697 63.200 0.053 0.000 1.127 291 S HN 0.846 nan 8.310 nan 0.000 0.474 292 P HA 0.174 nan 4.420 nan 0.000 0.278 292 P C 0.689 178.005 177.300 0.026 0.000 1.270 292 P CA -0.144 62.974 63.100 0.029 0.000 0.800 292 P CB 0.122 31.838 31.700 0.027 0.000 1.142 293 A N 0.150 122.982 122.820 0.021 0.000 1.858 293 A HA -0.083 4.228 4.320 -0.015 0.000 0.216 293 A C 2.336 179.932 177.584 0.019 0.000 1.190 293 A CA 2.332 54.380 52.037 0.019 0.000 0.617 293 A CB -1.748 17.261 19.000 0.014 0.000 0.827 293 A HN 0.664 nan 8.150 nan 0.000 0.443 294 G N -0.813 107.998 108.800 0.019 0.000 2.454 294 G HA2 0.068 4.019 3.960 -0.015 0.000 0.214 294 G HA3 0.068 4.019 3.960 -0.015 0.000 0.214 294 G C 0.783 175.698 174.900 0.025 0.000 1.217 294 G CA 0.294 45.406 45.100 0.019 0.000 0.799 294 G HN 0.468 nan 8.290 nan 0.000 0.538 295 Q N 0.246 120.063 119.800 0.028 0.000 2.479 295 Q HA 0.316 4.647 4.340 -0.015 0.000 0.267 295 Q C -0.326 175.698 176.000 0.041 0.000 1.071 295 Q CA 0.695 56.519 55.803 0.035 0.000 0.935 295 Q CB 0.742 29.502 28.738 0.036 0.000 1.295 295 Q HN 0.209 nan 8.270 nan 0.000 0.476 296 K N 1.350 121.780 120.400 0.050 0.000 2.523 296 K HA 0.149 4.460 4.320 -0.015 0.000 0.257 296 K C -1.080 175.566 176.600 0.077 0.000 0.932 296 K CA -0.609 55.713 56.287 0.058 0.000 0.812 296 K CB 1.566 34.097 32.500 0.052 0.000 1.326 296 K HN 0.492 nan 8.250 nan 0.000 0.433 297 D N 1.195 121.650 120.400 0.093 0.000 2.723 297 D HA -0.178 4.453 4.640 -0.015 0.000 0.236 297 D C -0.289 176.082 176.300 0.118 0.000 1.138 297 D CA 0.580 54.657 54.000 0.128 0.000 0.676 297 D CB -0.639 40.247 40.800 0.143 0.000 1.069 297 D HN 0.171 nan 8.370 nan 0.000 0.430 298 L N 0.540 121.817 121.223 0.090 0.000 2.410 298 L HA 0.148 4.479 4.340 -0.015 0.000 0.273 298 L C 2.131 179.011 176.870 0.016 0.000 1.144 298 L CA 0.409 55.283 54.840 0.057 0.000 0.863 298 L CB 0.027 42.114 42.059 0.046 0.000 1.140 298 L HN 0.365 nan 8.230 nan 0.000 0.463 299 L N 1.495 122.693 121.223 -0.041 0.000 4.749 299 L HA -0.379 3.952 4.340 -0.015 0.000 0.383 299 L C -0.061 176.486 176.870 -0.538 0.000 0.807 299 L CA 1.664 56.341 54.840 -0.272 0.000 2.464 299 L CB -1.055 40.740 42.059 -0.440 0.000 0.940 299 L HN 0.431 nan 8.230 nan 0.000 0.659 300 F N -1.607 118.449 119.950 0.177 0.000 2.706 300 F HA 0.508 5.026 4.527 -0.014 0.000 0.328 300 F C 0.367 176.323 175.800 0.260 0.000 1.123 300 F CA -0.881 57.284 58.000 0.276 0.000 0.978 300 F CB 1.051 40.253 39.000 0.337 0.000 1.404 300 F HN -0.281 nan 8.300 nan 0.000 0.497 301 K N 1.178 121.884 120.400 0.509 0.000 2.312 301 K HA 0.122 4.433 4.320 -0.015 0.000 0.287 301 K C 0.139 176.890 176.600 0.252 0.000 1.062 301 K CA -0.247 56.217 56.287 0.295 0.000 0.934 301 K CB 0.681 33.298 32.500 0.196 0.000 1.027 301 K HN 0.485 nan 8.250 nan 0.000 0.478 302 D N 1.219 121.725 120.400 0.177 0.000 2.172 302 D HA -0.205 4.427 4.640 -0.015 0.000 0.196 302 D C 1.588 177.946 176.300 0.097 0.000 0.999 302 D CA 1.857 55.944 54.000 0.144 0.000 0.856 302 D CB -0.045 40.807 40.800 0.087 0.000 0.934 302 D HN 0.626 nan 8.370 nan 0.000 0.453 303 S N 0.232 115.950 115.700 0.031 0.000 2.481 303 S HA 0.123 4.584 4.470 -0.015 0.000 0.231 303 S C 1.187 175.780 174.600 -0.012 0.000 0.996 303 S CA 0.318 58.500 58.200 -0.029 0.000 0.942 303 S CB -0.213 62.906 63.200 -0.135 0.000 0.768 303 S HN 0.307 nan 8.310 nan 0.000 0.520 304 A N 1.585 124.414 122.820 0.015 0.000 2.492 304 A HA 0.491 4.802 4.320 -0.015 0.000 0.236 304 A C 0.524 177.778 177.584 -0.551 0.000 1.078 304 A CA 0.038 51.997 52.037 -0.129 0.000 0.773 304 A CB -0.139 18.718 19.000 -0.238 0.000 1.023 304 A HN 1.153 nan 8.150 nan 0.000 0.504 305 L N -1.305 119.547 121.223 -0.618 0.000 3.393 305 L HA 0.702 5.033 4.340 -0.015 0.000 0.319 305 L C 0.190 176.763 176.870 -0.494 0.000 1.309 305 L CA 0.587 55.106 54.840 -0.535 0.000 0.962 305 L CB 0.074 42.014 42.059 -0.198 0.000 1.391 305 L HN 1.622 nan 8.230 nan 0.000 0.607 306 G N -0.038 108.289 108.800 -0.789 0.000 2.369 306 G HA2 0.386 4.337 3.960 -0.015 0.000 0.307 306 G HA3 0.386 4.337 3.960 -0.015 0.000 0.307 306 G C -2.402 172.429 174.900 -0.114 0.000 1.327 306 G CA -0.876 44.089 45.100 -0.225 0.000 0.963 306 G HN 0.098 nan 8.290 nan 0.000 0.590 307 L N -0.063 121.226 121.223 0.110 0.000 2.431 307 L HA 0.687 5.018 4.340 -0.015 0.000 0.266 307 L C -0.123 176.967 176.870 0.367 0.000 0.978 307 L CA -0.631 54.352 54.840 0.238 0.000 0.822 307 L CB 1.516 43.806 42.059 0.384 0.000 1.310 307 L HN 0.637 nan 8.230 nan 0.000 0.409 308 L N 2.074 123.436 121.223 0.232 0.000 2.334 308 L HA 0.530 4.861 4.340 -0.015 0.000 0.276 308 L C 0.104 176.873 176.870 -0.168 0.000 1.014 308 L CA -0.944 53.983 54.840 0.144 0.000 0.815 308 L CB 2.145 44.325 42.059 0.200 0.000 1.268 308 L HN 0.522 nan 8.230 nan 0.000 0.428 309 R N 2.731 122.892 120.500 -0.565 0.000 2.389 309 R HA 0.370 4.701 4.340 -0.015 0.000 0.295 309 R C -0.854 175.096 176.300 -0.584 0.000 1.075 309 R CA 0.152 55.680 56.100 -0.952 0.000 1.005 309 R CB 0.163 29.715 30.300 -1.247 0.000 0.987 309 R HN 0.433 nan 8.270 nan 0.000 0.452 310 I N 7.790 128.037 120.570 -0.539 0.000 2.342 310 I HA 0.274 4.435 4.170 -0.015 0.000 0.291 310 I C -1.732 174.064 176.117 -0.536 0.000 1.010 310 I CA -2.336 58.587 61.300 -0.629 0.000 1.308 310 I CB 1.542 39.318 38.000 -0.374 0.000 1.400 310 I HN 0.506 nan 8.210 nan 0.000 0.488 311 P HA -0.022 nan 4.420 nan 0.000 0.263 311 P C 0.045 177.202 177.300 -0.239 0.000 1.175 311 P CA 0.090 62.978 63.100 -0.353 0.000 0.761 311 P CB 0.514 32.028 31.700 -0.310 0.000 0.794 312 K N 2.671 122.966 120.400 -0.175 0.000 2.160 312 K HA -0.224 4.087 4.320 -0.015 0.000 0.206 312 K C 1.744 178.289 176.600 -0.092 0.000 1.047 312 K CA 1.470 57.682 56.287 -0.125 0.000 0.930 312 K CB -0.210 32.233 32.500 -0.095 0.000 0.720 312 K HN 0.258 nan 8.250 nan 0.000 0.450 313 K N 1.297 121.649 120.400 -0.081 0.000 2.097 313 K HA -0.040 4.271 4.320 -0.015 0.000 0.206 313 K C 0.059 176.636 176.600 -0.038 0.000 1.049 313 K CA 0.906 57.163 56.287 -0.050 0.000 0.933 313 K CB -0.115 32.363 32.500 -0.037 0.000 0.717 313 K HN 0.069 nan 8.250 nan 0.000 0.442 314 I N 2.632 123.174 120.570 -0.048 0.000 2.533 314 I HA -0.021 4.140 4.170 -0.015 0.000 0.284 314 I C 0.200 176.308 176.117 -0.014 0.000 1.109 314 I CA -0.396 60.901 61.300 -0.005 0.000 1.412 314 I CB 0.367 38.381 38.000 0.024 0.000 1.396 314 I HN 0.347 nan 8.210 nan 0.000 0.543 315 D N 3.503 123.913 120.400 0.016 0.000 2.627 315 D HA 0.189 4.820 4.640 -0.015 0.000 0.259 315 D C 1.035 177.363 176.300 0.046 0.000 1.164 315 D CA -0.463 53.539 54.000 0.004 0.000 1.087 315 D CB 0.242 41.044 40.800 0.003 0.000 1.217 315 D HN 0.412 nan 8.370 nan 0.000 0.630 316 S N -1.492 114.232 115.700 0.040 0.000 2.399 316 S HA -0.032 4.429 4.470 -0.015 0.000 0.231 316 S C 2.046 176.752 174.600 0.177 0.000 1.022 316 S CA 1.051 59.309 58.200 0.096 0.000 0.983 316 S CB -1.274 61.965 63.200 0.065 0.000 0.803 316 S HN 0.673 nan 8.310 nan 0.000 0.480 317 G N 1.561 110.445 108.800 0.141 0.000 2.403 317 G HA2 0.065 4.016 3.960 -0.015 0.000 0.216 317 G HA3 0.065 4.016 3.960 -0.015 0.000 0.216 317 G C 1.457 176.432 174.900 0.125 0.000 1.154 317 G CA 0.603 45.798 45.100 0.158 0.000 0.784 317 G HN 0.466 nan 8.290 nan 0.000 0.538 318 L N -0.959 120.327 121.223 0.106 0.000 2.093 318 L HA -0.017 4.314 4.340 -0.015 0.000 0.208 318 L C 2.564 179.497 176.870 0.104 0.000 1.085 318 L CA 1.047 55.937 54.840 0.084 0.000 0.755 318 L CB -0.344 41.759 42.059 0.073 0.000 0.904 318 L HN 0.321 nan 8.230 nan 0.000 0.435 319 Y N 0.450 120.758 120.300 0.013 0.000 2.224 319 Y HA -0.233 4.307 4.550 -0.016 0.000 0.289 319 Y C 2.333 178.192 175.900 -0.068 0.000 1.146 319 Y CA 1.503 59.604 58.100 0.001 0.000 1.182 319 Y CB 0.030 38.499 38.460 0.015 0.000 0.983 319 Y HN 0.019 nan 8.280 nan 0.000 0.524 320 L N -0.792 120.458 121.223 0.045 0.000 2.068 320 L HA 0.154 4.485 4.340 -0.015 0.000 0.204 320 L C 1.143 177.946 176.870 -0.113 0.000 1.076 320 L CA 0.841 55.609 54.840 -0.120 0.000 0.753 320 L CB -1.014 41.105 42.059 0.099 0.000 0.910 320 L HN 0.429 nan 8.230 nan 0.000 0.439 321 G N -0.998 107.804 108.800 0.004 0.000 2.663 321 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.686 321 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.686 321 G C 0.354 175.300 174.900 0.078 0.000 1.246 321 G CA -0.112 44.999 45.100 0.018 0.000 0.795 321 G HN 0.068 nan 8.290 nan 0.000 0.627 322 S N 0.088 115.826 115.700 0.063 0.000 2.356 322 S HA -0.140 4.321 4.470 -0.015 0.000 0.223 322 S C 2.236 176.875 174.600 0.066 0.000 1.032 322 S CA 1.961 60.197 58.200 0.060 0.000 1.005 322 S CB -0.345 62.880 63.200 0.042 0.000 0.867 322 S HN 0.643 nan 8.310 nan 0.000 0.449 323 N N -0.123 118.630 118.700 0.088 0.000 2.069 323 N HA -0.141 4.590 4.740 -0.015 0.000 0.191 323 N C 1.585 177.142 175.510 0.078 0.000 1.031 323 N CA 1.629 54.733 53.050 0.091 0.000 0.852 323 N CB -0.639 37.936 38.487 0.146 0.000 1.018 323 N HN 0.572 nan 8.380 nan 0.000 0.423 324 Y N 1.737 122.021 120.300 -0.026 0.000 2.145 324 Y HA -0.083 4.458 4.550 -0.016 0.000 0.286 324 Y C 2.372 178.209 175.900 -0.106 0.000 1.145 324 Y CA 1.334 59.400 58.100 -0.058 0.000 1.148 324 Y CB -0.327 38.093 38.460 -0.067 0.000 0.981 324 Y HN -0.031 nan 8.280 nan 0.000 0.507 325 I N -0.915 119.694 120.570 0.064 0.000 2.226 325 I HA -0.351 3.810 4.170 -0.015 0.000 0.245 325 I C 2.187 178.194 176.117 -0.183 0.000 1.100 325 I CA 1.816 63.034 61.300 -0.136 0.000 1.374 325 I CB -0.663 37.320 38.000 -0.028 0.000 1.057 325 I HN 0.209 nan 8.210 nan 0.000 0.413 326 T N 0.777 115.280 114.554 -0.085 0.000 2.720 326 T HA -0.194 4.147 4.350 -0.015 0.000 0.268 326 T C 2.057 176.688 174.700 -0.114 0.000 1.037 326 T CA 1.495 63.551 62.100 -0.073 0.000 1.144 326 T CB -0.345 68.506 68.868 -0.028 0.000 0.864 326 T HN 0.497 nan 8.240 nan 0.000 0.444 327 A N 0.949 123.676 122.820 -0.157 0.000 1.933 327 A HA -0.018 4.293 4.320 -0.015 0.000 0.218 327 A C 2.283 179.731 177.584 -0.227 0.000 1.175 327 A CA 1.147 53.065 52.037 -0.198 0.000 0.628 327 A CB -0.709 18.134 19.000 -0.261 0.000 0.814 327 A HN 0.534 nan 8.150 nan 0.000 0.444 328 I N -1.136 119.253 120.570 -0.302 0.000 2.163 328 I HA -0.249 3.912 4.170 -0.015 0.000 0.240 328 I C 2.784 178.803 176.117 -0.164 0.000 1.081 328 I CA 1.373 62.505 61.300 -0.280 0.000 1.353 328 I CB -0.420 37.304 38.000 -0.460 0.000 1.054 328 I HN 0.282 nan 8.210 nan 0.000 0.407 329 R N 0.799 121.200 120.500 -0.165 0.000 2.096 329 R HA -0.158 4.173 4.340 -0.015 0.000 0.240 329 R C 2.359 178.645 176.300 -0.022 0.000 1.139 329 R CA 1.658 57.720 56.100 -0.064 0.000 0.952 329 R CB -0.942 29.330 30.300 -0.047 0.000 0.854 329 R HN 0.459 nan 8.270 nan 0.000 0.436 330 G N 0.493 109.274 108.800 -0.032 0.000 2.501 330 G HA2 -0.196 3.755 3.960 -0.015 0.000 0.220 330 G HA3 -0.196 3.755 3.960 -0.015 0.000 0.220 330 G C 1.192 176.152 174.900 0.101 0.000 1.114 330 G CA 0.509 45.617 45.100 0.014 0.000 0.757 330 G HN 0.193 nan 8.290 nan 0.000 0.559 331 L N -0.252 121.017 121.223 0.076 0.000 2.640 331 L HA 0.272 4.603 4.340 -0.015 0.000 0.230 331 L C 2.359 179.368 176.870 0.233 0.000 1.123 331 L CA 0.066 55.016 54.840 0.183 0.000 0.900 331 L CB 0.220 42.308 42.059 0.049 0.000 1.146 331 L HN 0.294 nan 8.230 nan 0.000 0.484 332 R N -1.584 118.985 120.500 0.115 0.000 2.555 332 R HA 0.292 4.623 4.340 -0.015 0.000 0.312 332 R C 0.030 176.324 176.300 -0.009 0.000 0.938 332 R CA -0.217 55.922 56.100 0.065 0.000 1.112 332 R CB 0.532 30.872 30.300 0.066 0.000 1.535 332 R HN 0.194 nan 8.270 nan 0.000 0.525 333 E N 1.772 121.956 120.200 -0.025 0.000 2.302 333 E HA 0.312 4.653 4.350 -0.015 0.000 0.255 333 E C -0.596 175.921 176.600 -0.138 0.000 1.099 333 E CA -0.813 55.551 56.400 -0.060 0.000 0.929 333 E CB 1.132 30.813 29.700 -0.031 0.000 1.203 333 E HN -0.095 nan 8.360 nan 0.000 0.459 334 T N 0.445 114.922 114.554 -0.128 0.000 2.899 334 T HA 0.230 4.572 4.350 -0.015 0.000 0.284 334 T C 1.049 175.669 174.700 -0.133 0.000 1.004 334 T CA -0.268 61.731 62.100 -0.167 0.000 1.043 334 T CB 1.391 70.182 68.868 -0.129 0.000 1.013 334 T HN 0.592 nan 8.240 nan 0.000 0.518 335 A N 1.025 123.756 122.820 -0.149 0.000 2.186 335 A HA 0.068 4.379 4.320 -0.015 0.000 0.219 335 A C 2.235 179.774 177.584 -0.074 0.000 1.159 335 A CA 1.633 53.611 52.037 -0.097 0.000 0.680 335 A CB -0.960 17.986 19.000 -0.089 0.000 0.787 335 A HN 0.918 nan 8.150 nan 0.000 0.467 336 A N -0.095 122.680 122.820 -0.076 0.000 1.844 336 A HA -0.021 4.290 4.320 -0.015 0.000 0.212 336 A C 1.857 179.410 177.584 -0.052 0.000 1.221 336 A CA 1.158 53.160 52.037 -0.059 0.000 0.607 336 A CB -0.515 18.451 19.000 -0.056 0.000 0.878 336 A HN 0.528 nan 8.150 nan 0.000 0.451 337 E N -0.091 120.078 120.200 -0.052 0.000 2.097 337 E HA -0.161 4.180 4.350 -0.015 0.000 0.196 337 E C 1.963 178.539 176.600 -0.040 0.000 1.000 337 E CA 1.458 57.834 56.400 -0.040 0.000 0.804 337 E CB -0.359 29.319 29.700 -0.036 0.000 0.740 337 E HN 0.343 nan 8.360 nan 0.000 0.454 338 V N 1.257 121.144 119.914 -0.046 0.000 2.295 338 V HA -0.251 3.860 4.120 -0.015 0.000 0.246 338 V C 2.370 178.429 176.094 -0.057 0.000 1.049 338 V CA 2.073 64.347 62.300 -0.044 0.000 1.024 338 V CB -0.413 31.387 31.823 -0.037 0.000 0.648 338 V HN 0.205 nan 8.190 nan 0.000 0.447 339 E N 0.252 120.414 120.200 -0.062 0.000 2.110 339 E HA -0.213 4.128 4.350 -0.015 0.000 0.193 339 E C 1.923 178.484 176.600 -0.066 0.000 0.988 339 E CA 1.331 57.687 56.400 -0.073 0.000 0.804 339 E CB -0.463 29.198 29.700 -0.066 0.000 0.745 339 E HN 0.431 nan 8.360 nan 0.000 0.458 340 L N 0.843 122.037 121.223 -0.049 0.000 1.994 340 L HA -0.107 4.224 4.340 -0.015 0.000 0.208 340 L C 2.524 179.372 176.870 -0.037 0.000 1.071 340 L CA 2.242 57.060 54.840 -0.037 0.000 0.745 340 L CB -0.612 41.430 42.059 -0.029 0.000 0.892 340 L HN 0.100 nan 8.230 nan 0.000 0.431 341 R N -0.978 119.499 120.500 -0.037 0.000 2.073 341 R HA -0.150 4.181 4.340 -0.015 0.000 0.234 341 R C 2.465 178.734 176.300 -0.051 0.000 1.134 341 R CA 1.223 57.305 56.100 -0.031 0.000 0.952 341 R CB -0.249 30.037 30.300 -0.024 0.000 0.850 341 R HN 0.261 nan 8.270 nan 0.000 0.433 342 R N 0.020 120.468 120.500 -0.085 0.000 2.105 342 R HA -0.110 4.221 4.340 -0.015 0.000 0.239 342 R C 2.006 178.138 176.300 -0.279 0.000 1.135 342 R CA 1.581 57.591 56.100 -0.151 0.000 0.967 342 R CB -0.397 29.808 30.300 -0.158 0.000 0.861 342 R HN 0.382 nan 8.270 nan 0.000 0.442 343 A N 1.313 124.016 122.820 -0.194 0.000 1.878 343 A HA -0.079 4.232 4.320 -0.015 0.000 0.213 343 A C 0.969 178.632 177.584 0.131 0.000 1.192 343 A CA 0.228 52.166 52.037 -0.164 0.000 0.619 343 A CB -0.187 18.783 19.000 -0.050 0.000 0.837 343 A HN 0.441 nan 8.150 nan 0.000 0.446 344 Q N -0.417 119.427 119.800 0.074 0.000 2.417 344 Q HA 0.534 4.866 4.340 -0.015 0.000 0.241 344 Q C -0.986 175.086 176.000 0.120 0.000 1.008 344 Q CA -0.510 55.348 55.803 0.093 0.000 0.901 344 Q CB 1.051 29.803 28.738 0.022 0.000 1.259 344 Q HN 0.055 nan 8.270 nan 0.000 0.489 345 V N 1.930 121.892 119.914 0.082 0.000 2.448 345 V HA 0.306 4.417 4.120 -0.015 0.000 0.295 345 V C -0.558 175.567 176.094 0.051 0.000 1.025 345 V CA -0.856 61.499 62.300 0.092 0.000 0.859 345 V CB 1.816 33.704 31.823 0.108 0.000 0.988 345 V HN 0.657 nan 8.190 nan 0.000 0.431 346 V N 4.428 124.380 119.914 0.062 0.000 2.370 346 V HA 0.368 4.479 4.120 -0.015 0.000 0.279 346 V C -0.256 175.894 176.094 0.093 0.000 1.029 346 V CA -0.598 61.731 62.300 0.048 0.000 0.870 346 V CB 1.508 33.339 31.823 0.013 0.000 0.984 346 V HN 0.856 nan 8.190 nan 0.000 0.451 347 W N 4.476 125.714 121.300 -0.102 0.000 2.449 347 W HA 0.417 5.068 4.660 -0.015 0.000 0.331 347 W C -0.342 176.143 176.519 -0.056 0.000 1.119 347 W CA -0.701 56.603 57.345 -0.070 0.000 1.240 347 W CB 1.851 31.266 29.460 -0.075 0.000 1.251 347 W HN 0.589 nan 8.180 nan 0.000 0.576 348 c N 5.777 124.238 118.600 -0.231 0.000 2.184 348 c HA 0.634 5.196 4.570 -0.015 0.000 0.328 348 c C 0.627 174.706 174.090 -0.020 0.000 1.081 348 c CA -0.423 55.836 56.329 -0.116 0.000 1.533 348 c CB -1.646 40.748 42.510 -0.194 0.000 1.905 348 c HN 0.539 nan 8.230 nan 0.000 0.439 349 A N 4.722 127.601 122.820 0.098 0.000 2.445 349 A HA 0.530 4.841 4.320 -0.015 0.000 0.242 349 A C -0.201 177.402 177.584 0.032 0.000 1.075 349 A CA 0.040 52.147 52.037 0.116 0.000 0.777 349 A CB 0.342 19.410 19.000 0.114 0.000 1.013 349 A HN 0.920 nan 8.150 nan 0.000 0.493 350 V N 2.113 122.042 119.914 0.025 0.000 2.376 350 V HA 0.707 4.819 4.120 -0.015 0.000 0.287 350 V C 0.621 176.721 176.094 0.009 0.000 1.015 350 V CA 0.471 62.766 62.300 -0.008 0.000 0.834 350 V CB -0.028 31.771 31.823 -0.039 0.000 1.001 350 V HN 2.152 nan 8.190 nan 0.000 0.428 351 G N 3.494 112.297 108.800 0.006 0.000 2.661 351 G HA2 -0.067 3.884 3.960 -0.015 0.000 0.685 351 G HA3 -0.067 3.884 3.960 -0.015 0.000 0.685 351 G C 0.490 175.402 174.900 0.020 0.000 1.298 351 G CA 0.072 45.179 45.100 0.013 0.000 0.855 351 G HN 0.768 nan 8.290 nan 0.000 0.560 352 S N -1.030 114.682 115.700 0.019 0.000 2.362 352 S HA -0.039 4.422 4.470 -0.015 0.000 0.221 352 S C 1.890 176.508 174.600 0.029 0.000 1.032 352 S CA 2.011 60.223 58.200 0.021 0.000 0.973 352 S CB -0.282 62.928 63.200 0.016 0.000 0.849 352 S HN 0.589 nan 8.310 nan 0.000 0.465 353 D N 1.165 121.584 120.400 0.032 0.000 2.144 353 D HA -0.073 4.558 4.640 -0.015 0.000 0.199 353 D C 1.924 178.256 176.300 0.054 0.000 0.984 353 D CA 0.984 55.008 54.000 0.040 0.000 0.834 353 D CB -0.355 40.468 40.800 0.038 0.000 0.955 353 D HN 0.546 nan 8.370 nan 0.000 0.465 354 E N 0.142 120.376 120.200 0.056 0.000 2.208 354 E HA -0.149 4.193 4.350 -0.015 0.000 0.193 354 E C 1.972 178.624 176.600 0.086 0.000 0.988 354 E CA 0.352 56.798 56.400 0.076 0.000 0.828 354 E CB 0.124 29.867 29.700 0.072 0.000 0.763 354 E HN 0.283 nan 8.360 nan 0.000 0.478 355 Q N 0.415 120.253 119.800 0.063 0.000 2.123 355 Q HA -0.141 4.190 4.340 -0.015 0.000 0.199 355 Q C 2.109 178.138 176.000 0.049 0.000 0.966 355 Q CA 0.769 56.605 55.803 0.056 0.000 0.845 355 Q CB 0.101 28.860 28.738 0.034 0.000 0.907 355 Q HN 0.286 nan 8.270 nan 0.000 0.439 356 L N 0.685 121.936 121.223 0.047 0.000 1.994 356 L HA -0.179 4.152 4.340 -0.015 0.000 0.208 356 L C 2.712 179.616 176.870 0.057 0.000 1.071 356 L CA 1.636 56.501 54.840 0.041 0.000 0.745 356 L CB -0.588 41.495 42.059 0.041 0.000 0.892 356 L HN 0.199 nan 8.230 nan 0.000 0.431 357 K N -0.332 120.123 120.400 0.092 0.000 2.103 357 K HA -0.242 4.069 4.320 -0.015 0.000 0.207 357 K C 2.343 179.025 176.600 0.137 0.000 1.048 357 K CA 1.741 58.118 56.287 0.150 0.000 0.930 357 K CB -0.267 32.339 32.500 0.177 0.000 0.716 357 K HN 0.366 nan 8.250 nan 0.000 0.444 358 c N 1.454 120.124 118.600 0.116 0.000 2.453 358 c HA -0.067 4.494 4.570 -0.015 0.000 0.277 358 c C 2.555 176.636 174.090 -0.015 0.000 1.262 358 c CA 1.074 57.461 56.329 0.097 0.000 1.718 358 c CB -0.754 41.821 42.510 0.108 0.000 2.031 358 c HN 0.574 nan 8.230 nan 0.000 0.480 359 Q N 0.198 119.987 119.800 -0.018 0.000 2.077 359 Q HA -0.268 4.064 4.340 -0.015 0.000 0.206 359 Q C 2.075 178.011 176.000 -0.106 0.000 0.989 359 Q CA 2.172 57.941 55.803 -0.057 0.000 0.853 359 Q CB -0.347 28.373 28.738 -0.030 0.000 0.907 359 Q HN 0.686 nan 8.270 nan 0.000 0.418 360 E N 0.599 120.738 120.200 -0.102 0.000 2.049 360 E HA -0.221 4.120 4.350 -0.015 0.000 0.198 360 E C 1.410 177.738 176.600 -0.453 0.000 1.007 360 E CA 1.472 57.755 56.400 -0.194 0.000 0.809 360 E CB -0.419 29.226 29.700 -0.092 0.000 0.749 360 E HN 0.518 nan 8.360 nan 0.000 0.450 361 W N 0.752 121.507 121.300 -0.909 0.000 2.421 361 W HA -0.016 4.636 4.660 -0.014 0.000 0.270 361 W C 2.310 178.491 176.519 -0.563 0.000 1.233 361 W CA 1.443 58.063 57.345 -1.208 0.000 1.226 361 W CB -0.908 27.994 29.460 -0.930 0.000 1.121 361 W HN 0.111 nan 8.180 nan 0.000 0.579 362 S N 0.337 115.838 115.700 -0.332 0.000 2.355 362 S HA -0.183 4.278 4.470 -0.015 0.000 0.222 362 S C 2.024 176.507 174.600 -0.195 0.000 1.031 362 S CA 1.561 59.578 58.200 -0.306 0.000 0.993 362 S CB -0.207 62.868 63.200 -0.207 0.000 0.859 362 S HN 0.124 nan 8.310 nan 0.000 0.453 363 R N 1.419 121.820 120.500 -0.166 0.000 2.088 363 R HA 0.058 4.390 4.340 -0.015 0.000 0.232 363 R C 2.589 178.851 176.300 -0.064 0.000 1.136 363 R CA 1.722 57.761 56.100 -0.102 0.000 0.926 363 R CB -1.043 29.199 30.300 -0.097 0.000 0.837 363 R HN 0.434 nan 8.270 nan 0.000 0.429 364 Q N 0.355 120.085 119.800 -0.118 0.000 2.297 364 Q HA -0.095 4.237 4.340 -0.015 0.000 0.208 364 Q C 1.797 177.955 176.000 0.262 0.000 0.981 364 Q CA 1.749 57.556 55.803 0.008 0.000 0.876 364 Q CB -0.442 28.088 28.738 -0.347 0.000 0.921 364 Q HN 0.494 nan 8.270 nan 0.000 0.446 365 S N 0.056 115.846 115.700 0.149 0.000 2.496 365 S HA -0.037 4.424 4.470 -0.015 0.000 0.224 365 S C 0.546 175.216 174.600 0.116 0.000 0.996 365 S CA 0.279 58.610 58.200 0.217 0.000 0.927 365 S CB 0.064 63.231 63.200 -0.054 0.000 0.774 365 S HN 0.296 nan 8.310 nan 0.000 0.524 366 N N 1.383 120.119 118.700 0.060 0.000 2.815 366 N HA -0.146 4.585 4.740 -0.015 0.000 0.249 366 N C -0.306 175.205 175.510 0.002 0.000 1.114 366 N CA 1.056 54.129 53.050 0.038 0.000 0.717 366 N CB -1.462 37.065 38.487 0.066 0.000 1.074 366 N HN 0.538 nan 8.380 nan 0.000 0.555 367 Q N -3.944 115.832 119.800 -0.040 0.000 2.360 367 Q HA -0.179 4.153 4.340 -0.015 0.000 0.192 367 Q C 1.121 177.081 176.000 -0.068 0.000 0.615 367 Q CA 1.341 57.106 55.803 -0.062 0.000 1.355 367 Q CB -2.183 26.534 28.738 -0.035 0.000 1.324 367 Q HN 0.484 nan 8.270 nan 0.000 0.885 368 S N -0.583 115.083 115.700 -0.057 0.000 2.400 368 S HA -0.021 4.440 4.470 -0.015 0.000 0.232 368 S C 1.012 175.539 174.600 -0.122 0.000 1.025 368 S CA 1.209 59.382 58.200 -0.045 0.000 0.993 368 S CB 0.276 63.475 63.200 -0.002 0.000 0.808 368 S HN 0.266 nan 8.310 nan 0.000 0.478 369 V N 2.248 121.996 119.914 -0.275 0.000 2.555 369 V HA 0.596 4.707 4.120 -0.015 0.000 0.302 369 V C -0.221 175.677 176.094 -0.327 0.000 1.038 369 V CA -0.743 61.300 62.300 -0.428 0.000 0.887 369 V CB 1.746 32.916 31.823 -1.088 0.000 0.991 369 V HN 0.181 nan 8.190 nan 0.000 0.434 370 V N 0.953 120.748 119.914 -0.197 0.000 3.126 370 V HA 0.787 4.898 4.120 -0.015 0.000 0.314 370 V C -0.496 175.558 176.094 -0.065 0.000 1.138 370 V CA -0.834 61.393 62.300 -0.122 0.000 1.034 370 V CB 1.889 33.672 31.823 -0.065 0.000 1.075 370 V HN 0.862 nan 8.190 nan 0.000 0.442 371 c N 1.470 120.048 118.600 -0.037 0.000 2.455 371 c HA 0.970 5.531 4.570 -0.015 0.000 0.320 371 c C 0.474 174.571 174.090 0.012 0.000 1.226 371 c CA -0.202 56.135 56.329 0.013 0.000 1.569 371 c CB 0.440 42.960 42.510 0.016 0.000 2.200 371 c HN 1.363 nan 8.230 nan 0.000 0.491 372 A N 1.754 124.588 122.820 0.022 0.000 2.356 372 A HA 0.930 5.241 4.320 -0.015 0.000 0.323 372 A C -0.432 177.156 177.584 0.006 0.000 1.119 372 A CA -0.313 51.726 52.037 0.003 0.000 0.790 372 A CB 1.503 20.496 19.000 -0.012 0.000 1.273 372 A HN 0.847 nan 8.150 nan 0.000 0.452 373 T N -0.143 114.409 114.554 -0.003 0.000 2.916 373 T HA 0.685 5.026 4.350 -0.015 0.000 0.298 373 T C -0.411 174.279 174.700 -0.016 0.000 1.031 373 T CA 0.374 62.472 62.100 -0.003 0.000 0.993 373 T CB 1.116 69.988 68.868 0.006 0.000 1.045 373 T HN 1.694 nan 8.240 nan 0.000 0.454 374 A N 2.600 125.405 122.820 -0.026 0.000 2.389 374 A HA 0.821 5.132 4.320 -0.015 0.000 0.293 374 A C 1.019 178.586 177.584 -0.029 0.000 1.186 374 A CA -0.415 51.602 52.037 -0.033 0.000 0.828 374 A CB 1.007 19.976 19.000 -0.053 0.000 1.369 374 A HN 0.786 nan 8.150 nan 0.000 0.446 375 S N -0.872 114.810 115.700 -0.030 0.000 2.412 375 S HA 0.109 4.570 4.470 -0.015 0.000 0.223 375 S C 1.078 175.659 174.600 -0.031 0.000 1.048 375 S CA 1.124 59.310 58.200 -0.023 0.000 0.954 375 S CB -0.154 63.035 63.200 -0.018 0.000 0.840 375 S HN 1.114 nan 8.310 nan 0.000 0.503 376 T N -0.839 113.688 114.554 -0.044 0.000 2.937 376 T HA 0.401 4.742 4.350 -0.015 0.000 0.283 376 T C 0.907 175.537 174.700 -0.116 0.000 1.012 376 T CA -0.436 61.628 62.100 -0.060 0.000 0.997 376 T CB 1.109 69.953 68.868 -0.041 0.000 1.136 376 T HN -0.069 nan 8.240 nan 0.000 0.551 377 T N 0.014 114.453 114.554 -0.193 0.000 2.904 377 T HA 0.003 4.344 4.350 -0.015 0.000 0.267 377 T C 1.728 176.233 174.700 -0.324 0.000 1.059 377 T CA 1.155 63.056 62.100 -0.332 0.000 1.137 377 T CB -0.302 68.190 68.868 -0.626 0.000 0.879 377 T HN 0.745 nan 8.240 nan 0.000 0.467 378 E N 0.780 120.839 120.200 -0.235 0.000 2.051 378 E HA -0.171 4.170 4.350 -0.015 0.000 0.192 378 E C 1.704 178.249 176.600 -0.091 0.000 0.991 378 E CA 1.139 57.468 56.400 -0.119 0.000 0.799 378 E CB 0.024 29.719 29.700 -0.008 0.000 0.748 378 E HN 0.336 nan 8.360 nan 0.000 0.449 379 D N -0.254 120.098 120.400 -0.079 0.000 2.218 379 D HA -0.133 4.498 4.640 -0.015 0.000 0.204 379 D C 1.835 178.089 176.300 -0.078 0.000 0.976 379 D CA 0.528 54.490 54.000 -0.062 0.000 0.853 379 D CB -0.373 40.398 40.800 -0.049 0.000 0.939 379 D HN 0.228 nan 8.370 nan 0.000 0.481 380 c N 0.249 118.783 118.600 -0.110 0.000 2.446 380 c HA -0.018 4.543 4.570 -0.015 0.000 0.277 380 c C 2.785 176.795 174.090 -0.133 0.000 1.275 380 c CA 0.007 56.260 56.329 -0.127 0.000 1.727 380 c CB -0.842 41.569 42.510 -0.165 0.000 2.010 380 c HN 0.332 nan 8.230 nan 0.000 0.486 381 I N 1.181 121.667 120.570 -0.140 0.000 2.226 381 I HA -0.207 3.954 4.170 -0.015 0.000 0.245 381 I C 2.752 178.820 176.117 -0.081 0.000 1.100 381 I CA 1.613 62.841 61.300 -0.119 0.000 1.374 381 I CB -0.655 37.282 38.000 -0.105 0.000 1.057 381 I HN 0.288 nan 8.210 nan 0.000 0.413 382 A N 1.159 123.941 122.820 -0.063 0.000 1.908 382 A HA -0.165 4.146 4.320 -0.015 0.000 0.218 382 A C 2.322 179.887 177.584 -0.032 0.000 1.181 382 A CA 1.414 53.428 52.037 -0.037 0.000 0.627 382 A CB -0.828 18.155 19.000 -0.028 0.000 0.818 382 A HN 0.383 nan 8.150 nan 0.000 0.445 383 L N -0.600 120.597 121.223 -0.045 0.000 2.046 383 L HA -0.146 4.185 4.340 -0.015 0.000 0.208 383 L C 2.608 179.454 176.870 -0.040 0.000 1.077 383 L CA 1.502 56.320 54.840 -0.037 0.000 0.747 383 L CB -0.546 41.484 42.059 -0.049 0.000 0.896 383 L HN 0.404 nan 8.230 nan 0.000 0.432 384 V N -0.394 119.480 119.914 -0.067 0.000 2.667 384 V HA -0.173 3.938 4.120 -0.015 0.000 0.252 384 V C 2.177 178.246 176.094 -0.042 0.000 1.065 384 V CA 1.212 63.470 62.300 -0.070 0.000 1.083 384 V CB 0.005 31.758 31.823 -0.116 0.000 0.692 384 V HN 0.320 nan 8.190 nan 0.000 0.468 385 L N 0.704 121.905 121.223 -0.035 0.000 2.093 385 L HA -0.059 4.272 4.340 -0.015 0.000 0.208 385 L C 2.483 179.358 176.870 0.007 0.000 1.085 385 L CA 1.933 56.763 54.840 -0.017 0.000 0.755 385 L CB -0.457 41.590 42.059 -0.019 0.000 0.904 385 L HN 0.457 nan 8.230 nan 0.000 0.435 386 K N -0.009 120.400 120.400 0.015 0.000 2.469 386 K HA 0.181 4.492 4.320 -0.015 0.000 0.201 386 K C 1.051 177.679 176.600 0.047 0.000 1.028 386 K CA 0.653 56.967 56.287 0.044 0.000 1.170 386 K CB 0.298 32.831 32.500 0.056 0.000 0.874 386 K HN 0.220 nan 8.250 nan 0.000 0.507 387 G N 1.853 110.668 108.800 0.024 0.000 2.168 387 G HA2 -0.336 3.615 3.960 -0.015 0.000 0.263 387 G HA3 -0.336 3.615 3.960 -0.015 0.000 0.263 387 G C 0.560 175.471 174.900 0.018 0.000 0.977 387 G CA 0.730 45.843 45.100 0.021 0.000 0.659 387 G HN 0.540 nan 8.290 nan 0.000 0.533 388 E N -0.096 120.113 120.200 0.014 0.000 2.478 388 E HA 0.530 4.871 4.350 -0.015 0.000 0.194 388 E C 1.224 177.817 176.600 -0.012 0.000 1.045 388 E CA 0.750 57.156 56.400 0.009 0.000 0.868 388 E CB 0.172 29.880 29.700 0.013 0.000 0.885 388 E HN 0.869 nan 8.360 nan 0.000 0.505 389 A N -0.210 122.592 122.820 -0.030 0.000 2.498 389 A HA 0.369 4.680 4.320 -0.015 0.000 0.298 389 A C -0.423 177.121 177.584 -0.068 0.000 1.075 389 A CA -0.721 51.281 52.037 -0.060 0.000 0.714 389 A CB 1.400 20.342 19.000 -0.097 0.000 1.299 389 A HN -0.032 nan 8.150 nan 0.000 0.407 390 D N 0.048 120.400 120.400 -0.080 0.000 2.525 390 D HA 0.397 5.028 4.640 -0.015 0.000 0.248 390 D C 0.731 176.942 176.300 -0.149 0.000 1.000 390 D CA 1.574 55.535 54.000 -0.064 0.000 0.923 390 D CB 0.842 41.648 40.800 0.010 0.000 1.101 390 D HN 0.765 nan 8.370 nan 0.000 0.493 391 A N 0.096 122.724 122.820 -0.319 0.000 2.569 391 A HA 0.723 5.035 4.320 -0.015 0.000 0.290 391 A C -1.952 174.989 177.584 -1.071 0.000 1.136 391 A CA -0.430 51.243 52.037 -0.606 0.000 0.710 391 A CB 2.126 20.760 19.000 -0.610 0.000 1.303 391 A HN 0.056 nan 8.150 nan 0.000 0.413 392 L N -0.276 120.326 121.223 -1.036 0.000 2.902 392 L HA 0.499 4.831 4.340 -0.015 0.000 0.261 392 L C -0.617 175.999 176.870 -0.424 0.000 0.928 392 L CA 0.213 54.528 54.840 -0.875 0.000 1.024 392 L CB 1.711 43.454 42.059 -0.527 0.000 1.629 392 L HN 0.805 nan 8.230 nan 0.000 0.478 393 S N 4.428 119.999 115.700 -0.215 0.000 2.523 393 S HA 0.851 5.312 4.470 -0.015 0.000 0.275 393 S C -0.508 174.068 174.600 -0.041 0.000 1.281 393 S CA -0.253 57.937 58.200 -0.017 0.000 1.050 393 S CB 0.043 63.273 63.200 0.051 0.000 0.937 393 S HN 0.520 nan 8.310 nan 0.000 0.492 394 L N 3.076 124.283 121.223 -0.028 0.000 2.283 394 L HA 0.604 4.935 4.340 -0.015 0.000 0.259 394 L C -0.315 176.428 176.870 -0.211 0.000 1.027 394 L CA -1.284 53.507 54.840 -0.082 0.000 0.828 394 L CB 1.543 43.582 42.059 -0.033 0.000 1.380 394 L HN 0.575 nan 8.230 nan 0.000 0.425 395 D N -0.202 120.021 120.400 -0.295 0.000 2.451 395 D HA 0.178 4.809 4.640 -0.015 0.000 0.259 395 D C 1.078 177.379 176.300 0.001 0.000 1.201 395 D CA -0.197 53.526 54.000 -0.462 0.000 1.028 395 D CB 0.671 41.278 40.800 -0.322 0.000 1.095 395 D HN 0.563 nan 8.370 nan 0.000 0.539 396 G N -0.954 107.901 108.800 0.092 0.000 2.422 396 G HA2 -0.133 3.819 3.960 -0.015 0.000 0.218 396 G HA3 -0.133 3.819 3.960 -0.015 0.000 0.218 396 G C 1.444 176.543 174.900 0.330 0.000 1.146 396 G CA 0.785 46.022 45.100 0.228 0.000 0.769 396 G HN 0.621 nan 8.290 nan 0.000 0.547 397 G N -0.237 108.693 108.800 0.216 0.000 2.442 397 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.219 397 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.219 397 G C 1.586 176.489 174.900 0.004 0.000 1.141 397 G CA 0.887 46.027 45.100 0.067 0.000 0.763 397 G HN 0.517 nan 8.290 nan 0.000 0.554 398 Y N -0.177 120.197 120.300 0.122 0.000 2.476 398 Y HA 0.287 4.828 4.550 -0.015 0.000 0.283 398 Y C 2.612 178.544 175.900 0.052 0.000 1.109 398 Y CA -0.248 57.890 58.100 0.062 0.000 1.246 398 Y CB 0.186 38.642 38.460 -0.007 0.000 1.068 398 Y HN 0.085 nan 8.280 nan 0.000 0.552 399 I N -0.741 119.973 120.570 0.240 0.000 2.264 399 I HA -0.361 3.800 4.170 -0.015 0.000 0.248 399 I C 2.244 178.472 176.117 0.185 0.000 1.111 399 I CA 1.515 62.919 61.300 0.173 0.000 1.382 399 I CB -0.335 37.793 38.000 0.213 0.000 1.060 399 I HN 0.282 nan 8.210 nan 0.000 0.418 400 Y N 1.678 122.070 120.300 0.153 0.000 2.133 400 Y HA -0.212 4.330 4.550 -0.014 0.000 0.287 400 Y C 2.350 178.202 175.900 -0.080 0.000 1.134 400 Y CA 1.474 59.655 58.100 0.135 0.000 1.133 400 Y CB -0.413 38.156 38.460 0.183 0.000 0.987 400 Y HN -0.011 nan 8.280 nan 0.000 0.502 401 I N 0.432 120.896 120.570 -0.177 0.000 2.248 401 I HA -0.362 3.799 4.170 -0.015 0.000 0.248 401 I C 2.535 178.497 176.117 -0.258 0.000 1.107 401 I CA 1.474 62.612 61.300 -0.269 0.000 1.373 401 I CB -0.727 37.277 38.000 0.007 0.000 1.055 401 I HN 0.405 nan 8.210 nan 0.000 0.418 402 A N 0.492 123.217 122.820 -0.158 0.000 2.066 402 A HA -0.003 4.308 4.320 -0.015 0.000 0.218 402 A C 2.353 179.749 177.584 -0.313 0.000 1.157 402 A CA 1.405 53.340 52.037 -0.170 0.000 0.670 402 A CB -0.953 17.991 19.000 -0.094 0.000 0.804 402 A HN 0.464 nan 8.150 nan 0.000 0.453 403 G N -0.423 108.046 108.800 -0.552 0.000 2.430 403 G HA2 -0.112 3.839 3.960 -0.015 0.000 0.216 403 G HA3 -0.112 3.839 3.960 -0.015 0.000 0.216 403 G C 1.517 175.721 174.900 -1.159 0.000 1.146 403 G CA 0.605 45.025 45.100 -1.134 0.000 0.793 403 G HN 0.496 nan 8.290 nan 0.000 0.537 404 K N -0.449 119.429 120.400 -0.870 0.000 2.459 404 K HA 0.089 4.401 4.320 -0.015 0.000 0.193 404 K C 0.876 177.310 176.600 -0.278 0.000 1.030 404 K CA 0.070 56.053 56.287 -0.506 0.000 1.026 404 K CB 0.174 32.374 32.500 -0.500 0.000 0.809 404 K HN 0.265 nan 8.250 nan 0.000 0.504 405 c N 0.788 119.231 118.600 -0.260 0.000 2.778 405 c HA 0.262 4.823 4.570 -0.015 0.000 0.294 405 c C 1.252 175.280 174.090 -0.104 0.000 1.331 405 c CA -0.123 56.120 56.329 -0.142 0.000 1.741 405 c CB -0.638 41.803 42.510 -0.116 0.000 2.106 405 c HN 0.724 nan 8.230 nan 0.000 0.603 406 G N 0.849 109.577 108.800 -0.120 0.000 2.136 406 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.242 406 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.242 406 G C -0.305 174.562 174.900 -0.055 0.000 0.989 406 G CA -0.121 44.945 45.100 -0.056 0.000 0.682 406 G HN 0.376 nan 8.290 nan 0.000 0.522 407 L N 0.310 121.474 121.223 -0.098 0.000 2.375 407 L HA 0.829 5.160 4.340 -0.015 0.000 0.268 407 L C 0.722 177.565 176.870 -0.045 0.000 1.058 407 L CA -1.156 53.641 54.840 -0.073 0.000 0.803 407 L CB 1.841 43.843 42.059 -0.094 0.000 1.212 407 L HN 0.624 nan 8.230 nan 0.000 0.451 408 V N -0.154 119.749 119.914 -0.019 0.000 2.876 408 V HA 0.731 4.842 4.120 -0.015 0.000 0.312 408 V C -2.672 173.413 176.094 -0.015 0.000 1.085 408 V CA -2.064 60.245 62.300 0.015 0.000 0.945 408 V CB 1.714 33.557 31.823 0.033 0.000 1.017 408 V HN 0.685 nan 8.190 nan 0.000 0.428 409 P HA 0.238 nan 4.420 nan 0.000 0.271 409 P C 0.291 177.563 177.300 -0.047 0.000 1.220 409 P CA 0.111 63.143 63.100 -0.114 0.000 0.768 409 P CB 2.050 33.576 31.700 -0.290 0.000 0.848 410 V N 3.799 123.699 119.914 -0.023 0.000 2.599 410 V HA 0.154 4.265 4.120 -0.015 0.000 0.237 410 V C 1.081 177.211 176.094 0.060 0.000 1.081 410 V CA 0.995 63.316 62.300 0.035 0.000 1.107 410 V CB -0.320 31.541 31.823 0.063 0.000 0.808 410 V HN 0.414 nan 8.190 nan 0.000 0.486 411 L N -0.306 120.968 121.223 0.084 0.000 2.422 411 L HA 0.791 5.122 4.340 -0.015 0.000 0.264 411 L C -0.644 176.303 176.870 0.129 0.000 0.984 411 L CA -0.605 54.304 54.840 0.116 0.000 0.819 411 L CB 2.041 44.195 42.059 0.158 0.000 1.330 411 L HN 0.194 nan 8.230 nan 0.000 0.410 412 A N 1.459 124.368 122.820 0.147 0.000 2.303 412 A HA 0.480 4.792 4.320 -0.015 0.000 0.317 412 A C -0.298 177.420 177.584 0.223 0.000 1.149 412 A CA -0.453 51.705 52.037 0.202 0.000 0.822 412 A CB 0.549 19.718 19.000 0.282 0.000 1.131 412 A HN 0.743 nan 8.150 nan 0.000 0.493 413 E N 1.808 122.167 120.200 0.265 0.000 1.893 413 E HA 0.151 4.492 4.350 -0.015 0.000 0.269 413 E C -0.247 176.458 176.600 0.175 0.000 1.129 413 E CA -0.072 56.487 56.400 0.266 0.000 0.904 413 E CB 0.560 30.449 29.700 0.316 0.000 1.077 413 E HN 0.545 nan 8.360 nan 0.000 0.407 414 S N 2.991 118.762 115.700 0.119 0.000 2.533 414 S HA -0.043 4.418 4.470 -0.015 0.000 0.282 414 S C 0.098 174.712 174.600 0.022 0.000 1.304 414 S CA -0.442 57.791 58.200 0.056 0.000 1.063 414 S CB 0.648 63.856 63.200 0.014 0.000 0.881 414 S HN 0.349 nan 8.310 nan 0.000 0.493 415 Q N 2.643 122.454 119.800 0.018 0.000 2.297 415 Q HA 0.135 4.466 4.340 -0.015 0.000 0.267 415 Q C 1.117 177.095 176.000 -0.036 0.000 1.006 415 Q CA 0.397 56.199 55.803 -0.001 0.000 0.896 415 Q CB 0.865 29.610 28.738 0.012 0.000 1.186 415 Q HN 0.850 nan 8.270 nan 0.000 0.392 416 Q N 2.622 122.388 119.800 -0.057 0.000 2.364 416 Q HA -0.143 4.188 4.340 -0.015 0.000 0.209 416 Q C -0.577 175.386 176.000 -0.062 0.000 0.977 416 Q CA 0.897 56.650 55.803 -0.083 0.000 0.885 416 Q CB -0.037 28.644 28.738 -0.096 0.000 0.941 416 Q HN 0.908 nan 8.270 nan 0.000 0.464 417 S N -0.214 115.460 115.700 -0.044 0.000 3.430 417 S HA -0.130 4.331 4.470 -0.015 0.000 0.442 417 S C -1.191 173.381 174.600 -0.046 0.000 0.845 417 S CA 0.244 58.419 58.200 -0.041 0.000 1.357 417 S CB -1.517 61.659 63.200 -0.039 0.000 0.925 417 S HN 0.531 nan 8.310 nan 0.000 0.642 418 P HA -0.301 nan 4.420 nan 0.000 0.239 418 P C 0.905 178.180 177.300 -0.041 0.000 1.080 418 P CA 2.528 65.602 63.100 -0.043 0.000 1.012 418 P CB -0.179 31.498 31.700 -0.039 0.000 0.725 419 E N -0.987 119.189 120.200 -0.041 0.000 2.460 419 E HA 0.130 4.471 4.350 -0.015 0.000 0.200 419 E C 1.294 177.871 176.600 -0.039 0.000 1.011 419 E CA 0.157 56.535 56.400 -0.038 0.000 0.912 419 E CB 0.164 29.842 29.700 -0.036 0.000 0.953 419 E HN 0.419 nan 8.360 nan 0.000 0.494 420 S N -1.761 113.914 115.700 -0.041 0.000 2.823 420 S HA 0.791 5.252 4.470 -0.015 0.000 0.316 420 S C 0.077 174.647 174.600 -0.049 0.000 1.116 420 S CA -0.064 58.108 58.200 -0.045 0.000 0.911 420 S CB 1.751 64.927 63.200 -0.040 0.000 1.276 420 S HN -0.030 nan 8.310 nan 0.000 0.565 421 S N -1.443 114.225 115.700 -0.053 0.000 2.930 421 S HA 0.726 5.187 4.470 -0.015 0.000 0.306 421 S C -0.560 174.010 174.600 -0.049 0.000 1.238 421 S CA -0.141 58.028 58.200 -0.051 0.000 1.000 421 S CB 0.613 63.776 63.200 -0.061 0.000 1.342 421 S HN 1.507 nan 8.310 nan 0.000 0.575 422 G N 0.775 109.546 108.800 -0.048 0.000 2.537 422 G HA2 0.632 4.583 3.960 -0.015 0.000 0.308 422 G HA3 0.632 4.583 3.960 -0.015 0.000 0.308 422 G C -0.191 174.680 174.900 -0.049 0.000 1.237 422 G CA -0.658 44.416 45.100 -0.042 0.000 0.968 422 G HN 1.003 nan 8.290 nan 0.000 0.481 423 L N -1.065 120.134 121.223 -0.041 0.000 2.553 423 L HA 0.612 4.943 4.340 -0.015 0.000 0.185 423 L C 0.790 177.644 176.870 -0.027 0.000 1.137 423 L CA 0.099 54.913 54.840 -0.043 0.000 0.919 423 L CB 0.048 42.087 42.059 -0.033 0.000 1.560 423 L HN 0.520 nan 8.230 nan 0.000 0.515 424 D N -1.748 118.644 120.400 -0.013 0.000 2.723 424 D HA -0.230 4.401 4.640 -0.015 0.000 0.236 424 D C 0.712 177.013 176.300 0.002 0.000 1.138 424 D CA 0.873 54.890 54.000 0.029 0.000 0.676 424 D CB -1.194 39.637 40.800 0.051 0.000 1.069 424 D HN 0.833 nan 8.370 nan 0.000 0.430 425 c N -0.800 117.766 118.600 -0.056 0.000 2.539 425 c HA 0.178 4.739 4.570 -0.015 0.000 0.268 425 c C 2.431 176.453 174.090 -0.113 0.000 1.395 425 c CA 0.650 56.932 56.329 -0.078 0.000 1.757 425 c CB -1.015 41.427 42.510 -0.114 0.000 1.851 425 c HN 0.418 nan 8.230 nan 0.000 0.545 426 V N 0.531 120.325 119.914 -0.199 0.000 2.970 426 V HA -0.067 4.045 4.120 -0.015 0.000 0.260 426 V C 2.037 177.807 176.094 -0.540 0.000 1.100 426 V CA 1.804 63.878 62.300 -0.377 0.000 1.122 426 V CB -0.906 30.611 31.823 -0.510 0.000 0.721 426 V HN 0.678 nan 8.190 nan 0.000 0.483 427 H N -1.051 118.021 119.070 0.004 0.000 3.255 427 H HA 0.322 4.869 4.556 -0.015 0.000 0.256 427 H C 0.791 176.124 175.328 0.009 0.000 1.049 427 H CA -0.236 55.818 56.048 0.010 0.000 1.202 427 H CB 0.574 30.339 29.762 0.005 0.000 1.497 427 H HN 0.337 nan 8.280 nan 0.000 0.503 428 R N 3.456 124.000 120.500 0.073 0.000 2.308 428 R HA 0.178 4.509 4.340 -0.015 0.000 0.325 428 R C -2.441 173.873 176.300 0.024 0.000 1.161 428 R CA -1.482 54.644 56.100 0.044 0.000 1.022 428 R CB 0.545 30.857 30.300 0.021 0.000 1.091 428 R HN 0.130 nan 8.270 nan 0.000 0.497 429 P HA 0.066 nan 4.420 nan 0.000 0.282 429 P C -0.111 177.201 177.300 0.020 0.000 1.262 429 P CA -0.194 62.926 63.100 0.034 0.000 0.773 429 P CB 1.325 33.053 31.700 0.046 0.000 0.879 430 V N 5.477 125.403 119.914 0.020 0.000 2.649 430 V HA 0.066 4.177 4.120 -0.015 0.000 0.292 430 V C 1.765 177.860 176.094 0.000 0.000 1.055 430 V CA 0.138 62.443 62.300 0.010 0.000 1.023 430 V CB 0.865 32.697 31.823 0.014 0.000 0.992 430 V HN 0.544 nan 8.190 nan 0.000 0.480 431 K N 3.013 123.405 120.400 -0.014 0.000 2.243 431 K HA 0.326 4.637 4.320 -0.015 0.000 0.201 431 K C 0.881 177.444 176.600 -0.063 0.000 1.051 431 K CA 0.717 56.982 56.287 -0.037 0.000 0.970 431 K CB 0.132 32.611 32.500 -0.034 0.000 0.755 431 K HN 1.021 nan 8.250 nan 0.000 0.465 432 G N 1.947 110.725 108.800 -0.037 0.000 2.777 432 G HA2 -0.247 3.705 3.960 -0.015 0.000 0.686 432 G HA3 -0.247 3.705 3.960 -0.015 0.000 0.686 432 G C -0.539 174.340 174.900 -0.034 0.000 1.177 432 G CA -0.499 44.564 45.100 -0.062 0.000 0.775 432 G HN 0.318 nan 8.290 nan 0.000 0.613 433 Y N 1.113 121.404 120.300 -0.015 0.000 2.597 433 Y HA 0.571 5.113 4.550 -0.015 0.000 0.336 433 Y C 0.283 176.202 175.900 0.031 0.000 1.216 433 Y CA -1.439 56.661 58.100 -0.001 0.000 1.463 433 Y CB 0.522 38.982 38.460 0.000 0.000 1.303 433 Y HN 0.523 nan 8.280 nan 0.000 0.576 434 L N 5.253 126.634 121.223 0.263 0.000 2.313 434 L HA 0.495 4.826 4.340 -0.015 0.000 0.282 434 L C 0.399 177.496 176.870 0.379 0.000 1.092 434 L CA -0.262 54.707 54.840 0.216 0.000 0.831 434 L CB 0.478 42.570 42.059 0.056 0.000 1.159 434 L HN 0.926 nan 8.230 nan 0.000 0.442 435 A N 4.398 127.417 122.820 0.333 0.000 2.401 435 A HA 0.669 4.980 4.320 -0.015 0.000 0.259 435 A C -0.273 177.479 177.584 0.280 0.000 1.103 435 A CA -0.180 52.077 52.037 0.366 0.000 0.789 435 A CB 0.462 19.629 19.000 0.278 0.000 1.035 435 A HN 0.770 nan 8.150 nan 0.000 0.491 436 V N -1.663 118.416 119.914 0.274 0.000 3.188 436 V HA 0.906 5.017 4.120 -0.015 0.000 0.305 436 V C -0.283 175.945 176.094 0.222 0.000 1.232 436 V CA -0.456 61.971 62.300 0.210 0.000 1.043 436 V CB 1.496 33.423 31.823 0.174 0.000 1.068 436 V HN 1.799 nan 8.190 nan 0.000 0.439 437 A N 1.883 124.808 122.820 0.175 0.000 2.277 437 A HA 0.781 5.092 4.320 -0.015 0.000 0.318 437 A C -0.424 177.173 177.584 0.022 0.000 1.339 437 A CA -0.418 51.687 52.037 0.113 0.000 0.875 437 A CB 0.917 20.096 19.000 0.298 0.000 1.158 437 A HN 1.912 nan 8.150 nan 0.000 0.514 438 V N 4.920 124.795 119.914 -0.066 0.000 2.509 438 V HA 0.708 4.819 4.120 -0.015 0.000 0.284 438 V C -0.078 175.966 176.094 -0.084 0.000 1.047 438 V CA 0.096 62.369 62.300 -0.045 0.000 0.952 438 V CB 1.384 33.163 31.823 -0.072 0.000 0.988 438 V HN 1.236 nan 8.190 nan 0.000 0.469 439 V N 4.229 124.154 119.914 0.019 0.000 3.007 439 V HA 0.672 4.783 4.120 -0.015 0.000 0.311 439 V C -0.326 175.849 176.094 0.136 0.000 1.120 439 V CA -1.248 61.073 62.300 0.035 0.000 0.980 439 V CB 1.749 33.596 31.823 0.040 0.000 1.033 439 V HN 1.024 nan 8.190 nan 0.000 0.429 440 R N 1.318 121.883 120.500 0.110 0.000 2.390 440 R HA 0.343 4.674 4.340 -0.015 0.000 0.291 440 R C 1.068 177.370 176.300 0.002 0.000 1.070 440 R CA -0.206 55.934 56.100 0.065 0.000 1.014 440 R CB 1.023 31.334 30.300 0.019 0.000 1.007 440 R HN 0.970 nan 8.270 nan 0.000 0.466 441 K N 2.865 123.238 120.400 -0.044 0.000 2.283 441 K HA -0.037 4.274 4.320 -0.015 0.000 0.202 441 K C 0.477 177.058 176.600 -0.032 0.000 1.048 441 K CA 1.361 57.631 56.287 -0.028 0.000 0.948 441 K CB 0.125 32.600 32.500 -0.042 0.000 0.742 441 K HN 0.631 nan 8.250 nan 0.000 0.458 442 A N 1.604 124.392 122.820 -0.052 0.000 3.074 442 A HA 0.140 4.451 4.320 -0.015 0.000 0.251 442 A C -0.564 177.007 177.584 -0.022 0.000 1.695 442 A CA -0.279 51.734 52.037 -0.041 0.000 1.343 442 A CB -0.434 18.532 19.000 -0.056 0.000 1.078 442 A HN 0.336 nan 8.150 nan 0.000 0.644 443 N N 0.321 119.016 118.700 -0.009 0.000 3.127 443 N HA 0.065 4.796 4.740 -0.015 0.000 0.239 443 N C -1.421 174.096 175.510 0.011 0.000 1.200 443 N CA -0.213 52.838 53.050 0.001 0.000 0.924 443 N CB 1.306 39.795 38.487 0.003 0.000 1.583 443 N HN 0.175 nan 8.380 nan 0.000 0.645 444 D N 0.762 121.168 120.400 0.011 0.000 2.417 444 D HA 0.061 4.692 4.640 -0.015 0.000 0.207 444 D C 0.463 176.775 176.300 0.021 0.000 1.075 444 D CA 0.421 54.431 54.000 0.017 0.000 0.851 444 D CB 0.627 41.433 40.800 0.011 0.000 0.976 444 D HN 0.266 nan 8.370 nan 0.000 0.505 445 K N 1.699 122.109 120.400 0.017 0.000 2.778 445 K HA 0.282 4.593 4.320 -0.015 0.000 0.238 445 K C -1.007 175.609 176.600 0.026 0.000 1.233 445 K CA -0.209 56.089 56.287 0.017 0.000 1.195 445 K CB -0.332 32.173 32.500 0.009 0.000 1.743 445 K HN -0.110 nan 8.250 nan 0.000 0.418 446 I N 1.491 122.086 120.570 0.041 0.000 2.693 446 I HA 0.115 4.276 4.170 -0.015 0.000 0.271 446 I C -2.099 174.073 176.117 0.090 0.000 1.408 446 I CA 0.200 61.538 61.300 0.063 0.000 1.179 446 I CB 1.303 39.336 38.000 0.055 0.000 1.497 446 I HN 0.361 nan 8.210 nan 0.000 0.434 447 T N 6.642 121.262 114.554 0.110 0.000 2.912 447 T HA 0.273 4.614 4.350 -0.015 0.000 0.299 447 T C -0.925 173.907 174.700 0.219 0.000 1.052 447 T CA -0.360 61.834 62.100 0.158 0.000 0.996 447 T CB 1.312 70.255 68.868 0.125 0.000 1.070 447 T HN 0.499 nan 8.240 nan 0.000 0.465 448 W N 6.100 127.466 121.300 0.110 0.000 2.701 448 W HA 0.082 4.733 4.660 -0.015 0.000 0.448 448 W C -0.335 176.241 176.519 0.095 0.000 1.118 448 W CA 0.514 57.941 57.345 0.136 0.000 1.608 448 W CB -0.988 28.551 29.460 0.132 0.000 1.650 448 W HN 0.859 nan 8.180 nan 0.000 0.435 449 N N 1.291 120.019 118.700 0.046 0.000 2.503 449 N HA -0.104 4.627 4.740 -0.015 0.000 0.210 449 N C 1.317 176.762 175.510 -0.109 0.000 1.077 449 N CA 0.522 53.523 53.050 -0.081 0.000 0.855 449 N CB 0.144 38.655 38.487 0.040 0.000 1.323 449 N HN 0.149 nan 8.380 nan 0.000 0.452 450 S N 0.621 116.292 115.700 -0.048 0.000 2.573 450 S HA 0.282 4.744 4.470 -0.015 0.000 0.244 450 S C 1.202 175.777 174.600 -0.042 0.000 0.984 450 S CA -0.372 57.795 58.200 -0.055 0.000 1.001 450 S CB -0.457 62.736 63.200 -0.011 0.000 0.788 450 S HN 0.166 nan 8.310 nan 0.000 0.456 451 L N 0.321 121.522 121.223 -0.038 0.000 2.240 451 L HA 0.177 4.508 4.340 -0.015 0.000 0.211 451 L C 1.757 178.589 176.870 -0.064 0.000 1.106 451 L CA 0.273 55.182 54.840 0.115 0.000 0.793 451 L CB -0.352 41.877 42.059 0.283 0.000 0.927 451 L HN 0.329 nan 8.230 nan 0.000 0.446 452 R N 1.084 121.243 120.500 -0.569 0.000 2.504 452 R HA 0.040 4.371 4.340 -0.015 0.000 0.291 452 R C 1.024 177.051 176.300 -0.455 0.000 0.974 452 R CA 1.006 56.438 56.100 -1.114 0.000 1.077 452 R CB 0.056 29.737 30.300 -1.031 0.000 0.926 452 R HN 0.368 nan 8.270 nan 0.000 0.407 453 G N 2.840 111.455 108.800 -0.307 0.000 2.148 453 G HA2 -0.245 3.706 3.960 -0.015 0.000 0.254 453 G HA3 -0.245 3.706 3.960 -0.015 0.000 0.254 453 G C -0.096 174.865 174.900 0.101 0.000 0.981 453 G CA 0.260 45.334 45.100 -0.045 0.000 0.670 453 G HN 0.507 nan 8.290 nan 0.000 0.528 454 K N -0.168 120.384 120.400 0.254 0.000 2.240 454 K HA 0.533 4.844 4.320 -0.015 0.000 0.237 454 K C 0.476 177.182 176.600 0.177 0.000 1.027 454 K CA -0.630 55.780 56.287 0.206 0.000 0.937 454 K CB 0.481 33.109 32.500 0.212 0.000 1.171 454 K HN 0.049 nan 8.250 nan 0.000 0.479 455 K N 1.511 121.922 120.400 0.019 0.000 2.248 455 K HA 0.201 4.512 4.320 -0.015 0.000 0.281 455 K C 0.108 176.536 176.600 -0.286 0.000 1.054 455 K CA -0.201 56.036 56.287 -0.084 0.000 0.903 455 K CB 0.835 33.296 32.500 -0.066 0.000 1.077 455 K HN 0.699 nan 8.250 nan 0.000 0.474 456 S N 0.755 116.162 115.700 -0.489 0.000 2.578 456 S HA 0.550 5.011 4.470 -0.015 0.000 0.301 456 S C -0.369 173.892 174.600 -0.565 0.000 1.091 456 S CA -0.813 56.936 58.200 -0.752 0.000 1.032 456 S CB 1.164 63.462 63.200 -1.504 0.000 1.064 456 S HN 0.547 nan 8.310 nan 0.000 0.508 457 c N 3.540 121.780 118.600 -0.601 0.000 2.322 457 c HA 0.645 5.206 4.570 -0.015 0.000 0.324 457 c C -0.440 173.445 174.090 -0.342 0.000 1.249 457 c CA -0.579 55.507 56.329 -0.405 0.000 1.453 457 c CB -0.393 41.932 42.510 -0.307 0.000 2.145 457 c HN 0.892 nan 8.230 nan 0.000 0.466 458 H N 1.306 120.457 119.070 0.134 0.000 2.573 458 H HA 0.347 4.894 4.556 -0.015 0.000 0.351 458 H C 0.848 176.207 175.328 0.050 0.000 1.163 458 H CA -0.413 55.764 56.048 0.215 0.000 1.205 458 H CB 1.512 31.478 29.762 0.340 0.000 1.605 458 H HN 0.478 nan 8.280 nan 0.000 0.525 459 T N 1.266 115.880 114.554 0.099 0.000 2.612 459 T HA 0.149 4.490 4.350 -0.015 0.000 0.259 459 T C 0.738 175.343 174.700 -0.158 0.000 1.065 459 T CA 1.611 63.600 62.100 -0.184 0.000 1.167 459 T CB 0.089 68.704 68.868 -0.421 0.000 0.863 459 T HN 0.747 nan 8.240 nan 0.000 0.407 460 A N -0.265 122.524 122.820 -0.051 0.000 2.599 460 A HA 0.621 4.932 4.320 -0.015 0.000 0.290 460 A C -1.330 176.195 177.584 -0.098 0.000 1.101 460 A CA -0.768 51.261 52.037 -0.012 0.000 0.674 460 A CB 0.904 19.917 19.000 0.021 0.000 1.277 460 A HN 0.101 nan 8.150 nan 0.000 0.419 461 V N 1.416 121.158 119.914 -0.287 0.000 2.508 461 V HA 0.371 4.482 4.120 -0.015 0.000 0.281 461 V C 0.008 175.769 176.094 -0.555 0.000 1.041 461 V CA 1.175 63.011 62.300 -0.774 0.000 1.016 461 V CB 0.283 31.617 31.823 -0.814 0.000 0.984 461 V HN 1.015 nan 8.190 nan 0.000 0.478 462 D N 2.271 122.260 120.400 -0.684 0.000 2.988 462 D HA -0.125 4.506 4.640 -0.015 0.000 0.221 462 D C 0.031 176.305 176.300 -0.044 0.000 1.122 462 D CA 0.553 54.396 54.000 -0.262 0.000 0.821 462 D CB -0.467 40.192 40.800 -0.234 0.000 1.098 462 D HN 0.492 nan 8.370 nan 0.000 0.433 463 R N 0.196 120.717 120.500 0.036 0.000 2.310 463 R HA 0.364 4.695 4.340 -0.015 0.000 0.324 463 R C 1.279 177.672 176.300 0.156 0.000 0.955 463 R CA -0.371 55.781 56.100 0.088 0.000 0.830 463 R CB 1.163 31.478 30.300 0.025 0.000 1.154 463 R HN 0.036 nan 8.270 nan 0.000 0.458 464 T N 2.608 117.279 114.554 0.195 0.000 2.412 464 T HA -0.352 3.989 4.350 -0.015 0.000 0.228 464 T C 1.513 176.361 174.700 0.245 0.000 1.426 464 T CA 2.967 65.215 62.100 0.246 0.000 1.096 464 T CB -0.086 68.939 68.868 0.262 0.000 0.834 464 T HN 0.760 nan 8.240 nan 0.000 0.439 465 A N 0.183 123.192 122.820 0.314 0.000 2.267 465 A HA 0.517 4.828 4.320 -0.015 0.000 0.213 465 A C 2.275 179.993 177.584 0.222 0.000 1.192 465 A CA 1.040 53.269 52.037 0.320 0.000 0.851 465 A CB -0.239 19.118 19.000 0.596 0.000 0.881 465 A HN 0.577 nan 8.150 nan 0.000 0.494 466 G N -2.543 106.334 108.800 0.128 0.000 2.838 466 G HA2 0.142 4.093 3.960 -0.015 0.000 0.210 466 G HA3 0.142 4.093 3.960 -0.015 0.000 0.210 466 G C 0.952 176.002 174.900 0.249 0.000 1.153 466 G CA 0.898 46.085 45.100 0.145 0.000 0.778 466 G HN 0.566 nan 8.290 nan 0.000 0.539 467 W N -0.366 120.869 121.300 -0.108 0.000 5.456 467 W HA 0.030 4.681 4.660 -0.015 0.000 0.165 467 W C 0.890 177.242 176.519 -0.278 0.000 2.732 467 W CA 0.281 57.458 57.345 -0.280 0.000 1.988 467 W CB -0.578 28.699 29.460 -0.305 0.000 0.907 467 W HN 0.039 nan 8.180 nan 0.000 1.066 468 N N 2.031 120.816 118.700 0.141 0.000 2.137 468 N HA -0.190 4.541 4.740 -0.015 0.000 0.190 468 N C 1.690 177.118 175.510 -0.136 0.000 1.017 468 N CA 2.467 55.504 53.050 -0.022 0.000 0.859 468 N CB -0.649 37.861 38.487 0.039 0.000 1.002 468 N HN 0.295 nan 8.380 nan 0.000 0.428 469 I N 1.356 121.900 120.570 -0.043 0.000 2.193 469 I HA -0.130 4.032 4.170 -0.015 0.000 0.240 469 I C -0.617 175.457 176.117 -0.072 0.000 1.084 469 I CA 0.912 62.199 61.300 -0.022 0.000 1.365 469 I CB -1.095 36.969 38.000 0.107 0.000 1.064 469 I HN 0.117 nan 8.210 nan 0.000 0.410 470 P HA -0.170 nan 4.420 nan 0.000 0.213 470 P C 1.687 178.847 177.300 -0.233 0.000 1.170 470 P CA 1.633 64.629 63.100 -0.173 0.000 0.893 470 P CB -0.201 31.096 31.700 -0.671 0.000 0.784 471 M N -0.646 118.646 119.600 -0.514 0.000 2.521 471 M HA -0.047 4.424 4.480 -0.015 0.000 0.260 471 M C 2.183 178.433 176.300 -0.084 0.000 1.068 471 M CA 1.418 56.443 55.300 -0.459 0.000 1.060 471 M CB -2.181 29.762 32.600 -1.096 0.000 1.398 471 M HN 0.029 nan 8.290 nan 0.000 0.473 472 G N 1.675 110.405 108.800 -0.117 0.000 2.496 472 G HA2 -0.104 3.847 3.960 -0.015 0.000 0.214 472 G HA3 -0.104 3.847 3.960 -0.015 0.000 0.214 472 G C -1.107 173.822 174.900 0.048 0.000 1.234 472 G CA 0.272 45.355 45.100 -0.029 0.000 0.807 472 G HN 0.386 nan 8.290 nan 0.000 0.543 473 P HA 0.148 nan 4.420 nan 0.000 0.253 473 P C 0.636 178.035 177.300 0.166 0.000 1.260 473 P CA 0.305 63.481 63.100 0.128 0.000 0.800 473 P CB 0.382 32.175 31.700 0.153 0.000 1.162 474 L N -2.034 119.231 121.223 0.071 0.000 2.818 474 L HA 0.433 4.764 4.340 -0.015 0.000 0.243 474 L C 0.402 177.159 176.870 -0.187 0.000 1.185 474 L CA 0.295 55.029 54.840 -0.177 0.000 0.988 474 L CB -0.395 41.431 42.059 -0.388 0.000 1.292 474 L HN -0.229 nan 8.230 nan 0.000 0.519 475 F N -2.148 117.680 119.950 -0.203 0.000 3.145 475 F HA 0.071 4.589 4.527 -0.015 0.000 0.358 475 F C 1.626 177.342 175.800 -0.139 0.000 1.216 475 F CA -0.093 57.769 58.000 -0.231 0.000 0.984 475 F CB 0.293 39.093 39.000 -0.333 0.000 1.479 475 F HN -0.048 nan 8.300 nan 0.000 0.506 476 K N 0.106 120.538 120.400 0.054 0.000 2.025 476 K HA -0.128 4.183 4.320 -0.015 0.000 0.207 476 K C 1.095 177.693 176.600 -0.004 0.000 1.049 476 K CA 2.251 58.558 56.287 0.033 0.000 0.933 476 K CB -0.663 31.852 32.500 0.026 0.000 0.714 476 K HN 0.193 nan 8.250 nan 0.000 0.438 477 D N 1.375 121.754 120.400 -0.035 0.000 2.103 477 D HA -0.196 4.436 4.640 -0.015 0.000 0.190 477 D C 1.347 177.610 176.300 -0.062 0.000 0.997 477 D CA 1.699 55.670 54.000 -0.049 0.000 0.833 477 D CB -0.825 39.933 40.800 -0.069 0.000 0.961 477 D HN 0.326 nan 8.370 nan 0.000 0.447 478 T N -0.153 114.337 114.554 -0.106 0.000 2.788 478 T HA 0.118 4.459 4.350 -0.015 0.000 0.287 478 T C 0.131 174.803 174.700 -0.046 0.000 1.007 478 T CA -0.228 61.810 62.100 -0.103 0.000 1.005 478 T CB 0.803 69.558 68.868 -0.189 0.000 1.012 478 T HN 0.305 nan 8.240 nan 0.000 0.530 479 D N 0.919 121.300 120.400 -0.031 0.000 2.696 479 D HA 0.144 4.775 4.640 -0.015 0.000 0.269 479 D C 0.029 176.330 176.300 0.002 0.000 1.319 479 D CA -0.522 53.476 54.000 -0.003 0.000 0.826 479 D CB -0.259 40.540 40.800 -0.001 0.000 1.086 479 D HN 0.424 nan 8.370 nan 0.000 0.481 480 S N -0.910 114.793 115.700 0.005 0.000 2.593 480 S HA 0.462 4.923 4.470 -0.015 0.000 0.297 480 S C 0.329 174.904 174.600 -0.041 0.000 1.112 480 S CA -0.655 57.548 58.200 0.006 0.000 1.043 480 S CB 1.650 64.861 63.200 0.018 0.000 1.054 480 S HN 0.259 nan 8.310 nan 0.000 0.516 481 c N 1.826 120.378 118.600 -0.081 0.000 2.469 481 c HA 0.489 5.050 4.570 -0.015 0.000 0.298 481 c C 0.809 174.791 174.090 -0.179 0.000 1.436 481 c CA -0.559 55.653 56.329 -0.195 0.000 1.783 481 c CB -2.098 40.447 42.510 0.059 0.000 2.726 481 c HN 0.901 nan 8.230 nan 0.000 0.541 482 R N 0.431 120.816 120.500 -0.192 0.000 3.436 482 R HA 0.355 4.686 4.340 -0.015 0.000 0.247 482 R C 0.211 176.460 176.300 -0.086 0.000 1.434 482 R CA -0.573 55.511 56.100 -0.026 0.000 1.543 482 R CB -0.900 29.439 30.300 0.065 0.000 1.289 482 R HN 0.422 nan 8.270 nan 0.000 0.664 483 F N 0.292 120.085 119.950 -0.262 0.000 2.773 483 F HA -0.058 4.460 4.527 -0.015 0.000 0.299 483 F C 1.341 177.154 175.800 0.023 0.000 1.204 483 F CA 0.628 58.362 58.000 -0.444 0.000 1.454 483 F CB 0.147 38.812 39.000 -0.559 0.000 1.117 483 F HN 0.447 nan 8.300 nan 0.000 0.590 484 D N -0.906 119.651 120.400 0.262 0.000 2.388 484 D HA -0.035 4.596 4.640 -0.015 0.000 0.208 484 D C 0.616 177.071 176.300 0.259 0.000 1.035 484 D CA 0.374 54.539 54.000 0.275 0.000 0.875 484 D CB -0.233 40.694 40.800 0.212 0.000 0.984 484 D HN 0.160 nan 8.370 nan 0.000 0.508 485 E N 0.203 120.550 120.200 0.245 0.000 2.280 485 E HA 0.393 4.734 4.350 -0.015 0.000 0.279 485 E C -1.538 175.217 176.600 0.259 0.000 1.325 485 E CA -0.354 56.165 56.400 0.197 0.000 1.486 485 E CB -0.556 29.220 29.700 0.127 0.000 1.466 485 E HN 0.232 nan 8.360 nan 0.000 0.473 486 F N 0.963 120.960 119.950 0.079 0.000 2.655 486 F HA 0.267 4.785 4.527 -0.015 0.000 0.324 486 F C -1.433 174.391 175.800 0.039 0.000 1.081 486 F CA -0.749 57.207 58.000 -0.074 0.000 1.088 486 F CB 0.715 39.637 39.000 -0.131 0.000 1.327 486 F HN 0.131 nan 8.300 nan 0.000 0.522 487 F N 3.885 124.037 119.950 0.337 0.000 2.155 487 F HA -0.250 4.269 4.527 -0.015 0.000 0.516 487 F C 0.925 176.829 175.800 0.173 0.000 1.283 487 F CA 0.190 58.365 58.000 0.292 0.000 1.655 487 F CB -0.880 38.371 39.000 0.418 0.000 2.647 487 F HN 0.564 nan 8.300 nan 0.000 0.724 488 S N 1.328 117.205 115.700 0.295 0.000 2.353 488 S HA -0.180 4.281 4.470 -0.015 0.000 0.222 488 S C 0.371 175.073 174.600 0.171 0.000 1.035 488 S CA 1.585 59.888 58.200 0.171 0.000 1.025 488 S CB -0.071 63.193 63.200 0.107 0.000 0.902 488 S HN 0.567 nan 8.310 nan 0.000 0.440 489 Q N -0.280 119.615 119.800 0.158 0.000 2.315 489 Q HA 0.641 4.972 4.340 -0.015 0.000 0.273 489 Q C -1.605 174.455 176.000 0.100 0.000 1.053 489 Q CA -0.377 55.499 55.803 0.123 0.000 0.817 489 Q CB 2.491 31.271 28.738 0.069 0.000 1.326 489 Q HN 0.160 nan 8.270 nan 0.000 0.423 490 S N 0.472 116.249 115.700 0.128 0.000 2.588 490 S HA 0.500 4.961 4.470 -0.015 0.000 0.275 490 S C -1.437 173.239 174.600 0.126 0.000 1.130 490 S CA -0.663 57.593 58.200 0.093 0.000 0.855 490 S CB 1.814 65.173 63.200 0.264 0.000 1.116 490 S HN 0.740 nan 8.310 nan 0.000 0.472 491 c N 2.460 121.111 118.600 0.085 0.000 2.281 491 c HA 0.855 5.416 4.570 -0.015 0.000 0.323 491 c C -0.044 174.178 174.090 0.220 0.000 1.270 491 c CA -0.195 56.199 56.329 0.108 0.000 1.559 491 c CB -1.154 41.378 42.510 0.036 0.000 2.239 491 c HN 0.925 nan 8.230 nan 0.000 0.488 492 A N 7.871 130.834 122.820 0.239 0.000 2.855 492 A HA 0.626 4.937 4.320 -0.015 0.000 0.313 492 A C -2.901 174.738 177.584 0.092 0.000 1.173 492 A CA -0.993 51.195 52.037 0.252 0.000 0.753 492 A CB 0.431 19.644 19.000 0.355 0.000 1.200 492 A HN 0.691 nan 8.150 nan 0.000 0.442 493 P HA 0.280 nan 4.420 nan 0.000 0.261 493 P C 1.095 178.398 177.300 0.005 0.000 1.183 493 P CA 2.168 65.331 63.100 0.104 0.000 0.761 493 P CB 0.720 32.600 31.700 0.300 0.000 0.785 494 G N 1.128 109.902 108.800 -0.043 0.000 2.164 494 G HA2 -0.126 3.825 3.960 -0.015 0.000 0.154 494 G HA3 -0.126 3.825 3.960 -0.015 0.000 0.154 494 G C 0.133 174.948 174.900 -0.142 0.000 1.014 494 G CA -0.374 44.661 45.100 -0.107 0.000 0.683 494 G HN 0.523 nan 8.290 nan 0.000 0.500 495 S N -0.102 115.544 115.700 -0.090 0.000 2.648 495 S HA 0.580 5.041 4.470 -0.015 0.000 0.305 495 S C -0.503 174.083 174.600 -0.023 0.000 1.094 495 S CA -0.608 57.551 58.200 -0.067 0.000 0.983 495 S CB 1.958 65.142 63.200 -0.026 0.000 1.101 495 S HN 0.323 nan 8.310 nan 0.000 0.514 496 D N 1.563 121.959 120.400 -0.007 0.000 2.472 496 D HA 0.067 4.698 4.640 -0.015 0.000 0.248 496 D C -1.656 174.653 176.300 0.016 0.000 1.174 496 D CA -1.327 52.676 54.000 0.005 0.000 0.883 496 D CB 0.902 41.712 40.800 0.017 0.000 1.149 496 D HN 0.030 nan 8.370 nan 0.000 0.488 497 P HA -0.167 nan 4.420 nan 0.000 0.217 497 P C 0.871 178.185 177.300 0.023 0.000 1.148 497 P CA 1.442 64.550 63.100 0.014 0.000 0.834 497 P CB 0.063 31.767 31.700 0.006 0.000 0.783 498 R N -1.311 119.204 120.500 0.025 0.000 2.362 498 R HA 0.226 4.557 4.340 -0.015 0.000 0.227 498 R C 0.641 176.965 176.300 0.040 0.000 0.905 498 R CA -0.062 56.055 56.100 0.029 0.000 1.067 498 R CB -0.213 30.101 30.300 0.024 0.000 1.078 498 R HN 0.121 nan 8.270 nan 0.000 0.516 499 S N 1.005 116.734 115.700 0.049 0.000 2.681 499 S HA 0.148 4.609 4.470 -0.015 0.000 0.270 499 S C 0.972 175.622 174.600 0.084 0.000 1.209 499 S CA -0.865 57.375 58.200 0.067 0.000 0.988 499 S CB 1.407 64.651 63.200 0.075 0.000 1.006 499 S HN 0.276 nan 8.310 nan 0.000 0.558 500 K N 0.406 120.869 120.400 0.106 0.000 2.439 500 K HA 0.066 4.377 4.320 -0.015 0.000 0.197 500 K C 1.403 178.100 176.600 0.160 0.000 1.041 500 K CA 0.827 57.189 56.287 0.125 0.000 0.970 500 K CB -0.903 31.682 32.500 0.142 0.000 0.773 500 K HN 0.653 nan 8.250 nan 0.000 0.479 501 L N 0.052 121.377 121.223 0.170 0.000 2.558 501 L HA 0.068 4.399 4.340 -0.015 0.000 0.225 501 L C 0.737 177.700 176.870 0.156 0.000 1.128 501 L CA -0.033 54.935 54.840 0.213 0.000 0.868 501 L CB 0.196 42.392 42.059 0.227 0.000 1.006 501 L HN 0.144 nan 8.230 nan 0.000 0.454 502 c N -0.793 117.871 118.600 0.107 0.000 2.994 502 c HA 0.438 4.999 4.570 -0.015 0.000 0.250 502 c C 1.873 175.999 174.090 0.060 0.000 1.814 502 c CA -0.241 56.134 56.329 0.075 0.000 1.730 502 c CB -0.188 42.353 42.510 0.052 0.000 3.258 502 c HN 0.490 nan 8.230 nan 0.000 0.472 503 A N 0.386 123.246 122.820 0.067 0.000 1.924 503 A HA 0.226 4.537 4.320 -0.015 0.000 0.211 503 A C 1.598 179.203 177.584 0.035 0.000 1.198 503 A CA 0.954 53.022 52.037 0.050 0.000 0.657 503 A CB -0.194 18.840 19.000 0.058 0.000 0.852 503 A HN 0.525 nan 8.150 nan 0.000 0.454 504 L N 0.054 121.298 121.223 0.034 0.000 2.591 504 L HA 0.077 4.408 4.340 -0.015 0.000 0.228 504 L C 0.398 177.270 176.870 0.003 0.000 1.133 504 L CA -0.643 54.204 54.840 0.011 0.000 0.880 504 L CB -0.624 41.432 42.059 -0.006 0.000 1.033 504 L HN 0.292 nan 8.230 nan 0.000 0.450 505 c N 0.051 118.662 118.600 0.019 0.000 2.705 505 c HA 0.394 4.955 4.570 -0.015 0.000 0.365 505 c C 1.828 175.921 174.090 0.004 0.000 1.353 505 c CA 0.094 56.433 56.329 0.017 0.000 2.339 505 c CB 1.165 43.697 42.510 0.036 0.000 2.576 505 c HN 0.579 nan 8.230 nan 0.000 0.716 506 A N 0.847 123.666 122.820 -0.001 0.000 3.280 506 A HA 0.814 5.125 4.320 -0.015 0.000 0.203 506 A C 0.738 178.322 177.584 -0.001 0.000 2.143 506 A CA 0.800 52.833 52.037 -0.008 0.000 1.168 506 A CB -0.854 18.134 19.000 -0.021 0.000 1.267 506 A HN 1.792 nan 8.150 nan 0.000 0.436 507 G N -1.412 107.387 108.800 -0.002 0.000 2.345 507 G HA2 0.280 4.231 3.960 -0.015 0.000 0.285 507 G HA3 0.280 4.231 3.960 -0.015 0.000 0.285 507 G C -1.459 173.438 174.900 -0.005 0.000 1.297 507 G CA -0.131 44.966 45.100 -0.004 0.000 0.875 507 G HN 0.597 nan 8.290 nan 0.000 0.506 508 N N 0.666 119.362 118.700 -0.007 0.000 2.807 508 N HA 0.401 5.132 4.740 -0.015 0.000 0.259 508 N C 0.598 176.111 175.510 0.004 0.000 1.149 508 N CA 0.608 53.655 53.050 -0.004 0.000 1.042 508 N CB 0.276 38.758 38.487 -0.009 0.000 1.367 508 N HN 0.759 nan 8.380 nan 0.000 0.516 509 E N 2.003 122.208 120.200 0.010 0.000 2.883 509 E HA -0.274 4.067 4.350 -0.015 0.000 0.271 509 E C -1.203 175.404 176.600 0.013 0.000 1.049 509 E CA 1.162 57.571 56.400 0.016 0.000 0.817 509 E CB -1.140 28.571 29.700 0.020 0.000 1.407 509 E HN 0.657 nan 8.360 nan 0.000 0.434 510 E N -3.392 116.812 120.200 0.008 0.000 7.393 510 E HA -0.049 4.293 4.350 -0.015 0.000 0.240 510 E C 0.699 177.303 176.600 0.006 0.000 0.908 510 E CA 1.590 57.994 56.400 0.006 0.000 1.573 510 E CB -1.412 28.293 29.700 0.009 0.000 0.911 510 E HN 0.823 nan 8.360 nan 0.000 0.268 511 G N 2.655 111.457 108.800 0.004 0.000 3.288 511 G HA2 -0.175 3.776 3.960 -0.015 0.000 0.195 511 G HA3 -0.175 3.776 3.960 -0.015 0.000 0.195 511 G C 0.180 175.080 174.900 0.001 0.000 1.093 511 G CA 0.089 45.191 45.100 0.003 0.000 0.852 511 G HN 0.357 nan 8.290 nan 0.000 0.453 512 Q N 0.094 119.893 119.800 -0.001 0.000 2.194 512 Q HA 0.683 5.014 4.340 -0.015 0.000 0.245 512 Q C 0.281 176.276 176.000 -0.009 0.000 0.993 512 Q CA -1.047 54.753 55.803 -0.005 0.000 0.930 512 Q CB 1.576 30.310 28.738 -0.007 0.000 1.238 512 Q HN 0.306 nan 8.270 nan 0.000 0.486 513 L N 1.949 123.164 121.223 -0.013 0.000 3.184 513 L HA -0.231 4.100 4.340 -0.015 0.000 0.341 513 L C 0.258 177.117 176.870 -0.018 0.000 1.112 513 L CA 0.906 55.735 54.840 -0.018 0.000 0.842 513 L CB -0.558 41.485 42.059 -0.028 0.000 1.260 513 L HN 0.431 nan 8.230 nan 0.000 0.573 514 K N 3.392 123.785 120.400 -0.011 0.000 2.206 514 K HA 0.283 4.594 4.320 -0.015 0.000 0.264 514 K C 0.592 177.190 176.600 -0.003 0.000 0.967 514 K CA -0.387 55.897 56.287 -0.005 0.000 0.844 514 K CB 1.324 33.825 32.500 0.002 0.000 1.099 514 K HN 0.748 nan 8.250 nan 0.000 0.441 515 c N 2.171 120.773 118.600 0.003 0.000 5.538 515 c HA -0.213 4.348 4.570 -0.015 0.000 0.254 515 c C 0.671 174.756 174.090 -0.008 0.000 1.712 515 c CA 0.543 56.882 56.329 0.016 0.000 1.530 515 c CB -2.102 40.421 42.510 0.022 0.000 2.410 515 c HN 0.771 nan 8.230 nan 0.000 0.564 516 V N 3.786 123.675 119.914 -0.041 0.000 2.790 516 V HA 0.157 4.268 4.120 -0.015 0.000 0.304 516 V C -1.071 174.937 176.094 -0.143 0.000 1.142 516 V CA 0.917 63.170 62.300 -0.079 0.000 1.282 516 V CB 0.908 32.677 31.823 -0.089 0.000 0.877 516 V HN 0.473 nan 8.190 nan 0.000 0.504 517 P HA 0.150 nan 4.420 nan 0.000 0.235 517 P C -0.503 176.476 177.300 -0.535 0.000 1.720 517 P CA 0.431 63.432 63.100 -0.165 0.000 1.003 517 P CB -0.165 31.518 31.700 -0.028 0.000 1.968 518 N N -1.172 116.840 118.700 -1.146 0.000 3.356 518 N HA 0.078 4.809 4.740 -0.015 0.000 0.246 518 N C 0.785 175.702 175.510 -0.988 0.000 1.480 518 N CA -0.510 51.810 53.050 -1.216 0.000 0.877 518 N CB 0.071 38.302 38.487 -0.427 0.000 1.431 518 N HN -0.357 nan 8.380 nan 0.000 0.500 519 S N -0.710 114.752 115.700 -0.396 0.000 2.440 519 S HA -0.149 4.312 4.470 -0.015 0.000 0.240 519 S C 1.292 175.843 174.600 -0.082 0.000 1.014 519 S CA 1.513 59.674 58.200 -0.065 0.000 0.980 519 S CB -0.575 62.645 63.200 0.033 0.000 0.775 519 S HN 0.628 nan 8.310 nan 0.000 0.499 520 S N 0.649 116.260 115.700 -0.148 0.000 2.653 520 S HA 0.046 4.507 4.470 -0.015 0.000 0.233 520 S C 0.380 174.928 174.600 -0.085 0.000 0.970 520 S CA 0.228 58.371 58.200 -0.094 0.000 0.947 520 S CB -0.034 63.107 63.200 -0.098 0.000 0.771 520 S HN 0.318 nan 8.310 nan 0.000 0.538 521 E N 1.277 121.418 120.200 -0.098 0.000 2.402 521 E HA 0.310 4.651 4.350 -0.015 0.000 0.244 521 E C 0.488 177.110 176.600 0.036 0.000 0.945 521 E CA -0.409 55.969 56.400 -0.038 0.000 0.774 521 E CB 0.715 30.379 29.700 -0.061 0.000 1.296 521 E HN 0.243 nan 8.360 nan 0.000 0.414 522 R N 1.369 121.882 120.500 0.021 0.000 2.293 522 R HA -0.228 4.104 4.340 -0.015 0.000 0.228 522 R C 0.918 177.225 176.300 0.013 0.000 1.105 522 R CA 1.811 57.919 56.100 0.013 0.000 0.860 522 R CB -0.395 29.891 30.300 -0.023 0.000 0.923 522 R HN 0.260 nan 8.270 nan 0.000 0.414 523 L N 0.975 122.192 121.223 -0.009 0.000 2.912 523 L HA 0.076 4.407 4.340 -0.015 0.000 0.246 523 L C -0.204 176.706 176.870 0.068 0.000 1.371 523 L CA 0.620 55.442 54.840 -0.030 0.000 1.196 523 L CB -1.306 40.715 42.059 -0.063 0.000 1.596 523 L HN 0.185 nan 8.230 nan 0.000 0.429 524 Y N -0.690 119.592 120.300 -0.030 0.000 2.524 524 Y HA 0.752 5.293 4.550 -0.015 0.000 0.344 524 Y C 0.755 176.669 175.900 0.023 0.000 1.012 524 Y CA -0.492 57.608 58.100 0.000 0.000 1.068 524 Y CB 1.599 40.063 38.460 0.006 0.000 1.249 524 Y HN 0.294 nan 8.280 nan 0.000 0.468 525 G N 2.616 110.840 108.800 -0.961 0.000 2.828 525 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.463 525 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.463 525 G C -0.405 174.357 174.900 -0.230 0.000 1.394 525 G CA 0.092 44.778 45.100 -0.690 0.000 0.862 525 G HN 0.869 nan 8.290 nan 0.000 0.540 526 Y N 0.432 120.634 120.300 -0.164 0.000 2.556 526 Y HA -0.044 4.497 4.550 -0.015 0.000 0.290 526 Y C 3.160 179.045 175.900 -0.024 0.000 1.149 526 Y CA 2.015 60.068 58.100 -0.078 0.000 1.329 526 Y CB -0.460 37.935 38.460 -0.109 0.000 0.975 526 Y HN 0.566 nan 8.280 nan 0.000 0.561 527 T N -1.452 113.180 114.554 0.130 0.000 2.814 527 T HA -0.029 4.312 4.350 -0.015 0.000 0.254 527 T C 2.294 177.024 174.700 0.050 0.000 1.037 527 T CA 1.216 63.392 62.100 0.127 0.000 1.143 527 T CB -0.744 68.210 68.868 0.144 0.000 0.866 527 T HN 0.472 nan 8.240 nan 0.000 0.431 528 G N 0.804 109.600 108.800 -0.006 0.000 2.511 528 G HA2 0.147 4.098 3.960 -0.015 0.000 0.217 528 G HA3 0.147 4.098 3.960 -0.015 0.000 0.217 528 G C 1.718 176.560 174.900 -0.098 0.000 1.133 528 G CA 0.726 45.777 45.100 -0.082 0.000 0.792 528 G HN 0.544 nan 8.290 nan 0.000 0.539 529 A N 0.323 123.107 122.820 -0.060 0.000 1.969 529 A HA 0.153 4.465 4.320 -0.015 0.000 0.218 529 A C 2.020 179.550 177.584 -0.090 0.000 1.169 529 A CA 1.152 53.142 52.037 -0.078 0.000 0.635 529 A CB -0.396 18.565 19.000 -0.064 0.000 0.810 529 A HN 0.391 nan 8.150 nan 0.000 0.445 530 F N -0.153 119.697 119.950 -0.166 0.000 2.512 530 F HA 0.128 4.646 4.527 -0.015 0.000 0.296 530 F C 2.171 177.824 175.800 -0.245 0.000 1.110 530 F CA 0.986 58.873 58.000 -0.188 0.000 1.446 530 F CB -0.070 38.867 39.000 -0.104 0.000 1.092 530 F HN 0.140 nan 8.300 nan 0.000 0.554 531 R N -0.641 119.743 120.500 -0.193 0.000 2.062 531 R HA -0.149 4.182 4.340 -0.015 0.000 0.226 531 R C 2.587 178.677 176.300 -0.350 0.000 1.125 531 R CA 1.396 57.167 56.100 -0.547 0.000 0.966 531 R CB -1.185 28.558 30.300 -0.928 0.000 0.861 531 R HN 0.476 nan 8.270 nan 0.000 0.433 532 c N 1.079 119.518 118.600 -0.268 0.000 2.403 532 c HA -0.138 4.423 4.570 -0.015 0.000 0.277 532 c C 2.525 176.495 174.090 -0.200 0.000 1.248 532 c CA 1.115 57.324 56.329 -0.200 0.000 1.762 532 c CB -1.059 41.352 42.510 -0.165 0.000 2.014 532 c HN 0.608 nan 8.230 nan 0.000 0.486 533 L N 1.691 122.754 121.223 -0.266 0.000 2.168 533 L HA 0.330 4.661 4.340 -0.015 0.000 0.203 533 L C 2.579 179.345 176.870 -0.173 0.000 1.078 533 L CA 2.322 57.005 54.840 -0.262 0.000 0.780 533 L CB -1.204 40.619 42.059 -0.393 0.000 0.939 533 L HN 0.254 nan 8.230 nan 0.000 0.451 534 A N -0.533 122.141 122.820 -0.243 0.000 1.933 534 A HA -0.170 4.141 4.320 -0.015 0.000 0.218 534 A C 1.872 179.529 177.584 0.122 0.000 1.175 534 A CA 1.617 53.691 52.037 0.061 0.000 0.628 534 A CB -0.639 18.475 19.000 0.190 0.000 0.814 534 A HN 0.615 nan 8.150 nan 0.000 0.444 535 E N 0.601 120.812 120.200 0.018 0.000 2.311 535 E HA 0.063 4.404 4.350 -0.015 0.000 0.198 535 E C -0.570 176.028 176.600 -0.003 0.000 1.115 535 E CA -0.396 56.020 56.400 0.026 0.000 1.140 535 E CB -0.212 29.476 29.700 -0.021 0.000 1.204 535 E HN 0.463 nan 8.360 nan 0.000 0.446 536 N N 0.088 118.786 118.700 -0.003 0.000 2.716 536 N HA -0.189 4.542 4.740 -0.015 0.000 0.250 536 N C 0.418 175.908 175.510 -0.034 0.000 1.033 536 N CA 0.481 53.521 53.050 -0.016 0.000 0.727 536 N CB -1.203 37.283 38.487 -0.002 0.000 0.950 536 N HN 0.155 nan 8.380 nan 0.000 0.541 537 V N -1.363 118.516 119.914 -0.059 0.000 2.627 537 V HA 0.204 4.315 4.120 -0.015 0.000 0.239 537 V C 1.655 177.702 176.094 -0.078 0.000 1.077 537 V CA 1.631 63.894 62.300 -0.063 0.000 1.103 537 V CB 0.245 32.023 31.823 -0.076 0.000 0.802 537 V HN 0.454 nan 8.190 nan 0.000 0.482 538 G N -0.806 107.924 108.800 -0.117 0.000 2.432 538 G HA2 0.360 4.311 3.960 -0.015 0.000 0.331 538 G HA3 0.360 4.311 3.960 -0.015 0.000 0.331 538 G C -0.204 174.611 174.900 -0.143 0.000 1.170 538 G CA -0.203 44.807 45.100 -0.150 0.000 0.943 538 G HN 0.173 nan 8.290 nan 0.000 0.483 539 D N -0.683 119.639 120.400 -0.130 0.000 2.317 539 D HA -0.024 4.607 4.640 -0.015 0.000 0.211 539 D C 0.690 176.912 176.300 -0.129 0.000 0.966 539 D CA 1.016 54.962 54.000 -0.089 0.000 0.876 539 D CB 0.933 41.712 40.800 -0.036 0.000 0.927 539 D HN 0.136 nan 8.370 nan 0.000 0.519 540 V N -0.710 119.056 119.914 -0.247 0.000 3.178 540 V HA 0.666 4.777 4.120 -0.015 0.000 0.302 540 V C -1.879 173.858 176.094 -0.596 0.000 1.262 540 V CA -0.737 61.340 62.300 -0.373 0.000 1.030 540 V CB 2.294 33.905 31.823 -0.352 0.000 1.074 540 V HN 0.026 nan 8.190 nan 0.000 0.438 541 A N 4.029 126.444 122.820 -0.675 0.000 2.449 541 A HA 0.915 5.226 4.320 -0.015 0.000 0.302 541 A C -1.617 175.555 177.584 -0.686 0.000 1.048 541 A CA -0.422 51.242 52.037 -0.623 0.000 0.708 541 A CB 1.481 20.264 19.000 -0.361 0.000 1.274 541 A HN 0.805 nan 8.150 nan 0.000 0.410 542 F N 2.249 122.199 119.950 0.000 0.000 2.347 542 F HA 0.561 5.080 4.527 -0.015 0.000 0.366 542 F C 0.588 176.411 175.800 0.038 0.000 1.107 542 F CA -0.393 57.659 58.000 0.086 0.000 1.058 542 F CB 1.744 40.855 39.000 0.184 0.000 1.236 542 F HN 0.615 nan 8.300 nan 0.000 0.456 543 V N -0.257 119.776 119.914 0.198 0.000 3.189 543 V HA 0.613 4.724 4.120 -0.015 0.000 0.312 543 V C -1.121 175.160 176.094 0.313 0.000 1.452 543 V CA -1.484 60.917 62.300 0.168 0.000 1.006 543 V CB 1.701 33.652 31.823 0.214 0.000 1.083 543 V HN 0.508 nan 8.190 nan 0.000 0.481 544 K N -0.262 120.352 120.400 0.356 0.000 2.110 544 K HA 0.475 4.786 4.320 -0.015 0.000 0.263 544 K C 0.537 177.206 176.600 0.115 0.000 0.975 544 K CA 0.358 56.730 56.287 0.142 0.000 0.895 544 K CB 1.552 33.816 32.500 -0.393 0.000 1.060 544 K HN 0.849 nan 8.250 nan 0.000 0.448 545 D N 1.579 122.060 120.400 0.135 0.000 2.190 545 D HA -0.225 4.406 4.640 -0.015 0.000 0.200 545 D C 1.164 177.485 176.300 0.035 0.000 0.992 545 D CA 1.161 55.217 54.000 0.092 0.000 0.854 545 D CB -0.123 40.724 40.800 0.080 0.000 0.936 545 D HN 0.295 nan 8.370 nan 0.000 0.462 546 V N 0.108 120.013 119.914 -0.014 0.000 2.970 546 V HA -0.156 3.955 4.120 -0.015 0.000 0.260 546 V C 2.424 178.453 176.094 -0.108 0.000 1.100 546 V CA 1.735 63.995 62.300 -0.067 0.000 1.122 546 V CB -0.876 30.884 31.823 -0.105 0.000 0.721 546 V HN 0.348 nan 8.190 nan 0.000 0.483 547 T N 0.542 115.041 114.554 -0.093 0.000 2.833 547 T HA -0.130 4.211 4.350 -0.015 0.000 0.269 547 T C 1.934 176.455 174.700 -0.299 0.000 1.054 547 T CA 1.597 63.613 62.100 -0.140 0.000 1.135 547 T CB -0.091 68.792 68.868 0.025 0.000 0.869 547 T HN 0.363 nan 8.240 nan 0.000 0.466 548 V N 1.947 121.792 119.914 -0.115 0.000 2.229 548 V HA -0.034 4.077 4.120 -0.015 0.000 0.243 548 V C 1.354 177.374 176.094 -0.123 0.000 1.042 548 V CA 1.094 63.359 62.300 -0.059 0.000 1.000 548 V CB -0.835 31.102 31.823 0.190 0.000 0.637 548 V HN 0.492 nan 8.190 nan 0.000 0.446 549 L N 0.007 121.205 121.223 -0.042 0.000 2.583 549 L HA 0.552 4.883 4.340 -0.015 0.000 0.239 549 L C 0.233 177.053 176.870 -0.083 0.000 1.347 549 L CA 0.880 55.700 54.840 -0.034 0.000 1.246 549 L CB -0.537 41.525 42.059 0.005 0.000 1.496 549 L HN 0.288 nan 8.230 nan 0.000 0.413 550 D N 0.640 120.953 120.400 -0.146 0.000 3.783 550 D HA -0.070 4.561 4.640 -0.015 0.000 0.249 550 D C -0.028 176.146 176.300 -0.210 0.000 1.271 550 D CA 0.150 54.059 54.000 -0.150 0.000 0.818 550 D CB 0.290 41.004 40.800 -0.143 0.000 1.715 550 D HN 0.530 nan 8.370 nan 0.000 0.497 551 N N 0.352 118.893 118.700 -0.264 0.000 1.856 551 N HA -0.056 4.675 4.740 -0.015 0.000 0.223 551 N C -0.244 175.106 175.510 -0.267 0.000 1.438 551 N CA 0.511 53.360 53.050 -0.335 0.000 0.693 551 N CB 0.866 39.014 38.487 -0.564 0.000 1.051 551 N HN 0.224 nan 8.380 nan 0.000 0.563 552 T N -2.228 112.239 114.554 -0.145 0.000 2.841 552 T HA 0.520 4.861 4.350 -0.015 0.000 0.276 552 T C -0.403 174.297 174.700 -0.001 0.000 1.003 552 T CA 0.137 62.244 62.100 0.012 0.000 0.995 552 T CB 1.404 70.367 68.868 0.160 0.000 1.260 552 T HN 0.055 nan 8.240 nan 0.000 0.581 553 D N -0.387 120.038 120.400 0.041 0.000 2.835 553 D HA 0.046 4.677 4.640 -0.015 0.000 0.230 553 D C 0.790 177.081 176.300 -0.014 0.000 1.130 553 D CA 1.193 55.202 54.000 0.015 0.000 0.738 553 D CB -1.786 39.016 40.800 0.004 0.000 1.090 553 D HN 1.494 nan 8.370 nan 0.000 0.433 554 G N 0.367 109.154 108.800 -0.022 0.000 2.338 554 G HA2 -0.406 3.545 3.960 -0.015 0.000 0.296 554 G HA3 -0.406 3.545 3.960 -0.015 0.000 0.296 554 G C 0.613 175.468 174.900 -0.077 0.000 1.040 554 G CA 0.820 45.889 45.100 -0.052 0.000 1.004 554 G HN 0.619 nan 8.290 nan 0.000 0.509 555 K N -0.627 119.713 120.400 -0.100 0.000 2.517 555 K HA 0.294 4.605 4.320 -0.015 0.000 0.210 555 K C 1.899 178.402 176.600 -0.161 0.000 1.166 555 K CA 0.649 56.870 56.287 -0.110 0.000 1.030 555 K CB 0.015 32.462 32.500 -0.087 0.000 0.974 555 K HN 0.405 nan 8.250 nan 0.000 0.585 556 G N 0.605 109.264 108.800 -0.235 0.000 2.792 556 G HA2 -0.061 3.890 3.960 -0.015 0.000 0.147 556 G HA3 -0.061 3.890 3.960 -0.015 0.000 0.147 556 G C 0.630 175.334 174.900 -0.327 0.000 1.838 556 G CA 0.932 45.820 45.100 -0.353 0.000 0.980 556 G HN 0.229 nan 8.290 nan 0.000 0.436 557 T N -0.564 113.684 114.554 -0.510 0.000 2.312 557 T HA 0.264 4.606 4.350 -0.015 0.000 0.175 557 T C 1.218 175.739 174.700 -0.298 0.000 0.727 557 T CA 0.080 62.001 62.100 -0.299 0.000 1.333 557 T CB -0.161 68.654 68.868 -0.088 0.000 2.928 557 T HN 0.439 nan 8.240 nan 0.000 0.403 558 E N 1.182 121.203 120.200 -0.298 0.000 4.213 558 E HA 0.045 4.386 4.350 -0.015 0.000 0.562 558 E C 1.976 178.442 176.600 -0.224 0.000 0.538 558 E CA -0.246 56.064 56.400 -0.150 0.000 3.571 558 E CB -0.036 29.709 29.700 0.076 0.000 2.299 558 E HN 0.407 nan 8.360 nan 0.000 0.416 559 Q N 1.528 121.293 119.800 -0.059 0.000 2.187 559 Q HA -0.131 4.200 4.340 -0.015 0.000 0.199 559 Q C 1.935 177.941 176.000 0.010 0.000 0.957 559 Q CA 1.382 57.177 55.803 -0.013 0.000 0.857 559 Q CB -0.423 28.357 28.738 0.069 0.000 0.929 559 Q HN 0.818 nan 8.270 nan 0.000 0.453 560 W N 0.629 121.965 121.300 0.061 0.000 2.409 560 W HA 0.255 4.906 4.660 -0.015 0.000 0.299 560 W C 1.374 177.962 176.519 0.116 0.000 1.203 560 W CA 0.811 58.207 57.345 0.084 0.000 1.298 560 W CB -0.759 28.754 29.460 0.089 0.000 1.127 560 W HN 0.171 nan 8.180 nan 0.000 0.528 561 A N 1.632 123.785 122.820 -1.112 0.000 2.276 561 A HA 0.099 4.410 4.320 -0.015 0.000 0.212 561 A C 0.967 178.310 177.584 -0.401 0.000 1.230 561 A CA 0.228 51.658 52.037 -1.012 0.000 0.844 561 A CB -0.476 17.438 19.000 -1.811 0.000 0.860 561 A HN 0.004 nan 8.150 nan 0.000 0.486 562 K N -0.067 120.195 120.400 -0.231 0.000 2.240 562 K HA 0.219 4.530 4.320 -0.015 0.000 0.237 562 K C -0.194 176.390 176.600 -0.026 0.000 1.027 562 K CA -0.839 55.377 56.287 -0.117 0.000 0.937 562 K CB 0.100 32.542 32.500 -0.097 0.000 1.171 562 K HN 0.132 nan 8.250 nan 0.000 0.479 563 D N 0.560 120.950 120.400 -0.016 0.000 2.755 563 D HA -0.200 4.431 4.640 -0.015 0.000 0.228 563 D C -0.445 175.875 176.300 0.034 0.000 1.172 563 D CA 0.961 54.965 54.000 0.007 0.000 0.630 563 D CB -1.133 39.670 40.800 0.006 0.000 1.040 563 D HN 0.215 nan 8.370 nan 0.000 0.418 564 L N -2.609 118.653 121.223 0.064 0.000 2.404 564 L HA 0.484 4.815 4.340 -0.015 0.000 0.272 564 L C 0.237 177.196 176.870 0.149 0.000 0.980 564 L CA -1.011 53.901 54.840 0.121 0.000 0.836 564 L CB 1.387 43.602 42.059 0.260 0.000 1.238 564 L HN -0.316 nan 8.230 nan 0.000 0.408 565 K N 1.172 121.625 120.400 0.088 0.000 2.332 565 K HA 0.300 4.611 4.320 -0.015 0.000 0.246 565 K C 0.452 177.176 176.600 0.206 0.000 1.066 565 K CA -0.418 55.929 56.287 0.099 0.000 0.898 565 K CB 0.621 33.143 32.500 0.036 0.000 1.192 565 K HN 0.649 nan 8.250 nan 0.000 0.509 566 L N -0.131 121.192 121.223 0.166 0.000 2.388 566 L HA 0.201 4.532 4.340 -0.015 0.000 0.209 566 L C 1.649 178.625 176.870 0.176 0.000 1.061 566 L CA 1.341 56.316 54.840 0.225 0.000 0.834 566 L CB -0.326 41.816 42.059 0.139 0.000 1.029 566 L HN 0.778 nan 8.230 nan 0.000 0.473 567 G N -1.217 107.637 108.800 0.090 0.000 2.776 567 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.209 567 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.209 567 G C 0.922 175.829 174.900 0.011 0.000 1.145 567 G CA 0.679 45.812 45.100 0.054 0.000 0.791 567 G HN 0.412 nan 8.290 nan 0.000 0.530 568 D N -0.840 119.548 120.400 -0.021 0.000 2.271 568 D HA 0.139 4.770 4.640 -0.015 0.000 0.206 568 D C 0.674 176.758 176.300 -0.360 0.000 0.967 568 D CA 0.192 54.066 54.000 -0.210 0.000 0.867 568 D CB 0.173 40.789 40.800 -0.306 0.000 0.960 568 D HN 0.268 nan 8.370 nan 0.000 0.509 569 F N -0.048 119.932 119.950 0.050 0.000 2.544 569 F HA 0.556 5.074 4.527 -0.015 0.000 0.378 569 F C 0.496 176.317 175.800 0.034 0.000 1.112 569 F CA -0.822 57.197 58.000 0.032 0.000 1.115 569 F CB 1.122 40.155 39.000 0.055 0.000 1.436 569 F HN -0.366 nan 8.300 nan 0.000 0.496 570 E N -0.288 120.077 120.200 0.274 0.000 2.416 570 E HA 0.430 4.771 4.350 -0.015 0.000 0.280 570 E C -1.856 174.820 176.600 0.126 0.000 1.055 570 E CA -0.687 55.807 56.400 0.156 0.000 0.825 570 E CB 1.747 31.510 29.700 0.105 0.000 1.312 570 E HN 0.257 nan 8.360 nan 0.000 0.452 571 L N 1.007 122.292 121.223 0.102 0.000 2.569 571 L HA 0.545 4.876 4.340 -0.015 0.000 0.247 571 L C -0.758 176.165 176.870 0.089 0.000 1.135 571 L CA -0.556 54.339 54.840 0.091 0.000 0.812 571 L CB 0.667 42.778 42.059 0.086 0.000 1.431 571 L HN 0.462 nan 8.230 nan 0.000 0.499 572 L N 0.550 121.826 121.223 0.087 0.000 2.518 572 L HA 0.399 4.730 4.340 -0.015 0.000 0.262 572 L C -1.052 175.822 176.870 0.006 0.000 0.982 572 L CA -0.246 54.661 54.840 0.111 0.000 0.873 572 L CB 0.706 42.892 42.059 0.212 0.000 1.198 572 L HN 0.581 nan 8.230 nan 0.000 0.427 573 c N 3.694 122.289 118.600 -0.008 0.000 2.536 573 c HA 0.281 4.842 4.570 -0.015 0.000 0.396 573 c C 1.956 175.902 174.090 -0.239 0.000 1.279 573 c CA -0.948 55.315 56.329 -0.111 0.000 2.148 573 c CB 0.556 43.049 42.510 -0.030 0.000 2.584 573 c HN 0.708 nan 8.230 nan 0.000 0.579 574 L N 2.515 123.485 121.223 -0.421 0.000 2.265 574 L HA -0.058 4.273 4.340 -0.015 0.000 0.215 574 L C 2.297 179.115 176.870 -0.086 0.000 1.117 574 L CA 1.362 55.917 54.840 -0.476 0.000 0.782 574 L CB -1.058 40.760 42.059 -0.401 0.000 0.914 574 L HN 0.767 nan 8.230 nan 0.000 0.441 575 N N 0.059 118.726 118.700 -0.054 0.000 2.485 575 N HA -0.069 4.662 4.740 -0.015 0.000 0.199 575 N C 1.485 177.031 175.510 0.059 0.000 1.236 575 N CA 0.795 53.853 53.050 0.013 0.000 0.852 575 N CB 0.162 38.651 38.487 0.002 0.000 1.018 575 N HN 0.425 nan 8.380 nan 0.000 0.457 576 G N -0.013 108.851 108.800 0.107 0.000 2.412 576 G HA2 -0.405 3.546 3.960 -0.015 0.000 0.252 576 G HA3 -0.405 3.546 3.960 -0.015 0.000 0.252 576 G C 0.636 175.601 174.900 0.109 0.000 1.038 576 G CA 1.406 46.593 45.100 0.146 0.000 0.628 576 G HN 0.615 nan 8.290 nan 0.000 0.531 577 T N -1.148 113.449 114.554 0.072 0.000 2.753 577 T HA 0.614 4.955 4.350 -0.015 0.000 0.309 577 T C 0.290 175.029 174.700 0.064 0.000 1.043 577 T CA 0.584 62.720 62.100 0.060 0.000 0.964 577 T CB 0.923 69.817 68.868 0.043 0.000 1.206 577 T HN 1.452 nan 8.240 nan 0.000 0.528 578 R N -0.263 120.271 120.500 0.056 0.000 2.868 578 R HA 0.431 4.762 4.340 -0.015 0.000 0.262 578 R C -1.371 174.960 176.300 0.052 0.000 1.163 578 R CA -1.140 54.996 56.100 0.060 0.000 1.105 578 R CB 1.118 31.462 30.300 0.073 0.000 1.270 578 R HN 0.783 nan 8.270 nan 0.000 0.437 579 K N 1.450 121.882 120.400 0.052 0.000 2.378 579 K HA 0.628 4.939 4.320 -0.015 0.000 0.244 579 K C -2.986 173.649 176.600 0.058 0.000 1.039 579 K CA -2.302 54.014 56.287 0.049 0.000 0.863 579 K CB 1.230 33.754 32.500 0.040 0.000 1.326 579 K HN 0.160 nan 8.250 nan 0.000 0.460 580 P HA -0.035 nan 4.420 nan 0.000 0.269 580 P C 0.894 178.237 177.300 0.072 0.000 1.211 580 P CA -0.256 62.885 63.100 0.069 0.000 0.781 580 P CB 0.346 32.079 31.700 0.056 0.000 0.877 581 V N 0.790 120.759 119.914 0.091 0.000 3.140 581 V HA -0.193 3.918 4.120 -0.015 0.000 0.269 581 V C 1.944 178.070 176.094 0.054 0.000 1.149 581 V CA 2.050 64.400 62.300 0.084 0.000 1.162 581 V CB -1.604 30.285 31.823 0.109 0.000 0.756 581 V HN 0.667 nan 8.190 nan 0.000 0.523 582 T N 0.197 114.778 114.554 0.045 0.000 2.698 582 T HA -0.112 4.229 4.350 -0.015 0.000 0.260 582 T C 1.255 175.964 174.700 0.015 0.000 1.044 582 T CA 1.057 63.172 62.100 0.027 0.000 1.149 582 T CB -0.182 68.701 68.868 0.025 0.000 0.864 582 T HN 0.575 nan 8.240 nan 0.000 0.419 583 E N 1.315 121.527 120.200 0.020 0.000 2.528 583 E HA 0.300 4.641 4.350 -0.015 0.000 0.237 583 E C 1.404 178.009 176.600 0.010 0.000 1.408 583 E CA -0.355 56.052 56.400 0.012 0.000 1.571 583 E CB -0.055 29.657 29.700 0.021 0.000 1.395 583 E HN 0.381 nan 8.360 nan 0.000 0.438 584 A N 0.716 123.535 122.820 -0.002 0.000 2.172 584 A HA -0.181 4.130 4.320 -0.015 0.000 0.216 584 A C 1.761 179.271 177.584 -0.124 0.000 1.154 584 A CA 0.882 52.910 52.037 -0.016 0.000 0.701 584 A CB -0.031 18.964 19.000 -0.007 0.000 0.789 584 A HN 0.269 nan 8.150 nan 0.000 0.465 585 E N 0.054 120.175 120.200 -0.132 0.000 2.371 585 E HA -0.034 4.307 4.350 -0.015 0.000 0.194 585 E C 0.833 177.391 176.600 -0.070 0.000 1.012 585 E CA 0.803 57.069 56.400 -0.222 0.000 0.860 585 E CB 0.072 29.697 29.700 -0.125 0.000 0.811 585 E HN 0.665 nan 8.360 nan 0.000 0.502 586 S N -0.380 115.330 115.700 0.017 0.000 2.581 586 S HA 0.329 4.790 4.470 -0.015 0.000 0.245 586 S C -0.207 174.452 174.600 0.099 0.000 1.115 586 S CA -0.807 57.436 58.200 0.072 0.000 1.093 586 S CB 0.356 63.577 63.200 0.036 0.000 0.853 586 S HN 0.197 nan 8.310 nan 0.000 0.479 587 c N 1.690 120.399 118.600 0.181 0.000 2.616 587 c HA 0.445 5.007 4.570 -0.015 0.000 0.393 587 c C -0.836 173.369 174.090 0.192 0.000 0.810 587 c CA -0.232 56.172 56.329 0.125 0.000 1.138 587 c CB -1.379 41.171 42.510 0.068 0.000 1.393 587 c HN 1.037 nan 8.230 nan 0.000 0.583 588 H N 1.659 120.694 119.070 -0.058 0.000 3.003 588 H HA 0.775 5.322 4.556 -0.015 0.000 0.327 588 H C -0.750 174.515 175.328 -0.105 0.000 1.353 588 H CA -1.080 54.937 56.048 -0.051 0.000 1.142 588 H CB 0.324 30.084 29.762 -0.004 0.000 1.864 588 H HN 0.214 nan 8.280 nan 0.000 0.529 589 L N 0.891 122.014 121.223 -0.167 0.000 2.638 589 L HA 0.331 4.662 4.340 -0.015 0.000 0.158 589 L C -1.591 175.111 176.870 -0.279 0.000 1.081 589 L CA -1.552 53.136 54.840 -0.252 0.000 1.434 589 L CB -0.953 41.053 42.059 -0.088 0.000 2.076 589 L HN 0.704 nan 8.230 nan 0.000 0.470 590 P HA 0.170 nan 4.420 nan 0.000 0.306 590 P C -1.167 176.170 177.300 0.061 0.000 1.309 590 P CA -0.247 62.824 63.100 -0.048 0.000 0.759 590 P CB 0.904 32.638 31.700 0.056 0.000 1.314 591 V N 0.218 120.144 119.914 0.021 0.000 2.370 591 V HA 0.380 4.491 4.120 -0.015 0.000 0.279 591 V C 0.819 176.754 176.094 -0.266 0.000 1.029 591 V CA -0.756 61.508 62.300 -0.059 0.000 0.870 591 V CB 0.271 32.056 31.823 -0.065 0.000 0.984 591 V HN 0.694 nan 8.190 nan 0.000 0.451 592 A N 8.381 130.941 122.820 -0.433 0.000 2.531 592 A HA 0.516 4.827 4.320 -0.015 0.000 0.236 592 A C -2.356 174.902 177.584 -0.543 0.000 1.062 592 A CA -0.446 51.212 52.037 -0.632 0.000 0.760 592 A CB -0.200 18.005 19.000 -1.325 0.000 0.995 592 A HN 0.671 nan 8.150 nan 0.000 0.501 593 P HA 0.332 nan 4.420 nan 0.000 0.285 593 P C -0.717 176.547 177.300 -0.060 0.000 1.280 593 P CA -0.944 61.945 63.100 -0.352 0.000 0.862 593 P CB 0.967 32.409 31.700 -0.430 0.000 1.153 594 N N 0.473 119.211 118.700 0.064 0.000 2.515 594 N HA 0.176 4.907 4.740 -0.015 0.000 0.279 594 N C -0.133 175.642 175.510 0.441 0.000 1.164 594 N CA -0.225 52.965 53.050 0.232 0.000 0.982 594 N CB 0.227 38.836 38.487 0.203 0.000 1.170 594 N HN 0.468 nan 8.380 nan 0.000 0.474 595 H N 0.258 119.452 119.070 0.207 0.000 2.790 595 H HA 0.387 4.934 4.556 -0.015 0.000 0.358 595 H C -0.048 175.399 175.328 0.197 0.000 1.103 595 H CA -0.199 55.968 56.048 0.199 0.000 1.426 595 H CB 0.455 30.328 29.762 0.185 0.000 1.424 595 H HN 0.543 nan 8.280 nan 0.000 0.599 596 A N 2.265 125.213 122.820 0.214 0.000 2.515 596 A HA 0.529 4.840 4.320 -0.015 0.000 0.296 596 A C -0.861 176.766 177.584 0.072 0.000 1.094 596 A CA -0.754 51.334 52.037 0.085 0.000 0.718 596 A CB 1.208 20.054 19.000 -0.256 0.000 1.307 596 A HN 0.473 nan 8.150 nan 0.000 0.408 597 V N 1.504 121.487 119.914 0.115 0.000 2.488 597 V HA 0.354 4.465 4.120 -0.015 0.000 0.277 597 V C -0.012 176.071 176.094 -0.018 0.000 1.046 597 V CA 0.021 62.383 62.300 0.103 0.000 0.986 597 V CB 1.043 33.033 31.823 0.279 0.000 0.989 597 V HN 0.619 nan 8.190 nan 0.000 0.475 598 V N 4.777 124.632 119.914 -0.098 0.000 2.667 598 V HA 0.836 4.947 4.120 -0.015 0.000 0.308 598 V C 0.066 176.084 176.094 -0.126 0.000 1.048 598 V CA 0.085 62.321 62.300 -0.105 0.000 0.928 598 V CB 2.168 33.925 31.823 -0.110 0.000 1.004 598 V HN 0.986 nan 8.190 nan 0.000 0.444 599 S N 2.929 118.581 115.700 -0.082 0.000 2.694 599 S HA 0.529 4.990 4.470 -0.015 0.000 0.273 599 S C -1.209 173.369 174.600 -0.037 0.000 1.180 599 S CA -0.854 57.304 58.200 -0.069 0.000 0.864 599 S CB 1.391 64.567 63.200 -0.041 0.000 1.198 599 S HN 0.647 nan 8.310 nan 0.000 0.499 600 R N 0.955 121.443 120.500 -0.020 0.000 2.441 600 R HA 0.356 4.687 4.340 -0.015 0.000 0.284 600 R C 1.076 177.382 176.300 0.011 0.000 1.070 600 R CA -0.285 55.812 56.100 -0.005 0.000 1.047 600 R CB 0.383 30.686 30.300 0.004 0.000 1.016 600 R HN 0.577 nan 8.270 nan 0.000 0.477 601 I N 2.790 123.365 120.570 0.008 0.000 2.399 601 I HA -0.307 3.855 4.170 -0.015 0.000 0.254 601 I C 1.348 177.482 176.117 0.029 0.000 1.146 601 I CA 1.931 63.240 61.300 0.015 0.000 1.412 601 I CB -0.371 37.628 38.000 -0.002 0.000 1.076 601 I HN 0.744 nan 8.210 nan 0.000 0.432 602 D N -0.882 119.536 120.400 0.030 0.000 2.149 602 D HA -0.182 4.449 4.640 -0.015 0.000 0.201 602 D C 1.800 178.137 176.300 0.062 0.000 0.972 602 D CA 0.998 55.026 54.000 0.046 0.000 0.835 602 D CB -0.366 40.460 40.800 0.043 0.000 0.966 602 D HN 0.114 nan 8.370 nan 0.000 0.476 603 K N 0.443 120.879 120.400 0.060 0.000 2.418 603 K HA 0.113 4.424 4.320 -0.015 0.000 0.195 603 K C 2.065 178.729 176.600 0.106 0.000 1.035 603 K CA 0.039 56.380 56.287 0.090 0.000 1.003 603 K CB -0.073 32.473 32.500 0.076 0.000 0.793 603 K HN 0.187 nan 8.250 nan 0.000 0.494 604 V N 1.837 121.798 119.914 0.078 0.000 2.231 604 V HA -0.356 3.755 4.120 -0.015 0.000 0.250 604 V C 2.440 178.589 176.094 0.092 0.000 1.058 604 V CA 2.347 64.692 62.300 0.076 0.000 1.022 604 V CB -0.975 30.884 31.823 0.059 0.000 0.640 604 V HN 0.314 nan 8.190 nan 0.000 0.445 605 A N -0.393 122.487 122.820 0.099 0.000 1.869 605 A HA -0.376 3.935 4.320 -0.015 0.000 0.218 605 A C 2.140 179.798 177.584 0.123 0.000 1.203 605 A CA 2.790 54.890 52.037 0.105 0.000 0.638 605 A CB -1.097 17.968 19.000 0.108 0.000 0.831 605 A HN 0.808 nan 8.150 nan 0.000 0.450 606 H N -0.943 118.158 119.070 0.052 0.000 2.423 606 H HA -0.034 4.514 4.556 -0.014 0.000 0.297 606 H C 1.709 177.078 175.328 0.068 0.000 1.075 606 H CA 1.562 57.640 56.048 0.050 0.000 1.342 606 H CB -0.154 29.631 29.762 0.038 0.000 1.395 606 H HN 0.351 nan 8.280 nan 0.000 0.530 607 L N 0.401 121.649 121.223 0.043 0.000 2.072 607 L HA -0.022 4.309 4.340 -0.015 0.000 0.205 607 L C 2.544 179.437 176.870 0.038 0.000 1.079 607 L CA 1.721 56.581 54.840 0.034 0.000 0.752 607 L CB -0.765 41.363 42.059 0.115 0.000 0.906 607 L HN 0.195 nan 8.230 nan 0.000 0.436 608 R N -0.797 119.735 120.500 0.053 0.000 2.083 608 R HA -0.200 4.132 4.340 -0.015 0.000 0.237 608 R C 2.299 178.616 176.300 0.028 0.000 1.137 608 R CA 2.169 58.305 56.100 0.060 0.000 0.951 608 R CB -0.261 30.076 30.300 0.062 0.000 0.851 608 R HN 0.578 nan 8.270 nan 0.000 0.434 609 Q N -0.502 119.293 119.800 -0.008 0.000 2.167 609 Q HA -0.098 4.234 4.340 -0.015 0.000 0.202 609 Q C 2.109 178.077 176.000 -0.053 0.000 0.970 609 Q CA 1.389 57.177 55.803 -0.024 0.000 0.855 609 Q CB 0.204 28.929 28.738 -0.022 0.000 0.911 609 Q HN 0.247 nan 8.270 nan 0.000 0.438 610 V N 1.031 120.881 119.914 -0.106 0.000 2.453 610 V HA -0.201 3.910 4.120 -0.015 0.000 0.247 610 V C 2.073 178.191 176.094 0.040 0.000 1.048 610 V CA 1.289 63.542 62.300 -0.079 0.000 1.049 610 V CB -0.328 31.399 31.823 -0.160 0.000 0.672 610 V HN 0.336 nan 8.190 nan 0.000 0.457 611 L N -0.851 120.424 121.223 0.086 0.000 2.179 611 L HA -0.054 4.277 4.340 -0.015 0.000 0.208 611 L C 2.282 179.197 176.870 0.075 0.000 1.096 611 L CA 1.095 56.026 54.840 0.151 0.000 0.779 611 L CB -0.392 41.794 42.059 0.211 0.000 0.922 611 L HN 0.301 nan 8.230 nan 0.000 0.443 612 L N -0.723 120.519 121.223 0.031 0.000 2.217 612 L HA -0.152 4.179 4.340 -0.015 0.000 0.211 612 L C 2.714 179.552 176.870 -0.053 0.000 1.107 612 L CA 0.710 55.545 54.840 -0.009 0.000 0.783 612 L CB -0.373 41.678 42.059 -0.012 0.000 0.919 612 L HN 0.202 nan 8.230 nan 0.000 0.442 613 R N -0.110 120.351 120.500 -0.066 0.000 2.062 613 R HA -0.082 4.249 4.340 -0.015 0.000 0.229 613 R C 2.350 178.527 176.300 -0.205 0.000 1.128 613 R CA 0.961 56.959 56.100 -0.170 0.000 0.960 613 R CB -0.378 29.836 30.300 -0.144 0.000 0.855 613 R HN 0.212 nan 8.270 nan 0.000 0.432 614 Q N 0.226 120.022 119.800 -0.008 0.000 2.234 614 Q HA -0.225 4.106 4.340 -0.015 0.000 0.206 614 Q C 1.866 177.879 176.000 0.022 0.000 0.980 614 Q CA 1.436 57.326 55.803 0.145 0.000 0.869 614 Q CB -0.140 28.874 28.738 0.459 0.000 0.912 614 Q HN 0.508 nan 8.270 nan 0.000 0.436 615 Q N -0.475 119.310 119.800 -0.025 0.000 2.137 615 Q HA 0.019 4.350 4.340 -0.015 0.000 0.198 615 Q C 1.847 177.807 176.000 -0.068 0.000 0.960 615 Q CA 0.929 56.724 55.803 -0.014 0.000 0.847 615 Q CB 0.047 28.786 28.738 0.002 0.000 0.915 615 Q HN 0.367 nan 8.270 nan 0.000 0.448 616 A N -0.543 122.192 122.820 -0.141 0.000 2.067 616 A HA -0.179 4.132 4.320 -0.015 0.000 0.219 616 A C 1.252 178.788 177.584 -0.081 0.000 1.158 616 A CA 1.439 53.393 52.037 -0.137 0.000 0.661 616 A CB -0.494 18.385 19.000 -0.201 0.000 0.801 616 A HN 0.528 nan 8.150 nan 0.000 0.452 617 H N -3.487 115.396 119.070 -0.311 0.000 2.506 617 H HA 0.227 4.774 4.556 -0.015 0.000 0.289 617 H C 0.727 175.717 175.328 -0.564 0.000 1.009 617 H CA 0.632 56.346 56.048 -0.557 0.000 1.303 617 H CB 0.294 29.477 29.762 -0.965 0.000 1.453 617 H HN 0.555 nan 8.280 nan 0.000 0.526 618 F N 0.667 120.704 119.950 0.145 0.000 2.661 618 F HA 0.275 4.793 4.527 -0.015 0.000 0.306 618 F C 1.530 177.310 175.800 -0.033 0.000 1.094 618 F CA -0.578 57.447 58.000 0.042 0.000 1.254 618 F CB 0.808 39.856 39.000 0.081 0.000 1.040 618 F HN 0.024 nan 8.300 nan 0.000 0.562 619 G N 0.156 109.009 108.800 0.088 0.000 2.651 619 G HA2 0.109 4.061 3.960 -0.015 0.000 0.260 619 G HA3 0.109 4.061 3.960 -0.015 0.000 0.260 619 G C 0.779 175.658 174.900 -0.036 0.000 1.216 619 G CA -0.309 44.829 45.100 0.063 0.000 0.913 619 G HN 0.058 nan 8.290 nan 0.000 0.535 620 R N -0.446 119.940 120.500 -0.189 0.000 2.154 620 R HA -0.140 4.191 4.340 -0.015 0.000 0.248 620 R C 1.617 177.845 176.300 -0.121 0.000 1.155 620 R CA 1.837 57.815 56.100 -0.204 0.000 0.979 620 R CB -0.236 29.864 30.300 -0.332 0.000 0.869 620 R HN 0.588 nan 8.270 nan 0.000 0.452 621 N N -0.691 117.946 118.700 -0.104 0.000 2.338 621 N HA 0.164 4.895 4.740 -0.015 0.000 0.251 621 N C -0.836 174.649 175.510 -0.042 0.000 1.199 621 N CA 0.094 53.103 53.050 -0.068 0.000 0.879 621 N CB 0.651 39.096 38.487 -0.070 0.000 1.159 621 N HN 0.182 nan 8.380 nan 0.000 0.514 622 G N 0.635 109.417 108.800 -0.030 0.000 2.365 622 G HA2 0.025 3.976 3.960 -0.015 0.000 0.249 622 G HA3 0.025 3.976 3.960 -0.015 0.000 0.249 622 G C 0.649 175.550 174.900 0.000 0.000 1.288 622 G CA -0.416 44.678 45.100 -0.010 0.000 0.887 622 G HN 0.634 nan 8.290 nan 0.000 0.524 623 E N 1.042 121.245 120.200 0.005 0.000 2.527 623 E HA -0.038 4.303 4.350 -0.015 0.000 0.204 623 E C -0.256 176.323 176.600 -0.036 0.000 1.132 623 E CA 0.910 57.305 56.400 -0.010 0.000 0.905 623 E CB 0.117 29.818 29.700 0.001 0.000 0.875 623 E HN 0.511 nan 8.360 nan 0.000 0.548 624 D N -1.374 119.022 120.400 -0.007 0.000 2.475 624 D HA 0.007 4.638 4.640 -0.015 0.000 0.306 624 D C 0.898 177.321 176.300 0.205 0.000 1.304 624 D CA -0.117 53.919 54.000 0.060 0.000 0.862 624 D CB -0.197 40.602 40.800 -0.001 0.000 1.306 624 D HN 0.281 nan 8.370 nan 0.000 0.494 625 c N 1.798 120.498 118.600 0.166 0.000 2.491 625 c HA 0.044 4.605 4.570 -0.015 0.000 0.283 625 c C -0.228 173.900 174.090 0.063 0.000 1.238 625 c CA 1.309 57.728 56.329 0.149 0.000 1.735 625 c CB -0.970 41.578 42.510 0.062 0.000 2.080 625 c HN 0.190 nan 8.230 nan 0.000 0.463 626 P HA -0.032 nan 4.420 nan 0.000 0.214 626 P C 1.746 179.064 177.300 0.030 0.000 1.163 626 P CA 2.954 66.060 63.100 0.010 0.000 0.889 626 P CB -0.783 30.917 31.700 0.001 0.000 0.790 627 G N 0.595 109.423 108.800 0.047 0.000 2.450 627 G HA2 -0.184 3.767 3.960 -0.015 0.000 0.220 627 G HA3 -0.184 3.767 3.960 -0.015 0.000 0.220 627 G C 0.583 175.534 174.900 0.085 0.000 1.130 627 G CA 0.764 45.897 45.100 0.055 0.000 0.760 627 G HN 0.537 nan 8.290 nan 0.000 0.557 628 K N -0.856 119.629 120.400 0.141 0.000 2.610 628 K HA 0.261 4.572 4.320 -0.015 0.000 0.274 628 K C -0.910 175.839 176.600 0.249 0.000 1.049 628 K CA -1.057 55.339 56.287 0.181 0.000 0.945 628 K CB -0.017 32.606 32.500 0.205 0.000 1.313 628 K HN 0.060 nan 8.250 nan 0.000 0.463 629 F N 2.728 122.643 119.950 -0.058 0.000 2.608 629 F HA 0.250 4.768 4.527 -0.015 0.000 0.380 629 F C -0.467 175.232 175.800 -0.168 0.000 1.083 629 F CA -0.215 57.673 58.000 -0.186 0.000 1.266 629 F CB 0.526 39.311 39.000 -0.357 0.000 1.076 629 F HN 0.514 nan 8.300 nan 0.000 0.574 630 c N 8.227 126.221 118.600 -1.010 0.000 2.307 630 c HA 0.226 4.787 4.570 -0.015 0.000 0.340 630 c C 1.418 174.861 174.090 -1.078 0.000 1.275 630 c CA -0.789 55.145 56.329 -0.659 0.000 1.811 630 c CB 0.608 42.924 42.510 -0.323 0.000 2.372 630 c HN 1.082 nan 8.230 nan 0.000 0.531 631 L N 2.701 123.545 121.223 -0.632 0.000 1.976 631 L HA -0.017 4.314 4.340 -0.015 0.000 0.209 631 L C 1.589 178.101 176.870 -0.597 0.000 1.071 631 L CA 2.208 56.637 54.840 -0.684 0.000 0.746 631 L CB -0.608 41.083 42.059 -0.614 0.000 0.890 631 L HN 0.708 nan 8.230 nan 0.000 0.432 632 F N -0.502 119.213 119.950 -0.392 0.000 2.769 632 F HA 0.168 4.686 4.527 -0.015 0.000 0.304 632 F C 0.875 176.571 175.800 -0.173 0.000 1.158 632 F CA 0.025 57.877 58.000 -0.248 0.000 1.398 632 F CB -0.663 38.201 39.000 -0.227 0.000 1.094 632 F HN 0.180 nan 8.300 nan 0.000 0.553 633 Q N 1.022 120.757 119.800 -0.109 0.000 2.506 633 Q HA 0.240 4.571 4.340 -0.015 0.000 0.242 633 Q C 0.272 176.207 176.000 -0.108 0.000 1.060 633 Q CA -0.471 55.272 55.803 -0.100 0.000 0.826 633 Q CB 1.235 29.887 28.738 -0.144 0.000 1.169 633 Q HN 0.302 nan 8.270 nan 0.000 0.521 634 S N 0.983 116.664 115.700 -0.031 0.000 2.655 634 S HA 0.200 4.661 4.470 -0.015 0.000 0.265 634 S C 0.494 175.094 174.600 -0.000 0.000 1.240 634 S CA -0.789 57.409 58.200 -0.003 0.000 0.986 634 S CB 1.065 64.287 63.200 0.038 0.000 0.985 634 S HN 0.545 nan 8.310 nan 0.000 0.562 635 K N 1.777 122.188 120.400 0.017 0.000 3.256 635 K HA 0.027 4.338 4.320 -0.015 0.000 0.285 635 K C -0.052 176.560 176.600 0.019 0.000 1.086 635 K CA 0.625 56.922 56.287 0.017 0.000 1.125 635 K CB -1.913 30.604 32.500 0.028 0.000 1.292 635 K HN 0.920 nan 8.250 nan 0.000 0.312 636 T N 0.028 114.592 114.554 0.015 0.000 2.648 636 T HA -0.243 4.098 4.350 -0.015 0.000 0.488 636 T C -0.131 174.587 174.700 0.030 0.000 0.793 636 T CA 1.344 63.457 62.100 0.021 0.000 2.554 636 T CB -1.244 67.633 68.868 0.015 0.000 1.654 636 T HN 0.821 nan 8.240 nan 0.000 0.499 637 K N 0.404 120.828 120.400 0.040 0.000 2.657 637 K HA 0.082 4.393 4.320 -0.015 0.000 0.126 637 K C 0.055 176.692 176.600 0.061 0.000 1.333 637 K CA -0.178 56.138 56.287 0.048 0.000 1.072 637 K CB -0.968 31.557 32.500 0.042 0.000 1.240 637 K HN 0.597 nan 8.250 nan 0.000 0.388 638 N N 1.846 120.586 118.700 0.067 0.000 2.756 638 N HA -0.151 4.580 4.740 -0.015 0.000 0.248 638 N C -0.977 174.583 175.510 0.085 0.000 1.062 638 N CA 0.242 53.343 53.050 0.086 0.000 0.696 638 N CB -1.015 37.530 38.487 0.097 0.000 0.946 638 N HN 0.320 nan 8.380 nan 0.000 0.548 639 L N 1.137 122.404 121.223 0.074 0.000 2.313 639 L HA 0.259 4.590 4.340 -0.015 0.000 0.282 639 L C 1.697 178.601 176.870 0.055 0.000 1.092 639 L CA -0.312 54.568 54.840 0.067 0.000 0.831 639 L CB 0.646 42.746 42.059 0.069 0.000 1.159 639 L HN 0.338 nan 8.230 nan 0.000 0.442 640 L N 1.451 122.681 121.223 0.011 0.000 4.894 640 L HA -0.346 3.985 4.340 -0.015 0.000 0.391 640 L C -0.225 176.300 176.870 -0.576 0.000 0.780 640 L CA 1.460 56.208 54.840 -0.154 0.000 2.289 640 L CB -1.085 40.904 42.059 -0.116 0.000 1.102 640 L HN 0.455 nan 8.230 nan 0.000 0.635 641 F N -1.602 118.365 119.950 0.029 0.000 2.754 641 F HA 0.361 4.879 4.527 -0.015 0.000 0.320 641 F C 0.411 176.232 175.800 0.035 0.000 1.156 641 F CA -0.744 57.255 58.000 -0.001 0.000 0.950 641 F CB 1.138 39.987 39.000 -0.252 0.000 1.388 641 F HN -0.141 nan 8.300 nan 0.000 0.485 642 N N 0.979 119.844 118.700 0.275 0.000 2.419 642 N HA 0.074 4.806 4.740 -0.015 0.000 0.264 642 N C -0.017 175.595 175.510 0.170 0.000 1.031 642 N CA -0.318 52.821 53.050 0.148 0.000 0.951 642 N CB 0.664 39.172 38.487 0.036 0.000 1.101 642 N HN 0.528 nan 8.380 nan 0.000 0.488 643 D N 1.510 121.980 120.400 0.117 0.000 2.362 643 D HA -0.182 4.449 4.640 -0.015 0.000 0.215 643 D C 0.459 176.808 176.300 0.081 0.000 0.978 643 D CA 1.147 55.204 54.000 0.095 0.000 0.921 643 D CB -0.027 40.807 40.800 0.056 0.000 0.895 643 D HN 0.674 nan 8.370 nan 0.000 0.494 644 N N -0.355 118.388 118.700 0.072 0.000 2.433 644 N HA -0.049 4.682 4.740 -0.015 0.000 0.270 644 N C -0.679 174.838 175.510 0.012 0.000 1.354 644 N CA -0.240 52.825 53.050 0.026 0.000 0.889 644 N CB -0.142 38.348 38.487 0.005 0.000 1.285 644 N HN -0.132 nan 8.380 nan 0.000 0.503 645 T N -2.669 111.929 114.554 0.073 0.000 2.806 645 T HA 0.287 4.628 4.350 -0.015 0.000 0.290 645 T C 0.879 175.432 174.700 -0.246 0.000 0.966 645 T CA -0.570 61.549 62.100 0.031 0.000 1.060 645 T CB 2.554 71.559 68.868 0.228 0.000 0.927 645 T HN 0.143 nan 8.240 nan 0.000 0.485 646 E N 0.978 121.019 120.200 -0.265 0.000 2.031 646 E HA -0.013 4.328 4.350 -0.015 0.000 0.193 646 E C 0.817 177.001 176.600 -0.693 0.000 0.994 646 E CA 1.184 57.344 56.400 -0.399 0.000 0.800 646 E CB 0.102 29.668 29.700 -0.223 0.000 0.752 646 E HN 0.946 nan 8.360 nan 0.000 0.447 647 c N -2.663 115.648 118.600 -0.482 0.000 3.275 647 c HA 0.472 5.033 4.570 -0.015 0.000 0.340 647 c C -1.101 172.993 174.090 0.007 0.000 1.366 647 c CA -1.461 54.633 56.329 -0.391 0.000 1.227 647 c CB 0.048 42.401 42.510 -0.261 0.000 1.512 647 c HN 0.124 nan 8.230 nan 0.000 0.461 648 L N 2.551 123.860 121.223 0.143 0.000 2.325 648 L HA 0.581 4.912 4.340 -0.015 0.000 0.284 648 L C 0.814 177.718 176.870 0.057 0.000 1.089 648 L CA 0.166 55.097 54.840 0.153 0.000 0.836 648 L CB 0.724 42.878 42.059 0.158 0.000 1.184 648 L HN 0.968 nan 8.230 nan 0.000 0.444 649 A N 4.643 127.498 122.820 0.059 0.000 2.312 649 A HA 0.499 4.810 4.320 -0.015 0.000 0.326 649 A C -0.250 177.361 177.584 0.044 0.000 1.172 649 A CA -0.785 51.260 52.037 0.013 0.000 0.821 649 A CB 0.646 19.657 19.000 0.017 0.000 1.166 649 A HN 0.676 nan 8.150 nan 0.000 0.493 650 K N 1.581 121.987 120.400 0.010 0.000 2.416 650 K HA 0.113 4.424 4.320 -0.015 0.000 0.283 650 K C -0.503 176.147 176.600 0.083 0.000 1.037 650 K CA -0.394 55.923 56.287 0.050 0.000 0.995 650 K CB 0.363 32.890 32.500 0.045 0.000 0.938 650 K HN 0.469 nan 8.250 nan 0.000 0.475 651 L N 4.446 125.729 121.223 0.100 0.000 4.718 651 L HA -0.153 4.178 4.340 -0.015 0.000 0.248 651 L C 1.272 178.210 176.870 0.113 0.000 1.569 651 L CA 0.926 55.843 54.840 0.127 0.000 0.972 651 L CB -1.532 40.601 42.059 0.123 0.000 1.444 651 L HN 0.599 nan 8.230 nan 0.000 0.429 652 Q N 0.503 120.363 119.800 0.100 0.000 1.723 652 Q HA -0.101 4.230 4.340 -0.015 0.000 0.363 652 Q C 2.092 178.136 176.000 0.074 0.000 0.987 652 Q CA 2.079 57.931 55.803 0.082 0.000 0.896 652 Q CB -0.790 27.991 28.738 0.071 0.000 0.941 652 Q HN 0.574 nan 8.270 nan 0.000 0.410 653 G N 1.415 110.255 108.800 0.067 0.000 2.480 653 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.216 653 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.216 653 G C -0.304 174.640 174.900 0.073 0.000 1.200 653 G CA 0.768 45.904 45.100 0.059 0.000 0.782 653 G HN 0.428 nan 8.290 nan 0.000 0.554 654 K N 1.751 122.207 120.400 0.093 0.000 2.320 654 K HA 0.017 4.328 4.320 -0.015 0.000 0.269 654 K C 0.424 177.108 176.600 0.139 0.000 1.182 654 K CA 1.125 57.491 56.287 0.131 0.000 1.190 654 K CB -0.201 32.416 32.500 0.195 0.000 0.850 654 K HN 0.302 nan 8.250 nan 0.000 0.467 655 T N -0.687 113.931 114.554 0.107 0.000 3.040 655 T HA 0.077 4.418 4.350 -0.015 0.000 0.266 655 T C 0.372 175.130 174.700 0.096 0.000 1.005 655 T CA -0.240 61.913 62.100 0.090 0.000 0.906 655 T CB 0.367 69.275 68.868 0.066 0.000 1.082 655 T HN 0.490 nan 8.240 nan 0.000 0.531 656 T N 0.849 115.475 114.554 0.121 0.000 2.883 656 T HA 0.438 4.779 4.350 -0.015 0.000 0.284 656 T C 0.386 175.223 174.700 0.229 0.000 1.041 656 T CA -0.552 61.644 62.100 0.160 0.000 1.007 656 T CB 1.186 70.120 68.868 0.109 0.000 1.220 656 T HN 0.182 nan 8.240 nan 0.000 0.552 657 Y N -0.015 120.356 120.300 0.119 0.000 2.395 657 Y HA 0.167 4.708 4.550 -0.015 0.000 0.293 657 Y C 1.541 177.575 175.900 0.224 0.000 1.123 657 Y CA 0.807 59.022 58.100 0.192 0.000 1.227 657 Y CB -0.818 37.744 38.460 0.170 0.000 1.012 657 Y HN 0.469 nan 8.280 nan 0.000 0.552 658 D N 0.990 121.062 120.400 -0.546 0.000 2.144 658 D HA -0.142 4.489 4.640 -0.015 0.000 0.200 658 D C 1.750 177.984 176.300 -0.109 0.000 0.978 658 D CA 1.419 55.163 54.000 -0.427 0.000 0.833 658 D CB 0.071 40.618 40.800 -0.422 0.000 0.961 658 D HN 0.550 nan 8.370 nan 0.000 0.470 659 E N 0.077 120.264 120.200 -0.022 0.000 2.107 659 E HA -0.143 4.198 4.350 -0.015 0.000 0.191 659 E C 1.983 178.637 176.600 0.089 0.000 0.982 659 E CA 0.435 56.858 56.400 0.037 0.000 0.809 659 E CB -0.286 29.454 29.700 0.066 0.000 0.756 659 E HN 0.392 nan 8.360 nan 0.000 0.459 660 Y N 1.711 122.028 120.300 0.028 0.000 2.117 660 Y HA -0.196 4.346 4.550 -0.015 0.000 0.277 660 Y C 2.228 178.151 175.900 0.038 0.000 1.104 660 Y CA 1.182 59.312 58.100 0.050 0.000 1.089 660 Y CB -0.484 38.032 38.460 0.094 0.000 0.999 660 Y HN -0.103 nan 8.280 nan 0.000 0.480 661 L N 0.325 121.645 121.223 0.162 0.000 2.081 661 L HA -0.005 4.326 4.340 -0.015 0.000 0.212 661 L C 1.229 178.096 176.870 -0.004 0.000 1.080 661 L CA 2.026 56.900 54.840 0.057 0.000 0.754 661 L CB -2.343 39.948 42.059 0.388 0.000 0.893 661 L HN 0.615 nan 8.230 nan 0.000 0.433 662 G N -2.079 106.731 108.800 0.016 0.000 2.697 662 G HA2 -0.102 3.849 3.960 -0.015 0.000 0.686 662 G HA3 -0.102 3.849 3.960 -0.015 0.000 0.686 662 G C -1.747 173.163 174.900 0.018 0.000 1.179 662 G CA -0.247 44.852 45.100 -0.002 0.000 0.765 662 G HN 0.034 nan 8.290 nan 0.000 0.649 663 P HA -0.186 nan 4.420 nan 0.000 0.215 663 P C 1.499 178.785 177.300 -0.022 0.000 1.153 663 P CA 1.837 64.923 63.100 -0.023 0.000 0.853 663 P CB 0.111 31.794 31.700 -0.028 0.000 0.788 664 Q N -1.470 118.319 119.800 -0.019 0.000 2.123 664 Q HA -0.159 4.173 4.340 -0.015 0.000 0.199 664 Q C 2.383 178.377 176.000 -0.011 0.000 0.966 664 Q CA 1.176 56.961 55.803 -0.031 0.000 0.845 664 Q CB -0.703 27.995 28.738 -0.066 0.000 0.907 664 Q HN 0.300 nan 8.270 nan 0.000 0.439 665 Y N 0.322 120.569 120.300 -0.088 0.000 2.263 665 Y HA -0.181 4.360 4.550 -0.015 0.000 0.292 665 Y C 1.991 177.819 175.900 -0.119 0.000 1.130 665 Y CA 0.857 58.903 58.100 -0.091 0.000 1.179 665 Y CB 0.176 38.589 38.460 -0.079 0.000 0.998 665 Y HN -0.141 nan 8.280 nan 0.000 0.532 666 V N -0.477 119.383 119.914 -0.090 0.000 2.407 666 V HA -0.307 3.804 4.120 -0.015 0.000 0.248 666 V C 2.176 178.106 176.094 -0.274 0.000 1.055 666 V CA 2.344 64.525 62.300 -0.198 0.000 1.049 666 V CB -0.984 30.817 31.823 -0.038 0.000 0.662 666 V HN 0.466 nan 8.190 nan 0.000 0.455 667 T N 0.414 114.867 114.554 -0.169 0.000 2.701 667 T HA -0.130 4.211 4.350 -0.015 0.000 0.263 667 T C 2.113 176.711 174.700 -0.170 0.000 1.040 667 T CA 1.625 63.649 62.100 -0.127 0.000 1.147 667 T CB -0.438 68.391 68.868 -0.065 0.000 0.865 667 T HN 0.563 nan 8.240 nan 0.000 0.426 668 A N 1.192 123.883 122.820 -0.216 0.000 1.883 668 A HA -0.067 4.244 4.320 -0.015 0.000 0.217 668 A C 2.196 179.597 177.584 -0.306 0.000 1.186 668 A CA 1.417 53.322 52.037 -0.219 0.000 0.624 668 A CB -0.796 18.064 19.000 -0.234 0.000 0.822 668 A HN 0.379 nan 8.150 nan 0.000 0.444 669 I N 0.183 120.440 120.570 -0.523 0.000 2.226 669 I HA -0.195 3.966 4.170 -0.015 0.000 0.245 669 I C 2.880 178.729 176.117 -0.446 0.000 1.100 669 I CA 1.060 62.020 61.300 -0.567 0.000 1.374 669 I CB -0.862 36.621 38.000 -0.861 0.000 1.057 669 I HN 0.328 nan 8.210 nan 0.000 0.413 670 A N 0.519 123.068 122.820 -0.451 0.000 1.859 670 A HA -0.331 3.980 4.320 -0.015 0.000 0.217 670 A C 2.350 179.901 177.584 -0.055 0.000 1.198 670 A CA 2.517 54.439 52.037 -0.193 0.000 0.629 670 A CB -0.793 18.161 19.000 -0.077 0.000 0.830 670 A HN 0.349 nan 8.150 nan 0.000 0.446 671 K N -0.406 119.963 120.400 -0.051 0.000 2.044 671 K HA -0.174 4.137 4.320 -0.015 0.000 0.210 671 K C 1.716 178.342 176.600 0.043 0.000 1.049 671 K CA 1.942 58.240 56.287 0.018 0.000 0.927 671 K CB -0.807 31.717 32.500 0.040 0.000 0.713 671 K HN 0.280 nan 8.250 nan 0.000 0.443 672 L N 0.896 122.114 121.223 -0.009 0.000 1.989 672 L HA -0.096 4.235 4.340 -0.015 0.000 0.211 672 L C 2.385 179.252 176.870 -0.004 0.000 1.071 672 L CA 1.826 56.657 54.840 -0.016 0.000 0.749 672 L CB -0.791 41.190 42.059 -0.131 0.000 0.890 672 L HN 0.190 nan 8.230 nan 0.000 0.431 673 R N 0.341 120.830 120.500 -0.020 0.000 2.127 673 R HA -0.129 4.202 4.340 -0.015 0.000 0.238 673 R C 2.042 178.378 176.300 0.060 0.000 1.134 673 R CA 1.514 57.636 56.100 0.036 0.000 0.975 673 R CB -0.463 29.917 30.300 0.134 0.000 0.865 673 R HN 0.577 nan 8.270 nan 0.000 0.447 674 R N -1.532 119.007 120.500 0.065 0.000 2.325 674 R HA 0.101 4.432 4.340 -0.015 0.000 0.214 674 R C 0.791 177.129 176.300 0.063 0.000 0.961 674 R CA 0.569 56.708 56.100 0.066 0.000 1.086 674 R CB -0.482 29.858 30.300 0.066 0.000 1.037 674 R HN 0.123 nan 8.270 nan 0.000 0.493 675 c N -0.784 117.858 118.600 0.070 0.000 2.628 675 c HA 0.231 4.793 4.570 -0.015 0.000 0.393 675 c C 1.009 175.135 174.090 0.061 0.000 1.328 675 c CA 0.102 56.482 56.329 0.086 0.000 2.079 675 c CB 0.717 43.323 42.510 0.159 0.000 2.663 675 c HN 0.516 nan 8.230 nan 0.000 0.557 676 S N 1.675 117.399 115.700 0.041 0.000 2.601 676 S HA 0.378 4.840 4.470 -0.015 0.000 0.312 676 S C 0.077 174.689 174.600 0.021 0.000 1.107 676 S CA -0.247 57.965 58.200 0.021 0.000 1.129 676 S CB 0.104 63.301 63.200 -0.005 0.000 0.982 676 S HN 0.614 nan 8.310 nan 0.000 0.469 677 T N 2.183 116.752 114.554 0.025 0.000 2.932 677 T HA 0.321 4.662 4.350 -0.015 0.000 0.312 677 T C 0.291 175.005 174.700 0.023 0.000 1.071 677 T CA -0.508 61.608 62.100 0.027 0.000 1.128 677 T CB 1.162 70.044 68.868 0.024 0.000 0.984 677 T HN 0.495 nan 8.240 nan 0.000 0.549 678 S N 3.485 119.201 115.700 0.027 0.000 2.667 678 S HA 0.392 4.853 4.470 -0.015 0.000 0.304 678 S C -1.228 173.388 174.600 0.026 0.000 1.135 678 S CA -1.846 56.373 58.200 0.032 0.000 1.125 678 S CB 1.062 64.283 63.200 0.036 0.000 0.996 678 S HN 0.638 nan 8.310 nan 0.000 0.474 679 P HA -0.190 nan 4.420 nan 0.000 0.218 679 P C 1.458 178.763 177.300 0.009 0.000 1.152 679 P CA 0.853 63.958 63.100 0.008 0.000 0.857 679 P CB 0.135 31.836 31.700 0.002 0.000 0.787 680 L N -1.215 120.018 121.223 0.017 0.000 2.156 680 L HA -0.011 4.321 4.340 -0.015 0.000 0.208 680 L C 2.585 179.459 176.870 0.007 0.000 1.095 680 L CA 1.266 56.114 54.840 0.013 0.000 0.770 680 L CB -1.266 40.806 42.059 0.021 0.000 0.914 680 L HN -0.148 nan 8.230 nan 0.000 0.439 681 L N -0.369 120.859 121.223 0.007 0.000 2.072 681 L HA -0.173 4.158 4.340 -0.015 0.000 0.205 681 L C 2.553 179.428 176.870 0.010 0.000 1.079 681 L CA 1.651 56.484 54.840 -0.011 0.000 0.752 681 L CB -0.335 41.721 42.059 -0.005 0.000 0.906 681 L HN 0.492 nan 8.230 nan 0.000 0.436 682 E N -0.249 119.966 120.200 0.025 0.000 2.274 682 E HA -0.149 4.192 4.350 -0.015 0.000 0.194 682 E C 1.969 178.613 176.600 0.074 0.000 0.996 682 E CA 0.900 57.327 56.400 0.045 0.000 0.840 682 E CB -0.137 29.582 29.700 0.032 0.000 0.772 682 E HN 0.453 nan 8.360 nan 0.000 0.491 683 A N 1.497 124.347 122.820 0.051 0.000 1.873 683 A HA -0.118 4.193 4.320 -0.015 0.000 0.215 683 A C 2.403 180.062 177.584 0.125 0.000 1.186 683 A CA 1.245 53.329 52.037 0.078 0.000 0.616 683 A CB -0.856 18.166 19.000 0.036 0.000 0.823 683 A HN 0.465 nan 8.150 nan 0.000 0.442 684 c N -0.881 117.753 118.600 0.057 0.000 2.435 684 c HA 0.161 4.722 4.570 -0.015 0.000 0.279 684 c C 3.225 177.336 174.090 0.036 0.000 1.321 684 c CA 0.507 56.852 56.329 0.027 0.000 1.752 684 c CB -1.300 41.193 42.510 -0.028 0.000 1.959 684 c HN 0.688 nan 8.230 nan 0.000 0.500 685 A N -0.065 122.789 122.820 0.056 0.000 1.969 685 A HA -0.117 4.194 4.320 -0.015 0.000 0.218 685 A C 1.871 179.500 177.584 0.075 0.000 1.169 685 A CA 1.309 53.379 52.037 0.055 0.000 0.635 685 A CB -0.702 18.334 19.000 0.060 0.000 0.810 685 A HN 0.565 nan 8.150 nan 0.000 0.445 686 F N 0.744 120.694 119.950 0.000 0.000 2.113 686 F HA -0.043 4.475 4.527 -0.015 0.000 0.297 686 F C 1.643 177.452 175.800 0.015 0.000 1.103 686 F CA 1.413 59.416 58.000 0.006 0.000 1.248 686 F CB -0.271 38.729 39.000 -0.001 0.000 0.999 686 F HN 0.100 nan 8.300 nan 0.000 0.475 687 L N -0.044 121.123 121.223 -0.093 0.000 2.549 687 L HA -0.134 4.197 4.340 -0.015 0.000 0.230 687 L C 0.520 177.242 176.870 -0.247 0.000 1.162 687 L CA 0.677 55.379 54.840 -0.229 0.000 0.834 687 L CB -0.655 41.350 42.059 -0.090 0.000 0.947 687 L HN 0.229 nan 8.230 nan 0.000 0.452 688 M N -0.512 119.023 119.600 -0.109 0.000 3.106 688 M HA 0.225 4.696 4.480 -0.015 0.000 0.213 688 M C 0.165 176.476 176.300 0.018 0.000 1.117 688 M CA 0.111 55.458 55.300 0.077 0.000 0.900 688 M CB 0.493 33.131 32.600 0.063 0.000 1.339 688 M HN -0.083 nan 8.290 nan 0.000 0.542 689 R N 0.000 120.448 120.500 -0.086 0.000 2.786 689 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 689 R CA 0.000 55.967 56.100 -0.222 0.000 0.921 689 R CB 0.000 30.055 30.300 -0.408 0.000 0.687 689 R HN 0.000 nan 8.270 nan 0.000 0.535