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 2jhr_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPIHDRTSDY HKYLKVKQGD SDLFKLTVSD KRYIWYNPDP KERDSYECGE DATA SEQUENCE IVSETSDSFT FKTVDGQDRQ VKKDDANQRN PIKFDGVEDM SELSYLNEPA DATA SEQUENCE VFHNLRVRYN QDLIYTYSGL FLVAVNPFKR IPIYTQEMVD IFKGRRRNEV DATA SEQUENCE APHIFAISDV AYRSMLDDRQ NQSLLITGES GAGKTENTKK VIQYLASVAG DATA SEQUENCE RNQANGSGVL EQQILQANPI LEAFGNAKTT RNNNSSRFGK FIEIQFNSAG DATA SEQUENCE FISGASIQSY LLEKSRVVFQ SETERNYHIF YQLLAGATAE EKKALHLAGP DATA SEQUENCE ESFNYLNQSG CVDIKGVSDS EEFKITRQAM DIVGFSQEEQ MSIFKIIAGI DATA SEQUENCE LHLGNIKFEK GAGEGAVLKD KTALNAASTV FGVNPSVLEK ALMEPRILAG DATA SEQUENCE RDLVAQHLNV EKSSSSRDAL VKALYGRLFL WLVKKINNVL CQERKAYFIG DATA SEQUENCE VLDISGFEIF KVNSFEQLCI NYTNEKLQQF FNHHMFKLEQ EEYLKEKINW DATA SEQUENCE TFIDFGLDSQ ATIDLIDGRQ PPGILALLDE QSVFPNATDN TLITKLHSHF DATA SEQUENCE SKKNAKYEEP RFSKTEFGVT HYAGQVMYEI QDWLEKNKDP LQQDLELCFK DATA SEQUENCE DSSDNVVTKL FNDPNIASRA KKGANFITVA AQYKEQLASL MATLETTNPH DATA SEQUENCE FVRCIIPNNK QLPAKLEDKV VLDQLRCNGV LEGIRITRKG FPNRIIYADF DATA SEQUENCE VKRYYLLAPN VPRDAEDSQK ATDAVLKHLN IDPEQYRFGI TKIFFRAGQL DATA SEQUENCE ARIEEAREQR LESNEPPMDF DDDIPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.011 0.000 1.280 2 N CA 0.000 53.057 53.050 0.011 0.000 0.885 2 N CB 0.000 38.516 38.487 0.048 0.000 1.341 3 P HA 0.059 nan 4.420 nan 0.000 0.216 3 P C 1.717 178.972 177.300 -0.076 0.000 1.150 3 P CA 0.686 63.771 63.100 -0.025 0.000 0.837 3 P CB 0.579 32.240 31.700 -0.065 0.000 0.786 4 I N -1.355 119.004 120.570 -0.351 0.000 2.194 4 I HA -0.305 3.863 4.170 -0.004 0.000 0.246 4 I C 1.926 177.956 176.117 -0.144 0.000 1.093 4 I CA 1.856 62.815 61.300 -0.569 0.000 1.355 4 I CB -0.534 37.124 38.000 -0.571 0.000 1.046 4 I HN 0.126 nan 8.210 nan 0.000 0.413 5 H N -1.332 117.788 119.070 0.084 0.000 2.595 5 H HA 0.032 4.586 4.556 -0.004 0.000 0.265 5 H C 0.362 175.714 175.328 0.040 0.000 0.953 5 H CA -0.146 55.974 56.048 0.120 0.000 1.197 5 H CB 0.098 29.882 29.762 0.036 0.000 1.438 5 H HN 0.157 nan 8.280 nan 0.000 0.531 6 D N 0.912 121.398 120.400 0.143 0.000 2.344 6 D HA -0.015 4.623 4.640 -0.004 0.000 0.253 6 D C 0.026 176.266 176.300 -0.101 0.000 1.255 6 D CA -0.241 53.780 54.000 0.034 0.000 0.894 6 D CB 0.507 41.339 40.800 0.053 0.000 1.067 6 D HN 0.112 nan 8.370 nan 0.000 0.492 7 R N 2.932 123.221 120.500 -0.351 0.000 4.624 7 R HA 0.176 4.514 4.340 -0.004 0.000 0.214 7 R C 0.450 176.629 176.300 -0.202 0.000 2.026 7 R CA 0.221 55.944 56.100 -0.629 0.000 1.676 7 R CB 0.042 30.054 30.300 -0.480 0.000 1.291 7 R HN 0.372 nan 8.270 nan 0.000 0.739 8 T N -2.214 112.305 114.554 -0.057 0.000 3.074 8 T HA 0.010 4.358 4.350 -0.004 0.000 0.258 8 T C 0.370 175.095 174.700 0.042 0.000 0.891 8 T CA -0.066 62.028 62.100 -0.010 0.000 0.867 8 T CB 0.419 69.279 68.868 -0.014 0.000 1.261 8 T HN 0.391 nan 8.240 nan 0.000 0.537 9 S N 2.056 117.824 115.700 0.113 0.000 2.576 9 S HA 0.090 4.558 4.470 -0.004 0.000 0.272 9 S C 0.689 175.368 174.600 0.131 0.000 1.352 9 S CA -0.420 57.866 58.200 0.143 0.000 1.021 9 S CB 0.575 63.893 63.200 0.198 0.000 0.887 9 S HN 0.122 nan 8.310 nan 0.000 0.542 10 D N 0.353 120.841 120.400 0.146 0.000 2.182 10 D HA -0.154 4.484 4.640 -0.004 0.000 0.201 10 D C 1.416 177.831 176.300 0.193 0.000 0.986 10 D CA 1.497 55.606 54.000 0.181 0.000 0.847 10 D CB -0.351 40.675 40.800 0.375 0.000 0.942 10 D HN 0.814 nan 8.370 nan 0.000 0.467 11 Y N 1.133 121.482 120.300 0.082 0.000 2.128 11 Y HA -0.284 4.264 4.550 -0.004 0.000 0.284 11 Y C 2.461 178.308 175.900 -0.088 0.000 1.154 11 Y CA 1.837 59.941 58.100 0.005 0.000 1.149 11 Y CB -0.232 38.188 38.460 -0.067 0.000 0.976 11 Y HN 0.094 nan 8.280 nan 0.000 0.505 12 H N 0.124 119.188 119.070 -0.011 0.000 2.395 12 H HA -0.094 4.460 4.556 -0.004 0.000 0.299 12 H C 2.200 177.410 175.328 -0.197 0.000 1.070 12 H CA 1.702 57.681 56.048 -0.115 0.000 1.356 12 H CB -0.012 29.758 29.762 0.012 0.000 1.401 12 H HN 0.381 nan 8.280 nan 0.000 0.524 13 K N 0.122 120.433 120.400 -0.148 0.000 2.148 13 K HA -0.152 4.166 4.320 -0.004 0.000 0.204 13 K C 0.951 177.208 176.600 -0.571 0.000 1.050 13 K CA 1.427 57.461 56.287 -0.422 0.000 0.942 13 K CB 0.127 32.219 32.500 -0.681 0.000 0.724 13 K HN 0.175 nan 8.250 nan 0.000 0.446 14 Y N -0.806 119.441 120.300 -0.088 0.000 2.444 14 Y HA 0.233 4.781 4.550 -0.004 0.000 0.252 14 Y C 1.332 177.131 175.900 -0.169 0.000 1.091 14 Y CA -0.073 57.960 58.100 -0.112 0.000 1.276 14 Y CB 0.622 39.034 38.460 -0.081 0.000 1.170 14 Y HN -0.078 nan 8.280 nan 0.000 0.517 15 L N -1.023 120.084 121.223 -0.193 0.000 2.672 15 L HA 0.213 4.551 4.340 -0.004 0.000 0.236 15 L C 0.404 177.080 176.870 -0.323 0.000 1.092 15 L CA 0.208 54.880 54.840 -0.280 0.000 0.887 15 L CB 0.355 42.126 42.059 -0.479 0.000 1.168 15 L HN -0.228 nan 8.230 nan 0.000 0.502 16 K N 1.237 121.419 120.400 -0.363 0.000 2.118 16 K HA 0.370 4.688 4.320 -0.004 0.000 0.254 16 K C -0.604 175.933 176.600 -0.104 0.000 0.961 16 K CA -0.477 55.664 56.287 -0.243 0.000 0.876 16 K CB 2.914 35.236 32.500 -0.297 0.000 1.077 16 K HN -0.187 nan 8.250 nan 0.000 0.440 17 V N 1.338 121.222 119.914 -0.050 0.000 2.555 17 V HA 0.193 4.311 4.120 -0.004 0.000 0.286 17 V C 0.464 176.556 176.094 -0.004 0.000 1.044 17 V CA -0.575 61.710 62.300 -0.026 0.000 1.026 17 V CB 0.559 32.377 31.823 -0.009 0.000 0.981 17 V HN 0.492 nan 8.190 nan 0.000 0.480 18 K N 3.691 124.081 120.400 -0.017 0.000 2.561 18 K HA -0.037 4.281 4.320 -0.004 0.000 0.280 18 K C 0.193 176.795 176.600 0.004 0.000 0.975 18 K CA 0.571 56.851 56.287 -0.011 0.000 1.024 18 K CB 0.495 32.980 32.500 -0.024 0.000 0.883 18 K HN 1.033 nan 8.250 nan 0.000 0.496 19 Q N 1.441 121.245 119.800 0.007 0.000 2.337 19 Q HA 0.205 4.542 4.340 -0.004 0.000 0.270 19 Q C 0.118 176.127 176.000 0.015 0.000 1.002 19 Q CA 0.332 56.143 55.803 0.014 0.000 0.888 19 Q CB 0.904 29.644 28.738 0.003 0.000 1.222 19 Q HN 0.649 nan 8.270 nan 0.000 0.400 20 G N 2.823 111.641 108.800 0.029 0.000 2.580 20 G HA2 0.333 4.291 3.960 -0.004 0.000 0.278 20 G HA3 0.333 4.291 3.960 -0.004 0.000 0.278 20 G C -0.789 174.134 174.900 0.038 0.000 1.212 20 G CA -0.207 44.914 45.100 0.036 0.000 0.939 20 G HN 0.880 nan 8.290 nan 0.000 0.513 21 D N -2.518 117.907 120.400 0.042 0.000 2.442 21 D HA 0.235 4.872 4.640 -0.004 0.000 0.254 21 D C 1.636 177.977 176.300 0.067 0.000 1.069 21 D CA 0.078 54.100 54.000 0.037 0.000 1.017 21 D CB 1.040 41.854 40.800 0.023 0.000 1.172 21 D HN 0.322 nan 8.370 nan 0.000 0.561 22 S N 0.107 115.833 115.700 0.044 0.000 2.387 22 S HA -0.248 4.220 4.470 -0.004 0.000 0.230 22 S C 1.071 175.739 174.600 0.114 0.000 1.035 22 S CA 1.365 59.601 58.200 0.060 0.000 1.014 22 S CB -0.499 62.704 63.200 0.005 0.000 0.836 22 S HN 0.527 nan 8.310 nan 0.000 0.466 23 D N 1.632 122.076 120.400 0.075 0.000 2.097 23 D HA -0.037 4.600 4.640 -0.004 0.000 0.195 23 D C 1.951 178.297 176.300 0.077 0.000 0.989 23 D CA 0.910 54.950 54.000 0.067 0.000 0.827 23 D CB -0.583 40.242 40.800 0.041 0.000 0.966 23 D HN 0.345 nan 8.370 nan 0.000 0.456 24 L N 0.362 121.630 121.223 0.075 0.000 2.012 24 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 24 L C 2.160 179.076 176.870 0.077 0.000 1.073 24 L CA 1.369 56.244 54.840 0.059 0.000 0.748 24 L CB -0.959 41.133 42.059 0.054 0.000 0.891 24 L HN -0.056 nan 8.230 nan 0.000 0.431 25 F N 0.465 120.409 119.950 -0.010 0.000 2.095 25 F HA -0.253 4.272 4.527 -0.004 0.000 0.298 25 F C 2.257 178.053 175.800 -0.008 0.000 1.104 25 F CA 1.734 59.727 58.000 -0.011 0.000 1.232 25 F CB -0.283 38.710 39.000 -0.011 0.000 0.987 25 F HN 0.021 nan 8.300 nan 0.000 0.475 26 K N 0.417 120.965 120.400 0.246 0.000 2.113 26 K HA -0.192 4.125 4.320 -0.004 0.000 0.208 26 K C 2.151 178.742 176.600 -0.015 0.000 1.047 26 K CA 1.430 57.795 56.287 0.130 0.000 0.928 26 K CB -1.074 31.499 32.500 0.121 0.000 0.716 26 K HN 0.376 nan 8.250 nan 0.000 0.446 27 L N 0.668 121.876 121.223 -0.026 0.000 2.068 27 L HA -0.085 4.253 4.340 -0.004 0.000 0.204 27 L C 2.134 178.939 176.870 -0.109 0.000 1.076 27 L CA 1.302 56.111 54.840 -0.050 0.000 0.753 27 L CB -0.522 41.515 42.059 -0.036 0.000 0.910 27 L HN 0.101 nan 8.230 nan 0.000 0.439 28 T N -0.944 113.508 114.554 -0.170 0.000 2.849 28 T HA -0.149 4.198 4.350 -0.004 0.000 0.270 28 T C 1.531 176.067 174.700 -0.274 0.000 1.066 28 T CA 1.608 63.576 62.100 -0.219 0.000 1.130 28 T CB -0.246 68.464 68.868 -0.262 0.000 0.864 28 T HN 0.328 nan 8.240 nan 0.000 0.481 29 V N -0.884 118.819 119.914 -0.351 0.000 3.647 29 V HA 0.280 4.398 4.120 -0.004 0.000 0.279 29 V C 1.134 177.148 176.094 -0.134 0.000 1.314 29 V CA -0.501 61.625 62.300 -0.291 0.000 1.125 29 V CB -0.530 31.056 31.823 -0.394 0.000 0.907 29 V HN 0.284 nan 8.190 nan 0.000 0.434 30 S N 1.118 116.766 115.700 -0.088 0.000 2.549 30 S HA -0.068 4.400 4.470 -0.004 0.000 0.278 30 S C 0.802 175.398 174.600 -0.007 0.000 1.344 30 S CA 0.781 58.969 58.200 -0.020 0.000 1.025 30 S CB 0.652 63.870 63.200 0.030 0.000 0.851 30 S HN 0.597 nan 8.310 nan 0.000 0.530 31 D N 1.069 121.471 120.400 0.003 0.000 2.360 31 D HA 0.219 4.857 4.640 -0.004 0.000 0.210 31 D C 0.234 176.529 176.300 -0.009 0.000 1.047 31 D CA 0.249 54.247 54.000 -0.003 0.000 0.854 31 D CB 0.241 41.036 40.800 -0.008 0.000 0.936 31 D HN 0.448 nan 8.370 nan 0.000 0.514 32 K N 0.536 120.938 120.400 0.003 0.000 2.319 32 K HA 0.321 4.638 4.320 -0.004 0.000 0.265 32 K C 0.076 176.607 176.600 -0.115 0.000 1.000 32 K CA 0.123 56.352 56.287 -0.096 0.000 0.943 32 K CB 0.963 33.392 32.500 -0.118 0.000 0.950 32 K HN -0.086 nan 8.250 nan 0.000 0.485 33 R N 1.650 121.937 120.500 -0.355 0.000 2.599 33 R HA 0.348 4.686 4.340 -0.004 0.000 0.295 33 R C -1.246 174.722 176.300 -0.552 0.000 0.963 33 R CA -0.696 55.245 56.100 -0.265 0.000 0.883 33 R CB 1.099 31.282 30.300 -0.195 0.000 1.171 33 R HN 0.455 nan 8.270 nan 0.000 0.450 34 Y N 1.553 121.693 120.300 -0.268 0.000 2.562 34 Y HA 0.524 5.072 4.550 -0.004 0.000 0.343 34 Y C 0.062 175.658 175.900 -0.507 0.000 1.025 34 Y CA -1.034 56.851 58.100 -0.358 0.000 1.082 34 Y CB 1.588 39.818 38.460 -0.383 0.000 1.264 34 Y HN 0.274 nan 8.280 nan 0.000 0.478 35 I N 0.865 121.198 120.570 -0.395 0.000 2.646 35 I HA 0.270 4.438 4.170 -0.004 0.000 0.299 35 I C -1.520 174.382 176.117 -0.358 0.000 1.036 35 I CA -1.234 59.758 61.300 -0.513 0.000 1.074 35 I CB 1.827 39.349 38.000 -0.796 0.000 1.258 35 I HN 0.762 nan 8.210 nan 0.000 0.430 36 W N 7.681 128.868 121.300 -0.187 0.000 2.311 36 W HA 0.328 4.986 4.660 -0.004 0.000 0.317 36 W C -0.430 176.105 176.519 0.026 0.000 1.065 36 W CA -0.585 56.695 57.345 -0.109 0.000 1.364 36 W CB 0.783 30.085 29.460 -0.264 0.000 1.233 36 W HN 0.382 nan 8.180 nan 0.000 0.409 37 Y N 0.608 121.100 120.300 0.320 0.000 2.730 37 Y HA 0.579 5.127 4.550 -0.004 0.000 0.325 37 Y C -0.946 175.208 175.900 0.423 0.000 1.132 37 Y CA -2.272 56.023 58.100 0.325 0.000 1.206 37 Y CB 0.985 39.606 38.460 0.268 0.000 1.390 37 Y HN 0.266 nan 8.280 nan 0.000 0.555 38 N N 1.537 120.446 118.700 0.348 0.000 2.558 38 N HA 0.351 5.088 4.740 -0.004 0.000 0.242 38 N C -2.383 173.244 175.510 0.195 0.000 0.979 38 N CA -1.777 51.323 53.050 0.084 0.000 0.931 38 N CB 1.531 40.050 38.487 0.052 0.000 1.122 38 N HN 0.466 nan 8.380 nan 0.000 0.508 39 P HA -0.110 nan 4.420 nan 0.000 0.220 39 P C -0.480 176.892 177.300 0.119 0.000 1.148 39 P CA 1.297 64.510 63.100 0.188 0.000 0.803 39 P CB 0.284 32.031 31.700 0.078 0.000 0.782 40 D N -2.399 118.026 120.400 0.042 0.000 2.358 40 D HA 0.180 4.818 4.640 -0.004 0.000 0.253 40 D C -2.024 174.276 176.300 -0.000 0.000 1.288 40 D CA -2.414 51.599 54.000 0.023 0.000 0.950 40 D CB 0.931 41.731 40.800 -0.001 0.000 1.197 40 D HN -0.213 nan 8.370 nan 0.000 0.550 41 P HA -0.229 nan 4.420 nan 0.000 0.220 41 P C 1.263 178.556 177.300 -0.011 0.000 1.155 41 P CA 1.370 64.481 63.100 0.019 0.000 0.880 41 P CB 0.400 32.121 31.700 0.036 0.000 0.790 42 K N -0.629 119.763 120.400 -0.013 0.000 2.113 42 K HA -0.136 4.181 4.320 -0.004 0.000 0.208 42 K C 0.310 176.882 176.600 -0.048 0.000 1.047 42 K CA 1.032 57.304 56.287 -0.024 0.000 0.928 42 K CB -0.111 32.377 32.500 -0.019 0.000 0.716 42 K HN 0.251 nan 8.250 nan 0.000 0.446 43 E N 0.998 121.157 120.200 -0.068 0.000 2.167 43 E HA 0.016 4.364 4.350 -0.004 0.000 0.247 43 E C 0.302 176.794 176.600 -0.180 0.000 0.961 43 E CA -0.137 56.198 56.400 -0.109 0.000 0.797 43 E CB 1.256 30.894 29.700 -0.103 0.000 1.182 43 E HN 0.209 nan 8.360 nan 0.000 0.437 44 R N 2.538 122.934 120.500 -0.174 0.000 2.096 44 R HA -0.185 4.153 4.340 -0.004 0.000 0.240 44 R C 0.149 176.137 176.300 -0.521 0.000 1.139 44 R CA 1.656 57.608 56.100 -0.246 0.000 0.952 44 R CB 0.175 30.403 30.300 -0.121 0.000 0.854 44 R HN 0.141 nan 8.270 nan 0.000 0.436 45 D N 0.379 120.547 120.400 -0.386 0.000 2.363 45 D HA -0.013 4.625 4.640 -0.004 0.000 0.226 45 D C -0.018 176.013 176.300 -0.448 0.000 1.020 45 D CA 0.523 54.278 54.000 -0.408 0.000 0.892 45 D CB 0.199 40.860 40.800 -0.232 0.000 0.900 45 D HN 0.046 nan 8.370 nan 0.000 0.531 46 S N 0.237 115.650 115.700 -0.477 0.000 2.423 46 S HA 0.290 4.758 4.470 -0.004 0.000 0.317 46 S C -0.906 173.469 174.600 -0.376 0.000 1.065 46 S CA -0.580 57.448 58.200 -0.287 0.000 1.111 46 S CB -0.145 62.952 63.200 -0.172 0.000 0.968 46 S HN -0.069 nan 8.310 nan 0.000 0.474 47 Y N 2.286 122.538 120.300 -0.081 0.000 2.457 47 Y HA 0.640 5.188 4.550 -0.004 0.000 0.333 47 Y C 0.650 176.513 175.900 -0.062 0.000 1.119 47 Y CA -0.876 57.165 58.100 -0.099 0.000 1.143 47 Y CB 1.123 39.510 38.460 -0.121 0.000 1.230 47 Y HN 0.443 nan 8.280 nan 0.000 0.469 48 E N 0.515 120.724 120.200 0.016 0.000 2.317 48 E HA 0.257 4.605 4.350 -0.004 0.000 0.270 48 E C -1.375 175.361 176.600 0.227 0.000 0.885 48 E CA -0.744 55.647 56.400 -0.015 0.000 0.760 48 E CB 2.499 31.945 29.700 -0.424 0.000 1.227 48 E HN 0.685 nan 8.360 nan 0.000 0.434 49 C N 2.562 122.035 119.300 0.289 0.000 2.303 49 C HA 0.787 5.245 4.460 -0.004 0.000 0.341 49 C C 0.491 175.620 174.990 0.232 0.000 1.244 49 C CA -0.041 58.962 59.018 -0.024 0.000 1.765 49 C CB -1.210 26.292 27.740 -0.396 0.000 2.379 49 C HN 0.639 nan 8.230 nan 0.000 0.530 50 G N 4.269 113.234 108.800 0.275 0.000 2.448 50 G HA2 0.502 4.460 3.960 -0.004 0.000 0.324 50 G HA3 0.502 4.460 3.960 -0.004 0.000 0.324 50 G C -1.279 173.699 174.900 0.131 0.000 1.203 50 G CA -0.289 44.995 45.100 0.308 0.000 0.954 50 G HN 0.894 nan 8.290 nan 0.000 0.480 51 E N 1.580 121.830 120.200 0.084 0.000 2.259 51 E HA 0.241 4.588 4.350 -0.004 0.000 0.281 51 E C -0.144 176.356 176.600 -0.167 0.000 1.027 51 E CA -0.540 55.696 56.400 -0.275 0.000 0.838 51 E CB 0.747 30.241 29.700 -0.343 0.000 1.066 51 E HN 0.311 nan 8.360 nan 0.000 0.401 52 I N 5.653 126.047 120.570 -0.293 0.000 2.421 52 I HA -0.048 4.120 4.170 -0.004 0.000 0.291 52 I C 0.953 177.000 176.117 -0.116 0.000 1.089 52 I CA -0.229 60.975 61.300 -0.160 0.000 1.354 52 I CB 0.963 38.782 38.000 -0.302 0.000 1.413 52 I HN 0.567 nan 8.210 nan 0.000 0.513 53 V N 4.556 124.456 119.914 -0.024 0.000 2.599 53 V HA -0.021 4.097 4.120 -0.004 0.000 0.245 53 V C 0.874 176.966 176.094 -0.004 0.000 1.046 53 V CA 1.267 63.548 62.300 -0.032 0.000 1.065 53 V CB 0.160 31.966 31.823 -0.028 0.000 0.703 53 V HN 0.891 nan 8.190 nan 0.000 0.464 54 S N -0.438 115.286 115.700 0.040 0.000 2.643 54 S HA 0.674 5.142 4.470 -0.004 0.000 0.270 54 S C -1.164 173.500 174.600 0.108 0.000 1.166 54 S CA -0.388 57.842 58.200 0.050 0.000 0.815 54 S CB 2.552 65.766 63.200 0.024 0.000 1.139 54 S HN 0.564 nan 8.310 nan 0.000 0.472 55 E N -0.446 119.802 120.200 0.081 0.000 2.442 55 E HA 0.654 5.002 4.350 -0.004 0.000 0.278 55 E C -1.137 175.464 176.600 -0.000 0.000 1.082 55 E CA -0.852 55.591 56.400 0.071 0.000 0.861 55 E CB 1.270 31.046 29.700 0.127 0.000 1.462 55 E HN 0.931 nan 8.360 nan 0.000 0.458 56 T N -1.904 112.615 114.554 -0.058 0.000 2.778 56 T HA 0.294 4.642 4.350 -0.004 0.000 0.293 56 T C 1.038 175.671 174.700 -0.112 0.000 1.144 56 T CA 0.137 62.198 62.100 -0.065 0.000 1.010 56 T CB 1.018 69.855 68.868 -0.052 0.000 1.325 56 T HN 0.759 nan 8.240 nan 0.000 0.515 57 S N 0.623 116.272 115.700 -0.085 0.000 2.407 57 S HA -0.170 4.298 4.470 -0.004 0.000 0.235 57 S C 0.993 175.514 174.600 -0.131 0.000 1.036 57 S CA 2.180 60.325 58.200 -0.091 0.000 1.013 57 S CB -0.827 62.337 63.200 -0.059 0.000 0.820 57 S HN 0.966 nan 8.310 nan 0.000 0.476 58 D N -0.057 120.258 120.400 -0.142 0.000 2.540 58 D HA 0.291 4.929 4.640 -0.004 0.000 0.229 58 D C 0.209 176.383 176.300 -0.210 0.000 1.250 58 D CA 0.135 54.039 54.000 -0.160 0.000 0.817 58 D CB 0.263 41.007 40.800 -0.093 0.000 1.060 58 D HN 0.465 nan 8.370 nan 0.000 0.508 59 S N -1.133 114.411 115.700 -0.259 0.000 2.579 59 S HA 0.736 5.204 4.470 -0.004 0.000 0.272 59 S C -1.509 172.931 174.600 -0.267 0.000 1.141 59 S CA -0.911 57.148 58.200 -0.236 0.000 0.843 59 S CB 1.028 64.187 63.200 -0.069 0.000 1.122 59 S HN -0.055 nan 8.310 nan 0.000 0.468 60 F N 0.706 120.679 119.950 0.038 0.000 2.538 60 F HA 0.744 5.269 4.527 -0.004 0.000 0.325 60 F C 0.551 176.417 175.800 0.109 0.000 1.066 60 F CA -0.493 57.537 58.000 0.051 0.000 0.946 60 F CB 2.545 41.564 39.000 0.032 0.000 1.199 60 F HN 0.640 nan 8.300 nan 0.000 0.473 61 T N 3.531 118.276 114.554 0.318 0.000 2.881 61 T HA 0.596 4.944 4.350 -0.004 0.000 0.291 61 T C -1.178 173.642 174.700 0.200 0.000 0.990 61 T CA -0.436 61.776 62.100 0.186 0.000 0.976 61 T CB 0.689 69.591 68.868 0.056 0.000 0.970 61 T HN 0.360 nan 8.240 nan 0.000 0.438 62 F N 0.182 120.092 119.950 -0.068 0.000 2.631 62 F HA 0.815 5.340 4.527 -0.004 0.000 0.328 62 F C -0.576 175.136 175.800 -0.147 0.000 1.067 62 F CA -1.612 56.311 58.000 -0.128 0.000 0.969 62 F CB 1.189 40.087 39.000 -0.169 0.000 1.332 62 F HN 0.111 nan 8.300 nan 0.000 0.490 63 K N 1.299 121.663 120.400 -0.060 0.000 2.206 63 K HA 0.416 4.734 4.320 -0.004 0.000 0.264 63 K C -0.221 176.329 176.600 -0.084 0.000 0.967 63 K CA -0.669 55.533 56.287 -0.140 0.000 0.844 63 K CB 1.996 34.462 32.500 -0.057 0.000 1.099 63 K HN 0.947 nan 8.250 nan 0.000 0.441 64 T N -2.039 112.406 114.554 -0.181 0.000 2.754 64 T HA 0.056 4.404 4.350 -0.004 0.000 0.286 64 T C 1.719 176.486 174.700 0.113 0.000 0.997 64 T CA -0.681 61.376 62.100 -0.073 0.000 0.982 64 T CB 0.594 69.415 68.868 -0.078 0.000 1.027 64 T HN 0.281 nan 8.240 nan 0.000 0.529 65 V N 0.252 120.318 119.914 0.254 0.000 2.332 65 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 65 V C 2.398 178.562 176.094 0.118 0.000 1.055 65 V CA 1.996 64.412 62.300 0.194 0.000 1.038 65 V CB -1.321 30.629 31.823 0.212 0.000 0.651 65 V HN 0.957 nan 8.190 nan 0.000 0.450 66 D N 1.303 121.765 120.400 0.104 0.000 2.097 66 D HA 0.052 4.690 4.640 -0.004 0.000 0.197 66 D C 1.827 178.148 176.300 0.036 0.000 0.984 66 D CA 1.878 55.916 54.000 0.063 0.000 0.826 66 D CB -0.178 40.655 40.800 0.056 0.000 0.973 66 D HN 0.754 nan 8.370 nan 0.000 0.460 67 G N 0.056 108.866 108.800 0.016 0.000 2.902 67 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.215 67 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.215 67 G C 0.095 174.970 174.900 -0.042 0.000 0.976 67 G CA -0.155 44.941 45.100 -0.007 0.000 0.794 67 G HN 0.358 nan 8.290 nan 0.000 0.557 68 Q N 1.396 121.161 119.800 -0.057 0.000 2.312 68 Q HA 0.567 4.905 4.340 -0.004 0.000 0.236 68 Q C -1.107 174.785 176.000 -0.179 0.000 0.965 68 Q CA -0.051 55.696 55.803 -0.095 0.000 0.894 68 Q CB 0.886 29.577 28.738 -0.078 0.000 1.225 68 Q HN 0.188 nan 8.270 nan 0.000 0.478 69 D N 2.148 122.427 120.400 -0.202 0.000 2.375 69 D HA 0.467 5.105 4.640 -0.004 0.000 0.247 69 D C -0.608 175.473 176.300 -0.365 0.000 1.061 69 D CA -0.339 53.474 54.000 -0.311 0.000 0.834 69 D CB 1.199 41.873 40.800 -0.210 0.000 1.247 69 D HN 0.415 nan 8.370 nan 0.000 0.489 70 R N 1.024 121.139 120.500 -0.640 0.000 2.854 70 R HA 0.594 4.931 4.340 -0.004 0.000 0.271 70 R C -0.091 175.932 176.300 -0.461 0.000 0.996 70 R CA -0.907 54.881 56.100 -0.521 0.000 0.961 70 R CB 1.972 31.941 30.300 -0.551 0.000 1.182 70 R HN 0.407 nan 8.270 nan 0.000 0.479 71 Q N 0.093 119.813 119.800 -0.133 0.000 2.572 71 Q HA 0.799 5.136 4.340 -0.004 0.000 0.284 71 Q C -1.127 174.982 176.000 0.180 0.000 1.091 71 Q CA -1.219 54.621 55.803 0.062 0.000 0.840 71 Q CB 2.430 31.190 28.738 0.036 0.000 1.433 71 Q HN 0.285 nan 8.270 nan 0.000 0.471 72 V N -0.457 119.589 119.914 0.220 0.000 2.966 72 V HA 0.269 4.387 4.120 -0.004 0.000 0.288 72 V C -1.740 174.433 176.094 0.131 0.000 1.380 72 V CA -0.810 61.609 62.300 0.199 0.000 0.966 72 V CB 2.220 34.217 31.823 0.289 0.000 1.115 72 V HN 0.720 nan 8.190 nan 0.000 0.436 73 K N 3.883 124.324 120.400 0.069 0.000 2.436 73 K HA 0.210 4.528 4.320 -0.004 0.000 0.275 73 K C 1.040 177.640 176.600 0.001 0.000 0.999 73 K CA 0.078 56.366 56.287 0.002 0.000 0.980 73 K CB 0.646 33.146 32.500 -0.001 0.000 0.919 73 K HN 0.671 nan 8.250 nan 0.000 0.484 74 K N 1.705 122.024 120.400 -0.135 0.000 2.218 74 K HA -0.202 4.116 4.320 -0.004 0.000 0.205 74 K C 0.803 177.407 176.600 0.006 0.000 1.046 74 K CA 1.673 57.859 56.287 -0.168 0.000 0.933 74 K CB 0.002 32.237 32.500 -0.441 0.000 0.728 74 K HN 0.509 nan 8.250 nan 0.000 0.454 75 D N 0.832 121.229 120.400 -0.005 0.000 2.183 75 D HA -0.096 4.542 4.640 -0.004 0.000 0.203 75 D C 0.588 176.916 176.300 0.046 0.000 0.969 75 D CA 1.062 55.073 54.000 0.019 0.000 0.842 75 D CB 0.013 40.816 40.800 0.005 0.000 0.957 75 D HN 0.139 nan 8.370 nan 0.000 0.484 76 D N 0.143 120.579 120.400 0.061 0.000 2.491 76 D HA 0.270 4.908 4.640 -0.004 0.000 0.228 76 D C -0.224 176.139 176.300 0.105 0.000 1.183 76 D CA -0.027 54.020 54.000 0.079 0.000 0.827 76 D CB 0.140 40.988 40.800 0.080 0.000 0.989 76 D HN 0.039 nan 8.370 nan 0.000 0.494 77 A N 0.906 123.795 122.820 0.114 0.000 2.274 77 A HA 0.341 4.658 4.320 -0.004 0.000 0.309 77 A C 0.332 177.931 177.584 0.025 0.000 1.226 77 A CA -0.659 51.447 52.037 0.115 0.000 0.853 77 A CB 0.587 19.765 19.000 0.297 0.000 1.146 77 A HN -0.069 nan 8.150 nan 0.000 0.518 78 N N 2.545 121.240 118.700 -0.009 0.000 3.229 78 N HA 0.094 4.832 4.740 -0.004 0.000 0.275 78 N C -0.239 175.216 175.510 -0.093 0.000 1.225 78 N CA 0.072 53.112 53.050 -0.017 0.000 1.119 78 N CB 0.730 39.232 38.487 0.025 0.000 1.392 78 N HN 0.806 nan 8.380 nan 0.000 0.520 79 Q N 1.083 120.710 119.800 -0.288 0.000 2.310 79 Q HA -0.058 4.279 4.340 -0.004 0.000 0.315 79 Q C 0.268 176.075 176.000 -0.322 0.000 1.081 79 Q CA 0.487 55.947 55.803 -0.572 0.000 0.981 79 Q CB 0.810 28.799 28.738 -1.248 0.000 1.184 79 Q HN 0.345 nan 8.270 nan 0.000 0.389 80 R N 3.739 124.034 120.500 -0.341 0.000 2.340 80 R HA 0.131 4.468 4.340 -0.004 0.000 0.300 80 R C -0.578 175.826 176.300 0.174 0.000 1.069 80 R CA -0.569 55.373 56.100 -0.264 0.000 0.984 80 R CB 0.580 30.406 30.300 -0.791 0.000 1.003 80 R HN 0.672 nan 8.270 nan 0.000 0.459 81 N N 4.420 123.319 118.700 0.331 0.000 2.479 81 N HA 0.101 4.839 4.740 -0.004 0.000 0.257 81 N C -2.388 173.275 175.510 0.255 0.000 1.232 81 N CA -1.128 52.116 53.050 0.324 0.000 0.920 81 N CB 0.779 39.376 38.487 0.182 0.000 1.105 81 N HN 0.451 nan 8.380 nan 0.000 0.444 82 P HA -0.004 nan 4.420 nan 0.000 0.263 82 P C 0.999 178.387 177.300 0.148 0.000 1.195 82 P CA -0.048 63.155 63.100 0.172 0.000 0.762 82 P CB 0.277 32.055 31.700 0.130 0.000 0.799 83 I N 3.165 123.757 120.570 0.036 0.000 3.102 83 I HA -0.240 3.928 4.170 -0.004 0.000 0.278 83 I C 1.309 177.431 176.117 0.008 0.000 1.316 83 I CA 1.303 62.623 61.300 0.032 0.000 1.425 83 I CB -0.828 37.151 38.000 -0.035 0.000 1.073 83 I HN 0.237 nan 8.210 nan 0.000 0.503 84 K N -0.547 119.801 120.400 -0.088 0.000 2.432 84 K HA 0.022 4.339 4.320 -0.004 0.000 0.196 84 K C 1.165 177.647 176.600 -0.196 0.000 1.038 84 K CA 0.951 57.124 56.287 -0.189 0.000 0.986 84 K CB -0.458 31.849 32.500 -0.321 0.000 0.782 84 K HN 0.319 nan 8.250 nan 0.000 0.485 85 F N 2.050 122.010 119.950 0.016 0.000 2.530 85 F HA 0.117 4.642 4.527 -0.004 0.000 0.292 85 F C 0.046 175.879 175.800 0.055 0.000 1.109 85 F CA -0.410 57.608 58.000 0.030 0.000 1.450 85 F CB -0.059 38.959 39.000 0.029 0.000 1.114 85 F HN -0.094 nan 8.300 nan 0.000 0.560 86 D N 0.622 121.178 120.400 0.260 0.000 2.455 86 D HA 0.316 4.954 4.640 -0.004 0.000 0.265 86 D C 1.340 177.709 176.300 0.114 0.000 1.284 86 D CA 1.423 55.546 54.000 0.205 0.000 0.944 86 D CB 0.149 41.076 40.800 0.212 0.000 1.121 86 D HN 0.466 nan 8.370 nan 0.000 0.525 87 G N 1.385 110.239 108.800 0.089 0.000 2.255 87 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.196 87 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.196 87 G C 0.452 175.394 174.900 0.070 0.000 0.998 87 G CA -0.158 44.971 45.100 0.048 0.000 0.656 87 G HN 0.612 nan 8.290 nan 0.000 0.490 88 V N 1.502 121.490 119.914 0.123 0.000 2.726 88 V HA 0.092 4.209 4.120 -0.004 0.000 0.304 88 V C 1.616 177.770 176.094 0.099 0.000 1.115 88 V CA 1.960 64.345 62.300 0.141 0.000 1.264 88 V CB 0.897 32.846 31.823 0.209 0.000 0.867 88 V HN 0.546 nan 8.190 nan 0.000 0.498 89 E N 3.166 123.431 120.200 0.108 0.000 2.358 89 E HA -0.013 4.335 4.350 -0.004 0.000 0.195 89 E C 0.148 176.854 176.600 0.175 0.000 1.010 89 E CA 0.572 57.042 56.400 0.115 0.000 0.856 89 E CB 0.244 30.029 29.700 0.142 0.000 0.795 89 E HN 0.711 nan 8.360 nan 0.000 0.504 90 D N -0.110 120.383 120.400 0.155 0.000 2.358 90 D HA 0.086 4.724 4.640 -0.004 0.000 0.253 90 D C 0.740 177.080 176.300 0.066 0.000 1.288 90 D CA -0.197 53.886 54.000 0.140 0.000 0.950 90 D CB 0.742 41.612 40.800 0.117 0.000 1.197 90 D HN -0.054 nan 8.370 nan 0.000 0.550 91 M N 0.978 120.598 119.600 0.034 0.000 2.623 91 M HA -0.094 4.384 4.480 -0.004 0.000 0.258 91 M C 1.502 177.780 176.300 -0.036 0.000 1.067 91 M CA 0.543 55.838 55.300 -0.009 0.000 1.068 91 M CB -0.399 32.199 32.600 -0.003 0.000 1.409 91 M HN 0.100 nan 8.290 nan 0.000 0.504 92 S N 1.253 116.937 115.700 -0.026 0.000 2.419 92 S HA -0.117 4.350 4.470 -0.004 0.000 0.233 92 S C 1.627 176.207 174.600 -0.034 0.000 1.016 92 S CA 1.226 59.409 58.200 -0.029 0.000 0.974 92 S CB -0.221 62.963 63.200 -0.026 0.000 0.786 92 S HN 0.619 nan 8.310 nan 0.000 0.492 93 E N 0.794 120.976 120.200 -0.030 0.000 2.299 93 E HA 0.100 4.447 4.350 -0.004 0.000 0.193 93 E C 0.027 176.479 176.600 -0.248 0.000 0.998 93 E CA -0.073 56.308 56.400 -0.033 0.000 0.851 93 E CB -0.186 29.576 29.700 0.102 0.000 0.795 93 E HN 0.446 nan 8.360 nan 0.000 0.492 94 L N 1.594 122.589 121.223 -0.379 0.000 2.554 94 L HA -0.096 4.242 4.340 -0.004 0.000 0.293 94 L C 1.329 177.868 176.870 -0.552 0.000 1.252 94 L CA -0.129 54.287 54.840 -0.706 0.000 0.862 94 L CB 0.373 42.210 42.059 -0.369 0.000 1.113 94 L HN 0.064 nan 8.230 nan 0.000 0.510 95 S N 0.433 115.698 115.700 -0.724 0.000 2.406 95 S HA 0.021 4.489 4.470 -0.004 0.000 0.224 95 S C -0.135 174.242 174.600 -0.373 0.000 1.030 95 S CA 0.674 58.558 58.200 -0.527 0.000 0.958 95 S CB -0.013 62.759 63.200 -0.713 0.000 0.811 95 S HN 0.402 nan 8.310 nan 0.000 0.489 96 Y N 1.250 121.485 120.300 -0.108 0.000 2.334 96 Y HA 0.636 5.184 4.550 -0.004 0.000 0.336 96 Y C -0.533 175.342 175.900 -0.041 0.000 0.960 96 Y CA -1.885 56.192 58.100 -0.038 0.000 1.164 96 Y CB 0.708 39.166 38.460 -0.004 0.000 1.155 96 Y HN -0.002 nan 8.280 nan 0.000 0.478 97 L N 6.422 127.720 121.223 0.124 0.000 2.297 97 L HA 0.513 4.851 4.340 -0.004 0.000 0.277 97 L C -1.060 175.858 176.870 0.079 0.000 1.040 97 L CA -0.319 54.564 54.840 0.072 0.000 0.867 97 L CB -0.400 41.690 42.059 0.052 0.000 1.244 97 L HN 0.807 nan 8.230 nan 0.000 0.433 98 N N 0.565 119.304 118.700 0.065 0.000 2.416 98 N HA 0.319 5.057 4.740 -0.004 0.000 0.276 98 N C 0.220 175.721 175.510 -0.014 0.000 1.261 98 N CA -0.808 52.261 53.050 0.032 0.000 0.790 98 N CB 0.695 39.196 38.487 0.024 0.000 1.554 98 N HN 0.311 nan 8.380 nan 0.000 0.481 99 E N -0.434 119.747 120.200 -0.033 0.000 2.068 99 E HA -0.202 4.146 4.350 -0.004 0.000 0.207 99 E C -0.923 175.582 176.600 -0.159 0.000 1.032 99 E CA 2.218 58.584 56.400 -0.056 0.000 0.839 99 E CB -0.937 28.753 29.700 -0.016 0.000 0.758 99 E HN 0.639 nan 8.360 nan 0.000 0.457 100 P HA -0.156 nan 4.420 nan 0.000 0.217 100 P C 1.161 178.079 177.300 -0.636 0.000 1.150 100 P CA 1.767 64.396 63.100 -0.785 0.000 0.832 100 P CB 0.067 30.808 31.700 -1.597 0.000 0.787 101 A N 0.323 122.942 122.820 -0.335 0.000 1.877 101 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 101 A C 2.493 180.092 177.584 0.025 0.000 1.186 101 A CA 1.958 53.991 52.037 -0.006 0.000 0.620 101 A CB -1.678 17.413 19.000 0.152 0.000 0.822 101 A HN 0.072 nan 8.150 nan 0.000 0.443 102 V N -1.341 118.581 119.914 0.013 0.000 2.626 102 V HA -0.178 3.940 4.120 -0.004 0.000 0.252 102 V C 2.192 178.327 176.094 0.067 0.000 1.067 102 V CA 1.879 64.205 62.300 0.043 0.000 1.081 102 V CB -0.817 31.039 31.823 0.055 0.000 0.686 102 V HN 0.637 nan 8.190 nan 0.000 0.468 103 F N 0.442 120.324 119.950 -0.114 0.000 2.416 103 F HA 0.027 4.552 4.527 -0.003 0.000 0.296 103 F C 2.235 177.970 175.800 -0.109 0.000 1.099 103 F CA 1.508 59.436 58.000 -0.120 0.000 1.427 103 F CB -0.400 38.510 39.000 -0.150 0.000 1.079 103 F HN 0.300 nan 8.300 nan 0.000 0.536 104 H N -0.344 118.495 119.070 -0.385 0.000 2.423 104 H HA -0.093 4.461 4.556 -0.004 0.000 0.297 104 H C 2.080 177.275 175.328 -0.221 0.000 1.075 104 H CA 2.085 57.905 56.048 -0.380 0.000 1.342 104 H CB -0.307 29.346 29.762 -0.182 0.000 1.395 104 H HN 0.281 nan 8.280 nan 0.000 0.530 105 N N -0.382 118.262 118.700 -0.093 0.000 2.171 105 N HA -0.078 4.660 4.740 -0.004 0.000 0.184 105 N C 1.747 177.167 175.510 -0.150 0.000 1.021 105 N CA 1.072 54.079 53.050 -0.071 0.000 0.854 105 N CB -0.099 38.402 38.487 0.023 0.000 0.994 105 N HN 0.362 nan 8.380 nan 0.000 0.426 106 L N -0.052 121.062 121.223 -0.181 0.000 2.141 106 L HA -0.067 4.270 4.340 -0.004 0.000 0.209 106 L C 2.609 179.338 176.870 -0.235 0.000 1.094 106 L CA 0.753 55.494 54.840 -0.166 0.000 0.763 106 L CB -0.355 41.634 42.059 -0.117 0.000 0.908 106 L HN 0.243 nan 8.230 nan 0.000 0.437 107 R N 0.152 120.369 120.500 -0.472 0.000 2.075 107 R HA -0.150 4.188 4.340 -0.004 0.000 0.230 107 R C 2.285 178.433 176.300 -0.253 0.000 1.140 107 R CA 1.813 57.649 56.100 -0.439 0.000 0.928 107 R CB -0.366 29.523 30.300 -0.684 0.000 0.834 107 R HN 0.070 nan 8.270 nan 0.000 0.429 108 V N 1.526 121.224 119.914 -0.360 0.000 2.222 108 V HA -0.376 3.742 4.120 -0.004 0.000 0.252 108 V C 2.557 178.578 176.094 -0.122 0.000 1.060 108 V CA 2.495 64.650 62.300 -0.242 0.000 1.027 108 V CB -0.631 31.051 31.823 -0.235 0.000 0.644 108 V HN 0.464 nan 8.190 nan 0.000 0.448 109 R N -1.514 118.930 120.500 -0.093 0.000 2.091 109 R HA -0.218 4.119 4.340 -0.004 0.000 0.238 109 R C 2.314 178.591 176.300 -0.038 0.000 1.136 109 R CA 2.195 58.263 56.100 -0.054 0.000 0.959 109 R CB -0.602 29.675 30.300 -0.038 0.000 0.856 109 R HN 0.642 nan 8.270 nan 0.000 0.437 110 Y N 2.026 122.240 120.300 -0.145 0.000 2.181 110 Y HA -0.151 4.397 4.550 -0.004 0.000 0.288 110 Y C 1.738 177.576 175.900 -0.104 0.000 1.146 110 Y CA 1.376 59.398 58.100 -0.131 0.000 1.164 110 Y CB -0.201 38.177 38.460 -0.137 0.000 0.982 110 Y HN 0.005 nan 8.280 nan 0.000 0.515 111 N N 0.277 118.926 118.700 -0.085 0.000 2.519 111 N HA -0.140 4.598 4.740 -0.004 0.000 0.186 111 N C 0.997 176.412 175.510 -0.159 0.000 1.062 111 N CA 1.073 54.042 53.050 -0.135 0.000 0.910 111 N CB -0.185 38.259 38.487 -0.071 0.000 0.958 111 N HN 0.592 nan 8.380 nan 0.000 0.445 112 Q N -0.024 119.685 119.800 -0.151 0.000 2.220 112 Q HA 0.042 4.380 4.340 -0.004 0.000 0.205 112 Q C -0.689 175.227 176.000 -0.141 0.000 0.865 112 Q CA -0.084 55.648 55.803 -0.119 0.000 0.960 112 Q CB 0.577 29.265 28.738 -0.084 0.000 1.097 112 Q HN 0.100 nan 8.270 nan 0.000 0.493 113 D N -0.147 120.108 120.400 -0.241 0.000 3.068 113 D HA -0.163 4.475 4.640 -0.004 0.000 0.218 113 D C -0.944 175.256 176.300 -0.167 0.000 1.145 113 D CA 0.706 54.560 54.000 -0.243 0.000 0.896 113 D CB -1.161 39.561 40.800 -0.130 0.000 1.105 113 D HN 0.279 nan 8.370 nan 0.000 0.423 114 L N 1.498 122.635 121.223 -0.143 0.000 2.287 114 L HA 0.358 4.696 4.340 -0.004 0.000 0.280 114 L C 2.045 178.858 176.870 -0.095 0.000 1.055 114 L CA -0.545 54.239 54.840 -0.095 0.000 0.863 114 L CB 0.551 42.571 42.059 -0.065 0.000 1.245 114 L HN 0.132 nan 8.230 nan 0.000 0.432 115 I N -1.084 119.373 120.570 -0.189 0.000 3.059 115 I HA 0.028 4.195 4.170 -0.004 0.000 0.270 115 I C -0.046 175.801 176.117 -0.450 0.000 1.238 115 I CA 0.429 61.556 61.300 -0.288 0.000 1.478 115 I CB -0.013 37.708 38.000 -0.466 0.000 1.097 115 I HN 0.236 nan 8.210 nan 0.000 0.455 116 Y N 2.080 122.293 120.300 -0.146 0.000 2.361 116 Y HA 0.622 5.169 4.550 -0.004 0.000 0.332 116 Y C 0.077 175.848 175.900 -0.216 0.000 1.101 116 Y CA -0.607 57.364 58.100 -0.215 0.000 1.137 116 Y CB 1.675 39.949 38.460 -0.311 0.000 1.207 116 Y HN -0.052 nan 8.280 nan 0.000 0.463 117 T N 1.507 116.010 114.554 -0.085 0.000 2.932 117 T HA 0.370 4.717 4.350 -0.004 0.000 0.318 117 T C -1.675 172.938 174.700 -0.144 0.000 1.265 117 T CA -1.020 61.014 62.100 -0.109 0.000 1.036 117 T CB 0.833 69.682 68.868 -0.032 0.000 1.209 117 T HN 0.212 nan 8.240 nan 0.000 0.484 118 Y N 0.723 121.025 120.300 0.003 0.000 2.334 118 Y HA 0.523 5.071 4.550 -0.004 0.000 0.328 118 Y C 1.049 176.860 175.900 -0.148 0.000 1.130 118 Y CA -0.889 57.174 58.100 -0.062 0.000 1.163 118 Y CB 1.754 40.184 38.460 -0.049 0.000 1.207 118 Y HN 0.616 nan 8.280 nan 0.000 0.471 119 S N 1.850 117.452 115.700 -0.164 0.000 2.499 119 S HA 0.516 4.984 4.470 -0.004 0.000 0.238 119 S C 0.646 174.860 174.600 -0.644 0.000 1.205 119 S CA 0.053 58.030 58.200 -0.371 0.000 1.203 119 S CB -0.037 62.922 63.200 -0.402 0.000 0.954 119 S HN 1.201 nan 8.310 nan 0.000 0.484 120 G N 1.498 110.096 108.800 -0.336 0.000 2.785 120 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.218 120 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.218 120 G C 0.254 175.029 174.900 -0.208 0.000 1.251 120 G CA -0.259 44.684 45.100 -0.261 0.000 1.129 120 G HN 0.340 nan 8.290 nan 0.000 0.573 121 L N 1.419 122.585 121.223 -0.095 0.000 2.375 121 L HA 0.383 4.721 4.340 -0.004 0.000 0.215 121 L C 1.244 178.256 176.870 0.236 0.000 1.108 121 L CA 0.520 55.404 54.840 0.074 0.000 0.830 121 L CB -0.284 41.882 42.059 0.178 0.000 0.959 121 L HN 0.412 nan 8.230 nan 0.000 0.457 122 F N -1.210 118.885 119.950 0.242 0.000 2.440 122 F HA 0.662 5.187 4.527 -0.004 0.000 0.328 122 F C -0.315 175.675 175.800 0.317 0.000 1.070 122 F CA -1.801 56.383 58.000 0.308 0.000 1.011 122 F CB 0.482 39.703 39.000 0.367 0.000 1.226 122 F HN -0.342 nan 8.300 nan 0.000 0.491 123 L N 1.642 123.138 121.223 0.454 0.000 2.400 123 L HA 0.828 5.165 4.340 -0.004 0.000 0.264 123 L C -0.920 176.097 176.870 0.244 0.000 1.061 123 L CA -0.745 54.259 54.840 0.273 0.000 0.799 123 L CB 1.818 43.973 42.059 0.160 0.000 1.240 123 L HN 0.621 nan 8.230 nan 0.000 0.461 124 V N 1.457 121.447 119.914 0.127 0.000 2.876 124 V HA 0.874 4.992 4.120 -0.004 0.000 0.312 124 V C -0.767 175.349 176.094 0.037 0.000 1.085 124 V CA -0.345 62.015 62.300 0.099 0.000 0.945 124 V CB 1.686 33.550 31.823 0.067 0.000 1.017 124 V HN 0.918 nan 8.190 nan 0.000 0.428 125 A N 3.457 126.258 122.820 -0.032 0.000 2.499 125 A HA 0.734 5.052 4.320 -0.004 0.000 0.280 125 A C -1.114 176.350 177.584 -0.200 0.000 1.135 125 A CA -0.401 51.528 52.037 -0.180 0.000 0.744 125 A CB 1.287 20.219 19.000 -0.113 0.000 1.213 125 A HN 0.673 nan 8.150 nan 0.000 0.434 126 V N 3.365 123.139 119.914 -0.234 0.000 2.385 126 V HA 0.184 4.301 4.120 -0.004 0.000 0.269 126 V C 0.717 176.673 176.094 -0.229 0.000 1.043 126 V CA -1.011 61.135 62.300 -0.257 0.000 0.906 126 V CB 0.904 32.514 31.823 -0.354 0.000 0.995 126 V HN 0.878 nan 8.190 nan 0.000 0.467 127 N N 7.868 126.388 118.700 -0.300 0.000 2.217 127 N HA -0.019 4.719 4.740 -0.004 0.000 0.268 127 N C -1.129 174.264 175.510 -0.194 0.000 1.290 127 N CA -0.785 52.025 53.050 -0.400 0.000 0.831 127 N CB 1.517 39.508 38.487 -0.827 0.000 1.057 127 N HN 0.390 nan 8.380 nan 0.000 0.481 128 P HA 0.007 nan 4.420 nan 0.000 0.222 128 P C 0.023 177.393 177.300 0.117 0.000 1.157 128 P CA 0.424 63.547 63.100 0.038 0.000 0.816 128 P CB 0.206 31.875 31.700 -0.051 0.000 0.813 129 F N -0.194 119.786 119.950 0.050 0.000 3.057 129 F HA -0.235 4.290 4.527 -0.004 0.000 0.287 129 F C 0.482 176.290 175.800 0.014 0.000 0.834 129 F CA 1.062 59.082 58.000 0.033 0.000 1.147 129 F CB -2.261 36.767 39.000 0.046 0.000 1.245 129 F HN 0.215 nan 8.300 nan 0.000 0.509 130 K N -1.354 119.131 120.400 0.142 0.000 2.610 130 K HA 0.657 4.975 4.320 -0.004 0.000 0.278 130 K C -0.726 175.895 176.600 0.035 0.000 0.964 130 K CA -1.242 55.091 56.287 0.076 0.000 0.859 130 K CB 1.402 33.929 32.500 0.046 0.000 1.434 130 K HN 0.038 nan 8.250 nan 0.000 0.410 131 R N 1.685 122.200 120.500 0.025 0.000 2.539 131 R HA 0.447 4.784 4.340 -0.004 0.000 0.275 131 R C -0.282 176.000 176.300 -0.030 0.000 1.077 131 R CA -0.272 55.837 56.100 0.015 0.000 1.097 131 R CB 0.314 30.625 30.300 0.017 0.000 1.018 131 R HN 0.512 nan 8.270 nan 0.000 0.483 132 I N 3.176 123.719 120.570 -0.045 0.000 2.571 132 I HA 0.205 4.373 4.170 -0.004 0.000 0.289 132 I C -1.950 174.027 176.117 -0.234 0.000 1.115 132 I CA -2.301 58.901 61.300 -0.162 0.000 1.045 132 I CB 2.667 40.574 38.000 -0.154 0.000 1.238 132 I HN 0.439 nan 8.210 nan 0.000 0.424 133 P HA 0.054 nan 4.420 nan 0.000 0.238 133 P C 0.505 177.604 177.300 -0.335 0.000 1.649 133 P CA 0.501 63.374 63.100 -0.377 0.000 0.960 133 P CB -0.456 30.913 31.700 -0.553 0.000 1.911 134 I N -4.452 115.902 120.570 -0.360 0.000 4.009 134 I HA 0.257 4.425 4.170 -0.004 0.000 0.331 134 I C -0.375 175.464 176.117 -0.464 0.000 1.462 134 I CA -0.540 60.535 61.300 -0.376 0.000 1.117 134 I CB 0.019 37.763 38.000 -0.427 0.000 1.091 134 I HN -0.200 nan 8.210 nan 0.000 0.410 135 Y N 1.651 122.032 120.300 0.136 0.000 2.698 135 Y HA 0.309 4.857 4.550 -0.004 0.000 0.261 135 Y C 1.102 177.194 175.900 0.321 0.000 1.104 135 Y CA -1.006 57.273 58.100 0.298 0.000 1.145 135 Y CB -0.216 38.376 38.460 0.220 0.000 1.191 135 Y HN 0.146 nan 8.280 nan 0.000 0.564 136 T N -3.468 111.277 114.554 0.319 0.000 2.816 136 T HA 0.095 4.442 4.350 -0.004 0.000 0.282 136 T C 1.262 176.098 174.700 0.227 0.000 0.993 136 T CA -0.453 61.780 62.100 0.222 0.000 0.994 136 T CB 1.366 70.320 68.868 0.143 0.000 1.025 136 T HN 0.153 nan 8.240 nan 0.000 0.529 137 Q N 0.354 120.239 119.800 0.141 0.000 2.170 137 Q HA -0.128 4.209 4.340 -0.004 0.000 0.203 137 Q C 1.837 177.900 176.000 0.105 0.000 0.976 137 Q CA 1.828 57.687 55.803 0.093 0.000 0.858 137 Q CB -0.608 28.159 28.738 0.048 0.000 0.907 137 Q HN 0.832 nan 8.270 nan 0.000 0.433 138 E N -0.697 119.573 120.200 0.115 0.000 2.077 138 E HA -0.136 4.212 4.350 -0.004 0.000 0.193 138 E C 1.722 178.415 176.600 0.155 0.000 0.989 138 E CA 1.517 57.983 56.400 0.110 0.000 0.800 138 E CB -0.171 29.591 29.700 0.104 0.000 0.746 138 E HN 0.384 nan 8.360 nan 0.000 0.452 139 M N -0.093 119.645 119.600 0.229 0.000 2.419 139 M HA -0.021 4.456 4.480 -0.004 0.000 0.264 139 M C 2.055 178.639 176.300 0.474 0.000 1.082 139 M CA 0.660 56.160 55.300 0.333 0.000 1.119 139 M CB -0.206 32.584 32.600 0.317 0.000 1.398 139 M HN 0.040 nan 8.290 nan 0.000 0.453 140 V N 0.985 121.105 119.914 0.344 0.000 2.307 140 V HA -0.255 3.862 4.120 -0.004 0.000 0.245 140 V C 1.926 178.165 176.094 0.241 0.000 1.045 140 V CA 1.836 64.253 62.300 0.195 0.000 1.024 140 V CB -0.580 31.226 31.823 -0.028 0.000 0.651 140 V HN 0.360 nan 8.190 nan 0.000 0.449 141 D N -0.040 120.441 120.400 0.136 0.000 2.149 141 D HA -0.156 4.482 4.640 -0.004 0.000 0.198 141 D C 2.088 178.439 176.300 0.086 0.000 0.990 141 D CA 1.382 55.430 54.000 0.080 0.000 0.839 141 D CB -0.182 40.639 40.800 0.035 0.000 0.948 141 D HN 0.395 nan 8.370 nan 0.000 0.460 142 I N 0.229 120.842 120.570 0.073 0.000 2.118 142 I HA -0.305 3.863 4.170 -0.004 0.000 0.241 142 I C 2.211 178.263 176.117 -0.108 0.000 1.070 142 I CA 1.196 62.435 61.300 -0.101 0.000 1.327 142 I CB -0.298 37.543 38.000 -0.264 0.000 1.034 142 I HN -0.097 nan 8.210 nan 0.000 0.405 143 F N 0.923 120.912 119.950 0.065 0.000 2.293 143 F HA -0.080 4.444 4.527 -0.004 0.000 0.300 143 F C 1.522 177.421 175.800 0.166 0.000 1.086 143 F CA 0.690 58.741 58.000 0.085 0.000 1.375 143 F CB -0.388 38.632 39.000 0.033 0.000 1.045 143 F HN -0.080 nan 8.300 nan 0.000 0.516 144 K N 1.077 121.716 120.400 0.398 0.000 2.504 144 K HA -0.003 4.315 4.320 -0.004 0.000 0.278 144 K C 1.073 177.783 176.600 0.184 0.000 1.025 144 K CA 0.947 57.413 56.287 0.297 0.000 1.093 144 K CB -0.129 32.437 32.500 0.111 0.000 0.873 144 K HN 0.469 nan 8.250 nan 0.000 0.483 145 G N 3.852 112.770 108.800 0.197 0.000 2.203 145 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.263 145 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.263 145 G C -0.344 174.609 174.900 0.089 0.000 1.012 145 G CA 0.179 45.354 45.100 0.126 0.000 0.749 145 G HN 0.581 nan 8.290 nan 0.000 0.512 146 R N -0.043 120.522 120.500 0.109 0.000 2.460 146 R HA 0.494 4.832 4.340 -0.004 0.000 0.303 146 R C 0.835 177.179 176.300 0.072 0.000 0.968 146 R CA -0.985 55.153 56.100 0.064 0.000 0.889 146 R CB 0.763 31.079 30.300 0.025 0.000 1.123 146 R HN 0.389 nan 8.270 nan 0.000 0.455 147 R N 1.238 121.763 120.500 0.041 0.000 2.643 147 R HA 0.083 4.421 4.340 -0.004 0.000 0.270 147 R C 1.510 177.835 176.300 0.041 0.000 1.061 147 R CA -0.047 56.072 56.100 0.031 0.000 1.107 147 R CB 0.742 31.052 30.300 0.017 0.000 0.999 147 R HN 0.518 nan 8.270 nan 0.000 0.460 148 R N 1.721 122.232 120.500 0.020 0.000 2.117 148 R HA -0.210 4.128 4.340 -0.004 0.000 0.243 148 R C 1.672 177.984 176.300 0.020 0.000 1.143 148 R CA 2.150 58.257 56.100 0.012 0.000 0.968 148 R CB -0.099 30.128 30.300 -0.122 0.000 0.863 148 R HN 0.688 nan 8.270 nan 0.000 0.444 149 N N 0.963 119.663 118.700 0.000 0.000 2.120 149 N HA -0.211 4.527 4.740 -0.004 0.000 0.188 149 N C 1.192 176.729 175.510 0.045 0.000 1.024 149 N CA 1.663 54.725 53.050 0.020 0.000 0.852 149 N CB -0.672 37.824 38.487 0.015 0.000 1.003 149 N HN 0.445 nan 8.380 nan 0.000 0.424 150 E N 0.865 121.085 120.200 0.033 0.000 2.160 150 E HA -0.081 4.267 4.350 -0.004 0.000 0.195 150 E C 0.864 177.459 176.600 -0.008 0.000 0.991 150 E CA 0.996 57.403 56.400 0.013 0.000 0.810 150 E CB -0.315 29.382 29.700 -0.005 0.000 0.742 150 E HN 0.413 nan 8.360 nan 0.000 0.466 151 V N -1.630 118.304 119.914 0.034 0.000 3.103 151 V HA 0.740 4.858 4.120 -0.004 0.000 0.318 151 V C 0.136 176.352 176.094 0.204 0.000 1.114 151 V CA -1.031 61.297 62.300 0.047 0.000 1.020 151 V CB 1.530 33.276 31.823 -0.127 0.000 1.085 151 V HN 0.136 nan 8.190 nan 0.000 0.446 152 A N 1.130 124.094 122.820 0.241 0.000 2.313 152 A HA 0.729 5.046 4.320 -0.004 0.000 0.261 152 A C -2.473 175.317 177.584 0.344 0.000 1.090 152 A CA -1.546 50.629 52.037 0.230 0.000 0.807 152 A CB -0.532 18.502 19.000 0.057 0.000 1.055 152 A HN 0.803 nan 8.150 nan 0.000 0.492 153 P HA 0.194 nan 4.420 nan 0.000 0.267 153 P C -0.560 176.605 177.300 -0.225 0.000 1.205 153 P CA 0.870 63.777 63.100 -0.322 0.000 0.765 153 P CB 0.234 31.490 31.700 -0.740 0.000 0.828 154 H N 2.593 121.321 119.070 -0.570 0.000 3.112 154 H HA 0.130 4.684 4.556 -0.004 0.000 0.347 154 H C 0.415 175.114 175.328 -1.048 0.000 1.188 154 H CA -0.563 54.843 56.048 -1.070 0.000 1.240 154 H CB 1.465 30.565 29.762 -1.104 0.000 1.920 154 H HN 0.179 nan 8.280 nan 0.000 0.535 155 I N 3.388 123.126 120.570 -1.386 0.000 2.530 155 I HA -0.219 3.949 4.170 -0.004 0.000 0.257 155 I C 1.277 177.276 176.117 -0.197 0.000 1.179 155 I CA 1.278 62.230 61.300 -0.580 0.000 1.440 155 I CB -0.450 37.336 38.000 -0.357 0.000 1.087 155 I HN 0.418 nan 8.210 nan 0.000 0.440 156 F N 0.507 120.258 119.950 -0.332 0.000 2.259 156 F HA 0.054 4.579 4.527 -0.004 0.000 0.298 156 F C 2.489 177.749 175.800 -0.901 0.000 1.088 156 F CA 0.577 58.071 58.000 -0.843 0.000 1.358 156 F CB -1.733 36.587 39.000 -1.135 0.000 1.040 156 F HN 0.153 nan 8.300 nan 0.000 0.505 157 A N 0.454 123.016 122.820 -0.429 0.000 1.841 157 A HA -0.154 4.164 4.320 -0.004 0.000 0.214 157 A C 2.254 179.821 177.584 -0.029 0.000 1.195 157 A CA 1.432 53.430 52.037 -0.064 0.000 0.611 157 A CB -1.207 17.904 19.000 0.185 0.000 0.835 157 A HN 0.283 nan 8.150 nan 0.000 0.443 158 I N -0.153 120.400 120.570 -0.027 0.000 2.335 158 I HA -0.217 3.951 4.170 -0.004 0.000 0.251 158 I C 2.403 178.472 176.117 -0.080 0.000 1.129 158 I CA 1.689 62.967 61.300 -0.038 0.000 1.402 158 I CB 0.016 38.029 38.000 0.021 0.000 1.069 158 I HN 0.260 nan 8.210 nan 0.000 0.424 159 S N 0.117 115.782 115.700 -0.058 0.000 2.348 159 S HA -0.262 4.206 4.470 -0.004 0.000 0.221 159 S C 1.680 176.368 174.600 0.145 0.000 1.033 159 S CA 1.837 60.063 58.200 0.043 0.000 1.010 159 S CB -0.507 62.723 63.200 0.050 0.000 0.891 159 S HN 0.642 nan 8.310 nan 0.000 0.442 160 D N 0.811 121.298 120.400 0.146 0.000 2.092 160 D HA -0.122 4.516 4.640 -0.004 0.000 0.193 160 D C 1.826 178.241 176.300 0.193 0.000 0.994 160 D CA 1.340 55.548 54.000 0.346 0.000 0.828 160 D CB -0.152 40.845 40.800 0.329 0.000 0.963 160 D HN 0.127 nan 8.370 nan 0.000 0.450 161 V N 0.819 120.767 119.914 0.057 0.000 2.324 161 V HA -0.317 3.801 4.120 -0.004 0.000 0.250 161 V C 2.511 178.556 176.094 -0.083 0.000 1.060 161 V CA 1.987 64.265 62.300 -0.036 0.000 1.042 161 V CB -1.056 30.698 31.823 -0.115 0.000 0.650 161 V HN 0.393 nan 8.190 nan 0.000 0.450 162 A N -0.918 121.825 122.820 -0.127 0.000 1.858 162 A HA -0.279 4.038 4.320 -0.004 0.000 0.216 162 A C 2.165 179.807 177.584 0.098 0.000 1.190 162 A CA 2.186 54.220 52.037 -0.005 0.000 0.617 162 A CB -0.882 18.194 19.000 0.127 0.000 0.827 162 A HN 0.589 nan 8.150 nan 0.000 0.443 163 Y N 0.963 121.246 120.300 -0.028 0.000 2.040 163 Y HA -0.307 4.241 4.550 -0.004 0.000 0.275 163 Y C 2.531 178.341 175.900 -0.150 0.000 1.171 163 Y CA 2.415 60.449 58.100 -0.110 0.000 1.123 163 Y CB -0.369 38.068 38.460 -0.038 0.000 0.963 163 Y HN 0.227 nan 8.280 nan 0.000 0.493 164 R N 0.134 120.561 120.500 -0.121 0.000 2.096 164 R HA -0.160 4.177 4.340 -0.004 0.000 0.240 164 R C 2.467 178.620 176.300 -0.246 0.000 1.139 164 R CA 1.565 57.519 56.100 -0.243 0.000 0.952 164 R CB -1.642 28.601 30.300 -0.095 0.000 0.854 164 R HN 0.359 nan 8.270 nan 0.000 0.436 165 S N 1.185 116.802 115.700 -0.139 0.000 2.400 165 S HA -0.134 4.333 4.470 -0.004 0.000 0.232 165 S C 1.812 176.304 174.600 -0.181 0.000 1.025 165 S CA 1.433 59.566 58.200 -0.111 0.000 0.993 165 S CB -0.210 62.992 63.200 0.002 0.000 0.808 165 S HN 0.373 nan 8.310 nan 0.000 0.478 166 M N 1.024 120.476 119.600 -0.248 0.000 2.099 166 M HA -0.041 4.436 4.480 -0.004 0.000 0.262 166 M C 1.821 177.794 176.300 -0.544 0.000 1.067 166 M CA 1.509 56.593 55.300 -0.360 0.000 1.124 166 M CB -0.266 32.092 32.600 -0.403 0.000 1.353 166 M HN 0.266 nan 8.290 nan 0.000 0.410 167 L N 0.309 121.169 121.223 -0.605 0.000 2.017 167 L HA -0.243 4.095 4.340 -0.004 0.000 0.208 167 L C 2.103 178.735 176.870 -0.396 0.000 1.073 167 L CA 1.335 55.819 54.840 -0.593 0.000 0.745 167 L CB -0.996 40.678 42.059 -0.642 0.000 0.894 167 L HN 0.337 nan 8.230 nan 0.000 0.432 168 D N 0.076 120.295 120.400 -0.303 0.000 2.077 168 D HA -0.157 4.481 4.640 -0.004 0.000 0.196 168 D C 1.624 177.824 176.300 -0.166 0.000 0.986 168 D CA 1.287 55.166 54.000 -0.202 0.000 0.829 168 D CB -0.362 40.342 40.800 -0.160 0.000 0.983 168 D HN 0.281 nan 8.370 nan 0.000 0.453 169 D N 0.083 120.389 120.400 -0.157 0.000 2.347 169 D HA 0.015 4.653 4.640 -0.004 0.000 0.213 169 D C 0.401 176.650 176.300 -0.085 0.000 0.985 169 D CA 0.088 54.023 54.000 -0.109 0.000 0.879 169 D CB 0.138 40.883 40.800 -0.092 0.000 0.919 169 D HN 0.193 nan 8.370 nan 0.000 0.526 170 R N -0.127 120.278 120.500 -0.158 0.000 3.770 170 R HA -0.172 4.166 4.340 -0.004 0.000 0.305 170 R C 0.113 176.520 176.300 0.178 0.000 1.184 170 R CA 0.469 56.532 56.100 -0.062 0.000 0.823 170 R CB -1.996 28.384 30.300 0.133 0.000 1.285 170 R HN 0.272 nan 8.270 nan 0.000 0.499 171 Q N 1.148 120.950 119.800 0.003 0.000 2.316 171 Q HA 0.265 4.602 4.340 -0.004 0.000 0.264 171 Q C -0.383 175.600 176.000 -0.029 0.000 0.987 171 Q CA -0.684 55.132 55.803 0.022 0.000 0.852 171 Q CB 1.329 30.046 28.738 -0.035 0.000 1.287 171 Q HN 0.076 nan 8.270 nan 0.000 0.448 172 N N 2.528 121.202 118.700 -0.044 0.000 2.441 172 N HA 0.041 4.779 4.740 -0.004 0.000 0.251 172 N C -0.322 175.013 175.510 -0.291 0.000 1.242 172 N CA 0.468 53.357 53.050 -0.268 0.000 0.898 172 N CB 0.771 38.909 38.487 -0.583 0.000 1.100 172 N HN 0.480 nan 8.380 nan 0.000 0.443 173 Q N -0.025 119.585 119.800 -0.317 0.000 2.445 173 Q HA 0.613 4.950 4.340 -0.004 0.000 0.281 173 Q C -0.692 175.228 176.000 -0.132 0.000 1.101 173 Q CA -0.854 54.828 55.803 -0.202 0.000 0.833 173 Q CB 1.931 30.627 28.738 -0.070 0.000 1.416 173 Q HN 0.698 nan 8.270 nan 0.000 0.451 174 S N -0.084 115.550 115.700 -0.110 0.000 2.533 174 S HA 0.622 5.090 4.470 -0.004 0.000 0.271 174 S C -1.341 173.235 174.600 -0.040 0.000 1.143 174 S CA -0.779 57.420 58.200 -0.001 0.000 0.891 174 S CB 1.058 64.305 63.200 0.079 0.000 1.105 174 S HN 0.301 nan 8.310 nan 0.000 0.468 175 L N 2.388 123.636 121.223 0.041 0.000 2.294 175 L HA 0.536 4.874 4.340 -0.004 0.000 0.283 175 L C -0.791 176.088 176.870 0.016 0.000 1.015 175 L CA -0.436 54.432 54.840 0.046 0.000 0.831 175 L CB 1.172 43.287 42.059 0.093 0.000 1.217 175 L HN 0.721 nan 8.230 nan 0.000 0.420 176 L N 5.681 126.871 121.223 -0.056 0.000 2.276 176 L HA 0.529 4.867 4.340 -0.004 0.000 0.286 176 L C -0.447 176.487 176.870 0.107 0.000 1.024 176 L CA -0.411 54.428 54.840 -0.002 0.000 0.826 176 L CB 0.969 42.983 42.059 -0.075 0.000 1.211 176 L HN 0.455 nan 8.230 nan 0.000 0.422 177 I N 2.942 123.564 120.570 0.086 0.000 2.330 177 I HA 0.280 4.448 4.170 -0.004 0.000 0.289 177 I C 0.756 176.909 176.117 0.061 0.000 1.001 177 I CA -0.238 61.112 61.300 0.083 0.000 1.193 177 I CB 1.742 39.778 38.000 0.059 0.000 1.345 177 I HN 0.597 nan 8.210 nan 0.000 0.461 178 T N 2.207 116.793 114.554 0.052 0.000 2.936 178 T HA 0.940 5.288 4.350 -0.004 0.000 0.282 178 T C 0.053 174.756 174.700 0.004 0.000 1.003 178 T CA -0.652 61.459 62.100 0.018 0.000 1.005 178 T CB 2.039 70.887 68.868 -0.034 0.000 1.097 178 T HN 1.001 nan 8.240 nan 0.000 0.532 179 G N 0.474 109.284 108.800 0.016 0.000 2.352 179 G HA2 0.376 4.333 3.960 -0.004 0.000 0.305 179 G HA3 0.376 4.333 3.960 -0.004 0.000 0.305 179 G C -0.809 174.114 174.900 0.039 0.000 1.537 179 G CA -0.314 44.791 45.100 0.008 0.000 0.959 179 G HN 1.063 nan 8.290 nan 0.000 0.668 180 E N -0.594 119.621 120.200 0.025 0.000 3.655 180 E HA 0.592 4.940 4.350 -0.004 0.000 0.280 180 E C 0.393 177.017 176.600 0.039 0.000 1.425 180 E CA -0.154 56.284 56.400 0.063 0.000 1.341 180 E CB 0.567 30.293 29.700 0.043 0.000 1.349 180 E HN 0.585 nan 8.360 nan 0.000 0.775 181 S N -0.775 114.942 115.700 0.029 0.000 2.455 181 S HA 0.402 4.870 4.470 -0.004 0.000 0.278 181 S C 0.507 175.132 174.600 0.041 0.000 1.216 181 S CA 0.447 58.656 58.200 0.015 0.000 1.055 181 S CB -0.661 62.521 63.200 -0.030 0.000 0.939 181 S HN 0.975 nan 8.310 nan 0.000 0.494 182 G N 3.304 112.134 108.800 0.051 0.000 2.248 182 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.252 182 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.252 182 G C 0.443 175.362 174.900 0.031 0.000 1.085 182 G CA 0.001 45.153 45.100 0.087 0.000 0.845 182 G HN 1.287 nan 8.290 nan 0.000 0.494 183 A N -1.264 121.537 122.820 -0.031 0.000 2.229 183 A HA 0.705 5.023 4.320 -0.004 0.000 0.211 183 A C 2.222 179.723 177.584 -0.139 0.000 1.193 183 A CA 1.767 53.743 52.037 -0.101 0.000 0.879 183 A CB 0.219 19.180 19.000 -0.064 0.000 0.911 183 A HN 2.383 nan 8.150 nan 0.000 0.492 184 G N -0.251 108.493 108.800 -0.093 0.000 2.296 184 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.188 184 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.188 184 G C 1.036 175.907 174.900 -0.047 0.000 1.000 184 G CA 0.409 45.454 45.100 -0.092 0.000 0.672 184 G HN 0.320 nan 8.290 nan 0.000 0.483 185 K N 0.154 120.537 120.400 -0.027 0.000 2.071 185 K HA -0.211 4.107 4.320 -0.004 0.000 0.217 185 K C 2.371 178.968 176.600 -0.005 0.000 1.054 185 K CA 2.220 58.503 56.287 -0.007 0.000 0.937 185 K CB -0.545 31.955 32.500 -0.000 0.000 0.719 185 K HN 0.375 nan 8.250 nan 0.000 0.454 186 T N 1.234 115.785 114.554 -0.005 0.000 2.821 186 T HA -0.081 4.267 4.350 -0.004 0.000 0.267 186 T C 1.679 176.374 174.700 -0.007 0.000 1.046 186 T CA 1.013 63.116 62.100 0.004 0.000 1.139 186 T CB -0.043 68.839 68.868 0.023 0.000 0.871 186 T HN 0.219 nan 8.240 nan 0.000 0.454 187 E N 1.441 121.624 120.200 -0.029 0.000 2.072 187 E HA -0.051 4.297 4.350 -0.004 0.000 0.191 187 E C 2.190 178.727 176.600 -0.104 0.000 0.985 187 E CA 0.738 57.096 56.400 -0.070 0.000 0.801 187 E CB -0.308 29.339 29.700 -0.088 0.000 0.750 187 E HN 0.409 nan 8.360 nan 0.000 0.452 188 N N 0.271 118.931 118.700 -0.067 0.000 2.216 188 N HA -0.067 4.671 4.740 -0.004 0.000 0.183 188 N C 1.826 177.327 175.510 -0.014 0.000 1.017 188 N CA 0.933 53.956 53.050 -0.046 0.000 0.861 188 N CB -0.212 38.280 38.487 0.008 0.000 0.986 188 N HN 0.087 nan 8.380 nan 0.000 0.428 189 T N 1.934 116.488 114.554 -0.000 0.000 2.665 189 T HA -0.135 4.213 4.350 -0.004 0.000 0.268 189 T C 1.795 176.506 174.700 0.019 0.000 1.035 189 T CA 1.345 63.456 62.100 0.018 0.000 1.151 189 T CB -0.016 68.863 68.868 0.019 0.000 0.862 189 T HN 0.354 nan 8.240 nan 0.000 0.438 190 K N 0.671 121.071 120.400 0.001 0.000 2.097 190 K HA -0.061 4.257 4.320 -0.004 0.000 0.206 190 K C 2.377 178.993 176.600 0.027 0.000 1.049 190 K CA 0.852 57.143 56.287 0.006 0.000 0.933 190 K CB -0.038 32.455 32.500 -0.012 0.000 0.717 190 K HN 0.156 nan 8.250 nan 0.000 0.442 191 K N 0.903 121.314 120.400 0.017 0.000 2.097 191 K HA -0.068 4.250 4.320 -0.004 0.000 0.205 191 K C 2.196 178.946 176.600 0.250 0.000 1.050 191 K CA 0.832 57.219 56.287 0.168 0.000 0.938 191 K CB -0.493 32.050 32.500 0.072 0.000 0.718 191 K HN 0.003 nan 8.250 nan 0.000 0.442 192 V N 2.130 122.136 119.914 0.153 0.000 2.343 192 V HA -0.239 3.879 4.120 -0.004 0.000 0.247 192 V C 2.343 178.510 176.094 0.122 0.000 1.051 192 V CA 1.356 63.747 62.300 0.152 0.000 1.036 192 V CB -0.395 31.490 31.823 0.103 0.000 0.654 192 V HN 0.131 nan 8.190 nan 0.000 0.451 193 I N -0.047 120.566 120.570 0.071 0.000 2.142 193 I HA -0.268 3.900 4.170 -0.004 0.000 0.240 193 I C 2.541 178.662 176.117 0.007 0.000 1.078 193 I CA 1.789 63.105 61.300 0.028 0.000 1.343 193 I CB -1.512 36.494 38.000 0.010 0.000 1.046 193 I HN 0.468 nan 8.210 nan 0.000 0.405 194 Q N 0.397 120.213 119.800 0.026 0.000 2.029 194 Q HA -0.308 4.030 4.340 -0.004 0.000 0.209 194 Q C 2.533 178.479 176.000 -0.090 0.000 0.999 194 Q CA 2.358 58.156 55.803 -0.009 0.000 0.857 194 Q CB -0.513 28.255 28.738 0.049 0.000 0.926 194 Q HN 0.497 nan 8.270 nan 0.000 0.415 195 Y N 0.786 120.931 120.300 -0.260 0.000 2.097 195 Y HA -0.226 4.322 4.550 -0.004 0.000 0.282 195 Y C 2.007 177.761 175.900 -0.243 0.000 1.152 195 Y CA 1.812 59.665 58.100 -0.411 0.000 1.136 195 Y CB -0.353 37.797 38.460 -0.517 0.000 0.975 195 Y HN 0.150 nan 8.280 nan 0.000 0.498 196 L N -0.564 120.598 121.223 -0.102 0.000 2.131 196 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 196 L C 2.652 179.402 176.870 -0.200 0.000 1.092 196 L CA 1.233 55.981 54.840 -0.153 0.000 0.759 196 L CB -1.003 41.076 42.059 0.034 0.000 0.903 196 L HN 0.411 nan 8.230 nan 0.000 0.435 197 A N -0.362 122.360 122.820 -0.163 0.000 1.872 197 A HA -0.202 4.116 4.320 -0.004 0.000 0.214 197 A C 2.536 180.008 177.584 -0.186 0.000 1.187 197 A CA 1.868 53.814 52.037 -0.152 0.000 0.614 197 A CB -0.568 18.367 19.000 -0.107 0.000 0.826 197 A HN 0.467 nan 8.150 nan 0.000 0.442 198 S N -1.079 114.484 115.700 -0.228 0.000 2.395 198 S HA -0.048 4.420 4.470 -0.004 0.000 0.225 198 S C 1.836 176.257 174.600 -0.298 0.000 1.027 198 S CA 1.330 59.389 58.200 -0.234 0.000 0.965 198 S CB -0.379 62.690 63.200 -0.219 0.000 0.812 198 S HN 0.221 nan 8.310 nan 0.000 0.482 199 V N 1.254 120.895 119.914 -0.456 0.000 2.488 199 V HA 0.284 4.402 4.120 -0.004 0.000 0.246 199 V C 2.399 178.290 176.094 -0.337 0.000 1.046 199 V CA 1.587 63.596 62.300 -0.485 0.000 1.053 199 V CB -0.250 31.053 31.823 -0.867 0.000 0.679 199 V HN 0.675 nan 8.190 nan 0.000 0.458 200 A N -0.813 121.818 122.820 -0.315 0.000 2.503 200 A HA 0.584 4.901 4.320 -0.004 0.000 0.263 200 A C 0.988 178.550 177.584 -0.037 0.000 1.258 200 A CA 0.433 52.416 52.037 -0.090 0.000 0.936 200 A CB -0.268 18.747 19.000 0.026 0.000 1.070 200 A HN 0.496 nan 8.150 nan 0.000 0.522 201 G N -0.253 108.459 108.800 -0.148 0.000 2.476 201 G HA2 0.476 4.434 3.960 -0.004 0.000 0.286 201 G HA3 0.476 4.434 3.960 -0.004 0.000 0.286 201 G C -0.105 174.661 174.900 -0.223 0.000 1.177 201 G CA -0.735 44.278 45.100 -0.144 0.000 0.870 201 G HN 0.432 nan 8.290 nan 0.000 0.528 202 R N 0.649 121.032 120.500 -0.195 0.000 2.543 202 R HA 0.054 4.392 4.340 -0.004 0.000 0.277 202 R C -0.032 176.176 176.300 -0.153 0.000 1.074 202 R CA -0.337 55.632 56.100 -0.218 0.000 1.076 202 R CB 0.588 30.807 30.300 -0.135 0.000 0.993 202 R HN 0.506 nan 8.270 nan 0.000 0.459 203 N N 3.622 122.233 118.700 -0.147 0.000 3.103 203 N HA -0.065 4.673 4.740 -0.004 0.000 0.305 203 N C 0.051 175.513 175.510 -0.079 0.000 1.232 203 N CA 0.434 53.418 53.050 -0.111 0.000 1.190 203 N CB 0.715 39.150 38.487 -0.088 0.000 1.461 203 N HN 0.617 nan 8.380 nan 0.000 0.538 204 Q N -1.032 118.724 119.800 -0.074 0.000 2.282 204 Q HA -0.222 4.116 4.340 -0.004 0.000 0.182 204 Q C -0.203 175.772 176.000 -0.042 0.000 0.609 204 Q CA 1.026 56.797 55.803 -0.054 0.000 1.397 204 Q CB -1.180 27.530 28.738 -0.047 0.000 1.458 204 Q HN 0.688 nan 8.270 nan 0.000 0.852 205 A N 2.022 124.818 122.820 -0.041 0.000 2.540 205 A HA 0.211 4.528 4.320 -0.004 0.000 0.264 205 A C 0.126 177.695 177.584 -0.026 0.000 1.080 205 A CA 0.518 52.538 52.037 -0.028 0.000 0.776 205 A CB -0.433 18.554 19.000 -0.023 0.000 1.011 205 A HN 0.474 nan 8.150 nan 0.000 0.514 206 N N 2.368 121.054 118.700 -0.022 0.000 2.359 206 N HA 0.350 5.088 4.740 -0.004 0.000 0.261 206 N C 1.008 176.506 175.510 -0.020 0.000 1.267 206 N CA 0.629 53.666 53.050 -0.022 0.000 0.864 206 N CB 0.600 39.075 38.487 -0.018 0.000 1.063 206 N HN 1.222 nan 8.380 nan 0.000 0.474 207 G N 0.160 108.947 108.800 -0.023 0.000 2.391 207 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.204 207 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.204 207 G C 0.675 175.561 174.900 -0.023 0.000 1.012 207 G CA 0.283 45.371 45.100 -0.020 0.000 0.651 207 G HN 0.642 nan 8.290 nan 0.000 0.494 208 S N -1.228 114.454 115.700 -0.029 0.000 2.546 208 S HA 0.320 4.788 4.470 -0.004 0.000 0.282 208 S C 1.710 176.276 174.600 -0.056 0.000 1.074 208 S CA 1.190 59.367 58.200 -0.038 0.000 1.254 208 S CB 0.509 63.691 63.200 -0.030 0.000 1.103 208 S HN 1.216 nan 8.310 nan 0.000 0.589 209 G N 0.329 109.098 108.800 -0.051 0.000 2.921 209 G HA2 0.222 4.180 3.960 -0.004 0.000 0.213 209 G HA3 0.222 4.180 3.960 -0.004 0.000 0.213 209 G C 0.979 175.853 174.900 -0.043 0.000 1.143 209 G CA 0.413 45.481 45.100 -0.053 0.000 0.764 209 G HN 0.314 nan 8.290 nan 0.000 0.542 210 V N 0.301 120.193 119.914 -0.037 0.000 2.788 210 V HA 0.124 4.242 4.120 -0.004 0.000 0.241 210 V C 2.394 178.467 176.094 -0.035 0.000 1.083 210 V CA 0.783 63.064 62.300 -0.031 0.000 1.103 210 V CB 0.474 32.281 31.823 -0.026 0.000 0.800 210 V HN 0.302 nan 8.190 nan 0.000 0.476 211 L N 0.662 121.862 121.223 -0.039 0.000 2.079 211 L HA -0.177 4.161 4.340 -0.004 0.000 0.210 211 L C 2.097 178.936 176.870 -0.052 0.000 1.081 211 L CA 2.215 57.028 54.840 -0.045 0.000 0.752 211 L CB -0.571 41.460 42.059 -0.046 0.000 0.896 211 L HN 0.338 nan 8.230 nan 0.000 0.433 212 E N -0.574 119.593 120.200 -0.055 0.000 2.107 212 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 212 E C 2.249 178.820 176.600 -0.047 0.000 0.982 212 E CA 1.162 57.525 56.400 -0.062 0.000 0.809 212 E CB -0.238 29.419 29.700 -0.072 0.000 0.756 212 E HN 0.618 nan 8.360 nan 0.000 0.459 213 Q N 0.207 119.984 119.800 -0.039 0.000 2.119 213 Q HA -0.163 4.175 4.340 -0.004 0.000 0.201 213 Q C 2.153 178.140 176.000 -0.023 0.000 0.972 213 Q CA 1.288 57.075 55.803 -0.028 0.000 0.847 213 Q CB 0.005 28.729 28.738 -0.023 0.000 0.903 213 Q HN 0.380 nan 8.270 nan 0.000 0.433 214 Q N 0.288 120.073 119.800 -0.026 0.000 2.020 214 Q HA -0.166 4.171 4.340 -0.004 0.000 0.202 214 Q C 2.184 178.170 176.000 -0.024 0.000 0.982 214 Q CA 1.252 57.042 55.803 -0.022 0.000 0.838 214 Q CB -0.228 28.493 28.738 -0.028 0.000 0.899 214 Q HN 0.418 nan 8.270 nan 0.000 0.423 215 I N 0.623 121.171 120.570 -0.037 0.000 2.145 215 I HA -0.320 3.848 4.170 -0.004 0.000 0.244 215 I C 2.086 178.189 176.117 -0.024 0.000 1.075 215 I CA 1.019 62.295 61.300 -0.039 0.000 1.332 215 I CB -0.330 37.635 38.000 -0.057 0.000 1.033 215 I HN 0.203 nan 8.210 nan 0.000 0.410 216 L N -0.050 121.160 121.223 -0.022 0.000 2.093 216 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 216 L C 2.383 179.255 176.870 0.002 0.000 1.085 216 L CA 1.680 56.514 54.840 -0.009 0.000 0.755 216 L CB -0.972 41.079 42.059 -0.012 0.000 0.904 216 L HN 0.267 nan 8.230 nan 0.000 0.435 217 Q N -0.987 118.812 119.800 -0.002 0.000 2.482 217 Q HA 0.092 4.429 4.340 -0.004 0.000 0.209 217 Q C 2.082 178.086 176.000 0.006 0.000 0.961 217 Q CA 0.823 56.628 55.803 0.003 0.000 0.945 217 Q CB -0.082 28.656 28.738 -0.001 0.000 1.012 217 Q HN 0.502 nan 8.270 nan 0.000 0.515 218 A N 1.489 124.313 122.820 0.005 0.000 1.840 218 A HA -0.153 4.165 4.320 -0.004 0.000 0.214 218 A C 1.814 179.416 177.584 0.031 0.000 1.198 218 A CA 1.065 53.105 52.037 0.004 0.000 0.608 218 A CB -0.445 18.550 19.000 -0.007 0.000 0.839 218 A HN 0.360 nan 8.150 nan 0.000 0.443 219 N N 0.461 119.193 118.700 0.053 0.000 2.096 219 N HA -0.164 4.573 4.740 -0.004 0.000 0.195 219 N C -0.809 174.776 175.510 0.125 0.000 1.017 219 N CA 2.030 55.140 53.050 0.100 0.000 0.870 219 N CB -1.598 36.942 38.487 0.088 0.000 1.024 219 N HN 0.425 nan 8.380 nan 0.000 0.434 220 P HA -0.092 nan 4.420 nan 0.000 0.216 220 P C 1.867 179.254 177.300 0.145 0.000 1.150 220 P CA 0.987 64.150 63.100 0.105 0.000 0.837 220 P CB -0.039 31.699 31.700 0.063 0.000 0.786 221 I N -0.357 120.279 120.570 0.110 0.000 2.076 221 I HA -0.256 3.912 4.170 -0.004 0.000 0.237 221 I C 2.700 178.969 176.117 0.254 0.000 1.059 221 I CA 1.477 62.861 61.300 0.141 0.000 1.317 221 I CB -0.885 37.094 38.000 -0.034 0.000 1.037 221 I HN -0.170 nan 8.210 nan 0.000 0.398 222 L N 0.138 121.453 121.223 0.154 0.000 2.081 222 L HA -0.254 4.084 4.340 -0.004 0.000 0.212 222 L C 2.393 179.544 176.870 0.468 0.000 1.080 222 L CA 1.508 56.479 54.840 0.219 0.000 0.754 222 L CB -0.632 41.556 42.059 0.214 0.000 0.893 222 L HN 0.314 nan 8.230 nan 0.000 0.433 223 E N -0.355 120.090 120.200 0.408 0.000 2.274 223 E HA -0.132 4.215 4.350 -0.004 0.000 0.194 223 E C 2.202 179.085 176.600 0.470 0.000 0.996 223 E CA 0.724 57.390 56.400 0.443 0.000 0.840 223 E CB 0.053 29.938 29.700 0.309 0.000 0.772 223 E HN 0.502 nan 8.360 nan 0.000 0.491 224 A N 0.225 123.283 122.820 0.397 0.000 1.874 224 A HA -0.090 4.228 4.320 -0.004 0.000 0.214 224 A C 1.558 179.289 177.584 0.244 0.000 1.189 224 A CA 0.918 53.125 52.037 0.283 0.000 0.615 224 A CB -0.360 18.704 19.000 0.106 0.000 0.830 224 A HN 0.186 nan 8.150 nan 0.000 0.443 225 F N -0.551 119.580 119.950 0.301 0.000 2.698 225 F HA 0.245 4.770 4.527 -0.004 0.000 0.295 225 F C 2.240 178.208 175.800 0.281 0.000 1.124 225 F CA 0.568 58.739 58.000 0.284 0.000 1.426 225 F CB -0.065 39.037 39.000 0.170 0.000 1.120 225 F HN 0.276 nan 8.300 nan 0.000 0.583 226 G N -1.154 108.001 108.800 0.591 0.000 3.044 226 G HA2 0.087 4.045 3.960 -0.004 0.000 0.223 226 G HA3 0.087 4.045 3.960 -0.004 0.000 0.223 226 G C 0.163 175.485 174.900 0.703 0.000 1.123 226 G CA -0.079 45.240 45.100 0.366 0.000 0.765 226 G HN 0.114 nan 8.290 nan 0.000 0.546 227 N N 0.020 119.073 118.700 0.589 0.000 2.432 227 N HA 0.806 5.544 4.740 -0.004 0.000 0.292 227 N C -0.305 175.102 175.510 -0.172 0.000 1.193 227 N CA 0.113 53.355 53.050 0.320 0.000 0.878 227 N CB 2.108 40.843 38.487 0.414 0.000 1.252 227 N HN 0.259 nan 8.380 nan 0.000 0.520 228 A N -0.173 122.452 122.820 -0.324 0.000 2.566 228 A HA 0.436 4.754 4.320 -0.004 0.000 0.290 228 A C -1.525 175.918 177.584 -0.235 0.000 1.071 228 A CA -0.764 50.937 52.037 -0.559 0.000 0.658 228 A CB 0.915 19.514 19.000 -0.668 0.000 1.285 228 A HN 0.491 nan 8.150 nan 0.000 0.427 229 K N 1.600 121.882 120.400 -0.197 0.000 2.273 229 K HA 0.457 4.774 4.320 -0.004 0.000 0.287 229 K C 0.020 176.551 176.600 -0.115 0.000 1.089 229 K CA 0.493 56.724 56.287 -0.092 0.000 0.909 229 K CB 0.228 32.675 32.500 -0.089 0.000 1.123 229 K HN 0.924 nan 8.250 nan 0.000 0.473 230 T N -0.331 114.194 114.554 -0.049 0.000 2.937 230 T HA 0.121 4.469 4.350 -0.004 0.000 0.283 230 T C 1.261 175.978 174.700 0.030 0.000 1.012 230 T CA -0.517 61.560 62.100 -0.039 0.000 0.997 230 T CB 1.328 70.269 68.868 0.122 0.000 1.136 230 T HN 0.527 nan 8.240 nan 0.000 0.551 231 T N -1.583 113.014 114.554 0.072 0.000 3.228 231 T HA 0.127 4.475 4.350 -0.004 0.000 0.261 231 T C 1.237 176.022 174.700 0.142 0.000 1.171 231 T CA 0.238 62.398 62.100 0.099 0.000 1.056 231 T CB -0.414 68.524 68.868 0.116 0.000 0.938 231 T HN 0.708 nan 8.240 nan 0.000 0.539 232 R N -0.364 120.238 120.500 0.171 0.000 2.517 232 R HA 0.349 4.687 4.340 -0.004 0.000 0.265 232 R C -0.167 176.190 176.300 0.095 0.000 0.921 232 R CA -0.229 55.937 56.100 0.109 0.000 1.054 232 R CB 0.549 30.893 30.300 0.074 0.000 1.340 232 R HN 0.221 nan 8.270 nan 0.000 0.551 233 N N -0.197 118.561 118.700 0.096 0.000 2.516 233 N HA 0.130 4.868 4.740 -0.004 0.000 0.268 233 N C -0.933 174.623 175.510 0.076 0.000 1.096 233 N CA -0.366 52.743 53.050 0.099 0.000 0.954 233 N CB 1.360 39.912 38.487 0.107 0.000 1.676 233 N HN -0.077 nan 8.380 nan 0.000 0.490 234 N N 0.973 119.719 118.700 0.077 0.000 2.457 234 N HA -0.055 4.683 4.740 -0.004 0.000 0.180 234 N C -0.333 175.263 175.510 0.144 0.000 1.050 234 N CA 0.487 53.580 53.050 0.073 0.000 0.906 234 N CB 0.184 38.701 38.487 0.050 0.000 0.968 234 N HN 0.354 nan 8.380 nan 0.000 0.445 235 N N 0.408 119.198 118.700 0.150 0.000 2.679 235 N HA 0.059 4.796 4.740 -0.004 0.000 0.302 235 N C -1.468 174.141 175.510 0.164 0.000 1.941 235 N CA -0.131 53.051 53.050 0.221 0.000 0.875 235 N CB 0.635 39.233 38.487 0.185 0.000 1.278 235 N HN -0.166 nan 8.380 nan 0.000 0.490 236 S N 0.018 115.785 115.700 0.112 0.000 2.531 236 S HA 0.202 4.669 4.470 -0.004 0.000 0.279 236 S C -0.005 174.657 174.600 0.102 0.000 1.305 236 S CA -0.196 58.056 58.200 0.087 0.000 1.058 236 S CB 0.154 63.394 63.200 0.067 0.000 0.899 236 S HN 0.350 nan 8.310 nan 0.000 0.493 237 S N 5.373 121.123 115.700 0.084 0.000 2.405 237 S HA 0.254 4.721 4.470 -0.004 0.000 0.291 237 S C 0.450 175.101 174.600 0.084 0.000 1.137 237 S CA -0.692 57.553 58.200 0.075 0.000 1.061 237 S CB 0.243 63.394 63.200 -0.082 0.000 1.001 237 S HN 0.533 nan 8.310 nan 0.000 0.507 238 R N 2.907 123.553 120.500 0.244 0.000 3.081 238 R HA 0.284 4.622 4.340 -0.004 0.000 0.280 238 R C -0.585 175.920 176.300 0.342 0.000 1.372 238 R CA -0.247 55.993 56.100 0.234 0.000 1.242 238 R CB -1.352 29.076 30.300 0.212 0.000 1.316 238 R HN 0.677 nan 8.270 nan 0.000 0.585 239 F N -4.450 115.549 119.950 0.081 0.000 2.686 239 F HA 0.526 5.051 4.527 -0.004 0.000 0.315 239 F C -0.398 175.506 175.800 0.173 0.000 1.088 239 F CA -1.603 56.453 58.000 0.093 0.000 1.034 239 F CB 0.238 39.254 39.000 0.027 0.000 1.280 239 F HN -0.029 nan 8.300 nan 0.000 0.463 240 G N 1.914 110.716 108.800 0.003 0.000 2.557 240 G HA2 0.684 4.642 3.960 -0.004 0.000 0.292 240 G HA3 0.684 4.642 3.960 -0.004 0.000 0.292 240 G C -1.439 173.568 174.900 0.177 0.000 1.237 240 G CA -0.612 44.465 45.100 -0.038 0.000 0.978 240 G HN 1.154 nan 8.290 nan 0.000 0.498 241 K N -1.652 118.888 120.400 0.234 0.000 2.598 241 K HA 0.398 4.715 4.320 -0.004 0.000 0.271 241 K C -2.336 174.520 176.600 0.426 0.000 0.947 241 K CA -0.904 55.647 56.287 0.440 0.000 0.854 241 K CB 1.475 34.173 32.500 0.331 0.000 1.401 241 K HN 0.334 nan 8.250 nan 0.000 0.415 242 F N 3.959 124.095 119.950 0.308 0.000 2.403 242 F HA 0.511 5.036 4.527 -0.003 0.000 0.355 242 F C -0.872 175.004 175.800 0.126 0.000 1.119 242 F CA -1.294 56.818 58.000 0.187 0.000 1.007 242 F CB 0.795 39.933 39.000 0.231 0.000 1.194 242 F HN 0.457 nan 8.300 nan 0.000 0.443 243 I N 4.985 125.429 120.570 -0.209 0.000 2.353 243 I HA 0.273 4.441 4.170 -0.004 0.000 0.293 243 I C -0.351 175.512 176.117 -0.422 0.000 0.992 243 I CA -0.571 60.602 61.300 -0.210 0.000 1.268 243 I CB 1.662 39.607 38.000 -0.092 0.000 1.387 243 I HN 0.542 nan 8.210 nan 0.000 0.478 244 E N 6.755 126.772 120.200 -0.304 0.000 2.145 244 E HA 0.403 4.751 4.350 -0.004 0.000 0.270 244 E C -1.131 175.403 176.600 -0.110 0.000 0.906 244 E CA -0.723 55.522 56.400 -0.258 0.000 0.761 244 E CB 1.252 30.750 29.700 -0.337 0.000 1.116 244 E HN 0.372 nan 8.360 nan 0.000 0.408 245 I N 4.182 124.746 120.570 -0.010 0.000 2.312 245 I HA 0.209 4.377 4.170 -0.004 0.000 0.290 245 I C -0.187 175.869 176.117 -0.101 0.000 1.008 245 I CA -0.595 60.641 61.300 -0.107 0.000 1.226 245 I CB 1.088 39.017 38.000 -0.117 0.000 1.371 245 I HN 0.568 nan 8.210 nan 0.000 0.468 246 Q N 5.177 124.861 119.800 -0.193 0.000 2.230 246 Q HA 0.633 4.971 4.340 -0.004 0.000 0.253 246 Q C -1.284 174.550 176.000 -0.277 0.000 0.919 246 Q CA -0.099 55.672 55.803 -0.052 0.000 0.908 246 Q CB 1.903 30.646 28.738 0.008 0.000 1.245 246 Q HN 0.369 nan 8.270 nan 0.000 0.437 247 F N 1.130 121.206 119.950 0.211 0.000 2.546 247 F HA 0.391 4.915 4.527 -0.004 0.000 0.320 247 F C 0.529 176.442 175.800 0.188 0.000 1.076 247 F CA -1.229 56.894 58.000 0.205 0.000 0.928 247 F CB 1.117 40.258 39.000 0.235 0.000 1.189 247 F HN 0.570 nan 8.300 nan 0.000 0.465 248 N N -0.199 118.684 118.700 0.306 0.000 2.322 248 N HA 0.020 4.757 4.740 -0.004 0.000 0.270 248 N C 1.105 176.733 175.510 0.197 0.000 1.286 248 N CA 0.306 53.464 53.050 0.180 0.000 0.948 248 N CB 0.067 38.611 38.487 0.095 0.000 1.164 248 N HN 0.629 nan 8.380 nan 0.000 0.551 249 S N -1.639 114.128 115.700 0.113 0.000 2.423 249 S HA -0.074 4.394 4.470 -0.004 0.000 0.231 249 S C 1.878 176.484 174.600 0.010 0.000 1.014 249 S CA 0.886 59.166 58.200 0.132 0.000 0.965 249 S CB -0.869 62.368 63.200 0.062 0.000 0.785 249 S HN 0.767 nan 8.310 nan 0.000 0.495 250 A N 1.367 124.105 122.820 -0.137 0.000 1.898 250 A HA 0.424 4.741 4.320 -0.004 0.000 0.216 250 A C 1.994 179.326 177.584 -0.420 0.000 1.181 250 A CA 1.382 53.191 52.037 -0.379 0.000 0.620 250 A CB -1.202 17.368 19.000 -0.717 0.000 0.819 250 A HN 1.639 nan 8.150 nan 0.000 0.442 251 G N -3.433 105.230 108.800 -0.228 0.000 2.198 251 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.156 251 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.156 251 G C -0.183 175.031 174.900 0.524 0.000 1.012 251 G CA -0.145 44.968 45.100 0.022 0.000 0.692 251 G HN 0.267 nan 8.290 nan 0.000 0.492 252 F N 1.624 121.779 119.950 0.343 0.000 2.399 252 F HA 0.635 5.160 4.527 -0.004 0.000 0.328 252 F C 1.065 177.007 175.800 0.236 0.000 1.084 252 F CA -2.743 55.433 58.000 0.292 0.000 1.053 252 F CB 0.521 39.605 39.000 0.139 0.000 1.209 252 F HN -0.123 nan 8.300 nan 0.000 0.502 253 I N 2.041 122.760 120.570 0.248 0.000 2.752 253 I HA -0.073 4.094 4.170 -0.004 0.000 0.286 253 I C 1.244 177.349 176.117 -0.020 0.000 1.180 253 I CA 0.588 61.820 61.300 -0.113 0.000 1.404 253 I CB -0.314 37.589 38.000 -0.162 0.000 1.389 253 I HN 0.722 nan 8.210 nan 0.000 0.549 254 S N 3.940 119.604 115.700 -0.060 0.000 2.506 254 S HA 0.446 4.914 4.470 -0.004 0.000 0.219 254 S C 0.730 175.302 174.600 -0.047 0.000 1.031 254 S CA 0.256 58.455 58.200 -0.002 0.000 0.911 254 S CB 0.948 64.173 63.200 0.042 0.000 0.812 254 S HN 0.943 nan 8.310 nan 0.000 0.497 255 G N -0.137 108.599 108.800 -0.106 0.000 2.313 255 G HA2 0.586 4.544 3.960 -0.004 0.000 0.296 255 G HA3 0.586 4.544 3.960 -0.004 0.000 0.296 255 G C -1.801 173.019 174.900 -0.132 0.000 1.356 255 G CA -0.239 44.800 45.100 -0.101 0.000 0.833 255 G HN 1.042 nan 8.290 nan 0.000 0.552 256 A N -0.865 121.889 122.820 -0.110 0.000 2.594 256 A HA 1.022 5.340 4.320 -0.004 0.000 0.295 256 A C -0.307 177.217 177.584 -0.099 0.000 1.071 256 A CA 0.312 52.281 52.037 -0.113 0.000 0.685 256 A CB 1.609 20.542 19.000 -0.112 0.000 1.285 256 A HN 2.403 nan 8.150 nan 0.000 0.405 257 S N 0.576 116.212 115.700 -0.106 0.000 2.548 257 S HA 0.761 5.229 4.470 -0.004 0.000 0.276 257 S C -0.973 173.583 174.600 -0.074 0.000 1.129 257 S CA -0.504 57.642 58.200 -0.092 0.000 0.931 257 S CB 0.793 63.935 63.200 -0.096 0.000 1.068 257 S HN 0.701 nan 8.310 nan 0.000 0.480 258 I N 2.261 122.804 120.570 -0.045 0.000 2.392 258 I HA 0.506 4.674 4.170 -0.004 0.000 0.295 258 I C -0.279 175.859 176.117 0.035 0.000 0.985 258 I CA -0.452 60.854 61.300 0.009 0.000 1.221 258 I CB 1.875 39.886 38.000 0.018 0.000 1.366 258 I HN 0.706 nan 8.210 nan 0.000 0.467 259 Q N 5.430 125.303 119.800 0.121 0.000 2.454 259 Q HA 0.324 4.662 4.340 -0.004 0.000 0.255 259 Q C -0.653 175.399 176.000 0.087 0.000 1.034 259 Q CA -0.605 55.237 55.803 0.065 0.000 0.736 259 Q CB 1.235 30.048 28.738 0.125 0.000 1.210 259 Q HN 0.749 nan 8.270 nan 0.000 0.500 260 S N 2.568 118.319 115.700 0.085 0.000 2.593 260 S HA 0.541 5.009 4.470 -0.004 0.000 0.269 260 S C -0.662 173.995 174.600 0.095 0.000 1.334 260 S CA -0.215 58.183 58.200 0.329 0.000 1.015 260 S CB 0.557 64.017 63.200 0.433 0.000 0.912 260 S HN 0.519 nan 8.310 nan 0.000 0.541 261 Y N 0.124 120.687 120.300 0.438 0.000 2.401 261 Y HA 0.423 4.971 4.550 -0.004 0.000 0.330 261 Y C 0.157 176.216 175.900 0.264 0.000 1.071 261 Y CA -1.150 57.154 58.100 0.339 0.000 1.049 261 Y CB 1.583 40.234 38.460 0.320 0.000 1.239 261 Y HN 0.868 nan 8.280 nan 0.000 0.437 262 L N 3.208 124.633 121.223 0.337 0.000 3.678 262 L HA -0.246 4.092 4.340 -0.004 0.000 0.425 262 L C -0.837 176.072 176.870 0.066 0.000 1.240 262 L CA -0.056 54.824 54.840 0.066 0.000 0.876 262 L CB -0.353 41.495 42.059 -0.352 0.000 1.766 262 L HN 0.638 nan 8.230 nan 0.000 0.917 263 L N 1.562 122.861 121.223 0.127 0.000 2.601 263 L HA -0.012 4.326 4.340 -0.004 0.000 0.277 263 L C 1.131 178.014 176.870 0.022 0.000 1.219 263 L CA 0.953 55.833 54.840 0.067 0.000 0.915 263 L CB 0.582 42.541 42.059 -0.165 0.000 1.160 263 L HN 0.371 nan 8.230 nan 0.000 0.494 264 E N 5.452 125.693 120.200 0.067 0.000 1.939 264 E HA -0.041 4.306 4.350 -0.004 0.000 0.259 264 E C 0.480 177.125 176.600 0.074 0.000 1.259 264 E CA 0.009 56.445 56.400 0.060 0.000 0.971 264 E CB 0.326 30.071 29.700 0.076 0.000 1.055 264 E HN 0.737 nan 8.360 nan 0.000 0.420 265 K N 1.904 122.312 120.400 0.013 0.000 2.404 265 K HA 0.015 4.332 4.320 -0.004 0.000 0.194 265 K C 1.181 177.769 176.600 -0.019 0.000 1.023 265 K CA 0.530 56.799 56.287 -0.030 0.000 1.094 265 K CB 0.369 32.848 32.500 -0.035 0.000 0.841 265 K HN 0.312 nan 8.250 nan 0.000 0.523 266 S N 1.062 116.771 115.700 0.015 0.000 2.515 266 S HA -0.062 4.406 4.470 -0.004 0.000 0.231 266 S C 1.941 176.554 174.600 0.021 0.000 0.987 266 S CA 0.199 58.411 58.200 0.020 0.000 0.936 266 S CB -0.150 63.079 63.200 0.049 0.000 0.766 266 S HN 0.403 nan 8.310 nan 0.000 0.528 267 R N 1.227 121.737 120.500 0.017 0.000 2.115 267 R HA 0.007 4.345 4.340 -0.004 0.000 0.230 267 R C 1.662 177.898 176.300 -0.105 0.000 1.111 267 R CA 1.155 57.231 56.100 -0.040 0.000 0.976 267 R CB -0.515 29.724 30.300 -0.101 0.000 0.870 267 R HN 0.376 nan 8.270 nan 0.000 0.445 268 V N 0.680 120.517 119.914 -0.129 0.000 2.568 268 V HA -0.210 3.908 4.120 -0.004 0.000 0.253 268 V C 2.111 177.808 176.094 -0.662 0.000 1.072 268 V CA 1.784 63.891 62.300 -0.322 0.000 1.084 268 V CB -0.024 31.613 31.823 -0.310 0.000 0.676 268 V HN 0.460 nan 8.190 nan 0.000 0.469 269 V N -4.870 114.745 119.914 -0.497 0.000 3.523 269 V HA 0.407 4.524 4.120 -0.004 0.000 0.255 269 V C 0.282 176.355 176.094 -0.036 0.000 1.226 269 V CA 0.096 62.068 62.300 -0.547 0.000 1.092 269 V CB 0.214 31.889 31.823 -0.247 0.000 0.817 269 V HN 0.300 nan 8.190 nan 0.000 0.458 270 F N 1.481 121.331 119.950 -0.167 0.000 2.574 270 F HA 0.803 5.328 4.527 -0.003 0.000 0.313 270 F C -1.354 174.380 175.800 -0.110 0.000 1.130 270 F CA -0.731 57.216 58.000 -0.087 0.000 0.936 270 F CB 2.126 41.095 39.000 -0.053 0.000 1.219 270 F HN 0.044 nan 8.300 nan 0.000 0.445 271 Q N 3.258 122.431 119.800 -1.045 0.000 2.323 271 Q HA 0.505 4.843 4.340 -0.004 0.000 0.271 271 Q C -0.534 174.755 176.000 -1.186 0.000 1.048 271 Q CA -0.845 54.416 55.803 -0.903 0.000 0.792 271 Q CB 2.253 30.722 28.738 -0.448 0.000 1.280 271 Q HN 0.641 nan 8.270 nan 0.000 0.441 272 S N 0.926 116.092 115.700 -0.889 0.000 2.596 272 S HA 0.015 4.483 4.470 -0.004 0.000 0.260 272 S C -0.106 174.293 174.600 -0.336 0.000 1.336 272 S CA -0.494 57.392 58.200 -0.524 0.000 0.993 272 S CB 0.388 63.394 63.200 -0.324 0.000 0.923 272 S HN 0.625 nan 8.310 nan 0.000 0.567 273 E N 0.566 120.654 120.200 -0.187 0.000 2.465 273 E HA 0.029 4.377 4.350 -0.004 0.000 0.260 273 E C 0.741 177.268 176.600 -0.122 0.000 0.980 273 E CA 0.981 57.307 56.400 -0.124 0.000 0.927 273 E CB 0.080 29.741 29.700 -0.063 0.000 0.934 273 E HN 0.892 nan 8.360 nan 0.000 0.459 274 T N 0.038 114.527 114.554 -0.108 0.000 5.979 274 T HA -0.241 4.106 4.350 -0.004 0.000 0.273 274 T C 0.104 174.734 174.700 -0.116 0.000 2.195 274 T CA 1.388 63.431 62.100 -0.094 0.000 3.693 274 T CB -1.597 67.227 68.868 -0.073 0.000 0.944 274 T HN 0.613 nan 8.240 nan 0.000 1.117 275 E N 0.639 120.743 120.200 -0.159 0.000 2.504 275 E HA 0.740 5.088 4.350 -0.004 0.000 0.253 275 E C 0.322 176.827 176.600 -0.158 0.000 1.151 275 E CA -1.157 55.136 56.400 -0.179 0.000 0.972 275 E CB 0.895 30.442 29.700 -0.254 0.000 1.247 275 E HN 0.333 nan 8.360 nan 0.000 0.519 276 R N 0.376 120.780 120.500 -0.160 0.000 2.837 276 R HA 0.298 4.636 4.340 -0.004 0.000 0.271 276 R C -0.347 175.936 176.300 -0.028 0.000 0.993 276 R CA -0.746 55.317 56.100 -0.062 0.000 0.931 276 R CB 1.589 31.743 30.300 -0.243 0.000 1.206 276 R HN 0.482 nan 8.270 nan 0.000 0.474 277 N N -0.498 118.338 118.700 0.227 0.000 2.294 277 N HA 0.052 4.790 4.740 -0.004 0.000 0.275 277 N C -0.745 174.847 175.510 0.135 0.000 1.291 277 N CA -0.133 52.951 53.050 0.055 0.000 0.933 277 N CB 0.266 38.718 38.487 -0.058 0.000 1.096 277 N HN 0.263 nan 8.380 nan 0.000 0.525 278 Y N 0.897 121.340 120.300 0.239 0.000 2.497 278 Y HA -0.031 4.517 4.550 -0.004 0.000 0.334 278 Y C 1.646 177.707 175.900 0.269 0.000 1.199 278 Y CA 0.052 58.234 58.100 0.137 0.000 1.425 278 Y CB 0.377 38.918 38.460 0.135 0.000 1.291 278 Y HN 0.556 nan 8.280 nan 0.000 0.562 279 H N 1.932 121.233 119.070 0.385 0.000 2.325 279 H HA -0.250 4.304 4.556 -0.004 0.000 0.293 279 H C 2.268 177.727 175.328 0.218 0.000 1.106 279 H CA 2.146 58.394 56.048 0.334 0.000 1.247 279 H CB -0.340 29.523 29.762 0.168 0.000 1.359 279 H HN 0.747 nan 8.280 nan 0.000 0.488 280 I N 1.002 121.643 120.570 0.119 0.000 2.191 280 I HA -0.332 3.836 4.170 -0.004 0.000 0.248 280 I C 2.060 177.976 176.117 -0.335 0.000 1.061 280 I CA 1.267 62.392 61.300 -0.292 0.000 1.329 280 I CB -0.703 36.847 38.000 -0.750 0.000 1.024 280 I HN -0.025 nan 8.210 nan 0.000 0.423 281 F N -0.522 119.374 119.950 -0.091 0.000 2.084 281 F HA -0.205 4.320 4.527 -0.004 0.000 0.296 281 F C 2.334 177.934 175.800 -0.334 0.000 1.111 281 F CA 1.944 59.782 58.000 -0.269 0.000 1.224 281 F CB -1.331 37.422 39.000 -0.411 0.000 0.991 281 F HN 0.097 nan 8.300 nan 0.000 0.471 282 Y N -0.112 120.243 120.300 0.092 0.000 2.274 282 Y HA -0.225 4.322 4.550 -0.004 0.000 0.290 282 Y C 2.450 178.275 175.900 -0.125 0.000 1.145 282 Y CA 1.224 59.329 58.100 0.008 0.000 1.203 282 Y CB -0.923 37.573 38.460 0.060 0.000 0.984 282 Y HN 0.148 nan 8.280 nan 0.000 0.533 283 Q N -0.083 119.675 119.800 -0.070 0.000 1.994 283 Q HA -0.147 4.191 4.340 -0.004 0.000 0.198 283 Q C 2.367 177.766 176.000 -1.003 0.000 0.976 283 Q CA 1.598 57.222 55.803 -0.298 0.000 0.828 283 Q CB -0.397 28.274 28.738 -0.112 0.000 0.894 283 Q HN 0.546 nan 8.270 nan 0.000 0.432 284 L N 0.168 120.560 121.223 -1.385 0.000 2.083 284 L HA -0.176 4.162 4.340 -0.004 0.000 0.209 284 L C 2.033 178.449 176.870 -0.757 0.000 1.083 284 L CA 1.293 55.100 54.840 -1.722 0.000 0.752 284 L CB -0.362 41.110 42.059 -0.978 0.000 0.899 284 L HN 0.158 nan 8.230 nan 0.000 0.433 285 L N 0.750 121.717 121.223 -0.426 0.000 1.994 285 L HA 0.023 4.361 4.340 -0.004 0.000 0.208 285 L C 1.724 178.520 176.870 -0.123 0.000 1.071 285 L CA 1.865 56.590 54.840 -0.191 0.000 0.745 285 L CB -0.968 41.036 42.059 -0.091 0.000 0.892 285 L HN 0.386 nan 8.230 nan 0.000 0.431 286 A N -1.649 121.104 122.820 -0.113 0.000 3.173 286 A HA 0.628 4.946 4.320 -0.004 0.000 0.304 286 A C 0.742 178.296 177.584 -0.050 0.000 1.318 286 A CA 0.285 52.297 52.037 -0.042 0.000 1.069 286 A CB -0.618 18.390 19.000 0.013 0.000 1.147 286 A HN 0.492 nan 8.150 nan 0.000 0.547 287 G N -0.874 107.891 108.800 -0.060 0.000 4.554 287 G HA2 0.417 4.374 3.960 -0.004 0.000 0.210 287 G HA3 0.417 4.374 3.960 -0.004 0.000 0.210 287 G C 0.327 175.384 174.900 0.261 0.000 0.674 287 G CA 0.563 45.734 45.100 0.118 0.000 0.801 287 G HN 1.162 nan 8.290 nan 0.000 0.555 288 A N 1.342 124.207 122.820 0.074 0.000 2.304 288 A HA 0.708 5.026 4.320 -0.004 0.000 0.301 288 A C 0.855 178.485 177.584 0.076 0.000 1.132 288 A CA 0.478 52.600 52.037 0.141 0.000 0.819 288 A CB 0.212 19.219 19.000 0.012 0.000 1.094 288 A HN 1.068 nan 8.150 nan 0.000 0.492 289 T N 0.025 114.621 114.554 0.071 0.000 2.940 289 T HA 0.367 4.715 4.350 -0.004 0.000 0.309 289 T C 1.373 176.092 174.700 0.031 0.000 1.056 289 T CA 0.023 62.149 62.100 0.042 0.000 1.137 289 T CB 0.929 69.817 68.868 0.033 0.000 0.976 289 T HN 1.326 nan 8.240 nan 0.000 0.547 290 A N 2.696 125.530 122.820 0.023 0.000 1.958 290 A HA -0.223 4.095 4.320 -0.004 0.000 0.221 290 A C 2.192 179.783 177.584 0.012 0.000 1.178 290 A CA 2.118 54.165 52.037 0.016 0.000 0.642 290 A CB -0.982 18.025 19.000 0.012 0.000 0.816 290 A HN 1.067 nan 8.150 nan 0.000 0.453 291 E N 0.124 120.332 120.200 0.014 0.000 2.106 291 E HA -0.181 4.167 4.350 -0.004 0.000 0.192 291 E C 1.667 178.275 176.600 0.014 0.000 0.984 291 E CA 1.514 57.920 56.400 0.010 0.000 0.806 291 E CB -0.415 29.293 29.700 0.014 0.000 0.750 291 E HN 0.755 nan 8.360 nan 0.000 0.458 292 E N 0.770 120.988 120.200 0.029 0.000 2.112 292 E HA -0.075 4.272 4.350 -0.004 0.000 0.190 292 E C 1.920 178.541 176.600 0.035 0.000 0.979 292 E CA 0.621 57.047 56.400 0.044 0.000 0.814 292 E CB -0.038 29.699 29.700 0.063 0.000 0.762 292 E HN 0.186 nan 8.360 nan 0.000 0.460 293 K N 1.540 121.956 120.400 0.026 0.000 2.152 293 K HA -0.196 4.122 4.320 -0.004 0.000 0.206 293 K C 1.822 178.431 176.600 0.015 0.000 1.048 293 K CA 1.553 57.858 56.287 0.029 0.000 0.933 293 K CB 0.113 32.629 32.500 0.027 0.000 0.721 293 K HN -0.050 nan 8.250 nan 0.000 0.447 294 K N -1.391 118.995 120.400 -0.022 0.000 2.393 294 K HA 0.159 4.476 4.320 -0.004 0.000 0.193 294 K C 1.303 177.788 176.600 -0.191 0.000 1.026 294 K CA 0.789 57.023 56.287 -0.089 0.000 1.064 294 K CB 0.551 33.013 32.500 -0.063 0.000 0.833 294 K HN 0.042 nan 8.250 nan 0.000 0.521 295 A N 0.708 123.466 122.820 -0.103 0.000 2.220 295 A HA 0.324 4.642 4.320 -0.004 0.000 0.211 295 A C 1.336 178.920 177.584 -0.001 0.000 1.176 295 A CA 0.062 52.047 52.037 -0.086 0.000 0.834 295 A CB -0.086 18.916 19.000 0.004 0.000 0.868 295 A HN 0.270 nan 8.150 nan 0.000 0.488 296 L N -1.811 119.457 121.223 0.076 0.000 3.184 296 L HA 0.242 4.580 4.340 -0.004 0.000 0.283 296 L C -0.033 177.172 176.870 0.559 0.000 1.218 296 L CA -0.519 54.511 54.840 0.317 0.000 1.028 296 L CB -0.279 41.892 42.059 0.186 0.000 1.400 296 L HN 0.471 nan 8.230 nan 0.000 0.591 297 H N -1.020 118.156 119.070 0.178 0.000 2.731 297 H HA -0.184 4.370 4.556 -0.004 0.000 0.305 297 H C 0.283 175.808 175.328 0.329 0.000 1.132 297 H CA 0.444 56.621 56.048 0.215 0.000 1.148 297 H CB -2.198 27.659 29.762 0.158 0.000 1.379 297 H HN 0.277 nan 8.280 nan 0.000 0.398 298 L N -0.769 120.647 121.223 0.321 0.000 2.472 298 L HA 0.505 4.843 4.340 -0.004 0.000 0.260 298 L C 1.175 178.217 176.870 0.286 0.000 1.209 298 L CA 0.455 55.486 54.840 0.318 0.000 0.817 298 L CB 0.788 42.928 42.059 0.135 0.000 1.106 298 L HN 0.513 nan 8.230 nan 0.000 0.479 299 A N 0.457 123.497 122.820 0.367 0.000 3.865 299 A HA 0.674 4.992 4.320 -0.004 0.000 0.284 299 A C -0.307 177.369 177.584 0.154 0.000 1.105 299 A CA 0.054 52.174 52.037 0.139 0.000 0.605 299 A CB -0.001 18.965 19.000 -0.057 0.000 1.594 299 A HN 0.668 nan 8.150 nan 0.000 0.741 300 G N 0.309 109.112 108.800 0.004 0.000 2.442 300 G HA2 0.456 4.414 3.960 -0.004 0.000 0.249 300 G HA3 0.456 4.414 3.960 -0.004 0.000 0.249 300 G C -1.021 173.926 174.900 0.079 0.000 1.263 300 G CA -0.386 44.732 45.100 0.030 0.000 0.846 300 G HN 0.407 nan 8.290 nan 0.000 0.555 301 P HA -0.192 nan 4.420 nan 0.000 0.216 301 P C 1.347 178.722 177.300 0.125 0.000 1.150 301 P CA 1.444 64.666 63.100 0.204 0.000 0.843 301 P CB 0.248 32.053 31.700 0.175 0.000 0.787 302 E N 0.989 121.214 120.200 0.042 0.000 2.472 302 E HA -0.093 4.255 4.350 -0.004 0.000 0.200 302 E C 1.724 178.272 176.600 -0.087 0.000 1.046 302 E CA 1.287 57.684 56.400 -0.005 0.000 0.871 302 E CB -1.035 28.659 29.700 -0.010 0.000 0.806 302 E HN 0.391 nan 8.360 nan 0.000 0.533 303 S N -0.209 115.369 115.700 -0.203 0.000 2.470 303 S HA 0.031 4.498 4.470 -0.004 0.000 0.225 303 S C 0.492 174.778 174.600 -0.523 0.000 1.006 303 S CA -0.350 57.604 58.200 -0.411 0.000 0.934 303 S CB -0.488 62.330 63.200 -0.636 0.000 0.778 303 S HN 0.097 nan 8.310 nan 0.000 0.517 304 F N 2.971 122.869 119.950 -0.087 0.000 2.405 304 F HA 0.472 4.997 4.527 -0.004 0.000 0.355 304 F C 1.481 177.202 175.800 -0.132 0.000 1.121 304 F CA -1.396 56.524 58.000 -0.133 0.000 1.112 304 F CB 0.482 39.387 39.000 -0.159 0.000 1.126 304 F HN 0.091 nan 8.300 nan 0.000 0.481 305 N N 1.949 120.635 118.700 -0.024 0.000 2.192 305 N HA -0.258 4.480 4.740 -0.004 0.000 0.188 305 N C 1.285 176.810 175.510 0.025 0.000 1.013 305 N CA 1.312 54.322 53.050 -0.067 0.000 0.863 305 N CB -0.007 38.376 38.487 -0.174 0.000 0.990 305 N HN 0.515 nan 8.380 nan 0.000 0.430 306 Y N 0.401 120.675 120.300 -0.043 0.000 2.561 306 Y HA 0.097 4.645 4.550 -0.004 0.000 0.291 306 Y C 1.648 177.437 175.900 -0.184 0.000 1.141 306 Y CA 0.415 58.430 58.100 -0.142 0.000 1.303 306 Y CB 0.078 38.375 38.460 -0.271 0.000 1.015 306 Y HN 0.118 nan 8.280 nan 0.000 0.547 307 L N -0.461 120.781 121.223 0.031 0.000 2.749 307 L HA 0.117 4.455 4.340 -0.004 0.000 0.242 307 L C 0.759 177.664 176.870 0.059 0.000 1.103 307 L CA 0.218 55.057 54.840 -0.002 0.000 0.906 307 L CB 0.017 42.043 42.059 -0.055 0.000 1.228 307 L HN 0.099 nan 8.230 nan 0.000 0.517 308 N N -0.879 117.847 118.700 0.045 0.000 2.453 308 N HA 0.028 4.766 4.740 -0.004 0.000 0.270 308 N C 0.757 176.275 175.510 0.013 0.000 1.195 308 N CA -0.050 53.017 53.050 0.029 0.000 0.902 308 N CB 0.499 38.991 38.487 0.009 0.000 1.186 308 N HN 0.168 nan 8.380 nan 0.000 0.510 309 Q N -0.507 119.296 119.800 0.005 0.000 2.369 309 Q HA 0.139 4.477 4.340 -0.004 0.000 0.254 309 Q C 1.332 177.308 176.000 -0.040 0.000 0.858 309 Q CA 0.731 56.531 55.803 -0.005 0.000 0.961 309 Q CB 0.286 29.035 28.738 0.017 0.000 1.119 309 Q HN 0.530 nan 8.270 nan 0.000 0.538 310 S N -0.417 115.241 115.700 -0.070 0.000 2.496 310 S HA 0.177 4.645 4.470 -0.004 0.000 0.224 310 S C 1.419 175.979 174.600 -0.066 0.000 0.996 310 S CA 0.664 58.800 58.200 -0.106 0.000 0.927 310 S CB 0.040 63.152 63.200 -0.147 0.000 0.774 310 S HN 0.419 nan 8.310 nan 0.000 0.524 311 G N 0.280 109.058 108.800 -0.036 0.000 2.182 311 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.248 311 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.248 311 G C -0.112 174.769 174.900 -0.031 0.000 1.042 311 G CA -0.159 44.925 45.100 -0.027 0.000 0.775 311 G HN 1.147 nan 8.290 nan 0.000 0.501 312 C N 0.138 119.421 119.300 -0.028 0.000 2.727 312 C HA 0.589 5.047 4.460 -0.004 0.000 0.369 312 C C 0.945 175.913 174.990 -0.037 0.000 1.067 312 C CA 0.175 59.165 59.018 -0.047 0.000 1.273 312 C CB 0.769 28.461 27.740 -0.080 0.000 1.778 312 C HN 0.650 nan 8.230 nan 0.000 0.467 313 V N 3.772 123.666 119.914 -0.033 0.000 3.556 313 V HA 0.266 4.384 4.120 -0.004 0.000 0.287 313 V C 0.402 176.408 176.094 -0.147 0.000 1.422 313 V CA 0.547 62.844 62.300 -0.004 0.000 1.038 313 V CB -0.003 31.888 31.823 0.115 0.000 0.850 313 V HN 0.932 nan 8.190 nan 0.000 0.437 314 D N -0.050 120.270 120.400 -0.134 0.000 2.490 314 D HA 0.488 5.126 4.640 -0.004 0.000 0.232 314 D C -0.907 175.316 176.300 -0.130 0.000 1.053 314 D CA -0.688 53.237 54.000 -0.125 0.000 0.914 314 D CB 2.839 43.603 40.800 -0.059 0.000 1.431 314 D HN 0.086 nan 8.370 nan 0.000 0.483 315 I N 0.645 121.150 120.570 -0.108 0.000 2.410 315 I HA 0.121 4.289 4.170 -0.004 0.000 0.286 315 I C -0.069 176.016 176.117 -0.055 0.000 1.009 315 I CA -1.194 60.058 61.300 -0.080 0.000 1.111 315 I CB 1.746 39.704 38.000 -0.069 0.000 1.262 315 I HN 0.211 nan 8.210 nan 0.000 0.443 316 K N 5.345 125.717 120.400 -0.047 0.000 2.366 316 K HA 0.120 4.438 4.320 -0.004 0.000 0.272 316 K C 0.865 177.448 176.600 -0.029 0.000 1.151 316 K CA 1.353 57.618 56.287 -0.037 0.000 1.173 316 K CB -0.465 32.012 32.500 -0.038 0.000 0.853 316 K HN 0.875 nan 8.250 nan 0.000 0.473 317 G N 1.908 110.693 108.800 -0.025 0.000 2.238 317 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.217 317 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.217 317 G C -0.316 174.573 174.900 -0.020 0.000 0.996 317 G CA -0.107 44.982 45.100 -0.018 0.000 0.632 317 G HN 0.558 nan 8.290 nan 0.000 0.503 318 V N 1.351 121.247 119.914 -0.030 0.000 2.532 318 V HA 0.728 4.846 4.120 -0.004 0.000 0.295 318 V C 0.423 176.499 176.094 -0.030 0.000 1.041 318 V CA 0.291 62.568 62.300 -0.038 0.000 0.926 318 V CB 1.778 33.561 31.823 -0.067 0.000 0.992 318 V HN 0.607 nan 8.190 nan 0.000 0.457 319 S N 3.179 118.868 115.700 -0.019 0.000 2.532 319 S HA 0.207 4.675 4.470 -0.004 0.000 0.318 319 S C 0.807 175.413 174.600 0.009 0.000 1.083 319 S CA -0.749 57.449 58.200 -0.002 0.000 1.131 319 S CB 0.382 63.586 63.200 0.006 0.000 0.973 319 S HN 0.773 nan 8.310 nan 0.000 0.468 320 D N 3.010 123.419 120.400 0.015 0.000 2.133 320 D HA -0.138 4.500 4.640 -0.004 0.000 0.195 320 D C 1.886 178.229 176.300 0.071 0.000 0.997 320 D CA 1.447 55.471 54.000 0.039 0.000 0.840 320 D CB -0.177 40.657 40.800 0.058 0.000 0.947 320 D HN 0.618 nan 8.370 nan 0.000 0.452 321 S N 0.316 116.056 115.700 0.066 0.000 2.356 321 S HA -0.165 4.303 4.470 -0.004 0.000 0.223 321 S C 1.768 176.435 174.600 0.112 0.000 1.032 321 S CA 1.021 59.286 58.200 0.108 0.000 1.005 321 S CB 0.023 63.266 63.200 0.072 0.000 0.867 321 S HN 0.063 nan 8.310 nan 0.000 0.449 322 E N 0.964 121.201 120.200 0.061 0.000 2.110 322 E HA -0.086 4.262 4.350 -0.004 0.000 0.193 322 E C 2.202 178.828 176.600 0.043 0.000 0.988 322 E CA 0.974 57.398 56.400 0.039 0.000 0.804 322 E CB -0.311 29.401 29.700 0.020 0.000 0.745 322 E HN 0.624 nan 8.360 nan 0.000 0.458 323 E N -0.002 120.231 120.200 0.056 0.000 2.112 323 E HA -0.100 4.248 4.350 -0.004 0.000 0.190 323 E C 1.907 178.578 176.600 0.118 0.000 0.979 323 E CA 0.162 56.594 56.400 0.053 0.000 0.814 323 E CB -0.447 29.262 29.700 0.015 0.000 0.762 323 E HN 0.192 nan 8.360 nan 0.000 0.460 324 F N 2.801 122.724 119.950 -0.044 0.000 2.120 324 F HA -0.211 4.314 4.527 -0.004 0.000 0.300 324 F C 1.874 177.641 175.800 -0.055 0.000 1.095 324 F CA 1.398 59.356 58.000 -0.070 0.000 1.249 324 F CB -0.124 38.816 39.000 -0.101 0.000 0.995 324 F HN -0.099 nan 8.300 nan 0.000 0.480 325 K N 0.323 120.676 120.400 -0.078 0.000 1.991 325 K HA -0.184 4.133 4.320 -0.004 0.000 0.212 325 K C 2.148 178.679 176.600 -0.115 0.000 1.049 325 K CA 2.197 58.386 56.287 -0.163 0.000 0.932 325 K CB -0.592 31.866 32.500 -0.070 0.000 0.717 325 K HN 0.286 nan 8.250 nan 0.000 0.441 326 I N 1.451 121.996 120.570 -0.043 0.000 2.236 326 I HA -0.340 3.828 4.170 -0.004 0.000 0.249 326 I C 2.266 178.371 176.117 -0.020 0.000 1.102 326 I CA 1.452 62.739 61.300 -0.021 0.000 1.365 326 I CB -0.847 37.155 38.000 0.004 0.000 1.051 326 I HN 0.272 nan 8.210 nan 0.000 0.420 327 T N 0.517 115.065 114.554 -0.010 0.000 2.643 327 T HA -0.167 4.181 4.350 -0.004 0.000 0.264 327 T C 1.992 176.678 174.700 -0.024 0.000 1.045 327 T CA 1.279 63.394 62.100 0.025 0.000 1.155 327 T CB -0.301 68.631 68.868 0.106 0.000 0.863 327 T HN 0.335 nan 8.240 nan 0.000 0.420 328 R N 0.931 121.357 120.500 -0.122 0.000 2.127 328 R HA -0.080 4.258 4.340 -0.004 0.000 0.238 328 R C 2.715 178.973 176.300 -0.068 0.000 1.134 328 R CA 1.005 57.039 56.100 -0.111 0.000 0.975 328 R CB -0.249 29.901 30.300 -0.250 0.000 0.865 328 R HN 0.467 nan 8.270 nan 0.000 0.447 329 Q N 0.158 119.916 119.800 -0.069 0.000 2.124 329 Q HA -0.084 4.254 4.340 -0.004 0.000 0.202 329 Q C 2.092 178.077 176.000 -0.024 0.000 0.977 329 Q CA 1.700 57.479 55.803 -0.040 0.000 0.850 329 Q CB -0.238 28.479 28.738 -0.034 0.000 0.901 329 Q HN 0.357 nan 8.270 nan 0.000 0.429 330 A N 0.664 123.470 122.820 -0.024 0.000 1.930 330 A HA -0.039 4.279 4.320 -0.004 0.000 0.215 330 A C 2.185 179.748 177.584 -0.036 0.000 1.176 330 A CA 0.818 52.844 52.037 -0.019 0.000 0.632 330 A CB -0.374 18.620 19.000 -0.010 0.000 0.819 330 A HN 0.242 nan 8.150 nan 0.000 0.445 331 M N -0.187 119.363 119.600 -0.083 0.000 2.149 331 M HA -0.162 4.315 4.480 -0.004 0.000 0.261 331 M C 1.283 177.609 176.300 0.044 0.000 1.064 331 M CA 1.523 56.727 55.300 -0.160 0.000 1.102 331 M CB -0.658 31.777 32.600 -0.274 0.000 1.369 331 M HN 0.363 nan 8.290 nan 0.000 0.408 332 D N 0.603 121.022 120.400 0.032 0.000 2.117 332 D HA -0.090 4.548 4.640 -0.004 0.000 0.198 332 D C 1.870 178.198 176.300 0.047 0.000 0.982 332 D CA 1.276 55.307 54.000 0.052 0.000 0.828 332 D CB -0.168 40.646 40.800 0.024 0.000 0.967 332 D HN 0.261 nan 8.370 nan 0.000 0.464 333 I N 0.830 121.417 120.570 0.028 0.000 2.286 333 I HA -0.209 3.959 4.170 -0.004 0.000 0.248 333 I C 2.473 178.607 176.117 0.028 0.000 1.115 333 I CA 0.694 62.005 61.300 0.018 0.000 1.392 333 I CB -0.442 37.561 38.000 0.005 0.000 1.065 333 I HN -0.133 nan 8.210 nan 0.000 0.418 334 V N 0.031 119.982 119.914 0.062 0.000 2.307 334 V HA 0.034 4.152 4.120 -0.004 0.000 0.245 334 V C 1.899 178.022 176.094 0.048 0.000 1.045 334 V CA 1.790 64.135 62.300 0.075 0.000 1.024 334 V CB -1.003 30.925 31.823 0.175 0.000 0.651 334 V HN 0.614 nan 8.190 nan 0.000 0.449 335 G N -2.009 106.852 108.800 0.102 0.000 2.870 335 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.216 335 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.216 335 G C -0.118 174.785 174.900 0.005 0.000 0.973 335 G CA -0.609 44.496 45.100 0.008 0.000 0.807 335 G HN 0.231 nan 8.290 nan 0.000 0.573 336 F N 3.224 123.124 119.950 -0.083 0.000 2.608 336 F HA 0.422 4.947 4.527 -0.004 0.000 0.380 336 F C 1.477 177.263 175.800 -0.022 0.000 1.083 336 F CA 0.529 58.487 58.000 -0.069 0.000 1.266 336 F CB 0.700 39.652 39.000 -0.080 0.000 1.076 336 F HN 0.015 nan 8.300 nan 0.000 0.574 337 S N 1.862 117.637 115.700 0.124 0.000 2.580 337 S HA -0.051 4.417 4.470 -0.004 0.000 0.266 337 S C 1.093 175.768 174.600 0.124 0.000 1.354 337 S CA -0.658 57.598 58.200 0.094 0.000 1.008 337 S CB 0.836 64.076 63.200 0.067 0.000 0.898 337 S HN 0.667 nan 8.310 nan 0.000 0.555 338 Q N 0.568 120.422 119.800 0.091 0.000 2.311 338 Q HA -0.032 4.305 4.340 -0.004 0.000 0.203 338 Q C 1.445 177.504 176.000 0.099 0.000 0.954 338 Q CA 1.418 57.277 55.803 0.093 0.000 0.885 338 Q CB -0.030 28.749 28.738 0.069 0.000 0.963 338 Q HN 0.759 nan 8.270 nan 0.000 0.471 339 E N -0.265 119.987 120.200 0.088 0.000 2.030 339 E HA -0.113 4.234 4.350 -0.004 0.000 0.189 339 E C 1.821 178.477 176.600 0.094 0.000 0.974 339 E CA 0.948 57.396 56.400 0.080 0.000 0.807 339 E CB -0.099 29.638 29.700 0.062 0.000 0.771 339 E HN 0.391 nan 8.360 nan 0.000 0.451 340 E N 1.329 121.604 120.200 0.126 0.000 2.086 340 E HA -0.298 4.050 4.350 -0.004 0.000 0.200 340 E C 2.237 178.934 176.600 0.161 0.000 1.012 340 E CA 1.444 57.962 56.400 0.196 0.000 0.812 340 E CB -0.170 29.714 29.700 0.306 0.000 0.743 340 E HN 0.279 nan 8.360 nan 0.000 0.453 341 Q N -0.130 119.746 119.800 0.126 0.000 2.096 341 Q HA -0.230 4.108 4.340 -0.004 0.000 0.204 341 Q C 2.204 178.062 176.000 -0.236 0.000 0.982 341 Q CA 1.616 57.375 55.803 -0.074 0.000 0.850 341 Q CB -0.189 28.593 28.738 0.073 0.000 0.901 341 Q HN 0.219 nan 8.270 nan 0.000 0.422 342 M N 0.557 120.186 119.600 0.047 0.000 2.065 342 M HA -0.168 4.310 4.480 -0.004 0.000 0.259 342 M C 2.015 178.344 176.300 0.048 0.000 1.069 342 M CA 1.871 57.264 55.300 0.154 0.000 1.110 342 M CB -0.425 32.267 32.600 0.153 0.000 1.328 342 M HN 0.012 nan 8.290 nan 0.000 0.405 343 S N 0.527 116.233 115.700 0.010 0.000 2.372 343 S HA -0.210 4.258 4.470 -0.004 0.000 0.227 343 S C 1.965 176.530 174.600 -0.057 0.000 1.044 343 S CA 1.948 60.145 58.200 -0.006 0.000 1.050 343 S CB -0.921 62.261 63.200 -0.030 0.000 0.901 343 S HN 0.590 nan 8.310 nan 0.000 0.447 344 I N 0.540 121.006 120.570 -0.173 0.000 2.236 344 I HA -0.237 3.931 4.170 -0.004 0.000 0.249 344 I C 1.742 177.735 176.117 -0.208 0.000 1.102 344 I CA 1.475 62.619 61.300 -0.261 0.000 1.365 344 I CB -0.297 37.412 38.000 -0.486 0.000 1.051 344 I HN 0.212 nan 8.210 nan 0.000 0.420 345 F N 0.125 120.154 119.950 0.131 0.000 2.569 345 F HA 0.031 4.556 4.527 -0.004 0.000 0.295 345 F C 2.238 178.056 175.800 0.030 0.000 1.115 345 F CA 0.496 58.550 58.000 0.089 0.000 1.450 345 F CB -0.744 38.332 39.000 0.126 0.000 1.107 345 F HN -0.126 nan 8.300 nan 0.000 0.563 346 K N 0.597 121.078 120.400 0.134 0.000 2.057 346 K HA -0.081 4.237 4.320 -0.004 0.000 0.206 346 K C 2.058 178.584 176.600 -0.122 0.000 1.050 346 K CA 1.339 57.639 56.287 0.022 0.000 0.935 346 K CB -0.329 32.181 32.500 0.018 0.000 0.715 346 K HN 0.227 nan 8.250 nan 0.000 0.439 347 I N 0.848 121.413 120.570 -0.009 0.000 2.286 347 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 347 I C 2.179 178.369 176.117 0.121 0.000 1.115 347 I CA 1.259 62.630 61.300 0.119 0.000 1.392 347 I CB -0.149 37.980 38.000 0.215 0.000 1.065 347 I HN 0.142 nan 8.210 nan 0.000 0.418 348 I N 0.310 120.948 120.570 0.113 0.000 2.406 348 I HA -0.181 3.987 4.170 -0.004 0.000 0.249 348 I C 2.713 178.907 176.117 0.128 0.000 1.122 348 I CA 0.971 62.365 61.300 0.157 0.000 1.431 348 I CB -0.248 37.790 38.000 0.064 0.000 1.087 348 I HN 0.130 nan 8.210 nan 0.000 0.424 349 A N 0.707 123.536 122.820 0.013 0.000 1.873 349 A HA -0.111 4.206 4.320 -0.004 0.000 0.215 349 A C 2.424 179.937 177.584 -0.119 0.000 1.186 349 A CA 1.779 53.754 52.037 -0.103 0.000 0.616 349 A CB -1.472 17.523 19.000 -0.008 0.000 0.823 349 A HN 0.430 nan 8.150 nan 0.000 0.442 350 G N 0.085 108.763 108.800 -0.204 0.000 2.442 350 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.219 350 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.219 350 G C 1.482 176.474 174.900 0.154 0.000 1.141 350 G CA 1.155 46.041 45.100 -0.356 0.000 0.763 350 G HN 0.490 nan 8.290 nan 0.000 0.554 351 I N 0.309 121.050 120.570 0.286 0.000 2.361 351 I HA -0.114 4.054 4.170 -0.004 0.000 0.251 351 I C 2.601 178.914 176.117 0.326 0.000 1.133 351 I CA 0.576 62.142 61.300 0.444 0.000 1.413 351 I CB -0.160 38.172 38.000 0.554 0.000 1.073 351 I HN 0.177 nan 8.210 nan 0.000 0.424 352 L N -0.487 120.783 121.223 0.079 0.000 2.044 352 L HA -0.177 4.161 4.340 -0.004 0.000 0.205 352 L C 2.739 179.545 176.870 -0.105 0.000 1.075 352 L CA 1.052 55.780 54.840 -0.186 0.000 0.747 352 L CB -0.954 40.627 42.059 -0.796 0.000 0.903 352 L HN 0.302 nan 8.230 nan 0.000 0.435 353 H N 0.314 119.408 119.070 0.041 0.000 2.293 353 H HA -0.141 4.413 4.556 -0.004 0.000 0.300 353 H C 2.454 177.810 175.328 0.047 0.000 1.082 353 H CA 1.464 57.569 56.048 0.096 0.000 1.308 353 H CB -0.418 29.381 29.762 0.062 0.000 1.375 353 H HN 0.247 nan 8.280 nan 0.000 0.495 354 L N 0.059 121.434 121.223 0.253 0.000 2.089 354 L HA -0.182 4.155 4.340 -0.004 0.000 0.213 354 L C 2.624 179.506 176.870 0.019 0.000 1.079 354 L CA 1.303 56.263 54.840 0.199 0.000 0.758 354 L CB -0.692 41.569 42.059 0.336 0.000 0.891 354 L HN 0.340 nan 8.230 nan 0.000 0.433 355 G N -1.243 107.444 108.800 -0.189 0.000 2.534 355 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.217 355 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.217 355 G C 1.236 175.820 174.900 -0.527 0.000 1.128 355 G CA 0.505 45.092 45.100 -0.855 0.000 0.784 355 G HN 0.497 nan 8.290 nan 0.000 0.542 356 N N -0.303 118.253 118.700 -0.240 0.000 2.424 356 N HA 0.156 4.894 4.740 -0.004 0.000 0.178 356 N C 0.318 175.731 175.510 -0.161 0.000 1.060 356 N CA -0.417 52.546 53.050 -0.146 0.000 0.901 356 N CB 0.276 38.755 38.487 -0.013 0.000 0.979 356 N HN 0.239 nan 8.380 nan 0.000 0.451 357 I N 2.334 122.791 120.570 -0.187 0.000 2.828 357 I HA -0.118 4.050 4.170 -0.004 0.000 0.292 357 I C 0.455 176.288 176.117 -0.473 0.000 1.206 357 I CA 0.526 61.641 61.300 -0.309 0.000 1.420 357 I CB 0.166 37.956 38.000 -0.349 0.000 1.368 357 I HN 0.031 nan 8.210 nan 0.000 0.556 358 K N 7.712 127.869 120.400 -0.405 0.000 2.263 358 K HA 0.412 4.729 4.320 -0.004 0.000 0.272 358 K C -1.196 175.192 176.600 -0.353 0.000 1.033 358 K CA -0.378 55.711 56.287 -0.330 0.000 0.884 358 K CB 0.673 33.082 32.500 -0.151 0.000 1.107 358 K HN 0.174 nan 8.250 nan 0.000 0.460 359 F N 2.556 122.511 119.950 0.008 0.000 2.399 359 F HA 0.409 4.934 4.527 -0.004 0.000 0.334 359 F C 0.205 176.006 175.800 0.001 0.000 1.097 359 F CA -0.395 57.609 58.000 0.007 0.000 1.076 359 F CB 1.504 40.506 39.000 0.004 0.000 1.162 359 F HN 0.534 nan 8.300 nan 0.000 0.495 360 E N 0.510 120.827 120.200 0.194 0.000 2.367 360 E HA 0.313 4.661 4.350 -0.004 0.000 0.273 360 E C -1.342 175.306 176.600 0.079 0.000 0.903 360 E CA -1.543 54.919 56.400 0.103 0.000 0.764 360 E CB 2.337 32.076 29.700 0.066 0.000 1.252 360 E HN 0.379 nan 8.360 nan 0.000 0.446 361 K N 0.850 121.279 120.400 0.048 0.000 2.447 361 K HA 0.165 4.482 4.320 -0.004 0.000 0.281 361 K C 0.215 176.839 176.600 0.040 0.000 1.031 361 K CA 0.175 56.479 56.287 0.028 0.000 1.019 361 K CB 0.452 32.963 32.500 0.019 0.000 0.918 361 K HN 0.589 nan 8.250 nan 0.000 0.476 362 G N 2.444 111.272 108.800 0.048 0.000 2.489 362 G HA2 0.316 4.273 3.960 -0.004 0.000 0.271 362 G HA3 0.316 4.273 3.960 -0.004 0.000 0.271 362 G C 0.728 175.659 174.900 0.051 0.000 1.427 362 G CA -0.210 44.932 45.100 0.069 0.000 1.057 362 G HN 0.809 nan 8.290 nan 0.000 0.532 363 A N -1.096 121.755 122.820 0.052 0.000 1.930 363 A HA 0.333 4.651 4.320 -0.004 0.000 0.217 363 A C 1.590 179.196 177.584 0.037 0.000 1.175 363 A CA 1.807 53.866 52.037 0.037 0.000 0.627 363 A CB -0.813 18.206 19.000 0.032 0.000 0.815 363 A HN 1.055 nan 8.150 nan 0.000 0.443 364 G N -2.137 106.694 108.800 0.052 0.000 2.642 364 G HA2 0.422 4.379 3.960 -0.004 0.000 0.291 364 G HA3 0.422 4.379 3.960 -0.004 0.000 0.291 364 G C 0.353 175.279 174.900 0.043 0.000 1.345 364 G CA -0.194 44.937 45.100 0.050 0.000 1.043 364 G HN 0.092 nan 8.290 nan 0.000 0.528 365 E N -0.108 120.110 120.200 0.029 0.000 2.204 365 E HA -0.043 4.305 4.350 -0.004 0.000 0.194 365 E C 1.717 178.265 176.600 -0.087 0.000 0.989 365 E CA 0.437 56.830 56.400 -0.012 0.000 0.824 365 E CB -0.299 29.395 29.700 -0.009 0.000 0.756 365 E HN 0.424 nan 8.360 nan 0.000 0.477 366 G N 1.452 110.191 108.800 -0.103 0.000 2.254 366 G HA2 0.198 4.155 3.960 -0.004 0.000 0.253 366 G HA3 0.198 4.155 3.960 -0.004 0.000 0.253 366 G C 0.101 174.745 174.900 -0.428 0.000 1.246 366 G CA 0.353 45.068 45.100 -0.642 0.000 0.946 366 G HN 0.176 nan 8.290 nan 0.000 0.474 367 A N 1.728 124.272 122.820 -0.460 0.000 2.466 367 A HA 0.543 4.861 4.320 -0.004 0.000 0.238 367 A C 0.644 178.242 177.584 0.022 0.000 1.074 367 A CA 0.436 52.381 52.037 -0.153 0.000 0.774 367 A CB 0.533 19.435 19.000 -0.164 0.000 1.015 367 A HN 2.084 nan 8.150 nan 0.000 0.498 368 V N 0.196 120.187 119.914 0.128 0.000 3.040 368 V HA 0.780 4.898 4.120 -0.004 0.000 0.312 368 V C -0.911 175.306 176.094 0.205 0.000 1.115 368 V CA -0.982 61.426 62.300 0.179 0.000 0.998 368 V CB 1.783 33.686 31.823 0.134 0.000 1.042 368 V HN 1.016 nan 8.190 nan 0.000 0.433 369 L N 2.924 124.255 121.223 0.180 0.000 2.301 369 L HA 0.587 4.925 4.340 -0.004 0.000 0.278 369 L C 0.947 177.853 176.870 0.059 0.000 1.022 369 L CA 0.315 55.227 54.840 0.119 0.000 0.854 369 L CB 0.920 43.053 42.059 0.124 0.000 1.226 369 L HN 0.869 nan 8.230 nan 0.000 0.429 370 K N 1.319 121.741 120.400 0.035 0.000 2.103 370 K HA -0.006 4.312 4.320 -0.004 0.000 0.204 370 K C -0.047 176.554 176.600 0.002 0.000 1.052 370 K CA 0.900 57.199 56.287 0.020 0.000 0.945 370 K CB 0.231 32.740 32.500 0.015 0.000 0.722 370 K HN 0.573 nan 8.250 nan 0.000 0.443 371 D N 0.301 120.692 120.400 -0.016 0.000 2.303 371 D HA 0.077 4.714 4.640 -0.004 0.000 0.236 371 D C 0.082 176.361 176.300 -0.034 0.000 1.068 371 D CA -0.165 53.819 54.000 -0.027 0.000 0.830 371 D CB 1.025 41.802 40.800 -0.039 0.000 1.109 371 D HN -0.164 nan 8.370 nan 0.000 0.496 372 K N 2.026 122.410 120.400 -0.026 0.000 2.374 372 K HA 0.015 4.333 4.320 -0.004 0.000 0.196 372 K C 1.699 178.272 176.600 -0.046 0.000 1.023 372 K CA 0.277 56.547 56.287 -0.028 0.000 1.103 372 K CB -0.247 32.243 32.500 -0.016 0.000 0.848 372 K HN 0.580 nan 8.250 nan 0.000 0.528 373 T N 0.217 114.742 114.554 -0.048 0.000 2.624 373 T HA -0.242 4.106 4.350 -0.004 0.000 0.268 373 T C 2.173 176.816 174.700 -0.094 0.000 1.041 373 T CA 1.738 63.801 62.100 -0.062 0.000 1.159 373 T CB -0.348 68.493 68.868 -0.045 0.000 0.863 373 T HN 0.186 nan 8.240 nan 0.000 0.434 374 A N 1.460 124.238 122.820 -0.070 0.000 1.897 374 A HA 0.256 4.574 4.320 -0.004 0.000 0.215 374 A C 2.367 179.913 177.584 -0.062 0.000 1.181 374 A CA 1.363 53.367 52.037 -0.055 0.000 0.620 374 A CB -0.886 18.109 19.000 -0.008 0.000 0.821 374 A HN 0.487 nan 8.150 nan 0.000 0.443 375 L N 0.863 122.060 121.223 -0.044 0.000 2.043 375 L HA -0.222 4.116 4.340 -0.004 0.000 0.212 375 L C 1.677 178.532 176.870 -0.026 0.000 1.075 375 L CA 2.501 57.337 54.840 -0.007 0.000 0.752 375 L CB -0.748 41.312 42.059 0.001 0.000 0.891 375 L HN 0.402 nan 8.230 nan 0.000 0.432 376 N N -0.046 118.609 118.700 -0.075 0.000 2.300 376 N HA -0.029 4.709 4.740 -0.004 0.000 0.179 376 N C 1.838 177.227 175.510 -0.202 0.000 1.016 376 N CA 1.250 54.239 53.050 -0.102 0.000 0.876 376 N CB -0.434 37.998 38.487 -0.091 0.000 0.979 376 N HN 0.516 nan 8.380 nan 0.000 0.432 377 A N 1.639 124.256 122.820 -0.337 0.000 1.851 377 A HA -0.025 4.292 4.320 -0.004 0.000 0.216 377 A C 2.448 179.749 177.584 -0.471 0.000 1.195 377 A CA 2.162 53.785 52.037 -0.689 0.000 0.622 377 A CB -1.035 17.316 19.000 -1.080 0.000 0.831 377 A HN 0.301 nan 8.150 nan 0.000 0.444 378 A N -0.458 122.233 122.820 -0.215 0.000 1.883 378 A HA -0.124 4.193 4.320 -0.004 0.000 0.217 378 A C 2.456 180.154 177.584 0.190 0.000 1.186 378 A CA 2.363 54.449 52.037 0.081 0.000 0.624 378 A CB -1.045 18.131 19.000 0.293 0.000 0.822 378 A HN 0.511 nan 8.150 nan 0.000 0.444 379 S N -0.384 115.384 115.700 0.113 0.000 2.382 379 S HA -0.137 4.331 4.470 -0.004 0.000 0.228 379 S C 2.017 176.635 174.600 0.031 0.000 1.027 379 S CA 1.708 59.956 58.200 0.081 0.000 0.991 379 S CB -0.685 62.516 63.200 0.002 0.000 0.823 379 S HN 0.714 nan 8.310 nan 0.000 0.469 380 T N 2.379 116.906 114.554 -0.045 0.000 2.595 380 T HA -0.128 4.220 4.350 -0.004 0.000 0.264 380 T C 2.089 176.787 174.700 -0.004 0.000 1.058 380 T CA 1.756 63.828 62.100 -0.047 0.000 1.166 380 T CB -0.749 68.050 68.868 -0.116 0.000 0.863 380 T HN 0.429 nan 8.240 nan 0.000 0.415 381 V N -0.521 119.371 119.914 -0.037 0.000 3.141 381 V HA 0.057 4.175 4.120 -0.004 0.000 0.265 381 V C 1.675 177.749 176.094 -0.034 0.000 1.126 381 V CA 1.334 63.617 62.300 -0.030 0.000 1.141 381 V CB -1.033 30.755 31.823 -0.058 0.000 0.743 381 V HN 0.317 nan 8.190 nan 0.000 0.492 382 F N 1.852 121.810 119.950 0.012 0.000 2.754 382 F HA 0.540 5.064 4.527 -0.004 0.000 0.297 382 F C 2.076 177.806 175.800 -0.116 0.000 1.122 382 F CA 0.096 58.084 58.000 -0.021 0.000 1.400 382 F CB -0.270 38.711 39.000 -0.032 0.000 1.117 382 F HN 0.400 nan 8.300 nan 0.000 0.587 383 G N 1.114 109.957 108.800 0.072 0.000 2.176 383 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.252 383 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.252 383 G C 0.119 174.948 174.900 -0.119 0.000 1.024 383 G CA 0.361 45.449 45.100 -0.020 0.000 0.755 383 G HN 0.536 nan 8.290 nan 0.000 0.507 384 V N -3.386 116.429 119.914 -0.165 0.000 3.166 384 V HA 0.788 4.906 4.120 -0.004 0.000 0.317 384 V C 0.385 176.375 176.094 -0.172 0.000 1.136 384 V CA -1.317 60.810 62.300 -0.288 0.000 1.035 384 V CB 2.056 33.502 31.823 -0.627 0.000 1.110 384 V HN 0.257 nan 8.190 nan 0.000 0.450 385 N N 2.628 121.227 118.700 -0.169 0.000 2.462 385 N HA 0.311 5.049 4.740 -0.004 0.000 0.242 385 N C -1.463 174.003 175.510 -0.072 0.000 1.010 385 N CA -1.727 51.264 53.050 -0.099 0.000 0.939 385 N CB 1.762 40.199 38.487 -0.083 0.000 1.127 385 N HN 0.586 nan 8.380 nan 0.000 0.509 386 P HA -0.205 nan 4.420 nan 0.000 0.217 386 P C 1.242 178.542 177.300 -0.001 0.000 1.162 386 P CA 1.356 64.446 63.100 -0.017 0.000 0.901 386 P CB 0.282 31.970 31.700 -0.019 0.000 0.793 387 S N -1.244 114.452 115.700 -0.006 0.000 2.423 387 S HA -0.046 4.422 4.470 -0.004 0.000 0.231 387 S C 1.979 176.583 174.600 0.007 0.000 1.014 387 S CA 0.633 58.836 58.200 0.006 0.000 0.965 387 S CB -0.782 62.417 63.200 -0.001 0.000 0.785 387 S HN -0.087 nan 8.310 nan 0.000 0.495 388 V N 1.681 121.589 119.914 -0.011 0.000 2.307 388 V HA -0.105 4.012 4.120 -0.004 0.000 0.245 388 V C 2.274 178.373 176.094 0.009 0.000 1.045 388 V CA 1.598 63.890 62.300 -0.013 0.000 1.024 388 V CB -0.553 31.244 31.823 -0.044 0.000 0.651 388 V HN 0.449 nan 8.190 nan 0.000 0.449 389 L N 0.290 121.518 121.223 0.008 0.000 2.012 389 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 389 L C 2.389 179.317 176.870 0.096 0.000 1.073 389 L CA 2.265 57.140 54.840 0.059 0.000 0.748 389 L CB -0.802 41.294 42.059 0.063 0.000 0.891 389 L HN 0.406 nan 8.230 nan 0.000 0.431 390 E N -0.582 119.670 120.200 0.086 0.000 2.033 390 E HA -0.282 4.066 4.350 -0.004 0.000 0.199 390 E C 2.072 178.735 176.600 0.104 0.000 1.011 390 E CA 1.583 58.052 56.400 0.115 0.000 0.815 390 E CB 0.015 29.768 29.700 0.088 0.000 0.755 390 E HN 0.320 nan 8.360 nan 0.000 0.451 391 K N 0.074 120.514 120.400 0.067 0.000 2.063 391 K HA -0.143 4.175 4.320 -0.004 0.000 0.208 391 K C 1.938 178.572 176.600 0.056 0.000 1.048 391 K CA 1.211 57.530 56.287 0.054 0.000 0.928 391 K CB -0.710 31.808 32.500 0.029 0.000 0.713 391 K HN 0.219 nan 8.250 nan 0.000 0.442 392 A N 0.983 123.839 122.820 0.060 0.000 1.972 392 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 392 A C 2.329 179.950 177.584 0.062 0.000 1.169 392 A CA 1.139 53.213 52.037 0.060 0.000 0.635 392 A CB -0.484 18.560 19.000 0.073 0.000 0.810 392 A HN 0.191 nan 8.150 nan 0.000 0.446 393 L N -1.629 119.645 121.223 0.085 0.000 2.072 393 L HA -0.082 4.256 4.340 -0.004 0.000 0.205 393 L C 2.631 179.464 176.870 -0.061 0.000 1.079 393 L CA 1.426 56.306 54.840 0.066 0.000 0.752 393 L CB -0.292 41.893 42.059 0.210 0.000 0.906 393 L HN 0.431 nan 8.230 nan 0.000 0.436 394 M N -1.829 117.759 119.600 -0.019 0.000 2.571 394 M HA 0.082 4.560 4.480 -0.004 0.000 0.259 394 M C 0.190 176.536 176.300 0.076 0.000 1.205 394 M CA 0.625 55.895 55.300 -0.050 0.000 1.138 394 M CB 0.526 33.136 32.600 0.018 0.000 1.329 394 M HN -0.002 nan 8.290 nan 0.000 0.503 395 E N 1.839 122.093 120.200 0.090 0.000 3.846 395 E HA 0.210 4.558 4.350 -0.004 0.000 0.216 395 E C -2.398 174.229 176.600 0.045 0.000 1.092 395 E CA -1.628 54.826 56.400 0.090 0.000 1.370 395 E CB 0.574 30.312 29.700 0.064 0.000 1.227 395 E HN 0.145 nan 8.360 nan 0.000 0.442 396 P HA 0.020 nan 4.420 nan 0.000 0.267 396 P C -0.315 177.000 177.300 0.024 0.000 1.205 396 P CA -0.148 62.968 63.100 0.026 0.000 0.765 396 P CB 0.805 32.517 31.700 0.019 0.000 0.828 397 R N 3.042 123.556 120.500 0.023 0.000 2.438 397 R HA 0.478 4.816 4.340 -0.004 0.000 0.287 397 R C 0.635 176.948 176.300 0.022 0.000 1.077 397 R CA -0.028 56.084 56.100 0.020 0.000 1.034 397 R CB -0.093 30.218 30.300 0.017 0.000 0.993 397 R HN 0.570 nan 8.270 nan 0.000 0.459 398 I N -1.772 118.809 120.570 0.019 0.000 3.279 398 I HA 0.488 4.656 4.170 -0.004 0.000 0.315 398 I C -1.165 174.962 176.117 0.017 0.000 1.187 398 I CA -1.291 60.022 61.300 0.021 0.000 0.953 398 I CB 1.723 39.734 38.000 0.018 0.000 1.279 398 I HN 0.252 nan 8.210 nan 0.000 0.465 399 L N 2.597 123.830 121.223 0.017 0.000 2.282 399 L HA 0.682 5.020 4.340 -0.004 0.000 0.288 399 L C 0.050 176.924 176.870 0.007 0.000 1.033 399 L CA -0.706 54.141 54.840 0.012 0.000 0.807 399 L CB 1.733 43.800 42.059 0.014 0.000 1.209 399 L HN 0.848 nan 8.230 nan 0.000 0.423 400 A N 3.023 125.846 122.820 0.005 0.000 2.690 400 A HA 0.630 4.948 4.320 -0.004 0.000 0.342 400 A C 0.791 178.376 177.584 0.001 0.000 1.410 400 A CA 0.289 52.327 52.037 0.002 0.000 0.958 400 A CB 0.203 19.205 19.000 0.002 0.000 1.153 400 A HN 1.040 nan 8.150 nan 0.000 0.497 401 G N 1.914 110.714 108.800 0.000 0.000 4.886 401 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.305 401 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.305 401 G C 0.903 175.804 174.900 0.001 0.000 1.483 401 G CA 0.797 45.897 45.100 -0.000 0.000 1.029 401 G HN 0.867 nan 8.290 nan 0.000 0.746 402 R N 0.426 120.928 120.500 0.002 0.000 2.539 402 R HA 0.270 4.607 4.340 -0.004 0.000 0.342 402 R C -0.239 176.064 176.300 0.004 0.000 0.941 402 R CA 0.212 56.314 56.100 0.003 0.000 1.146 402 R CB 0.454 30.756 30.300 0.003 0.000 1.541 402 R HN 0.429 nan 8.270 nan 0.000 0.525 403 D N 0.255 120.657 120.400 0.004 0.000 2.329 403 D HA 0.085 4.723 4.640 -0.004 0.000 0.246 403 D C -1.005 175.299 176.300 0.006 0.000 1.111 403 D CA -0.235 53.767 54.000 0.004 0.000 0.941 403 D CB 1.343 42.145 40.800 0.003 0.000 1.169 403 D HN -0.080 nan 8.370 nan 0.000 0.441 404 L N 3.896 125.122 121.223 0.006 0.000 2.321 404 L HA 0.317 4.655 4.340 -0.004 0.000 0.272 404 L C -1.251 175.622 176.870 0.006 0.000 1.050 404 L CA -0.524 54.320 54.840 0.007 0.000 0.893 404 L CB 0.707 42.770 42.059 0.007 0.000 1.272 404 L HN 0.073 nan 8.230 nan 0.000 0.435 405 V N 3.419 123.337 119.914 0.007 0.000 2.532 405 V HA 0.797 4.915 4.120 -0.004 0.000 0.295 405 V C 0.573 176.672 176.094 0.010 0.000 1.041 405 V CA -0.578 61.726 62.300 0.007 0.000 0.926 405 V CB 1.285 33.112 31.823 0.007 0.000 0.992 405 V HN 0.813 nan 8.190 nan 0.000 0.457 406 A N 4.020 126.845 122.820 0.008 0.000 2.274 406 A HA 0.653 4.970 4.320 -0.004 0.000 0.309 406 A C -0.034 177.564 177.584 0.023 0.000 1.226 406 A CA -0.617 51.427 52.037 0.012 0.000 0.853 406 A CB 0.549 19.551 19.000 0.003 0.000 1.146 406 A HN 0.764 nan 8.150 nan 0.000 0.518 407 Q N 0.954 120.774 119.800 0.033 0.000 2.249 407 Q HA 0.270 4.608 4.340 -0.004 0.000 0.226 407 Q C -0.615 175.452 176.000 0.113 0.000 0.983 407 Q CA -0.020 55.814 55.803 0.050 0.000 0.930 407 Q CB 1.137 29.891 28.738 0.027 0.000 1.193 407 Q HN 0.860 nan 8.270 nan 0.000 0.508 408 H N 0.903 119.956 119.070 -0.028 0.000 2.974 408 H HA 0.301 4.855 4.556 -0.004 0.000 0.285 408 H C -0.704 174.595 175.328 -0.049 0.000 1.227 408 H CA -0.287 55.740 56.048 -0.035 0.000 1.569 408 H CB 0.230 29.978 29.762 -0.023 0.000 1.648 408 H HN 0.430 nan 8.280 nan 0.000 0.521 409 L N 3.777 124.896 121.223 -0.173 0.000 2.485 409 L HA -0.042 4.296 4.340 -0.004 0.000 0.275 409 L C 0.935 177.593 176.870 -0.353 0.000 1.207 409 L CA -0.171 54.529 54.840 -0.232 0.000 0.855 409 L CB 0.083 42.011 42.059 -0.218 0.000 1.114 409 L HN 0.678 nan 8.230 nan 0.000 0.485 410 N N 1.906 120.460 118.700 -0.243 0.000 2.364 410 N HA 0.124 4.862 4.740 -0.004 0.000 0.264 410 N C 0.808 176.205 175.510 -0.189 0.000 1.263 410 N CA -0.763 52.162 53.050 -0.209 0.000 0.959 410 N CB 0.241 38.656 38.487 -0.121 0.000 1.204 410 N HN 0.255 nan 8.380 nan 0.000 0.550 411 V N -0.352 119.499 119.914 -0.105 0.000 2.252 411 V HA -0.276 3.842 4.120 -0.004 0.000 0.249 411 V C 2.455 178.526 176.094 -0.039 0.000 1.056 411 V CA 2.396 64.676 62.300 -0.034 0.000 1.022 411 V CB -1.142 30.708 31.823 0.045 0.000 0.641 411 V HN 0.823 nan 8.190 nan 0.000 0.445 412 E N 0.201 120.383 120.200 -0.030 0.000 2.049 412 E HA -0.278 4.070 4.350 -0.004 0.000 0.198 412 E C 2.308 178.881 176.600 -0.045 0.000 1.007 412 E CA 1.651 58.041 56.400 -0.017 0.000 0.809 412 E CB -0.079 29.610 29.700 -0.019 0.000 0.749 412 E HN 0.503 nan 8.360 nan 0.000 0.450 413 K N 0.000 120.347 120.400 -0.089 0.000 2.211 413 K HA -0.045 4.273 4.320 -0.004 0.000 0.203 413 K C 2.314 178.814 176.600 -0.167 0.000 1.050 413 K CA 1.019 57.244 56.287 -0.104 0.000 0.945 413 K CB 0.003 32.439 32.500 -0.106 0.000 0.732 413 K HN 0.064 nan 8.250 nan 0.000 0.451 414 S N 0.809 116.323 115.700 -0.311 0.000 2.371 414 S HA -0.096 4.372 4.470 -0.004 0.000 0.224 414 S C 2.101 176.447 174.600 -0.422 0.000 1.029 414 S CA 1.023 58.851 58.200 -0.620 0.000 0.978 414 S CB -0.115 62.303 63.200 -1.303 0.000 0.833 414 S HN 0.285 nan 8.310 nan 0.000 0.466 415 S N 1.583 117.222 115.700 -0.101 0.000 2.351 415 S HA -0.123 4.345 4.470 -0.004 0.000 0.220 415 S C 2.140 176.837 174.600 0.161 0.000 1.035 415 S CA 1.692 60.050 58.200 0.264 0.000 1.031 415 S CB -0.586 62.754 63.200 0.233 0.000 0.928 415 S HN 0.472 nan 8.310 nan 0.000 0.433 416 S N 0.556 116.296 115.700 0.066 0.000 2.402 416 S HA -0.120 4.348 4.470 -0.004 0.000 0.233 416 S C 2.121 176.751 174.600 0.049 0.000 1.030 416 S CA 1.387 59.618 58.200 0.052 0.000 1.003 416 S CB -0.584 62.624 63.200 0.014 0.000 0.813 416 S HN 0.614 nan 8.310 nan 0.000 0.477 417 S N 1.151 116.862 115.700 0.019 0.000 2.355 417 S HA -0.087 4.380 4.470 -0.004 0.000 0.222 417 S C 2.130 176.781 174.600 0.086 0.000 1.031 417 S CA 0.842 59.056 58.200 0.023 0.000 0.993 417 S CB -0.312 62.871 63.200 -0.029 0.000 0.859 417 S HN 0.425 nan 8.310 nan 0.000 0.453 418 R N 1.158 121.756 120.500 0.164 0.000 2.103 418 R HA -0.141 4.197 4.340 -0.004 0.000 0.242 418 R C 1.363 177.790 176.300 0.212 0.000 1.142 418 R CA 2.276 58.527 56.100 0.250 0.000 0.960 418 R CB -1.225 29.328 30.300 0.422 0.000 0.858 418 R HN 0.377 nan 8.270 nan 0.000 0.439 419 D N 0.331 120.850 120.400 0.198 0.000 2.144 419 D HA -0.098 4.540 4.640 -0.004 0.000 0.199 419 D C 1.749 178.100 176.300 0.085 0.000 0.984 419 D CA 1.612 55.707 54.000 0.159 0.000 0.834 419 D CB -0.279 40.599 40.800 0.130 0.000 0.955 419 D HN 0.395 nan 8.370 nan 0.000 0.465 420 A N 0.439 123.297 122.820 0.064 0.000 1.972 420 A HA -0.121 4.197 4.320 -0.004 0.000 0.219 420 A C 2.086 179.680 177.584 0.017 0.000 1.169 420 A CA 0.870 52.925 52.037 0.030 0.000 0.635 420 A CB -0.552 18.460 19.000 0.021 0.000 0.810 420 A HN 0.244 nan 8.150 nan 0.000 0.446 421 L N -0.158 121.083 121.223 0.030 0.000 2.005 421 L HA -0.081 4.257 4.340 -0.004 0.000 0.207 421 L C 2.380 179.250 176.870 -0.000 0.000 1.072 421 L CA 1.900 56.727 54.840 -0.022 0.000 0.744 421 L CB -0.802 41.246 42.059 -0.019 0.000 0.895 421 L HN 0.147 nan 8.230 nan 0.000 0.433 422 V N 0.489 120.456 119.914 0.089 0.000 2.214 422 V HA -0.406 3.712 4.120 -0.004 0.000 0.247 422 V C 2.636 178.794 176.094 0.107 0.000 1.051 422 V CA 2.565 64.952 62.300 0.144 0.000 1.003 422 V CB -0.782 31.135 31.823 0.156 0.000 0.635 422 V HN 0.512 nan 8.190 nan 0.000 0.447 423 K N 0.281 120.710 120.400 0.048 0.000 2.059 423 K HA -0.251 4.067 4.320 -0.004 0.000 0.212 423 K C 2.249 178.873 176.600 0.041 0.000 1.050 423 K CA 1.757 58.064 56.287 0.034 0.000 0.927 423 K CB -0.592 31.909 32.500 0.000 0.000 0.714 423 K HN 0.513 nan 8.250 nan 0.000 0.447 424 A N 1.501 124.317 122.820 -0.007 0.000 1.933 424 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 424 A C 2.192 179.713 177.584 -0.106 0.000 1.175 424 A CA 1.249 53.240 52.037 -0.076 0.000 0.628 424 A CB -0.589 18.337 19.000 -0.122 0.000 0.814 424 A HN 0.168 nan 8.150 nan 0.000 0.444 425 L N -2.531 118.668 121.223 -0.040 0.000 1.994 425 L HA -0.195 4.142 4.340 -0.004 0.000 0.208 425 L C 2.545 179.447 176.870 0.053 0.000 1.071 425 L CA 1.928 56.765 54.840 -0.006 0.000 0.745 425 L CB -0.600 41.517 42.059 0.096 0.000 0.892 425 L HN 0.553 nan 8.230 nan 0.000 0.431 426 Y N 0.390 120.707 120.300 0.028 0.000 2.114 426 Y HA -0.234 4.314 4.550 -0.004 0.000 0.284 426 Y C 2.406 178.302 175.900 -0.007 0.000 1.143 426 Y CA 1.753 59.873 58.100 0.033 0.000 1.135 426 Y CB -0.660 37.815 38.460 0.024 0.000 0.980 426 Y HN 0.140 nan 8.280 nan 0.000 0.499 427 G N -0.018 108.895 108.800 0.189 0.000 2.476 427 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.218 427 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.218 427 G C 1.700 176.631 174.900 0.053 0.000 1.164 427 G CA 1.245 46.408 45.100 0.105 0.000 0.768 427 G HN 0.362 nan 8.290 nan 0.000 0.560 428 R N -0.539 119.940 120.500 -0.036 0.000 2.083 428 R HA -0.059 4.279 4.340 -0.004 0.000 0.237 428 R C 2.489 178.781 176.300 -0.013 0.000 1.137 428 R CA 1.292 57.348 56.100 -0.074 0.000 0.951 428 R CB -0.667 29.504 30.300 -0.215 0.000 0.851 428 R HN 0.380 nan 8.270 nan 0.000 0.434 429 L N 0.463 121.658 121.223 -0.047 0.000 2.012 429 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 429 L C 1.981 178.821 176.870 -0.050 0.000 1.073 429 L CA 1.601 56.415 54.840 -0.043 0.000 0.748 429 L CB -0.714 41.231 42.059 -0.190 0.000 0.891 429 L HN 0.002 nan 8.230 nan 0.000 0.431 430 F N -0.468 119.334 119.950 -0.247 0.000 2.011 430 F HA -0.292 4.233 4.527 -0.004 0.000 0.296 430 F C 2.373 178.072 175.800 -0.168 0.000 1.144 430 F CA 2.093 59.932 58.000 -0.268 0.000 1.185 430 F CB -0.917 37.953 39.000 -0.218 0.000 0.961 430 F HN 0.122 nan 8.300 nan 0.000 0.485 431 L N -0.294 120.947 121.223 0.029 0.000 2.077 431 L HA -0.339 3.999 4.340 -0.004 0.000 0.231 431 L C 2.169 179.004 176.870 -0.058 0.000 1.100 431 L CA 2.788 57.614 54.840 -0.024 0.000 0.819 431 L CB -1.329 40.748 42.059 0.029 0.000 0.913 431 L HN 0.558 nan 8.230 nan 0.000 0.446 432 W N -0.319 120.872 121.300 -0.182 0.000 2.329 432 W HA -0.249 4.409 4.660 -0.004 0.000 0.324 432 W C 2.478 178.877 176.519 -0.200 0.000 1.222 432 W CA 2.261 59.502 57.345 -0.174 0.000 1.270 432 W CB -0.734 28.634 29.460 -0.153 0.000 1.167 432 W HN 0.159 nan 8.180 nan 0.000 0.467 433 L N -0.064 121.010 121.223 -0.248 0.000 2.051 433 L HA -0.339 3.999 4.340 -0.004 0.000 0.214 433 L C 2.270 178.872 176.870 -0.447 0.000 1.076 433 L CA 1.863 56.434 54.840 -0.450 0.000 0.758 433 L CB -1.286 40.438 42.059 -0.558 0.000 0.890 433 L HN -0.054 nan 8.230 nan 0.000 0.433 434 V N -0.661 118.971 119.914 -0.469 0.000 2.307 434 V HA -0.262 3.855 4.120 -0.004 0.000 0.245 434 V C 2.569 178.487 176.094 -0.294 0.000 1.045 434 V CA 1.648 63.719 62.300 -0.382 0.000 1.024 434 V CB -0.613 30.991 31.823 -0.366 0.000 0.651 434 V HN 0.406 nan 8.190 nan 0.000 0.449 435 K N 0.643 120.872 120.400 -0.286 0.000 2.009 435 K HA -0.252 4.066 4.320 -0.004 0.000 0.210 435 K C 2.239 178.628 176.600 -0.351 0.000 1.049 435 K CA 1.935 58.072 56.287 -0.250 0.000 0.929 435 K CB -0.256 32.145 32.500 -0.166 0.000 0.714 435 K HN 0.254 nan 8.250 nan 0.000 0.440 436 K N 1.040 121.082 120.400 -0.596 0.000 2.009 436 K HA -0.039 4.278 4.320 -0.004 0.000 0.210 436 K C 2.186 178.492 176.600 -0.490 0.000 1.049 436 K CA 1.443 57.295 56.287 -0.725 0.000 0.929 436 K CB -0.435 31.270 32.500 -1.326 0.000 0.714 436 K HN 0.175 nan 8.250 nan 0.000 0.440 437 I N 1.138 121.486 120.570 -0.369 0.000 2.118 437 I HA -0.380 3.787 4.170 -0.004 0.000 0.241 437 I C 1.822 177.833 176.117 -0.178 0.000 1.070 437 I CA 1.478 62.659 61.300 -0.198 0.000 1.327 437 I CB -0.378 37.548 38.000 -0.123 0.000 1.034 437 I HN 0.322 nan 8.210 nan 0.000 0.405 438 N N 0.867 119.461 118.700 -0.177 0.000 2.513 438 N HA -0.177 4.560 4.740 -0.004 0.000 0.187 438 N C 1.275 176.705 175.510 -0.134 0.000 1.056 438 N CA 1.184 54.151 53.050 -0.138 0.000 0.907 438 N CB -0.407 38.005 38.487 -0.125 0.000 0.954 438 N HN 0.497 nan 8.380 nan 0.000 0.445 439 N N -0.395 118.207 118.700 -0.163 0.000 2.376 439 N HA -0.019 4.719 4.740 -0.004 0.000 0.177 439 N C 1.747 177.181 175.510 -0.127 0.000 1.024 439 N CA 0.200 53.164 53.050 -0.143 0.000 0.893 439 N CB 0.351 38.738 38.487 -0.166 0.000 0.980 439 N HN -0.055 nan 8.380 nan 0.000 0.439 440 V N 0.928 120.759 119.914 -0.138 0.000 2.283 440 V HA -0.129 3.988 4.120 -0.004 0.000 0.243 440 V C 1.908 177.951 176.094 -0.085 0.000 1.039 440 V CA 1.324 63.558 62.300 -0.110 0.000 1.016 440 V CB -0.437 31.323 31.823 -0.105 0.000 0.650 440 V HN 0.305 nan 8.190 nan 0.000 0.449 441 L N -1.172 120.000 121.223 -0.086 0.000 2.313 441 L HA -0.007 4.331 4.340 -0.004 0.000 0.214 441 L C 0.992 177.816 176.870 -0.077 0.000 1.119 441 L CA 0.398 55.192 54.840 -0.077 0.000 0.809 441 L CB -0.359 41.653 42.059 -0.078 0.000 0.933 441 L HN 0.304 nan 8.230 nan 0.000 0.449 442 C N 1.352 120.604 119.300 -0.079 0.000 2.206 442 C HA 0.339 4.796 4.460 -0.004 0.000 0.324 442 C C 0.740 175.693 174.990 -0.061 0.000 1.120 442 C CA -0.236 58.739 59.018 -0.071 0.000 1.546 442 C CB -0.217 27.478 27.740 -0.076 0.000 2.023 442 C HN 0.449 nan 8.230 nan 0.000 0.448 443 Q N 1.870 121.640 119.800 -0.050 0.000 2.147 443 Q HA 0.282 4.620 4.340 -0.004 0.000 0.287 443 Q C -0.740 175.244 176.000 -0.027 0.000 0.863 443 Q CA -0.007 55.772 55.803 -0.040 0.000 1.073 443 Q CB 0.785 29.498 28.738 -0.042 0.000 1.298 443 Q HN 0.574 nan 8.270 nan 0.000 0.411 444 E N 0.521 120.707 120.200 -0.024 0.000 2.537 444 E HA 0.192 4.540 4.350 -0.004 0.000 0.301 444 E C -1.349 175.247 176.600 -0.008 0.000 0.990 444 E CA -0.406 55.987 56.400 -0.011 0.000 0.828 444 E CB 1.272 30.971 29.700 -0.001 0.000 1.243 444 E HN 0.173 nan 8.360 nan 0.000 0.414 445 R N 2.270 122.768 120.500 -0.004 0.000 2.484 445 R HA 0.083 4.421 4.340 -0.004 0.000 0.293 445 R C 0.767 177.076 176.300 0.015 0.000 1.023 445 R CA 0.086 56.185 56.100 -0.001 0.000 1.037 445 R CB 0.500 30.797 30.300 -0.005 0.000 0.951 445 R HN 0.369 nan 8.270 nan 0.000 0.418 446 K N 2.167 122.583 120.400 0.026 0.000 2.276 446 K HA 0.173 4.491 4.320 -0.004 0.000 0.259 446 K C 0.073 176.709 176.600 0.060 0.000 1.001 446 K CA 0.050 56.380 56.287 0.071 0.000 0.927 446 K CB 1.092 33.656 32.500 0.107 0.000 0.969 446 K HN 0.531 nan 8.250 nan 0.000 0.490 447 A N 1.453 124.335 122.820 0.102 0.000 2.013 447 A HA 0.234 4.552 4.320 -0.004 0.000 0.204 447 A C -0.364 177.090 177.584 -0.216 0.000 1.262 447 A CA 0.236 52.245 52.037 -0.047 0.000 0.800 447 A CB 0.078 19.129 19.000 0.086 0.000 0.909 447 A HN 0.700 nan 8.150 nan 0.000 0.472 448 Y N -1.811 118.624 120.300 0.226 0.000 2.609 448 Y HA 0.525 5.072 4.550 -0.004 0.000 0.336 448 Y C -0.778 175.396 175.900 0.457 0.000 1.129 448 Y CA -1.351 56.895 58.100 0.243 0.000 1.040 448 Y CB 1.566 40.096 38.460 0.117 0.000 1.310 448 Y HN 0.361 nan 8.280 nan 0.000 0.460 449 F N -0.534 119.677 119.950 0.434 0.000 2.645 449 F HA 0.869 5.394 4.527 -0.004 0.000 0.310 449 F C -2.053 173.946 175.800 0.332 0.000 1.102 449 F CA -1.473 56.751 58.000 0.374 0.000 0.952 449 F CB 1.361 40.466 39.000 0.174 0.000 1.326 449 F HN 0.277 nan 8.300 nan 0.000 0.456 450 I N 2.265 123.115 120.570 0.467 0.000 2.410 450 I HA 0.513 4.681 4.170 -0.004 0.000 0.286 450 I C 0.265 176.545 176.117 0.271 0.000 1.009 450 I CA -0.831 60.622 61.300 0.255 0.000 1.111 450 I CB 1.617 39.817 38.000 0.334 0.000 1.262 450 I HN 0.981 nan 8.210 nan 0.000 0.443 451 G N 5.487 114.429 108.800 0.236 0.000 2.395 451 G HA2 0.523 4.481 3.960 -0.004 0.000 0.283 451 G HA3 0.523 4.481 3.960 -0.004 0.000 0.283 451 G C -0.597 174.237 174.900 -0.109 0.000 1.178 451 G CA -0.228 44.828 45.100 -0.073 0.000 0.837 451 G HN 0.358 nan 8.290 nan 0.000 0.518 452 V N 3.409 123.142 119.914 -0.302 0.000 2.340 452 V HA 0.236 4.354 4.120 -0.004 0.000 0.277 452 V C -0.223 175.869 176.094 -0.003 0.000 1.017 452 V CA -0.741 61.513 62.300 -0.077 0.000 0.820 452 V CB 0.969 32.766 31.823 -0.043 0.000 1.028 452 V HN 0.667 nan 8.190 nan 0.000 0.436 453 L N 3.846 125.182 121.223 0.188 0.000 2.281 453 L HA 0.650 4.987 4.340 -0.004 0.000 0.285 453 L C -0.315 176.621 176.870 0.110 0.000 1.074 453 L CA 0.598 55.601 54.840 0.272 0.000 0.817 453 L CB 0.954 43.146 42.059 0.221 0.000 1.168 453 L HN 0.717 nan 8.230 nan 0.000 0.434 454 D N 5.496 125.948 120.400 0.086 0.000 2.420 454 D HA 0.333 4.971 4.640 -0.004 0.000 0.255 454 D C -0.436 175.850 176.300 -0.023 0.000 1.185 454 D CA -0.392 53.622 54.000 0.023 0.000 0.904 454 D CB 0.505 41.314 40.800 0.014 0.000 1.102 454 D HN 0.482 nan 8.370 nan 0.000 0.534 455 I N -0.695 119.857 120.570 -0.030 0.000 3.204 455 I HA 0.607 4.775 4.170 -0.004 0.000 0.313 455 I C 0.009 176.092 176.117 -0.056 0.000 1.082 455 I CA -0.923 60.345 61.300 -0.053 0.000 1.033 455 I CB 1.458 39.431 38.000 -0.046 0.000 1.304 455 I HN 0.010 nan 8.210 nan 0.000 0.536 456 S N 1.663 117.332 115.700 -0.052 0.000 2.488 456 S HA 0.379 4.847 4.470 -0.004 0.000 0.278 456 S C 0.418 175.015 174.600 -0.005 0.000 1.259 456 S CA -0.435 57.747 58.200 -0.031 0.000 1.061 456 S CB 0.399 63.584 63.200 -0.025 0.000 0.910 456 S HN 0.921 nan 8.310 nan 0.000 0.491 457 G N 1.602 110.408 108.800 0.010 0.000 2.667 457 G HA2 0.344 4.301 3.960 -0.004 0.000 0.250 457 G HA3 0.344 4.301 3.960 -0.004 0.000 0.250 457 G C -0.336 174.596 174.900 0.052 0.000 1.212 457 G CA -0.634 44.495 45.100 0.048 0.000 0.874 457 G HN 0.606 nan 8.290 nan 0.000 0.561 458 F N 0.978 120.896 119.950 -0.053 0.000 2.608 458 F HA 0.273 4.797 4.527 -0.004 0.000 0.380 458 F C 0.907 176.601 175.800 -0.177 0.000 1.083 458 F CA 0.214 58.151 58.000 -0.104 0.000 1.266 458 F CB 0.484 39.418 39.000 -0.110 0.000 1.076 458 F HN 0.603 nan 8.300 nan 0.000 0.574 459 E N 5.787 125.625 120.200 -0.604 0.000 2.356 459 E HA 0.611 4.959 4.350 -0.004 0.000 0.275 459 E C -1.538 174.607 176.600 -0.758 0.000 0.904 459 E CA -0.917 55.121 56.400 -0.603 0.000 0.757 459 E CB 2.244 31.530 29.700 -0.690 0.000 1.232 459 E HN 0.551 nan 8.360 nan 0.000 0.442 460 I N 2.655 122.836 120.570 -0.648 0.000 2.542 460 I HA 0.305 4.473 4.170 -0.004 0.000 0.278 460 I C -1.172 174.724 176.117 -0.369 0.000 1.069 460 I CA -0.602 60.430 61.300 -0.447 0.000 1.100 460 I CB 0.286 38.155 38.000 -0.218 0.000 1.204 460 I HN 0.420 nan 8.210 nan 0.000 0.470 461 F N 3.652 123.545 119.950 -0.096 0.000 2.364 461 F HA 0.402 4.926 4.527 -0.004 0.000 0.316 461 F C 1.746 177.516 175.800 -0.050 0.000 1.133 461 F CA -0.662 57.306 58.000 -0.055 0.000 1.051 461 F CB 0.672 39.653 39.000 -0.031 0.000 1.342 461 F HN 0.255 nan 8.300 nan 0.000 0.507 462 K N -0.319 120.204 120.400 0.205 0.000 2.097 462 K HA 0.046 4.364 4.320 -0.004 0.000 0.205 462 K C -0.470 176.182 176.600 0.087 0.000 1.050 462 K CA 0.921 57.265 56.287 0.095 0.000 0.938 462 K CB 0.069 32.611 32.500 0.070 0.000 0.718 462 K HN 0.232 nan 8.250 nan 0.000 0.442 463 V N 2.100 122.090 119.914 0.127 0.000 2.350 463 V HA 0.195 4.313 4.120 -0.004 0.000 0.285 463 V C -1.066 175.127 176.094 0.165 0.000 1.014 463 V CA -0.909 61.462 62.300 0.118 0.000 0.831 463 V CB 1.269 33.160 31.823 0.114 0.000 1.000 463 V HN 0.181 nan 8.190 nan 0.000 0.433 464 N N 2.849 121.632 118.700 0.139 0.000 2.417 464 N HA 0.556 5.294 4.740 -0.004 0.000 0.274 464 N C -0.176 175.560 175.510 0.377 0.000 0.987 464 N CA -0.230 52.936 53.050 0.193 0.000 0.912 464 N CB 2.009 40.470 38.487 -0.043 0.000 1.177 464 N HN 0.621 nan 8.380 nan 0.000 0.490 465 S N 0.927 116.852 115.700 0.375 0.000 2.589 465 S HA 0.319 4.787 4.470 -0.004 0.000 0.272 465 S C 0.705 175.448 174.600 0.238 0.000 1.096 465 S CA -0.525 57.949 58.200 0.457 0.000 0.985 465 S CB 0.250 63.621 63.200 0.285 0.000 1.278 465 S HN 0.518 nan 8.310 nan 0.000 0.528 466 F N 1.989 121.670 119.950 -0.449 0.000 2.134 466 F HA 0.009 4.533 4.527 -0.004 0.000 0.299 466 F C 1.979 177.519 175.800 -0.433 0.000 1.097 466 F CA 2.141 59.559 58.000 -0.970 0.000 1.264 466 F CB -0.724 37.620 39.000 -1.094 0.000 1.001 466 F HN 0.556 nan 8.300 nan 0.000 0.479 467 E N 0.141 120.195 120.200 -0.242 0.000 2.058 467 E HA -0.259 4.089 4.350 -0.004 0.000 0.194 467 E C 2.032 178.508 176.600 -0.207 0.000 0.997 467 E CA 1.712 57.960 56.400 -0.254 0.000 0.801 467 E CB -0.503 29.151 29.700 -0.076 0.000 0.746 467 E HN 0.409 nan 8.360 nan 0.000 0.450 468 Q N -0.120 119.653 119.800 -0.044 0.000 2.226 468 Q HA -0.075 4.263 4.340 -0.004 0.000 0.204 468 Q C 1.975 177.994 176.000 0.032 0.000 0.975 468 Q CA 0.674 56.493 55.803 0.026 0.000 0.866 468 Q CB -0.146 28.686 28.738 0.157 0.000 0.915 468 Q HN 0.235 nan 8.270 nan 0.000 0.440 469 L N -0.867 120.295 121.223 -0.101 0.000 2.072 469 L HA -0.101 4.236 4.340 -0.004 0.000 0.205 469 L C 1.761 178.523 176.870 -0.180 0.000 1.079 469 L CA 1.566 56.242 54.840 -0.274 0.000 0.752 469 L CB -0.611 41.154 42.059 -0.489 0.000 0.906 469 L HN 0.244 nan 8.230 nan 0.000 0.436 470 C N -0.347 118.731 119.300 -0.370 0.000 2.446 470 C HA -0.101 4.357 4.460 -0.004 0.000 0.277 470 C C 2.709 177.637 174.990 -0.104 0.000 1.275 470 C CA 0.791 59.636 59.018 -0.289 0.000 1.727 470 C CB -0.801 26.550 27.740 -0.649 0.000 2.010 470 C HN 0.567 nan 8.230 nan 0.000 0.486 471 I N 1.647 122.121 120.570 -0.160 0.000 2.099 471 I HA -0.221 3.947 4.170 -0.004 0.000 0.239 471 I C 2.084 178.184 176.117 -0.029 0.000 1.066 471 I CA 1.616 62.857 61.300 -0.098 0.000 1.324 471 I CB -0.683 37.245 38.000 -0.121 0.000 1.037 471 I HN 0.409 nan 8.210 nan 0.000 0.401 472 N N 0.236 118.883 118.700 -0.089 0.000 2.309 472 N HA -0.222 4.516 4.740 -0.004 0.000 0.182 472 N C 1.735 177.367 175.510 0.205 0.000 1.018 472 N CA 1.050 54.051 53.050 -0.081 0.000 0.876 472 N CB -0.564 37.578 38.487 -0.575 0.000 0.972 472 N HN 0.423 nan 8.380 nan 0.000 0.434 473 Y N 2.322 122.694 120.300 0.120 0.000 2.145 473 Y HA -0.181 4.367 4.550 -0.003 0.000 0.286 473 Y C 2.089 178.104 175.900 0.191 0.000 1.145 473 Y CA 1.573 59.804 58.100 0.218 0.000 1.148 473 Y CB -0.842 37.709 38.460 0.151 0.000 0.981 473 Y HN -0.024 nan 8.280 nan 0.000 0.507 474 T N 1.073 115.624 114.554 -0.006 0.000 2.674 474 T HA -0.201 4.147 4.350 -0.004 0.000 0.265 474 T C 1.750 176.423 174.700 -0.044 0.000 1.039 474 T CA 1.546 63.569 62.100 -0.129 0.000 1.150 474 T CB -0.487 68.391 68.868 0.017 0.000 0.864 474 T HN 0.428 nan 8.240 nan 0.000 0.427 475 N N 0.785 119.540 118.700 0.093 0.000 2.258 475 N HA -0.144 4.593 4.740 -0.004 0.000 0.187 475 N C 1.952 177.512 175.510 0.082 0.000 1.012 475 N CA 1.134 54.288 53.050 0.174 0.000 0.870 475 N CB -0.142 38.587 38.487 0.402 0.000 0.977 475 N HN 0.499 nan 8.380 nan 0.000 0.434 476 E N 0.989 121.278 120.200 0.149 0.000 2.170 476 E HA -0.049 4.298 4.350 -0.004 0.000 0.191 476 E C 1.798 178.351 176.600 -0.078 0.000 0.981 476 E CA 0.859 57.274 56.400 0.025 0.000 0.830 476 E CB 0.107 30.034 29.700 0.378 0.000 0.775 476 E HN 0.023 nan 8.360 nan 0.000 0.470 477 K N -0.207 120.140 120.400 -0.088 0.000 2.062 477 K HA -0.043 4.275 4.320 -0.004 0.000 0.205 477 K C 1.857 178.442 176.600 -0.024 0.000 1.051 477 K CA 0.843 57.067 56.287 -0.105 0.000 0.941 477 K CB -0.332 32.001 32.500 -0.280 0.000 0.719 477 K HN 0.175 nan 8.250 nan 0.000 0.440 478 L N 1.020 122.214 121.223 -0.049 0.000 2.093 478 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 478 L C 2.148 179.070 176.870 0.087 0.000 1.085 478 L CA 1.824 56.680 54.840 0.027 0.000 0.755 478 L CB -0.915 41.131 42.059 -0.021 0.000 0.904 478 L HN 0.270 nan 8.230 nan 0.000 0.435 479 Q N -0.315 119.423 119.800 -0.103 0.000 2.096 479 Q HA -0.287 4.050 4.340 -0.004 0.000 0.204 479 Q C 2.324 178.325 176.000 0.001 0.000 0.982 479 Q CA 2.244 57.932 55.803 -0.192 0.000 0.850 479 Q CB -0.440 27.889 28.738 -0.681 0.000 0.901 479 Q HN 0.624 nan 8.270 nan 0.000 0.422 480 Q N -1.015 118.793 119.800 0.014 0.000 2.167 480 Q HA -0.073 4.265 4.340 -0.004 0.000 0.202 480 Q C 1.657 177.757 176.000 0.167 0.000 0.970 480 Q CA 1.364 57.218 55.803 0.084 0.000 0.855 480 Q CB -0.528 28.246 28.738 0.059 0.000 0.911 480 Q HN 0.514 nan 8.270 nan 0.000 0.438 481 F N -0.498 119.517 119.950 0.108 0.000 2.171 481 F HA -0.168 4.356 4.527 -0.004 0.000 0.300 481 F C 1.645 177.632 175.800 0.312 0.000 1.090 481 F CA 1.364 59.512 58.000 0.246 0.000 1.293 481 F CB -0.256 38.890 39.000 0.243 0.000 1.013 481 F HN 0.267 nan 8.300 nan 0.000 0.486 482 F N 1.254 121.246 119.950 0.069 0.000 2.098 482 F HA -0.169 4.355 4.527 -0.004 0.000 0.294 482 F C 2.220 177.787 175.800 -0.387 0.000 1.107 482 F CA 1.814 59.514 58.000 -0.499 0.000 1.234 482 F CB -0.930 37.587 39.000 -0.805 0.000 1.002 482 F HN -0.132 nan 8.300 nan 0.000 0.472 483 N N 0.189 118.809 118.700 -0.133 0.000 2.007 483 N HA -0.304 4.434 4.740 -0.004 0.000 0.197 483 N C 2.071 177.481 175.510 -0.168 0.000 1.050 483 N CA 1.939 54.971 53.050 -0.029 0.000 0.856 483 N CB -1.540 37.114 38.487 0.277 0.000 1.050 483 N HN 0.543 nan 8.380 nan 0.000 0.423 484 H N 0.827 119.802 119.070 -0.159 0.000 2.261 484 H HA -0.214 4.340 4.556 -0.004 0.000 0.290 484 H C 1.885 176.987 175.328 -0.377 0.000 1.081 484 H CA 2.084 57.995 56.048 -0.230 0.000 1.196 484 H CB -0.273 29.315 29.762 -0.291 0.000 1.350 484 H HN 0.400 nan 8.280 nan 0.000 0.498 485 H N -0.501 118.191 119.070 -0.630 0.000 2.390 485 H HA -0.140 4.414 4.556 -0.004 0.000 0.298 485 H C 2.571 177.506 175.328 -0.655 0.000 1.106 485 H CA 1.551 57.216 56.048 -0.638 0.000 1.297 485 H CB 0.115 29.642 29.762 -0.392 0.000 1.375 485 H HN 0.413 nan 8.280 nan 0.000 0.509 486 M N -0.478 118.606 119.600 -0.860 0.000 2.156 486 M HA -0.068 4.410 4.480 -0.004 0.000 0.264 486 M C 1.658 177.274 176.300 -1.139 0.000 1.067 486 M CA 1.331 55.873 55.300 -1.263 0.000 1.131 486 M CB -0.584 30.625 32.600 -2.319 0.000 1.368 486 M HN 0.166 nan 8.290 nan 0.000 0.416 487 F N -1.192 118.549 119.950 -0.347 0.000 2.577 487 F HA 0.240 4.764 4.527 -0.004 0.000 0.276 487 F C 2.284 178.032 175.800 -0.087 0.000 1.032 487 F CA -0.063 57.825 58.000 -0.187 0.000 1.297 487 F CB -0.819 38.139 39.000 -0.070 0.000 1.061 487 F HN -0.074 nan 8.300 nan 0.000 0.680 488 K N 1.369 121.802 120.400 0.056 0.000 1.967 488 K HA -0.055 4.263 4.320 -0.004 0.000 0.212 488 K C 2.006 178.524 176.600 -0.136 0.000 1.044 488 K CA 1.470 57.792 56.287 0.057 0.000 0.942 488 K CB -0.491 32.110 32.500 0.168 0.000 0.726 488 K HN 0.152 nan 8.250 nan 0.000 0.440 489 L N 0.805 121.761 121.223 -0.444 0.000 1.989 489 L HA -0.231 4.107 4.340 -0.004 0.000 0.211 489 L C 2.671 179.333 176.870 -0.347 0.000 1.071 489 L CA 1.658 56.232 54.840 -0.445 0.000 0.749 489 L CB -0.690 40.967 42.059 -0.670 0.000 0.890 489 L HN 0.386 nan 8.230 nan 0.000 0.431 490 E N 0.599 120.561 120.200 -0.396 0.000 2.035 490 E HA -0.298 4.050 4.350 -0.004 0.000 0.204 490 E C 2.159 178.300 176.600 -0.764 0.000 1.025 490 E CA 1.958 58.053 56.400 -0.509 0.000 0.835 490 E CB -0.245 29.182 29.700 -0.454 0.000 0.764 490 E HN 0.380 nan 8.360 nan 0.000 0.457 491 Q N -0.297 119.204 119.800 -0.498 0.000 2.124 491 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 491 Q C 2.291 178.174 176.000 -0.195 0.000 0.977 491 Q CA 1.555 57.112 55.803 -0.410 0.000 0.850 491 Q CB -0.158 28.679 28.738 0.165 0.000 0.901 491 Q HN 0.458 nan 8.270 nan 0.000 0.429 492 E N 0.502 120.646 120.200 -0.094 0.000 2.209 492 E HA -0.228 4.119 4.350 -0.004 0.000 0.196 492 E C 1.778 178.337 176.600 -0.069 0.000 0.993 492 E CA 0.927 57.313 56.400 -0.024 0.000 0.819 492 E CB 0.079 29.764 29.700 -0.026 0.000 0.745 492 E HN 0.341 nan 8.360 nan 0.000 0.477 493 E N -0.335 119.750 120.200 -0.192 0.000 2.107 493 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 493 E C 1.288 177.900 176.600 0.021 0.000 0.982 493 E CA 0.777 57.118 56.400 -0.097 0.000 0.809 493 E CB 0.062 29.673 29.700 -0.148 0.000 0.756 493 E HN 0.271 nan 8.360 nan 0.000 0.459 494 Y N -0.020 120.234 120.300 -0.076 0.000 2.395 494 Y HA -0.029 4.519 4.550 -0.004 0.000 0.293 494 Y C 1.890 177.763 175.900 -0.046 0.000 1.123 494 Y CA 0.205 58.190 58.100 -0.190 0.000 1.227 494 Y CB -0.357 37.850 38.460 -0.421 0.000 1.012 494 Y HN 0.117 nan 8.280 nan 0.000 0.552 495 L N 0.267 121.617 121.223 0.211 0.000 2.263 495 L HA -0.213 4.125 4.340 -0.004 0.000 0.216 495 L C 1.925 178.870 176.870 0.126 0.000 1.111 495 L CA 1.568 56.524 54.840 0.193 0.000 0.773 495 L CB -0.698 41.478 42.059 0.195 0.000 0.906 495 L HN 0.195 nan 8.230 nan 0.000 0.439 496 K N -1.398 119.061 120.400 0.097 0.000 2.286 496 K HA 0.059 4.377 4.320 -0.004 0.000 0.203 496 K C 1.818 178.465 176.600 0.078 0.000 1.078 496 K CA 0.036 56.369 56.287 0.077 0.000 0.957 496 K CB -0.285 32.252 32.500 0.063 0.000 1.018 496 K HN -0.089 nan 8.250 nan 0.000 0.484 497 E N 2.170 122.426 120.200 0.092 0.000 2.312 497 E HA -0.210 4.138 4.350 -0.004 0.000 0.209 497 E C -0.287 176.342 176.600 0.048 0.000 1.047 497 E CA 1.260 57.713 56.400 0.088 0.000 0.840 497 E CB -0.336 29.434 29.700 0.116 0.000 0.738 497 E HN 0.233 nan 8.360 nan 0.000 0.478 498 K N -1.659 118.772 120.400 0.053 0.000 3.129 498 K HA -0.247 4.071 4.320 -0.004 0.000 0.273 498 K C 0.650 177.269 176.600 0.032 0.000 1.123 498 K CA 0.842 57.166 56.287 0.061 0.000 0.800 498 K CB -2.289 30.248 32.500 0.062 0.000 1.238 498 K HN 0.232 nan 8.250 nan 0.000 0.492 499 I N 1.219 121.768 120.570 -0.035 0.000 3.241 499 I HA -0.102 4.066 4.170 -0.004 0.000 0.280 499 I C 0.202 176.309 176.117 -0.017 0.000 1.320 499 I CA 1.161 62.380 61.300 -0.134 0.000 1.413 499 I CB -0.557 37.159 38.000 -0.474 0.000 1.060 499 I HN 0.395 nan 8.210 nan 0.000 0.500 500 N N -0.291 118.455 118.700 0.076 0.000 2.806 500 N HA -0.223 4.514 4.740 -0.004 0.000 0.248 500 N C -0.699 174.917 175.510 0.176 0.000 1.081 500 N CA 0.120 53.233 53.050 0.104 0.000 0.680 500 N CB -1.046 37.478 38.487 0.063 0.000 0.941 500 N HN 0.493 nan 8.380 nan 0.000 0.554 501 W N 2.773 124.098 121.300 0.042 0.000 2.314 501 W HA 0.343 5.000 4.660 -0.004 0.000 0.310 501 W C 0.026 176.612 176.519 0.112 0.000 1.075 501 W CA -0.336 57.052 57.345 0.072 0.000 1.253 501 W CB 0.705 30.224 29.460 0.099 0.000 1.238 501 W HN 0.158 nan 8.180 nan 0.000 0.440 502 T N 3.997 118.279 114.554 -0.454 0.000 2.769 502 T HA 0.117 4.465 4.350 -0.004 0.000 0.293 502 T C -0.238 174.117 174.700 -0.574 0.000 0.931 502 T CA -0.460 61.423 62.100 -0.362 0.000 1.139 502 T CB 0.259 68.937 68.868 -0.317 0.000 0.881 502 T HN 0.305 nan 8.240 nan 0.000 0.532 503 F N 4.129 123.936 119.950 -0.237 0.000 2.629 503 F HA 0.340 4.865 4.527 -0.004 0.000 0.377 503 F C 0.005 175.712 175.800 -0.155 0.000 1.101 503 F CA -0.553 57.431 58.000 -0.027 0.000 1.301 503 F CB 0.144 39.199 39.000 0.092 0.000 1.062 503 F HN 0.542 nan 8.300 nan 0.000 0.583 504 I N 4.916 124.893 120.570 -0.988 0.000 2.509 504 I HA 0.185 4.353 4.170 -0.004 0.000 0.293 504 I C -1.164 174.216 176.117 -1.229 0.000 1.020 504 I CA -0.891 59.825 61.300 -0.973 0.000 1.088 504 I CB 1.885 39.246 38.000 -1.065 0.000 1.267 504 I HN 0.440 nan 8.210 nan 0.000 0.430 505 D N 5.042 125.008 120.400 -0.724 0.000 2.454 505 D HA 0.311 4.949 4.640 -0.004 0.000 0.225 505 D C 0.064 176.082 176.300 -0.470 0.000 1.081 505 D CA -0.337 53.426 54.000 -0.394 0.000 0.864 505 D CB 0.497 41.276 40.800 -0.034 0.000 1.040 505 D HN 0.244 nan 8.370 nan 0.000 0.517 506 F N 2.190 121.994 119.950 -0.242 0.000 2.772 506 F HA 0.211 4.736 4.527 -0.004 0.000 0.302 506 F C 2.179 177.835 175.800 -0.239 0.000 1.225 506 F CA 0.202 58.014 58.000 -0.313 0.000 1.429 506 F CB -0.380 38.220 39.000 -0.666 0.000 1.104 506 F HN 0.616 nan 8.300 nan 0.000 0.550 507 G N 1.156 109.927 108.800 -0.048 0.000 2.337 507 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.290 507 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.290 507 G C 0.023 174.928 174.900 0.007 0.000 1.003 507 G CA 0.099 45.194 45.100 -0.008 0.000 0.825 507 G HN 0.403 nan 8.290 nan 0.000 0.509 508 L N 0.397 121.614 121.223 -0.009 0.000 2.345 508 L HA 0.618 4.955 4.340 -0.004 0.000 0.274 508 L C -0.577 176.342 176.870 0.082 0.000 0.999 508 L CA -0.751 54.103 54.840 0.025 0.000 0.849 508 L CB 1.938 43.981 42.059 -0.026 0.000 1.220 508 L HN 0.225 nan 8.230 nan 0.000 0.422 509 D N 1.458 121.913 120.400 0.093 0.000 2.301 509 D HA 0.063 4.701 4.640 -0.004 0.000 0.203 509 D C -0.336 176.019 176.300 0.093 0.000 1.300 509 D CA -0.388 53.672 54.000 0.101 0.000 0.899 509 D CB 1.251 42.112 40.800 0.101 0.000 1.597 509 D HN 0.285 nan 8.370 nan 0.000 0.538 510 S N 2.630 118.386 115.700 0.093 0.000 2.489 510 S HA 0.131 4.599 4.470 -0.004 0.000 0.237 510 S C 1.174 175.832 174.600 0.096 0.000 1.220 510 S CA -0.537 57.724 58.200 0.103 0.000 1.231 510 S CB 1.078 64.351 63.200 0.122 0.000 0.900 510 S HN 0.349 nan 8.310 nan 0.000 0.492 511 Q N 2.510 122.358 119.800 0.081 0.000 2.123 511 Q HA 0.230 4.567 4.340 -0.004 0.000 0.199 511 Q C 2.084 178.127 176.000 0.071 0.000 0.966 511 Q CA 1.692 57.539 55.803 0.073 0.000 0.845 511 Q CB -0.779 27.994 28.738 0.058 0.000 0.907 511 Q HN 0.712 nan 8.270 nan 0.000 0.439 512 A N -0.639 122.221 122.820 0.066 0.000 1.908 512 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 512 A C 2.248 179.862 177.584 0.050 0.000 1.181 512 A CA 2.178 54.248 52.037 0.054 0.000 0.627 512 A CB -1.080 17.953 19.000 0.056 0.000 0.818 512 A HN 0.493 nan 8.150 nan 0.000 0.445 513 T N 0.096 114.692 114.554 0.070 0.000 2.777 513 T HA -0.018 4.330 4.350 -0.004 0.000 0.266 513 T C 1.793 176.558 174.700 0.110 0.000 1.040 513 T CA 1.325 63.465 62.100 0.067 0.000 1.141 513 T CB -0.347 68.572 68.868 0.085 0.000 0.868 513 T HN 0.409 nan 8.240 nan 0.000 0.444 514 I N 1.426 122.087 120.570 0.152 0.000 2.394 514 I HA -0.154 4.014 4.170 -0.004 0.000 0.251 514 I C 2.140 178.349 176.117 0.153 0.000 1.136 514 I CA 1.113 62.547 61.300 0.223 0.000 1.425 514 I CB -0.320 37.797 38.000 0.196 0.000 1.079 514 I HN 0.186 nan 8.210 nan 0.000 0.425 515 D N 0.686 121.134 120.400 0.081 0.000 2.123 515 D HA -0.145 4.493 4.640 -0.004 0.000 0.200 515 D C 2.032 178.316 176.300 -0.027 0.000 0.976 515 D CA 0.957 54.980 54.000 0.039 0.000 0.831 515 D CB -0.256 40.564 40.800 0.033 0.000 0.974 515 D HN 0.206 nan 8.370 nan 0.000 0.469 516 L N 0.757 121.933 121.223 -0.077 0.000 2.349 516 L HA -0.081 4.257 4.340 -0.004 0.000 0.220 516 L C 1.686 178.415 176.870 -0.235 0.000 1.130 516 L CA 1.192 55.882 54.840 -0.250 0.000 0.791 516 L CB -0.187 41.729 42.059 -0.239 0.000 0.918 516 L HN -0.005 nan 8.230 nan 0.000 0.444 517 I N -0.920 119.583 120.570 -0.112 0.000 2.899 517 I HA 0.033 4.201 4.170 -0.004 0.000 0.257 517 I C 1.329 177.331 176.117 -0.193 0.000 1.115 517 I CA 0.814 62.023 61.300 -0.152 0.000 1.451 517 I CB -0.292 37.592 38.000 -0.195 0.000 1.251 517 I HN 0.235 nan 8.210 nan 0.000 0.456 518 D N 0.966 121.271 120.400 -0.158 0.000 2.398 518 D HA 0.088 4.726 4.640 -0.004 0.000 0.210 518 D C 0.967 177.270 176.300 0.005 0.000 1.094 518 D CA -0.080 53.867 54.000 -0.088 0.000 0.839 518 D CB -0.329 40.473 40.800 0.005 0.000 0.963 518 D HN 0.115 nan 8.370 nan 0.000 0.506 519 G N 0.308 109.113 108.800 0.008 0.000 2.491 519 G HA2 0.180 4.138 3.960 -0.004 0.000 0.238 519 G HA3 0.180 4.138 3.960 -0.004 0.000 0.238 519 G C 0.553 175.473 174.900 0.033 0.000 1.277 519 G CA -0.497 44.622 45.100 0.030 0.000 0.851 519 G HN 0.076 nan 8.290 nan 0.000 0.573 520 R N -0.465 120.057 120.500 0.036 0.000 2.102 520 R HA 0.174 4.512 4.340 -0.004 0.000 0.208 520 R C 0.665 176.987 176.300 0.036 0.000 1.131 520 R CA 0.490 56.609 56.100 0.033 0.000 1.054 520 R CB 0.223 30.540 30.300 0.029 0.000 0.954 520 R HN 0.494 nan 8.270 nan 0.000 0.465 521 Q N 1.194 121.016 119.800 0.037 0.000 2.394 521 Q HA 0.332 4.670 4.340 -0.004 0.000 0.261 521 Q C -2.493 173.534 176.000 0.046 0.000 1.023 521 Q CA -2.034 53.792 55.803 0.040 0.000 0.720 521 Q CB 1.400 30.155 28.738 0.028 0.000 1.241 521 Q HN 0.033 nan 8.270 nan 0.000 0.483 522 P HA 0.438 nan 4.420 nan 0.000 0.279 522 P C -2.696 174.662 177.300 0.098 0.000 1.252 522 P CA -1.603 61.544 63.100 0.079 0.000 0.811 522 P CB 0.392 32.152 31.700 0.099 0.000 1.035 523 P HA -0.008 nan 4.420 nan 0.000 0.258 523 P C 0.481 177.884 177.300 0.171 0.000 1.187 523 P CA 0.518 63.657 63.100 0.066 0.000 0.767 523 P CB 0.308 31.995 31.700 -0.022 0.000 0.770 524 G N 2.991 111.859 108.800 0.112 0.000 2.494 524 G HA2 0.212 4.170 3.960 -0.004 0.000 0.270 524 G HA3 0.212 4.170 3.960 -0.004 0.000 0.270 524 G C 1.219 176.173 174.900 0.090 0.000 1.423 524 G CA -0.757 44.385 45.100 0.069 0.000 1.055 524 G HN 0.376 nan 8.290 nan 0.000 0.536 525 I N -0.240 120.304 120.570 -0.043 0.000 2.202 525 I HA -0.106 4.062 4.170 -0.004 0.000 0.242 525 I C 2.584 178.735 176.117 0.056 0.000 1.091 525 I CA 0.918 62.227 61.300 0.014 0.000 1.368 525 I CB -0.257 37.726 38.000 -0.028 0.000 1.058 525 I HN 0.240 nan 8.210 nan 0.000 0.410 526 L N 0.562 121.809 121.223 0.040 0.000 2.353 526 L HA -0.149 4.188 4.340 -0.004 0.000 0.220 526 L C 2.700 179.602 176.870 0.052 0.000 1.133 526 L CA 0.788 55.672 54.840 0.074 0.000 0.798 526 L CB -0.773 41.298 42.059 0.020 0.000 0.922 526 L HN 0.260 nan 8.230 nan 0.000 0.445 527 A N 0.691 123.525 122.820 0.024 0.000 1.843 527 A HA -0.056 4.262 4.320 -0.004 0.000 0.213 527 A C 2.199 179.773 177.584 -0.018 0.000 1.202 527 A CA 0.800 52.842 52.037 0.008 0.000 0.607 527 A CB -0.549 18.452 19.000 0.002 0.000 0.847 527 A HN 0.302 nan 8.150 nan 0.000 0.445 528 L N -0.586 120.603 121.223 -0.058 0.000 2.079 528 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 528 L C 2.578 179.421 176.870 -0.044 0.000 1.081 528 L CA 1.247 56.018 54.840 -0.116 0.000 0.752 528 L CB -0.777 41.141 42.059 -0.234 0.000 0.896 528 L HN 0.474 nan 8.230 nan 0.000 0.433 529 L N 0.210 121.437 121.223 0.007 0.000 2.012 529 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 529 L C 1.998 178.887 176.870 0.031 0.000 1.073 529 L CA 1.992 56.862 54.840 0.049 0.000 0.748 529 L CB -0.652 41.487 42.059 0.134 0.000 0.891 529 L HN 0.130 nan 8.230 nan 0.000 0.431 530 D N -0.551 119.869 120.400 0.032 0.000 2.117 530 D HA -0.224 4.414 4.640 -0.004 0.000 0.197 530 D C 2.120 178.435 176.300 0.025 0.000 0.987 530 D CA 1.431 55.450 54.000 0.031 0.000 0.829 530 D CB -0.006 40.817 40.800 0.039 0.000 0.961 530 D HN 0.620 nan 8.370 nan 0.000 0.460 531 E N 0.096 120.304 120.200 0.012 0.000 2.077 531 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 531 E C 1.851 178.477 176.600 0.042 0.000 0.989 531 E CA 0.905 57.310 56.400 0.009 0.000 0.800 531 E CB 0.139 29.823 29.700 -0.028 0.000 0.746 531 E HN 0.161 nan 8.360 nan 0.000 0.452 532 Q N 0.081 119.907 119.800 0.042 0.000 2.167 532 Q HA -0.048 4.289 4.340 -0.004 0.000 0.202 532 Q C 2.257 178.310 176.000 0.087 0.000 0.970 532 Q CA 1.085 56.942 55.803 0.090 0.000 0.855 532 Q CB 0.090 28.859 28.738 0.052 0.000 0.911 532 Q HN 0.211 nan 8.270 nan 0.000 0.438 533 S N 0.557 116.287 115.700 0.049 0.000 2.507 533 S HA -0.073 4.395 4.470 -0.004 0.000 0.235 533 S C 1.874 176.497 174.600 0.039 0.000 0.988 533 S CA 1.050 59.268 58.200 0.030 0.000 0.944 533 S CB 0.021 63.229 63.200 0.014 0.000 0.762 533 S HN 0.376 nan 8.310 nan 0.000 0.526 534 V N -2.082 117.872 119.914 0.066 0.000 3.643 534 V HA 0.433 4.551 4.120 -0.004 0.000 0.280 534 V C 0.314 176.487 176.094 0.132 0.000 1.351 534 V CA -0.501 61.839 62.300 0.067 0.000 1.073 534 V CB -0.813 31.038 31.823 0.046 0.000 0.863 534 V HN 0.420 nan 8.190 nan 0.000 0.436 535 F N 4.230 124.167 119.950 -0.021 0.000 2.421 535 F HA 0.463 4.989 4.527 -0.003 0.000 0.358 535 F C -0.375 175.414 175.800 -0.018 0.000 1.115 535 F CA -2.289 55.698 58.000 -0.020 0.000 1.160 535 F CB 1.645 40.632 39.000 -0.021 0.000 1.123 535 F HN -0.061 nan 8.300 nan 0.000 0.508 536 P HA -0.283 nan 4.420 nan 0.000 0.216 536 P C -0.187 176.763 177.300 -0.583 0.000 1.167 536 P CA 1.638 64.539 63.100 -0.332 0.000 0.914 536 P CB 0.013 31.628 31.700 -0.142 0.000 0.793 537 N N 0.124 118.165 118.700 -1.099 0.000 2.575 537 N HA 0.312 5.050 4.740 -0.004 0.000 0.275 537 N C 0.169 175.201 175.510 -0.797 0.000 1.202 537 N CA -0.061 52.529 53.050 -0.767 0.000 0.945 537 N CB 0.402 38.602 38.487 -0.479 0.000 1.247 537 N HN 0.167 nan 8.380 nan 0.000 0.510 538 A N 0.858 123.250 122.820 -0.713 0.000 2.304 538 A HA 0.626 4.944 4.320 -0.004 0.000 0.301 538 A C 0.678 178.185 177.584 -0.128 0.000 1.132 538 A CA -0.255 51.626 52.037 -0.260 0.000 0.819 538 A CB 0.725 19.688 19.000 -0.063 0.000 1.094 538 A HN 0.269 nan 8.150 nan 0.000 0.492 539 T N -1.777 112.750 114.554 -0.045 0.000 2.865 539 T HA 0.436 4.784 4.350 -0.004 0.000 0.294 539 T C -0.066 174.625 174.700 -0.016 0.000 1.119 539 T CA -0.487 61.592 62.100 -0.034 0.000 1.007 539 T CB 1.210 70.060 68.868 -0.031 0.000 1.225 539 T HN 0.359 nan 8.240 nan 0.000 0.515 540 D N 0.455 120.845 120.400 -0.017 0.000 2.149 540 D HA -0.121 4.517 4.640 -0.004 0.000 0.198 540 D C 1.779 178.056 176.300 -0.038 0.000 0.990 540 D CA 1.494 55.478 54.000 -0.027 0.000 0.839 540 D CB -0.294 40.492 40.800 -0.022 0.000 0.948 540 D HN 0.686 nan 8.370 nan 0.000 0.460 541 N N 0.272 118.960 118.700 -0.020 0.000 2.084 541 N HA -0.157 4.581 4.740 -0.004 0.000 0.190 541 N C 1.691 177.197 175.510 -0.006 0.000 1.030 541 N CA 2.660 55.704 53.050 -0.010 0.000 0.849 541 N CB -0.276 38.213 38.487 0.003 0.000 1.012 541 N HN 0.161 nan 8.380 nan 0.000 0.423 542 T N -1.295 113.264 114.554 0.008 0.000 2.803 542 T HA -0.169 4.179 4.350 -0.004 0.000 0.269 542 T C 1.863 176.565 174.700 0.003 0.000 1.052 542 T CA 1.225 63.343 62.100 0.030 0.000 1.136 542 T CB -0.517 68.400 68.868 0.082 0.000 0.864 542 T HN 0.236 nan 8.240 nan 0.000 0.467 543 L N 0.768 121.976 121.223 -0.025 0.000 2.023 543 L HA 0.328 4.666 4.340 -0.004 0.000 0.205 543 L C 2.342 179.126 176.870 -0.143 0.000 1.073 543 L CA 1.282 56.083 54.840 -0.067 0.000 0.745 543 L CB -0.738 41.285 42.059 -0.059 0.000 0.900 543 L HN 0.347 nan 8.230 nan 0.000 0.435 544 I N -0.968 119.498 120.570 -0.172 0.000 2.315 544 I HA -0.287 3.881 4.170 -0.004 0.000 0.248 544 I C 1.934 177.855 176.117 -0.327 0.000 1.117 544 I CA 1.663 62.779 61.300 -0.307 0.000 1.404 544 I CB -0.175 37.670 38.000 -0.259 0.000 1.071 544 I HN 0.354 nan 8.210 nan 0.000 0.419 545 T N 0.599 115.091 114.554 -0.102 0.000 2.788 545 T HA -0.236 4.112 4.350 -0.004 0.000 0.268 545 T C 1.822 176.524 174.700 0.003 0.000 1.044 545 T CA 1.684 63.800 62.100 0.026 0.000 1.139 545 T CB -0.141 68.752 68.868 0.043 0.000 0.867 545 T HN 0.319 nan 8.240 nan 0.000 0.454 546 K N 0.719 121.089 120.400 -0.051 0.000 2.025 546 K HA 0.077 4.395 4.320 -0.004 0.000 0.207 546 K C 2.159 178.697 176.600 -0.103 0.000 1.049 546 K CA 0.833 57.096 56.287 -0.041 0.000 0.933 546 K CB -0.281 32.173 32.500 -0.077 0.000 0.714 546 K HN 0.239 nan 8.250 nan 0.000 0.438 547 L N 0.286 121.387 121.223 -0.202 0.000 1.989 547 L HA -0.267 4.071 4.340 -0.004 0.000 0.211 547 L C 2.587 179.335 176.870 -0.204 0.000 1.071 547 L CA 1.390 56.072 54.840 -0.262 0.000 0.749 547 L CB -0.937 40.930 42.059 -0.320 0.000 0.890 547 L HN 0.373 nan 8.230 nan 0.000 0.431 548 H N -0.679 118.381 119.070 -0.016 0.000 2.289 548 H HA -0.193 4.360 4.556 -0.004 0.000 0.296 548 H C 2.641 177.922 175.328 -0.079 0.000 1.091 548 H CA 1.752 57.842 56.048 0.069 0.000 1.274 548 H CB -0.582 29.238 29.762 0.097 0.000 1.364 548 H HN 0.237 nan 8.280 nan 0.000 0.490 549 S N -0.221 115.503 115.700 0.040 0.000 2.372 549 S HA -0.226 4.242 4.470 -0.004 0.000 0.227 549 S C 2.000 176.438 174.600 -0.271 0.000 1.044 549 S CA 1.449 59.598 58.200 -0.085 0.000 1.050 549 S CB -0.246 62.914 63.200 -0.067 0.000 0.901 549 S HN 0.569 nan 8.310 nan 0.000 0.447 550 H N -1.849 116.903 119.070 -0.529 0.000 2.436 550 H HA 0.049 4.603 4.556 -0.003 0.000 0.294 550 H C 1.151 175.930 175.328 -0.914 0.000 1.048 550 H CA 1.496 57.013 56.048 -0.885 0.000 1.353 550 H CB 0.060 28.907 29.762 -1.526 0.000 1.414 550 H HN 0.524 nan 8.280 nan 0.000 0.536 551 F N -0.485 119.306 119.950 -0.265 0.000 2.778 551 F HA 0.167 4.692 4.527 -0.003 0.000 0.314 551 F C 1.277 177.004 175.800 -0.122 0.000 1.073 551 F CA -0.361 57.398 58.000 -0.401 0.000 1.218 551 F CB -0.065 38.301 39.000 -1.058 0.000 1.037 551 F HN -0.226 nan 8.300 nan 0.000 0.594 552 S N 2.240 118.046 115.700 0.177 0.000 2.544 552 S HA 0.078 4.546 4.470 -0.004 0.000 0.290 552 S C 0.929 175.636 174.600 0.179 0.000 1.276 552 S CA -0.003 58.404 58.200 0.344 0.000 1.075 552 S CB -0.198 63.144 63.200 0.237 0.000 0.849 552 S HN 0.408 nan 8.310 nan 0.000 0.494 553 K N 2.281 122.794 120.400 0.189 0.000 3.274 553 K HA -0.214 4.103 4.320 -0.004 0.000 0.300 553 K C 0.527 177.185 176.600 0.096 0.000 1.230 553 K CA 1.619 57.974 56.287 0.113 0.000 0.884 553 K CB -1.428 31.110 32.500 0.064 0.000 1.242 553 K HN 0.681 nan 8.250 nan 0.000 0.467 554 K N -0.186 120.291 120.400 0.129 0.000 2.412 554 K HA 0.080 4.398 4.320 -0.004 0.000 0.201 554 K C 0.561 177.246 176.600 0.142 0.000 1.275 554 K CA -0.242 56.108 56.287 0.105 0.000 0.910 554 K CB 0.289 32.833 32.500 0.074 0.000 1.346 554 K HN 0.073 nan 8.250 nan 0.000 0.490 555 N N 0.777 119.600 118.700 0.206 0.000 2.438 555 N HA 0.168 4.906 4.740 -0.004 0.000 0.282 555 N C 0.197 175.818 175.510 0.185 0.000 1.037 555 N CA 0.124 53.285 53.050 0.185 0.000 0.942 555 N CB 1.882 40.468 38.487 0.164 0.000 1.136 555 N HN 0.144 nan 8.380 nan 0.000 0.481 556 A N 4.241 127.138 122.820 0.128 0.000 2.015 556 A HA -0.065 4.253 4.320 -0.004 0.000 0.219 556 A C 1.597 179.250 177.584 0.115 0.000 1.163 556 A CA 1.132 53.236 52.037 0.111 0.000 0.646 556 A CB -0.018 19.031 19.000 0.082 0.000 0.806 556 A HN 0.622 nan 8.150 nan 0.000 0.448 557 K N -1.706 118.764 120.400 0.115 0.000 2.444 557 K HA 0.141 4.459 4.320 -0.004 0.000 0.193 557 K C -0.334 176.363 176.600 0.161 0.000 1.024 557 K CA 0.044 56.392 56.287 0.103 0.000 1.077 557 K CB -0.213 32.324 32.500 0.062 0.000 0.833 557 K HN 0.602 nan 8.250 nan 0.000 0.517 558 Y N 0.985 121.326 120.300 0.068 0.000 2.457 558 Y HA 0.341 4.889 4.550 -0.003 0.000 0.333 558 Y C -0.796 175.197 175.900 0.155 0.000 1.119 558 Y CA -1.095 57.082 58.100 0.128 0.000 1.143 558 Y CB 1.565 40.098 38.460 0.122 0.000 1.230 558 Y HN -0.018 nan 8.280 nan 0.000 0.469 559 E N 3.429 123.400 120.200 -0.382 0.000 2.321 559 E HA 0.194 4.542 4.350 -0.004 0.000 0.281 559 E C -1.993 174.438 176.600 -0.282 0.000 0.910 559 E CA -0.755 55.537 56.400 -0.180 0.000 0.770 559 E CB 1.355 31.015 29.700 -0.068 0.000 1.225 559 E HN 0.707 nan 8.360 nan 0.000 0.417 560 E N 6.187 126.352 120.200 -0.057 0.000 2.115 560 E HA 0.340 4.688 4.350 -0.004 0.000 0.282 560 E C -2.075 174.407 176.600 -0.196 0.000 0.987 560 E CA -2.117 54.223 56.400 -0.100 0.000 0.797 560 E CB 0.867 30.440 29.700 -0.212 0.000 1.086 560 E HN 0.291 nan 8.360 nan 0.000 0.397 561 P HA 0.065 nan 4.420 nan 0.000 0.272 561 P C -0.305 176.697 177.300 -0.497 0.000 1.230 561 P CA -0.181 62.568 63.100 -0.586 0.000 0.788 561 P CB 1.104 32.118 31.700 -1.143 0.000 0.949 562 R N 0.452 120.706 120.500 -0.410 0.000 2.290 562 R HA 0.127 4.464 4.340 -0.004 0.000 0.197 562 R C 1.358 177.604 176.300 -0.091 0.000 0.913 562 R CA 0.640 56.643 56.100 -0.161 0.000 1.040 562 R CB -0.228 30.068 30.300 -0.006 0.000 0.992 562 R HN 0.539 nan 8.270 nan 0.000 0.500 563 F N -1.844 118.106 119.950 -0.000 0.000 2.695 563 F HA 0.436 4.961 4.527 -0.003 0.000 0.303 563 F C 0.252 176.058 175.800 0.010 0.000 1.091 563 F CA -0.685 57.316 58.000 0.003 0.000 1.300 563 F CB 0.396 39.395 39.000 -0.000 0.000 1.071 563 F HN -0.277 nan 8.300 nan 0.000 0.578 564 S N 0.102 115.667 115.700 -0.224 0.000 2.570 564 S HA 0.470 4.938 4.470 -0.004 0.000 0.270 564 S C -0.403 174.156 174.600 -0.069 0.000 1.149 564 S CA -0.812 57.342 58.200 -0.077 0.000 0.837 564 S CB 1.611 64.784 63.200 -0.046 0.000 1.124 564 S HN 0.270 nan 8.310 nan 0.000 0.465 565 K N 1.263 121.670 120.400 0.012 0.000 2.506 565 K HA 0.199 4.517 4.320 -0.004 0.000 0.204 565 K C 0.539 177.189 176.600 0.084 0.000 1.045 565 K CA 0.349 56.673 56.287 0.061 0.000 1.074 565 K CB 0.819 33.346 32.500 0.044 0.000 0.842 565 K HN 0.694 nan 8.250 nan 0.000 0.514 566 T N -3.103 111.487 114.554 0.059 0.000 3.130 566 T HA 0.210 4.558 4.350 -0.004 0.000 0.288 566 T C -0.038 174.671 174.700 0.015 0.000 0.936 566 T CA -0.429 61.687 62.100 0.027 0.000 0.897 566 T CB 0.336 69.212 68.868 0.014 0.000 1.178 566 T HN -0.074 nan 8.240 nan 0.000 0.543 567 E N 1.185 121.407 120.200 0.038 0.000 2.238 567 E HA 0.626 4.974 4.350 -0.004 0.000 0.267 567 E C -1.423 175.223 176.600 0.077 0.000 0.887 567 E CA -1.189 55.209 56.400 -0.002 0.000 0.769 567 E CB 2.032 31.724 29.700 -0.014 0.000 1.187 567 E HN 0.517 nan 8.360 nan 0.000 0.416 568 F N -0.950 118.998 119.950 -0.002 0.000 2.551 568 F HA 0.775 5.300 4.527 -0.003 0.000 0.316 568 F C -0.106 175.671 175.800 -0.039 0.000 1.089 568 F CA -1.022 56.945 58.000 -0.056 0.000 0.915 568 F CB 1.369 40.350 39.000 -0.031 0.000 1.186 568 F HN 0.390 nan 8.300 nan 0.000 0.456 569 G N 2.013 110.762 108.800 -0.085 0.000 2.388 569 G HA2 0.596 4.554 3.960 -0.004 0.000 0.330 569 G HA3 0.596 4.554 3.960 -0.004 0.000 0.330 569 G C -1.792 173.147 174.900 0.066 0.000 1.142 569 G CA -0.986 44.089 45.100 -0.043 0.000 0.908 569 G HN 0.698 nan 8.290 nan 0.000 0.473 570 V N 1.161 121.201 119.914 0.211 0.000 2.555 570 V HA 0.449 4.567 4.120 -0.004 0.000 0.302 570 V C 0.132 176.286 176.094 0.101 0.000 1.038 570 V CA -0.646 61.785 62.300 0.219 0.000 0.887 570 V CB 2.154 34.208 31.823 0.384 0.000 0.991 570 V HN 0.758 nan 8.190 nan 0.000 0.434 571 T N 4.791 119.363 114.554 0.030 0.000 2.747 571 T HA 0.392 4.740 4.350 -0.004 0.000 0.301 571 T C -0.177 174.519 174.700 -0.007 0.000 0.952 571 T CA -0.177 61.950 62.100 0.045 0.000 0.983 571 T CB -0.394 68.510 68.868 0.059 0.000 0.930 571 T HN 0.552 nan 8.240 nan 0.000 0.494 572 H N 1.902 121.097 119.070 0.210 0.000 2.517 572 H HA 0.129 4.683 4.556 -0.003 0.000 0.346 572 H C 1.008 176.391 175.328 0.092 0.000 1.222 572 H CA -0.611 55.588 56.048 0.253 0.000 1.314 572 H CB 0.906 30.915 29.762 0.411 0.000 1.609 572 H HN 0.734 nan 8.280 nan 0.000 0.571 573 Y N -0.527 119.861 120.300 0.146 0.000 2.403 573 Y HA 0.046 4.593 4.550 -0.004 0.000 0.291 573 Y C 1.670 177.496 175.900 -0.123 0.000 1.143 573 Y CA 0.837 58.943 58.100 0.010 0.000 1.257 573 Y CB -0.452 38.015 38.460 0.012 0.000 0.984 573 Y HN 0.441 nan 8.280 nan 0.000 0.550 574 A N 0.228 122.300 122.820 -1.247 0.000 2.308 574 A HA 0.633 4.950 4.320 -0.004 0.000 0.217 574 A C 1.130 178.311 177.584 -0.671 0.000 1.216 574 A CA 0.465 51.709 52.037 -1.321 0.000 0.864 574 A CB -0.783 16.717 19.000 -2.499 0.000 0.902 574 A HN 0.954 nan 8.150 nan 0.000 0.499 575 G N -0.843 107.787 108.800 -0.285 0.000 2.362 575 G HA2 0.213 4.171 3.960 -0.004 0.000 0.656 575 G HA3 0.213 4.171 3.960 -0.004 0.000 0.656 575 G C -0.621 174.371 174.900 0.155 0.000 1.376 575 G CA -0.327 44.749 45.100 -0.041 0.000 0.971 575 G HN 0.730 nan 8.290 nan 0.000 0.636 576 Q N -0.567 119.298 119.800 0.109 0.000 2.352 576 Q HA 0.557 4.894 4.340 -0.004 0.000 0.260 576 Q C -0.610 175.457 176.000 0.111 0.000 0.976 576 Q CA -0.364 55.516 55.803 0.128 0.000 0.881 576 Q CB 1.202 29.980 28.738 0.066 0.000 1.235 576 Q HN 0.815 nan 8.270 nan 0.000 0.419 577 V N 5.333 125.303 119.914 0.095 0.000 2.525 577 V HA 0.316 4.433 4.120 -0.004 0.000 0.299 577 V C -0.361 175.463 176.094 -0.450 0.000 1.034 577 V CA -0.818 61.361 62.300 -0.201 0.000 0.863 577 V CB 1.792 33.402 31.823 -0.354 0.000 0.999 577 V HN 0.921 nan 8.190 nan 0.000 0.423 578 M N 4.974 124.334 119.600 -0.400 0.000 2.120 578 M HA 0.460 4.938 4.480 -0.004 0.000 0.354 578 M C -1.112 174.894 176.300 -0.489 0.000 1.287 578 M CA -0.089 55.016 55.300 -0.325 0.000 1.103 578 M CB 0.670 33.222 32.600 -0.079 0.000 1.623 578 M HN 0.558 nan 8.290 nan 0.000 0.471 579 Y N 1.135 121.206 120.300 -0.382 0.000 2.341 579 Y HA 0.336 4.883 4.550 -0.004 0.000 0.337 579 Y C 0.420 176.126 175.900 -0.324 0.000 1.014 579 Y CA -0.934 56.952 58.100 -0.357 0.000 1.111 579 Y CB 1.053 39.163 38.460 -0.584 0.000 1.194 579 Y HN 0.512 nan 8.280 nan 0.000 0.462 580 E N 2.547 122.801 120.200 0.091 0.000 2.229 580 E HA 0.189 4.536 4.350 -0.004 0.000 0.283 580 E C -0.196 176.406 176.600 0.003 0.000 1.030 580 E CA -0.078 56.353 56.400 0.052 0.000 0.836 580 E CB 0.967 30.736 29.700 0.115 0.000 1.068 580 E HN 0.679 nan 8.360 nan 0.000 0.401 581 I N 3.185 123.605 120.570 -0.249 0.000 3.428 581 I HA 0.017 4.185 4.170 -0.004 0.000 0.286 581 I C 0.804 176.744 176.117 -0.295 0.000 1.287 581 I CA 0.329 61.196 61.300 -0.722 0.000 1.396 581 I CB -0.207 37.495 38.000 -0.496 0.000 1.062 581 I HN 0.647 nan 8.210 nan 0.000 0.471 582 Q N 1.303 121.099 119.800 -0.007 0.000 2.286 582 Q HA -0.116 4.221 4.340 -0.004 0.000 0.290 582 Q C 0.129 176.259 176.000 0.217 0.000 1.049 582 Q CA 1.025 56.877 55.803 0.081 0.000 0.923 582 Q CB 0.232 29.006 28.738 0.060 0.000 1.183 582 Q HN 0.413 nan 8.270 nan 0.000 0.383 583 D N 2.389 122.882 120.400 0.155 0.000 2.911 583 D HA -0.235 4.403 4.640 -0.004 0.000 0.199 583 D C 0.106 176.532 176.300 0.210 0.000 1.041 583 D CA 1.119 55.208 54.000 0.148 0.000 1.013 583 D CB -1.091 39.772 40.800 0.105 0.000 1.093 583 D HN 0.696 nan 8.370 nan 0.000 0.431 584 W N 1.485 122.752 121.300 -0.055 0.000 2.325 584 W HA -0.050 4.608 4.660 -0.003 0.000 0.299 584 W C 2.562 178.936 176.519 -0.241 0.000 1.215 584 W CA 0.901 58.147 57.345 -0.166 0.000 1.244 584 W CB -0.915 28.481 29.460 -0.108 0.000 1.140 584 W HN 0.205 nan 8.180 nan 0.000 0.523 585 L N -0.267 121.009 121.223 0.089 0.000 1.961 585 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 585 L C 2.481 179.328 176.870 -0.039 0.000 1.072 585 L CA 1.463 56.303 54.840 0.001 0.000 0.749 585 L CB -1.113 40.951 42.059 0.009 0.000 0.889 585 L HN -0.102 nan 8.230 nan 0.000 0.432 586 E N 0.314 120.505 120.200 -0.016 0.000 2.265 586 E HA -0.203 4.145 4.350 -0.004 0.000 0.196 586 E C 2.062 178.639 176.600 -0.037 0.000 0.996 586 E CA 0.990 57.379 56.400 -0.018 0.000 0.832 586 E CB -0.085 29.613 29.700 -0.005 0.000 0.756 586 E HN 0.453 nan 8.360 nan 0.000 0.491 587 K N 0.563 120.919 120.400 -0.073 0.000 2.062 587 K HA -0.085 4.233 4.320 -0.004 0.000 0.205 587 K C 1.976 178.479 176.600 -0.163 0.000 1.051 587 K CA 0.985 57.211 56.287 -0.101 0.000 0.941 587 K CB -0.023 32.392 32.500 -0.141 0.000 0.719 587 K HN -0.057 nan 8.250 nan 0.000 0.440 588 N N 1.081 119.595 118.700 -0.310 0.000 2.331 588 N HA -0.092 4.646 4.740 -0.004 0.000 0.180 588 N C 1.208 176.675 175.510 -0.071 0.000 1.019 588 N CA 1.256 54.133 53.050 -0.287 0.000 0.881 588 N CB 0.261 38.501 38.487 -0.413 0.000 0.972 588 N HN 0.050 nan 8.380 nan 0.000 0.435 589 K N -0.365 120.008 120.400 -0.044 0.000 2.167 589 K HA -0.035 4.283 4.320 -0.004 0.000 0.203 589 K C -0.203 176.419 176.600 0.036 0.000 1.052 589 K CA 0.671 56.968 56.287 0.017 0.000 0.956 589 K CB 0.113 32.624 32.500 0.018 0.000 0.735 589 K HN 0.071 nan 8.250 nan 0.000 0.451 590 D N 0.767 121.174 120.400 0.012 0.000 2.746 590 D HA -0.094 4.543 4.640 -0.004 0.000 0.241 590 D C -2.465 173.842 176.300 0.012 0.000 1.140 590 D CA 0.106 54.114 54.000 0.012 0.000 0.707 590 D CB -0.178 40.630 40.800 0.015 0.000 1.034 590 D HN 0.194 nan 8.370 nan 0.000 0.423 591 P HA 0.444 nan 4.420 nan 0.000 0.274 591 P C -0.759 176.544 177.300 0.006 0.000 1.231 591 P CA -0.645 62.470 63.100 0.024 0.000 0.790 591 P CB 1.362 33.078 31.700 0.028 0.000 0.951 592 L N 1.515 122.742 121.223 0.006 0.000 2.641 592 L HA 0.212 4.550 4.340 -0.004 0.000 0.261 592 L C -0.726 176.155 176.870 0.018 0.000 0.926 592 L CA -0.435 54.406 54.840 0.002 0.000 0.917 592 L CB 1.907 43.952 42.059 -0.023 0.000 1.361 592 L HN 0.240 nan 8.230 nan 0.000 0.417 593 Q N 3.415 123.231 119.800 0.026 0.000 2.274 593 Q HA 0.065 4.403 4.340 -0.004 0.000 0.280 593 Q C 0.623 176.650 176.000 0.045 0.000 1.047 593 Q CA 0.405 56.229 55.803 0.035 0.000 0.907 593 Q CB 1.091 29.848 28.738 0.032 0.000 1.171 593 Q HN 0.738 nan 8.270 nan 0.000 0.381 594 Q N 1.716 121.546 119.800 0.049 0.000 2.181 594 Q HA -0.190 4.148 4.340 -0.004 0.000 0.205 594 Q C 0.718 176.752 176.000 0.055 0.000 0.980 594 Q CA 1.215 57.050 55.803 0.054 0.000 0.862 594 Q CB 0.330 29.102 28.738 0.057 0.000 0.905 594 Q HN 0.570 nan 8.270 nan 0.000 0.429 595 D N 0.257 120.686 120.400 0.048 0.000 2.178 595 D HA -0.133 4.504 4.640 -0.004 0.000 0.201 595 D C 1.827 178.162 176.300 0.058 0.000 0.980 595 D CA 0.878 54.905 54.000 0.044 0.000 0.842 595 D CB 0.007 40.830 40.800 0.038 0.000 0.948 595 D HN 0.271 nan 8.370 nan 0.000 0.472 596 L N 0.602 121.869 121.223 0.073 0.000 2.044 596 L HA -0.087 4.251 4.340 -0.004 0.000 0.205 596 L C 2.375 179.315 176.870 0.117 0.000 1.075 596 L CA 0.948 55.851 54.840 0.105 0.000 0.747 596 L CB -0.318 41.782 42.059 0.067 0.000 0.903 596 L HN -0.073 nan 8.230 nan 0.000 0.435 597 E N 0.167 120.442 120.200 0.125 0.000 2.153 597 E HA -0.202 4.146 4.350 -0.004 0.000 0.194 597 E C 2.266 178.937 176.600 0.119 0.000 0.988 597 E CA 0.932 57.462 56.400 0.217 0.000 0.811 597 E CB -0.020 29.796 29.700 0.192 0.000 0.746 597 E HN 0.465 nan 8.360 nan 0.000 0.466 598 L N -0.084 121.180 121.223 0.069 0.000 2.395 598 L HA -0.089 4.249 4.340 -0.004 0.000 0.218 598 L C 2.480 179.342 176.870 -0.014 0.000 1.130 598 L CA 0.151 55.009 54.840 0.029 0.000 0.826 598 L CB -0.037 42.038 42.059 0.027 0.000 0.941 598 L HN 0.327 nan 8.230 nan 0.000 0.451 599 C N -0.966 118.331 119.300 -0.007 0.000 2.512 599 C HA 0.002 4.460 4.460 -0.004 0.000 0.276 599 C C 2.461 177.287 174.990 -0.274 0.000 1.368 599 C CA -0.070 58.898 59.018 -0.084 0.000 1.755 599 C CB -0.563 27.172 27.740 -0.008 0.000 2.008 599 C HN 0.435 nan 8.230 nan 0.000 0.511 600 F N 1.420 121.053 119.950 -0.529 0.000 2.473 600 F HA 0.215 4.740 4.527 -0.004 0.000 0.294 600 F C 2.314 177.781 175.800 -0.555 0.000 1.103 600 F CA 0.915 58.410 58.000 -0.841 0.000 1.442 600 F CB -0.338 37.432 39.000 -2.050 0.000 1.097 600 F HN 0.124 nan 8.300 nan 0.000 0.547 601 K N -0.233 120.058 120.400 -0.181 0.000 2.211 601 K HA -0.161 4.157 4.320 -0.004 0.000 0.204 601 K C 0.632 177.185 176.600 -0.079 0.000 1.047 601 K CA 1.265 57.534 56.287 -0.031 0.000 0.935 601 K CB -0.199 32.317 32.500 0.027 0.000 0.728 601 K HN 0.088 nan 8.250 nan 0.000 0.452 602 D N 1.269 121.587 120.400 -0.137 0.000 2.344 602 D HA -0.020 4.618 4.640 -0.004 0.000 0.242 602 D C -0.087 176.110 176.300 -0.173 0.000 1.159 602 D CA 0.257 54.177 54.000 -0.132 0.000 0.859 602 D CB 0.063 40.785 40.800 -0.128 0.000 0.925 602 D HN 0.012 nan 8.370 nan 0.000 0.510 603 S N -0.443 115.142 115.700 -0.193 0.000 2.545 603 S HA 0.139 4.607 4.470 -0.004 0.000 0.275 603 S C 1.591 176.133 174.600 -0.096 0.000 1.299 603 S CA -0.406 57.681 58.200 -0.188 0.000 1.048 603 S CB 1.320 64.401 63.200 -0.199 0.000 0.938 603 S HN 0.124 nan 8.310 nan 0.000 0.496 604 S N 2.833 118.487 115.700 -0.077 0.000 2.406 604 S HA -0.052 4.416 4.470 -0.004 0.000 0.228 604 S C 0.462 175.048 174.600 -0.023 0.000 1.020 604 S CA 0.523 58.698 58.200 -0.042 0.000 0.965 604 S CB -0.734 62.446 63.200 -0.032 0.000 0.798 604 S HN 0.885 nan 8.310 nan 0.000 0.488 605 D N 1.583 121.976 120.400 -0.013 0.000 2.401 605 D HA 0.212 4.850 4.640 -0.004 0.000 0.254 605 D C 0.554 176.842 176.300 -0.020 0.000 1.192 605 D CA -0.054 53.947 54.000 0.001 0.000 0.885 605 D CB 0.349 41.172 40.800 0.039 0.000 1.147 605 D HN 0.155 nan 8.370 nan 0.000 0.478 606 N N 2.209 120.894 118.700 -0.026 0.000 2.443 606 N HA -0.109 4.629 4.740 -0.004 0.000 0.184 606 N C 1.239 176.690 175.510 -0.099 0.000 1.037 606 N CA 0.371 53.396 53.050 -0.041 0.000 0.896 606 N CB 0.290 38.765 38.487 -0.019 0.000 0.959 606 N HN 0.250 nan 8.380 nan 0.000 0.442 607 V N -0.598 119.228 119.914 -0.147 0.000 2.374 607 V HA -0.068 4.050 4.120 -0.004 0.000 0.241 607 V C 2.116 178.022 176.094 -0.314 0.000 1.034 607 V CA 0.840 62.922 62.300 -0.363 0.000 1.037 607 V CB -0.312 31.264 31.823 -0.411 0.000 0.682 607 V HN 0.070 nan 8.190 nan 0.000 0.463 608 V N 0.100 119.956 119.914 -0.097 0.000 2.255 608 V HA -0.317 3.801 4.120 -0.004 0.000 0.247 608 V C 2.627 178.789 176.094 0.112 0.000 1.051 608 V CA 2.792 65.134 62.300 0.070 0.000 1.018 608 V CB -1.168 30.762 31.823 0.178 0.000 0.641 608 V HN 0.600 nan 8.190 nan 0.000 0.445 609 T N -0.488 114.087 114.554 0.034 0.000 2.649 609 T HA -0.347 4.001 4.350 -0.004 0.000 0.268 609 T C 1.996 176.732 174.700 0.060 0.000 1.036 609 T CA 2.296 64.423 62.100 0.045 0.000 1.157 609 T CB -0.319 68.546 68.868 -0.006 0.000 0.861 609 T HN 0.337 nan 8.240 nan 0.000 0.445 610 K N 0.940 121.315 120.400 -0.041 0.000 2.063 610 K HA 0.022 4.340 4.320 -0.004 0.000 0.208 610 K C 2.084 178.639 176.600 -0.074 0.000 1.048 610 K CA 1.162 57.403 56.287 -0.077 0.000 0.928 610 K CB -0.643 31.746 32.500 -0.185 0.000 0.713 610 K HN 0.347 nan 8.250 nan 0.000 0.442 611 L N -0.746 120.414 121.223 -0.104 0.000 2.079 611 L HA -0.159 4.179 4.340 -0.004 0.000 0.210 611 L C 1.669 178.384 176.870 -0.259 0.000 1.081 611 L CA 1.245 55.975 54.840 -0.183 0.000 0.752 611 L CB -0.414 41.524 42.059 -0.202 0.000 0.896 611 L HN 0.128 nan 8.230 nan 0.000 0.433 612 F N -1.235 118.676 119.950 -0.065 0.000 2.749 612 F HA 0.092 4.617 4.527 -0.004 0.000 0.300 612 F C 2.145 177.924 175.800 -0.034 0.000 1.103 612 F CA 0.174 58.149 58.000 -0.042 0.000 1.342 612 F CB -0.181 38.820 39.000 0.002 0.000 1.098 612 F HN 0.059 nan 8.300 nan 0.000 0.586 613 N N -0.888 117.876 118.700 0.108 0.000 2.463 613 N HA -0.061 4.676 4.740 -0.004 0.000 0.183 613 N C 0.118 175.638 175.510 0.017 0.000 1.064 613 N CA 0.300 53.384 53.050 0.057 0.000 0.879 613 N CB 0.220 38.737 38.487 0.049 0.000 1.148 613 N HN 0.103 nan 8.380 nan 0.000 0.451 614 D N 2.434 122.834 120.400 0.000 0.000 2.382 614 D HA 0.037 4.674 4.640 -0.004 0.000 0.259 614 D C -1.675 174.615 176.300 -0.017 0.000 1.224 614 D CA -1.496 52.502 54.000 -0.003 0.000 0.894 614 D CB 1.840 42.643 40.800 0.004 0.000 1.127 614 D HN 0.031 nan 8.370 nan 0.000 0.487 615 P HA -0.132 nan 4.420 nan 0.000 0.216 615 P C 0.276 177.562 177.300 -0.023 0.000 1.153 615 P CA 1.391 64.481 63.100 -0.015 0.000 0.858 615 P CB 0.154 31.851 31.700 -0.004 0.000 0.789 616 N N -1.514 117.175 118.700 -0.017 0.000 2.515 616 N HA 0.019 4.757 4.740 -0.004 0.000 0.191 616 N C 1.018 176.512 175.510 -0.026 0.000 1.182 616 N CA 0.313 53.352 53.050 -0.019 0.000 0.879 616 N CB -0.056 38.423 38.487 -0.013 0.000 0.984 616 N HN 0.175 nan 8.380 nan 0.000 0.453 617 I N -1.036 119.510 120.570 -0.040 0.000 3.812 617 I HA 0.216 4.384 4.170 -0.004 0.000 0.292 617 I C 1.641 177.684 176.117 -0.124 0.000 1.206 617 I CA 0.492 61.753 61.300 -0.065 0.000 1.370 617 I CB -0.548 37.419 38.000 -0.054 0.000 1.328 617 I HN 0.032 nan 8.210 nan 0.000 0.453 618 A N 0.371 123.117 122.820 -0.123 0.000 2.140 618 A HA 0.265 4.583 4.320 -0.004 0.000 0.209 618 A C 1.468 178.967 177.584 -0.140 0.000 1.181 618 A CA 0.154 52.089 52.037 -0.170 0.000 0.824 618 A CB -0.023 18.898 19.000 -0.131 0.000 0.879 618 A HN 0.266 nan 8.150 nan 0.000 0.480 619 S N -0.533 115.108 115.700 -0.098 0.000 2.641 619 S HA 0.564 5.031 4.470 -0.004 0.000 0.261 619 S C 0.212 174.744 174.600 -0.114 0.000 1.257 619 S CA -0.288 57.857 58.200 -0.091 0.000 0.983 619 S CB 0.587 63.762 63.200 -0.041 0.000 0.990 619 S HN 0.536 nan 8.310 nan 0.000 0.572 620 R N -0.268 120.169 120.500 -0.104 0.000 2.560 620 R HA 0.451 4.789 4.340 -0.004 0.000 0.267 620 R C -0.987 175.339 176.300 0.042 0.000 1.150 620 R CA -0.388 55.661 56.100 -0.084 0.000 0.997 620 R CB 0.706 30.860 30.300 -0.243 0.000 1.250 620 R HN 0.787 nan 8.270 nan 0.000 0.433 621 A N 3.423 126.290 122.820 0.079 0.000 2.547 621 A HA 0.105 4.423 4.320 -0.004 0.000 0.233 621 A C -0.436 177.279 177.584 0.219 0.000 1.067 621 A CA 0.491 52.600 52.037 0.119 0.000 0.763 621 A CB 0.335 19.388 19.000 0.087 0.000 1.007 621 A HN 0.648 nan 8.150 nan 0.000 0.506 622 K N 1.063 121.568 120.400 0.176 0.000 2.358 622 K HA 0.213 4.530 4.320 -0.004 0.000 0.260 622 K C -0.616 176.019 176.600 0.058 0.000 0.956 622 K CA -0.575 55.799 56.287 0.146 0.000 0.834 622 K CB 1.090 33.651 32.500 0.103 0.000 1.102 622 K HN 0.628 nan 8.250 nan 0.000 0.431 623 K N 3.449 123.868 120.400 0.031 0.000 2.265 623 K HA 0.117 4.435 4.320 -0.004 0.000 0.242 623 K C 0.378 176.967 176.600 -0.018 0.000 1.137 623 K CA 0.580 56.877 56.287 0.017 0.000 1.082 623 K CB 0.055 32.572 32.500 0.030 0.000 1.731 623 K HN 0.957 nan 8.250 nan 0.000 0.392 624 G N 2.750 111.539 108.800 -0.019 0.000 2.950 624 G HA2 -0.432 3.526 3.960 -0.004 0.000 0.299 624 G HA3 -0.432 3.526 3.960 -0.004 0.000 0.299 624 G C 0.721 175.583 174.900 -0.064 0.000 1.310 624 G CA 0.337 45.419 45.100 -0.031 0.000 0.994 624 G HN 0.613 nan 8.290 nan 0.000 0.575 625 A N 0.705 123.478 122.820 -0.079 0.000 2.238 625 A HA 0.472 4.790 4.320 -0.004 0.000 0.210 625 A C 1.023 178.481 177.584 -0.210 0.000 1.179 625 A CA 1.421 53.390 52.037 -0.115 0.000 0.827 625 A CB -0.157 18.797 19.000 -0.077 0.000 0.856 625 A HN 0.665 nan 8.150 nan 0.000 0.488 626 N N -1.642 116.922 118.700 -0.228 0.000 3.038 626 N HA 0.543 5.281 4.740 -0.004 0.000 0.307 626 N C -1.330 173.954 175.510 -0.378 0.000 1.441 626 N CA -0.490 52.339 53.050 -0.369 0.000 0.772 626 N CB 0.474 38.859 38.487 -0.169 0.000 1.651 626 N HN 0.025 nan 8.380 nan 0.000 0.593 627 F N 0.697 120.656 119.950 0.015 0.000 2.380 627 F HA 0.453 4.978 4.527 -0.003 0.000 0.321 627 F C 1.249 177.062 175.800 0.022 0.000 1.103 627 F CA -0.848 57.162 58.000 0.017 0.000 1.067 627 F CB 0.561 39.570 39.000 0.014 0.000 1.265 627 F HN 0.233 nan 8.300 nan 0.000 0.517 628 I N 1.594 122.303 120.570 0.232 0.000 2.648 628 I HA 0.075 4.243 4.170 -0.004 0.000 0.284 628 I C 0.475 176.676 176.117 0.140 0.000 1.153 628 I CA -0.102 61.284 61.300 0.143 0.000 1.426 628 I CB 0.527 38.598 38.000 0.118 0.000 1.381 628 I HN 0.785 nan 8.210 nan 0.000 0.571 629 T N 3.568 118.191 114.554 0.114 0.000 2.882 629 T HA 0.175 4.523 4.350 -0.004 0.000 0.287 629 T C 1.256 176.036 174.700 0.133 0.000 1.014 629 T CA -0.847 61.318 62.100 0.108 0.000 1.049 629 T CB 1.649 70.568 68.868 0.085 0.000 1.001 629 T HN 0.437 nan 8.240 nan 0.000 0.525 630 V N 2.025 122.024 119.914 0.142 0.000 2.255 630 V HA -0.184 3.934 4.120 -0.004 0.000 0.247 630 V C 3.099 179.356 176.094 0.272 0.000 1.051 630 V CA 2.510 64.933 62.300 0.203 0.000 1.018 630 V CB -1.602 30.374 31.823 0.255 0.000 0.641 630 V HN 1.111 nan 8.190 nan 0.000 0.445 631 A N -0.438 122.577 122.820 0.325 0.000 1.978 631 A HA -0.142 4.175 4.320 -0.004 0.000 0.220 631 A C 2.328 180.052 177.584 0.232 0.000 1.170 631 A CA 2.273 54.515 52.037 0.341 0.000 0.636 631 A CB -0.616 18.593 19.000 0.349 0.000 0.810 631 A HN 0.615 nan 8.150 nan 0.000 0.448 632 A N -0.095 122.832 122.820 0.179 0.000 1.903 632 A HA -0.082 4.236 4.320 -0.004 0.000 0.213 632 A C 2.142 179.809 177.584 0.139 0.000 1.185 632 A CA 1.263 53.382 52.037 0.136 0.000 0.628 632 A CB -0.512 18.550 19.000 0.104 0.000 0.830 632 A HN 0.713 nan 8.150 nan 0.000 0.446 633 Q N -1.823 118.070 119.800 0.156 0.000 2.079 633 Q HA -0.188 4.149 4.340 -0.004 0.000 0.200 633 Q C 2.043 178.146 176.000 0.172 0.000 0.974 633 Q CA 1.591 57.479 55.803 0.142 0.000 0.840 633 Q CB -0.655 28.163 28.738 0.133 0.000 0.898 633 Q HN 0.655 nan 8.270 nan 0.000 0.430 634 Y N 2.501 122.876 120.300 0.124 0.000 2.145 634 Y HA -0.251 4.297 4.550 -0.004 0.000 0.286 634 Y C 2.433 178.433 175.900 0.165 0.000 1.145 634 Y CA 1.895 60.084 58.100 0.150 0.000 1.148 634 Y CB -0.122 38.419 38.460 0.135 0.000 0.981 634 Y HN 0.060 nan 8.280 nan 0.000 0.507 635 K N 0.408 120.885 120.400 0.128 0.000 2.113 635 K HA -0.278 4.040 4.320 -0.004 0.000 0.208 635 K C 2.235 178.827 176.600 -0.012 0.000 1.047 635 K CA 2.014 58.352 56.287 0.085 0.000 0.928 635 K CB -0.372 32.214 32.500 0.143 0.000 0.716 635 K HN 0.567 nan 8.250 nan 0.000 0.446 636 E N 0.273 120.482 120.200 0.016 0.000 2.028 636 E HA -0.229 4.119 4.350 -0.004 0.000 0.191 636 E C 2.055 178.642 176.600 -0.022 0.000 0.988 636 E CA 1.282 57.688 56.400 0.010 0.000 0.799 636 E CB -0.004 29.720 29.700 0.041 0.000 0.755 636 E HN 0.468 nan 8.360 nan 0.000 0.447 637 Q N 0.253 120.039 119.800 -0.024 0.000 2.061 637 Q HA -0.192 4.146 4.340 -0.004 0.000 0.204 637 Q C 2.406 178.387 176.000 -0.030 0.000 0.984 637 Q CA 1.283 57.099 55.803 0.022 0.000 0.846 637 Q CB -0.222 28.587 28.738 0.118 0.000 0.902 637 Q HN 0.260 nan 8.270 nan 0.000 0.421 638 L N 1.040 122.087 121.223 -0.293 0.000 1.989 638 L HA -0.171 4.167 4.340 -0.004 0.000 0.211 638 L C 2.273 179.019 176.870 -0.206 0.000 1.071 638 L CA 2.274 56.882 54.840 -0.387 0.000 0.749 638 L CB -1.027 40.666 42.059 -0.609 0.000 0.890 638 L HN 0.164 nan 8.230 nan 0.000 0.431 639 A N -1.878 120.864 122.820 -0.130 0.000 1.986 639 A HA -0.262 4.055 4.320 -0.004 0.000 0.220 639 A C 2.537 180.090 177.584 -0.050 0.000 1.171 639 A CA 2.101 54.100 52.037 -0.064 0.000 0.640 639 A CB -1.048 17.940 19.000 -0.020 0.000 0.811 639 A HN 0.557 nan 8.150 nan 0.000 0.451 640 S N -1.030 114.644 115.700 -0.045 0.000 2.371 640 S HA -0.094 4.374 4.470 -0.004 0.000 0.224 640 S C 1.888 176.453 174.600 -0.058 0.000 1.029 640 S CA 1.298 59.482 58.200 -0.026 0.000 0.978 640 S CB -0.414 62.785 63.200 -0.002 0.000 0.833 640 S HN 0.537 nan 8.310 nan 0.000 0.466 641 L N 2.120 123.281 121.223 -0.102 0.000 1.976 641 L HA -0.010 4.327 4.340 -0.004 0.000 0.209 641 L C 2.152 178.876 176.870 -0.244 0.000 1.071 641 L CA 2.064 56.761 54.840 -0.238 0.000 0.746 641 L CB -0.845 40.999 42.059 -0.358 0.000 0.890 641 L HN 0.264 nan 8.230 nan 0.000 0.432 642 M N -0.331 119.154 119.600 -0.192 0.000 2.260 642 M HA -0.188 4.290 4.480 -0.004 0.000 0.261 642 M C 2.313 178.620 176.300 0.012 0.000 1.066 642 M CA 1.722 56.964 55.300 -0.097 0.000 1.082 642 M CB -1.940 30.637 32.600 -0.039 0.000 1.388 642 M HN 0.518 nan 8.290 nan 0.000 0.419 643 A N -0.342 122.473 122.820 -0.009 0.000 1.872 643 A HA -0.087 4.231 4.320 -0.004 0.000 0.214 643 A C 2.353 179.966 177.584 0.048 0.000 1.187 643 A CA 1.962 54.019 52.037 0.032 0.000 0.614 643 A CB -0.973 18.036 19.000 0.016 0.000 0.826 643 A HN 0.434 nan 8.150 nan 0.000 0.442 644 T N 0.760 115.316 114.554 0.004 0.000 2.708 644 T HA -0.092 4.256 4.350 -0.004 0.000 0.266 644 T C 1.848 176.603 174.700 0.092 0.000 1.037 644 T CA 1.455 63.586 62.100 0.053 0.000 1.146 644 T CB -0.430 68.431 68.868 -0.012 0.000 0.865 644 T HN 0.339 nan 8.240 nan 0.000 0.435 645 L N 0.876 122.080 121.223 -0.032 0.000 1.989 645 L HA -0.115 4.223 4.340 -0.004 0.000 0.211 645 L C 2.887 179.886 176.870 0.215 0.000 1.071 645 L CA 1.278 56.111 54.840 -0.011 0.000 0.749 645 L CB -0.613 41.245 42.059 -0.335 0.000 0.890 645 L HN 0.162 nan 8.230 nan 0.000 0.431 646 E N 0.039 120.428 120.200 0.316 0.000 2.273 646 E HA -0.207 4.141 4.350 -0.004 0.000 0.198 646 E C 1.950 178.686 176.600 0.226 0.000 1.002 646 E CA 1.725 58.346 56.400 0.368 0.000 0.828 646 E CB -0.246 29.612 29.700 0.263 0.000 0.747 646 E HN 0.573 nan 8.360 nan 0.000 0.491 647 T N -2.041 112.615 114.554 0.170 0.000 3.219 647 T HA 0.060 4.408 4.350 -0.004 0.000 0.249 647 T C 0.795 175.550 174.700 0.091 0.000 1.099 647 T CA 0.320 62.495 62.100 0.125 0.000 0.988 647 T CB -0.207 68.737 68.868 0.127 0.000 0.999 647 T HN 0.052 nan 8.240 nan 0.000 0.550 648 T N -0.633 113.972 114.554 0.086 0.000 2.883 648 T HA 0.553 4.901 4.350 -0.004 0.000 0.284 648 T C -0.797 173.873 174.700 -0.050 0.000 1.041 648 T CA -1.071 61.021 62.100 -0.013 0.000 1.007 648 T CB 1.393 70.229 68.868 -0.053 0.000 1.220 648 T HN 0.079 nan 8.240 nan 0.000 0.552 649 N N 2.575 121.185 118.700 -0.151 0.000 2.439 649 N HA 0.407 5.144 4.740 -0.004 0.000 0.249 649 N C -2.619 172.615 175.510 -0.460 0.000 1.003 649 N CA -2.010 50.899 53.050 -0.235 0.000 0.942 649 N CB 0.987 39.347 38.487 -0.212 0.000 1.115 649 N HN 0.390 nan 8.380 nan 0.000 0.505 650 P HA 0.193 nan 4.420 nan 0.000 0.285 650 P C -1.253 175.611 177.300 -0.727 0.000 1.259 650 P CA -0.068 62.658 63.100 -0.623 0.000 0.794 650 P CB 0.885 32.228 31.700 -0.596 0.000 0.940 651 H N 2.788 121.627 119.070 -0.386 0.000 2.646 651 H HA 0.366 4.919 4.556 -0.004 0.000 0.328 651 H C -0.280 174.892 175.328 -0.260 0.000 0.998 651 H CA -0.402 55.520 56.048 -0.211 0.000 1.225 651 H CB 0.369 30.097 29.762 -0.057 0.000 1.457 651 H HN 0.283 nan 8.280 nan 0.000 0.505 652 F N 1.583 121.699 119.950 0.276 0.000 2.385 652 F HA 0.398 4.923 4.527 -0.004 0.000 0.336 652 F C 0.472 176.399 175.800 0.212 0.000 1.100 652 F CA -0.703 57.423 58.000 0.210 0.000 1.116 652 F CB 1.428 40.554 39.000 0.209 0.000 1.166 652 F HN 0.115 nan 8.300 nan 0.000 0.511 653 V N 4.194 124.306 119.914 0.331 0.000 2.532 653 V HA 0.404 4.522 4.120 -0.004 0.000 0.294 653 V C -0.764 175.413 176.094 0.138 0.000 1.036 653 V CA -0.996 61.441 62.300 0.228 0.000 0.876 653 V CB 1.524 33.443 31.823 0.159 0.000 1.012 653 V HN 0.522 nan 8.190 nan 0.000 0.432 654 R N 2.678 123.243 120.500 0.109 0.000 2.204 654 R HA 0.432 4.770 4.340 -0.004 0.000 0.341 654 R C -0.508 175.798 176.300 0.010 0.000 1.035 654 R CA -0.397 55.703 56.100 0.001 0.000 0.887 654 R CB 0.713 30.975 30.300 -0.063 0.000 1.114 654 R HN 0.608 nan 8.270 nan 0.000 0.473 655 C N 4.347 123.640 119.300 -0.011 0.000 2.514 655 C HA 0.472 4.930 4.460 -0.004 0.000 0.392 655 C C 0.698 175.648 174.990 -0.067 0.000 1.294 655 C CA -0.515 58.478 59.018 -0.042 0.000 1.957 655 C CB -0.141 27.573 27.740 -0.043 0.000 2.541 655 C HN 0.580 nan 8.230 nan 0.000 0.569 656 I N 4.332 124.841 120.570 -0.101 0.000 2.436 656 I HA 0.368 4.535 4.170 -0.004 0.000 0.289 656 I C 0.106 176.133 176.117 -0.151 0.000 1.010 656 I CA -0.477 60.757 61.300 -0.110 0.000 1.098 656 I CB 1.315 39.253 38.000 -0.103 0.000 1.266 656 I HN 0.640 nan 8.210 nan 0.000 0.434 657 I N 8.913 129.416 120.570 -0.112 0.000 2.496 657 I HA 0.152 4.320 4.170 -0.004 0.000 0.285 657 I C -1.065 175.008 176.117 -0.075 0.000 1.080 657 I CA -1.453 59.792 61.300 -0.090 0.000 1.404 657 I CB 1.722 39.723 38.000 0.001 0.000 1.403 657 I HN 0.395 nan 8.210 nan 0.000 0.539 658 P HA -0.052 nan 4.420 nan 0.000 0.215 658 P C -0.707 176.616 177.300 0.037 0.000 1.157 658 P CA 1.138 64.199 63.100 -0.066 0.000 0.856 658 P CB 0.093 31.747 31.700 -0.078 0.000 0.786 659 N N -1.963 116.821 118.700 0.141 0.000 3.387 659 N HA 0.217 4.955 4.740 -0.004 0.000 0.322 659 N C 0.008 175.569 175.510 0.085 0.000 1.588 659 N CA -0.789 52.310 53.050 0.082 0.000 0.778 659 N CB -0.250 38.278 38.487 0.068 0.000 1.883 659 N HN -0.346 nan 8.380 nan 0.000 0.628 660 N N -1.153 117.562 118.700 0.025 0.000 2.234 660 N HA 0.183 4.921 4.740 -0.004 0.000 0.227 660 N C -0.529 174.962 175.510 -0.031 0.000 1.151 660 N CA 0.150 53.206 53.050 0.010 0.000 0.865 660 N CB 0.538 39.022 38.487 -0.005 0.000 1.066 660 N HN 0.504 nan 8.380 nan 0.000 0.515 661 K N 0.425 120.780 120.400 -0.076 0.000 2.414 661 K HA 0.206 4.524 4.320 -0.004 0.000 0.204 661 K C -0.214 176.205 176.600 -0.302 0.000 1.026 661 K CA -0.048 56.157 56.287 -0.137 0.000 1.108 661 K CB 0.573 33.013 32.500 -0.102 0.000 0.855 661 K HN -0.007 nan 8.250 nan 0.000 0.517 662 Q N 0.927 120.420 119.800 -0.513 0.000 2.435 662 Q HA -0.207 4.131 4.340 -0.004 0.000 0.312 662 Q C -0.990 174.267 176.000 -1.240 0.000 1.333 662 Q CA 0.548 55.576 55.803 -1.291 0.000 0.883 662 Q CB -1.355 27.007 28.738 -0.628 0.000 1.170 662 Q HN 0.364 nan 8.270 nan 0.000 0.443 663 L N 0.458 121.176 121.223 -0.842 0.000 2.342 663 L HA 0.670 5.007 4.340 -0.004 0.000 0.271 663 L C -2.002 174.883 176.870 0.026 0.000 1.008 663 L CA -2.183 52.466 54.840 -0.318 0.000 0.818 663 L CB 1.699 43.678 42.059 -0.134 0.000 1.296 663 L HN -0.058 nan 8.230 nan 0.000 0.427 664 P HA 0.206 nan 4.420 nan 0.000 0.281 664 P C -0.387 177.008 177.300 0.158 0.000 1.264 664 P CA -0.153 63.088 63.100 0.234 0.000 0.824 664 P CB 1.595 33.389 31.700 0.156 0.000 1.092 665 A N 0.676 123.596 122.820 0.168 0.000 2.610 665 A HA -0.173 4.145 4.320 -0.004 0.000 0.299 665 A C 0.384 178.056 177.584 0.147 0.000 1.487 665 A CA 1.065 53.175 52.037 0.121 0.000 0.743 665 A CB -2.387 16.633 19.000 0.033 0.000 1.070 665 A HN 0.575 nan 8.150 nan 0.000 0.439 666 K N -0.455 120.074 120.400 0.215 0.000 3.333 666 K HA 0.223 4.541 4.320 -0.004 0.000 0.173 666 K C -0.734 175.953 176.600 0.146 0.000 1.138 666 K CA -0.534 55.839 56.287 0.144 0.000 0.771 666 K CB 0.300 32.856 32.500 0.093 0.000 0.982 666 K HN 0.551 nan 8.250 nan 0.000 0.572 667 L N 2.628 123.947 121.223 0.160 0.000 2.454 667 L HA 0.154 4.491 4.340 -0.004 0.000 0.284 667 L C -0.090 176.850 176.870 0.117 0.000 1.139 667 L CA 0.450 55.338 54.840 0.080 0.000 0.911 667 L CB 0.114 42.192 42.059 0.031 0.000 1.262 667 L HN 0.202 nan 8.230 nan 0.000 0.453 668 E N 2.372 122.612 120.200 0.067 0.000 2.290 668 E HA 0.007 4.355 4.350 -0.004 0.000 0.277 668 E C 0.364 176.958 176.600 -0.009 0.000 1.035 668 E CA 0.004 56.425 56.400 0.036 0.000 0.873 668 E CB 0.850 30.550 29.700 0.001 0.000 1.029 668 E HN 0.652 nan 8.360 nan 0.000 0.419 669 D N 3.114 123.487 120.400 -0.046 0.000 2.234 669 D HA -0.152 4.486 4.640 -0.004 0.000 0.205 669 D C 1.442 177.502 176.300 -0.401 0.000 0.962 669 D CA 0.691 54.480 54.000 -0.350 0.000 0.855 669 D CB 0.110 40.771 40.800 -0.232 0.000 0.951 669 D HN 0.140 nan 8.370 nan 0.000 0.500 670 K N 0.668 120.935 120.400 -0.221 0.000 2.167 670 K HA 0.063 4.381 4.320 -0.004 0.000 0.203 670 K C 1.857 178.350 176.600 -0.177 0.000 1.052 670 K CA 0.487 56.660 56.287 -0.192 0.000 0.956 670 K CB -0.228 32.194 32.500 -0.131 0.000 0.735 670 K HN 0.052 nan 8.250 nan 0.000 0.451 671 V N -0.294 119.529 119.914 -0.151 0.000 2.283 671 V HA -0.182 3.936 4.120 -0.004 0.000 0.243 671 V C 2.172 178.176 176.094 -0.149 0.000 1.039 671 V CA 1.527 63.755 62.300 -0.121 0.000 1.016 671 V CB -0.309 31.468 31.823 -0.075 0.000 0.650 671 V HN 0.061 nan 8.190 nan 0.000 0.449 672 V N -0.147 119.653 119.914 -0.189 0.000 2.295 672 V HA -0.260 3.858 4.120 -0.004 0.000 0.246 672 V C 2.360 178.319 176.094 -0.225 0.000 1.049 672 V CA 2.037 64.226 62.300 -0.185 0.000 1.024 672 V CB -0.497 31.240 31.823 -0.143 0.000 0.648 672 V HN 0.433 nan 8.190 nan 0.000 0.447 673 L N -0.363 120.648 121.223 -0.354 0.000 2.079 673 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 673 L C 2.423 179.202 176.870 -0.152 0.000 1.081 673 L CA 1.617 56.299 54.840 -0.264 0.000 0.752 673 L CB -0.796 41.085 42.059 -0.296 0.000 0.896 673 L HN 0.386 nan 8.230 nan 0.000 0.433 674 D N -0.103 120.207 120.400 -0.150 0.000 2.103 674 D HA -0.223 4.415 4.640 -0.004 0.000 0.190 674 D C 2.273 178.505 176.300 -0.113 0.000 0.997 674 D CA 1.333 55.259 54.000 -0.123 0.000 0.833 674 D CB -0.260 40.462 40.800 -0.131 0.000 0.961 674 D HN 0.417 nan 8.370 nan 0.000 0.447 675 Q N 0.049 119.778 119.800 -0.118 0.000 2.112 675 Q HA -0.134 4.204 4.340 -0.004 0.000 0.206 675 Q C 2.582 178.544 176.000 -0.065 0.000 0.987 675 Q CA 0.881 56.623 55.803 -0.102 0.000 0.858 675 Q CB -0.216 28.465 28.738 -0.095 0.000 0.905 675 Q HN 0.358 nan 8.270 nan 0.000 0.420 676 L N 0.010 121.202 121.223 -0.052 0.000 2.141 676 L HA -0.143 4.195 4.340 -0.004 0.000 0.209 676 L C 2.543 179.415 176.870 0.003 0.000 1.094 676 L CA 0.922 55.755 54.840 -0.011 0.000 0.763 676 L CB -0.349 41.712 42.059 0.004 0.000 0.908 676 L HN 0.198 nan 8.230 nan 0.000 0.437 677 R N 0.041 120.530 120.500 -0.019 0.000 2.060 677 R HA -0.154 4.184 4.340 -0.004 0.000 0.225 677 R C 2.635 178.945 176.300 0.018 0.000 1.155 677 R CA 1.832 57.932 56.100 -0.000 0.000 0.930 677 R CB -0.829 29.459 30.300 -0.021 0.000 0.829 677 R HN 0.553 nan 8.270 nan 0.000 0.433 678 C N 0.667 119.965 119.300 -0.003 0.000 2.413 678 C HA -0.044 4.414 4.460 -0.004 0.000 0.277 678 C C 1.953 177.010 174.990 0.113 0.000 1.265 678 C CA 0.727 59.777 59.018 0.054 0.000 1.752 678 C CB -1.481 26.236 27.740 -0.038 0.000 1.998 678 C HN 0.446 nan 8.230 nan 0.000 0.489 679 N N 1.273 119.995 118.700 0.036 0.000 2.443 679 N HA 0.090 4.828 4.740 -0.004 0.000 0.184 679 N C 1.358 176.838 175.510 -0.050 0.000 1.037 679 N CA 0.960 53.981 53.050 -0.048 0.000 0.896 679 N CB -0.367 38.052 38.487 -0.114 0.000 0.959 679 N HN 0.862 nan 8.380 nan 0.000 0.442 680 G N 0.831 109.668 108.800 0.062 0.000 2.272 680 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.280 680 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.280 680 G C 0.788 175.817 174.900 0.216 0.000 1.067 680 G CA 0.257 45.453 45.100 0.161 0.000 0.902 680 G HN 0.158 nan 8.290 nan 0.000 0.500 681 V N -0.199 119.808 119.914 0.155 0.000 2.229 681 V HA -0.176 3.942 4.120 -0.004 0.000 0.243 681 V C 2.922 179.216 176.094 0.334 0.000 1.042 681 V CA 2.386 64.856 62.300 0.283 0.000 1.000 681 V CB -0.604 31.351 31.823 0.219 0.000 0.637 681 V HN 0.425 nan 8.190 nan 0.000 0.446 682 L N -0.162 121.185 121.223 0.206 0.000 2.043 682 L HA -0.231 4.107 4.340 -0.004 0.000 0.212 682 L C 2.456 179.442 176.870 0.194 0.000 1.075 682 L CA 1.922 56.865 54.840 0.173 0.000 0.752 682 L CB -0.800 41.329 42.059 0.117 0.000 0.891 682 L HN 0.322 nan 8.230 nan 0.000 0.432 683 E N -0.546 119.765 120.200 0.185 0.000 2.118 683 E HA -0.162 4.186 4.350 -0.004 0.000 0.195 683 E C 2.274 179.013 176.600 0.232 0.000 0.992 683 E CA 1.178 57.648 56.400 0.117 0.000 0.804 683 E CB -0.647 29.023 29.700 -0.050 0.000 0.741 683 E HN 0.481 nan 8.360 nan 0.000 0.458 684 G N 0.155 109.227 108.800 0.453 0.000 2.443 684 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.219 684 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.219 684 G C 1.523 176.696 174.900 0.454 0.000 1.131 684 G CA 0.626 46.069 45.100 0.572 0.000 0.775 684 G HN 0.200 nan 8.290 nan 0.000 0.547 685 I N -0.501 120.261 120.570 0.319 0.000 2.494 685 I HA 0.023 4.191 4.170 -0.004 0.000 0.250 685 I C 2.893 179.082 176.117 0.120 0.000 1.112 685 I CA 0.246 61.637 61.300 0.152 0.000 1.438 685 I CB -0.154 37.906 38.000 0.099 0.000 1.111 685 I HN 0.021 nan 8.210 nan 0.000 0.431 686 R N 0.494 121.077 120.500 0.138 0.000 2.105 686 R HA -0.185 4.153 4.340 -0.004 0.000 0.239 686 R C 2.280 178.684 176.300 0.173 0.000 1.135 686 R CA 1.369 57.564 56.100 0.158 0.000 0.967 686 R CB -0.402 30.036 30.300 0.231 0.000 0.861 686 R HN 0.240 nan 8.270 nan 0.000 0.442 687 I N 0.590 121.210 120.570 0.084 0.000 2.315 687 I HA -0.184 3.984 4.170 -0.004 0.000 0.248 687 I C 1.646 177.834 176.117 0.118 0.000 1.117 687 I CA 1.756 63.110 61.300 0.090 0.000 1.404 687 I CB -0.266 37.654 38.000 -0.134 0.000 1.071 687 I HN 0.029 nan 8.210 nan 0.000 0.419 688 T N 0.514 115.117 114.554 0.082 0.000 2.904 688 T HA -0.068 4.280 4.350 -0.004 0.000 0.267 688 T C 2.042 176.777 174.700 0.057 0.000 1.059 688 T CA 1.092 63.231 62.100 0.065 0.000 1.137 688 T CB -0.079 68.817 68.868 0.048 0.000 0.879 688 T HN 0.342 nan 8.240 nan 0.000 0.467 689 R N 1.023 121.561 120.500 0.063 0.000 2.062 689 R HA 0.111 4.448 4.340 -0.004 0.000 0.229 689 R C 2.253 178.571 176.300 0.031 0.000 1.128 689 R CA 0.945 57.071 56.100 0.043 0.000 0.960 689 R CB -0.061 30.265 30.300 0.044 0.000 0.855 689 R HN 0.223 nan 8.270 nan 0.000 0.432 690 K N 0.312 120.763 120.400 0.085 0.000 2.525 690 K HA 0.059 4.377 4.320 -0.004 0.000 0.192 690 K C 0.654 177.303 176.600 0.082 0.000 1.029 690 K CA 0.242 56.581 56.287 0.088 0.000 1.029 690 K CB 0.674 33.280 32.500 0.178 0.000 0.814 690 K HN 0.158 nan 8.250 nan 0.000 0.503 691 G N -0.052 108.746 108.800 -0.004 0.000 2.685 691 G HA2 0.502 4.460 3.960 -0.004 0.000 0.298 691 G HA3 0.502 4.460 3.960 -0.004 0.000 0.298 691 G C -1.066 173.593 174.900 -0.401 0.000 1.277 691 G CA -0.818 44.138 45.100 -0.241 0.000 0.986 691 G HN 0.032 nan 8.290 nan 0.000 0.487 692 F N 0.793 120.776 119.950 0.056 0.000 2.291 692 F HA 0.343 4.868 4.527 -0.004 0.000 0.368 692 F C -1.442 174.531 175.800 0.288 0.000 1.085 692 F CA -2.472 55.636 58.000 0.180 0.000 1.165 692 F CB 2.119 41.241 39.000 0.204 0.000 1.429 692 F HN 0.236 nan 8.300 nan 0.000 0.503 693 P HA -0.027 nan 4.420 nan 0.000 0.245 693 P C -0.504 176.843 177.300 0.079 0.000 1.206 693 P CA 0.385 63.594 63.100 0.181 0.000 0.781 693 P CB 0.311 32.076 31.700 0.109 0.000 0.994 694 N N 1.512 120.280 118.700 0.113 0.000 2.434 694 N HA 0.276 5.013 4.740 -0.004 0.000 0.272 694 N C -0.087 175.234 175.510 -0.315 0.000 1.040 694 N CA -0.499 52.554 53.050 0.006 0.000 0.956 694 N CB 0.542 39.184 38.487 0.258 0.000 1.108 694 N HN 0.103 nan 8.380 nan 0.000 0.481 695 R N 1.204 121.425 120.500 -0.465 0.000 2.522 695 R HA 0.541 4.878 4.340 -0.004 0.000 0.273 695 R C -1.962 173.976 176.300 -0.604 0.000 1.133 695 R CA -0.801 54.837 56.100 -0.770 0.000 0.969 695 R CB 0.341 29.999 30.300 -1.069 0.000 1.235 695 R HN 0.332 nan 8.270 nan 0.000 0.433 696 I N 1.198 121.368 120.570 -0.668 0.000 2.692 696 I HA 0.417 4.585 4.170 -0.004 0.000 0.293 696 I C -0.325 175.452 176.117 -0.567 0.000 1.200 696 I CA -1.248 59.753 61.300 -0.499 0.000 1.036 696 I CB 1.218 38.995 38.000 -0.372 0.000 1.258 696 I HN 0.467 nan 8.210 nan 0.000 0.421 697 I N 3.352 123.654 120.570 -0.447 0.000 3.112 697 I HA -0.001 4.167 4.170 -0.004 0.000 0.284 697 I C 0.882 176.750 176.117 -0.415 0.000 1.227 697 I CA 0.300 61.291 61.300 -0.517 0.000 1.369 697 I CB -0.079 37.748 38.000 -0.289 0.000 1.376 697 I HN 0.496 nan 8.210 nan 0.000 0.608 698 Y N 2.055 122.337 120.300 -0.029 0.000 2.639 698 Y HA -0.015 4.533 4.550 -0.004 0.000 0.297 698 Y C 1.999 178.003 175.900 0.173 0.000 1.151 698 Y CA 0.710 58.883 58.100 0.122 0.000 1.335 698 Y CB -1.201 37.356 38.460 0.161 0.000 0.994 698 Y HN 0.638 nan 8.280 nan 0.000 0.548 699 A N 0.025 122.937 122.820 0.153 0.000 1.855 699 A HA -0.129 4.189 4.320 -0.004 0.000 0.213 699 A C 1.590 179.235 177.584 0.101 0.000 1.195 699 A CA 1.642 53.750 52.037 0.118 0.000 0.610 699 A CB -0.603 18.427 19.000 0.050 0.000 0.837 699 A HN 0.258 nan 8.150 nan 0.000 0.444 700 D N -1.405 119.019 120.400 0.040 0.000 2.363 700 D HA 0.044 4.682 4.640 -0.004 0.000 0.226 700 D C 1.062 177.410 176.300 0.081 0.000 1.020 700 D CA 0.091 54.098 54.000 0.010 0.000 0.892 700 D CB -0.179 40.582 40.800 -0.066 0.000 0.900 700 D HN 0.283 nan 8.370 nan 0.000 0.531 701 F N 0.621 120.559 119.950 -0.019 0.000 2.293 701 F HA -0.061 4.464 4.527 -0.004 0.000 0.300 701 F C 2.043 177.838 175.800 -0.009 0.000 1.086 701 F CA 0.478 58.493 58.000 0.025 0.000 1.375 701 F CB -0.409 38.688 39.000 0.161 0.000 1.045 701 F HN -0.026 nan 8.300 nan 0.000 0.516 702 V N -1.793 118.215 119.914 0.157 0.000 3.630 702 V HA 0.012 4.130 4.120 -0.004 0.000 0.273 702 V C 1.784 177.835 176.094 -0.072 0.000 1.248 702 V CA 0.690 63.026 62.300 0.060 0.000 1.170 702 V CB -0.569 31.321 31.823 0.111 0.000 0.899 702 V HN -0.046 nan 8.190 nan 0.000 0.457 703 K N 0.975 121.292 120.400 -0.140 0.000 2.186 703 K HA 0.156 4.474 4.320 -0.004 0.000 0.202 703 K C 1.996 178.327 176.600 -0.448 0.000 1.052 703 K CA 1.106 57.269 56.287 -0.207 0.000 0.965 703 K CB 0.076 32.490 32.500 -0.143 0.000 0.746 703 K HN 0.544 nan 8.250 nan 0.000 0.457 704 R N -1.649 118.486 120.500 -0.608 0.000 2.773 704 R HA 0.181 4.519 4.340 -0.004 0.000 0.196 704 R C -0.348 175.648 176.300 -0.507 0.000 0.938 704 R CA 0.065 55.767 56.100 -0.663 0.000 1.265 704 R CB 0.828 30.834 30.300 -0.490 0.000 1.668 704 R HN 0.021 nan 8.270 nan 0.000 0.583 705 Y N 1.843 121.941 120.300 -0.337 0.000 2.593 705 Y HA 0.249 4.796 4.550 -0.004 0.000 0.331 705 Y C 0.065 175.884 175.900 -0.135 0.000 0.986 705 Y CA -0.787 57.209 58.100 -0.173 0.000 1.262 705 Y CB 0.576 38.976 38.460 -0.100 0.000 1.098 705 Y HN 0.194 nan 8.280 nan 0.000 0.506 706 Y N -1.169 119.166 120.300 0.058 0.000 3.260 706 Y HA 0.179 4.727 4.550 -0.004 0.000 0.202 706 Y C 1.054 176.948 175.900 -0.009 0.000 0.962 706 Y CA -0.727 57.368 58.100 -0.008 0.000 1.582 706 Y CB 0.240 38.708 38.460 0.014 0.000 1.478 706 Y HN 0.170 nan 8.280 nan 0.000 0.384 707 L N 2.399 123.675 121.223 0.088 0.000 2.599 707 L HA 0.138 4.476 4.340 -0.004 0.000 0.230 707 L C 0.695 177.599 176.870 0.057 0.000 1.141 707 L CA -0.138 54.648 54.840 -0.089 0.000 0.877 707 L CB -0.256 41.610 42.059 -0.322 0.000 1.009 707 L HN 0.194 nan 8.230 nan 0.000 0.447 708 L N 1.126 122.456 121.223 0.179 0.000 2.477 708 L HA 0.031 4.369 4.340 -0.004 0.000 0.289 708 L C 1.245 178.184 176.870 0.116 0.000 1.279 708 L CA 1.433 56.348 54.840 0.126 0.000 0.825 708 L CB -0.390 41.715 42.059 0.076 0.000 1.085 708 L HN 0.453 nan 8.230 nan 0.000 0.548 709 A N 2.130 125.075 122.820 0.208 0.000 6.226 709 A HA -0.210 4.107 4.320 -0.004 0.000 0.254 709 A C -1.910 175.668 177.584 -0.010 0.000 2.160 709 A CA 0.481 52.634 52.037 0.194 0.000 0.705 709 A CB -2.567 16.503 19.000 0.117 0.000 1.036 709 A HN 0.650 nan 8.150 nan 0.000 0.366 710 P HA 0.174 nan 4.420 nan 0.000 0.212 710 P C 0.348 177.599 177.300 -0.081 0.000 1.163 710 P CA 1.176 64.200 63.100 -0.126 0.000 0.892 710 P CB 0.183 31.774 31.700 -0.181 0.000 0.766 711 N N -0.502 118.149 118.700 -0.081 0.000 2.750 711 N HA 0.391 5.129 4.740 -0.004 0.000 0.253 711 N C -1.824 173.662 175.510 -0.041 0.000 1.408 711 N CA 0.022 53.038 53.050 -0.057 0.000 0.780 711 N CB 0.940 39.395 38.487 -0.054 0.000 1.191 711 N HN -0.233 nan 8.380 nan 0.000 0.511 712 V N 2.878 122.773 119.914 -0.033 0.000 3.230 712 V HA 0.340 4.458 4.120 -0.004 0.000 0.243 712 V C -3.051 173.038 176.094 -0.007 0.000 1.532 712 V CA -0.694 61.594 62.300 -0.019 0.000 0.923 712 V CB 2.102 33.911 31.823 -0.024 0.000 1.098 712 V HN 0.262 nan 8.190 nan 0.000 0.491 713 P HA 0.547 nan 4.420 nan 0.000 0.298 713 P C -0.290 177.055 177.300 0.074 0.000 1.253 713 P CA -0.714 62.386 63.100 -0.001 0.000 1.115 713 P CB 1.608 33.302 31.700 -0.011 0.000 1.592 714 R N -0.229 120.338 120.500 0.111 0.000 2.371 714 R HA -0.068 4.270 4.340 -0.004 0.000 0.226 714 R C -0.662 175.693 176.300 0.091 0.000 1.132 714 R CA 1.471 57.663 56.100 0.154 0.000 1.027 714 R CB -0.394 30.021 30.300 0.192 0.000 0.848 714 R HN 0.465 nan 8.270 nan 0.000 0.479 715 D N -1.366 119.068 120.400 0.058 0.000 2.340 715 D HA 0.706 5.344 4.640 -0.004 0.000 0.240 715 D C -1.269 175.053 176.300 0.036 0.000 1.001 715 D CA 0.013 54.040 54.000 0.044 0.000 0.888 715 D CB 2.042 42.859 40.800 0.029 0.000 1.310 715 D HN 0.230 nan 8.370 nan 0.000 0.474 716 A N 0.989 123.830 122.820 0.036 0.000 2.519 716 A HA 0.342 4.660 4.320 -0.004 0.000 0.298 716 A C -1.261 176.343 177.584 0.032 0.000 0.963 716 A CA -0.806 51.248 52.037 0.029 0.000 0.624 716 A CB 0.651 19.670 19.000 0.030 0.000 1.356 716 A HN 0.530 nan 8.150 nan 0.000 0.441 717 E N 1.048 121.262 120.200 0.023 0.000 2.496 717 E HA 0.390 4.737 4.350 -0.004 0.000 0.202 717 E C -0.684 175.929 176.600 0.022 0.000 1.021 717 E CA 0.066 56.480 56.400 0.023 0.000 1.015 717 E CB 0.732 30.441 29.700 0.015 0.000 1.102 717 E HN 0.538 nan 8.360 nan 0.000 0.452 718 D N -0.100 120.316 120.400 0.027 0.000 2.738 718 D HA 0.119 4.757 4.640 -0.004 0.000 0.229 718 D C -0.514 175.807 176.300 0.034 0.000 1.200 718 D CA -0.259 53.749 54.000 0.014 0.000 0.746 718 D CB 1.218 42.010 40.800 -0.013 0.000 1.597 718 D HN -0.134 nan 8.370 nan 0.000 0.471 719 S N 1.917 117.651 115.700 0.056 0.000 2.728 719 S HA -0.027 4.440 4.470 -0.004 0.000 0.257 719 S C 1.341 175.987 174.600 0.077 0.000 1.060 719 S CA 0.029 58.309 58.200 0.134 0.000 1.126 719 S CB 0.562 63.923 63.200 0.269 0.000 1.099 719 S HN 0.542 nan 8.310 nan 0.000 0.617 720 Q N 2.953 122.668 119.800 -0.141 0.000 2.432 720 Q HA 0.156 4.494 4.340 -0.004 0.000 0.205 720 Q C 1.839 177.698 176.000 -0.235 0.000 0.945 720 Q CA 0.994 56.508 55.803 -0.480 0.000 0.924 720 Q CB -0.071 28.286 28.738 -0.634 0.000 1.016 720 Q HN 0.499 nan 8.270 nan 0.000 0.503 721 K N -0.320 120.014 120.400 -0.111 0.000 2.166 721 K HA 0.111 4.429 4.320 -0.004 0.000 0.201 721 K C 1.660 178.244 176.600 -0.027 0.000 1.052 721 K CA 0.984 57.227 56.287 -0.073 0.000 0.969 721 K CB -0.232 32.238 32.500 -0.049 0.000 0.761 721 K HN 0.164 nan 8.250 nan 0.000 0.459 722 A N 2.012 124.829 122.820 -0.005 0.000 2.168 722 A HA -0.042 4.276 4.320 -0.004 0.000 0.215 722 A C 2.064 179.645 177.584 -0.005 0.000 1.152 722 A CA 1.464 53.495 52.037 -0.009 0.000 0.716 722 A CB -0.888 18.095 19.000 -0.028 0.000 0.794 722 A HN 0.690 nan 8.150 nan 0.000 0.465 723 T N -1.409 113.227 114.554 0.137 0.000 2.588 723 T HA -0.195 4.153 4.350 -0.004 0.000 0.261 723 T C 1.408 176.295 174.700 0.311 0.000 1.069 723 T CA 1.568 63.927 62.100 0.431 0.000 1.172 723 T CB -0.678 68.475 68.868 0.475 0.000 0.863 723 T HN 0.300 nan 8.240 nan 0.000 0.408 724 D N 1.523 122.091 120.400 0.279 0.000 2.379 724 D HA 0.259 4.897 4.640 -0.004 0.000 0.243 724 D C 1.557 177.959 176.300 0.170 0.000 1.088 724 D CA 0.558 54.732 54.000 0.290 0.000 0.925 724 D CB -0.437 40.514 40.800 0.251 0.000 0.888 724 D HN 0.577 nan 8.370 nan 0.000 0.529 725 A N -1.201 121.682 122.820 0.106 0.000 2.127 725 A HA 0.143 4.461 4.320 -0.004 0.000 0.204 725 A C 2.029 179.653 177.584 0.066 0.000 1.243 725 A CA -0.019 52.059 52.037 0.069 0.000 0.887 725 A CB 0.111 19.126 19.000 0.025 0.000 0.933 725 A HN 0.168 nan 8.150 nan 0.000 0.479 726 V N 1.067 120.995 119.914 0.022 0.000 2.488 726 V HA -0.112 4.006 4.120 -0.004 0.000 0.246 726 V C 2.353 178.443 176.094 -0.007 0.000 1.046 726 V CA 1.910 64.202 62.300 -0.013 0.000 1.053 726 V CB -0.144 31.583 31.823 -0.159 0.000 0.679 726 V HN 0.686 nan 8.190 nan 0.000 0.458 727 L N -1.313 119.917 121.223 0.013 0.000 2.354 727 L HA 0.139 4.477 4.340 -0.004 0.000 0.212 727 L C 2.296 179.206 176.870 0.067 0.000 1.091 727 L CA 1.549 56.387 54.840 -0.003 0.000 0.828 727 L CB -0.808 41.251 42.059 0.001 0.000 0.973 727 L HN 0.249 nan 8.230 nan 0.000 0.461 728 K N 0.567 121.044 120.400 0.128 0.000 2.057 728 K HA -0.268 4.050 4.320 -0.004 0.000 0.206 728 K C 2.286 178.963 176.600 0.128 0.000 1.050 728 K CA 1.713 58.084 56.287 0.140 0.000 0.935 728 K CB -0.631 31.961 32.500 0.155 0.000 0.715 728 K HN 0.578 nan 8.250 nan 0.000 0.439 729 H N 0.649 119.733 119.070 0.024 0.000 2.387 729 H HA -0.109 4.445 4.556 -0.004 0.000 0.299 729 H C 1.386 176.715 175.328 0.002 0.000 1.099 729 H CA 1.755 57.807 56.048 0.007 0.000 1.315 729 H CB 0.055 29.813 29.762 -0.007 0.000 1.380 729 H HN 0.305 nan 8.280 nan 0.000 0.513 730 L N -0.344 120.786 121.223 -0.155 0.000 2.592 730 L HA 0.148 4.485 4.340 -0.004 0.000 0.227 730 L C 0.301 177.125 176.870 -0.077 0.000 1.127 730 L CA 0.123 54.832 54.840 -0.218 0.000 0.884 730 L CB -0.428 41.507 42.059 -0.208 0.000 1.065 730 L HN 0.187 nan 8.230 nan 0.000 0.457 731 N N 1.826 120.524 118.700 -0.003 0.000 2.707 731 N HA -0.208 4.529 4.740 -0.004 0.000 0.253 731 N C 0.151 175.681 175.510 0.033 0.000 0.998 731 N CA 0.242 53.313 53.050 0.035 0.000 0.751 731 N CB -0.912 37.589 38.487 0.024 0.000 0.920 731 N HN 0.620 nan 8.380 nan 0.000 0.539 732 I N -2.177 118.424 120.570 0.053 0.000 2.556 732 I HA 0.152 4.320 4.170 -0.004 0.000 0.284 732 I C 0.651 176.820 176.117 0.087 0.000 1.114 732 I CA -0.504 60.832 61.300 0.060 0.000 1.418 732 I CB 0.628 38.664 38.000 0.060 0.000 1.394 732 I HN -0.013 nan 8.210 nan 0.000 0.552 733 D N 8.015 128.427 120.400 0.020 0.000 2.662 733 D HA -0.006 4.632 4.640 -0.004 0.000 0.233 733 D C -1.878 174.305 176.300 -0.195 0.000 1.129 733 D CA -1.128 52.843 54.000 -0.048 0.000 0.851 733 D CB 1.113 41.892 40.800 -0.035 0.000 1.152 733 D HN 0.415 nan 8.370 nan 0.000 0.507 734 P HA 0.093 nan 4.420 nan 0.000 0.257 734 P C 0.186 177.019 177.300 -0.779 0.000 1.241 734 P CA 0.289 62.782 63.100 -1.012 0.000 0.816 734 P CB 0.377 31.823 31.700 -0.423 0.000 1.150 735 E N -0.850 119.138 120.200 -0.353 0.000 2.502 735 E HA -0.048 4.300 4.350 -0.004 0.000 0.194 735 E C 1.794 178.335 176.600 -0.098 0.000 1.062 735 E CA 0.284 56.579 56.400 -0.175 0.000 0.867 735 E CB -0.144 29.511 29.700 -0.076 0.000 0.888 735 E HN 0.102 nan 8.360 nan 0.000 0.510 736 Q N -0.440 119.256 119.800 -0.173 0.000 2.297 736 Q HA 0.007 4.345 4.340 -0.004 0.000 0.203 736 Q C -0.023 176.086 176.000 0.182 0.000 0.931 736 Q CA 0.701 56.523 55.803 0.032 0.000 0.885 736 Q CB 0.500 29.266 28.738 0.047 0.000 0.991 736 Q HN 0.351 nan 8.270 nan 0.000 0.498 737 Y N -1.888 118.476 120.300 0.107 0.000 2.686 737 Y HA 0.781 5.329 4.550 -0.004 0.000 0.330 737 Y C -0.700 175.072 175.900 -0.214 0.000 1.082 737 Y CA -1.723 56.426 58.100 0.081 0.000 1.158 737 Y CB 0.943 39.558 38.460 0.258 0.000 1.333 737 Y HN -0.254 nan 8.280 nan 0.000 0.519 738 R N 0.464 120.906 120.500 -0.097 0.000 2.535 738 R HA 0.496 4.834 4.340 -0.004 0.000 0.274 738 R C -2.530 173.688 176.300 -0.136 0.000 1.090 738 R CA -0.567 55.360 56.100 -0.287 0.000 0.930 738 R CB 1.149 31.079 30.300 -0.617 0.000 1.223 738 R HN 0.665 nan 8.270 nan 0.000 0.441 739 F N 2.527 122.570 119.950 0.155 0.000 2.300 739 F HA 0.443 4.968 4.527 -0.004 0.000 0.364 739 F C 0.973 176.852 175.800 0.131 0.000 1.090 739 F CA -0.484 57.639 58.000 0.205 0.000 1.200 739 F CB 1.728 40.846 39.000 0.197 0.000 1.493 739 F HN 0.563 nan 8.300 nan 0.000 0.518 740 G N 1.761 110.716 108.800 0.258 0.000 2.502 740 G HA2 0.442 4.400 3.960 -0.004 0.000 0.305 740 G HA3 0.442 4.400 3.960 -0.004 0.000 0.305 740 G C 0.624 175.689 174.900 0.276 0.000 1.190 740 G CA -0.613 44.598 45.100 0.185 0.000 0.933 740 G HN 0.618 nan 8.290 nan 0.000 0.503 741 I N 0.627 121.325 120.570 0.213 0.000 3.686 741 I HA 0.036 4.204 4.170 -0.004 0.000 0.308 741 I C 2.071 178.312 176.117 0.206 0.000 1.254 741 I CA 0.941 62.379 61.300 0.230 0.000 1.175 741 I CB 0.017 38.104 38.000 0.145 0.000 1.009 741 I HN 0.668 nan 8.210 nan 0.000 0.459 742 T N -2.168 112.448 114.554 0.103 0.000 3.048 742 T HA 0.181 4.528 4.350 -0.004 0.000 0.254 742 T C 0.517 175.098 174.700 -0.198 0.000 0.942 742 T CA -0.258 61.854 62.100 0.021 0.000 0.931 742 T CB 0.482 69.349 68.868 -0.002 0.000 1.220 742 T HN 0.312 nan 8.240 nan 0.000 0.503 743 K N -0.227 120.018 120.400 -0.258 0.000 2.367 743 K HA 0.753 5.071 4.320 -0.004 0.000 0.272 743 K C -1.785 174.581 176.600 -0.390 0.000 1.046 743 K CA -1.221 54.681 56.287 -0.643 0.000 0.895 743 K CB 1.569 33.744 32.500 -0.543 0.000 1.512 743 K HN 0.169 nan 8.250 nan 0.000 0.433 744 I N 1.515 121.768 120.570 -0.528 0.000 2.465 744 I HA 0.437 4.605 4.170 -0.004 0.000 0.291 744 I C -1.383 174.428 176.117 -0.510 0.000 1.014 744 I CA -1.090 60.079 61.300 -0.217 0.000 1.093 744 I CB 1.066 39.024 38.000 -0.070 0.000 1.267 744 I HN 0.564 nan 8.210 nan 0.000 0.431 745 F N 6.200 125.867 119.950 -0.472 0.000 2.403 745 F HA 0.521 5.046 4.527 -0.004 0.000 0.326 745 F C -0.608 175.003 175.800 -0.315 0.000 1.081 745 F CA -0.635 57.093 58.000 -0.452 0.000 1.041 745 F CB 1.219 40.053 39.000 -0.278 0.000 1.234 745 F HN 0.192 nan 8.300 nan 0.000 0.503 746 F N 0.309 120.411 119.950 0.254 0.000 2.556 746 F HA 0.459 4.984 4.527 -0.004 0.000 0.314 746 F C -0.096 175.937 175.800 0.388 0.000 1.106 746 F CA -1.547 56.620 58.000 0.278 0.000 0.911 746 F CB 1.474 40.576 39.000 0.170 0.000 1.190 746 F HN 0.234 nan 8.300 nan 0.000 0.448 747 R N 1.564 122.441 120.500 0.627 0.000 2.347 747 R HA 0.493 4.831 4.340 -0.004 0.000 0.304 747 R C 0.369 176.811 176.300 0.238 0.000 1.072 747 R CA 0.284 56.636 56.100 0.421 0.000 0.980 747 R CB 0.618 31.092 30.300 0.291 0.000 0.986 747 R HN 0.927 nan 8.270 nan 0.000 0.448 748 A N 2.848 125.767 122.820 0.164 0.000 2.610 748 A HA -0.191 4.127 4.320 -0.004 0.000 0.299 748 A C 1.014 178.661 177.584 0.105 0.000 1.487 748 A CA 0.910 53.010 52.037 0.105 0.000 0.743 748 A CB -2.016 17.021 19.000 0.062 0.000 1.070 748 A HN 1.317 nan 8.150 nan 0.000 0.439 749 G N -1.346 107.529 108.800 0.126 0.000 2.198 749 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.257 749 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.257 749 G C 0.694 175.661 174.900 0.111 0.000 1.042 749 G CA 1.302 46.464 45.100 0.103 0.000 0.791 749 G HN 1.742 nan 8.290 nan 0.000 0.502 750 Q N -0.444 119.448 119.800 0.154 0.000 2.187 750 Q HA 0.050 4.388 4.340 -0.004 0.000 0.199 750 Q C 2.572 178.593 176.000 0.035 0.000 0.957 750 Q CA 1.270 57.135 55.803 0.103 0.000 0.857 750 Q CB -0.032 28.803 28.738 0.161 0.000 0.929 750 Q HN 0.929 nan 8.270 nan 0.000 0.453 751 L N 0.518 121.815 121.223 0.122 0.000 2.187 751 L HA -0.155 4.182 4.340 -0.004 0.000 0.213 751 L C 2.178 179.127 176.870 0.132 0.000 1.100 751 L CA 1.632 56.547 54.840 0.125 0.000 0.765 751 L CB -0.352 41.960 42.059 0.420 0.000 0.904 751 L HN 0.264 nan 8.230 nan 0.000 0.437 752 A N 0.218 123.100 122.820 0.103 0.000 1.840 752 A HA -0.159 4.159 4.320 -0.004 0.000 0.214 752 A C 2.197 179.819 177.584 0.064 0.000 1.198 752 A CA 1.399 53.486 52.037 0.082 0.000 0.608 752 A CB -0.488 18.548 19.000 0.061 0.000 0.839 752 A HN 0.422 nan 8.150 nan 0.000 0.443 753 R N -0.185 120.340 120.500 0.043 0.000 2.103 753 R HA -0.106 4.232 4.340 -0.004 0.000 0.242 753 R C 1.733 178.035 176.300 0.003 0.000 1.142 753 R CA 1.809 57.922 56.100 0.023 0.000 0.960 753 R CB -0.732 29.578 30.300 0.016 0.000 0.858 753 R HN 0.569 nan 8.270 nan 0.000 0.439 754 I N 0.424 120.981 120.570 -0.021 0.000 2.676 754 I HA -0.161 4.007 4.170 -0.004 0.000 0.259 754 I C 2.329 178.433 176.117 -0.023 0.000 1.194 754 I CA 0.877 62.117 61.300 -0.100 0.000 1.473 754 I CB -0.100 37.764 38.000 -0.226 0.000 1.096 754 I HN 0.138 nan 8.210 nan 0.000 0.443 755 E N 1.168 121.457 120.200 0.149 0.000 2.016 755 E HA -0.200 4.147 4.350 -0.004 0.000 0.190 755 E C 1.982 178.668 176.600 0.143 0.000 0.985 755 E CA 1.426 57.985 56.400 0.266 0.000 0.802 755 E CB -0.151 29.660 29.700 0.184 0.000 0.762 755 E HN 0.568 nan 8.360 nan 0.000 0.448 756 E N 0.372 120.621 120.200 0.081 0.000 2.409 756 E HA -0.080 4.268 4.350 -0.004 0.000 0.198 756 E C 1.835 178.455 176.600 0.033 0.000 1.024 756 E CA 0.810 57.242 56.400 0.054 0.000 0.861 756 E CB -0.198 29.527 29.700 0.042 0.000 0.788 756 E HN 0.144 nan 8.360 nan 0.000 0.521 757 A N 2.599 125.426 122.820 0.010 0.000 1.883 757 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 757 A C 2.278 179.857 177.584 -0.009 0.000 1.186 757 A CA 2.213 54.235 52.037 -0.024 0.000 0.624 757 A CB -0.354 18.608 19.000 -0.064 0.000 0.822 757 A HN 0.384 nan 8.150 nan 0.000 0.444 758 R N -0.734 119.776 120.500 0.017 0.000 2.344 758 R HA 0.299 4.637 4.340 -0.004 0.000 0.209 758 R C 1.638 177.995 176.300 0.094 0.000 0.886 758 R CA 0.810 56.943 56.100 0.056 0.000 1.040 758 R CB -0.402 29.935 30.300 0.062 0.000 1.114 758 R HN 0.577 nan 8.270 nan 0.000 0.547 759 E N 1.663 121.923 120.200 0.099 0.000 2.001 759 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 759 E C 0.223 176.861 176.600 0.063 0.000 1.002 759 E CA 1.128 57.581 56.400 0.090 0.000 0.819 759 E CB 0.061 29.811 29.700 0.083 0.000 0.769 759 E HN 0.348 nan 8.360 nan 0.000 0.454 760 Q N 0.829 120.658 119.800 0.049 0.000 3.181 760 Q HA 0.126 4.464 4.340 -0.004 0.000 0.293 760 Q C -0.653 175.367 176.000 0.032 0.000 1.406 760 Q CA 0.082 55.907 55.803 0.037 0.000 1.026 760 Q CB 0.392 29.148 28.738 0.030 0.000 1.630 760 Q HN 0.046 nan 8.270 nan 0.000 0.553 761 R N 2.235 122.758 120.500 0.039 0.000 2.402 761 R HA 0.135 4.473 4.340 -0.004 0.000 0.290 761 R C -0.705 175.615 176.300 0.034 0.000 1.321 761 R CA -0.261 55.860 56.100 0.035 0.000 1.283 761 R CB 0.309 30.635 30.300 0.044 0.000 1.111 761 R HN 0.314 nan 8.270 nan 0.000 0.578 762 L N 2.344 123.581 121.223 0.024 0.000 2.591 762 L HA 0.120 4.458 4.340 -0.004 0.000 0.228 762 L C 2.078 178.959 176.870 0.018 0.000 1.133 762 L CA 0.553 55.405 54.840 0.019 0.000 0.880 762 L CB -0.900 41.165 42.059 0.010 0.000 1.033 762 L HN 0.606 nan 8.230 nan 0.000 0.450 763 E N 1.230 121.443 120.200 0.022 0.000 2.051 763 E HA -0.145 4.203 4.350 -0.004 0.000 0.192 763 E C 0.941 177.562 176.600 0.036 0.000 0.991 763 E CA 1.716 58.131 56.400 0.026 0.000 0.799 763 E CB 0.502 30.218 29.700 0.027 0.000 0.748 763 E HN 0.480 nan 8.360 nan 0.000 0.449 764 S N 0.284 116.007 115.700 0.038 0.000 2.819 764 S HA 0.091 4.559 4.470 -0.004 0.000 0.249 764 S C 1.027 175.646 174.600 0.033 0.000 1.030 764 S CA -0.363 57.862 58.200 0.042 0.000 1.052 764 S CB 0.111 63.338 63.200 0.044 0.000 1.017 764 S HN 0.185 nan 8.310 nan 0.000 0.576 765 N N 2.618 121.338 118.700 0.034 0.000 2.188 765 N HA -0.130 4.608 4.740 -0.004 0.000 0.184 765 N C 0.982 176.508 175.510 0.027 0.000 1.018 765 N CA 1.698 54.770 53.050 0.038 0.000 0.858 765 N CB 0.106 38.620 38.487 0.044 0.000 0.989 765 N HN 0.596 nan 8.380 nan 0.000 0.426 766 E N -1.387 118.826 120.200 0.021 0.000 2.767 766 E HA 0.195 4.542 4.350 -0.004 0.000 0.192 766 E C -2.321 174.285 176.600 0.010 0.000 0.938 766 E CA -0.415 55.993 56.400 0.014 0.000 1.312 766 E CB 0.541 30.248 29.700 0.012 0.000 1.072 766 E HN 0.251 nan 8.360 nan 0.000 0.511 767 P HA 0.271 nan 4.420 nan 0.000 0.254 767 P C -2.476 174.840 177.300 0.028 0.000 1.494 767 P CA -0.373 62.729 63.100 0.003 0.000 0.961 767 P CB -0.070 31.626 31.700 -0.006 0.000 1.493 768 P HA 0.280 nan 4.420 nan 0.000 0.238 768 P C 0.475 177.801 177.300 0.043 0.000 1.758 768 P CA -0.330 62.816 63.100 0.077 0.000 1.142 768 P CB 0.637 32.386 31.700 0.081 0.000 1.722 769 M N 0.597 120.218 119.600 0.034 0.000 2.304 769 M HA 0.202 4.680 4.480 -0.004 0.000 0.281 769 M C -0.674 175.654 176.300 0.048 0.000 1.014 769 M CA 0.698 56.018 55.300 0.032 0.000 1.054 769 M CB 0.401 33.009 32.600 0.014 0.000 1.551 769 M HN -0.193 nan 8.290 nan 0.000 0.548 770 D N 0.390 120.818 120.400 0.046 0.000 2.369 770 D HA 0.184 4.822 4.640 -0.004 0.000 0.211 770 D C 1.117 177.425 176.300 0.013 0.000 1.077 770 D CA 0.324 54.325 54.000 0.001 0.000 0.842 770 D CB 0.042 40.810 40.800 -0.052 0.000 0.947 770 D HN 0.369 nan 8.370 nan 0.000 0.509 771 F N 0.963 120.897 119.950 -0.026 0.000 2.220 771 F HA 0.081 4.606 4.527 -0.004 0.000 0.290 771 F C 0.331 176.107 175.800 -0.040 0.000 1.080 771 F CA 0.572 58.554 58.000 -0.029 0.000 1.318 771 F CB 0.795 39.779 39.000 -0.027 0.000 1.063 771 F HN -0.234 nan 8.300 nan 0.000 0.498 772 D N 0.617 121.142 120.400 0.209 0.000 2.441 772 D HA 0.115 4.753 4.640 -0.004 0.000 0.287 772 D C -0.672 175.638 176.300 0.016 0.000 1.198 772 D CA -0.039 54.003 54.000 0.070 0.000 0.894 772 D CB 0.653 41.457 40.800 0.005 0.000 1.070 772 D HN 0.222 nan 8.370 nan 0.000 0.499 773 D N 0.697 121.103 120.400 0.010 0.000 2.360 773 D HA -0.060 4.578 4.640 -0.004 0.000 0.289 773 D C 1.273 177.560 176.300 -0.021 0.000 1.183 773 D CA -0.184 53.817 54.000 0.002 0.000 1.082 773 D CB 0.914 41.714 40.800 0.000 0.000 1.146 773 D HN 0.228 nan 8.370 nan 0.000 0.545 774 D N 0.646 121.039 120.400 -0.011 0.000 2.392 774 D HA -0.129 4.509 4.640 -0.004 0.000 0.228 774 D C 1.870 178.158 176.300 -0.020 0.000 1.003 774 D CA 0.090 54.083 54.000 -0.011 0.000 0.917 774 D CB -0.369 40.440 40.800 0.015 0.000 0.890 774 D HN 0.206 nan 8.370 nan 0.000 0.532 775 I N 1.433 121.988 120.570 -0.026 0.000 2.236 775 I HA -0.146 4.022 4.170 -0.004 0.000 0.249 775 I C -1.306 174.760 176.117 -0.085 0.000 1.102 775 I CA 0.577 61.856 61.300 -0.035 0.000 1.365 775 I CB -1.062 36.926 38.000 -0.019 0.000 1.051 775 I HN 0.051 nan 8.210 nan 0.000 0.420 776 P HA -0.019 nan 4.420 nan 0.000 0.268 776 P C 0.139 177.208 177.300 -0.385 0.000 1.205 776 P CA -0.081 62.782 63.100 -0.395 0.000 0.771 776 P CB -0.004 31.444 31.700 -0.420 0.000 0.858 777 F N 0.000 119.956 119.950 0.011 0.000 2.286 777 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 777 F CA 0.000 58.005 58.000 0.008 0.000 1.383 777 F CB 0.000 39.004 39.000 0.006 0.000 1.145 777 F HN 0.000 nan 8.300 nan 0.000 0.574