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 3n5m_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKTKQTD ELLAKDEQYV WHGXRPFSPN STTVGAKAEG CWVEDIQGKR DATA SEQUENCE YLDGXSGLWC VNSGYGRKEL AEAAYKQLQT LSYFPXSQSH EPAIKLAEKL DATA SEQUENCE NEWLGGEYVI FFSNSGSEAN ETAFKIARQY YAQKGEPHRY KFXSRYRGYH DATA SEQUENCE GNTXATXAAT GQAQRRYQYE PFASGFLHVT PPDCYRXPGI ERENIYDVEC DATA SEQUENCE VKEVDRVXTW ELSETIAAFI XEPIITGGGI LXAPQDYXKA VHETCQKHGA DATA SEQUENCE LLISDEVICG FGRTGKAFGF XNYDVKPDII TXAKGITSAY LPLSATAVKR DATA SEQUENCE EIYEAFKGKG EYEFFRHINT FGGNPAACAL ALKNLEIIEN ENLIERSAQX DATA SEQUENCE GSLLLEQLKE EIGEHPLVGD IRGKGLLVGI ELVNDKETKE PIDNDKIASV DATA SEQUENCE VNACKEKGLI IGRNGXTTAG YNNILTLAPP LVISSEEIAF VIGTLKTAXE DATA SEQUENCE RI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.593 174.600 -0.012 0.000 1.055 -2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 -2 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 -1 N N 1.342 120.034 118.700 -0.013 0.000 2.166 -1 N HA 0.101 4.841 4.740 -0.000 0.000 0.186 -1 N C 0.964 176.468 175.510 -0.010 0.000 1.019 -1 N CA 1.684 54.726 53.050 -0.013 0.000 0.856 -1 N CB -0.528 37.950 38.487 -0.014 0.000 0.993 -1 N HN 1.007 nan 8.380 nan 0.000 0.426 3 T N 1.465 116.017 114.554 -0.004 0.000 2.746 3 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 3 T C 1.529 176.229 174.700 -0.001 0.000 1.039 3 T CA 1.902 64.000 62.100 -0.003 0.000 1.142 3 T CB -0.121 68.745 68.868 -0.004 0.000 0.866 3 T HN 0.039 nan 8.240 nan 0.000 0.444 4 K N 1.442 121.841 120.400 -0.000 0.000 2.057 4 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 4 K C 2.329 178.932 176.600 0.005 0.000 1.049 4 K CA 1.468 57.757 56.287 0.002 0.000 0.931 4 K CB -0.387 32.114 32.500 0.002 0.000 0.714 4 K HN 0.374 nan 8.250 nan 0.000 0.440 5 Q N -0.727 119.076 119.800 0.005 0.000 2.124 5 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 5 Q C 1.934 177.940 176.000 0.010 0.000 0.977 5 Q CA 1.971 57.778 55.803 0.008 0.000 0.850 5 Q CB -0.120 28.621 28.738 0.005 0.000 0.901 5 Q HN 0.348 nan 8.270 nan 0.000 0.429 6 T N 0.983 115.541 114.554 0.007 0.000 2.708 6 T HA -0.144 4.205 4.350 -0.000 0.000 0.266 6 T C 1.021 175.726 174.700 0.008 0.000 1.037 6 T CA 1.604 63.709 62.100 0.008 0.000 1.146 6 T CB -0.289 68.582 68.868 0.004 0.000 0.865 6 T HN 0.252 nan 8.240 nan 0.000 0.435 7 D N 0.943 121.346 120.400 0.006 0.000 2.117 7 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 7 D C 2.261 178.567 176.300 0.011 0.000 0.987 7 D CA 0.939 54.942 54.000 0.004 0.000 0.829 7 D CB -0.217 40.584 40.800 0.002 0.000 0.961 7 D HN 0.492 nan 8.370 nan 0.000 0.460 8 E N -0.312 119.897 120.200 0.016 0.000 2.077 8 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 8 E C 1.916 178.539 176.600 0.037 0.000 0.989 8 E CA 0.364 56.780 56.400 0.026 0.000 0.800 8 E CB -0.030 29.686 29.700 0.026 0.000 0.746 8 E HN 0.115 nan 8.360 nan 0.000 0.452 9 L N 0.761 122.004 121.223 0.034 0.000 2.056 9 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 9 L C 2.112 179.011 176.870 0.048 0.000 1.078 9 L CA 1.414 56.281 54.840 0.045 0.000 0.749 9 L CB -0.366 41.714 42.059 0.035 0.000 0.901 9 L HN 0.136 nan 8.230 nan 0.000 0.433 10 L N -1.276 119.964 121.223 0.028 0.000 2.083 10 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 10 L C 2.590 179.469 176.870 0.015 0.000 1.083 10 L CA 1.126 55.977 54.840 0.017 0.000 0.752 10 L CB -0.803 41.253 42.059 -0.005 0.000 0.899 10 L HN 0.310 nan 8.230 nan 0.000 0.433 11 A N 0.083 122.910 122.820 0.012 0.000 1.902 11 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 11 A C 2.328 179.906 177.584 -0.010 0.000 1.181 11 A CA 1.613 53.648 52.037 -0.003 0.000 0.623 11 A CB -0.315 18.686 19.000 0.001 0.000 0.818 11 A HN 0.298 nan 8.150 nan 0.000 0.443 12 K N -0.670 119.762 120.400 0.053 0.000 2.057 12 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 12 K C 1.817 178.498 176.600 0.136 0.000 1.049 12 K CA 1.614 57.985 56.287 0.141 0.000 0.931 12 K CB -0.235 32.406 32.500 0.234 0.000 0.714 12 K HN 0.629 nan 8.250 nan 0.000 0.440 13 D N 0.814 121.283 120.400 0.115 0.000 2.117 13 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 13 D C 1.944 178.303 176.300 0.099 0.000 0.987 13 D CA 1.299 55.383 54.000 0.140 0.000 0.829 13 D CB 0.154 41.048 40.800 0.158 0.000 0.961 13 D HN 0.245 nan 8.370 nan 0.000 0.460 14 E N -0.083 120.141 120.200 0.039 0.000 2.077 14 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 14 E C 2.117 178.698 176.600 -0.031 0.000 0.989 14 E CA 1.012 57.431 56.400 0.032 0.000 0.800 14 E CB -0.153 29.549 29.700 0.003 0.000 0.746 14 E HN 0.402 nan 8.360 nan 0.000 0.452 15 Q N -1.186 118.492 119.800 -0.203 0.000 2.119 15 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 15 Q C 0.900 176.615 176.000 -0.474 0.000 0.972 15 Q CA 1.609 57.128 55.803 -0.475 0.000 0.847 15 Q CB 0.088 28.292 28.738 -0.889 0.000 0.903 15 Q HN 0.419 nan 8.270 nan 0.000 0.433 16 Y N -1.803 118.519 120.300 0.038 0.000 2.430 16 Y HA 0.304 4.853 4.550 -0.000 0.000 0.254 16 Y C -0.100 175.816 175.900 0.027 0.000 1.088 16 Y CA -0.478 57.642 58.100 0.033 0.000 1.267 16 Y CB 1.119 39.598 38.460 0.031 0.000 1.204 16 Y HN -0.191 nan 8.280 nan 0.000 0.515 17 V N 0.629 120.611 119.914 0.113 0.000 2.435 17 V HA 0.162 4.282 4.120 -0.000 0.000 0.290 17 V C -0.885 175.132 176.094 -0.128 0.000 1.030 17 V CA -0.994 61.292 62.300 -0.022 0.000 0.881 17 V CB 1.755 33.505 31.823 -0.121 0.000 0.983 17 V HN 0.195 nan 8.190 nan 0.000 0.445 18 W N 5.544 126.708 121.300 -0.228 0.000 2.349 18 W HA 0.461 5.121 4.660 -0.000 0.000 0.309 18 W C -0.386 175.992 176.519 -0.236 0.000 1.083 18 W CA -0.604 56.651 57.345 -0.149 0.000 1.224 18 W CB 0.637 30.081 29.460 -0.028 0.000 1.256 18 W HN 0.611 nan 8.180 nan 0.000 0.461 19 H N 3.965 123.329 119.070 0.491 0.000 2.489 19 H HA 0.316 4.872 4.556 -0.000 0.000 0.322 19 H C 0.787 176.324 175.328 0.349 0.000 1.091 19 H CA -0.164 56.074 56.048 0.316 0.000 1.291 19 H CB 1.032 30.897 29.762 0.171 0.000 1.436 19 H HN 0.533 nan 8.280 nan 0.000 0.480 23 P HA 0.106 nan 4.420 nan 0.000 0.269 23 P C -1.096 176.277 177.300 0.121 0.000 1.215 23 P CA -0.339 62.830 63.100 0.116 0.000 0.780 23 P CB 0.247 31.992 31.700 0.074 0.000 0.898 24 F N 2.110 122.064 119.950 0.007 0.000 2.439 24 F HA 0.314 4.841 4.527 -0.000 0.000 0.356 24 F C -0.135 175.653 175.800 -0.019 0.000 1.161 24 F CA -0.205 57.786 58.000 -0.016 0.000 1.151 24 F CB 0.025 38.992 39.000 -0.054 0.000 1.222 24 F HN 0.217 nan 8.300 nan 0.000 0.558 25 S N 6.708 122.100 115.700 -0.514 0.000 2.204 25 S HA 0.307 4.777 4.470 -0.000 0.000 0.147 25 S C -2.136 172.185 174.600 -0.466 0.000 1.711 25 S CA -1.007 56.936 58.200 -0.429 0.000 1.274 25 S CB 0.660 63.744 63.200 -0.194 0.000 1.257 25 S HN 0.493 nan 8.310 nan 0.000 0.404 26 P HA -0.097 nan 4.420 nan 0.000 0.217 26 P C 0.893 178.049 177.300 -0.239 0.000 1.150 26 P CA 1.166 64.003 63.100 -0.438 0.000 0.832 26 P CB 0.005 31.446 31.700 -0.432 0.000 0.787 27 N N -0.030 118.548 118.700 -0.204 0.000 2.166 27 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 27 N C 1.815 177.258 175.510 -0.112 0.000 1.019 27 N CA 1.123 54.099 53.050 -0.124 0.000 0.856 27 N CB -0.998 37.433 38.487 -0.094 0.000 0.993 27 N HN 0.110 nan 8.380 nan 0.000 0.426 28 S N 0.037 115.656 115.700 -0.135 0.000 2.507 28 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 28 S C 0.529 175.051 174.600 -0.131 0.000 0.988 28 S CA 0.395 58.526 58.200 -0.115 0.000 0.944 28 S CB -0.206 62.925 63.200 -0.115 0.000 0.762 28 S HN 0.338 nan 8.310 nan 0.000 0.526 29 T N 3.194 117.649 114.554 -0.166 0.000 2.928 29 T HA 0.098 4.448 4.350 -0.000 0.000 0.305 29 T C 0.197 174.821 174.700 -0.127 0.000 1.035 29 T CA 0.487 62.471 62.100 -0.195 0.000 1.145 29 T CB 0.610 69.336 68.868 -0.237 0.000 0.963 29 T HN 0.043 nan 8.240 nan 0.000 0.545 30 T N 3.506 117.980 114.554 -0.134 0.000 2.756 30 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 30 T C 0.018 174.676 174.700 -0.070 0.000 0.985 30 T CA -0.591 61.453 62.100 -0.093 0.000 0.955 30 T CB 0.729 69.511 68.868 -0.143 0.000 0.930 30 T HN 0.346 nan 8.240 nan 0.000 0.451 31 V N 3.737 123.634 119.914 -0.029 0.000 2.334 31 V HA 0.473 4.592 4.120 -0.000 0.000 0.267 31 V C 1.162 177.254 176.094 -0.004 0.000 1.040 31 V CA -0.941 61.355 62.300 -0.007 0.000 0.866 31 V CB 0.827 32.657 31.823 0.011 0.000 1.019 31 V HN 1.011 nan 8.190 nan 0.000 0.468 32 G N 3.195 111.986 108.800 -0.015 0.000 2.380 32 G HA2 0.412 4.372 3.960 -0.000 0.000 0.242 32 G HA3 0.412 4.372 3.960 -0.000 0.000 0.242 32 G C 0.681 175.573 174.900 -0.012 0.000 1.298 32 G CA 0.450 45.536 45.100 -0.022 0.000 0.878 32 G HN 0.966 nan 8.290 nan 0.000 0.542 33 A N 2.242 125.054 122.820 -0.014 0.000 1.988 33 A HA 0.518 4.838 4.320 -0.000 0.000 0.198 33 A C 0.991 178.560 177.584 -0.024 0.000 1.507 33 A CA 1.213 53.242 52.037 -0.013 0.000 0.901 33 A CB 0.468 19.465 19.000 -0.004 0.000 1.007 33 A HN 0.808 nan 8.150 nan 0.000 0.502 34 K N -2.532 117.846 120.400 -0.036 0.000 2.617 34 K HA 0.790 5.110 4.320 -0.000 0.000 0.293 34 K C -1.103 175.449 176.600 -0.080 0.000 1.034 34 K CA -0.431 55.830 56.287 -0.044 0.000 0.884 34 K CB 1.278 33.762 32.500 -0.026 0.000 1.541 34 K HN 0.943 nan 8.250 nan 0.000 0.409 35 A N 0.386 123.165 122.820 -0.069 0.000 2.597 35 A HA 0.671 4.991 4.320 -0.000 0.000 0.292 35 A C -2.002 175.602 177.584 0.034 0.000 1.057 35 A CA -0.438 51.527 52.037 -0.121 0.000 0.674 35 A CB 2.045 20.776 19.000 -0.447 0.000 1.278 35 A HN 0.782 nan 8.150 nan 0.000 0.416 36 E N -0.128 120.133 120.200 0.100 0.000 2.397 36 E HA 0.522 4.871 4.350 -0.000 0.000 0.293 36 E C 0.434 177.188 176.600 0.257 0.000 0.930 36 E CA 1.144 57.648 56.400 0.173 0.000 0.793 36 E CB 1.080 30.836 29.700 0.094 0.000 1.259 36 E HN 2.475 nan 8.360 nan 0.000 0.406 37 G N 2.801 111.770 108.800 0.281 0.000 2.595 37 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.297 37 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.297 37 G C 0.968 176.069 174.900 0.334 0.000 1.181 37 G CA 0.255 45.519 45.100 0.273 0.000 0.963 37 G HN 0.896 nan 8.290 nan 0.000 0.541 38 C N 0.181 119.653 119.300 0.286 0.000 3.038 38 C HA 0.487 4.947 4.460 -0.000 0.000 0.279 38 C C 0.150 175.075 174.990 -0.108 0.000 1.276 38 C CA -0.542 58.533 59.018 0.094 0.000 1.697 38 C CB -1.246 26.432 27.740 -0.104 0.000 2.032 38 C HN 0.354 nan 8.230 nan 0.000 0.636 39 W N 0.851 122.167 121.300 0.026 0.000 2.573 39 W HA 0.600 5.260 4.660 -0.000 0.000 0.326 39 W C -0.111 176.289 176.519 -0.198 0.000 1.049 39 W CA -0.618 56.687 57.345 -0.067 0.000 1.220 39 W CB 0.846 30.258 29.460 -0.079 0.000 1.373 39 W HN -0.067 nan 8.180 nan 0.000 0.507 40 V N -0.486 119.435 119.914 0.012 0.000 2.919 40 V HA 0.736 4.856 4.120 -0.000 0.000 0.316 40 V C -0.825 175.328 176.094 0.100 0.000 1.077 40 V CA -1.199 61.026 62.300 -0.126 0.000 0.977 40 V CB 1.925 33.571 31.823 -0.294 0.000 1.039 40 V HN 0.644 nan 8.190 nan 0.000 0.441 41 E N 1.206 121.434 120.200 0.047 0.000 2.292 41 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 41 E C -1.562 175.086 176.600 0.081 0.000 0.881 41 E CA -0.669 55.784 56.400 0.087 0.000 0.754 41 E CB 2.230 31.939 29.700 0.014 0.000 1.201 41 E HN 1.032 nan 8.360 nan 0.000 0.425 42 D N 2.888 123.372 120.400 0.139 0.000 2.466 42 D HA 0.094 4.734 4.640 -0.000 0.000 0.262 42 D C 1.567 177.893 176.300 0.043 0.000 1.177 42 D CA -0.368 53.689 54.000 0.094 0.000 1.035 42 D CB 0.428 41.317 40.800 0.148 0.000 1.105 42 D HN 0.561 nan 8.370 nan 0.000 0.551 43 I N -3.618 116.969 120.570 0.029 0.000 2.454 43 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 43 I C 1.515 177.638 176.117 0.010 0.000 1.156 43 I CA 0.989 62.297 61.300 0.014 0.000 1.433 43 I CB -0.433 37.574 38.000 0.012 0.000 1.082 43 I HN 0.129 nan 8.210 nan 0.000 0.432 44 Q N 1.520 121.330 119.800 0.017 0.000 2.444 44 Q HA 0.123 4.463 4.340 -0.000 0.000 0.206 44 Q C 1.673 177.670 176.000 -0.006 0.000 0.948 44 Q CA 0.919 56.726 55.803 0.006 0.000 0.946 44 Q CB 0.516 29.260 28.738 0.010 0.000 1.027 44 Q HN 0.812 nan 8.270 nan 0.000 0.513 45 G N 0.883 109.680 108.800 -0.005 0.000 2.176 45 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.232 45 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.232 45 G C 0.222 175.088 174.900 -0.057 0.000 0.986 45 G CA 0.249 45.332 45.100 -0.028 0.000 0.643 45 G HN 0.289 nan 8.290 nan 0.000 0.522 46 K N 1.239 121.601 120.400 -0.064 0.000 2.350 46 K HA 0.428 4.747 4.320 -0.000 0.000 0.279 46 K C 1.043 177.481 176.600 -0.269 0.000 1.027 46 K CA -0.416 55.758 56.287 -0.189 0.000 0.969 46 K CB 0.239 32.603 32.500 -0.227 0.000 0.954 46 K HN 0.583 nan 8.250 nan 0.000 0.474 47 R N 2.518 122.820 120.500 -0.332 0.000 2.664 47 R HA 0.369 4.709 4.340 -0.000 0.000 0.286 47 R C -1.254 174.891 176.300 -0.258 0.000 0.967 47 R CA -0.790 55.206 56.100 -0.173 0.000 0.933 47 R CB 0.846 31.128 30.300 -0.030 0.000 1.146 47 R HN 0.403 nan 8.270 nan 0.000 0.468 48 Y N 0.994 121.436 120.300 0.236 0.000 2.492 48 Y HA 0.306 4.855 4.550 -0.000 0.000 0.346 48 Y C -0.575 175.275 175.900 -0.083 0.000 0.997 48 Y CA -1.358 56.826 58.100 0.141 0.000 1.025 48 Y CB 1.952 40.423 38.460 0.019 0.000 1.263 48 Y HN 0.470 nan 8.280 nan 0.000 0.454 49 L N 3.489 124.485 121.223 -0.379 0.000 2.361 49 L HA 0.231 4.571 4.340 -0.000 0.000 0.278 49 L C -0.085 176.596 176.870 -0.315 0.000 1.113 49 L CA 0.128 54.427 54.840 -0.902 0.000 0.849 49 L CB 0.151 41.642 42.059 -0.947 0.000 1.155 49 L HN 0.590 nan 8.230 nan 0.000 0.452 50 D N 4.548 124.791 120.400 -0.261 0.000 2.453 50 D HA 0.268 4.908 4.640 -0.000 0.000 0.223 50 D C 0.421 176.655 176.300 -0.109 0.000 1.183 50 D CA 0.089 54.021 54.000 -0.114 0.000 0.933 50 D CB 0.452 41.251 40.800 -0.002 0.000 1.038 50 D HN 0.679 nan 8.370 nan 0.000 0.513 54 G N 2.148 110.987 108.800 0.065 0.000 3.879 54 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.318 54 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.318 54 G C -0.135 174.749 174.900 -0.026 0.000 1.344 54 G CA 0.561 45.697 45.100 0.060 0.000 1.024 54 G HN 0.702 nan 8.290 nan 0.000 0.681 55 L N -0.331 120.902 121.223 0.017 0.000 2.529 55 L HA 0.413 4.753 4.340 -0.000 0.000 0.246 55 L C -0.212 176.807 176.870 0.248 0.000 1.394 55 L CA -0.363 54.504 54.840 0.044 0.000 0.906 55 L CB 0.291 42.451 42.059 0.169 0.000 1.170 55 L HN 0.768 nan 8.230 nan 0.000 0.501 56 W N -0.213 121.104 121.300 0.027 0.000 4.233 56 W HA -0.336 4.323 4.660 -0.000 0.000 0.328 56 W C 1.283 177.824 176.519 0.038 0.000 1.212 56 W CA 0.714 58.079 57.345 0.034 0.000 0.752 56 W CB -2.334 27.154 29.460 0.046 0.000 2.277 56 W HN 0.647 nan 8.180 nan 0.000 1.465 57 C N -5.990 113.420 119.300 0.184 0.000 3.685 57 C HA 0.481 4.941 4.460 -0.000 0.000 0.513 57 C C 1.121 176.134 174.990 0.038 0.000 1.448 57 C CA 0.384 59.478 59.018 0.127 0.000 2.275 57 C CB -0.485 27.331 27.740 0.127 0.000 3.373 57 C HN -0.022 nan 8.230 nan 0.000 0.627 58 V N 4.377 124.272 119.914 -0.031 0.000 1.973 58 V HA 0.138 4.258 4.120 -0.000 0.000 0.255 58 V C 0.839 176.870 176.094 -0.104 0.000 1.605 58 V CA 0.565 62.781 62.300 -0.141 0.000 1.542 58 V CB -1.224 30.312 31.823 -0.479 0.000 1.504 58 V HN 0.460 nan 8.190 nan 0.000 0.505 59 N N 1.375 120.056 118.700 -0.031 0.000 2.120 59 N HA -0.116 4.623 4.740 -0.000 0.000 0.188 59 N C 1.863 177.364 175.510 -0.016 0.000 1.024 59 N CA 1.525 54.574 53.050 -0.001 0.000 0.852 59 N CB -0.060 38.449 38.487 0.036 0.000 1.003 59 N HN 0.474 nan 8.380 nan 0.000 0.424 60 S N -0.540 115.134 115.700 -0.042 0.000 2.593 60 S HA 0.352 4.821 4.470 -0.000 0.000 0.217 60 S C 0.827 175.416 174.600 -0.018 0.000 0.966 60 S CA 0.319 58.497 58.200 -0.037 0.000 0.914 60 S CB -0.231 62.917 63.200 -0.086 0.000 0.776 60 S HN 0.661 nan 8.310 nan 0.000 0.523 61 G N 0.528 109.299 108.800 -0.048 0.000 2.746 61 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.685 61 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.685 61 G C -0.841 174.046 174.900 -0.022 0.000 1.350 61 G CA -1.029 44.051 45.100 -0.034 0.000 0.837 61 G HN 0.243 nan 8.290 nan 0.000 0.564 62 Y N 0.086 120.473 120.300 0.146 0.000 2.326 62 Y HA 0.450 5.000 4.550 -0.000 0.000 0.324 62 Y C 1.696 177.693 175.900 0.162 0.000 1.291 62 Y CA 1.050 59.233 58.100 0.138 0.000 1.348 62 Y CB 1.437 39.931 38.460 0.057 0.000 1.294 62 Y HN 2.100 nan 8.280 nan 0.000 0.525 63 G N 0.953 109.948 108.800 0.325 0.000 2.143 63 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 63 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 63 G C -0.065 174.958 174.900 0.205 0.000 0.991 63 G CA -0.659 44.573 45.100 0.219 0.000 0.689 63 G HN 0.382 nan 8.290 nan 0.000 0.522 64 R N 0.520 121.193 120.500 0.288 0.000 2.351 64 R HA 0.207 4.547 4.340 -0.000 0.000 0.321 64 R C 1.470 177.840 176.300 0.117 0.000 1.182 64 R CA -0.269 55.911 56.100 0.134 0.000 1.011 64 R CB 0.663 30.937 30.300 -0.043 0.000 1.048 64 R HN 0.224 nan 8.270 nan 0.000 0.490 65 K N 2.155 122.601 120.400 0.077 0.000 2.097 65 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 65 K C 1.596 178.215 176.600 0.031 0.000 1.049 65 K CA 1.234 57.555 56.287 0.056 0.000 0.933 65 K CB 0.296 32.818 32.500 0.038 0.000 0.717 65 K HN 0.566 nan 8.250 nan 0.000 0.442 66 E N 1.288 121.491 120.200 0.005 0.000 2.204 66 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 66 E C 2.055 178.630 176.600 -0.041 0.000 0.989 66 E CA 0.835 57.227 56.400 -0.013 0.000 0.824 66 E CB -0.485 29.201 29.700 -0.023 0.000 0.756 66 E HN 0.287 nan 8.360 nan 0.000 0.477 67 L N 0.697 121.867 121.223 -0.089 0.000 2.095 67 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 67 L C 2.850 179.708 176.870 -0.020 0.000 1.080 67 L CA 0.908 55.654 54.840 -0.158 0.000 0.759 67 L CB -0.612 41.148 42.059 -0.497 0.000 0.914 67 L HN 0.147 nan 8.230 nan 0.000 0.439 68 A N 0.056 122.916 122.820 0.066 0.000 1.883 68 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 68 A C 2.194 179.831 177.584 0.088 0.000 1.186 68 A CA 1.615 53.709 52.037 0.095 0.000 0.624 68 A CB -0.388 18.661 19.000 0.083 0.000 0.822 68 A HN 0.365 nan 8.150 nan 0.000 0.444 69 E N -0.117 120.129 120.200 0.076 0.000 2.077 69 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 69 E C 2.376 179.039 176.600 0.104 0.000 0.989 69 E CA 1.244 57.716 56.400 0.120 0.000 0.800 69 E CB -0.656 29.091 29.700 0.078 0.000 0.746 69 E HN 0.595 nan 8.360 nan 0.000 0.452 70 A N 1.639 124.483 122.820 0.039 0.000 1.877 70 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 70 A C 2.447 180.039 177.584 0.013 0.000 1.186 70 A CA 2.220 54.260 52.037 0.005 0.000 0.620 70 A CB -0.622 18.358 19.000 -0.034 0.000 0.822 70 A HN 0.278 nan 8.150 nan 0.000 0.443 71 A N -1.482 121.360 122.820 0.037 0.000 1.877 71 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 71 A C 2.167 179.804 177.584 0.089 0.000 1.186 71 A CA 1.722 53.785 52.037 0.043 0.000 0.620 71 A CB -0.904 18.131 19.000 0.058 0.000 0.822 71 A HN 0.704 nan 8.150 nan 0.000 0.443 72 Y N 0.909 121.200 120.300 -0.016 0.000 2.128 72 Y HA -0.250 4.299 4.550 -0.000 0.000 0.284 72 Y C 2.353 178.241 175.900 -0.020 0.000 1.154 72 Y CA 2.294 60.385 58.100 -0.014 0.000 1.149 72 Y CB -0.438 38.018 38.460 -0.007 0.000 0.976 72 Y HN 0.372 nan 8.280 nan 0.000 0.505 73 K N -0.374 119.965 120.400 -0.102 0.000 2.057 73 K HA -0.295 4.025 4.320 -0.000 0.000 0.207 73 K C 2.239 178.740 176.600 -0.165 0.000 1.049 73 K CA 1.823 57.986 56.287 -0.206 0.000 0.931 73 K CB -0.212 32.232 32.500 -0.093 0.000 0.714 73 K HN 0.338 nan 8.250 nan 0.000 0.440 74 Q N 0.977 120.717 119.800 -0.100 0.000 2.079 74 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 74 Q C 1.956 177.897 176.000 -0.098 0.000 0.974 74 Q CA 1.389 57.134 55.803 -0.096 0.000 0.840 74 Q CB -0.169 28.519 28.738 -0.084 0.000 0.898 74 Q HN 0.414 nan 8.270 nan 0.000 0.430 75 L N 0.126 121.304 121.223 -0.075 0.000 2.127 75 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 75 L C 2.288 179.109 176.870 -0.082 0.000 1.089 75 L CA 1.358 56.168 54.840 -0.050 0.000 0.757 75 L CB -0.296 41.772 42.059 0.015 0.000 0.899 75 L HN 0.338 nan 8.230 nan 0.000 0.434 76 Q N -1.371 118.329 119.800 -0.166 0.000 2.435 76 Q HA -0.070 4.270 4.340 -0.000 0.000 0.207 76 Q C 1.747 177.672 176.000 -0.125 0.000 0.956 76 Q CA 1.225 56.921 55.803 -0.178 0.000 0.917 76 Q CB 0.242 28.789 28.738 -0.317 0.000 0.997 76 Q HN 0.496 nan 8.270 nan 0.000 0.497 77 T N -0.002 114.484 114.554 -0.114 0.000 3.044 77 T HA 0.163 4.513 4.350 -0.000 0.000 0.237 77 T C -0.171 174.482 174.700 -0.078 0.000 1.001 77 T CA 0.272 62.316 62.100 -0.094 0.000 1.160 77 T CB 0.361 69.170 68.868 -0.098 0.000 0.889 77 T HN 0.000 nan 8.240 nan 0.000 0.442 78 L N 1.315 122.487 121.223 -0.084 0.000 2.639 78 L HA 0.432 4.772 4.340 -0.000 0.000 0.264 78 L C 0.797 177.625 176.870 -0.070 0.000 0.948 78 L CA -0.192 54.606 54.840 -0.070 0.000 0.912 78 L CB 1.412 43.404 42.059 -0.113 0.000 1.294 78 L HN 0.098 nan 8.230 nan 0.000 0.412 79 S N 3.729 119.428 115.700 -0.003 0.000 2.458 79 S HA 0.174 4.644 4.470 -0.000 0.000 0.223 79 S C 0.187 174.848 174.600 0.101 0.000 1.019 79 S CA 0.482 58.696 58.200 0.023 0.000 0.937 79 S CB -0.030 63.198 63.200 0.047 0.000 0.788 79 S HN 0.605 nan 8.310 nan 0.000 0.511 80 Y N -0.314 119.984 120.300 -0.003 0.000 2.513 80 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 80 Y C -1.952 174.066 175.900 0.198 0.000 1.055 80 Y CA -1.997 56.132 58.100 0.049 0.000 1.020 80 Y CB 1.686 40.187 38.460 0.069 0.000 1.301 80 Y HN 0.159 nan 8.280 nan 0.000 0.453 81 F N 7.152 126.565 119.950 -0.895 0.000 2.622 81 F HA 0.563 5.090 4.527 -0.000 0.000 0.318 81 F C -2.374 172.991 175.800 -0.726 0.000 1.135 81 F CA -1.731 55.923 58.000 -0.577 0.000 1.015 81 F CB 1.920 40.825 39.000 -0.159 0.000 1.275 81 F HN 0.369 nan 8.300 nan 0.000 0.457 85 Q N 1.666 121.466 119.800 0.001 0.000 2.270 85 Q HA 0.805 5.145 4.340 -0.000 0.000 0.167 85 Q C -0.260 175.812 176.000 0.120 0.000 1.023 85 Q CA -0.246 55.609 55.803 0.086 0.000 1.070 85 Q CB 0.726 29.550 28.738 0.142 0.000 1.504 85 Q HN 0.396 nan 8.270 nan 0.000 0.536 86 S N -1.349 114.479 115.700 0.214 0.000 2.661 86 S HA 0.656 5.126 4.470 -0.000 0.000 0.285 86 S C -1.735 172.894 174.600 0.049 0.000 1.138 86 S CA -0.593 57.634 58.200 0.045 0.000 0.855 86 S CB 0.867 64.048 63.200 -0.031 0.000 1.136 86 S HN 0.706 nan 8.310 nan 0.000 0.484 87 H N -1.021 118.029 119.070 -0.033 0.000 3.016 87 H HA 0.556 5.112 4.556 -0.000 0.000 0.362 87 H C 0.328 175.595 175.328 -0.102 0.000 1.233 87 H CA -0.781 55.188 56.048 -0.131 0.000 1.124 87 H CB 0.362 30.038 29.762 -0.143 0.000 1.850 87 H HN 0.493 nan 8.280 nan 0.000 0.549 88 E N 0.558 120.787 120.200 0.048 0.000 2.077 88 E HA -0.081 4.268 4.350 -0.000 0.000 0.193 88 E C -0.911 175.705 176.600 0.027 0.000 0.989 88 E CA 1.256 57.659 56.400 0.005 0.000 0.800 88 E CB -1.104 28.586 29.700 -0.016 0.000 0.746 88 E HN 0.511 nan 8.360 nan 0.000 0.452 89 P HA -0.192 nan 4.420 nan 0.000 0.215 89 P C 1.166 178.447 177.300 -0.031 0.000 1.153 89 P CA 1.880 65.012 63.100 0.054 0.000 0.853 89 P CB -0.017 31.720 31.700 0.062 0.000 0.788 90 A N -0.878 121.861 122.820 -0.134 0.000 1.898 90 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 90 A C 2.212 179.753 177.584 -0.071 0.000 1.181 90 A CA 1.369 53.191 52.037 -0.357 0.000 0.620 90 A CB -1.555 17.020 19.000 -0.709 0.000 0.819 90 A HN 0.109 nan 8.150 nan 0.000 0.442 91 I N -0.537 119.987 120.570 -0.078 0.000 2.202 91 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 91 I C 2.454 178.588 176.117 0.027 0.000 1.091 91 I CA 1.591 62.887 61.300 -0.008 0.000 1.368 91 I CB -0.274 37.708 38.000 -0.029 0.000 1.058 91 I HN 0.267 nan 8.210 nan 0.000 0.410 92 K N 0.285 120.692 120.400 0.012 0.000 2.057 92 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 92 K C 2.070 178.697 176.600 0.046 0.000 1.049 92 K CA 1.239 57.541 56.287 0.025 0.000 0.931 92 K CB -0.275 32.230 32.500 0.009 0.000 0.714 92 K HN 0.127 nan 8.250 nan 0.000 0.440 93 L N 1.051 122.300 121.223 0.043 0.000 2.056 93 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 93 L C 2.181 179.159 176.870 0.181 0.000 1.078 93 L CA 1.643 56.529 54.840 0.078 0.000 0.749 93 L CB -0.676 41.393 42.059 0.017 0.000 0.901 93 L HN 0.114 nan 8.230 nan 0.000 0.433 94 A N -0.723 122.254 122.820 0.261 0.000 1.908 94 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 94 A C 2.334 179.973 177.584 0.091 0.000 1.181 94 A CA 1.862 54.005 52.037 0.176 0.000 0.627 94 A CB -0.752 18.319 19.000 0.119 0.000 0.818 94 A HN 0.630 nan 8.150 nan 0.000 0.445 95 E N -0.431 119.821 120.200 0.086 0.000 2.077 95 E HA -0.269 4.080 4.350 -0.000 0.000 0.193 95 E C 2.016 178.686 176.600 0.118 0.000 0.989 95 E CA 1.613 58.062 56.400 0.082 0.000 0.800 95 E CB -0.087 29.652 29.700 0.066 0.000 0.746 95 E HN 0.397 nan 8.360 nan 0.000 0.452 96 K N 0.799 121.273 120.400 0.124 0.000 2.057 96 K HA -0.081 4.238 4.320 -0.000 0.000 0.206 96 K C 2.099 178.833 176.600 0.222 0.000 1.050 96 K CA 1.188 57.576 56.287 0.168 0.000 0.935 96 K CB -0.413 32.149 32.500 0.103 0.000 0.715 96 K HN 0.204 nan 8.250 nan 0.000 0.439 97 L N 0.599 121.915 121.223 0.154 0.000 2.083 97 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 97 L C 2.191 179.184 176.870 0.205 0.000 1.083 97 L CA 1.510 56.459 54.840 0.180 0.000 0.752 97 L CB -0.579 41.556 42.059 0.127 0.000 0.899 97 L HN 0.326 nan 8.230 nan 0.000 0.433 98 N N 0.209 119.006 118.700 0.161 0.000 2.166 98 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 98 N C 1.729 177.371 175.510 0.220 0.000 1.019 98 N CA 1.323 54.476 53.050 0.172 0.000 0.856 98 N CB 0.099 38.663 38.487 0.129 0.000 0.993 98 N HN 0.298 nan 8.380 nan 0.000 0.426 99 E N -1.109 119.236 120.200 0.241 0.000 2.051 99 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 99 E C 1.570 178.350 176.600 0.300 0.000 0.991 99 E CA 1.152 57.697 56.400 0.242 0.000 0.799 99 E CB -0.267 29.584 29.700 0.251 0.000 0.748 99 E HN 0.497 nan 8.360 nan 0.000 0.449 100 W N 1.008 122.402 121.300 0.156 0.000 2.363 100 W HA -0.095 4.565 4.660 -0.000 0.000 0.296 100 W C 1.990 178.670 176.519 0.268 0.000 1.212 100 W CA 0.829 58.306 57.345 0.219 0.000 1.260 100 W CB -0.393 29.255 29.460 0.312 0.000 1.131 100 W HN 0.054 nan 8.180 nan 0.000 0.530 101 L N -0.380 121.073 121.223 0.384 0.000 2.376 101 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 101 L C 2.016 179.050 176.870 0.274 0.000 1.133 101 L CA 1.065 56.007 54.840 0.170 0.000 0.816 101 L CB -0.931 41.020 42.059 -0.180 0.000 0.933 101 L HN 0.285 nan 8.230 nan 0.000 0.449 102 G N -0.585 108.363 108.800 0.247 0.000 2.157 102 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.248 102 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.248 102 G C 0.667 175.689 174.900 0.203 0.000 0.979 102 G CA 0.017 45.240 45.100 0.205 0.000 0.650 102 G HN 0.865 nan 8.290 nan 0.000 0.529 103 G N -1.258 107.702 108.800 0.268 0.000 2.814 103 G HA2 0.217 4.176 3.960 -0.000 0.000 0.677 103 G HA3 0.217 4.176 3.960 -0.000 0.000 0.677 103 G C -0.630 174.274 174.900 0.006 0.000 1.429 103 G CA 0.154 45.358 45.100 0.175 0.000 0.868 103 G HN 0.893 nan 8.290 nan 0.000 0.553 104 E N 0.101 120.146 120.200 -0.259 0.000 2.129 104 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 104 E C -0.848 175.531 176.600 -0.369 0.000 0.900 104 E CA -0.189 56.117 56.400 -0.157 0.000 0.755 104 E CB 1.273 30.904 29.700 -0.116 0.000 1.117 104 E HN 0.416 nan 8.360 nan 0.000 0.410 105 Y N 0.187 120.444 120.300 -0.070 0.000 2.576 105 Y HA 0.457 5.007 4.550 -0.000 0.000 0.346 105 Y C -0.035 175.765 175.900 -0.167 0.000 1.018 105 Y CA -1.007 57.020 58.100 -0.122 0.000 1.050 105 Y CB 1.817 40.196 38.460 -0.136 0.000 1.280 105 Y HN 0.090 nan 8.280 nan 0.000 0.474 106 V N 4.096 123.960 119.914 -0.083 0.000 2.495 106 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 106 V C -0.623 175.301 176.094 -0.283 0.000 1.031 106 V CA -0.806 61.321 62.300 -0.289 0.000 0.871 106 V CB 1.593 33.031 31.823 -0.641 0.000 0.988 106 V HN 0.448 nan 8.190 nan 0.000 0.432 107 I N 4.391 124.760 120.570 -0.335 0.000 2.354 107 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 107 I C -0.571 175.237 176.117 -0.516 0.000 0.989 107 I CA -0.423 60.611 61.300 -0.444 0.000 1.188 107 I CB 1.246 38.878 38.000 -0.614 0.000 1.342 107 I HN 0.544 nan 8.210 nan 0.000 0.457 108 F N 6.662 126.311 119.950 -0.502 0.000 2.427 108 F HA 0.535 5.062 4.527 -0.000 0.000 0.346 108 F C -0.656 174.942 175.800 -0.337 0.000 1.120 108 F CA -0.611 57.181 58.000 -0.346 0.000 1.033 108 F CB 0.913 39.803 39.000 -0.184 0.000 1.126 108 F HN 0.168 nan 8.300 nan 0.000 0.462 109 F N 3.632 123.390 119.950 -0.320 0.000 2.404 109 F HA 0.523 5.050 4.527 -0.000 0.000 0.345 109 F C 0.350 176.188 175.800 0.063 0.000 1.110 109 F CA -0.141 57.802 58.000 -0.095 0.000 1.130 109 F CB 1.334 40.255 39.000 -0.132 0.000 1.129 109 F HN 0.313 nan 8.300 nan 0.000 0.500 110 S N 1.805 117.716 115.700 0.353 0.000 2.627 110 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 110 S C 0.598 175.339 174.600 0.236 0.000 1.127 110 S CA -0.980 57.407 58.200 0.312 0.000 0.863 110 S CB 1.784 65.163 63.200 0.297 0.000 1.121 110 S HN 0.572 nan 8.310 nan 0.000 0.479 111 N N 1.530 120.357 118.700 0.211 0.000 2.106 111 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 111 N C 0.782 176.369 175.510 0.128 0.000 1.029 111 N CA 1.026 54.176 53.050 0.168 0.000 0.848 111 N CB -0.115 38.484 38.487 0.187 0.000 1.007 111 N HN 0.679 nan 8.380 nan 0.000 0.423 112 S N -1.558 114.214 115.700 0.119 0.000 2.677 112 S HA 0.618 5.088 4.470 -0.000 0.000 0.304 112 S C 1.184 175.829 174.600 0.075 0.000 1.108 112 S CA -0.462 57.794 58.200 0.092 0.000 0.944 112 S CB 1.806 65.054 63.200 0.079 0.000 1.127 112 S HN 0.130 nan 8.310 nan 0.000 0.511 113 G N 1.003 109.843 108.800 0.067 0.000 2.422 113 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 113 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 113 G C 1.290 176.178 174.900 -0.021 0.000 1.146 113 G CA 0.954 46.077 45.100 0.038 0.000 0.769 113 G HN 0.691 nan 8.290 nan 0.000 0.547 114 S N 0.539 116.228 115.700 -0.019 0.000 2.356 114 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 114 S C 2.140 176.691 174.600 -0.081 0.000 1.032 114 S CA 1.416 59.572 58.200 -0.074 0.000 1.005 114 S CB -0.239 62.934 63.200 -0.046 0.000 0.867 114 S HN 0.580 nan 8.310 nan 0.000 0.449 115 E N 1.089 121.282 120.200 -0.012 0.000 2.110 115 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 115 E C 2.338 178.929 176.600 -0.016 0.000 0.988 115 E CA 0.911 57.325 56.400 0.022 0.000 0.804 115 E CB -0.232 29.530 29.700 0.104 0.000 0.745 115 E HN 0.514 nan 8.360 nan 0.000 0.458 116 A N 1.686 124.491 122.820 -0.025 0.000 1.902 116 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 116 A C 1.873 179.329 177.584 -0.213 0.000 1.181 116 A CA 1.352 53.352 52.037 -0.062 0.000 0.623 116 A CB -0.342 18.645 19.000 -0.022 0.000 0.818 116 A HN 0.129 nan 8.150 nan 0.000 0.443 117 N N -0.030 118.490 118.700 -0.301 0.000 2.142 117 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 117 N C 1.628 176.580 175.510 -0.929 0.000 1.023 117 N CA 1.191 53.878 53.050 -0.605 0.000 0.852 117 N CB -0.354 37.791 38.487 -0.571 0.000 0.998 117 N HN 0.504 nan 8.380 nan 0.000 0.424 118 E N 0.325 120.192 120.200 -0.555 0.000 2.085 118 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 118 E C 1.650 178.107 176.600 -0.239 0.000 0.994 118 E CA 1.166 57.358 56.400 -0.347 0.000 0.801 118 E CB -0.334 29.318 29.700 -0.080 0.000 0.743 118 E HN 0.370 nan 8.360 nan 0.000 0.453 119 T N 1.225 115.637 114.554 -0.236 0.000 2.746 119 T HA -0.121 4.228 4.350 -0.000 0.000 0.267 119 T C 1.986 176.506 174.700 -0.301 0.000 1.039 119 T CA 1.369 63.301 62.100 -0.280 0.000 1.142 119 T CB -0.208 68.460 68.868 -0.333 0.000 0.866 119 T HN 0.268 nan 8.240 nan 0.000 0.444 120 A N 1.332 123.948 122.820 -0.341 0.000 1.908 120 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 120 A C 1.945 179.477 177.584 -0.086 0.000 1.181 120 A CA 1.359 53.231 52.037 -0.275 0.000 0.627 120 A CB -0.913 17.893 19.000 -0.324 0.000 0.818 120 A HN 0.412 nan 8.150 nan 0.000 0.445 121 F N 0.382 120.186 119.950 -0.244 0.000 2.102 121 F HA -0.117 4.409 4.527 -0.000 0.000 0.298 121 F C 2.255 178.105 175.800 0.084 0.000 1.105 121 F CA 1.404 59.218 58.000 -0.311 0.000 1.239 121 F CB -0.902 37.777 39.000 -0.535 0.000 0.991 121 F HN 0.215 nan 8.300 nan 0.000 0.474 122 K N 0.099 120.648 120.400 0.248 0.000 2.057 122 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 122 K C 2.155 178.892 176.600 0.228 0.000 1.050 122 K CA 1.295 57.753 56.287 0.284 0.000 0.935 122 K CB -0.351 32.348 32.500 0.331 0.000 0.715 122 K HN 0.221 nan 8.250 nan 0.000 0.439 123 I N 1.113 121.664 120.570 -0.032 0.000 2.226 123 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 123 I C 2.516 178.726 176.117 0.155 0.000 1.100 123 I CA 1.017 62.222 61.300 -0.158 0.000 1.374 123 I CB -0.349 37.327 38.000 -0.541 0.000 1.057 123 I HN 0.158 nan 8.210 nan 0.000 0.413 124 A N 0.870 123.802 122.820 0.186 0.000 1.877 124 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 124 A C 2.399 180.190 177.584 0.345 0.000 1.186 124 A CA 1.529 53.734 52.037 0.281 0.000 0.620 124 A CB -0.574 18.695 19.000 0.449 0.000 0.822 124 A HN 0.300 nan 8.150 nan 0.000 0.443 125 R N -0.994 119.726 120.500 0.367 0.000 2.073 125 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 125 R C 2.571 178.991 176.300 0.200 0.000 1.134 125 R CA 1.698 57.965 56.100 0.278 0.000 0.952 125 R CB -0.327 30.133 30.300 0.266 0.000 0.850 125 R HN 0.784 nan 8.270 nan 0.000 0.433 126 Q N -0.170 119.765 119.800 0.224 0.000 2.167 126 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 126 Q C 1.867 177.841 176.000 -0.044 0.000 0.970 126 Q CA 1.310 57.192 55.803 0.132 0.000 0.855 126 Q CB -0.097 28.821 28.738 0.299 0.000 0.911 126 Q HN 0.374 nan 8.270 nan 0.000 0.438 127 Y N -0.023 120.227 120.300 -0.083 0.000 2.145 127 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 127 Y C 1.375 177.092 175.900 -0.305 0.000 1.145 127 Y CA 1.833 59.756 58.100 -0.295 0.000 1.148 127 Y CB -0.511 37.832 38.460 -0.195 0.000 0.981 127 Y HN 0.170 nan 8.280 nan 0.000 0.507 128 Y N -0.021 120.168 120.300 -0.186 0.000 2.242 128 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 128 Y C 2.721 178.436 175.900 -0.308 0.000 1.137 128 Y CA 1.108 59.019 58.100 -0.316 0.000 1.181 128 Y CB -1.220 37.140 38.460 -0.166 0.000 0.989 128 Y HN 0.256 nan 8.280 nan 0.000 0.527 129 A N -0.312 122.454 122.820 -0.090 0.000 1.933 129 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 129 A C 1.931 179.412 177.584 -0.171 0.000 1.175 129 A CA 1.762 53.725 52.037 -0.124 0.000 0.628 129 A CB -0.562 18.388 19.000 -0.085 0.000 0.814 129 A HN 0.533 nan 8.150 nan 0.000 0.444 130 Q N -1.580 118.071 119.800 -0.248 0.000 2.360 130 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 130 Q C 1.382 177.212 176.000 -0.284 0.000 0.915 130 Q CA 0.365 56.010 55.803 -0.264 0.000 0.943 130 Q CB 0.218 28.753 28.738 -0.340 0.000 1.064 130 Q HN 0.593 nan 8.270 nan 0.000 0.511 131 K N -0.746 119.454 120.400 -0.333 0.000 2.372 131 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 131 K C 0.489 176.985 176.600 -0.172 0.000 1.022 131 K CA 0.477 56.578 56.287 -0.311 0.000 1.125 131 K CB 0.490 32.686 32.500 -0.505 0.000 0.855 131 K HN 0.249 nan 8.250 nan 0.000 0.524 132 G N 1.456 110.169 108.800 -0.145 0.000 2.157 132 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 132 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 132 G C -0.447 174.386 174.900 -0.111 0.000 0.979 132 G CA 0.226 45.269 45.100 -0.095 0.000 0.650 132 G HN 0.487 nan 8.290 nan 0.000 0.529 133 E N 0.213 120.282 120.200 -0.219 0.000 3.374 133 E HA 0.246 4.596 4.350 -0.000 0.000 0.223 133 E C -2.001 174.192 176.600 -0.678 0.000 1.210 133 E CA -1.733 54.323 56.400 -0.573 0.000 0.987 133 E CB 1.838 31.319 29.700 -0.364 0.000 1.322 133 E HN 0.212 nan 8.360 nan 0.000 0.404 134 P HA -0.196 nan 4.420 nan 0.000 0.220 134 P C 0.837 177.990 177.300 -0.245 0.000 1.148 134 P CA 1.321 64.255 63.100 -0.277 0.000 0.803 134 P CB -0.034 31.579 31.700 -0.145 0.000 0.782 135 H N -1.573 117.484 119.070 -0.022 0.000 2.521 135 H HA 0.093 4.649 4.556 -0.000 0.000 0.286 135 H C 0.877 176.245 175.328 0.065 0.000 1.034 135 H CA 0.121 56.175 56.048 0.009 0.000 1.278 135 H CB -0.999 28.756 29.762 -0.012 0.000 1.386 135 H HN -0.018 nan 8.280 nan 0.000 0.567 136 R N 1.346 121.780 120.500 -0.109 0.000 2.272 136 R HA 0.054 4.394 4.340 -0.000 0.000 0.334 136 R C -0.537 175.696 176.300 -0.112 0.000 1.117 136 R CA -0.116 55.877 56.100 -0.178 0.000 0.966 136 R CB 0.031 30.028 30.300 -0.505 0.000 1.049 136 R HN 0.655 nan 8.270 nan 0.000 0.477 137 Y N -0.117 119.988 120.300 -0.325 0.000 2.499 137 Y HA 0.378 4.928 4.550 -0.000 0.000 0.253 137 Y C -0.160 175.265 175.900 -0.792 0.000 1.105 137 Y CA -0.828 57.017 58.100 -0.425 0.000 1.240 137 Y CB 0.460 38.771 38.460 -0.248 0.000 1.289 137 Y HN 0.028 nan 8.280 nan 0.000 0.534 138 K N 1.499 121.182 120.400 -1.195 0.000 2.174 138 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 138 K C -1.422 174.467 176.600 -1.185 0.000 1.015 138 K CA -0.440 55.140 56.287 -1.178 0.000 0.933 138 K CB 0.927 32.886 32.500 -0.900 0.000 1.025 138 K HN 0.028 nan 8.250 nan 0.000 0.463 142 R N -0.248 120.260 120.500 0.014 0.000 2.540 142 R HA 0.659 4.998 4.340 -0.000 0.000 0.287 142 R C -1.217 175.148 176.300 0.108 0.000 0.980 142 R CA -0.511 55.648 56.100 0.098 0.000 0.966 142 R CB 0.217 30.610 30.300 0.154 0.000 1.106 142 R HN 0.605 nan 8.270 nan 0.000 0.480 143 Y N 1.935 122.314 120.300 0.133 0.000 2.578 143 Y HA -0.029 4.520 4.550 -0.000 0.000 0.339 143 Y C 1.046 176.949 175.900 0.005 0.000 1.231 143 Y CA 0.667 58.779 58.100 0.020 0.000 1.461 143 Y CB 0.516 38.976 38.460 -0.001 0.000 1.323 143 Y HN 0.583 nan 8.280 nan 0.000 0.590 144 R N -0.559 120.036 120.500 0.159 0.000 3.892 144 R HA -0.147 4.193 4.340 -0.000 0.000 0.441 144 R C 0.313 176.642 176.300 0.049 0.000 1.052 144 R CA 0.627 56.772 56.100 0.075 0.000 1.190 144 R CB -1.790 28.534 30.300 0.041 0.000 1.808 144 R HN 0.879 nan 8.270 nan 0.000 0.538 145 G N -0.150 108.675 108.800 0.041 0.000 2.462 145 G HA2 0.498 4.458 3.960 -0.000 0.000 0.319 145 G HA3 0.498 4.458 3.960 -0.000 0.000 0.319 145 G C -1.365 173.484 174.900 -0.085 0.000 1.171 145 G CA -0.323 44.746 45.100 -0.051 0.000 0.920 145 G HN 0.150 nan 8.290 nan 0.000 0.499 146 Y N -0.166 119.883 120.300 -0.419 0.000 2.442 146 Y HA 0.511 5.060 4.550 -0.000 0.000 0.344 146 Y C 0.252 175.768 175.900 -0.640 0.000 0.976 146 Y CA -0.844 57.034 58.100 -0.370 0.000 1.040 146 Y CB 1.906 40.252 38.460 -0.190 0.000 1.228 146 Y HN 0.597 nan 8.280 nan 0.000 0.451 147 H N 3.440 122.126 119.070 -0.640 0.000 3.398 147 H HA 0.456 5.012 4.556 -0.000 0.000 0.260 147 H C 0.341 175.284 175.328 -0.642 0.000 1.189 147 H CA 0.425 56.180 56.048 -0.489 0.000 1.145 147 H CB 1.376 31.011 29.762 -0.212 0.000 1.599 147 H HN 0.849 nan 8.280 nan 0.000 0.615 148 G N 1.365 109.512 108.800 -1.089 0.000 2.356 148 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.300 148 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.300 148 G C -0.648 174.049 174.900 -0.339 0.000 1.331 148 G CA -0.357 44.389 45.100 -0.590 0.000 0.905 148 G HN 0.189 nan 8.290 nan 0.000 0.587 149 N N -1.291 117.362 118.700 -0.078 0.000 2.187 149 N HA 0.209 4.949 4.740 -0.000 0.000 0.212 149 N C 0.912 176.376 175.510 -0.077 0.000 1.152 149 N CA 0.921 53.971 53.050 -0.001 0.000 0.872 149 N CB 0.559 39.083 38.487 0.061 0.000 1.025 149 N HN 0.874 nan 8.380 nan 0.000 0.514 156 A N 0.268 122.898 122.820 -0.317 0.000 2.167 156 A HA 0.373 4.693 4.320 -0.000 0.000 0.214 156 A C 1.136 178.925 177.584 0.342 0.000 1.151 156 A CA 1.607 53.737 52.037 0.153 0.000 0.735 156 A CB -0.581 18.557 19.000 0.229 0.000 0.802 156 A HN 0.409 nan 8.150 nan 0.000 0.467 157 T N -0.351 114.284 114.554 0.136 0.000 2.897 157 T HA 0.431 4.781 4.350 -0.000 0.000 0.294 157 T C 1.126 175.852 174.700 0.044 0.000 1.004 157 T CA 0.404 62.551 62.100 0.079 0.000 1.106 157 T CB 1.476 70.338 68.868 -0.010 0.000 0.949 157 T HN 0.263 nan 8.240 nan 0.000 0.520 158 G N 1.816 110.630 108.800 0.024 0.000 3.453 158 G HA2 0.163 4.122 3.960 -0.000 0.000 0.263 158 G HA3 0.163 4.122 3.960 -0.000 0.000 0.263 158 G C 0.112 175.061 174.900 0.082 0.000 1.060 158 G CA -0.280 44.802 45.100 -0.030 0.000 0.793 158 G HN 0.612 nan 8.290 nan 0.000 0.532 159 Q N 0.711 120.571 119.800 0.101 0.000 2.430 159 Q HA 0.512 4.851 4.340 -0.000 0.000 0.245 159 Q C 1.137 177.219 176.000 0.138 0.000 1.021 159 Q CA -0.514 55.358 55.803 0.115 0.000 0.867 159 Q CB 1.776 30.591 28.738 0.127 0.000 1.210 159 Q HN 0.179 nan 8.270 nan 0.000 0.487 160 A N 2.863 125.751 122.820 0.113 0.000 2.070 160 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 160 A C 1.646 179.329 177.584 0.165 0.000 1.159 160 A CA 1.231 53.349 52.037 0.134 0.000 0.656 160 A CB 0.027 19.068 19.000 0.069 0.000 0.800 160 A HN 0.737 nan 8.150 nan 0.000 0.453 161 Q N -0.942 118.943 119.800 0.140 0.000 2.435 161 Q HA -0.001 4.339 4.340 -0.000 0.000 0.207 161 Q C 1.388 177.522 176.000 0.225 0.000 0.956 161 Q CA 0.366 56.265 55.803 0.160 0.000 0.917 161 Q CB 0.072 28.878 28.738 0.114 0.000 0.997 161 Q HN 0.447 nan 8.270 nan 0.000 0.497 162 R N -0.135 120.511 120.500 0.242 0.000 2.300 162 R HA 0.136 4.476 4.340 -0.000 0.000 0.199 162 R C 1.195 177.758 176.300 0.437 0.000 0.920 162 R CA 0.329 56.612 56.100 0.305 0.000 1.046 162 R CB 0.345 30.808 30.300 0.272 0.000 0.984 162 R HN 0.195 nan 8.270 nan 0.000 0.493 163 R N -1.199 119.562 120.500 0.434 0.000 2.287 163 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 163 R C 0.008 176.565 176.300 0.428 0.000 0.900 163 R CA -0.264 56.174 56.100 0.564 0.000 1.052 163 R CB 0.174 30.784 30.300 0.518 0.000 1.117 163 R HN -0.042 nan 8.270 nan 0.000 0.568 164 Y N 3.104 123.465 120.300 0.103 0.000 2.620 164 Y HA -0.156 4.394 4.550 -0.000 0.000 0.330 164 Y C 0.460 176.152 175.900 -0.346 0.000 1.186 164 Y CA 0.416 58.474 58.100 -0.070 0.000 1.467 164 Y CB 0.137 38.572 38.460 -0.042 0.000 1.262 164 Y HN 0.222 nan 8.280 nan 0.000 0.550 165 Q N 2.672 122.051 119.800 -0.702 0.000 2.342 165 Q HA -0.303 4.036 4.340 -0.000 0.000 0.196 165 Q C -0.150 175.477 176.000 -0.623 0.000 0.629 165 Q CA 1.486 56.813 55.803 -0.793 0.000 1.365 165 Q CB -1.879 26.299 28.738 -0.933 0.000 1.406 165 Q HN 0.875 nan 8.270 nan 0.000 0.840 166 Y N 0.028 120.264 120.300 -0.106 0.000 2.444 166 Y HA 0.313 4.863 4.550 -0.000 0.000 0.249 166 Y C 0.949 176.682 175.900 -0.277 0.000 1.134 166 Y CA -0.190 57.878 58.100 -0.052 0.000 1.261 166 Y CB 0.573 39.123 38.460 0.149 0.000 1.143 166 Y HN 0.085 nan 8.280 nan 0.000 0.523 167 E N 2.480 122.401 120.200 -0.466 0.000 2.392 167 E HA 0.143 4.493 4.350 -0.000 0.000 0.256 167 E C -2.033 174.348 176.600 -0.366 0.000 1.145 167 E CA -1.709 54.188 56.400 -0.838 0.000 0.929 167 E CB 0.036 29.337 29.700 -0.665 0.000 0.998 167 E HN 0.025 nan 8.360 nan 0.000 0.442 168 P HA 0.172 nan 4.420 nan 0.000 0.279 168 P C -1.102 176.035 177.300 -0.271 0.000 1.252 168 P CA -0.025 62.894 63.100 -0.303 0.000 0.811 168 P CB 0.591 32.236 31.700 -0.093 0.000 1.035 169 F N -0.267 119.721 119.950 0.063 0.000 2.525 169 F HA 0.593 5.120 4.527 -0.000 0.000 0.346 169 F C 1.148 176.997 175.800 0.080 0.000 1.072 169 F CA -1.341 56.684 58.000 0.042 0.000 1.033 169 F CB 0.945 39.941 39.000 -0.007 0.000 1.324 169 F HN 0.286 nan 8.300 nan 0.000 0.491 170 A N 0.550 123.563 122.820 0.323 0.000 2.366 170 A HA 0.438 4.758 4.320 -0.000 0.000 0.249 170 A C 0.083 177.901 177.584 0.389 0.000 1.084 170 A CA -0.308 51.917 52.037 0.313 0.000 0.794 170 A CB 0.003 19.215 19.000 0.354 0.000 1.034 170 A HN 0.752 nan 8.150 nan 0.000 0.491 171 S N -0.022 115.872 115.700 0.323 0.000 2.634 171 S HA 0.571 5.041 4.470 -0.000 0.000 0.261 171 S C 0.999 175.802 174.600 0.339 0.000 1.271 171 S CA 0.220 58.604 58.200 0.307 0.000 0.985 171 S CB 0.924 64.257 63.200 0.221 0.000 0.968 171 S HN 2.566 nan 8.310 nan 0.000 0.568 172 G N -0.848 108.062 108.800 0.183 0.000 2.141 172 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 172 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 172 G C -0.338 174.305 174.900 -0.427 0.000 0.984 172 G CA -0.126 44.889 45.100 -0.143 0.000 0.660 172 G HN 0.618 nan 8.290 nan 0.000 0.525 173 F N 0.549 120.460 119.950 -0.064 0.000 2.426 173 F HA 0.758 5.285 4.527 -0.000 0.000 0.348 173 F C 0.552 176.216 175.800 -0.226 0.000 1.124 173 F CA -0.910 56.997 58.000 -0.155 0.000 1.008 173 F CB 1.517 40.466 39.000 -0.085 0.000 1.139 173 F HN -0.020 nan 8.300 nan 0.000 0.452 174 L N 3.541 124.592 121.223 -0.287 0.000 2.333 174 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 174 L C -0.984 175.524 176.870 -0.602 0.000 1.010 174 L CA -0.921 53.756 54.840 -0.272 0.000 0.818 174 L CB 2.200 44.152 42.059 -0.178 0.000 1.306 174 L HN 0.578 nan 8.230 nan 0.000 0.430 175 H N -0.271 118.675 119.070 -0.206 0.000 2.821 175 H HA 0.719 5.275 4.556 -0.000 0.000 0.373 175 H C -0.862 174.299 175.328 -0.278 0.000 1.165 175 H CA -0.734 55.048 56.048 -0.443 0.000 1.154 175 H CB 2.324 31.404 29.762 -1.137 0.000 1.765 175 H HN 0.402 nan 8.280 nan 0.000 0.549 176 V N -1.250 118.650 119.914 -0.023 0.000 3.126 176 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 176 V C 0.078 176.328 176.094 0.260 0.000 1.138 176 V CA -1.054 61.349 62.300 0.172 0.000 1.034 176 V CB 1.823 33.777 31.823 0.218 0.000 1.075 176 V HN 0.802 nan 8.190 nan 0.000 0.442 177 T N 4.257 118.979 114.554 0.281 0.000 2.928 177 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 177 T C -2.292 172.519 174.700 0.185 0.000 1.035 177 T CA 0.185 62.428 62.100 0.239 0.000 1.145 177 T CB 0.317 69.284 68.868 0.165 0.000 0.963 177 T HN 0.833 nan 8.240 nan 0.000 0.545 178 P HA 0.295 nan 4.420 nan 0.000 0.284 178 P C -2.698 174.586 177.300 -0.028 0.000 1.253 178 P CA -2.086 61.048 63.100 0.058 0.000 0.800 178 P CB 0.131 31.862 31.700 0.052 0.000 0.961 179 P HA 0.166 nan 4.420 nan 0.000 0.276 179 P C -0.747 176.467 177.300 -0.144 0.000 1.243 179 P CA 0.539 63.499 63.100 -0.233 0.000 0.768 179 P CB 0.429 31.752 31.700 -0.629 0.000 0.856 180 D N 2.957 123.320 120.400 -0.062 0.000 2.323 180 D HA 0.092 4.732 4.640 -0.000 0.000 0.242 180 D C 0.351 176.668 176.300 0.028 0.000 1.347 180 D CA -0.467 53.532 54.000 -0.003 0.000 0.988 180 D CB 0.278 41.091 40.800 0.021 0.000 1.314 180 D HN 0.157 nan 8.370 nan 0.000 0.564 181 C N 2.660 121.986 119.300 0.043 0.000 2.449 181 C HA -0.069 4.391 4.460 -0.000 0.000 0.283 181 C C 1.867 176.931 174.990 0.123 0.000 1.453 181 C CA 0.145 59.200 59.018 0.062 0.000 1.779 181 C CB -1.529 26.245 27.740 0.057 0.000 1.779 181 C HN 0.708 nan 8.230 nan 0.000 0.546 182 Y N 1.902 122.211 120.300 0.015 0.000 2.201 182 Y HA 0.156 4.706 4.550 -0.000 0.000 0.292 182 Y C 1.660 177.577 175.900 0.028 0.000 1.119 182 Y CA 0.995 59.110 58.100 0.025 0.000 1.127 182 Y CB -0.282 38.197 38.460 0.032 0.000 1.019 182 Y HN 0.181 nan 8.280 nan 0.000 0.514 186 G N 1.509 110.325 108.800 0.027 0.000 2.176 186 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 186 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 186 G C 0.826 175.742 174.900 0.027 0.000 0.979 186 G CA 0.590 45.706 45.100 0.027 0.000 0.641 186 G HN 0.917 nan 8.290 nan 0.000 0.530 187 I N -1.823 118.762 120.570 0.026 0.000 2.394 187 I HA 0.128 4.298 4.170 -0.000 0.000 0.251 187 I C 2.002 178.136 176.117 0.029 0.000 1.136 187 I CA 2.164 63.479 61.300 0.026 0.000 1.425 187 I CB -0.345 37.669 38.000 0.023 0.000 1.079 187 I HN 0.282 nan 8.210 nan 0.000 0.425 188 E N 1.322 121.541 120.200 0.031 0.000 2.110 188 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 188 E C 2.272 178.893 176.600 0.035 0.000 0.988 188 E CA 0.957 57.378 56.400 0.036 0.000 0.804 188 E CB 0.108 29.833 29.700 0.043 0.000 0.745 188 E HN 0.388 nan 8.360 nan 0.000 0.458 189 R N 1.236 121.756 120.500 0.033 0.000 2.092 189 R HA -0.017 4.322 4.340 -0.000 0.000 0.231 189 R C 0.568 176.886 176.300 0.030 0.000 1.119 189 R CA 0.776 56.895 56.100 0.031 0.000 0.970 189 R CB -0.704 29.614 30.300 0.030 0.000 0.864 189 R HN 0.397 nan 8.270 nan 0.000 0.440 190 E N 1.724 121.941 120.200 0.029 0.000 2.425 190 E HA -0.016 4.334 4.350 -0.000 0.000 0.258 190 E C 0.242 176.859 176.600 0.028 0.000 1.151 190 E CA -0.517 55.901 56.400 0.029 0.000 0.958 190 E CB 0.304 30.022 29.700 0.030 0.000 0.968 190 E HN -0.012 nan 8.360 nan 0.000 0.451 191 N N 1.551 120.272 118.700 0.035 0.000 2.454 191 N HA -0.090 4.649 4.740 -0.000 0.000 0.260 191 N C 0.543 176.068 175.510 0.025 0.000 1.218 191 N CA 0.038 53.113 53.050 0.041 0.000 0.904 191 N CB 0.792 39.316 38.487 0.062 0.000 1.065 191 N HN 0.500 nan 8.380 nan 0.000 0.462 192 I N 4.913 125.470 120.570 -0.021 0.000 2.264 192 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 192 I C 0.959 176.972 176.117 -0.172 0.000 1.111 192 I CA 1.540 62.765 61.300 -0.125 0.000 1.382 192 I CB -0.417 37.438 38.000 -0.242 0.000 1.060 192 I HN 0.579 nan 8.210 nan 0.000 0.418 193 Y N 0.239 120.534 120.300 -0.008 0.000 2.578 193 Y HA -0.035 4.515 4.550 -0.000 0.000 0.297 193 Y C 1.672 177.566 175.900 -0.010 0.000 1.176 193 Y CA 0.561 58.648 58.100 -0.021 0.000 1.315 193 Y CB -0.423 38.019 38.460 -0.031 0.000 1.031 193 Y HN 0.239 nan 8.280 nan 0.000 0.524 194 D N -1.120 119.348 120.400 0.113 0.000 2.349 194 D HA 0.065 4.705 4.640 -0.000 0.000 0.214 194 D C 0.121 176.454 176.300 0.056 0.000 1.063 194 D CA 0.306 54.353 54.000 0.078 0.000 0.847 194 D CB 0.402 41.239 40.800 0.063 0.000 0.933 194 D HN -0.072 nan 8.370 nan 0.000 0.513 195 V N 1.862 121.801 119.914 0.042 0.000 2.521 195 V HA -0.037 4.083 4.120 -0.000 0.000 0.286 195 V C 1.747 177.873 176.094 0.054 0.000 1.034 195 V CA 0.071 62.397 62.300 0.043 0.000 1.045 195 V CB 1.561 33.408 31.823 0.040 0.000 0.974 195 V HN -0.051 nan 8.190 nan 0.000 0.480 196 E N 3.643 123.878 120.200 0.058 0.000 2.077 196 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 196 E C 1.941 178.588 176.600 0.079 0.000 0.989 196 E CA 2.128 58.568 56.400 0.065 0.000 0.800 196 E CB -0.201 29.538 29.700 0.064 0.000 0.746 196 E HN 0.983 nan 8.360 nan 0.000 0.452 197 C N -1.343 118.015 119.300 0.097 0.000 2.472 197 C HA 0.190 4.649 4.460 -0.000 0.000 0.278 197 C C 2.306 177.392 174.990 0.160 0.000 1.447 197 C CA -0.045 59.055 59.018 0.137 0.000 1.773 197 C CB -0.884 26.944 27.740 0.146 0.000 1.793 197 C HN 0.200 nan 8.230 nan 0.000 0.544 198 V N 1.320 121.295 119.914 0.103 0.000 2.446 198 V HA -0.086 4.034 4.120 -0.000 0.000 0.244 198 V C 2.816 178.896 176.094 -0.023 0.000 1.039 198 V CA 1.735 64.025 62.300 -0.017 0.000 1.045 198 V CB -0.536 31.219 31.823 -0.112 0.000 0.681 198 V HN 0.504 nan 8.190 nan 0.000 0.459 199 K N 0.124 120.536 120.400 0.021 0.000 2.103 199 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 199 K C 2.136 178.711 176.600 -0.043 0.000 1.048 199 K CA 1.749 58.041 56.287 0.008 0.000 0.930 199 K CB -0.174 32.342 32.500 0.026 0.000 0.716 199 K HN 0.525 nan 8.250 nan 0.000 0.444 200 E N 0.955 121.155 120.200 0.000 0.000 2.097 200 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 200 E C 1.893 178.469 176.600 -0.040 0.000 1.000 200 E CA 1.337 57.741 56.400 0.007 0.000 0.804 200 E CB 0.103 29.860 29.700 0.095 0.000 0.740 200 E HN 0.044 nan 8.360 nan 0.000 0.454 201 V N 1.155 121.047 119.914 -0.037 0.000 2.287 201 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 201 V C 2.190 178.177 176.094 -0.178 0.000 1.053 201 V CA 2.282 64.532 62.300 -0.083 0.000 1.027 201 V CB -0.695 31.006 31.823 -0.203 0.000 0.646 201 V HN 0.410 nan 8.190 nan 0.000 0.447 202 D N -0.244 120.058 120.400 -0.163 0.000 2.097 202 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 202 D C 2.331 178.441 176.300 -0.316 0.000 0.984 202 D CA 1.400 55.307 54.000 -0.154 0.000 0.826 202 D CB -0.100 40.681 40.800 -0.030 0.000 0.973 202 D HN 0.307 nan 8.370 nan 0.000 0.460 203 R N -0.038 120.205 120.500 -0.429 0.000 2.080 203 R HA -0.027 4.312 4.340 -0.000 0.000 0.236 203 R C 1.042 176.798 176.300 -0.907 0.000 1.137 203 R CA 0.696 56.240 56.100 -0.928 0.000 0.943 203 R CB -0.526 29.099 30.300 -1.124 0.000 0.846 203 R HN 0.096 nan 8.270 nan 0.000 0.431 207 W N 2.670 123.953 121.300 -0.029 0.000 2.584 207 W HA 0.324 4.984 4.660 -0.000 0.000 0.264 207 W C 1.828 178.326 176.519 -0.036 0.000 1.264 207 W CA 0.361 57.693 57.345 -0.022 0.000 1.306 207 W CB -0.265 29.187 29.460 -0.012 0.000 1.110 207 W HN 0.330 nan 8.180 nan 0.000 0.606 208 E N -0.493 119.788 120.200 0.135 0.000 2.442 208 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 208 E C 0.201 176.798 176.600 -0.005 0.000 1.030 208 E CA 0.036 56.456 56.400 0.034 0.000 0.869 208 E CB 0.152 29.826 29.700 -0.043 0.000 0.857 208 E HN 0.008 nan 8.360 nan 0.000 0.505 209 L N 0.452 121.681 121.223 0.009 0.000 2.263 209 L HA -0.218 4.122 4.340 -0.000 0.000 0.574 209 L C 0.937 177.788 176.870 -0.032 0.000 1.000 209 L CA 0.229 55.067 54.840 -0.002 0.000 1.256 209 L CB -1.100 40.953 42.059 -0.011 0.000 1.933 209 L HN -0.085 nan 8.230 nan 0.000 0.985 210 S N 1.949 117.661 115.700 0.019 0.000 2.380 210 S HA -0.241 4.228 4.470 -0.000 0.000 0.229 210 S C 1.233 175.809 174.600 -0.040 0.000 1.043 210 S CA 1.929 60.155 58.200 0.043 0.000 1.038 210 S CB -0.166 63.123 63.200 0.148 0.000 0.872 210 S HN 0.794 nan 8.310 nan 0.000 0.456 211 E N 0.512 120.689 120.200 -0.038 0.000 2.401 211 E HA -0.061 4.289 4.350 -0.000 0.000 0.199 211 E C 2.005 178.615 176.600 0.017 0.000 1.023 211 E CA 1.249 57.636 56.400 -0.022 0.000 0.859 211 E CB -0.281 29.367 29.700 -0.087 0.000 0.780 211 E HN 0.775 nan 8.360 nan 0.000 0.523 212 T N -2.329 112.181 114.554 -0.073 0.000 3.054 212 T HA 0.202 4.551 4.350 -0.000 0.000 0.255 212 T C 0.561 175.060 174.700 -0.335 0.000 1.035 212 T CA -0.357 61.666 62.100 -0.128 0.000 0.941 212 T CB 0.212 69.006 68.868 -0.124 0.000 1.026 212 T HN -0.131 nan 8.240 nan 0.000 0.533 213 I N 2.223 122.612 120.570 -0.303 0.000 2.325 213 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 213 I C 1.337 177.226 176.117 -0.380 0.000 1.019 213 I CA -0.634 60.454 61.300 -0.354 0.000 1.302 213 I CB 0.591 38.449 38.000 -0.237 0.000 1.401 213 I HN 0.213 nan 8.210 nan 0.000 0.485 214 A N 5.616 128.165 122.820 -0.452 0.000 1.887 214 A HA 0.639 4.959 4.320 -0.000 0.000 0.212 214 A C 0.951 178.571 177.584 0.060 0.000 1.198 214 A CA 0.915 52.798 52.037 -0.257 0.000 0.628 214 A CB 0.189 18.945 19.000 -0.408 0.000 0.847 214 A HN 0.788 nan 8.150 nan 0.000 0.449 215 A N -2.006 120.824 122.820 0.016 0.000 2.612 215 A HA 0.585 4.905 4.320 -0.000 0.000 0.293 215 A C -1.551 176.156 177.584 0.205 0.000 1.075 215 A CA -0.426 51.747 52.037 0.227 0.000 0.680 215 A CB 0.424 19.658 19.000 0.391 0.000 1.279 215 A HN 0.647 nan 8.150 nan 0.000 0.411 216 F N 1.825 121.812 119.950 0.062 0.000 2.427 216 F HA 0.739 5.265 4.527 -0.000 0.000 0.346 216 F C -0.164 175.652 175.800 0.026 0.000 1.120 216 F CA -0.545 57.468 58.000 0.021 0.000 1.033 216 F CB 0.884 39.884 39.000 0.001 0.000 1.126 216 F HN 0.690 nan 8.300 nan 0.000 0.462 220 P HA -0.007 nan 4.420 nan 0.000 0.217 220 P C -0.002 177.415 177.300 0.195 0.000 1.150 220 P CA 1.172 64.425 63.100 0.255 0.000 0.832 220 P CB 0.386 32.305 31.700 0.365 0.000 0.787 221 I N -0.907 119.752 120.570 0.148 0.000 2.545 221 I HA 0.250 4.419 4.170 -0.000 0.000 0.292 221 I C -0.136 175.999 176.117 0.030 0.000 1.040 221 I CA -1.062 60.290 61.300 0.087 0.000 1.068 221 I CB 2.618 40.679 38.000 0.101 0.000 1.251 221 I HN -0.321 nan 8.210 nan 0.000 0.424 222 I N 5.470 126.044 120.570 0.007 0.000 2.329 222 I HA 0.034 4.204 4.170 -0.000 0.000 0.295 222 I C 1.392 177.479 176.117 -0.051 0.000 1.109 222 I CA 0.115 61.403 61.300 -0.021 0.000 1.297 222 I CB 0.860 38.856 38.000 -0.008 0.000 1.433 222 I HN 0.772 nan 8.210 nan 0.000 0.509 223 T N 1.395 115.860 114.554 -0.148 0.000 2.837 223 T HA -0.004 4.346 4.350 -0.000 0.000 0.248 223 T C 1.934 176.458 174.700 -0.293 0.000 1.033 223 T CA 0.767 62.699 62.100 -0.279 0.000 1.150 223 T CB -0.502 68.004 68.868 -0.604 0.000 0.865 223 T HN 0.575 nan 8.240 nan 0.000 0.425 224 G N 1.168 109.744 108.800 -0.373 0.000 2.422 224 G HA2 0.093 4.053 3.960 -0.000 0.000 0.218 224 G HA3 0.093 4.053 3.960 -0.000 0.000 0.218 224 G C 1.714 176.625 174.900 0.019 0.000 1.146 224 G CA 0.652 45.670 45.100 -0.137 0.000 0.769 224 G HN 0.684 nan 8.290 nan 0.000 0.547 225 G N -0.248 108.545 108.800 -0.011 0.000 2.470 225 G HA2 0.308 4.267 3.960 -0.000 0.000 0.220 225 G HA3 0.308 4.267 3.960 -0.000 0.000 0.220 225 G C 1.078 176.017 174.900 0.065 0.000 1.121 225 G CA 1.003 46.121 45.100 0.029 0.000 0.766 225 G HN 1.471 nan 8.290 nan 0.000 0.553 226 G N -0.309 108.540 108.800 0.081 0.000 2.731 226 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.219 226 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.219 226 G C 0.456 175.413 174.900 0.095 0.000 0.989 226 G CA -0.179 44.982 45.100 0.103 0.000 0.871 226 G HN 0.688 nan 8.290 nan 0.000 0.591 227 I N 0.066 120.689 120.570 0.087 0.000 6.379 227 I HA -0.211 3.959 4.170 -0.000 0.000 0.126 227 I C 1.029 177.181 176.117 0.058 0.000 1.821 227 I CA 0.673 62.020 61.300 0.079 0.000 2.063 227 I CB -2.517 35.548 38.000 0.108 0.000 3.472 227 I HN 0.359 nan 8.210 nan 0.000 0.177 231 P HA 0.229 nan 4.420 nan 0.000 0.268 231 P C 0.731 178.041 177.300 0.018 0.000 1.208 231 P CA 0.054 63.163 63.100 0.015 0.000 0.777 231 P CB 0.626 32.348 31.700 0.036 0.000 0.875 232 Q N 1.651 121.498 119.800 0.079 0.000 2.133 232 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 232 Q C 0.752 176.816 176.000 0.108 0.000 0.991 232 Q CA 2.067 57.965 55.803 0.160 0.000 0.867 232 Q CB -0.585 28.248 28.738 0.158 0.000 0.911 232 Q HN 0.382 nan 8.270 nan 0.000 0.417 233 D N -0.908 119.520 120.400 0.046 0.000 2.328 233 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 233 D C -0.080 176.178 176.300 -0.070 0.000 1.072 233 D CA -0.090 53.910 54.000 0.000 0.000 0.850 233 D CB -0.226 40.556 40.800 -0.030 0.000 0.922 233 D HN 0.316 nan 8.370 nan 0.000 0.516 237 A N 1.382 124.061 122.820 -0.234 0.000 1.930 237 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 237 A C 1.925 179.333 177.584 -0.293 0.000 1.175 237 A CA 1.704 53.532 52.037 -0.350 0.000 0.627 237 A CB -0.448 18.100 19.000 -0.753 0.000 0.815 237 A HN 0.100 nan 8.150 nan 0.000 0.443 238 V N -0.532 119.107 119.914 -0.459 0.000 2.343 238 V HA -0.300 3.819 4.120 -0.000 0.000 0.247 238 V C 2.391 178.348 176.094 -0.228 0.000 1.051 238 V CA 2.253 64.252 62.300 -0.503 0.000 1.036 238 V CB -1.030 30.336 31.823 -0.763 0.000 0.654 238 V HN 0.789 nan 8.190 nan 0.000 0.451 239 H N 0.105 119.045 119.070 -0.216 0.000 2.319 239 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 239 H C 2.457 177.745 175.328 -0.066 0.000 1.092 239 H CA 1.863 57.846 56.048 -0.108 0.000 1.302 239 H CB 0.262 29.991 29.762 -0.055 0.000 1.373 239 H HN 0.538 nan 8.280 nan 0.000 0.497 240 E N -0.571 119.619 120.200 -0.018 0.000 2.118 240 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 240 E C 2.122 178.706 176.600 -0.026 0.000 0.992 240 E CA 1.564 57.935 56.400 -0.047 0.000 0.804 240 E CB 0.050 29.785 29.700 0.059 0.000 0.741 240 E HN 0.468 nan 8.360 nan 0.000 0.458 241 T N 0.323 114.875 114.554 -0.003 0.000 2.812 241 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 241 T C 2.106 176.852 174.700 0.077 0.000 1.042 241 T CA 0.910 63.028 62.100 0.031 0.000 1.140 241 T CB -0.369 68.481 68.868 -0.030 0.000 0.870 241 T HN 0.299 nan 8.240 nan 0.000 0.445 242 C N 1.561 120.867 119.300 0.009 0.000 2.413 242 C HA -0.118 4.341 4.460 -0.000 0.000 0.276 242 C C 2.935 177.961 174.990 0.060 0.000 1.236 242 C CA 0.719 59.775 59.018 0.062 0.000 1.735 242 C CB -1.169 26.641 27.740 0.116 0.000 2.031 242 C HN 0.608 nan 8.230 nan 0.000 0.474 243 Q N 0.550 120.337 119.800 -0.022 0.000 2.084 243 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 243 Q C 2.345 178.310 176.000 -0.058 0.000 0.978 243 Q CA 1.494 57.258 55.803 -0.064 0.000 0.844 243 Q CB -0.295 28.340 28.738 -0.173 0.000 0.898 243 Q HN 0.662 nan 8.270 nan 0.000 0.426 244 K N 0.384 120.734 120.400 -0.083 0.000 2.074 244 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 244 K C 1.134 177.578 176.600 -0.260 0.000 1.048 244 K CA 1.676 57.855 56.287 -0.181 0.000 0.926 244 K CB -0.036 32.325 32.500 -0.231 0.000 0.713 244 K HN 0.342 nan 8.250 nan 0.000 0.444 245 H N -1.711 117.318 119.070 -0.068 0.000 2.539 245 H HA 0.186 4.741 4.556 -0.000 0.000 0.269 245 H C 0.854 176.145 175.328 -0.061 0.000 0.980 245 H CA 0.669 56.675 56.048 -0.070 0.000 1.152 245 H CB 0.884 30.597 29.762 -0.082 0.000 1.407 245 H HN 0.571 nan 8.280 nan 0.000 0.564 246 G N -0.117 108.710 108.800 0.045 0.000 2.143 246 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 246 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 246 G C 0.345 175.303 174.900 0.096 0.000 0.991 246 G CA 0.194 45.327 45.100 0.055 0.000 0.689 246 G HN 0.684 nan 8.290 nan 0.000 0.522 247 A N -0.533 122.352 122.820 0.108 0.000 2.294 247 A HA 0.885 5.205 4.320 -0.000 0.000 0.330 247 A C 0.451 178.177 177.584 0.236 0.000 1.133 247 A CA -0.617 51.509 52.037 0.149 0.000 0.836 247 A CB 0.880 19.921 19.000 0.068 0.000 1.190 247 A HN 0.742 nan 8.150 nan 0.000 0.492 248 L N 0.477 121.873 121.223 0.290 0.000 2.379 248 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 248 L C -0.510 176.484 176.870 0.207 0.000 1.084 248 L CA -0.737 54.242 54.840 0.232 0.000 0.802 248 L CB 1.135 43.312 42.059 0.196 0.000 1.175 248 L HN 0.631 nan 8.230 nan 0.000 0.448 249 L N 3.152 124.468 121.223 0.155 0.000 2.305 249 L HA 0.522 4.861 4.340 -0.000 0.000 0.284 249 L C -0.624 176.242 176.870 -0.007 0.000 1.013 249 L CA 0.092 54.983 54.840 0.084 0.000 0.819 249 L CB 1.070 43.083 42.059 -0.077 0.000 1.227 249 L HN 0.326 nan 8.230 nan 0.000 0.417 250 I N 3.900 124.489 120.570 0.031 0.000 2.339 250 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 250 I C 0.158 176.244 176.117 -0.052 0.000 0.994 250 I CA -0.316 60.959 61.300 -0.043 0.000 1.191 250 I CB 1.664 39.644 38.000 -0.035 0.000 1.343 250 I HN 0.610 nan 8.210 nan 0.000 0.458 251 S N 5.013 120.647 115.700 -0.109 0.000 2.411 251 S HA 0.101 4.571 4.470 -0.000 0.000 0.294 251 S C -0.243 174.344 174.600 -0.022 0.000 1.115 251 S CA -0.648 57.525 58.200 -0.045 0.000 1.071 251 S CB 0.220 63.365 63.200 -0.092 0.000 0.967 251 S HN 0.546 nan 8.310 nan 0.000 0.488 252 D N 3.969 124.392 120.400 0.038 0.000 2.374 252 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 252 D C 0.318 176.676 176.300 0.097 0.000 1.229 252 D CA -0.039 53.996 54.000 0.057 0.000 0.895 252 D CB 0.624 41.517 40.800 0.155 0.000 1.046 252 D HN 0.540 nan 8.370 nan 0.000 0.498 253 E N 3.048 123.302 120.200 0.091 0.000 2.451 253 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 253 E C 1.781 178.475 176.600 0.158 0.000 1.027 253 E CA -0.107 56.385 56.400 0.154 0.000 0.914 253 E CB 0.763 30.591 29.700 0.214 0.000 1.054 253 E HN 0.351 nan 8.360 nan 0.000 0.461 254 V N 0.806 120.788 119.914 0.114 0.000 2.282 254 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 254 V C 2.104 178.269 176.094 0.119 0.000 1.057 254 V CA 1.726 64.098 62.300 0.121 0.000 1.032 254 V CB -0.232 31.638 31.823 0.079 0.000 0.645 254 V HN 0.318 nan 8.190 nan 0.000 0.447 255 I N -1.591 119.003 120.570 0.039 0.000 2.628 255 I HA -0.102 4.068 4.170 -0.000 0.000 0.255 255 I C 2.194 178.352 176.117 0.068 0.000 1.119 255 I CA 0.673 61.973 61.300 -0.001 0.000 1.448 255 I CB -0.187 37.635 38.000 -0.297 0.000 1.133 255 I HN 0.300 nan 8.210 nan 0.000 0.438 256 C N 1.513 120.851 119.300 0.062 0.000 2.472 256 C HA 0.121 4.581 4.460 -0.000 0.000 0.278 256 C C 1.648 176.679 174.990 0.069 0.000 1.447 256 C CA -0.229 58.835 59.018 0.077 0.000 1.773 256 C CB -1.822 25.972 27.740 0.091 0.000 1.793 256 C HN 0.465 nan 8.230 nan 0.000 0.544 257 G N -1.428 107.438 108.800 0.110 0.000 2.539 257 G HA2 0.414 4.374 3.960 -0.000 0.000 0.258 257 G HA3 0.414 4.374 3.960 -0.000 0.000 0.258 257 G C -0.146 174.693 174.900 -0.100 0.000 1.202 257 G CA -0.092 44.969 45.100 -0.064 0.000 0.851 257 G HN 0.448 nan 8.290 nan 0.000 0.556 258 F N -0.652 119.082 119.950 -0.361 0.000 3.030 258 F HA -0.188 4.339 4.527 -0.000 0.000 0.309 258 F C 1.684 177.446 175.800 -0.064 0.000 0.941 258 F CA 1.381 59.262 58.000 -0.198 0.000 1.082 258 F CB -1.466 37.438 39.000 -0.160 0.000 1.113 258 F HN 1.640 nan 8.300 nan 0.000 0.716 259 G N -1.063 107.717 108.800 -0.032 0.000 2.195 259 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.246 259 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.246 259 G C 0.957 175.859 174.900 0.004 0.000 0.984 259 G CA 0.561 45.657 45.100 -0.007 0.000 0.633 259 G HN 0.637 nan 8.290 nan 0.000 0.525 260 R N 1.495 122.011 120.500 0.027 0.000 2.091 260 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 260 R C 2.677 179.003 176.300 0.042 0.000 1.136 260 R CA 3.035 59.173 56.100 0.064 0.000 0.959 260 R CB -0.950 29.415 30.300 0.107 0.000 0.856 260 R HN 0.768 nan 8.270 nan 0.000 0.437 261 T N -4.025 110.532 114.554 0.005 0.000 3.086 261 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 261 T C 1.168 175.845 174.700 -0.038 0.000 1.074 261 T CA 0.343 62.440 62.100 -0.006 0.000 0.988 261 T CB 0.380 69.238 68.868 -0.017 0.000 0.988 261 T HN 0.429 nan 8.240 nan 0.000 0.530 262 G N 0.940 109.711 108.800 -0.048 0.000 2.176 262 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.232 262 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.232 262 G C -0.072 174.766 174.900 -0.102 0.000 0.986 262 G CA -0.056 45.007 45.100 -0.062 0.000 0.643 262 G HN 0.613 nan 8.290 nan 0.000 0.522 263 K N -0.717 119.602 120.400 -0.134 0.000 2.395 263 K HA 0.811 5.130 4.320 -0.000 0.000 0.245 263 K C 1.424 177.881 176.600 -0.239 0.000 1.017 263 K CA -0.185 55.990 56.287 -0.186 0.000 0.852 263 K CB 1.339 33.711 32.500 -0.214 0.000 1.311 263 K HN 0.423 nan 8.250 nan 0.000 0.452 264 A N 0.924 123.560 122.820 -0.306 0.000 1.892 264 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 264 A C 0.196 177.283 177.584 -0.830 0.000 1.188 264 A CA 1.617 53.376 52.037 -0.463 0.000 0.631 264 A CB -0.348 18.407 19.000 -0.409 0.000 0.822 264 A HN 0.459 nan 8.150 nan 0.000 0.447 265 F N -3.825 115.936 119.950 -0.315 0.000 2.603 265 F HA 0.557 5.084 4.527 -0.000 0.000 0.317 265 F C 1.470 177.051 175.800 -0.365 0.000 1.066 265 F CA -0.415 57.371 58.000 -0.357 0.000 0.941 265 F CB 1.310 40.039 39.000 -0.452 0.000 1.291 265 F HN 0.025 nan 8.300 nan 0.000 0.472 266 G N 1.234 110.048 108.800 0.023 0.000 2.422 266 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 266 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 266 G C 0.713 175.635 174.900 0.037 0.000 1.146 266 G CA 0.531 45.649 45.100 0.030 0.000 0.769 266 G HN 0.502 nan 8.290 nan 0.000 0.547 270 Y N 1.537 121.881 120.300 0.072 0.000 2.584 270 Y HA 0.293 4.843 4.550 -0.000 0.000 0.254 270 Y C 0.051 176.015 175.900 0.107 0.000 1.177 270 Y CA -0.870 57.287 58.100 0.095 0.000 1.216 270 Y CB 0.163 38.693 38.460 0.117 0.000 1.172 270 Y HN -0.074 nan 8.280 nan 0.000 0.529 271 D N 0.742 121.261 120.400 0.199 0.000 2.699 271 D HA -0.141 4.498 4.640 -0.000 0.000 0.239 271 D C -0.845 175.575 176.300 0.199 0.000 1.136 271 D CA 0.925 55.027 54.000 0.171 0.000 0.668 271 D CB -0.857 40.020 40.800 0.128 0.000 1.060 271 D HN 0.189 nan 8.370 nan 0.000 0.429 272 V N -2.268 117.800 119.914 0.257 0.000 2.962 272 V HA 0.783 4.903 4.120 -0.000 0.000 0.313 272 V C -0.137 176.060 176.094 0.172 0.000 1.099 272 V CA -1.120 61.305 62.300 0.209 0.000 0.971 272 V CB 2.221 34.122 31.823 0.131 0.000 1.028 272 V HN 0.124 nan 8.190 nan 0.000 0.430 273 K N 3.956 124.412 120.400 0.093 0.000 2.404 273 K HA 0.680 5.000 4.320 -0.000 0.000 0.257 273 K C -2.879 173.629 176.600 -0.154 0.000 1.026 273 K CA -1.912 54.374 56.287 -0.001 0.000 0.951 273 K CB 1.413 33.971 32.500 0.096 0.000 1.203 273 K HN 0.601 nan 8.250 nan 0.000 0.446 274 P HA 0.124 nan 4.420 nan 0.000 0.275 274 P C -0.238 176.974 177.300 -0.146 0.000 1.228 274 P CA -0.325 62.514 63.100 -0.434 0.000 0.786 274 P CB 0.920 32.281 31.700 -0.566 0.000 0.927 275 D N 1.210 121.553 120.400 -0.094 0.000 2.144 275 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 275 D C 0.753 177.045 176.300 -0.013 0.000 0.984 275 D CA 1.643 55.629 54.000 -0.023 0.000 0.834 275 D CB 0.234 41.035 40.800 0.000 0.000 0.955 275 D HN 0.350 nan 8.370 nan 0.000 0.465 276 I N 0.247 120.771 120.570 -0.076 0.000 2.686 276 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 276 I C -0.947 175.039 176.117 -0.218 0.000 1.114 276 I CA -0.776 60.454 61.300 -0.117 0.000 1.038 276 I CB 2.765 40.692 38.000 -0.122 0.000 1.238 276 I HN -0.310 nan 8.210 nan 0.000 0.420 277 I N 3.807 124.200 120.570 -0.295 0.000 2.498 277 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 277 I C 0.213 176.185 176.117 -0.242 0.000 1.032 277 I CA -0.213 60.889 61.300 -0.330 0.000 1.073 277 I CB 2.377 40.054 38.000 -0.539 0.000 1.251 277 I HN 0.655 nan 8.210 nan 0.000 0.426 281 K N -1.660 118.808 120.400 0.113 0.000 4.822 281 K HA -0.339 3.981 4.320 -0.000 0.000 0.252 281 K C 1.428 178.053 176.600 0.042 0.000 0.687 281 K CA 2.320 58.671 56.287 0.107 0.000 0.808 281 K CB -1.617 30.980 32.500 0.161 0.000 0.777 281 K HN 1.482 nan 8.250 nan 0.000 0.840 282 G N 0.926 109.771 108.800 0.075 0.000 2.625 282 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 282 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 282 G C 1.232 175.882 174.900 -0.416 0.000 1.132 282 G CA 0.777 45.856 45.100 -0.035 0.000 0.782 282 G HN 0.486 nan 8.290 nan 0.000 0.538 283 I N 1.396 121.578 120.570 -0.647 0.000 2.264 283 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 283 I C 2.352 178.102 176.117 -0.611 0.000 1.111 283 I CA 1.911 62.526 61.300 -1.141 0.000 1.382 283 I CB 0.235 37.862 38.000 -0.622 0.000 1.060 283 I HN 0.292 nan 8.210 nan 0.000 0.418 284 T N -3.810 110.550 114.554 -0.323 0.000 3.132 284 T HA 0.255 4.605 4.350 -0.000 0.000 0.274 284 T C 0.785 175.405 174.700 -0.135 0.000 1.011 284 T CA 0.327 62.301 62.100 -0.210 0.000 0.899 284 T CB 0.357 69.166 68.868 -0.097 0.000 1.089 284 T HN 0.251 nan 8.240 nan 0.000 0.543 285 S N 1.043 116.660 115.700 -0.138 0.000 3.473 285 S HA -0.228 4.242 4.470 -0.000 0.000 0.339 285 S C 1.385 176.060 174.600 0.124 0.000 1.148 285 S CA 0.988 59.177 58.200 -0.018 0.000 0.969 285 S CB -1.986 61.182 63.200 -0.053 0.000 0.936 285 S HN 2.069 nan 8.310 nan 0.000 0.530 286 A N -2.455 120.410 122.820 0.075 0.000 2.861 286 A HA -0.312 4.008 4.320 -0.000 0.000 0.261 286 A C 0.915 178.568 177.584 0.115 0.000 1.351 286 A CA 1.848 53.932 52.037 0.077 0.000 0.904 286 A CB -2.392 16.634 19.000 0.045 0.000 1.076 286 A HN 0.789 nan 8.150 nan 0.000 0.729 287 Y N -1.235 119.025 120.300 -0.067 0.000 2.293 287 Y HA 0.317 4.867 4.550 -0.000 0.000 0.291 287 Y C 1.323 177.200 175.900 -0.037 0.000 1.137 287 Y CA 1.858 59.931 58.100 -0.046 0.000 1.202 287 Y CB 0.061 38.489 38.460 -0.053 0.000 0.990 287 Y HN 0.502 nan 8.280 nan 0.000 0.537 288 L N -0.745 120.546 121.223 0.113 0.000 2.424 288 L HA 0.408 4.748 4.340 -0.000 0.000 0.258 288 L C -2.696 174.184 176.870 0.018 0.000 0.995 288 L CA -2.308 52.555 54.840 0.038 0.000 0.821 288 L CB 2.551 44.620 42.059 0.017 0.000 1.383 288 L HN -0.290 nan 8.230 nan 0.000 0.410 289 P HA 0.429 nan 4.420 nan 0.000 0.282 289 P C -1.311 176.007 177.300 0.029 0.000 1.262 289 P CA -0.196 62.919 63.100 0.023 0.000 0.773 289 P CB 1.036 32.749 31.700 0.022 0.000 0.879 290 L N 2.697 123.946 121.223 0.044 0.000 2.643 290 L HA 0.625 4.965 4.340 -0.000 0.000 0.256 290 L C -1.100 175.828 176.870 0.097 0.000 0.931 290 L CA -0.034 54.842 54.840 0.061 0.000 0.895 290 L CB 1.842 43.902 42.059 0.002 0.000 1.430 290 L HN 0.527 nan 8.230 nan 0.000 0.419 291 S N 2.550 118.346 115.700 0.160 0.000 2.671 291 S HA 1.063 5.533 4.470 -0.000 0.000 0.277 291 S C -1.065 173.677 174.600 0.236 0.000 1.165 291 S CA -0.198 58.106 58.200 0.173 0.000 0.822 291 S CB 1.822 65.104 63.200 0.136 0.000 1.150 291 S HN 1.698 nan 8.310 nan 0.000 0.479 292 A N 0.440 123.358 122.820 0.162 0.000 2.574 292 A HA 0.788 5.108 4.320 -0.000 0.000 0.297 292 A C -0.834 176.737 177.584 -0.022 0.000 1.062 292 A CA -0.746 51.330 52.037 0.065 0.000 0.686 292 A CB 1.620 20.646 19.000 0.043 0.000 1.285 292 A HN 0.829 nan 8.150 nan 0.000 0.403 293 T N 1.895 116.399 114.554 -0.082 0.000 2.809 293 T HA 0.620 4.969 4.350 -0.000 0.000 0.296 293 T C -0.056 174.530 174.700 -0.191 0.000 1.015 293 T CA 0.178 62.199 62.100 -0.132 0.000 0.954 293 T CB 1.124 69.915 68.868 -0.128 0.000 0.950 293 T HN 1.266 nan 8.240 nan 0.000 0.450 294 A N 3.516 126.197 122.820 -0.232 0.000 2.274 294 A HA 0.755 5.075 4.320 -0.000 0.000 0.309 294 A C -0.276 177.237 177.584 -0.119 0.000 1.226 294 A CA -0.527 51.366 52.037 -0.240 0.000 0.853 294 A CB 0.513 19.241 19.000 -0.452 0.000 1.146 294 A HN 0.667 nan 8.150 nan 0.000 0.518 295 V N 3.451 123.364 119.914 -0.003 0.000 2.588 295 V HA 0.268 4.388 4.120 -0.000 0.000 0.304 295 V C 0.246 176.361 176.094 0.036 0.000 1.042 295 V CA -0.968 61.327 62.300 -0.008 0.000 0.877 295 V CB 1.873 33.592 31.823 -0.173 0.000 0.996 295 V HN 0.969 nan 8.190 nan 0.000 0.425 296 K N 2.319 122.677 120.400 -0.070 0.000 2.485 296 K HA 0.038 4.358 4.320 -0.000 0.000 0.277 296 K C 1.402 177.897 176.600 -0.176 0.000 0.990 296 K CA 0.070 56.178 56.287 -0.298 0.000 0.994 296 K CB 0.791 33.121 32.500 -0.283 0.000 0.906 296 K HN 0.640 nan 8.250 nan 0.000 0.488 297 R N 2.891 123.285 120.500 -0.177 0.000 2.103 297 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 297 R C 1.752 178.068 176.300 0.027 0.000 1.142 297 R CA 2.188 58.269 56.100 -0.031 0.000 0.960 297 R CB -0.030 30.248 30.300 -0.037 0.000 0.858 297 R HN 0.744 nan 8.270 nan 0.000 0.439 298 E N 0.791 120.970 120.200 -0.035 0.000 2.204 298 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 298 E C 1.965 178.572 176.600 0.011 0.000 0.990 298 E CA 1.421 57.821 56.400 -0.000 0.000 0.821 298 E CB -0.375 29.317 29.700 -0.013 0.000 0.750 298 E HN 0.574 nan 8.360 nan 0.000 0.477 299 I N 0.123 120.625 120.570 -0.113 0.000 2.233 299 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 299 I C 2.588 178.800 176.117 0.158 0.000 1.093 299 I CA 1.091 62.229 61.300 -0.269 0.000 1.380 299 I CB -0.463 37.221 38.000 -0.525 0.000 1.067 299 I HN 0.001 nan 8.210 nan 0.000 0.413 300 Y N 2.375 122.672 120.300 -0.005 0.000 2.256 300 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 300 Y C 2.442 178.477 175.900 0.224 0.000 1.155 300 Y CA 1.461 59.600 58.100 0.066 0.000 1.203 300 Y CB -0.264 38.170 38.460 -0.043 0.000 0.980 300 Y HN 0.160 nan 8.280 nan 0.000 0.530 301 E N -0.027 120.230 120.200 0.094 0.000 2.209 301 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 301 E C 2.213 178.830 176.600 0.028 0.000 0.993 301 E CA 1.001 57.404 56.400 0.006 0.000 0.819 301 E CB -0.477 29.250 29.700 0.046 0.000 0.745 301 E HN 0.561 nan 8.360 nan 0.000 0.477 302 A N -0.326 122.575 122.820 0.135 0.000 2.206 302 A HA -0.018 4.302 4.320 -0.000 0.000 0.211 302 A C 1.249 178.732 177.584 -0.168 0.000 1.158 302 A CA 0.308 52.343 52.037 -0.003 0.000 0.761 302 A CB -0.412 18.612 19.000 0.040 0.000 0.801 302 A HN 0.120 nan 8.150 nan 0.000 0.473 303 F N -0.829 119.077 119.950 -0.073 0.000 2.647 303 F HA 0.258 4.785 4.527 -0.000 0.000 0.300 303 F C 1.502 177.265 175.800 -0.061 0.000 1.106 303 F CA 0.040 58.019 58.000 -0.034 0.000 1.313 303 F CB 0.557 39.552 39.000 -0.008 0.000 1.007 303 F HN 0.040 nan 8.300 nan 0.000 0.536 304 K N 0.209 120.622 120.400 0.022 0.000 2.358 304 K HA 0.199 4.519 4.320 -0.000 0.000 0.197 304 K C 1.360 177.974 176.600 0.023 0.000 1.025 304 K CA -0.125 56.153 56.287 -0.015 0.000 1.104 304 K CB 0.448 32.899 32.500 -0.083 0.000 0.855 304 K HN 0.274 nan 8.250 nan 0.000 0.531 305 G N 1.063 109.882 108.800 0.032 0.000 2.651 305 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.260 305 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.260 305 G C 0.541 175.478 174.900 0.061 0.000 1.216 305 G CA -0.357 44.760 45.100 0.028 0.000 0.913 305 G HN -0.010 nan 8.290 nan 0.000 0.535 306 K N 0.250 120.674 120.400 0.041 0.000 2.393 306 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 306 K C 1.529 178.159 176.600 0.050 0.000 1.026 306 K CA 0.209 56.523 56.287 0.045 0.000 1.064 306 K CB 0.052 32.565 32.500 0.021 0.000 0.833 306 K HN 0.464 nan 8.250 nan 0.000 0.521 307 G N 1.484 110.309 108.800 0.042 0.000 2.484 307 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.235 307 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.235 307 G C 0.854 175.761 174.900 0.011 0.000 1.282 307 G CA -0.173 44.938 45.100 0.020 0.000 0.857 307 G HN 0.248 nan 8.290 nan 0.000 0.571 308 E N 0.783 120.923 120.200 -0.099 0.000 2.097 308 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 308 E C 0.718 177.053 176.600 -0.442 0.000 1.000 308 E CA 1.444 57.671 56.400 -0.289 0.000 0.804 308 E CB -0.118 29.245 29.700 -0.561 0.000 0.740 308 E HN 0.663 nan 8.360 nan 0.000 0.454 309 Y N 0.041 120.285 120.300 -0.093 0.000 2.555 309 Y HA 0.232 4.781 4.550 -0.000 0.000 0.259 309 Y C 1.204 176.974 175.900 -0.216 0.000 1.179 309 Y CA -0.164 57.806 58.100 -0.217 0.000 1.230 309 Y CB 0.554 38.934 38.460 -0.133 0.000 1.146 309 Y HN 0.054 nan 8.280 nan 0.000 0.526 310 E N 0.434 120.626 120.200 -0.014 0.000 2.358 310 E HA -0.042 4.307 4.350 -0.000 0.000 0.195 310 E C 0.128 176.825 176.600 0.161 0.000 1.010 310 E CA 0.317 56.739 56.400 0.036 0.000 0.856 310 E CB -0.032 29.703 29.700 0.058 0.000 0.795 310 E HN 0.432 nan 8.360 nan 0.000 0.504 311 F N -1.010 119.071 119.950 0.220 0.000 2.380 311 F HA 0.394 4.921 4.527 -0.000 0.000 0.321 311 F C 0.062 176.156 175.800 0.490 0.000 1.103 311 F CA -1.567 56.642 58.000 0.349 0.000 1.067 311 F CB 0.253 39.394 39.000 0.235 0.000 1.265 311 F HN -0.299 nan 8.300 nan 0.000 0.517 312 F N 2.914 123.183 119.950 0.531 0.000 2.490 312 F HA 0.338 4.865 4.527 -0.000 0.000 0.357 312 F C 0.466 176.460 175.800 0.323 0.000 1.166 312 F CA -1.088 57.102 58.000 0.316 0.000 1.116 312 F CB -0.051 39.002 39.000 0.088 0.000 1.171 312 F HN 0.444 nan 8.300 nan 0.000 0.576 313 R N 4.612 125.104 120.500 -0.013 0.000 4.138 313 R HA 0.114 4.454 4.340 -0.000 0.000 0.206 313 R C -0.993 175.191 176.300 -0.194 0.000 1.667 313 R CA -0.098 55.968 56.100 -0.057 0.000 1.481 313 R CB -0.385 29.855 30.300 -0.101 0.000 1.388 313 R HN 0.629 nan 8.270 nan 0.000 0.776 314 H N 0.336 119.127 119.070 -0.465 0.000 2.934 314 H HA 0.390 4.946 4.556 -0.000 0.000 0.340 314 H C -1.571 173.671 175.328 -0.144 0.000 1.008 314 H CA -0.918 54.806 56.048 -0.541 0.000 1.317 314 H CB 0.957 29.844 29.762 -1.460 0.000 1.670 314 H HN 0.219 nan 8.280 nan 0.000 0.516 315 I N 4.711 125.112 120.570 -0.280 0.000 2.465 315 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 315 I C -1.358 174.668 176.117 -0.151 0.000 1.014 315 I CA -0.438 60.824 61.300 -0.064 0.000 1.093 315 I CB 1.409 39.398 38.000 -0.017 0.000 1.267 315 I HN 0.696 nan 8.210 nan 0.000 0.431 316 N N 4.868 123.610 118.700 0.070 0.000 2.518 316 N HA 0.241 4.981 4.740 -0.000 0.000 0.254 316 N C 0.462 176.014 175.510 0.070 0.000 0.979 316 N CA -0.152 52.947 53.050 0.081 0.000 0.930 316 N CB 1.395 40.064 38.487 0.303 0.000 1.152 316 N HN 0.693 nan 8.380 nan 0.000 0.505 317 T N 2.717 117.236 114.554 -0.059 0.000 2.635 317 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 317 T C 1.072 175.851 174.700 0.131 0.000 1.040 317 T CA 1.587 63.631 62.100 -0.093 0.000 1.156 317 T CB -0.161 68.427 68.868 -0.467 0.000 0.863 317 T HN 0.460 nan 8.240 nan 0.000 0.430 318 F N 1.078 121.130 119.950 0.169 0.000 2.619 318 F HA 0.365 4.892 4.527 -0.000 0.000 0.293 318 F C 1.892 177.791 175.800 0.165 0.000 1.119 318 F CA -1.221 56.892 58.000 0.189 0.000 1.445 318 F CB -1.027 38.035 39.000 0.103 0.000 1.119 318 F HN 0.085 nan 8.300 nan 0.000 0.573 319 G N -0.159 108.831 108.800 0.316 0.000 2.265 319 G HA2 0.332 4.291 3.960 -0.000 0.000 0.240 319 G HA3 0.332 4.291 3.960 -0.000 0.000 0.240 319 G C 1.066 176.070 174.900 0.173 0.000 1.270 319 G CA 0.286 45.533 45.100 0.246 0.000 0.901 319 G HN 0.759 nan 8.290 nan 0.000 0.507 320 G N 1.476 110.332 108.800 0.093 0.000 2.212 320 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.255 320 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.255 320 G C 0.441 175.330 174.900 -0.019 0.000 1.062 320 G CA 0.146 45.151 45.100 -0.159 0.000 0.815 320 G HN 1.075 nan 8.290 nan 0.000 0.497 321 N N 0.496 119.208 118.700 0.020 0.000 2.412 321 N HA 0.114 4.854 4.740 -0.000 0.000 0.258 321 N C -0.453 174.997 175.510 -0.099 0.000 1.236 321 N CA -0.420 52.641 53.050 0.018 0.000 0.882 321 N CB 1.091 39.592 38.487 0.024 0.000 1.066 321 N HN 0.058 nan 8.380 nan 0.000 0.465 322 P HA -0.146 nan 4.420 nan 0.000 0.214 322 P C 0.893 178.091 177.300 -0.170 0.000 1.163 322 P CA 1.939 64.809 63.100 -0.383 0.000 0.889 322 P CB 0.013 31.401 31.700 -0.520 0.000 0.790 323 A N -0.261 122.488 122.820 -0.118 0.000 1.902 323 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 323 A C 2.325 179.868 177.584 -0.068 0.000 1.181 323 A CA 2.220 54.213 52.037 -0.072 0.000 0.623 323 A CB -1.617 17.358 19.000 -0.041 0.000 0.818 323 A HN 0.203 nan 8.150 nan 0.000 0.443 324 A N -1.075 121.702 122.820 -0.072 0.000 1.930 324 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 324 A C 2.300 179.818 177.584 -0.110 0.000 1.175 324 A CA 1.599 53.592 52.037 -0.073 0.000 0.627 324 A CB -1.199 17.765 19.000 -0.059 0.000 0.815 324 A HN 0.599 nan 8.150 nan 0.000 0.443 325 C N -1.002 118.216 119.300 -0.137 0.000 2.432 325 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 325 C C 3.325 178.244 174.990 -0.119 0.000 1.249 325 C CA 0.804 59.721 59.018 -0.168 0.000 1.725 325 C CB -1.325 26.295 27.740 -0.201 0.000 2.028 325 C HN 0.703 nan 8.230 nan 0.000 0.477 326 A N 0.046 122.810 122.820 -0.093 0.000 1.902 326 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 326 A C 2.152 179.686 177.584 -0.084 0.000 1.181 326 A CA 1.723 53.714 52.037 -0.076 0.000 0.623 326 A CB -0.707 18.253 19.000 -0.066 0.000 0.818 326 A HN 0.638 nan 8.150 nan 0.000 0.443 327 L N -0.763 120.407 121.223 -0.089 0.000 2.046 327 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 327 L C 2.760 179.537 176.870 -0.155 0.000 1.077 327 L CA 1.526 56.300 54.840 -0.110 0.000 0.747 327 L CB -0.345 41.662 42.059 -0.087 0.000 0.896 327 L HN 0.374 nan 8.230 nan 0.000 0.432 328 A N -0.058 122.666 122.820 -0.161 0.000 1.902 328 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 328 A C 2.177 179.639 177.584 -0.202 0.000 1.181 328 A CA 1.792 53.701 52.037 -0.214 0.000 0.623 328 A CB -0.851 18.022 19.000 -0.211 0.000 0.818 328 A HN 0.495 nan 8.150 nan 0.000 0.443 329 L N -0.913 120.225 121.223 -0.141 0.000 2.042 329 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 329 L C 2.616 179.434 176.870 -0.087 0.000 1.076 329 L CA 1.935 56.715 54.840 -0.100 0.000 0.749 329 L CB -0.297 41.725 42.059 -0.061 0.000 0.893 329 L HN 0.323 nan 8.230 nan 0.000 0.432 330 K N 0.309 120.652 120.400 -0.095 0.000 2.097 330 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 330 K C 1.851 178.387 176.600 -0.108 0.000 1.050 330 K CA 1.383 57.620 56.287 -0.084 0.000 0.938 330 K CB -0.353 32.094 32.500 -0.089 0.000 0.718 330 K HN 0.255 nan 8.250 nan 0.000 0.442 331 N N 0.157 118.755 118.700 -0.170 0.000 2.120 331 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 331 N C 1.629 177.053 175.510 -0.145 0.000 1.024 331 N CA 1.318 54.247 53.050 -0.201 0.000 0.852 331 N CB 0.007 38.322 38.487 -0.287 0.000 1.003 331 N HN 0.202 nan 8.380 nan 0.000 0.424 332 L N 0.815 121.935 121.223 -0.172 0.000 2.093 332 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 332 L C 2.556 179.525 176.870 0.166 0.000 1.085 332 L CA 0.989 55.770 54.840 -0.100 0.000 0.755 332 L CB -0.563 41.297 42.059 -0.331 0.000 0.904 332 L HN 0.328 nan 8.230 nan 0.000 0.435 333 E N 1.029 121.276 120.200 0.080 0.000 2.077 333 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 333 E C 2.328 178.975 176.600 0.078 0.000 0.989 333 E CA 1.105 57.563 56.400 0.096 0.000 0.800 333 E CB 0.029 29.755 29.700 0.043 0.000 0.746 333 E HN 0.452 nan 8.360 nan 0.000 0.452 334 I N 0.896 121.486 120.570 0.033 0.000 2.142 334 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 334 I C 2.441 178.593 176.117 0.058 0.000 1.078 334 I CA 1.085 62.397 61.300 0.021 0.000 1.343 334 I CB -0.216 37.767 38.000 -0.028 0.000 1.046 334 I HN 0.208 nan 8.210 nan 0.000 0.405 335 I N 0.380 121.010 120.570 0.101 0.000 2.208 335 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 335 I C 2.596 178.800 176.117 0.144 0.000 1.097 335 I CA 1.558 62.951 61.300 0.154 0.000 1.363 335 I CB -0.379 37.792 38.000 0.285 0.000 1.051 335 I HN 0.334 nan 8.210 nan 0.000 0.413 336 E N 1.112 121.422 120.200 0.183 0.000 2.028 336 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 336 E C 1.919 178.542 176.600 0.039 0.000 0.988 336 E CA 1.298 57.749 56.400 0.085 0.000 0.799 336 E CB 0.084 29.861 29.700 0.128 0.000 0.755 336 E HN 0.387 nan 8.360 nan 0.000 0.447 337 N N 0.874 119.604 118.700 0.050 0.000 2.223 337 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 337 N C 0.868 176.390 175.510 0.019 0.000 1.016 337 N CA 1.056 54.123 53.050 0.028 0.000 0.863 337 N CB -0.023 38.481 38.487 0.029 0.000 0.983 337 N HN 0.325 nan 8.380 nan 0.000 0.429 338 E N 0.063 120.277 120.200 0.025 0.000 2.465 338 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 338 E C -0.298 176.310 176.600 0.014 0.000 1.053 338 E CA -0.247 56.164 56.400 0.019 0.000 0.869 338 E CB -0.069 29.644 29.700 0.022 0.000 0.977 338 E HN 0.163 nan 8.360 nan 0.000 0.483 339 N N 0.763 119.468 118.700 0.007 0.000 2.735 339 N HA -0.204 4.535 4.740 -0.000 0.000 0.248 339 N C 0.295 175.803 175.510 -0.003 0.000 1.083 339 N CA 0.246 53.291 53.050 -0.009 0.000 0.703 339 N CB -1.340 37.140 38.487 -0.012 0.000 1.005 339 N HN 0.259 nan 8.380 nan 0.000 0.550 340 L N -0.521 120.710 121.223 0.014 0.000 2.201 340 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 340 L C 2.154 179.029 176.870 0.010 0.000 1.105 340 L CA 0.931 55.784 54.840 0.022 0.000 0.775 340 L CB -0.268 41.817 42.059 0.043 0.000 0.913 340 L HN 0.375 nan 8.230 nan 0.000 0.440 341 I N -0.105 120.458 120.570 -0.011 0.000 2.202 341 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 341 I C 2.587 178.676 176.117 -0.047 0.000 1.091 341 I CA 1.136 62.410 61.300 -0.043 0.000 1.368 341 I CB -0.102 37.834 38.000 -0.107 0.000 1.058 341 I HN 0.192 nan 8.210 nan 0.000 0.410 342 E N 0.904 121.075 120.200 -0.048 0.000 2.106 342 E HA -0.169 4.180 4.350 -0.000 0.000 0.192 342 E C 2.280 178.867 176.600 -0.021 0.000 0.984 342 E CA 1.096 57.472 56.400 -0.039 0.000 0.806 342 E CB 0.010 29.687 29.700 -0.040 0.000 0.750 342 E HN 0.109 nan 8.360 nan 0.000 0.458 343 R N -0.079 120.415 120.500 -0.010 0.000 2.096 343 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 343 R C 2.494 178.796 176.300 0.004 0.000 1.127 343 R CA 1.254 57.354 56.100 0.001 0.000 0.968 343 R CB -1.025 29.280 30.300 0.010 0.000 0.861 343 R HN 0.187 nan 8.270 nan 0.000 0.440 344 S N 0.438 116.139 115.700 0.002 0.000 2.356 344 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 344 S C 2.032 176.632 174.600 -0.001 0.000 1.032 344 S CA 1.360 59.563 58.200 0.006 0.000 1.005 344 S CB -0.133 63.071 63.200 0.007 0.000 0.867 344 S HN 0.417 nan 8.310 nan 0.000 0.449 345 A N 1.336 124.147 122.820 -0.014 0.000 1.883 345 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 345 A C 1.509 179.088 177.584 -0.008 0.000 1.186 345 A CA 1.142 53.169 52.037 -0.018 0.000 0.624 345 A CB -0.719 18.262 19.000 -0.032 0.000 0.822 345 A HN 0.736 nan 8.150 nan 0.000 0.444 349 S N 0.829 116.534 115.700 0.008 0.000 2.368 349 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 349 S C 2.204 176.809 174.600 0.008 0.000 1.030 349 S CA 1.542 59.746 58.200 0.008 0.000 0.999 349 S CB -0.226 62.977 63.200 0.005 0.000 0.844 349 S HN 0.319 nan 8.310 nan 0.000 0.459 350 L N 1.527 122.756 121.223 0.010 0.000 2.046 350 L HA -0.008 4.331 4.340 -0.000 0.000 0.208 350 L C 2.087 178.963 176.870 0.010 0.000 1.077 350 L CA 1.344 56.191 54.840 0.011 0.000 0.747 350 L CB -0.585 41.483 42.059 0.014 0.000 0.896 350 L HN 0.281 nan 8.230 nan 0.000 0.432 351 L N -1.085 120.144 121.223 0.010 0.000 2.046 351 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 351 L C 2.260 179.131 176.870 0.002 0.000 1.077 351 L CA 1.804 56.648 54.840 0.006 0.000 0.747 351 L CB -0.848 41.215 42.059 0.006 0.000 0.896 351 L HN 0.348 nan 8.230 nan 0.000 0.432 352 L N 0.102 121.328 121.223 0.004 0.000 2.027 352 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 352 L C 2.613 179.484 176.870 0.002 0.000 1.074 352 L CA 2.232 57.074 54.840 0.002 0.000 0.745 352 L CB -0.835 41.228 42.059 0.007 0.000 0.898 352 L HN 0.669 nan 8.230 nan 0.000 0.433 353 E N -1.558 118.645 120.200 0.005 0.000 2.047 353 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 353 E C 2.023 178.626 176.600 0.005 0.000 0.987 353 E CA 1.331 57.734 56.400 0.006 0.000 0.799 353 E CB -0.633 29.072 29.700 0.008 0.000 0.752 353 E HN 0.622 nan 8.360 nan 0.000 0.449 354 Q N 0.488 120.291 119.800 0.005 0.000 2.124 354 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 354 Q C 2.437 178.437 176.000 -0.001 0.000 0.977 354 Q CA 1.264 57.069 55.803 0.004 0.000 0.850 354 Q CB -0.084 28.658 28.738 0.007 0.000 0.901 354 Q HN 0.377 nan 8.270 nan 0.000 0.429 355 L N 0.570 121.789 121.223 -0.006 0.000 2.046 355 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 355 L C 2.304 179.169 176.870 -0.009 0.000 1.077 355 L CA 1.322 56.154 54.840 -0.013 0.000 0.747 355 L CB -0.221 41.826 42.059 -0.020 0.000 0.896 355 L HN 0.152 nan 8.230 nan 0.000 0.432 356 K N -0.232 120.165 120.400 -0.006 0.000 2.026 356 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 356 K C 1.992 178.595 176.600 0.005 0.000 1.048 356 K CA 1.503 57.789 56.287 -0.001 0.000 0.929 356 K CB -0.107 32.394 32.500 0.001 0.000 0.713 356 K HN 0.348 nan 8.250 nan 0.000 0.439 357 E N 0.484 120.687 120.200 0.006 0.000 2.051 357 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 357 E C 2.038 178.644 176.600 0.010 0.000 0.991 357 E CA 0.982 57.387 56.400 0.008 0.000 0.799 357 E CB 0.132 29.836 29.700 0.008 0.000 0.748 357 E HN 0.230 nan 8.360 nan 0.000 0.449 358 E N 0.241 120.445 120.200 0.007 0.000 2.072 358 E HA -0.116 4.233 4.350 -0.000 0.000 0.190 358 E C 2.078 178.689 176.600 0.018 0.000 0.982 358 E CA 1.044 57.448 56.400 0.007 0.000 0.803 358 E CB 0.112 29.811 29.700 -0.002 0.000 0.755 358 E HN 0.475 nan 8.360 nan 0.000 0.453 359 I N -4.234 116.347 120.570 0.018 0.000 4.225 359 I HA 0.428 4.598 4.170 -0.000 0.000 0.327 359 I C 1.583 177.730 176.117 0.051 0.000 1.422 359 I CA 0.150 61.475 61.300 0.042 0.000 1.150 359 I CB 0.478 38.481 38.000 0.005 0.000 1.192 359 I HN -0.141 nan 8.210 nan 0.000 0.440 360 G N 1.724 110.542 108.800 0.031 0.000 2.418 360 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 360 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 360 G C 1.314 176.243 174.900 0.048 0.000 1.158 360 G CA 0.853 45.969 45.100 0.027 0.000 0.771 360 G HN 0.566 nan 8.290 nan 0.000 0.545 361 E N -0.160 120.070 120.200 0.051 0.000 2.418 361 E HA -0.037 4.312 4.350 -0.000 0.000 0.197 361 E C 0.633 177.271 176.600 0.064 0.000 1.026 361 E CA -0.368 56.058 56.400 0.044 0.000 0.862 361 E CB -0.037 29.675 29.700 0.020 0.000 0.799 361 E HN 0.418 nan 8.360 nan 0.000 0.518 362 H N 2.040 121.106 119.070 -0.006 0.000 3.001 362 H HA -0.020 4.535 4.556 -0.000 0.000 0.334 362 H C -1.568 173.759 175.328 -0.002 0.000 1.034 362 H CA -1.319 54.725 56.048 -0.006 0.000 1.420 362 H CB 1.143 30.898 29.762 -0.012 0.000 1.405 362 H HN -0.061 nan 8.280 nan 0.000 0.593 363 P HA -0.067 nan 4.420 nan 0.000 0.230 363 P C 0.972 178.378 177.300 0.176 0.000 1.158 363 P CA 0.906 64.063 63.100 0.095 0.000 0.769 363 P CB 0.377 32.075 31.700 -0.004 0.000 0.807 364 L N -1.456 119.972 121.223 0.342 0.000 2.808 364 L HA 0.193 4.532 4.340 -0.000 0.000 0.246 364 L C 0.398 177.294 176.870 0.044 0.000 1.153 364 L CA -0.202 54.728 54.840 0.149 0.000 0.956 364 L CB 0.574 42.705 42.059 0.119 0.000 1.270 364 L HN -0.322 nan 8.230 nan 0.000 0.528 365 V N 1.128 121.073 119.914 0.052 0.000 2.339 365 V HA 0.230 4.350 4.120 -0.000 0.000 0.261 365 V C 1.387 177.483 176.094 0.003 0.000 1.058 365 V CA 0.145 62.434 62.300 -0.018 0.000 0.897 365 V CB 0.784 32.590 31.823 -0.029 0.000 1.052 365 V HN 0.366 nan 8.190 nan 0.000 0.480 366 G N 3.738 112.530 108.800 -0.014 0.000 2.396 366 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.214 366 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.214 366 G C 0.207 175.004 174.900 -0.171 0.000 1.166 366 G CA 0.557 45.671 45.100 0.023 0.000 0.793 366 G HN 0.653 nan 8.290 nan 0.000 0.533 367 D N -1.539 118.647 120.400 -0.356 0.000 2.803 367 D HA 0.426 5.066 4.640 -0.000 0.000 0.218 367 D C -1.302 174.841 176.300 -0.263 0.000 1.245 367 D CA -0.625 53.103 54.000 -0.452 0.000 0.821 367 D CB 1.534 41.643 40.800 -1.151 0.000 1.626 367 D HN -0.014 nan 8.370 nan 0.000 0.487 368 I N 3.429 123.904 120.570 -0.158 0.000 2.436 368 I HA 0.568 4.737 4.170 -0.000 0.000 0.289 368 I C -0.162 175.916 176.117 -0.065 0.000 1.010 368 I CA -0.721 60.521 61.300 -0.096 0.000 1.098 368 I CB 1.516 39.481 38.000 -0.058 0.000 1.266 368 I HN 0.348 nan 8.210 nan 0.000 0.434 369 R N 4.320 124.793 120.500 -0.045 0.000 2.764 369 R HA 0.962 5.301 4.340 -0.000 0.000 0.270 369 R C -0.915 175.394 176.300 0.013 0.000 1.014 369 R CA -1.005 55.088 56.100 -0.012 0.000 0.904 369 R CB 2.477 32.771 30.300 -0.010 0.000 1.236 369 R HN 0.720 nan 8.270 nan 0.000 0.466 370 G N 0.475 109.293 108.800 0.030 0.000 2.322 370 G HA2 0.364 4.324 3.960 -0.000 0.000 0.295 370 G HA3 0.364 4.324 3.960 -0.000 0.000 0.295 370 G C -1.981 172.947 174.900 0.046 0.000 1.369 370 G CA -0.873 44.254 45.100 0.046 0.000 0.821 370 G HN 0.550 nan 8.290 nan 0.000 0.536 371 K N -0.055 120.374 120.400 0.049 0.000 2.589 371 K HA 0.543 4.863 4.320 -0.000 0.000 0.253 371 K C 0.440 177.056 176.600 0.028 0.000 0.974 371 K CA 0.437 56.744 56.287 0.033 0.000 0.835 371 K CB 1.360 33.881 32.500 0.035 0.000 1.272 371 K HN 2.412 nan 8.250 nan 0.000 0.444 372 G N 2.426 111.234 108.800 0.013 0.000 2.601 372 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 372 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 372 G C -0.333 174.586 174.900 0.032 0.000 1.294 372 G CA -0.252 44.856 45.100 0.014 0.000 0.912 372 G HN 0.552 nan 8.290 nan 0.000 0.574 373 L N 0.217 121.464 121.223 0.040 0.000 2.583 373 L HA 0.529 4.869 4.340 -0.000 0.000 0.239 373 L C 0.019 176.936 176.870 0.079 0.000 1.347 373 L CA -0.118 54.749 54.840 0.046 0.000 1.246 373 L CB -0.176 41.906 42.059 0.039 0.000 1.496 373 L HN 0.462 nan 8.230 nan 0.000 0.413 374 L N 1.872 123.149 121.223 0.089 0.000 2.620 374 L HA 0.529 4.869 4.340 -0.000 0.000 0.261 374 L C -1.238 175.700 176.870 0.113 0.000 0.978 374 L CA -0.093 54.834 54.840 0.146 0.000 0.897 374 L CB 1.660 43.815 42.059 0.159 0.000 1.207 374 L HN -0.124 nan 8.230 nan 0.000 0.425 375 V N 3.075 123.050 119.914 0.101 0.000 2.760 375 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 375 V C 0.214 176.342 176.094 0.058 0.000 1.077 375 V CA -0.249 62.087 62.300 0.059 0.000 0.910 375 V CB 2.092 33.929 31.823 0.023 0.000 1.008 375 V HN 0.767 nan 8.190 nan 0.000 0.424 376 G N 3.364 112.188 108.800 0.040 0.000 2.513 376 G HA2 0.760 4.720 3.960 -0.000 0.000 0.317 376 G HA3 0.760 4.720 3.960 -0.000 0.000 0.317 376 G C -1.366 173.521 174.900 -0.023 0.000 1.277 376 G CA -0.516 44.600 45.100 0.027 0.000 0.955 376 G HN 0.553 nan 8.290 nan 0.000 0.484 377 I N 1.184 121.732 120.570 -0.036 0.000 2.390 377 I HA 0.244 4.414 4.170 -0.000 0.000 0.283 377 I C 0.063 176.136 176.117 -0.074 0.000 1.016 377 I CA -0.463 60.795 61.300 -0.070 0.000 1.151 377 I CB 2.005 39.963 38.000 -0.071 0.000 1.293 377 I HN 0.538 nan 8.210 nan 0.000 0.458 378 E N 7.103 127.234 120.200 -0.115 0.000 2.152 378 E HA 0.431 4.781 4.350 -0.000 0.000 0.285 378 E C -1.171 175.391 176.600 -0.064 0.000 1.043 378 E CA -0.401 55.947 56.400 -0.086 0.000 0.839 378 E CB 0.696 30.305 29.700 -0.151 0.000 1.069 378 E HN 0.508 nan 8.360 nan 0.000 0.399 379 L N 5.314 126.520 121.223 -0.028 0.000 2.307 379 L HA 0.524 4.864 4.340 -0.000 0.000 0.282 379 L C -0.339 176.537 176.870 0.010 0.000 1.051 379 L CA -1.024 53.800 54.840 -0.027 0.000 0.804 379 L CB 1.205 43.234 42.059 -0.050 0.000 1.197 379 L HN 0.432 nan 8.230 nan 0.000 0.431 380 V N -0.815 119.114 119.914 0.025 0.000 2.962 380 V HA 0.492 4.612 4.120 -0.000 0.000 0.313 380 V C 0.147 176.259 176.094 0.030 0.000 1.099 380 V CA -0.841 61.483 62.300 0.041 0.000 0.971 380 V CB 1.968 33.846 31.823 0.093 0.000 1.028 380 V HN 0.615 nan 8.190 nan 0.000 0.430 381 N N 1.055 119.765 118.700 0.015 0.000 2.331 381 N HA 0.062 4.802 4.740 -0.000 0.000 0.180 381 N C -0.138 175.389 175.510 0.027 0.000 1.019 381 N CA 1.374 54.433 53.050 0.015 0.000 0.881 381 N CB -0.007 38.478 38.487 -0.002 0.000 0.972 381 N HN 0.949 nan 8.380 nan 0.000 0.435 382 D N -0.902 119.518 120.400 0.034 0.000 2.891 382 D HA 0.202 4.842 4.640 -0.000 0.000 0.224 382 D C 0.102 176.436 176.300 0.056 0.000 1.321 382 D CA -0.362 53.661 54.000 0.037 0.000 0.929 382 D CB 1.255 42.069 40.800 0.023 0.000 1.551 382 D HN -0.267 nan 8.370 nan 0.000 0.574 383 K N 1.416 121.855 120.400 0.065 0.000 2.211 383 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 383 K C 1.113 177.757 176.600 0.073 0.000 1.050 383 K CA 0.727 57.068 56.287 0.089 0.000 0.945 383 K CB 0.468 33.017 32.500 0.083 0.000 0.732 383 K HN 0.426 nan 8.250 nan 0.000 0.451 384 E N -0.138 120.089 120.200 0.045 0.000 2.051 384 E HA -0.094 4.255 4.350 -0.000 0.000 0.189 384 E C 2.129 178.736 176.600 0.012 0.000 0.979 384 E CA 1.659 58.075 56.400 0.027 0.000 0.803 384 E CB -0.265 29.448 29.700 0.020 0.000 0.761 384 E HN 0.410 nan 8.360 nan 0.000 0.451 385 T N -1.556 113.006 114.554 0.013 0.000 3.043 385 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 385 T C 0.810 175.509 174.700 -0.002 0.000 1.094 385 T CA 0.485 62.587 62.100 0.002 0.000 1.127 385 T CB 0.022 68.893 68.868 0.004 0.000 0.905 385 T HN 0.106 nan 8.240 nan 0.000 0.490 386 K N 0.943 121.355 120.400 0.020 0.000 3.281 386 K HA -0.162 4.158 4.320 -0.000 0.000 0.295 386 K C -0.014 176.614 176.600 0.046 0.000 1.233 386 K CA 0.725 57.039 56.287 0.045 0.000 0.866 386 K CB -1.689 30.769 32.500 -0.071 0.000 1.265 386 K HN 0.747 nan 8.250 nan 0.000 0.482 387 E N 1.864 122.072 120.200 0.013 0.000 2.366 387 E HA 0.050 4.400 4.350 -0.000 0.000 0.266 387 E C -2.306 174.262 176.600 -0.053 0.000 1.015 387 E CA -1.837 54.541 56.400 -0.035 0.000 0.906 387 E CB 0.601 30.280 29.700 -0.035 0.000 0.979 387 E HN -0.071 nan 8.360 nan 0.000 0.443 388 P HA -0.052 nan 4.420 nan 0.000 0.265 388 P C -0.003 177.242 177.300 -0.092 0.000 1.187 388 P CA 0.329 63.345 63.100 -0.140 0.000 0.766 388 P CB 0.428 31.919 31.700 -0.347 0.000 0.820 389 I N 2.522 123.064 120.570 -0.048 0.000 2.938 389 I HA -0.006 4.163 4.170 -0.000 0.000 0.285 389 I C 0.453 176.544 176.117 -0.044 0.000 1.182 389 I CA -0.084 61.195 61.300 -0.034 0.000 1.388 389 I CB 0.455 38.442 38.000 -0.021 0.000 1.390 389 I HN 0.294 nan 8.210 nan 0.000 0.600 390 D N 5.170 125.550 120.400 -0.032 0.000 2.443 390 D HA -0.044 4.596 4.640 -0.000 0.000 0.239 390 D C 0.830 177.116 176.300 -0.024 0.000 1.136 390 D CA 0.120 54.102 54.000 -0.030 0.000 0.879 390 D CB 0.462 41.250 40.800 -0.019 0.000 1.195 390 D HN 0.450 nan 8.370 nan 0.000 0.443 391 N N 1.539 120.226 118.700 -0.022 0.000 2.149 391 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 391 N C 0.910 176.414 175.510 -0.010 0.000 1.019 391 N CA 0.958 54.001 53.050 -0.013 0.000 0.857 391 N CB 0.018 38.501 38.487 -0.006 0.000 0.997 391 N HN 0.433 nan 8.380 nan 0.000 0.426 392 D N 0.745 121.139 120.400 -0.009 0.000 2.144 392 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 392 D C 1.809 178.104 176.300 -0.010 0.000 0.984 392 D CA 0.928 54.923 54.000 -0.007 0.000 0.834 392 D CB 0.000 40.797 40.800 -0.005 0.000 0.955 392 D HN 0.353 nan 8.370 nan 0.000 0.465 393 K N 0.321 120.714 120.400 -0.011 0.000 2.031 393 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 393 K C 2.301 178.888 176.600 -0.021 0.000 1.049 393 K CA 0.360 56.640 56.287 -0.012 0.000 0.939 393 K CB -0.067 32.428 32.500 -0.009 0.000 0.717 393 K HN 0.110 nan 8.250 nan 0.000 0.438 394 I N 0.804 121.359 120.570 -0.024 0.000 2.315 394 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 394 I C 2.144 178.245 176.117 -0.027 0.000 1.117 394 I CA 1.009 62.291 61.300 -0.031 0.000 1.404 394 I CB -0.049 37.935 38.000 -0.027 0.000 1.071 394 I HN 0.104 nan 8.210 nan 0.000 0.419 395 A N 0.377 123.185 122.820 -0.020 0.000 1.933 395 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 395 A C 2.464 180.037 177.584 -0.020 0.000 1.175 395 A CA 2.055 54.081 52.037 -0.018 0.000 0.628 395 A CB -1.003 17.990 19.000 -0.012 0.000 0.814 395 A HN 0.626 nan 8.150 nan 0.000 0.444 396 S N -0.476 115.214 115.700 -0.017 0.000 2.402 396 S HA -0.100 4.369 4.470 -0.000 0.000 0.229 396 S C 1.735 176.322 174.600 -0.020 0.000 1.021 396 S CA 1.384 59.575 58.200 -0.015 0.000 0.974 396 S CB -0.772 62.422 63.200 -0.010 0.000 0.800 396 S HN 0.237 nan 8.310 nan 0.000 0.484 397 V N 1.640 121.537 119.914 -0.029 0.000 2.358 397 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 397 V C 2.695 178.765 176.094 -0.041 0.000 1.047 397 V CA 1.554 63.830 62.300 -0.040 0.000 1.035 397 V CB -0.743 31.045 31.823 -0.059 0.000 0.658 397 V HN 0.465 nan 8.190 nan 0.000 0.452 398 V N 0.920 120.810 119.914 -0.040 0.000 2.332 398 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 398 V C 2.305 178.380 176.094 -0.032 0.000 1.055 398 V CA 2.186 64.460 62.300 -0.043 0.000 1.038 398 V CB -0.846 30.950 31.823 -0.045 0.000 0.651 398 V HN 0.588 nan 8.190 nan 0.000 0.450 399 N N 0.544 119.229 118.700 -0.024 0.000 2.216 399 N HA -0.062 4.677 4.740 -0.000 0.000 0.183 399 N C 1.896 177.407 175.510 0.001 0.000 1.017 399 N CA 1.546 54.589 53.050 -0.013 0.000 0.861 399 N CB -0.495 37.985 38.487 -0.012 0.000 0.986 399 N HN 0.487 nan 8.380 nan 0.000 0.428 400 A N 0.705 123.522 122.820 -0.006 0.000 1.902 400 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 400 A C 2.627 180.212 177.584 0.003 0.000 1.181 400 A CA 1.175 53.211 52.037 -0.002 0.000 0.623 400 A CB -1.007 17.986 19.000 -0.011 0.000 0.818 400 A HN 0.407 nan 8.150 nan 0.000 0.443 401 C N -0.760 118.534 119.300 -0.010 0.000 2.429 401 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 401 C C 2.714 177.735 174.990 0.052 0.000 1.262 401 C CA 1.391 60.403 59.018 -0.010 0.000 1.733 401 C CB -0.978 26.738 27.740 -0.039 0.000 2.010 401 C HN 0.759 nan 8.230 nan 0.000 0.483 402 K N 0.795 121.231 120.400 0.060 0.000 2.097 402 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 402 K C 2.045 178.782 176.600 0.228 0.000 1.049 402 K CA 1.369 57.740 56.287 0.140 0.000 0.933 402 K CB -0.193 32.335 32.500 0.047 0.000 0.717 402 K HN 0.330 nan 8.250 nan 0.000 0.442 403 E N 0.678 120.954 120.200 0.125 0.000 2.110 403 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 403 E C 1.191 177.842 176.600 0.085 0.000 0.988 403 E CA 1.017 57.476 56.400 0.098 0.000 0.804 403 E CB 0.172 29.903 29.700 0.052 0.000 0.745 403 E HN 0.109 nan 8.360 nan 0.000 0.458 404 K N -0.489 119.963 120.400 0.088 0.000 2.437 404 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 404 K C 0.638 177.354 176.600 0.193 0.000 1.024 404 K CA 0.403 56.745 56.287 0.091 0.000 1.148 404 K CB 0.142 32.659 32.500 0.028 0.000 0.860 404 K HN 0.219 nan 8.250 nan 0.000 0.515 405 G N 1.355 110.277 108.800 0.204 0.000 2.176 405 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 405 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 405 G C -0.396 174.757 174.900 0.422 0.000 1.024 405 G CA 0.329 45.592 45.100 0.270 0.000 0.755 405 G HN 0.291 nan 8.290 nan 0.000 0.507 406 L N 0.387 121.788 121.223 0.297 0.000 2.333 406 L HA 0.798 5.138 4.340 -0.000 0.000 0.280 406 L C 0.043 176.964 176.870 0.086 0.000 1.004 406 L CA -1.234 53.711 54.840 0.175 0.000 0.820 406 L CB 1.282 43.361 42.059 0.033 0.000 1.247 406 L HN 0.121 nan 8.230 nan 0.000 0.416 407 I N 6.500 127.076 120.570 0.011 0.000 2.301 407 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 407 I C -0.204 175.850 176.117 -0.104 0.000 1.046 407 I CA 0.019 61.270 61.300 -0.082 0.000 1.282 407 I CB 1.015 38.926 38.000 -0.147 0.000 1.409 407 I HN 0.572 nan 8.210 nan 0.000 0.484 408 I N 5.144 125.651 120.570 -0.105 0.000 2.603 408 I HA 0.686 4.855 4.170 -0.000 0.000 0.300 408 I C 0.387 176.421 176.117 -0.139 0.000 1.017 408 I CA -0.321 60.905 61.300 -0.123 0.000 1.098 408 I CB 1.761 39.702 38.000 -0.098 0.000 1.279 408 I HN 0.566 nan 8.210 nan 0.000 0.437 409 G N 4.971 113.666 108.800 -0.175 0.000 2.511 409 G HA2 0.637 4.596 3.960 -0.000 0.000 0.316 409 G HA3 0.637 4.596 3.960 -0.000 0.000 0.316 409 G C -1.318 173.522 174.900 -0.100 0.000 1.210 409 G CA -0.639 44.354 45.100 -0.178 0.000 0.969 409 G HN 0.729 nan 8.290 nan 0.000 0.492 410 R N -0.603 119.865 120.500 -0.054 0.000 2.643 410 R HA 0.156 4.495 4.340 -0.000 0.000 0.269 410 R C -0.871 175.457 176.300 0.046 0.000 1.037 410 R CA -0.763 55.335 56.100 -0.003 0.000 0.894 410 R CB 1.178 31.470 30.300 -0.013 0.000 1.238 410 R HN 0.625 nan 8.270 nan 0.000 0.459 411 N N 2.106 120.850 118.700 0.074 0.000 3.243 411 N HA 0.079 4.819 4.740 -0.000 0.000 0.310 411 N C 0.060 175.612 175.510 0.069 0.000 1.313 411 N CA -0.125 52.982 53.050 0.095 0.000 1.204 411 N CB 0.636 39.190 38.487 0.111 0.000 1.483 411 N HN 0.672 nan 8.380 nan 0.000 0.553 415 T N 2.349 116.958 114.554 0.091 0.000 2.824 415 T HA 0.828 5.178 4.350 -0.000 0.000 0.282 415 T C -0.124 174.656 174.700 0.133 0.000 0.993 415 T CA -0.033 62.121 62.100 0.090 0.000 0.967 415 T CB 1.593 70.496 68.868 0.058 0.000 0.960 415 T HN 0.833 nan 8.240 nan 0.000 0.441 416 A N 1.724 124.604 122.820 0.100 0.000 2.524 416 A HA 0.531 4.851 4.320 -0.000 0.000 0.250 416 A C 1.564 179.249 177.584 0.169 0.000 1.078 416 A CA 0.529 52.620 52.037 0.090 0.000 0.761 416 A CB -0.888 18.128 19.000 0.026 0.000 1.012 416 A HN 1.750 nan 8.150 nan 0.000 0.500 417 G N 0.851 109.703 108.800 0.086 0.000 2.179 417 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 417 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 417 G C 0.039 174.818 174.900 -0.202 0.000 0.977 417 G CA 0.946 46.026 45.100 -0.033 0.000 0.641 417 G HN 0.971 nan 8.290 nan 0.000 0.533 418 Y N 0.153 120.462 120.300 0.014 0.000 2.634 418 Y HA 0.410 4.960 4.550 -0.000 0.000 0.292 418 Y C 1.034 176.952 175.900 0.030 0.000 0.996 418 Y CA -0.760 57.355 58.100 0.025 0.000 1.165 418 Y CB 0.527 39.004 38.460 0.028 0.000 1.194 418 Y HN 0.126 nan 8.280 nan 0.000 0.585 419 N N 0.810 119.565 118.700 0.091 0.000 2.295 419 N HA -0.028 4.711 4.740 -0.000 0.000 0.221 419 N C 0.840 176.377 175.510 0.045 0.000 1.129 419 N CA 0.080 53.172 53.050 0.071 0.000 0.836 419 N CB -0.106 38.410 38.487 0.048 0.000 1.040 419 N HN 0.445 nan 8.380 nan 0.000 0.494 420 N N 0.113 118.842 118.700 0.048 0.000 2.270 420 N HA 0.026 4.766 4.740 -0.000 0.000 0.198 420 N C -0.243 175.283 175.510 0.026 0.000 1.117 420 N CA 0.035 53.098 53.050 0.021 0.000 0.845 420 N CB 0.613 39.102 38.487 0.002 0.000 0.980 420 N HN 0.168 nan 8.380 nan 0.000 0.486 421 I N 1.614 122.211 120.570 0.046 0.000 2.339 421 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 421 I C 0.077 176.208 176.117 0.023 0.000 0.994 421 I CA -0.854 60.468 61.300 0.036 0.000 1.191 421 I CB 1.662 39.702 38.000 0.066 0.000 1.343 421 I HN -0.186 nan 8.210 nan 0.000 0.458 422 L N 6.041 127.259 121.223 -0.008 0.000 2.426 422 L HA 0.298 4.637 4.340 -0.000 0.000 0.271 422 L C 0.469 177.332 176.870 -0.012 0.000 1.169 422 L CA -0.019 54.806 54.840 -0.025 0.000 0.836 422 L CB 0.611 42.639 42.059 -0.051 0.000 1.112 422 L HN 0.634 nan 8.230 nan 0.000 0.465 423 T N 1.236 115.767 114.554 -0.037 0.000 2.848 423 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 423 T C -0.641 173.977 174.700 -0.137 0.000 0.995 423 T CA -0.793 61.282 62.100 -0.042 0.000 0.970 423 T CB 1.380 70.245 68.868 -0.005 0.000 0.976 423 T HN 0.318 nan 8.240 nan 0.000 0.441 424 L N 2.499 123.667 121.223 -0.092 0.000 2.325 424 L HA 0.755 5.095 4.340 -0.000 0.000 0.281 424 L C 0.008 176.826 176.870 -0.088 0.000 1.004 424 L CA -1.121 53.648 54.840 -0.118 0.000 0.823 424 L CB 1.898 43.915 42.059 -0.070 0.000 1.236 424 L HN 0.992 nan 8.230 nan 0.000 0.415 425 A N 4.881 127.603 122.820 -0.164 0.000 3.030 425 A HA 0.603 4.923 4.320 -0.000 0.000 0.335 425 A C -2.614 174.937 177.584 -0.056 0.000 1.089 425 A CA -1.246 50.762 52.037 -0.049 0.000 0.807 425 A CB 0.045 19.068 19.000 0.038 0.000 1.099 425 A HN 0.310 nan 8.150 nan 0.000 0.474 426 P HA 0.346 nan 4.420 nan 0.000 0.274 426 P C -2.883 174.416 177.300 -0.002 0.000 1.237 426 P CA -1.467 61.613 63.100 -0.033 0.000 0.793 426 P CB 0.063 31.743 31.700 -0.034 0.000 0.977 427 P HA 0.130 nan 4.420 nan 0.000 0.269 427 P C 0.973 178.285 177.300 0.019 0.000 1.209 427 P CA 0.169 63.273 63.100 0.007 0.000 0.776 427 P CB 0.228 31.935 31.700 0.011 0.000 0.876 428 L N 2.275 123.513 121.223 0.024 0.000 2.551 428 L HA -0.076 4.264 4.340 -0.000 0.000 0.228 428 L C 1.693 178.581 176.870 0.030 0.000 1.153 428 L CA 0.719 55.577 54.840 0.029 0.000 0.851 428 L CB -0.688 41.392 42.059 0.035 0.000 0.959 428 L HN 0.290 nan 8.230 nan 0.000 0.451 429 V N -3.000 116.934 119.914 0.034 0.000 3.623 429 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 429 V C 1.185 177.309 176.094 0.050 0.000 1.248 429 V CA -0.318 62.007 62.300 0.042 0.000 1.156 429 V CB -0.634 31.220 31.823 0.052 0.000 0.870 429 V HN 0.218 nan 8.190 nan 0.000 0.453 430 I N 2.869 123.463 120.570 0.041 0.000 2.815 430 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 430 I C 0.908 177.055 176.117 0.050 0.000 1.209 430 I CA 0.716 62.041 61.300 0.043 0.000 1.431 430 I CB 0.950 38.962 38.000 0.021 0.000 1.351 430 I HN 0.608 nan 8.210 nan 0.000 0.585 431 S N 4.033 119.774 115.700 0.068 0.000 2.690 431 S HA 0.306 4.776 4.470 -0.000 0.000 0.291 431 S C 0.872 175.512 174.600 0.065 0.000 1.138 431 S CA -0.414 57.825 58.200 0.066 0.000 1.013 431 S CB 1.771 65.019 63.200 0.080 0.000 1.053 431 S HN 0.705 nan 8.310 nan 0.000 0.539 432 S N 0.538 116.272 115.700 0.056 0.000 2.374 432 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 432 S C 1.731 176.374 174.600 0.072 0.000 1.037 432 S CA 1.754 59.986 58.200 0.054 0.000 1.024 432 S CB -0.614 62.612 63.200 0.043 0.000 0.861 432 S HN 0.894 nan 8.310 nan 0.000 0.456 433 E N 0.839 121.090 120.200 0.085 0.000 2.107 433 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 433 E C 1.818 178.515 176.600 0.162 0.000 0.982 433 E CA 0.945 57.410 56.400 0.109 0.000 0.809 433 E CB -0.024 29.733 29.700 0.096 0.000 0.756 433 E HN 0.568 nan 8.360 nan 0.000 0.459 434 E N 0.386 120.684 120.200 0.164 0.000 2.106 434 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 434 E C 2.114 178.820 176.600 0.176 0.000 0.984 434 E CA 0.752 57.273 56.400 0.202 0.000 0.806 434 E CB 0.045 29.833 29.700 0.147 0.000 0.750 434 E HN 0.354 nan 8.360 nan 0.000 0.458 435 I N 1.128 121.764 120.570 0.109 0.000 2.226 435 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 435 I C 2.481 178.644 176.117 0.076 0.000 1.100 435 I CA 1.106 62.449 61.300 0.071 0.000 1.374 435 I CB -0.949 37.079 38.000 0.047 0.000 1.057 435 I HN 0.081 nan 8.210 nan 0.000 0.413 436 A N 0.704 123.584 122.820 0.100 0.000 1.902 436 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 436 A C 2.270 179.916 177.584 0.104 0.000 1.181 436 A CA 1.388 53.478 52.037 0.087 0.000 0.623 436 A CB -1.024 18.033 19.000 0.095 0.000 0.818 436 A HN 0.407 nan 8.150 nan 0.000 0.443 437 F N 0.814 120.793 119.950 0.049 0.000 2.102 437 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 437 F C 2.214 178.024 175.800 0.017 0.000 1.105 437 F CA 1.974 60.011 58.000 0.061 0.000 1.239 437 F CB -0.382 38.697 39.000 0.132 0.000 0.991 437 F HN 0.034 nan 8.300 nan 0.000 0.474 438 V N 1.198 121.118 119.914 0.010 0.000 2.231 438 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 438 V C 2.454 178.450 176.094 -0.163 0.000 1.054 438 V CA 2.453 64.692 62.300 -0.102 0.000 1.015 438 V CB -0.717 31.093 31.823 -0.021 0.000 0.638 438 V HN 0.404 nan 8.190 nan 0.000 0.444 439 I N 0.417 120.932 120.570 -0.092 0.000 2.252 439 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 439 I C 2.608 178.662 176.117 -0.105 0.000 1.102 439 I CA 1.591 62.844 61.300 -0.079 0.000 1.385 439 I CB -0.975 37.004 38.000 -0.036 0.000 1.064 439 I HN 0.423 nan 8.210 nan 0.000 0.414 440 G N 0.352 109.078 108.800 -0.123 0.000 2.418 440 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 440 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 440 G C 1.664 176.452 174.900 -0.187 0.000 1.158 440 G CA 1.434 46.459 45.100 -0.125 0.000 0.771 440 G HN 0.277 nan 8.290 nan 0.000 0.545 441 T N 1.026 115.376 114.554 -0.341 0.000 2.737 441 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 441 T C 2.238 176.822 174.700 -0.194 0.000 1.038 441 T CA 1.153 63.047 62.100 -0.343 0.000 1.144 441 T CB -0.241 68.277 68.868 -0.583 0.000 0.866 441 T HN 0.121 nan 8.240 nan 0.000 0.434 442 L N 1.677 122.796 121.223 -0.173 0.000 2.017 442 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 442 L C 2.371 179.190 176.870 -0.086 0.000 1.073 442 L CA 1.910 56.680 54.840 -0.116 0.000 0.745 442 L CB -0.675 41.320 42.059 -0.106 0.000 0.894 442 L HN 0.106 nan 8.230 nan 0.000 0.432 443 K N -1.389 118.967 120.400 -0.074 0.000 2.044 443 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 443 K C 1.884 178.473 176.600 -0.019 0.000 1.049 443 K CA 2.221 58.487 56.287 -0.034 0.000 0.927 443 K CB -0.314 32.170 32.500 -0.027 0.000 0.713 443 K HN 0.429 nan 8.250 nan 0.000 0.443 444 T N 1.180 115.709 114.554 -0.041 0.000 2.746 444 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 444 T C 1.026 175.714 174.700 -0.021 0.000 1.039 444 T CA 0.963 63.045 62.100 -0.029 0.000 1.142 444 T CB -0.278 68.564 68.868 -0.044 0.000 0.866 444 T HN 0.483 nan 8.240 nan 0.000 0.444 448 R N 2.037 122.568 120.500 0.051 0.000 2.313 448 R HA 0.180 4.519 4.340 -0.000 0.000 0.199 448 R C 1.042 177.367 176.300 0.043 0.000 0.958 448 R CA 0.384 56.504 56.100 0.033 0.000 1.047 448 R CB -0.228 30.080 30.300 0.014 0.000 0.955 448 R HN 0.240 nan 8.270 nan 0.000 0.481 449 I N 0.000 120.619 120.570 0.082 0.000 2.984 449 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 449 I CA 0.000 61.356 61.300 0.093 0.000 1.566 449 I CB 0.000 38.032 38.000 0.053 0.000 1.214 449 I HN 0.000 nan 8.210 nan 0.000 0.494