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 1fok_1_A DATA FIRST_RESID 4 DATA SEQUENCE KIRTFGWVQN PGKFENLKRV VQVFDRNSKV HNEVKNIKIP TLVKESKIQK DATA SEQUENCE ELVAIMNQHD LIYTYKELVG TGTSIRSEAP CDAIIQATIA DQGNKKGYID DATA SEQUENCE NWSSDGFLRW AHALGFIEYI NKSDSFVITD VGLAYSKSAD GSAIEKEILI DATA SEQUENCE EAISSYPPAI RILTLLEDGQ HLTKFDLGKN LGFSGESGFT SLPEGILLDT DATA SEQUENCE LANAMPKDKG EIRNNWEGSS DKYARMIGGW LDKLGLVKQG KKEFIIPTXX DATA SEQUENCE XPDNKEFISH AFKITGEGLK VLRRAKGSXX XXXVPKRVYW EMLATNLTDK DATA SEQUENCE EYVRTRRALI LEILIKAGSL KIEQIQDNLK KLGFDEVIET IENDIKGLIN DATA SEQUENCE TGIFIEIKGR FYQLKDHILQ FVIPNRGVTK QLVKSELEEK KSELRHKLKY DATA SEQUENCE VPHEYIELIE IARNSTQDRI LEMKVMEFFM KVYGYRGKHL GGSRKPDGAI DATA SEQUENCE YTVGSPIDYG VIVDTKAYSG GYNLPIGQAD EMQRYVEENQ TRNKHINPNE DATA SEQUENCE WWKVYPSSVT EFKFLFVSGH FKGNYKAQLT RLNHITNCNG AVLSVEELLI DATA SEQUENCE GGEMIKAGTL TLEEVRRKFN NGEINF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.683 176.600 0.138 0.000 0.988 4 K CA 0.000 56.355 56.287 0.112 0.000 0.838 4 K CB 0.000 32.550 32.500 0.083 0.000 1.064 5 I N 3.800 124.436 120.570 0.110 0.000 2.471 5 I HA 0.168 4.339 4.170 0.002 0.000 0.286 5 I C 0.491 176.590 176.117 -0.030 0.000 1.079 5 I CA 0.222 61.599 61.300 0.127 0.000 1.398 5 I CB 0.592 38.665 38.000 0.121 0.000 1.403 5 I HN 0.196 nan 8.210 nan 0.000 0.530 6 R N 3.494 123.922 120.500 -0.120 0.000 2.888 6 R HA 0.637 4.978 4.340 0.002 0.000 0.264 6 R C -1.064 174.942 176.300 -0.490 0.000 1.045 6 R CA -0.911 54.929 56.100 -0.434 0.000 0.962 6 R CB 2.443 32.251 30.300 -0.820 0.000 1.210 6 R HN 0.438 nan 8.270 nan 0.000 0.479 7 T N 1.751 115.961 114.554 -0.575 0.000 2.809 7 T HA 0.576 4.927 4.350 0.002 0.000 0.284 7 T C -1.118 173.332 174.700 -0.416 0.000 0.992 7 T CA -0.371 61.525 62.100 -0.339 0.000 0.957 7 T CB 0.397 69.198 68.868 -0.113 0.000 0.942 7 T HN 0.189 nan 8.240 nan 0.000 0.439 8 F N 0.262 120.255 119.950 0.071 0.000 2.654 8 F HA 0.775 5.303 4.527 0.002 0.000 0.334 8 F C 1.427 177.295 175.800 0.112 0.000 1.078 8 F CA -0.435 57.598 58.000 0.056 0.000 0.986 8 F CB 1.294 40.282 39.000 -0.019 0.000 1.362 8 F HN 0.690 nan 8.300 nan 0.000 0.498 9 G N -0.472 108.482 108.800 0.257 0.000 2.317 9 G HA2 -0.283 3.678 3.960 0.002 0.000 0.227 9 G HA3 -0.283 3.678 3.960 0.002 0.000 0.227 9 G C -0.574 174.166 174.900 -0.268 0.000 1.042 9 G CA -0.379 44.788 45.100 0.111 0.000 0.623 9 G HN 0.501 nan 8.290 nan 0.000 0.509 10 W N 0.722 122.095 121.300 0.123 0.000 2.475 10 W HA 0.646 5.307 4.660 0.001 0.000 0.317 10 W C -0.197 176.318 176.519 -0.006 0.000 1.046 10 W CA -1.006 56.266 57.345 -0.123 0.000 1.215 10 W CB 2.138 31.359 29.460 -0.399 0.000 1.335 10 W HN 0.236 nan 8.180 nan 0.000 0.471 11 V N 3.237 123.279 119.914 0.214 0.000 2.378 11 V HA 0.207 4.328 4.120 0.002 0.000 0.288 11 V C 0.483 176.713 176.094 0.227 0.000 1.016 11 V CA -0.706 61.697 62.300 0.171 0.000 0.840 11 V CB 1.175 33.079 31.823 0.135 0.000 0.994 11 V HN 0.803 nan 8.190 nan 0.000 0.431 12 Q N 4.198 124.095 119.800 0.162 0.000 1.967 12 Q HA -0.065 4.276 4.340 0.002 0.000 0.196 12 Q C 1.567 177.533 176.000 -0.055 0.000 0.978 12 Q CA 1.562 57.424 55.803 0.099 0.000 0.833 12 Q CB 0.117 28.994 28.738 0.232 0.000 0.898 12 Q HN 0.784 nan 8.270 nan 0.000 0.446 13 N N 0.988 119.617 118.700 -0.118 0.000 2.092 13 N HA 0.020 4.761 4.740 0.002 0.000 0.189 13 N C -1.914 173.460 175.510 -0.227 0.000 1.040 13 N CA 0.820 53.790 53.050 -0.132 0.000 0.845 13 N CB -1.557 36.864 38.487 -0.110 0.000 1.017 13 N HN 0.371 nan 8.380 nan 0.000 0.426 14 P HA -0.034 nan 4.420 nan 0.000 0.259 14 P C 0.388 177.421 177.300 -0.447 0.000 1.155 14 P CA 0.762 63.508 63.100 -0.589 0.000 0.759 14 P CB 0.417 31.576 31.700 -0.902 0.000 0.753 15 G N 2.939 111.631 108.800 -0.180 0.000 2.626 15 G HA2 0.039 4.000 3.960 0.002 0.000 0.193 15 G HA3 0.039 4.000 3.960 0.002 0.000 0.193 15 G C 0.165 175.138 174.900 0.121 0.000 1.195 15 G CA -0.203 44.872 45.100 -0.042 0.000 0.864 15 G HN 0.362 nan 8.290 nan 0.000 0.790 16 K N 0.891 121.452 120.400 0.268 0.000 2.248 16 K HA 0.404 4.725 4.320 0.002 0.000 0.281 16 K C 0.045 176.882 176.600 0.395 0.000 1.054 16 K CA -0.738 55.747 56.287 0.330 0.000 0.903 16 K CB 1.274 33.953 32.500 0.298 0.000 1.077 16 K HN 0.021 nan 8.250 nan 0.000 0.474 17 F N 1.846 122.001 119.950 0.342 0.000 2.234 17 F HA -0.125 4.403 4.527 0.002 0.000 0.299 17 F C 1.637 177.492 175.800 0.091 0.000 1.087 17 F CA 1.119 59.196 58.000 0.128 0.000 1.340 17 F CB 0.026 39.096 39.000 0.116 0.000 1.031 17 F HN 0.635 nan 8.300 nan 0.000 0.500 18 E N 0.126 120.512 120.200 0.310 0.000 2.114 18 E HA -0.240 4.111 4.350 0.002 0.000 0.199 18 E C 1.574 178.244 176.600 0.117 0.000 1.008 18 E CA 1.728 58.234 56.400 0.176 0.000 0.810 18 E CB -0.430 29.367 29.700 0.161 0.000 0.739 18 E HN 0.323 nan 8.360 nan 0.000 0.456 19 N N -0.572 118.231 118.700 0.172 0.000 2.392 19 N HA 0.019 4.760 4.740 0.002 0.000 0.177 19 N C 1.315 176.873 175.510 0.079 0.000 1.066 19 N CA 0.088 53.189 53.050 0.085 0.000 0.895 19 N CB 0.047 38.596 38.487 0.105 0.000 0.988 19 N HN 0.072 nan 8.380 nan 0.000 0.457 20 L N 1.345 122.648 121.223 0.133 0.000 2.017 20 L HA -0.042 4.299 4.340 0.002 0.000 0.208 20 L C 1.940 178.813 176.870 0.005 0.000 1.073 20 L CA 1.818 56.654 54.840 -0.007 0.000 0.745 20 L CB -0.460 41.318 42.059 -0.469 0.000 0.894 20 L HN -0.028 nan 8.230 nan 0.000 0.432 21 K N -0.637 119.743 120.400 -0.035 0.000 2.001 21 K HA -0.229 4.092 4.320 0.002 0.000 0.214 21 K C 2.227 178.724 176.600 -0.173 0.000 1.050 21 K CA 2.076 58.210 56.287 -0.255 0.000 0.934 21 K CB -0.157 32.147 32.500 -0.327 0.000 0.718 21 K HN 0.320 nan 8.250 nan 0.000 0.443 22 R N 0.018 120.450 120.500 -0.114 0.000 2.119 22 R HA -0.164 4.177 4.340 0.002 0.000 0.246 22 R C 2.221 178.481 176.300 -0.067 0.000 1.146 22 R CA 1.700 57.741 56.100 -0.099 0.000 0.962 22 R CB -0.511 29.722 30.300 -0.111 0.000 0.863 22 R HN 0.099 nan 8.270 nan 0.000 0.442 23 V N 0.406 120.289 119.914 -0.052 0.000 2.515 23 V HA -0.160 3.961 4.120 0.002 0.000 0.250 23 V C 2.258 178.485 176.094 0.221 0.000 1.058 23 V CA 1.339 63.663 62.300 0.041 0.000 1.064 23 V CB -0.131 31.721 31.823 0.049 0.000 0.675 23 V HN 0.127 nan 8.190 nan 0.000 0.461 24 V N -0.395 119.599 119.914 0.133 0.000 2.379 24 V HA -0.247 3.874 4.120 0.002 0.000 0.245 24 V C 2.425 178.645 176.094 0.211 0.000 1.044 24 V CA 1.715 64.116 62.300 0.168 0.000 1.036 24 V CB -0.687 31.126 31.823 -0.016 0.000 0.664 24 V HN 0.549 nan 8.190 nan 0.000 0.453 25 Q N -0.256 119.571 119.800 0.045 0.000 2.135 25 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 25 Q C 2.284 178.365 176.000 0.135 0.000 0.981 25 Q CA 1.597 57.420 55.803 0.034 0.000 0.856 25 Q CB -0.418 28.286 28.738 -0.056 0.000 0.902 25 Q HN 0.500 nan 8.270 nan 0.000 0.425 26 V N 0.382 120.372 119.914 0.127 0.000 2.944 26 V HA -0.227 3.894 4.120 0.002 0.000 0.265 26 V C 1.227 177.446 176.094 0.208 0.000 1.125 26 V CA 1.554 63.915 62.300 0.101 0.000 1.145 26 V CB -0.517 31.254 31.823 -0.086 0.000 0.725 26 V HN 0.295 nan 8.190 nan 0.000 0.510 27 F N -0.762 119.308 119.950 0.201 0.000 2.727 27 F HA 0.233 4.761 4.527 0.002 0.000 0.302 27 F C 0.899 176.686 175.800 -0.020 0.000 1.097 27 F CA -0.033 58.041 58.000 0.124 0.000 1.330 27 F CB 0.364 39.404 39.000 0.067 0.000 1.084 27 F HN 0.125 nan 8.300 nan 0.000 0.578 28 D N -0.076 120.391 120.400 0.112 0.000 2.472 28 D HA 0.170 4.811 4.640 0.002 0.000 0.234 28 D C 1.381 177.549 176.300 -0.220 0.000 1.088 28 D CA -0.286 53.691 54.000 -0.040 0.000 0.882 28 D CB 0.680 41.467 40.800 -0.021 0.000 1.037 28 D HN -0.150 nan 8.370 nan 0.000 0.520 29 R N 2.562 122.813 120.500 -0.416 0.000 2.165 29 R HA -0.186 4.155 4.340 0.002 0.000 0.254 29 R C 0.965 177.055 176.300 -0.350 0.000 1.153 29 R CA 1.684 57.349 56.100 -0.724 0.000 0.971 29 R CB -0.128 29.967 30.300 -0.342 0.000 0.878 29 R HN 0.430 nan 8.270 nan 0.000 0.449 30 N N 0.140 118.746 118.700 -0.157 0.000 2.434 30 N HA -0.029 4.712 4.740 0.002 0.000 0.196 30 N C -0.329 175.165 175.510 -0.026 0.000 1.183 30 N CA 0.697 53.711 53.050 -0.061 0.000 0.849 30 N CB 0.325 38.785 38.487 -0.045 0.000 0.992 30 N HN 0.266 nan 8.380 nan 0.000 0.460 31 S N -0.593 115.100 115.700 -0.011 0.000 2.608 31 S HA 0.407 4.878 4.470 0.002 0.000 0.291 31 S C 1.093 175.719 174.600 0.044 0.000 1.146 31 S CA -0.697 57.508 58.200 0.008 0.000 1.043 31 S CB 2.483 65.680 63.200 -0.005 0.000 1.037 31 S HN -0.280 nan 8.310 nan 0.000 0.520 32 K N 1.395 121.801 120.400 0.010 0.000 2.063 32 K HA -0.015 4.306 4.320 0.002 0.000 0.208 32 K C 1.822 178.426 176.600 0.006 0.000 1.048 32 K CA 1.438 57.729 56.287 0.006 0.000 0.928 32 K CB -1.030 31.461 32.500 -0.014 0.000 0.713 32 K HN 0.551 nan 8.250 nan 0.000 0.442 33 V N -0.017 119.896 119.914 -0.001 0.000 2.427 33 V HA -0.230 3.891 4.120 0.002 0.000 0.248 33 V C 2.155 178.245 176.094 -0.006 0.000 1.051 33 V CA 2.035 64.324 62.300 -0.019 0.000 1.048 33 V CB -0.628 31.172 31.823 -0.039 0.000 0.666 33 V HN 0.441 nan 8.190 nan 0.000 0.456 34 H N 0.947 119.993 119.070 -0.040 0.000 2.319 34 H HA -0.220 4.337 4.556 0.002 0.000 0.297 34 H C 2.241 177.549 175.328 -0.034 0.000 1.097 34 H CA 2.474 58.505 56.048 -0.029 0.000 1.285 34 H CB -0.332 29.429 29.762 -0.001 0.000 1.368 34 H HN 0.481 nan 8.280 nan 0.000 0.495 35 N N -0.154 118.542 118.700 -0.007 0.000 2.000 35 N HA -0.263 4.478 4.740 0.002 0.000 0.198 35 N C 2.114 177.556 175.510 -0.113 0.000 1.057 35 N CA 1.647 54.666 53.050 -0.051 0.000 0.858 35 N CB -0.306 38.195 38.487 0.024 0.000 1.057 35 N HN 0.632 nan 8.380 nan 0.000 0.423 36 E N 0.251 120.406 120.200 -0.075 0.000 2.070 36 E HA -0.192 4.159 4.350 0.002 0.000 0.197 36 E C 2.056 178.591 176.600 -0.108 0.000 1.004 36 E CA 1.541 57.895 56.400 -0.078 0.000 0.805 36 E CB 0.017 29.683 29.700 -0.058 0.000 0.744 36 E HN 0.246 nan 8.360 nan 0.000 0.451 37 V N 1.734 121.566 119.914 -0.136 0.000 2.343 37 V HA -0.245 3.876 4.120 0.002 0.000 0.247 37 V C 2.635 178.619 176.094 -0.183 0.000 1.051 37 V CA 2.139 64.345 62.300 -0.156 0.000 1.036 37 V CB -0.619 31.097 31.823 -0.177 0.000 0.654 37 V HN 0.294 nan 8.190 nan 0.000 0.451 38 K N 0.184 120.440 120.400 -0.240 0.000 2.057 38 K HA -0.175 4.146 4.320 0.002 0.000 0.206 38 K C 1.831 178.338 176.600 -0.155 0.000 1.050 38 K CA 1.787 57.931 56.287 -0.237 0.000 0.935 38 K CB -0.146 32.134 32.500 -0.366 0.000 0.715 38 K HN 0.412 nan 8.250 nan 0.000 0.439 39 N N 0.211 118.834 118.700 -0.130 0.000 2.376 39 N HA 0.064 4.805 4.740 0.002 0.000 0.177 39 N C 1.614 177.080 175.510 -0.072 0.000 1.024 39 N CA 0.787 53.785 53.050 -0.085 0.000 0.893 39 N CB 0.305 38.753 38.487 -0.065 0.000 0.980 39 N HN 0.277 nan 8.380 nan 0.000 0.439 40 I N -0.317 120.206 120.570 -0.078 0.000 3.818 40 I HA 0.037 4.208 4.170 0.002 0.000 0.242 40 I C 1.677 177.752 176.117 -0.070 0.000 1.111 40 I CA -0.221 61.041 61.300 -0.063 0.000 1.576 40 I CB -0.015 37.953 38.000 -0.053 0.000 1.572 40 I HN -0.238 nan 8.210 nan 0.000 0.450 41 K N 1.629 121.982 120.400 -0.078 0.000 2.015 41 K HA -0.193 4.128 4.320 0.002 0.000 0.220 41 K C 2.007 178.546 176.600 -0.100 0.000 1.055 41 K CA 1.955 58.193 56.287 -0.082 0.000 0.951 41 K CB -0.723 31.723 32.500 -0.091 0.000 0.725 41 K HN 0.333 nan 8.250 nan 0.000 0.449 42 I N 1.501 121.998 120.570 -0.122 0.000 2.076 42 I HA -0.237 3.935 4.170 0.002 0.000 0.237 42 I C -0.585 175.466 176.117 -0.111 0.000 1.059 42 I CA 1.407 62.627 61.300 -0.132 0.000 1.317 42 I CB -1.558 36.353 38.000 -0.148 0.000 1.037 42 I HN 0.147 nan 8.210 nan 0.000 0.398 43 P HA -0.200 nan 4.420 nan 0.000 0.217 43 P C 1.541 178.801 177.300 -0.066 0.000 1.148 43 P CA 2.288 65.343 63.100 -0.074 0.000 0.828 43 P CB -0.388 31.275 31.700 -0.062 0.000 0.783 44 T N -3.684 110.832 114.554 -0.064 0.000 3.067 44 T HA 0.104 4.456 4.350 0.002 0.000 0.257 44 T C 1.783 176.447 174.700 -0.059 0.000 1.105 44 T CA 0.352 62.422 62.100 -0.050 0.000 1.104 44 T CB -0.684 68.163 68.868 -0.035 0.000 0.925 44 T HN 0.035 nan 8.240 nan 0.000 0.498 45 L N 0.585 121.753 121.223 -0.092 0.000 2.537 45 L HA 0.401 4.742 4.340 0.002 0.000 0.224 45 L C 0.336 177.078 176.870 -0.214 0.000 1.065 45 L CA -0.167 54.590 54.840 -0.137 0.000 0.860 45 L CB 0.583 42.547 42.059 -0.158 0.000 1.086 45 L HN 0.061 nan 8.230 nan 0.000 0.482 46 V N 1.264 121.067 119.914 -0.185 0.000 2.352 46 V HA 0.033 4.154 4.120 0.002 0.000 0.253 46 V C 1.125 177.145 176.094 -0.124 0.000 1.083 46 V CA 0.032 62.222 62.300 -0.183 0.000 0.993 46 V CB 0.762 32.493 31.823 -0.153 0.000 1.111 46 V HN 0.187 nan 8.190 nan 0.000 0.490 47 K N 2.962 123.293 120.400 -0.115 0.000 2.057 47 K HA -0.115 4.206 4.320 0.002 0.000 0.207 47 K C 1.166 177.734 176.600 -0.055 0.000 1.049 47 K CA 0.873 57.119 56.287 -0.069 0.000 0.931 47 K CB -0.010 32.461 32.500 -0.049 0.000 0.714 47 K HN 0.778 nan 8.250 nan 0.000 0.440 48 E N 0.338 120.504 120.200 -0.057 0.000 2.383 48 E HA -0.063 4.288 4.350 0.002 0.000 0.257 48 E C 0.411 176.986 176.600 -0.042 0.000 1.079 48 E CA 0.023 56.398 56.400 -0.042 0.000 0.934 48 E CB 0.496 30.173 29.700 -0.038 0.000 0.978 48 E HN 0.312 nan 8.360 nan 0.000 0.462 49 S N 5.155 120.836 115.700 -0.032 0.000 2.359 49 S HA -0.305 4.166 4.470 0.002 0.000 0.223 49 S C 1.766 176.349 174.600 -0.028 0.000 1.039 49 S CA 1.374 59.556 58.200 -0.030 0.000 1.042 49 S CB -0.221 62.967 63.200 -0.022 0.000 0.915 49 S HN 0.634 nan 8.310 nan 0.000 0.439 50 K N 1.235 121.622 120.400 -0.022 0.000 1.987 50 K HA -0.114 4.207 4.320 0.002 0.000 0.216 50 K C 2.212 178.798 176.600 -0.024 0.000 1.051 50 K CA 1.990 58.266 56.287 -0.018 0.000 0.942 50 K CB -0.462 32.031 32.500 -0.012 0.000 0.722 50 K HN 0.431 nan 8.250 nan 0.000 0.444 51 I N 0.976 121.528 120.570 -0.030 0.000 2.163 51 I HA -0.324 3.847 4.170 0.002 0.000 0.243 51 I C 2.877 178.961 176.117 -0.054 0.000 1.085 51 I CA 1.259 62.536 61.300 -0.039 0.000 1.347 51 I CB -0.541 37.431 38.000 -0.046 0.000 1.044 51 I HN 0.460 nan 8.210 nan 0.000 0.408 52 Q N 1.497 121.261 119.800 -0.060 0.000 2.047 52 Q HA -0.307 4.034 4.340 0.002 0.000 0.211 52 Q C 2.223 178.187 176.000 -0.061 0.000 1.005 52 Q CA 2.293 58.054 55.803 -0.070 0.000 0.866 52 Q CB -0.065 28.636 28.738 -0.063 0.000 0.938 52 Q HN 0.502 nan 8.270 nan 0.000 0.414 53 K N 0.059 120.433 120.400 -0.045 0.000 1.985 53 K HA -0.159 4.162 4.320 0.002 0.000 0.210 53 K C 2.081 178.662 176.600 -0.032 0.000 1.047 53 K CA 1.600 57.866 56.287 -0.036 0.000 0.932 53 K CB -0.166 32.319 32.500 -0.025 0.000 0.716 53 K HN 0.286 nan 8.250 nan 0.000 0.439 54 E N 0.880 121.064 120.200 -0.027 0.000 2.108 54 E HA -0.260 4.091 4.350 0.002 0.000 0.203 54 E C 2.081 178.665 176.600 -0.026 0.000 1.022 54 E CA 1.484 57.873 56.400 -0.018 0.000 0.823 54 E CB -0.271 29.421 29.700 -0.013 0.000 0.744 54 E HN 0.262 nan 8.360 nan 0.000 0.456 55 L N 0.342 121.532 121.223 -0.054 0.000 2.044 55 L HA -0.150 4.191 4.340 0.002 0.000 0.205 55 L C 2.567 179.385 176.870 -0.086 0.000 1.075 55 L CA 0.592 55.380 54.840 -0.087 0.000 0.747 55 L CB -0.459 41.520 42.059 -0.133 0.000 0.903 55 L HN 0.041 nan 8.230 nan 0.000 0.435 56 V N 0.462 120.327 119.914 -0.081 0.000 2.380 56 V HA -0.364 3.757 4.120 0.002 0.000 0.251 56 V C 2.767 178.839 176.094 -0.038 0.000 1.063 56 V CA 1.939 64.193 62.300 -0.077 0.000 1.055 56 V CB -0.972 30.812 31.823 -0.065 0.000 0.657 56 V HN 0.504 nan 8.190 nan 0.000 0.455 57 A N 0.256 123.066 122.820 -0.017 0.000 1.835 57 A HA -0.175 4.146 4.320 0.002 0.000 0.215 57 A C 2.123 179.735 177.584 0.048 0.000 1.199 57 A CA 1.916 53.962 52.037 0.014 0.000 0.615 57 A CB -0.595 18.413 19.000 0.012 0.000 0.838 57 A HN 0.369 nan 8.150 nan 0.000 0.444 58 I N -0.094 120.509 120.570 0.055 0.000 2.236 58 I HA -0.291 3.881 4.170 0.002 0.000 0.249 58 I C 2.477 178.720 176.117 0.210 0.000 1.102 58 I CA 1.668 63.043 61.300 0.126 0.000 1.365 58 I CB -1.206 36.878 38.000 0.140 0.000 1.051 58 I HN 0.398 nan 8.210 nan 0.000 0.420 59 M N -0.386 119.301 119.600 0.145 0.000 2.557 59 M HA -0.144 4.337 4.480 0.002 0.000 0.259 59 M C 1.366 177.815 176.300 0.248 0.000 1.086 59 M CA 0.866 56.298 55.300 0.220 0.000 1.096 59 M CB -0.400 32.179 32.600 -0.034 0.000 1.424 59 M HN 0.194 nan 8.290 nan 0.000 0.488 60 N N 0.213 119.003 118.700 0.150 0.000 2.373 60 N HA 0.053 4.794 4.740 0.002 0.000 0.181 60 N C 0.154 175.740 175.510 0.127 0.000 1.082 60 N CA 0.216 53.348 53.050 0.136 0.000 0.885 60 N CB 0.273 38.805 38.487 0.075 0.000 0.977 60 N HN 0.425 nan 8.380 nan 0.000 0.462 61 Q N -0.404 119.470 119.800 0.125 0.000 2.614 61 Q HA -0.091 4.250 4.340 0.002 0.000 0.244 61 Q C 0.798 176.878 176.000 0.133 0.000 1.097 61 Q CA 0.201 56.069 55.803 0.110 0.000 0.986 61 Q CB 0.555 29.345 28.738 0.087 0.000 1.308 61 Q HN 0.327 nan 8.270 nan 0.000 0.546 62 H N 0.426 119.502 119.070 0.010 0.000 2.317 62 H HA -0.009 4.548 4.556 0.002 0.000 0.304 62 H C -0.333 174.982 175.328 -0.023 0.000 1.067 62 H CA 1.164 57.209 56.048 -0.006 0.000 1.352 62 H CB 0.471 30.230 29.762 -0.006 0.000 1.398 62 H HN 0.448 nan 8.280 nan 0.000 0.510 63 D N 1.438 121.758 120.400 -0.133 0.000 2.467 63 D HA 0.140 4.781 4.640 0.002 0.000 0.220 63 D C -0.173 176.052 176.300 -0.125 0.000 1.103 63 D CA -0.221 53.655 54.000 -0.207 0.000 0.886 63 D CB 0.642 41.339 40.800 -0.172 0.000 1.025 63 D HN 0.286 nan 8.370 nan 0.000 0.514 64 L N 3.111 124.245 121.223 -0.149 0.000 2.562 64 L HA 0.166 4.507 4.340 0.002 0.000 0.271 64 L C 0.297 176.983 176.870 -0.307 0.000 1.167 64 L CA 0.581 55.276 54.840 -0.241 0.000 0.917 64 L CB 0.063 41.974 42.059 -0.248 0.000 1.187 64 L HN 0.213 nan 8.230 nan 0.000 0.482 65 I N 3.902 124.248 120.570 -0.374 0.000 2.586 65 I HA 0.292 4.463 4.170 0.002 0.000 0.288 65 I C -1.221 174.808 176.117 -0.147 0.000 1.147 65 I CA -0.650 60.528 61.300 -0.204 0.000 1.047 65 I CB 1.798 39.766 38.000 -0.053 0.000 1.244 65 I HN 0.283 nan 8.210 nan 0.000 0.429 66 Y N 2.889 123.306 120.300 0.194 0.000 2.485 66 Y HA 0.569 5.120 4.550 0.002 0.000 0.345 66 Y C 0.761 176.806 175.900 0.242 0.000 0.998 66 Y CA -1.350 56.835 58.100 0.141 0.000 1.059 66 Y CB 1.810 40.288 38.460 0.030 0.000 1.234 66 Y HN 0.564 nan 8.280 nan 0.000 0.461 67 T N -2.315 112.455 114.554 0.360 0.000 2.824 67 T HA 0.109 4.460 4.350 0.002 0.000 0.277 67 T C 0.883 175.844 174.700 0.434 0.000 0.975 67 T CA -0.297 62.018 62.100 0.358 0.000 0.966 67 T CB 0.604 69.623 68.868 0.252 0.000 1.054 67 T HN 0.678 nan 8.240 nan 0.000 0.533 68 Y N 1.128 121.682 120.300 0.424 0.000 2.097 68 Y HA -0.144 4.407 4.550 0.002 0.000 0.282 68 Y C 2.706 178.754 175.900 0.246 0.000 1.152 68 Y CA 2.316 60.675 58.100 0.432 0.000 1.136 68 Y CB -0.300 38.413 38.460 0.421 0.000 0.975 68 Y HN 0.775 nan 8.280 nan 0.000 0.498 69 K N 0.336 120.859 120.400 0.206 0.000 2.063 69 K HA -0.254 4.067 4.320 0.002 0.000 0.208 69 K C 1.882 178.470 176.600 -0.020 0.000 1.048 69 K CA 2.149 58.479 56.287 0.071 0.000 0.928 69 K CB -0.257 32.334 32.500 0.153 0.000 0.713 69 K HN 0.549 nan 8.250 nan 0.000 0.442 70 E N 0.265 120.479 120.200 0.025 0.000 2.160 70 E HA -0.193 4.158 4.350 0.002 0.000 0.195 70 E C 2.015 178.533 176.600 -0.137 0.000 0.991 70 E CA 1.238 57.616 56.400 -0.037 0.000 0.810 70 E CB -0.025 29.684 29.700 0.016 0.000 0.742 70 E HN 0.323 nan 8.360 nan 0.000 0.466 71 L N -0.369 120.775 121.223 -0.131 0.000 2.202 71 L HA -0.050 4.291 4.340 0.002 0.000 0.205 71 L C 2.152 178.895 176.870 -0.212 0.000 1.083 71 L CA 0.385 55.111 54.840 -0.190 0.000 0.790 71 L CB 0.154 42.152 42.059 -0.103 0.000 0.942 71 L HN -0.027 nan 8.230 nan 0.000 0.452 72 V N -1.078 118.653 119.914 -0.305 0.000 2.672 72 V HA 0.346 4.467 4.120 0.002 0.000 0.242 72 V C 1.368 177.386 176.094 -0.128 0.000 1.059 72 V CA 0.830 62.960 62.300 -0.283 0.000 1.081 72 V CB -0.236 31.215 31.823 -0.619 0.000 0.752 72 V HN 0.573 nan 8.190 nan 0.000 0.472 73 G N 1.150 109.889 108.800 -0.103 0.000 2.562 73 G HA2 -0.208 3.753 3.960 0.002 0.000 0.250 73 G HA3 -0.208 3.753 3.960 0.002 0.000 0.250 73 G C 0.100 175.024 174.900 0.040 0.000 1.269 73 G CA 0.243 45.330 45.100 -0.021 0.000 0.919 73 G HN 0.941 nan 8.290 nan 0.000 0.574 74 T N -2.678 111.909 114.554 0.054 0.000 2.831 74 T HA 0.936 5.287 4.350 0.002 0.000 0.287 74 T C 0.275 175.028 174.700 0.088 0.000 1.070 74 T CA 0.407 62.556 62.100 0.082 0.000 1.010 74 T CB 1.849 70.758 68.868 0.069 0.000 1.264 74 T HN 2.444 nan 8.240 nan 0.000 0.532 75 G N -0.113 108.741 108.800 0.090 0.000 2.695 75 G HA2 0.639 4.600 3.960 0.002 0.000 0.290 75 G HA3 0.639 4.600 3.960 0.002 0.000 0.290 75 G C -0.579 174.362 174.900 0.067 0.000 1.410 75 G CA -0.370 44.785 45.100 0.091 0.000 0.844 75 G HN 1.080 nan 8.290 nan 0.000 0.478 76 T N -2.320 112.271 114.554 0.061 0.000 2.944 76 T HA 0.517 4.868 4.350 0.002 0.000 0.284 76 T C 1.415 176.132 174.700 0.027 0.000 1.010 76 T CA 0.421 62.546 62.100 0.042 0.000 1.025 76 T CB 1.677 70.570 68.868 0.042 0.000 1.079 76 T HN 0.539 nan 8.240 nan 0.000 0.516 77 S N 0.207 115.917 115.700 0.016 0.000 2.368 77 S HA 0.075 4.546 4.470 0.002 0.000 0.224 77 S C 0.937 175.539 174.600 0.002 0.000 1.029 77 S CA 0.441 58.643 58.200 0.003 0.000 0.988 77 S CB -0.693 62.506 63.200 -0.001 0.000 0.838 77 S HN 0.646 nan 8.310 nan 0.000 0.462 78 I N 2.494 123.069 120.570 0.009 0.000 2.256 78 I HA 0.241 4.412 4.170 0.002 0.000 0.294 78 I C 0.992 177.118 176.117 0.015 0.000 1.127 78 I CA -0.464 60.840 61.300 0.008 0.000 1.247 78 I CB 0.804 38.810 38.000 0.009 0.000 1.460 78 I HN 0.046 nan 8.210 nan 0.000 0.511 79 R N 2.262 122.770 120.500 0.013 0.000 2.244 79 R HA -0.204 4.137 4.340 0.002 0.000 0.252 79 R C 2.324 178.633 176.300 0.016 0.000 1.177 79 R CA 1.772 57.885 56.100 0.021 0.000 1.004 79 R CB -0.532 29.779 30.300 0.018 0.000 0.873 79 R HN 0.736 nan 8.270 nan 0.000 0.469 80 S N -0.390 115.316 115.700 0.009 0.000 2.461 80 S HA -0.055 4.416 4.470 0.002 0.000 0.228 80 S C 1.063 175.673 174.600 0.016 0.000 1.005 80 S CA 0.672 58.873 58.200 0.002 0.000 0.942 80 S CB 0.024 63.225 63.200 0.001 0.000 0.776 80 S HN 0.386 nan 8.310 nan 0.000 0.514 81 E N 1.532 121.749 120.200 0.028 0.000 2.394 81 E HA 0.449 4.800 4.350 0.002 0.000 0.191 81 E C 0.119 176.757 176.600 0.063 0.000 1.044 81 E CA -0.188 56.236 56.400 0.041 0.000 0.939 81 E CB 0.381 30.100 29.700 0.031 0.000 1.089 81 E HN 0.629 nan 8.360 nan 0.000 0.456 82 A N 2.343 125.213 122.820 0.084 0.000 2.327 82 A HA 0.476 4.797 4.320 0.002 0.000 0.283 82 A C -2.270 175.442 177.584 0.215 0.000 1.127 82 A CA -1.243 50.869 52.037 0.126 0.000 0.810 82 A CB 0.348 19.427 19.000 0.132 0.000 1.066 82 A HN -0.042 nan 8.150 nan 0.000 0.492 83 P HA 0.433 nan 4.420 nan 0.000 0.287 83 P C -0.925 176.352 177.300 -0.038 0.000 1.296 83 P CA -0.709 62.436 63.100 0.075 0.000 0.811 83 P CB 0.777 32.480 31.700 0.005 0.000 1.211 84 C N 1.112 120.167 119.300 -0.408 0.000 2.203 84 C HA 0.321 4.783 4.460 0.002 0.000 0.325 84 C C 0.315 175.139 174.990 -0.275 0.000 1.156 84 C CA -0.162 58.498 59.018 -0.598 0.000 1.597 84 C CB -2.154 24.905 27.740 -1.136 0.000 2.148 84 C HN 0.400 nan 8.230 nan 0.000 0.472 85 D N 3.284 123.597 120.400 -0.145 0.000 2.402 85 D HA 0.412 5.053 4.640 0.002 0.000 0.216 85 D C 0.411 176.652 176.300 -0.098 0.000 1.128 85 D CA 0.586 54.527 54.000 -0.098 0.000 0.833 85 D CB 0.829 41.603 40.800 -0.043 0.000 0.971 85 D HN 0.777 nan 8.370 nan 0.000 0.503 86 A N -0.667 122.078 122.820 -0.125 0.000 2.610 86 A HA 0.414 4.736 4.320 0.002 0.000 0.291 86 A C 0.776 178.255 177.584 -0.174 0.000 1.086 86 A CA -0.649 51.305 52.037 -0.138 0.000 0.677 86 A CB 0.271 19.200 19.000 -0.118 0.000 1.278 86 A HN -0.048 nan 8.150 nan 0.000 0.414 87 I N 0.593 121.026 120.570 -0.229 0.000 2.091 87 I HA -0.287 3.884 4.170 0.002 0.000 0.239 87 I C 2.089 178.063 176.117 -0.239 0.000 1.061 87 I CA 1.941 63.064 61.300 -0.294 0.000 1.317 87 I CB -0.393 37.316 38.000 -0.485 0.000 1.031 87 I HN 0.669 nan 8.210 nan 0.000 0.401 88 I N 0.307 120.754 120.570 -0.204 0.000 2.179 88 I HA -0.301 3.870 4.170 0.002 0.000 0.242 88 I C 2.744 178.788 176.117 -0.122 0.000 1.088 88 I CA 1.419 62.624 61.300 -0.158 0.000 1.357 88 I CB -0.666 37.273 38.000 -0.102 0.000 1.051 88 I HN 0.365 nan 8.210 nan 0.000 0.409 89 Q N 1.053 120.812 119.800 -0.067 0.000 2.029 89 Q HA -0.289 4.053 4.340 0.002 0.000 0.209 89 Q C 2.460 178.471 176.000 0.019 0.000 0.999 89 Q CA 2.194 58.009 55.803 0.021 0.000 0.857 89 Q CB -0.546 28.224 28.738 0.053 0.000 0.926 89 Q HN 0.605 nan 8.270 nan 0.000 0.415 90 A N 0.723 123.505 122.820 -0.062 0.000 1.978 90 A HA -0.189 4.132 4.320 0.002 0.000 0.220 90 A C 2.246 179.783 177.584 -0.079 0.000 1.170 90 A CA 1.980 53.969 52.037 -0.081 0.000 0.636 90 A CB -0.805 18.107 19.000 -0.147 0.000 0.810 90 A HN 0.422 nan 8.150 nan 0.000 0.448 91 T N -0.147 114.335 114.554 -0.119 0.000 2.777 91 T HA 0.078 4.429 4.350 0.002 0.000 0.266 91 T C 0.784 175.404 174.700 -0.134 0.000 1.040 91 T CA 0.817 62.833 62.100 -0.139 0.000 1.141 91 T CB -0.157 68.604 68.868 -0.179 0.000 0.868 91 T HN 0.262 nan 8.240 nan 0.000 0.444 92 I N 1.217 121.695 120.570 -0.154 0.000 2.437 92 I HA 0.605 4.776 4.170 0.002 0.000 0.298 92 I C 0.259 176.350 176.117 -0.043 0.000 0.984 92 I CA -1.509 59.699 61.300 -0.154 0.000 1.214 92 I CB 0.952 38.750 38.000 -0.337 0.000 1.365 92 I HN 0.071 nan 8.210 nan 0.000 0.469 93 A N 4.413 127.220 122.820 -0.022 0.000 2.304 93 A HA 0.486 4.807 4.320 0.002 0.000 0.301 93 A C -0.181 177.408 177.584 0.009 0.000 1.132 93 A CA -0.547 51.492 52.037 0.003 0.000 0.819 93 A CB 0.259 19.263 19.000 0.006 0.000 1.094 93 A HN 0.721 nan 8.150 nan 0.000 0.492 94 D N 0.387 120.775 120.400 -0.020 0.000 2.346 94 D HA 0.077 4.719 4.640 0.002 0.000 0.236 94 D C 1.229 177.536 176.300 0.011 0.000 1.259 94 D CA 0.215 54.200 54.000 -0.023 0.000 0.898 94 D CB 0.429 41.185 40.800 -0.073 0.000 1.178 94 D HN 0.617 nan 8.370 nan 0.000 0.457 95 Q N -0.147 119.665 119.800 0.021 0.000 2.119 95 Q HA -0.037 4.304 4.340 0.002 0.000 0.201 95 Q C 1.410 177.425 176.000 0.025 0.000 0.972 95 Q CA 1.305 57.130 55.803 0.036 0.000 0.847 95 Q CB 0.039 28.803 28.738 0.043 0.000 0.903 95 Q HN 0.628 nan 8.270 nan 0.000 0.433 96 G N -0.718 108.088 108.800 0.009 0.000 3.651 96 G HA2 0.029 3.990 3.960 0.002 0.000 0.279 96 G HA3 0.029 3.990 3.960 0.002 0.000 0.279 96 G C 0.071 174.970 174.900 -0.002 0.000 1.024 96 G CA -0.395 44.710 45.100 0.008 0.000 0.813 96 G HN 0.217 nan 8.290 nan 0.000 0.518 97 N N 0.196 118.890 118.700 -0.011 0.000 2.747 97 N HA -0.146 4.595 4.740 0.002 0.000 0.249 97 N C 1.617 177.107 175.510 -0.033 0.000 1.107 97 N CA 0.955 53.994 53.050 -0.018 0.000 0.707 97 N CB -0.498 37.988 38.487 -0.002 0.000 1.054 97 N HN 0.511 nan 8.380 nan 0.000 0.555 98 K N -0.046 120.325 120.400 -0.049 0.000 2.032 98 K HA -0.125 4.196 4.320 0.002 0.000 0.209 98 K C 0.716 177.268 176.600 -0.081 0.000 1.048 98 K CA 1.399 57.653 56.287 -0.055 0.000 0.927 98 K CB 0.038 32.502 32.500 -0.061 0.000 0.712 98 K HN 0.295 nan 8.250 nan 0.000 0.441 99 K N -1.775 118.525 120.400 -0.166 0.000 2.331 99 K HA 0.285 4.606 4.320 0.002 0.000 0.238 99 K C 0.506 177.000 176.600 -0.176 0.000 1.058 99 K CA -0.397 55.737 56.287 -0.255 0.000 0.871 99 K CB 1.610 33.641 32.500 -0.783 0.000 1.292 99 K HN 0.048 nan 8.250 nan 0.000 0.470 100 G N 0.307 109.110 108.800 0.005 0.000 3.434 100 G HA2 0.209 4.170 3.960 0.002 0.000 0.258 100 G HA3 0.209 4.170 3.960 0.002 0.000 0.258 100 G C -0.910 174.090 174.900 0.167 0.000 1.128 100 G CA 0.264 45.422 45.100 0.097 0.000 0.792 100 G HN 0.444 nan 8.290 nan 0.000 0.539 101 Y N -2.455 117.839 120.300 -0.010 0.000 2.625 101 Y HA 0.756 5.307 4.550 0.002 0.000 0.338 101 Y C -1.073 174.830 175.900 0.005 0.000 1.123 101 Y CA -2.642 55.448 58.100 -0.017 0.000 1.046 101 Y CB 0.761 39.205 38.460 -0.028 0.000 1.299 101 Y HN -0.146 nan 8.280 nan 0.000 0.464 102 I N 2.538 123.169 120.570 0.102 0.000 2.577 102 I HA 0.252 4.424 4.170 0.002 0.000 0.300 102 I C -0.235 175.970 176.117 0.148 0.000 0.990 102 I CA -0.100 61.248 61.300 0.080 0.000 1.283 102 I CB 0.906 38.964 38.000 0.096 0.000 1.411 102 I HN 0.883 nan 8.210 nan 0.000 0.515 103 D N 3.876 124.357 120.400 0.135 0.000 2.398 103 D HA 0.052 4.693 4.640 0.002 0.000 0.247 103 D C 0.906 177.312 176.300 0.176 0.000 1.227 103 D CA -0.333 53.767 54.000 0.167 0.000 0.980 103 D CB 0.211 41.107 40.800 0.160 0.000 1.106 103 D HN 0.538 nan 8.370 nan 0.000 0.493 104 N N -0.076 118.732 118.700 0.180 0.000 2.205 104 N HA -0.233 4.508 4.740 0.002 0.000 0.186 104 N C 1.596 177.245 175.510 0.232 0.000 1.015 104 N CA 1.048 54.200 53.050 0.170 0.000 0.862 104 N CB -0.737 37.851 38.487 0.168 0.000 0.986 104 N HN 0.777 nan 8.380 nan 0.000 0.429 105 W N 1.912 123.264 121.300 0.087 0.000 2.380 105 W HA -0.055 4.606 4.660 0.002 0.000 0.317 105 W C 1.723 178.306 176.519 0.108 0.000 1.196 105 W CA 1.472 58.869 57.345 0.086 0.000 1.307 105 W CB -0.278 29.216 29.460 0.055 0.000 1.157 105 W HN 0.064 nan 8.180 nan 0.000 0.483 106 S N 0.958 116.660 115.700 0.004 0.000 2.383 106 S HA -0.207 4.264 4.470 0.002 0.000 0.229 106 S C 1.869 176.523 174.600 0.089 0.000 1.030 106 S CA 1.839 60.006 58.200 -0.054 0.000 1.002 106 S CB -0.506 62.799 63.200 0.175 0.000 0.829 106 S HN 0.252 nan 8.310 nan 0.000 0.467 107 S N 1.295 117.072 115.700 0.128 0.000 2.356 107 S HA -0.152 4.319 4.470 0.002 0.000 0.223 107 S C 1.798 176.439 174.600 0.069 0.000 1.032 107 S CA 1.183 59.469 58.200 0.143 0.000 1.005 107 S CB -0.502 62.731 63.200 0.055 0.000 0.867 107 S HN 0.624 nan 8.310 nan 0.000 0.449 108 D N 1.277 121.664 120.400 -0.021 0.000 2.149 108 D HA -0.113 4.528 4.640 0.002 0.000 0.198 108 D C 2.015 178.249 176.300 -0.110 0.000 0.990 108 D CA 1.338 55.324 54.000 -0.024 0.000 0.839 108 D CB -0.451 40.362 40.800 0.022 0.000 0.948 108 D HN 0.424 nan 8.370 nan 0.000 0.460 109 G N -0.038 108.587 108.800 -0.292 0.000 2.459 109 G HA2 -0.278 3.683 3.960 0.002 0.000 0.217 109 G HA3 -0.278 3.683 3.960 0.002 0.000 0.217 109 G C 1.594 176.417 174.900 -0.128 0.000 1.183 109 G CA 0.631 45.530 45.100 -0.336 0.000 0.776 109 G HN 0.286 nan 8.290 nan 0.000 0.552 110 F N 0.068 120.027 119.950 0.014 0.000 2.216 110 F HA 0.011 4.540 4.527 0.002 0.000 0.300 110 F C 2.405 178.243 175.800 0.065 0.000 1.085 110 F CA 0.735 58.802 58.000 0.112 0.000 1.326 110 F CB -0.407 38.641 39.000 0.080 0.000 1.027 110 F HN 0.118 nan 8.300 nan 0.000 0.497 111 L N 0.615 121.936 121.223 0.162 0.000 1.976 111 L HA -0.179 4.162 4.340 0.002 0.000 0.209 111 L C 2.408 179.289 176.870 0.019 0.000 1.071 111 L CA 1.809 56.651 54.840 0.003 0.000 0.746 111 L CB -0.807 41.194 42.059 -0.096 0.000 0.890 111 L HN -0.045 nan 8.230 nan 0.000 0.432 112 R N -1.702 118.852 120.500 0.089 0.000 2.096 112 R HA -0.260 4.081 4.340 0.002 0.000 0.240 112 R C 2.072 178.449 176.300 0.129 0.000 1.139 112 R CA 2.077 58.271 56.100 0.157 0.000 0.952 112 R CB -0.779 29.604 30.300 0.138 0.000 0.854 112 R HN 0.569 nan 8.270 nan 0.000 0.436 113 W N 0.980 122.205 121.300 -0.126 0.000 2.354 113 W HA -0.119 4.542 4.660 0.002 0.000 0.315 113 W C 2.181 178.539 176.519 -0.269 0.000 1.206 113 W CA 1.467 58.661 57.345 -0.251 0.000 1.290 113 W CB -0.936 28.331 29.460 -0.322 0.000 1.152 113 W HN 0.144 nan 8.180 nan 0.000 0.489 114 A N -0.808 121.989 122.820 -0.037 0.000 1.940 114 A HA -0.289 4.033 4.320 0.002 0.000 0.219 114 A C 2.194 179.685 177.584 -0.155 0.000 1.176 114 A CA 2.012 53.983 52.037 -0.110 0.000 0.631 114 A CB -1.532 17.481 19.000 0.021 0.000 0.814 114 A HN 0.641 nan 8.150 nan 0.000 0.446 115 H N -0.323 118.610 119.070 -0.228 0.000 2.357 115 H HA -0.020 4.537 4.556 0.002 0.000 0.301 115 H C 2.268 177.392 175.328 -0.341 0.000 1.082 115 H CA 1.333 57.205 56.048 -0.293 0.000 1.342 115 H CB -0.091 29.459 29.762 -0.354 0.000 1.389 115 H HN 0.418 nan 8.280 nan 0.000 0.511 116 A N 1.937 124.502 122.820 -0.424 0.000 1.865 116 A HA -0.130 4.191 4.320 0.002 0.000 0.217 116 A C 2.515 179.802 177.584 -0.495 0.000 1.191 116 A CA 1.417 53.172 52.037 -0.470 0.000 0.623 116 A CB -0.854 17.837 19.000 -0.514 0.000 0.826 116 A HN 0.464 nan 8.150 nan 0.000 0.444 117 L N -0.829 120.036 121.223 -0.598 0.000 2.622 117 L HA 0.086 4.427 4.340 0.002 0.000 0.233 117 L C 1.539 177.865 176.870 -0.906 0.000 1.156 117 L CA 0.714 55.096 54.840 -0.763 0.000 0.866 117 L CB -1.213 40.244 42.059 -1.003 0.000 0.980 117 L HN 0.683 nan 8.230 nan 0.000 0.448 118 G N -0.151 108.270 108.800 -0.633 0.000 2.198 118 G HA2 -0.306 3.655 3.960 0.002 0.000 0.257 118 G HA3 -0.306 3.655 3.960 0.002 0.000 0.257 118 G C 0.261 174.981 174.900 -0.301 0.000 1.042 118 G CA 0.084 44.937 45.100 -0.412 0.000 0.791 118 G HN 0.276 nan 8.290 nan 0.000 0.502 119 F N -0.992 118.865 119.950 -0.156 0.000 2.656 119 F HA 0.505 5.033 4.527 0.002 0.000 0.291 119 F C 1.229 176.925 175.800 -0.174 0.000 1.122 119 F CA -0.857 57.061 58.000 -0.136 0.000 1.427 119 F CB 0.291 39.221 39.000 -0.118 0.000 1.125 119 F HN 0.154 nan 8.300 nan 0.000 0.583 120 I N -0.069 120.485 120.570 -0.026 0.000 2.498 120 I HA 0.238 4.410 4.170 0.002 0.000 0.290 120 I C -0.184 175.973 176.117 0.066 0.000 1.032 120 I CA -1.335 59.881 61.300 -0.141 0.000 1.073 120 I CB 1.824 39.636 38.000 -0.312 0.000 1.251 120 I HN -0.098 nan 8.210 nan 0.000 0.426 121 E N 4.325 124.572 120.200 0.078 0.000 2.222 121 E HA 0.321 4.672 4.350 0.002 0.000 0.272 121 E C -1.745 174.953 176.600 0.162 0.000 0.982 121 E CA -0.667 55.813 56.400 0.133 0.000 0.842 121 E CB 1.463 31.190 29.700 0.046 0.000 1.144 121 E HN 0.459 nan 8.360 nan 0.000 0.397 122 Y N 4.449 124.659 120.300 -0.151 0.000 2.341 122 Y HA 0.354 4.905 4.550 0.002 0.000 0.337 122 Y C -0.971 174.733 175.900 -0.327 0.000 1.014 122 Y CA -1.186 56.588 58.100 -0.543 0.000 1.111 122 Y CB 0.831 38.782 38.460 -0.849 0.000 1.194 122 Y HN 0.326 nan 8.280 nan 0.000 0.462 123 I N 6.960 127.056 120.570 -0.790 0.000 2.371 123 I HA 0.178 4.349 4.170 0.002 0.000 0.282 123 I C 0.809 176.371 176.117 -0.926 0.000 1.031 123 I CA -0.372 60.562 61.300 -0.611 0.000 1.180 123 I CB 0.567 38.376 38.000 -0.317 0.000 1.336 123 I HN 0.806 nan 8.210 nan 0.000 0.467 124 N N 5.216 123.393 118.700 -0.870 0.000 2.020 124 N HA -0.291 4.450 4.740 0.002 0.000 0.200 124 N C 1.764 177.062 175.510 -0.353 0.000 1.054 124 N CA 1.893 54.560 53.050 -0.639 0.000 0.874 124 N CB -0.011 38.335 38.487 -0.236 0.000 1.075 124 N HN 0.571 nan 8.380 nan 0.000 0.446 125 K N 0.882 121.149 120.400 -0.221 0.000 2.081 125 K HA -0.255 4.066 4.320 0.002 0.000 0.222 125 K C 1.849 178.386 176.600 -0.105 0.000 1.055 125 K CA 2.726 58.936 56.287 -0.128 0.000 0.954 125 K CB -0.224 32.211 32.500 -0.109 0.000 0.732 125 K HN 0.253 nan 8.250 nan 0.000 0.458 126 S N -0.020 115.599 115.700 -0.136 0.000 2.528 126 S HA -0.009 4.462 4.470 0.002 0.000 0.219 126 S C 0.175 174.747 174.600 -0.047 0.000 0.985 126 S CA 0.601 58.756 58.200 -0.074 0.000 0.914 126 S CB 0.024 63.186 63.200 -0.063 0.000 0.776 126 S HN 0.582 nan 8.310 nan 0.000 0.526 127 D N 1.015 121.331 120.400 -0.139 0.000 2.772 127 D HA -0.146 4.495 4.640 0.002 0.000 0.233 127 D C -0.614 175.747 176.300 0.103 0.000 1.143 127 D CA 0.675 54.686 54.000 0.018 0.000 0.700 127 D CB -1.430 39.473 40.800 0.171 0.000 1.076 127 D HN 0.410 nan 8.370 nan 0.000 0.430 128 S N -0.666 114.973 115.700 -0.102 0.000 2.677 128 S HA 0.876 5.347 4.470 0.002 0.000 0.304 128 S C -0.431 174.116 174.600 -0.090 0.000 1.108 128 S CA -0.745 57.496 58.200 0.069 0.000 0.944 128 S CB 1.355 64.600 63.200 0.074 0.000 1.127 128 S HN 0.170 nan 8.310 nan 0.000 0.511 129 F N 0.567 120.670 119.950 0.254 0.000 2.588 129 F HA 0.727 5.255 4.527 0.002 0.000 0.314 129 F C -0.278 175.640 175.800 0.197 0.000 1.069 129 F CA -0.843 57.286 58.000 0.215 0.000 0.931 129 F CB 1.982 41.146 39.000 0.274 0.000 1.260 129 F HN 0.426 nan 8.300 nan 0.000 0.465 130 V N 0.370 120.405 119.914 0.202 0.000 3.012 130 V HA 0.574 4.695 4.120 0.002 0.000 0.307 130 V C -0.556 175.465 176.094 -0.122 0.000 1.166 130 V CA -1.106 61.242 62.300 0.081 0.000 0.974 130 V CB 1.529 33.366 31.823 0.024 0.000 1.040 130 V HN 0.867 nan 8.190 nan 0.000 0.428 131 I N 3.030 123.518 120.570 -0.137 0.000 3.112 131 I HA 0.379 4.550 4.170 0.002 0.000 0.284 131 I C 1.058 177.134 176.117 -0.067 0.000 1.227 131 I CA 1.041 62.237 61.300 -0.173 0.000 1.369 131 I CB 1.503 39.478 38.000 -0.041 0.000 1.376 131 I HN 1.200 nan 8.210 nan 0.000 0.608 132 T N 0.808 115.345 114.554 -0.028 0.000 2.870 132 T HA 0.307 4.658 4.350 0.002 0.000 0.277 132 T C 0.546 175.259 174.700 0.022 0.000 1.000 132 T CA -0.615 61.489 62.100 0.008 0.000 0.982 132 T CB 1.130 70.019 68.868 0.034 0.000 1.249 132 T HN 0.539 nan 8.240 nan 0.000 0.589 133 D N 0.129 120.545 120.400 0.027 0.000 2.144 133 D HA -0.057 4.584 4.640 0.002 0.000 0.200 133 D C 2.216 178.542 176.300 0.044 0.000 0.978 133 D CA 1.356 55.371 54.000 0.025 0.000 0.833 133 D CB -0.510 40.302 40.800 0.020 0.000 0.961 133 D HN 0.474 nan 8.370 nan 0.000 0.470 134 V N -1.170 118.796 119.914 0.086 0.000 2.719 134 V HA 0.133 4.254 4.120 0.002 0.000 0.252 134 V C 2.326 178.502 176.094 0.137 0.000 1.065 134 V CA 1.447 63.827 62.300 0.134 0.000 1.086 134 V CB -1.187 30.755 31.823 0.197 0.000 0.700 134 V HN 0.116 nan 8.190 nan 0.000 0.467 135 G N 0.761 109.656 108.800 0.159 0.000 2.453 135 G HA2 -0.201 3.760 3.960 0.002 0.000 0.215 135 G HA3 -0.201 3.760 3.960 0.002 0.000 0.215 135 G C 1.567 176.443 174.900 -0.040 0.000 1.201 135 G CA 1.240 46.357 45.100 0.028 0.000 0.784 135 G HN 0.449 nan 8.290 nan 0.000 0.545 136 L N 0.817 122.032 121.223 -0.013 0.000 1.997 136 L HA -0.210 4.131 4.340 0.002 0.000 0.216 136 L C 3.400 180.248 176.870 -0.037 0.000 1.074 136 L CA 1.609 56.432 54.840 -0.028 0.000 0.763 136 L CB -0.301 41.748 42.059 -0.016 0.000 0.890 136 L HN 0.321 nan 8.230 nan 0.000 0.434 137 A N -1.732 121.081 122.820 -0.011 0.000 2.015 137 A HA -0.262 4.059 4.320 0.002 0.000 0.219 137 A C 2.119 179.701 177.584 -0.002 0.000 1.163 137 A CA 1.394 53.428 52.037 -0.005 0.000 0.646 137 A CB -0.749 18.261 19.000 0.017 0.000 0.806 137 A HN 0.529 nan 8.150 nan 0.000 0.448 138 Y N 1.455 121.619 120.300 -0.226 0.000 2.133 138 Y HA -0.136 4.415 4.550 0.002 0.000 0.287 138 Y C 2.646 178.387 175.900 -0.265 0.000 1.134 138 Y CA 1.245 59.135 58.100 -0.351 0.000 1.133 138 Y CB -0.889 37.086 38.460 -0.808 0.000 0.987 138 Y HN 0.314 nan 8.280 nan 0.000 0.502 139 S N 0.772 116.262 115.700 -0.351 0.000 2.369 139 S HA -0.277 4.194 4.470 0.002 0.000 0.225 139 S C 1.901 176.364 174.600 -0.229 0.000 1.043 139 S CA 2.104 60.092 58.200 -0.354 0.000 1.074 139 S CB -0.434 62.645 63.200 -0.201 0.000 0.962 139 S HN 0.452 nan 8.310 nan 0.000 0.433 140 K N 1.765 122.083 120.400 -0.138 0.000 2.152 140 K HA -0.052 4.269 4.320 0.002 0.000 0.206 140 K C 1.160 177.712 176.600 -0.081 0.000 1.048 140 K CA 0.927 57.161 56.287 -0.090 0.000 0.933 140 K CB -0.349 32.117 32.500 -0.058 0.000 0.721 140 K HN 0.489 nan 8.250 nan 0.000 0.447 141 S N 0.799 116.451 115.700 -0.081 0.000 2.563 141 S HA 0.224 4.695 4.470 0.002 0.000 0.284 141 S C 0.174 174.730 174.600 -0.073 0.000 1.331 141 S CA -0.682 57.487 58.200 -0.052 0.000 1.047 141 S CB 0.983 64.178 63.200 -0.009 0.000 0.859 141 S HN 0.231 nan 8.310 nan 0.000 0.514 142 A N 2.652 125.444 122.820 -0.048 0.000 2.351 142 A HA 0.348 4.669 4.320 0.002 0.000 0.257 142 A C 0.281 177.837 177.584 -0.046 0.000 1.087 142 A CA -0.688 51.320 52.037 -0.048 0.000 0.798 142 A CB -0.020 18.961 19.000 -0.031 0.000 1.033 142 A HN 0.917 nan 8.150 nan 0.000 0.488 143 D N 0.467 120.838 120.400 -0.049 0.000 2.425 143 D HA 0.364 5.005 4.640 0.002 0.000 0.247 143 D C 1.233 177.523 176.300 -0.017 0.000 1.147 143 D CA 1.806 55.784 54.000 -0.036 0.000 0.879 143 D CB 1.011 41.791 40.800 -0.034 0.000 1.179 143 D HN 1.038 nan 8.370 nan 0.000 0.456 144 G N 2.158 110.952 108.800 -0.010 0.000 2.199 144 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 144 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 144 G C 0.572 175.467 174.900 -0.008 0.000 0.982 144 G CA 0.162 45.259 45.100 -0.004 0.000 0.632 144 G HN 0.522 nan 8.290 nan 0.000 0.529 145 S N 0.627 116.320 115.700 -0.010 0.000 2.558 145 S HA 0.408 4.880 4.470 0.002 0.000 0.291 145 S C 1.753 176.348 174.600 -0.009 0.000 1.306 145 S CA 0.605 58.800 58.200 -0.009 0.000 1.056 145 S CB 1.347 64.542 63.200 -0.009 0.000 0.836 145 S HN 1.438 nan 8.310 nan 0.000 0.504 146 A N 2.858 125.675 122.820 -0.006 0.000 2.067 146 A HA -0.030 4.291 4.320 0.002 0.000 0.219 146 A C 1.684 179.264 177.584 -0.006 0.000 1.158 146 A CA 0.966 52.999 52.037 -0.006 0.000 0.661 146 A CB -0.478 18.521 19.000 -0.002 0.000 0.801 146 A HN 0.730 nan 8.150 nan 0.000 0.452 147 I N -0.355 120.213 120.570 -0.003 0.000 2.193 147 I HA -0.177 3.994 4.170 0.002 0.000 0.240 147 I C 2.292 178.412 176.117 0.004 0.000 1.084 147 I CA 1.659 62.959 61.300 0.001 0.000 1.365 147 I CB -0.529 37.472 38.000 0.002 0.000 1.064 147 I HN 0.474 nan 8.210 nan 0.000 0.410 148 E N 1.127 121.333 120.200 0.010 0.000 2.070 148 E HA -0.340 4.011 4.350 0.002 0.000 0.197 148 E C 2.258 178.845 176.600 -0.022 0.000 1.004 148 E CA 1.795 58.215 56.400 0.033 0.000 0.805 148 E CB -0.035 29.686 29.700 0.035 0.000 0.744 148 E HN 0.365 nan 8.360 nan 0.000 0.451 149 K N 0.440 120.816 120.400 -0.039 0.000 1.991 149 K HA -0.233 4.089 4.320 0.002 0.000 0.212 149 K C 2.232 178.802 176.600 -0.051 0.000 1.049 149 K CA 2.087 58.334 56.287 -0.066 0.000 0.932 149 K CB -0.208 32.264 32.500 -0.046 0.000 0.717 149 K HN 0.267 nan 8.250 nan 0.000 0.441 150 E N 0.548 120.733 120.200 -0.024 0.000 2.160 150 E HA -0.227 4.124 4.350 0.002 0.000 0.195 150 E C 2.044 178.636 176.600 -0.014 0.000 0.991 150 E CA 1.428 57.820 56.400 -0.014 0.000 0.810 150 E CB -0.465 29.233 29.700 -0.003 0.000 0.742 150 E HN 0.411 nan 8.360 nan 0.000 0.466 151 I N 1.119 121.679 120.570 -0.017 0.000 2.179 151 I HA -0.258 3.913 4.170 0.002 0.000 0.242 151 I C 2.638 178.737 176.117 -0.030 0.000 1.088 151 I CA 1.019 62.314 61.300 -0.008 0.000 1.357 151 I CB -0.264 37.733 38.000 -0.005 0.000 1.051 151 I HN 0.132 nan 8.210 nan 0.000 0.409 152 L N 0.397 121.561 121.223 -0.098 0.000 2.017 152 L HA -0.216 4.125 4.340 0.002 0.000 0.208 152 L C 2.564 179.399 176.870 -0.059 0.000 1.073 152 L CA 1.515 56.279 54.840 -0.127 0.000 0.745 152 L CB -0.393 41.504 42.059 -0.270 0.000 0.894 152 L HN 0.222 nan 8.230 nan 0.000 0.432 153 I N -0.110 120.435 120.570 -0.042 0.000 2.286 153 I HA -0.293 3.878 4.170 0.002 0.000 0.248 153 I C 2.550 178.673 176.117 0.009 0.000 1.115 153 I CA 1.385 62.685 61.300 0.001 0.000 1.392 153 I CB -0.198 37.804 38.000 0.004 0.000 1.065 153 I HN 0.324 nan 8.210 nan 0.000 0.418 154 E N 1.460 121.658 120.200 -0.003 0.000 2.150 154 E HA -0.164 4.187 4.350 0.002 0.000 0.193 154 E C 2.086 178.672 176.600 -0.023 0.000 0.985 154 E CA 1.335 57.734 56.400 -0.001 0.000 0.814 154 E CB -0.017 29.685 29.700 0.003 0.000 0.752 154 E HN 0.407 nan 8.360 nan 0.000 0.466 155 A N 1.168 123.955 122.820 -0.056 0.000 1.845 155 A HA -0.162 4.159 4.320 0.002 0.000 0.215 155 A C 2.216 179.750 177.584 -0.083 0.000 1.195 155 A CA 1.482 53.425 52.037 -0.157 0.000 0.616 155 A CB -0.757 18.060 19.000 -0.304 0.000 0.832 155 A HN 0.372 nan 8.150 nan 0.000 0.443 156 I N 0.878 121.450 120.570 0.003 0.000 2.113 156 I HA -0.230 3.941 4.170 0.002 0.000 0.242 156 I C 2.479 178.667 176.117 0.119 0.000 1.064 156 I CA 2.124 63.502 61.300 0.131 0.000 1.320 156 I CB -1.316 36.786 38.000 0.170 0.000 1.028 156 I HN 0.296 nan 8.210 nan 0.000 0.406 157 S N 0.377 116.114 115.700 0.062 0.000 2.493 157 S HA -0.102 4.369 4.470 0.002 0.000 0.243 157 S C 1.839 176.451 174.600 0.020 0.000 0.991 157 S CA 1.162 59.388 58.200 0.044 0.000 0.957 157 S CB -0.191 63.032 63.200 0.038 0.000 0.756 157 S HN 0.455 nan 8.310 nan 0.000 0.521 158 S N -0.251 115.456 115.700 0.012 0.000 2.535 158 S HA 0.170 4.641 4.470 0.002 0.000 0.214 158 S C 0.083 174.682 174.600 -0.002 0.000 0.980 158 S CA -0.339 57.847 58.200 -0.022 0.000 0.907 158 S CB -0.036 63.132 63.200 -0.053 0.000 0.790 158 S HN 0.550 nan 8.310 nan 0.000 0.510 159 Y N 4.153 124.382 120.300 -0.119 0.000 2.535 159 Y HA 0.360 4.911 4.550 0.002 0.000 0.349 159 Y C -2.352 173.446 175.900 -0.170 0.000 0.992 159 Y CA -3.566 54.453 58.100 -0.135 0.000 1.248 159 Y CB 0.504 38.933 38.460 -0.052 0.000 1.124 159 Y HN 0.009 nan 8.280 nan 0.000 0.520 160 P HA -0.160 nan 4.420 nan 0.000 0.214 160 P C -1.354 175.563 177.300 -0.639 0.000 1.169 160 P CA 2.191 64.993 63.100 -0.496 0.000 0.908 160 P CB -0.557 30.871 31.700 -0.455 0.000 0.791 161 P HA -0.134 nan 4.420 nan 0.000 0.220 161 P C 1.138 178.082 177.300 -0.593 0.000 1.144 161 P CA 1.897 64.537 63.100 -0.766 0.000 0.800 161 P CB -0.636 30.431 31.700 -1.055 0.000 0.772 162 A N -1.200 121.226 122.820 -0.658 0.000 2.021 162 A HA -0.050 4.271 4.320 0.002 0.000 0.216 162 A C 1.949 179.446 177.584 -0.145 0.000 1.163 162 A CA 0.771 52.678 52.037 -0.217 0.000 0.676 162 A CB -1.006 18.056 19.000 0.103 0.000 0.818 162 A HN 0.029 nan 8.150 nan 0.000 0.453 163 I N -0.170 120.280 120.570 -0.200 0.000 2.439 163 I HA -0.110 4.061 4.170 0.002 0.000 0.251 163 I C 2.430 178.466 176.117 -0.134 0.000 1.139 163 I CA 1.215 62.442 61.300 -0.122 0.000 1.438 163 I CB -0.946 36.961 38.000 -0.155 0.000 1.085 163 I HN 0.308 nan 8.210 nan 0.000 0.427 164 R N 1.778 122.147 120.500 -0.219 0.000 2.070 164 R HA -0.152 4.189 4.340 0.002 0.000 0.233 164 R C 2.069 178.310 176.300 -0.098 0.000 1.137 164 R CA 1.662 57.658 56.100 -0.172 0.000 0.945 164 R CB -0.717 29.464 30.300 -0.198 0.000 0.845 164 R HN 0.100 nan 8.270 nan 0.000 0.430 165 I N 0.998 121.500 120.570 -0.114 0.000 2.118 165 I HA -0.290 3.881 4.170 0.002 0.000 0.241 165 I C 2.347 178.437 176.117 -0.046 0.000 1.070 165 I CA 1.318 62.559 61.300 -0.097 0.000 1.327 165 I CB -1.306 36.598 38.000 -0.159 0.000 1.034 165 I HN 0.220 nan 8.210 nan 0.000 0.405 166 L N -0.051 121.154 121.223 -0.029 0.000 1.997 166 L HA -0.305 4.037 4.340 0.002 0.000 0.216 166 L C 2.567 179.461 176.870 0.040 0.000 1.074 166 L CA 2.208 57.058 54.840 0.017 0.000 0.763 166 L CB -1.184 40.895 42.059 0.035 0.000 0.890 166 L HN 0.294 nan 8.230 nan 0.000 0.434 167 T N 0.503 115.090 114.554 0.055 0.000 2.607 167 T HA -0.249 4.102 4.350 0.002 0.000 0.267 167 T C 1.920 176.653 174.700 0.056 0.000 1.049 167 T CA 1.566 63.719 62.100 0.088 0.000 1.162 167 T CB -0.588 68.361 68.868 0.135 0.000 0.863 167 T HN 0.215 nan 8.240 nan 0.000 0.424 168 L N 0.303 121.545 121.223 0.032 0.000 2.197 168 L HA -0.119 4.222 4.340 0.002 0.000 0.215 168 L C 1.607 178.508 176.870 0.052 0.000 1.095 168 L CA 1.138 55.999 54.840 0.034 0.000 0.764 168 L CB -0.723 41.348 42.059 0.020 0.000 0.897 168 L HN 0.316 nan 8.230 nan 0.000 0.436 169 L N -1.971 119.284 121.223 0.054 0.000 2.818 169 L HA 0.143 4.484 4.340 0.002 0.000 0.243 169 L C 1.710 178.614 176.870 0.057 0.000 1.185 169 L CA -0.181 54.700 54.840 0.068 0.000 0.988 169 L CB -0.153 41.956 42.059 0.083 0.000 1.292 169 L HN 0.065 nan 8.230 nan 0.000 0.519 170 E N 0.699 120.929 120.200 0.049 0.000 2.038 170 E HA -0.216 4.135 4.350 0.002 0.000 0.195 170 E C 0.930 177.552 176.600 0.035 0.000 1.000 170 E CA 1.575 57.999 56.400 0.040 0.000 0.803 170 E CB -0.078 29.642 29.700 0.034 0.000 0.750 170 E HN 0.452 nan 8.360 nan 0.000 0.448 171 D N -0.459 119.963 120.400 0.037 0.000 2.411 171 D HA -0.060 4.581 4.640 0.002 0.000 0.226 171 D C 1.097 177.419 176.300 0.036 0.000 0.988 171 D CA 1.218 55.238 54.000 0.033 0.000 0.938 171 D CB -0.136 40.685 40.800 0.035 0.000 0.883 171 D HN 0.416 nan 8.370 nan 0.000 0.525 172 G N 0.428 109.253 108.800 0.043 0.000 2.137 172 G HA2 -0.311 3.650 3.960 0.002 0.000 0.237 172 G HA3 -0.311 3.650 3.960 0.002 0.000 0.237 172 G C 0.131 175.063 174.900 0.054 0.000 1.002 172 G CA -0.002 45.122 45.100 0.041 0.000 0.702 172 G HN 0.340 nan 8.290 nan 0.000 0.515 173 Q N -0.616 119.229 119.800 0.074 0.000 2.396 173 Q HA 0.593 4.934 4.340 0.002 0.000 0.221 173 Q C 0.254 176.351 176.000 0.162 0.000 1.025 173 Q CA -0.408 55.458 55.803 0.104 0.000 0.946 173 Q CB 0.580 29.378 28.738 0.101 0.000 1.224 173 Q HN 0.375 nan 8.270 nan 0.000 0.539 174 H N 0.806 119.906 119.070 0.051 0.000 2.572 174 H HA 0.356 4.913 4.556 0.001 0.000 0.248 174 H C -1.364 174.016 175.328 0.086 0.000 1.397 174 H CA -0.560 55.522 56.048 0.056 0.000 1.319 174 H CB -0.657 29.110 29.762 0.008 0.000 1.452 174 H HN 0.435 nan 8.280 nan 0.000 0.535 175 L N 2.687 124.088 121.223 0.296 0.000 2.399 175 L HA 0.339 4.680 4.340 0.002 0.000 0.266 175 L C 1.090 178.108 176.870 0.247 0.000 1.114 175 L CA -0.704 54.270 54.840 0.224 0.000 0.804 175 L CB 1.333 43.516 42.059 0.207 0.000 1.146 175 L HN 0.522 nan 8.230 nan 0.000 0.451 176 T N -2.571 112.115 114.554 0.221 0.000 2.936 176 T HA 0.239 4.590 4.350 0.002 0.000 0.282 176 T C 0.839 175.653 174.700 0.190 0.000 1.003 176 T CA -0.887 61.342 62.100 0.215 0.000 1.005 176 T CB 1.370 70.418 68.868 0.300 0.000 1.097 176 T HN 0.745 nan 8.240 nan 0.000 0.532 177 K N -0.142 120.300 120.400 0.069 0.000 2.360 177 K HA -0.095 4.226 4.320 0.002 0.000 0.201 177 K C 1.134 177.587 176.600 -0.245 0.000 1.046 177 K CA 1.377 57.612 56.287 -0.087 0.000 0.940 177 K CB -0.551 31.810 32.500 -0.231 0.000 0.748 177 K HN 0.537 nan 8.250 nan 0.000 0.465 178 F N 2.481 122.489 119.950 0.097 0.000 2.219 178 F HA -0.005 4.523 4.527 0.001 0.000 0.294 178 F C 2.014 177.846 175.800 0.055 0.000 1.086 178 F CA 0.834 58.866 58.000 0.054 0.000 1.330 178 F CB -0.313 38.705 39.000 0.030 0.000 1.047 178 F HN -0.019 nan 8.300 nan 0.000 0.495 179 D N 0.662 121.207 120.400 0.241 0.000 2.097 179 D HA -0.133 4.508 4.640 0.002 0.000 0.195 179 D C 2.421 178.784 176.300 0.105 0.000 0.989 179 D CA 1.320 55.417 54.000 0.162 0.000 0.827 179 D CB -0.577 40.319 40.800 0.161 0.000 0.966 179 D HN 0.241 nan 8.370 nan 0.000 0.456 180 L N 0.804 122.083 121.223 0.094 0.000 2.027 180 L HA -0.045 4.296 4.340 0.002 0.000 0.206 180 L C 2.746 179.630 176.870 0.023 0.000 1.074 180 L CA 1.383 56.250 54.840 0.045 0.000 0.745 180 L CB -0.973 41.100 42.059 0.024 0.000 0.898 180 L HN 0.056 nan 8.230 nan 0.000 0.433 181 G N 0.237 109.050 108.800 0.022 0.000 2.476 181 G HA2 -0.310 3.651 3.960 0.002 0.000 0.218 181 G HA3 -0.310 3.651 3.960 0.002 0.000 0.218 181 G C 1.650 176.569 174.900 0.032 0.000 1.164 181 G CA 0.977 46.090 45.100 0.022 0.000 0.768 181 G HN 0.295 nan 8.290 nan 0.000 0.560 182 K N 0.221 120.648 120.400 0.046 0.000 2.107 182 K HA -0.120 4.201 4.320 0.002 0.000 0.211 182 K C 1.060 177.647 176.600 -0.022 0.000 1.049 182 K CA 1.441 57.741 56.287 0.022 0.000 0.927 182 K CB -0.061 32.458 32.500 0.032 0.000 0.714 182 K HN 0.250 nan 8.250 nan 0.000 0.452 183 N N 0.332 119.017 118.700 -0.025 0.000 2.380 183 N HA 0.102 4.843 4.740 0.002 0.000 0.255 183 N C -0.804 174.652 175.510 -0.089 0.000 1.158 183 N CA 0.110 53.121 53.050 -0.064 0.000 0.878 183 N CB 0.687 39.147 38.487 -0.045 0.000 1.138 183 N HN 0.096 nan 8.380 nan 0.000 0.509 184 L N 0.380 121.556 121.223 -0.079 0.000 2.313 184 L HA 0.490 4.831 4.340 0.002 0.000 0.283 184 L C 0.820 177.556 176.870 -0.224 0.000 1.013 184 L CA -0.154 54.648 54.840 -0.065 0.000 0.816 184 L CB 1.298 43.385 42.059 0.046 0.000 1.236 184 L HN 0.321 nan 8.230 nan 0.000 0.419 185 G N 2.974 111.591 108.800 -0.305 0.000 2.740 185 G HA2 -0.333 3.628 3.960 0.002 0.000 0.250 185 G HA3 -0.333 3.628 3.960 0.002 0.000 0.250 185 G C -0.316 173.882 174.900 -1.170 0.000 1.358 185 G CA -0.325 44.281 45.100 -0.823 0.000 0.897 185 G HN 0.526 nan 8.290 nan 0.000 0.567 186 F N 1.520 120.605 119.950 -1.443 0.000 2.626 186 F HA 0.387 4.916 4.527 0.003 0.000 0.368 186 F C 1.672 177.095 175.800 -0.630 0.000 1.227 186 F CA 0.498 57.986 58.000 -0.854 0.000 1.302 186 F CB -0.332 38.288 39.000 -0.634 0.000 1.733 186 F HN 0.405 nan 8.300 nan 0.000 0.672 187 S N 1.655 117.133 115.700 -0.369 0.000 2.563 187 S HA 0.329 4.800 4.470 0.002 0.000 0.294 187 S C 0.989 175.564 174.600 -0.041 0.000 1.279 187 S CA 0.679 58.803 58.200 -0.126 0.000 1.069 187 S CB -0.035 63.089 63.200 -0.127 0.000 0.828 187 S HN 1.133 nan 8.310 nan 0.000 0.497 188 G N 2.976 111.788 108.800 0.019 0.000 2.303 188 G HA2 -0.168 3.794 3.960 0.002 0.000 0.260 188 G HA3 -0.168 3.794 3.960 0.002 0.000 0.260 188 G C -0.367 174.554 174.900 0.036 0.000 1.106 188 G CA 0.330 45.437 45.100 0.010 0.000 0.900 188 G HN 0.770 nan 8.290 nan 0.000 0.495 189 E N -1.207 119.043 120.200 0.083 0.000 2.430 189 E HA 0.616 4.968 4.350 0.002 0.000 0.279 189 E C 1.583 178.233 176.600 0.084 0.000 1.003 189 E CA -0.225 56.229 56.400 0.090 0.000 0.801 189 E CB 0.640 30.427 29.700 0.145 0.000 1.313 189 E HN 0.121 nan 8.360 nan 0.000 0.459 190 S N 0.635 116.354 115.700 0.032 0.000 2.407 190 S HA -0.267 4.204 4.470 0.002 0.000 0.244 190 S C 1.385 175.945 174.600 -0.066 0.000 1.077 190 S CA 1.828 60.015 58.200 -0.022 0.000 1.159 190 S CB -0.359 62.819 63.200 -0.038 0.000 1.045 190 S HN 0.660 nan 8.310 nan 0.000 0.438 191 G N -1.156 107.590 108.800 -0.090 0.000 3.523 191 G HA2 0.451 4.412 3.960 0.002 0.000 0.270 191 G HA3 0.451 4.412 3.960 0.002 0.000 0.270 191 G C -0.139 174.397 174.900 -0.607 0.000 1.134 191 G CA -0.306 44.596 45.100 -0.330 0.000 0.825 191 G HN 0.404 nan 8.290 nan 0.000 0.534 192 F N 1.561 121.448 119.950 -0.103 0.000 2.566 192 F HA 0.254 4.782 4.527 0.002 0.000 0.347 192 F C 0.368 176.111 175.800 -0.095 0.000 1.515 192 F CA -0.869 57.063 58.000 -0.114 0.000 1.103 192 F CB 0.541 39.466 39.000 -0.126 0.000 1.385 192 F HN -0.059 nan 8.300 nan 0.000 0.560 193 T N -2.089 112.464 114.554 -0.002 0.000 2.875 193 T HA 0.622 4.973 4.350 0.002 0.000 0.284 193 T C -0.062 174.628 174.700 -0.017 0.000 0.995 193 T CA -0.841 61.250 62.100 -0.016 0.000 1.060 193 T CB 2.206 71.040 68.868 -0.057 0.000 0.967 193 T HN 0.149 nan 8.240 nan 0.000 0.476 194 S N 1.750 117.456 115.700 0.009 0.000 2.526 194 S HA 0.536 5.007 4.470 0.002 0.000 0.293 194 S C -0.601 174.041 174.600 0.070 0.000 1.092 194 S CA -0.944 57.289 58.200 0.055 0.000 0.980 194 S CB 0.853 64.103 63.200 0.084 0.000 1.048 194 S HN 0.702 nan 8.310 nan 0.000 0.483 195 L N 4.808 126.127 121.223 0.160 0.000 2.367 195 L HA 0.450 4.792 4.340 0.002 0.000 0.275 195 L C -2.339 174.510 176.870 -0.035 0.000 1.129 195 L CA -1.660 53.226 54.840 0.077 0.000 0.839 195 L CB 0.808 43.001 42.059 0.224 0.000 1.133 195 L HN 0.506 nan 8.230 nan 0.000 0.453 196 P HA 0.111 nan 4.420 nan 0.000 0.274 196 P C 0.458 177.576 177.300 -0.303 0.000 1.291 196 P CA 0.011 63.026 63.100 -0.141 0.000 0.815 196 P CB 0.510 32.159 31.700 -0.086 0.000 0.897 197 E N 3.030 123.004 120.200 -0.377 0.000 2.160 197 E HA -0.177 4.174 4.350 0.002 0.000 0.195 197 E C 1.978 178.376 176.600 -0.336 0.000 0.991 197 E CA 1.456 57.536 56.400 -0.533 0.000 0.810 197 E CB -0.328 29.176 29.700 -0.326 0.000 0.742 197 E HN 0.580 nan 8.360 nan 0.000 0.466 198 G N 1.614 110.303 108.800 -0.186 0.000 2.552 198 G HA2 -0.290 3.671 3.960 0.002 0.000 0.216 198 G HA3 -0.290 3.671 3.960 0.002 0.000 0.216 198 G C 1.558 176.385 174.900 -0.123 0.000 1.240 198 G CA 1.144 46.172 45.100 -0.120 0.000 0.796 198 G HN 0.254 nan 8.290 nan 0.000 0.568 199 I N 0.618 121.132 120.570 -0.094 0.000 2.145 199 I HA -0.203 3.968 4.170 0.002 0.000 0.244 199 I C 2.700 178.776 176.117 -0.069 0.000 1.075 199 I CA 0.800 62.069 61.300 -0.052 0.000 1.332 199 I CB -0.330 37.633 38.000 -0.062 0.000 1.033 199 I HN 0.140 nan 8.210 nan 0.000 0.410 200 L N 1.014 122.150 121.223 -0.145 0.000 1.971 200 L HA -0.257 4.084 4.340 0.002 0.000 0.215 200 L C 2.529 179.262 176.870 -0.229 0.000 1.072 200 L CA 2.205 56.941 54.840 -0.172 0.000 0.758 200 L CB -0.847 41.003 42.059 -0.349 0.000 0.889 200 L HN 0.258 nan 8.230 nan 0.000 0.433 201 L N 0.005 121.055 121.223 -0.289 0.000 2.042 201 L HA -0.286 4.056 4.340 0.002 0.000 0.210 201 L C 2.414 179.180 176.870 -0.173 0.000 1.076 201 L CA 1.776 56.447 54.840 -0.281 0.000 0.749 201 L CB -0.607 41.233 42.059 -0.365 0.000 0.893 201 L HN 0.390 nan 8.230 nan 0.000 0.432 202 D N -0.463 119.861 120.400 -0.127 0.000 2.103 202 D HA -0.251 4.390 4.640 0.002 0.000 0.190 202 D C 2.200 178.455 176.300 -0.075 0.000 0.997 202 D CA 2.234 56.191 54.000 -0.072 0.000 0.833 202 D CB -0.103 40.675 40.800 -0.036 0.000 0.961 202 D HN 0.341 nan 8.370 nan 0.000 0.447 203 T N -1.062 113.446 114.554 -0.077 0.000 2.746 203 T HA -0.150 4.201 4.350 0.002 0.000 0.267 203 T C 2.420 177.030 174.700 -0.150 0.000 1.039 203 T CA 1.291 63.334 62.100 -0.095 0.000 1.142 203 T CB -0.787 68.032 68.868 -0.082 0.000 0.866 203 T HN 0.236 nan 8.240 nan 0.000 0.444 204 L N 0.697 121.802 121.223 -0.196 0.000 2.081 204 L HA -0.113 4.228 4.340 0.002 0.000 0.212 204 L C 3.135 179.930 176.870 -0.125 0.000 1.080 204 L CA 1.454 56.172 54.840 -0.203 0.000 0.754 204 L CB -0.806 41.113 42.059 -0.233 0.000 0.893 204 L HN 0.528 nan 8.230 nan 0.000 0.433 205 A N 0.863 123.625 122.820 -0.097 0.000 1.819 205 A HA -0.158 4.164 4.320 0.002 0.000 0.215 205 A C 1.066 178.619 177.584 -0.052 0.000 1.226 205 A CA 1.348 53.352 52.037 -0.055 0.000 0.608 205 A CB -0.794 18.183 19.000 -0.039 0.000 0.877 205 A HN 0.612 nan 8.150 nan 0.000 0.452 206 N N 0.859 119.527 118.700 -0.052 0.000 2.895 206 N HA 0.413 5.155 4.740 0.002 0.000 0.277 206 N C -0.545 174.925 175.510 -0.065 0.000 1.185 206 N CA 0.680 53.700 53.050 -0.050 0.000 1.106 206 N CB 0.268 38.730 38.487 -0.042 0.000 1.422 206 N HN 0.538 nan 8.380 nan 0.000 0.521 207 A N 2.499 125.277 122.820 -0.071 0.000 2.555 207 A HA 0.380 4.701 4.320 0.002 0.000 0.297 207 A C -0.007 177.534 177.584 -0.071 0.000 1.060 207 A CA -1.056 50.932 52.037 -0.082 0.000 0.710 207 A CB 1.164 20.093 19.000 -0.118 0.000 1.282 207 A HN 0.543 nan 8.150 nan 0.000 0.399 208 M N 1.832 121.395 119.600 -0.063 0.000 2.239 208 M HA 0.289 4.770 4.480 0.002 0.000 0.348 208 M C -1.972 174.297 176.300 -0.053 0.000 1.239 208 M CA -1.170 54.101 55.300 -0.049 0.000 1.114 208 M CB -0.203 32.373 32.600 -0.039 0.000 1.641 208 M HN 0.266 nan 8.290 nan 0.000 0.453 209 P HA -0.207 nan 4.420 nan 0.000 0.219 209 P C 0.480 177.758 177.300 -0.037 0.000 1.149 209 P CA 1.568 64.648 63.100 -0.034 0.000 0.835 209 P CB -0.038 31.652 31.700 -0.017 0.000 0.778 210 K N -0.821 119.559 120.400 -0.035 0.000 2.519 210 K HA -0.089 4.232 4.320 0.002 0.000 0.196 210 K C 0.991 177.565 176.600 -0.043 0.000 1.041 210 K CA 1.155 57.425 56.287 -0.030 0.000 0.954 210 K CB -0.495 31.992 32.500 -0.023 0.000 0.774 210 K HN 0.376 nan 8.250 nan 0.000 0.480 211 D N -0.398 119.961 120.400 -0.068 0.000 2.480 211 D HA -0.038 4.603 4.640 0.002 0.000 0.243 211 D C -0.239 175.968 176.300 -0.155 0.000 1.120 211 D CA 0.037 53.977 54.000 -0.100 0.000 0.835 211 D CB 0.239 40.973 40.800 -0.109 0.000 1.204 211 D HN 0.252 nan 8.370 nan 0.000 0.513 212 K N 1.267 121.583 120.400 -0.140 0.000 2.187 212 K HA 0.513 4.834 4.320 0.002 0.000 0.242 212 K C 0.612 177.137 176.600 -0.126 0.000 1.179 212 K CA -0.224 55.960 56.287 -0.172 0.000 1.097 212 K CB 0.715 33.127 32.500 -0.147 0.000 1.634 212 K HN 0.037 nan 8.250 nan 0.000 0.335 213 G N 1.994 110.713 108.800 -0.136 0.000 4.234 213 G HA2 -0.199 3.762 3.960 0.002 0.000 0.206 213 G HA3 -0.199 3.762 3.960 0.002 0.000 0.206 213 G C 0.904 175.756 174.900 -0.079 0.000 1.204 213 G CA 0.009 45.061 45.100 -0.081 0.000 0.998 213 G HN 0.461 nan 8.290 nan 0.000 0.417 214 E N 1.179 121.332 120.200 -0.079 0.000 2.038 214 E HA -0.127 4.224 4.350 0.002 0.000 0.195 214 E C 2.178 178.722 176.600 -0.094 0.000 1.000 214 E CA 1.581 57.957 56.400 -0.040 0.000 0.803 214 E CB -0.320 29.363 29.700 -0.029 0.000 0.750 214 E HN 0.634 nan 8.360 nan 0.000 0.448 215 I N -1.834 118.532 120.570 -0.340 0.000 3.609 215 I HA 0.054 4.225 4.170 0.002 0.000 0.305 215 I C 1.329 177.178 176.117 -0.447 0.000 1.239 215 I CA 0.273 61.111 61.300 -0.771 0.000 1.191 215 I CB -0.074 37.115 38.000 -1.351 0.000 1.020 215 I HN 0.022 nan 8.210 nan 0.000 0.471 216 R N 0.037 120.440 120.500 -0.163 0.000 2.302 216 R HA 0.147 4.488 4.340 0.002 0.000 0.187 216 R C 1.504 177.831 176.300 0.045 0.000 0.904 216 R CA 0.220 56.263 56.100 -0.095 0.000 1.105 216 R CB -0.272 29.931 30.300 -0.163 0.000 1.239 216 R HN 0.249 nan 8.270 nan 0.000 0.620 217 N N 0.994 119.725 118.700 0.051 0.000 2.409 217 N HA -0.049 4.692 4.740 0.002 0.000 0.179 217 N C 1.037 176.635 175.510 0.146 0.000 1.032 217 N CA 1.071 54.178 53.050 0.095 0.000 0.898 217 N CB 0.125 38.652 38.487 0.066 0.000 0.971 217 N HN 0.128 nan 8.380 nan 0.000 0.441 218 N N -1.173 117.664 118.700 0.227 0.000 2.439 218 N HA 0.040 4.781 4.740 0.002 0.000 0.176 218 N C -0.363 175.381 175.510 0.391 0.000 1.029 218 N CA 0.150 53.391 53.050 0.318 0.000 0.886 218 N CB -0.101 38.654 38.487 0.448 0.000 1.057 218 N HN 0.215 nan 8.380 nan 0.000 0.437 219 W N 3.444 124.761 121.300 0.027 0.000 2.666 219 W HA 0.134 4.795 4.660 0.002 0.000 0.365 219 W C -0.022 176.590 176.519 0.156 0.000 1.224 219 W CA -0.172 57.206 57.345 0.055 0.000 1.515 219 W CB -0.274 29.201 29.460 0.023 0.000 1.562 219 W HN 0.129 nan 8.180 nan 0.000 0.455 220 E N 2.445 122.774 120.200 0.215 0.000 2.552 220 E HA 0.386 4.737 4.350 0.002 0.000 0.297 220 E C -0.688 175.912 176.600 -0.000 0.000 1.038 220 E CA -0.895 55.603 56.400 0.163 0.000 0.856 220 E CB 0.152 29.879 29.700 0.044 0.000 1.222 220 E HN 0.279 nan 8.360 nan 0.000 0.422 221 G N 1.035 109.831 108.800 -0.007 0.000 2.547 221 G HA2 0.312 4.274 3.960 0.002 0.000 0.291 221 G HA3 0.312 4.274 3.960 0.002 0.000 0.291 221 G C 0.606 175.395 174.900 -0.186 0.000 1.211 221 G CA -0.158 44.885 45.100 -0.095 0.000 0.950 221 G HN 0.444 nan 8.290 nan 0.000 0.504 222 S N -0.057 115.491 115.700 -0.252 0.000 2.387 222 S HA -0.167 4.304 4.470 0.002 0.000 0.230 222 S C 2.636 176.901 174.600 -0.559 0.000 1.035 222 S CA 1.746 59.685 58.200 -0.435 0.000 1.014 222 S CB -0.209 62.727 63.200 -0.440 0.000 0.836 222 S HN 0.514 nan 8.310 nan 0.000 0.466 223 S N 1.581 117.120 115.700 -0.269 0.000 2.402 223 S HA -0.070 4.402 4.470 0.002 0.000 0.229 223 S C 1.398 175.942 174.600 -0.095 0.000 1.021 223 S CA 0.884 59.044 58.200 -0.067 0.000 0.974 223 S CB -0.326 62.917 63.200 0.071 0.000 0.800 223 S HN 0.485 nan 8.310 nan 0.000 0.484 224 D N 1.381 121.687 120.400 -0.156 0.000 2.149 224 D HA -0.054 4.587 4.640 0.002 0.000 0.201 224 D C 1.930 178.085 176.300 -0.241 0.000 0.972 224 D CA 0.902 54.776 54.000 -0.210 0.000 0.835 224 D CB -0.146 40.495 40.800 -0.266 0.000 0.966 224 D HN 0.204 nan 8.370 nan 0.000 0.476 225 K N 0.531 120.757 120.400 -0.289 0.000 2.002 225 K HA -0.172 4.149 4.320 0.002 0.000 0.209 225 K C 1.983 178.433 176.600 -0.251 0.000 1.048 225 K CA 1.120 57.224 56.287 -0.305 0.000 0.930 225 K CB -0.650 31.634 32.500 -0.360 0.000 0.714 225 K HN 0.060 nan 8.250 nan 0.000 0.438 226 Y N 0.543 120.748 120.300 -0.158 0.000 2.114 226 Y HA -0.157 4.394 4.550 0.002 0.000 0.282 226 Y C 2.367 178.134 175.900 -0.223 0.000 1.165 226 Y CA 1.077 59.092 58.100 -0.142 0.000 1.148 226 Y CB -1.311 37.161 38.460 0.019 0.000 0.972 226 Y HN 0.181 nan 8.280 nan 0.000 0.504 227 A N 1.046 123.856 122.820 -0.016 0.000 1.859 227 A HA -0.303 4.018 4.320 0.002 0.000 0.217 227 A C 2.392 179.827 177.584 -0.249 0.000 1.198 227 A CA 2.697 54.658 52.037 -0.128 0.000 0.629 227 A CB -0.935 18.013 19.000 -0.087 0.000 0.830 227 A HN 0.575 nan 8.150 nan 0.000 0.446 228 R N -1.746 118.641 120.500 -0.189 0.000 2.105 228 R HA -0.135 4.206 4.340 0.002 0.000 0.239 228 R C 1.915 178.060 176.300 -0.258 0.000 1.135 228 R CA 2.059 58.084 56.100 -0.125 0.000 0.967 228 R CB -0.552 29.553 30.300 -0.325 0.000 0.861 228 R HN 0.360 nan 8.270 nan 0.000 0.442 229 M N 1.278 120.651 119.600 -0.379 0.000 2.064 229 M HA 0.036 4.517 4.480 0.002 0.000 0.260 229 M C 2.191 177.876 176.300 -1.025 0.000 1.073 229 M CA 1.577 56.522 55.300 -0.591 0.000 1.124 229 M CB -0.239 32.034 32.600 -0.545 0.000 1.326 229 M HN 0.146 nan 8.290 nan 0.000 0.410 230 I N -0.976 119.021 120.570 -0.955 0.000 2.361 230 I HA -0.211 3.960 4.170 0.002 0.000 0.251 230 I C 2.193 177.982 176.117 -0.546 0.000 1.133 230 I CA 1.292 62.035 61.300 -0.929 0.000 1.413 230 I CB -1.119 36.584 38.000 -0.494 0.000 1.073 230 I HN 0.425 nan 8.210 nan 0.000 0.424 231 G N 0.500 108.933 108.800 -0.612 0.000 2.448 231 G HA2 -0.114 3.847 3.960 0.002 0.000 0.218 231 G HA3 -0.114 3.847 3.960 0.002 0.000 0.218 231 G C 1.665 176.392 174.900 -0.289 0.000 1.135 231 G CA 0.726 45.346 45.100 -0.800 0.000 0.784 231 G HN 0.492 nan 8.290 nan 0.000 0.543 232 G N -0.031 108.672 108.800 -0.161 0.000 2.408 232 G HA2 -0.072 3.889 3.960 0.002 0.000 0.215 232 G HA3 -0.072 3.889 3.960 0.002 0.000 0.215 232 G C 1.502 176.564 174.900 0.270 0.000 1.156 232 G CA 0.650 45.810 45.100 0.100 0.000 0.793 232 G HN 0.329 nan 8.290 nan 0.000 0.535 233 W N 1.138 122.479 121.300 0.067 0.000 2.353 233 W HA 0.078 4.739 4.660 0.002 0.000 0.319 233 W C 2.535 179.239 176.519 0.308 0.000 1.207 233 W CA 0.201 57.688 57.345 0.235 0.000 1.291 233 W CB -1.426 28.150 29.460 0.194 0.000 1.159 233 W HN 0.119 nan 8.180 nan 0.000 0.478 234 L N -0.053 121.411 121.223 0.401 0.000 2.129 234 L HA -0.240 4.101 4.340 0.002 0.000 0.212 234 L C 2.314 179.324 176.870 0.233 0.000 1.087 234 L CA 1.773 56.769 54.840 0.261 0.000 0.757 234 L CB -0.867 41.265 42.059 0.121 0.000 0.896 234 L HN 0.071 nan 8.230 nan 0.000 0.434 235 D N 0.633 121.183 120.400 0.249 0.000 2.077 235 D HA -0.189 4.452 4.640 0.002 0.000 0.196 235 D C 2.005 178.452 176.300 0.245 0.000 0.986 235 D CA 1.268 55.414 54.000 0.244 0.000 0.829 235 D CB 0.168 41.135 40.800 0.277 0.000 0.983 235 D HN 0.290 nan 8.370 nan 0.000 0.453 236 K N 0.178 120.771 120.400 0.322 0.000 2.103 236 K HA -0.106 4.216 4.320 0.002 0.000 0.207 236 K C 2.319 179.034 176.600 0.192 0.000 1.048 236 K CA 0.620 57.088 56.287 0.301 0.000 0.930 236 K CB -0.105 32.678 32.500 0.472 0.000 0.716 236 K HN 0.280 nan 8.250 nan 0.000 0.444 237 L N -0.157 121.187 121.223 0.201 0.000 2.465 237 L HA -0.001 4.340 4.340 0.002 0.000 0.224 237 L C 1.224 178.144 176.870 0.084 0.000 1.145 237 L CA 0.609 55.500 54.840 0.086 0.000 0.834 237 L CB -0.322 41.810 42.059 0.121 0.000 0.944 237 L HN 0.480 nan 8.230 nan 0.000 0.451 238 G N -0.025 108.844 108.800 0.114 0.000 2.136 238 G HA2 -0.273 3.688 3.960 0.002 0.000 0.242 238 G HA3 -0.273 3.688 3.960 0.002 0.000 0.242 238 G C 0.653 175.606 174.900 0.089 0.000 0.989 238 G CA 0.319 45.474 45.100 0.093 0.000 0.682 238 G HN 0.348 nan 8.290 nan 0.000 0.522 239 L N -1.133 120.153 121.223 0.104 0.000 2.585 239 L HA 0.494 4.835 4.340 0.002 0.000 0.226 239 L C 0.913 177.838 176.870 0.092 0.000 1.113 239 L CA 0.089 54.983 54.840 0.090 0.000 0.876 239 L CB 0.339 42.453 42.059 0.093 0.000 1.072 239 L HN 0.167 nan 8.230 nan 0.000 0.468 240 V N -0.471 119.512 119.914 0.115 0.000 3.159 240 V HA 0.479 4.601 4.120 0.002 0.000 0.308 240 V C -1.060 175.135 176.094 0.167 0.000 1.190 240 V CA -0.805 61.576 62.300 0.135 0.000 1.037 240 V CB 3.316 35.213 31.823 0.123 0.000 1.060 240 V HN -0.119 nan 8.190 nan 0.000 0.437 241 K N 3.038 123.547 120.400 0.181 0.000 2.559 241 K HA 0.375 4.696 4.320 0.002 0.000 0.249 241 K C -0.676 176.027 176.600 0.171 0.000 0.958 241 K CA -0.344 56.031 56.287 0.148 0.000 0.901 241 K CB 1.564 34.104 32.500 0.066 0.000 1.124 241 K HN 0.794 nan 8.250 nan 0.000 0.437 242 Q N 2.107 122.026 119.800 0.198 0.000 2.295 242 Q HA 0.493 4.834 4.340 0.002 0.000 0.259 242 Q C -0.594 175.386 176.000 -0.033 0.000 0.976 242 Q CA -0.227 55.599 55.803 0.038 0.000 0.923 242 Q CB 0.779 29.589 28.738 0.120 0.000 1.185 242 Q HN 0.760 nan 8.270 nan 0.000 0.410 243 G N 3.067 111.817 108.800 -0.082 0.000 2.746 243 G HA2 0.312 4.273 3.960 0.002 0.000 0.297 243 G HA3 0.312 4.273 3.960 0.002 0.000 0.297 243 G C -1.501 173.467 174.900 0.113 0.000 1.426 243 G CA -0.980 44.127 45.100 0.012 0.000 0.989 243 G HN 0.731 nan 8.290 nan 0.000 0.520 244 K N 0.299 120.761 120.400 0.103 0.000 2.276 244 K HA 0.454 4.775 4.320 0.002 0.000 0.259 244 K C -0.327 176.376 176.600 0.171 0.000 1.001 244 K CA -0.216 56.153 56.287 0.137 0.000 0.927 244 K CB 1.229 33.846 32.500 0.195 0.000 0.969 244 K HN 0.338 nan 8.250 nan 0.000 0.490 245 K N 1.794 122.248 120.400 0.090 0.000 2.463 245 K HA 0.130 4.451 4.320 0.002 0.000 0.255 245 K C -1.047 175.612 176.600 0.099 0.000 0.942 245 K CA -0.490 55.735 56.287 -0.104 0.000 0.814 245 K CB 1.331 33.571 32.500 -0.434 0.000 1.122 245 K HN 0.695 nan 8.250 nan 0.000 0.425 246 E N 3.017 123.218 120.200 0.002 0.000 2.313 246 E HA 0.265 4.616 4.350 0.002 0.000 0.272 246 E C -0.837 175.741 176.600 -0.035 0.000 1.038 246 E CA -0.321 56.161 56.400 0.137 0.000 0.863 246 E CB 0.934 30.667 29.700 0.055 0.000 1.060 246 E HN 0.265 nan 8.360 nan 0.000 0.402 247 F N 0.869 120.851 119.950 0.053 0.000 2.556 247 F HA 0.381 4.910 4.527 0.003 0.000 0.314 247 F C 0.087 175.903 175.800 0.027 0.000 1.106 247 F CA -0.765 57.251 58.000 0.027 0.000 0.911 247 F CB 1.154 40.162 39.000 0.014 0.000 1.190 247 F HN 0.241 nan 8.300 nan 0.000 0.448 248 I N 5.256 125.931 120.570 0.176 0.000 2.291 248 I HA 0.243 4.414 4.170 0.002 0.000 0.292 248 I C -0.716 175.467 176.117 0.110 0.000 1.064 248 I CA -0.185 61.182 61.300 0.111 0.000 1.269 248 I CB 0.364 38.401 38.000 0.062 0.000 1.418 248 I HN 0.310 nan 8.210 nan 0.000 0.485 249 I N 9.278 129.904 120.570 0.092 0.000 2.503 249 I HA 0.260 4.431 4.170 0.002 0.000 0.277 249 I C -2.162 173.978 176.117 0.038 0.000 1.078 249 I CA -2.542 58.794 61.300 0.060 0.000 1.184 249 I CB 0.714 38.737 38.000 0.037 0.000 1.353 249 I HN 0.239 nan 8.210 nan 0.000 0.490 250 P HA 0.091 nan 4.420 nan 0.000 0.266 250 P C 0.293 177.604 177.300 0.018 0.000 1.215 250 P CA 0.217 63.332 63.100 0.025 0.000 0.763 250 P CB 0.393 32.108 31.700 0.025 0.000 0.806 256 D N -0.683 119.729 120.400 0.020 0.000 2.800 256 D HA -0.128 4.513 4.640 0.002 0.000 0.232 256 D C 0.187 176.502 176.300 0.025 0.000 1.137 256 D CA 1.475 55.488 54.000 0.022 0.000 0.718 256 D CB -0.980 39.829 40.800 0.015 0.000 1.084 256 D HN 0.778 nan 8.370 nan 0.000 0.432 257 N N 1.012 119.731 118.700 0.031 0.000 2.483 257 N HA 0.340 5.081 4.740 0.002 0.000 0.269 257 N C -0.812 174.732 175.510 0.056 0.000 1.209 257 N CA 0.122 53.194 53.050 0.036 0.000 0.969 257 N CB 0.675 39.181 38.487 0.031 0.000 1.173 257 N HN -0.053 nan 8.380 nan 0.000 0.475 258 K N 2.119 122.559 120.400 0.066 0.000 2.613 258 K HA 0.279 4.600 4.320 0.002 0.000 0.248 258 K C -1.024 175.669 176.600 0.156 0.000 0.959 258 K CA -0.578 55.771 56.287 0.103 0.000 0.855 258 K CB 1.425 33.968 32.500 0.071 0.000 1.143 258 K HN 0.602 nan 8.250 nan 0.000 0.437 259 E N 1.741 122.064 120.200 0.206 0.000 2.259 259 E HA 0.564 4.915 4.350 0.002 0.000 0.257 259 E C -0.441 176.413 176.600 0.423 0.000 0.998 259 E CA -0.662 55.883 56.400 0.243 0.000 0.866 259 E CB 1.194 30.926 29.700 0.053 0.000 1.220 259 E HN 0.392 nan 8.360 nan 0.000 0.415 260 F N -1.554 118.440 119.950 0.074 0.000 2.641 260 F HA 0.596 5.124 4.527 0.001 0.000 0.308 260 F C -1.164 174.678 175.800 0.070 0.000 1.105 260 F CA -1.108 56.978 58.000 0.143 0.000 0.964 260 F CB 0.811 39.862 39.000 0.084 0.000 1.294 260 F HN 0.211 nan 8.300 nan 0.000 0.442 261 I N 3.032 123.668 120.570 0.111 0.000 2.420 261 I HA 0.228 4.400 4.170 0.002 0.000 0.282 261 I C 0.334 176.476 176.117 0.041 0.000 1.019 261 I CA -0.476 60.821 61.300 -0.005 0.000 1.130 261 I CB 2.012 40.088 38.000 0.126 0.000 1.262 261 I HN 0.836 nan 8.210 nan 0.000 0.454 262 S N 2.762 118.407 115.700 -0.092 0.000 2.368 262 S HA -0.135 4.337 4.470 0.002 0.000 0.224 262 S C 0.805 175.287 174.600 -0.197 0.000 1.029 262 S CA 1.141 59.282 58.200 -0.100 0.000 0.988 262 S CB -0.316 62.756 63.200 -0.213 0.000 0.838 262 S HN 0.628 nan 8.310 nan 0.000 0.462 263 H N 1.612 120.627 119.070 -0.092 0.000 3.198 263 H HA 0.536 5.093 4.556 0.002 0.000 0.255 263 H C 0.048 175.176 175.328 -0.334 0.000 1.729 263 H CA -0.266 55.650 56.048 -0.220 0.000 1.495 263 H CB -0.233 29.476 29.762 -0.088 0.000 1.807 263 H HN 0.328 nan 8.280 nan 0.000 0.554 264 A N 2.252 124.791 122.820 -0.468 0.000 2.454 264 A HA 0.731 5.052 4.320 0.002 0.000 0.302 264 A C -1.324 175.858 177.584 -0.670 0.000 1.079 264 A CA -0.654 51.182 52.037 -0.336 0.000 0.731 264 A CB 1.370 20.319 19.000 -0.084 0.000 1.299 264 A HN 0.336 nan 8.150 nan 0.000 0.413 265 F N 0.046 120.163 119.950 0.278 0.000 2.599 265 F HA 0.654 5.182 4.527 0.001 0.000 0.311 265 F C 0.144 176.026 175.800 0.137 0.000 1.076 265 F CA -0.626 57.481 58.000 0.177 0.000 0.937 265 F CB 2.330 41.394 39.000 0.107 0.000 1.282 265 F HN 0.461 nan 8.300 nan 0.000 0.460 266 K N 1.420 121.934 120.400 0.190 0.000 2.375 266 K HA 0.612 4.933 4.320 0.002 0.000 0.249 266 K C -1.183 175.480 176.600 0.105 0.000 0.942 266 K CA -0.929 55.404 56.287 0.076 0.000 0.806 266 K CB 3.365 35.813 32.500 -0.087 0.000 1.227 266 K HN 0.631 nan 8.250 nan 0.000 0.430 267 I N 1.466 122.085 120.570 0.081 0.000 2.713 267 I HA 0.159 4.330 4.170 0.002 0.000 0.300 267 I C 0.336 176.485 176.117 0.053 0.000 1.009 267 I CA 0.180 61.523 61.300 0.072 0.000 1.305 267 I CB 1.227 39.263 38.000 0.060 0.000 1.430 267 I HN 0.781 nan 8.210 nan 0.000 0.546 268 T N 1.866 116.452 114.554 0.054 0.000 2.870 268 T HA 0.448 4.799 4.350 0.002 0.000 0.277 268 T C 0.942 175.664 174.700 0.037 0.000 1.000 268 T CA -0.195 61.931 62.100 0.043 0.000 0.982 268 T CB 1.186 70.084 68.868 0.051 0.000 1.249 268 T HN 0.669 nan 8.240 nan 0.000 0.589 269 G N -0.154 108.664 108.800 0.031 0.000 2.414 269 G HA2 -0.142 3.819 3.960 0.002 0.000 0.215 269 G HA3 -0.142 3.819 3.960 0.002 0.000 0.215 269 G C 1.321 176.238 174.900 0.029 0.000 1.188 269 G CA 0.974 46.089 45.100 0.026 0.000 0.783 269 G HN 0.795 nan 8.290 nan 0.000 0.537 270 E N 0.958 121.177 120.200 0.032 0.000 2.097 270 E HA -0.055 4.296 4.350 0.002 0.000 0.196 270 E C 2.553 179.177 176.600 0.039 0.000 1.000 270 E CA 1.748 58.168 56.400 0.033 0.000 0.804 270 E CB -0.994 28.728 29.700 0.036 0.000 0.740 270 E HN 0.245 nan 8.360 nan 0.000 0.454 271 G N 0.513 109.341 108.800 0.046 0.000 2.446 271 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 271 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 271 G C 1.643 176.570 174.900 0.044 0.000 1.168 271 G CA 1.077 46.208 45.100 0.051 0.000 0.771 271 G HN 0.334 nan 8.290 nan 0.000 0.551 272 L N 0.209 121.454 121.223 0.037 0.000 2.083 272 L HA -0.077 4.264 4.340 0.002 0.000 0.209 272 L C 2.973 179.859 176.870 0.025 0.000 1.083 272 L CA 1.436 56.294 54.840 0.030 0.000 0.752 272 L CB -0.238 41.835 42.059 0.024 0.000 0.899 272 L HN 0.197 nan 8.230 nan 0.000 0.433 273 K N -0.533 119.882 120.400 0.025 0.000 2.032 273 K HA -0.159 4.162 4.320 0.002 0.000 0.209 273 K C 2.034 178.649 176.600 0.025 0.000 1.048 273 K CA 1.469 57.768 56.287 0.021 0.000 0.927 273 K CB -0.522 31.990 32.500 0.020 0.000 0.712 273 K HN 0.075 nan 8.250 nan 0.000 0.441 274 V N 2.262 122.196 119.914 0.033 0.000 2.282 274 V HA -0.285 3.836 4.120 0.002 0.000 0.249 274 V C 2.308 178.430 176.094 0.046 0.000 1.057 274 V CA 1.728 64.053 62.300 0.041 0.000 1.032 274 V CB -0.473 31.380 31.823 0.050 0.000 0.645 274 V HN 0.330 nan 8.190 nan 0.000 0.447 275 L N -0.537 120.714 121.223 0.048 0.000 2.017 275 L HA -0.205 4.136 4.340 0.002 0.000 0.208 275 L C 2.841 179.726 176.870 0.024 0.000 1.073 275 L CA 1.982 56.855 54.840 0.055 0.000 0.745 275 L CB -0.440 41.651 42.059 0.054 0.000 0.894 275 L HN 0.301 nan 8.230 nan 0.000 0.432 276 R N -0.035 120.470 120.500 0.009 0.000 2.112 276 R HA -0.284 4.057 4.340 0.002 0.000 0.242 276 R C 2.433 178.729 176.300 -0.007 0.000 1.137 276 R CA 2.278 58.372 56.100 -0.010 0.000 0.944 276 R CB -0.300 29.998 30.300 -0.005 0.000 0.857 276 R HN 0.289 nan 8.270 nan 0.000 0.435 277 R N 0.061 120.567 120.500 0.010 0.000 2.096 277 R HA -0.104 4.238 4.340 0.002 0.000 0.229 277 R C 1.551 177.866 176.300 0.026 0.000 1.134 277 R CA 1.829 57.938 56.100 0.016 0.000 0.917 277 R CB -0.552 29.762 30.300 0.023 0.000 0.832 277 R HN 0.304 nan 8.270 nan 0.000 0.430 278 A N 0.339 123.187 122.820 0.048 0.000 2.176 278 A HA -0.051 4.270 4.320 0.002 0.000 0.214 278 A C 1.260 178.913 177.584 0.115 0.000 1.327 278 A CA 0.728 52.817 52.037 0.086 0.000 1.015 278 A CB -0.337 18.722 19.000 0.098 0.000 0.818 278 A HN 0.439 nan 8.150 nan 0.000 0.500 279 K N -1.445 118.959 120.400 0.007 0.000 2.517 279 K HA 0.305 4.626 4.320 0.002 0.000 0.210 279 K C 0.769 177.278 176.600 -0.151 0.000 1.166 279 K CA 0.615 56.805 56.287 -0.162 0.000 1.030 279 K CB 0.415 32.783 32.500 -0.219 0.000 0.974 279 K HN 0.775 nan 8.250 nan 0.000 0.585 280 G N 1.678 110.447 108.800 -0.052 0.000 2.142 280 G HA2 -0.247 3.714 3.960 0.002 0.000 0.225 280 G HA3 -0.247 3.714 3.960 0.002 0.000 0.225 280 G C -0.249 174.624 174.900 -0.045 0.000 1.015 280 G CA 0.478 45.554 45.100 -0.039 0.000 0.716 280 G HN 0.457 nan 8.290 nan 0.000 0.508 288 P HA 0.235 nan 4.420 nan 0.000 0.268 288 P C -0.588 176.628 177.300 -0.140 0.000 1.204 288 P CA -0.020 62.992 63.100 -0.146 0.000 0.768 288 P CB 1.035 32.530 31.700 -0.341 0.000 0.842 289 K N 2.794 123.097 120.400 -0.162 0.000 2.174 289 K HA 0.309 4.630 4.320 0.002 0.000 0.275 289 K C 0.568 177.059 176.600 -0.182 0.000 1.015 289 K CA -0.536 55.662 56.287 -0.148 0.000 0.933 289 K CB 1.122 33.529 32.500 -0.155 0.000 1.025 289 K HN 0.362 nan 8.250 nan 0.000 0.463 290 R N 1.386 121.775 120.500 -0.187 0.000 2.349 290 R HA 0.408 4.749 4.340 0.002 0.000 0.299 290 R C -0.868 175.128 176.300 -0.507 0.000 1.027 290 R CA -0.594 55.363 56.100 -0.239 0.000 0.958 290 R CB 1.260 31.477 30.300 -0.138 0.000 1.047 290 R HN 0.234 nan 8.270 nan 0.000 0.468 291 V N 4.357 123.902 119.914 -0.615 0.000 2.686 291 V HA 0.393 4.514 4.120 0.002 0.000 0.306 291 V C -1.409 174.115 176.094 -0.950 0.000 1.065 291 V CA -0.901 60.867 62.300 -0.887 0.000 0.894 291 V CB 1.677 33.076 31.823 -0.706 0.000 1.004 291 V HN 0.631 nan 8.190 nan 0.000 0.424 292 Y N 2.405 122.575 120.300 -0.218 0.000 2.485 292 Y HA 0.438 4.989 4.550 0.002 0.000 0.345 292 Y C 0.784 176.695 175.900 0.017 0.000 0.998 292 Y CA -1.249 56.850 58.100 -0.002 0.000 1.059 292 Y CB 0.840 39.425 38.460 0.208 0.000 1.234 292 Y HN 0.776 nan 8.280 nan 0.000 0.461 293 W N 2.357 123.731 121.300 0.123 0.000 2.363 293 W HA -0.139 4.522 4.660 0.002 0.000 0.296 293 W C 0.225 176.835 176.519 0.152 0.000 1.212 293 W CA 1.901 59.309 57.345 0.105 0.000 1.260 293 W CB -0.560 29.015 29.460 0.192 0.000 1.131 293 W HN 0.750 nan 8.180 nan 0.000 0.530 294 E N 0.648 120.779 120.200 -0.114 0.000 2.463 294 E HA -0.203 4.148 4.350 0.002 0.000 0.201 294 E C 2.155 178.752 176.600 -0.005 0.000 1.045 294 E CA 1.729 58.002 56.400 -0.212 0.000 0.872 294 E CB -0.633 29.191 29.700 0.206 0.000 0.797 294 E HN 0.474 nan 8.360 nan 0.000 0.538 295 M N -0.324 119.364 119.600 0.147 0.000 2.476 295 M HA 0.044 4.525 4.480 0.002 0.000 0.262 295 M C 0.876 177.325 176.300 0.248 0.000 1.111 295 M CA 0.842 56.296 55.300 0.256 0.000 1.127 295 M CB 0.338 33.044 32.600 0.176 0.000 1.376 295 M HN 0.076 nan 8.290 nan 0.000 0.465 296 L N 1.235 122.419 121.223 -0.065 0.000 2.622 296 L HA 0.251 4.592 4.340 0.002 0.000 0.233 296 L C 0.270 176.620 176.870 -0.866 0.000 1.156 296 L CA -0.106 54.529 54.840 -0.342 0.000 0.866 296 L CB -0.907 40.971 42.059 -0.302 0.000 0.980 296 L HN 0.441 nan 8.230 nan 0.000 0.448 297 A N -1.044 121.548 122.820 -0.380 0.000 2.590 297 A HA 0.422 4.744 4.320 0.002 0.000 0.309 297 A C 0.265 177.824 177.584 -0.042 0.000 1.039 297 A CA -0.025 51.848 52.037 -0.273 0.000 0.824 297 A CB 0.481 19.252 19.000 -0.382 0.000 1.247 297 A HN 0.093 nan 8.150 nan 0.000 0.394 298 T N -0.765 113.830 114.554 0.068 0.000 3.523 298 T HA 0.143 4.494 4.350 0.002 0.000 0.216 298 T C 1.019 175.680 174.700 -0.065 0.000 0.922 298 T CA 1.236 63.325 62.100 -0.018 0.000 1.558 298 T CB -0.228 68.567 68.868 -0.123 0.000 1.424 298 T HN 0.434 nan 8.240 nan 0.000 0.452 299 N N 1.212 119.853 118.700 -0.097 0.000 2.362 299 N HA 0.201 4.942 4.740 0.002 0.000 0.204 299 N C -0.288 175.183 175.510 -0.064 0.000 1.166 299 N CA -0.333 52.666 53.050 -0.086 0.000 0.831 299 N CB -0.942 37.475 38.487 -0.115 0.000 1.008 299 N HN 0.371 nan 8.380 nan 0.000 0.472 300 L N 1.154 122.347 121.223 -0.049 0.000 2.455 300 L HA 0.084 4.425 4.340 0.002 0.000 0.272 300 L C 1.755 178.601 176.870 -0.040 0.000 1.174 300 L CA 0.463 55.280 54.840 -0.039 0.000 0.869 300 L CB 0.495 42.528 42.059 -0.045 0.000 1.130 300 L HN 0.206 nan 8.230 nan 0.000 0.474 301 T N -0.458 114.076 114.554 -0.034 0.000 2.881 301 T HA -0.101 4.250 4.350 0.002 0.000 0.270 301 T C 0.929 175.623 174.700 -0.011 0.000 1.068 301 T CA 1.128 63.212 62.100 -0.027 0.000 1.131 301 T CB -0.250 68.601 68.868 -0.029 0.000 0.871 301 T HN 0.579 nan 8.240 nan 0.000 0.479 302 D N 0.944 121.340 120.400 -0.007 0.000 2.889 302 D HA 0.274 4.915 4.640 0.002 0.000 0.243 302 D C 1.319 177.642 176.300 0.038 0.000 1.270 302 D CA -0.224 53.791 54.000 0.026 0.000 0.838 302 D CB 0.016 40.829 40.800 0.021 0.000 1.040 302 D HN 0.358 nan 8.370 nan 0.000 0.480 303 K N 0.063 120.457 120.400 -0.009 0.000 2.015 303 K HA -0.249 4.072 4.320 0.002 0.000 0.220 303 K C 1.629 178.199 176.600 -0.050 0.000 1.055 303 K CA 1.317 57.558 56.287 -0.077 0.000 0.951 303 K CB 0.107 32.555 32.500 -0.088 0.000 0.725 303 K HN 0.346 nan 8.250 nan 0.000 0.449 304 E N -0.119 120.142 120.200 0.102 0.000 2.019 304 E HA -0.265 4.086 4.350 0.002 0.000 0.208 304 E C 1.986 178.779 176.600 0.321 0.000 1.030 304 E CA 1.839 58.417 56.400 0.297 0.000 0.856 304 E CB -0.395 29.493 29.700 0.313 0.000 0.781 304 E HN 0.286 nan 8.360 nan 0.000 0.471 305 Y N 1.340 121.754 120.300 0.190 0.000 2.002 305 Y HA -0.355 4.196 4.550 0.002 0.000 0.268 305 Y C 2.262 178.257 175.900 0.158 0.000 1.177 305 Y CA 2.161 60.402 58.100 0.234 0.000 1.111 305 Y CB -0.595 37.974 38.460 0.181 0.000 0.952 305 Y HN -0.102 nan 8.280 nan 0.000 0.491 306 V N 0.543 120.631 119.914 0.291 0.000 2.407 306 V HA -0.313 3.809 4.120 0.002 0.000 0.248 306 V C 2.401 178.429 176.094 -0.110 0.000 1.055 306 V CA 2.288 64.641 62.300 0.088 0.000 1.049 306 V CB -0.715 31.138 31.823 0.049 0.000 0.662 306 V HN 0.355 nan 8.190 nan 0.000 0.455 307 R N -0.128 120.268 120.500 -0.174 0.000 2.081 307 R HA -0.158 4.183 4.340 0.002 0.000 0.235 307 R C 2.625 178.916 176.300 -0.014 0.000 1.131 307 R CA 1.943 57.844 56.100 -0.331 0.000 0.960 307 R CB -0.643 29.109 30.300 -0.913 0.000 0.856 307 R HN 0.609 nan 8.270 nan 0.000 0.436 308 T N 0.102 114.797 114.554 0.235 0.000 2.812 308 T HA -0.119 4.232 4.350 0.002 0.000 0.264 308 T C 1.957 176.498 174.700 -0.265 0.000 1.042 308 T CA 0.872 63.100 62.100 0.213 0.000 1.140 308 T CB -0.070 68.963 68.868 0.274 0.000 0.870 308 T HN 0.156 nan 8.240 nan 0.000 0.445 309 R N 0.479 120.631 120.500 -0.581 0.000 2.094 309 R HA -0.127 4.214 4.340 0.002 0.000 0.239 309 R C 2.604 178.678 176.300 -0.376 0.000 1.137 309 R CA 1.781 57.357 56.100 -0.873 0.000 0.943 309 R CB -0.337 29.567 30.300 -0.661 0.000 0.850 309 R HN 0.430 nan 8.270 nan 0.000 0.433 310 R N -0.124 120.261 120.500 -0.191 0.000 2.081 310 R HA -0.087 4.254 4.340 0.002 0.000 0.235 310 R C 2.435 178.732 176.300 -0.005 0.000 1.131 310 R CA 1.472 57.531 56.100 -0.069 0.000 0.960 310 R CB -0.425 29.851 30.300 -0.040 0.000 0.856 310 R HN 0.336 nan 8.270 nan 0.000 0.436 311 A N 1.377 124.226 122.820 0.049 0.000 1.865 311 A HA -0.184 4.137 4.320 0.002 0.000 0.217 311 A C 2.184 179.852 177.584 0.140 0.000 1.191 311 A CA 1.398 53.562 52.037 0.212 0.000 0.623 311 A CB -0.735 18.484 19.000 0.365 0.000 0.826 311 A HN 0.196 nan 8.150 nan 0.000 0.444 312 L N -0.599 120.616 121.223 -0.014 0.000 2.042 312 L HA -0.225 4.116 4.340 0.002 0.000 0.210 312 L C 2.553 179.410 176.870 -0.022 0.000 1.076 312 L CA 1.476 56.285 54.840 -0.052 0.000 0.749 312 L CB -0.651 41.309 42.059 -0.166 0.000 0.893 312 L HN 0.396 nan 8.230 nan 0.000 0.432 313 I N -0.332 120.212 120.570 -0.043 0.000 2.208 313 I HA -0.354 3.817 4.170 0.002 0.000 0.245 313 I C 2.572 178.706 176.117 0.029 0.000 1.097 313 I CA 1.480 62.772 61.300 -0.014 0.000 1.363 313 I CB -0.222 37.757 38.000 -0.034 0.000 1.051 313 I HN 0.274 nan 8.210 nan 0.000 0.413 314 L N 0.467 121.734 121.223 0.073 0.000 2.083 314 L HA -0.251 4.090 4.340 0.002 0.000 0.209 314 L C 2.561 179.506 176.870 0.125 0.000 1.083 314 L CA 1.464 56.377 54.840 0.121 0.000 0.752 314 L CB -0.267 41.917 42.059 0.208 0.000 0.899 314 L HN 0.289 nan 8.230 nan 0.000 0.433 315 E N -0.074 120.188 120.200 0.103 0.000 2.038 315 E HA -0.282 4.069 4.350 0.002 0.000 0.195 315 E C 2.129 178.744 176.600 0.025 0.000 1.000 315 E CA 1.641 58.055 56.400 0.024 0.000 0.803 315 E CB 0.039 29.725 29.700 -0.023 0.000 0.750 315 E HN 0.291 nan 8.360 nan 0.000 0.448 316 I N 1.003 121.591 120.570 0.029 0.000 2.113 316 I HA -0.323 3.848 4.170 0.002 0.000 0.242 316 I C 2.330 178.476 176.117 0.049 0.000 1.064 316 I CA 1.443 62.764 61.300 0.035 0.000 1.320 316 I CB -0.797 37.224 38.000 0.036 0.000 1.028 316 I HN 0.234 nan 8.210 nan 0.000 0.406 317 L N -0.854 120.403 121.223 0.057 0.000 2.141 317 L HA -0.170 4.171 4.340 0.002 0.000 0.209 317 L C 2.477 179.389 176.870 0.070 0.000 1.094 317 L CA 0.956 55.838 54.840 0.070 0.000 0.763 317 L CB -0.377 41.722 42.059 0.066 0.000 0.908 317 L HN 0.220 nan 8.230 nan 0.000 0.437 318 I N -0.109 120.502 120.570 0.068 0.000 2.133 318 I HA -0.306 3.865 4.170 0.002 0.000 0.238 318 I C 2.717 178.865 176.117 0.052 0.000 1.074 318 I CA 1.317 62.660 61.300 0.070 0.000 1.342 318 I CB -0.214 37.826 38.000 0.067 0.000 1.053 318 I HN 0.240 nan 8.210 nan 0.000 0.404 319 K N 1.335 121.756 120.400 0.035 0.000 1.977 319 K HA -0.182 4.139 4.320 0.002 0.000 0.218 319 K C 1.396 178.015 176.600 0.032 0.000 1.051 319 K CA 1.653 57.955 56.287 0.025 0.000 0.953 319 K CB -0.208 32.300 32.500 0.014 0.000 0.727 319 K HN 0.286 nan 8.250 nan 0.000 0.445 320 A N -0.071 122.773 122.820 0.040 0.000 2.398 320 A HA 0.485 4.806 4.320 0.002 0.000 0.264 320 A C 0.339 177.955 177.584 0.053 0.000 1.564 320 A CA 0.238 52.302 52.037 0.046 0.000 0.828 320 A CB -0.156 18.877 19.000 0.055 0.000 1.444 320 A HN 0.563 nan 8.150 nan 0.000 0.565 321 G N -2.648 106.189 108.800 0.061 0.000 2.682 321 G HA2 0.539 4.500 3.960 0.002 0.000 0.300 321 G HA3 0.539 4.500 3.960 0.002 0.000 0.300 321 G C -0.489 174.455 174.900 0.074 0.000 1.396 321 G CA 0.385 45.523 45.100 0.063 0.000 1.104 321 G HN 1.668 nan 8.290 nan 0.000 0.587 322 S N -0.445 115.312 115.700 0.096 0.000 3.312 322 S HA -0.175 4.296 4.470 0.002 0.000 0.423 322 S C 0.026 174.717 174.600 0.152 0.000 0.840 322 S CA 0.672 58.941 58.200 0.116 0.000 1.357 322 S CB -1.180 62.053 63.200 0.054 0.000 0.969 322 S HN 0.943 nan 8.310 nan 0.000 0.641 323 L N 1.871 123.204 121.223 0.183 0.000 2.319 323 L HA 0.631 4.972 4.340 0.002 0.000 0.267 323 L C 0.523 177.489 176.870 0.161 0.000 1.011 323 L CA -0.506 54.438 54.840 0.173 0.000 0.818 323 L CB 0.877 43.014 42.059 0.130 0.000 1.316 323 L HN 0.269 nan 8.230 nan 0.000 0.432 324 K N 0.778 121.229 120.400 0.084 0.000 2.218 324 K HA 0.374 4.695 4.320 0.002 0.000 0.276 324 K C 1.040 177.588 176.600 -0.087 0.000 1.022 324 K CA -0.340 55.841 56.287 -0.176 0.000 0.946 324 K CB 0.851 33.236 32.500 -0.192 0.000 1.000 324 K HN 0.521 nan 8.250 nan 0.000 0.468 325 I N 1.909 122.396 120.570 -0.140 0.000 2.623 325 I HA -0.292 3.879 4.170 0.002 0.000 0.261 325 I C 1.095 177.230 176.117 0.029 0.000 1.204 325 I CA 1.106 62.438 61.300 0.053 0.000 1.444 325 I CB -0.320 37.739 38.000 0.098 0.000 1.094 325 I HN 0.612 nan 8.210 nan 0.000 0.451 326 E N 0.896 121.081 120.200 -0.026 0.000 2.112 326 E HA -0.135 4.216 4.350 0.002 0.000 0.190 326 E C 2.206 178.819 176.600 0.023 0.000 0.979 326 E CA 0.770 57.168 56.400 -0.002 0.000 0.814 326 E CB -0.148 29.538 29.700 -0.024 0.000 0.762 326 E HN 0.506 nan 8.360 nan 0.000 0.460 327 Q N 0.182 119.998 119.800 0.027 0.000 2.050 327 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 327 Q C 2.238 178.271 176.000 0.055 0.000 0.980 327 Q CA 1.189 57.019 55.803 0.045 0.000 0.840 327 Q CB -0.190 28.583 28.738 0.060 0.000 0.898 327 Q HN 0.315 nan 8.270 nan 0.000 0.424 328 I N 0.737 121.348 120.570 0.069 0.000 2.127 328 I HA -0.355 3.816 4.170 0.002 0.000 0.241 328 I C 2.743 178.898 176.117 0.063 0.000 1.075 328 I CA 1.492 62.837 61.300 0.076 0.000 1.334 328 I CB -0.475 37.589 38.000 0.106 0.000 1.040 328 I HN 0.347 nan 8.210 nan 0.000 0.405 329 Q N 0.859 120.696 119.800 0.062 0.000 2.077 329 Q HA -0.299 4.042 4.340 0.002 0.000 0.206 329 Q C 1.839 177.875 176.000 0.060 0.000 0.989 329 Q CA 2.269 58.108 55.803 0.061 0.000 0.853 329 Q CB -0.062 28.707 28.738 0.053 0.000 0.907 329 Q HN 0.402 nan 8.270 nan 0.000 0.418 330 D N 0.149 120.580 120.400 0.051 0.000 2.103 330 D HA -0.178 4.463 4.640 0.002 0.000 0.190 330 D C 1.682 178.014 176.300 0.052 0.000 0.997 330 D CA 1.256 55.284 54.000 0.047 0.000 0.833 330 D CB -0.379 40.446 40.800 0.041 0.000 0.961 330 D HN 0.293 nan 8.370 nan 0.000 0.447 331 N N -0.014 118.718 118.700 0.053 0.000 2.036 331 N HA -0.164 4.578 4.740 0.002 0.000 0.195 331 N C 2.171 177.721 175.510 0.067 0.000 1.037 331 N CA 0.735 53.817 53.050 0.052 0.000 0.855 331 N CB -0.368 38.148 38.487 0.048 0.000 1.033 331 N HN 0.222 nan 8.380 nan 0.000 0.423 332 L N 1.497 122.765 121.223 0.075 0.000 1.990 332 L HA -0.224 4.117 4.340 0.002 0.000 0.213 332 L C 2.553 179.511 176.870 0.148 0.000 1.072 332 L CA 1.431 56.340 54.840 0.115 0.000 0.755 332 L CB -0.361 41.764 42.059 0.111 0.000 0.889 332 L HN 0.197 nan 8.230 nan 0.000 0.432 333 K N -0.155 120.310 120.400 0.107 0.000 2.160 333 K HA -0.250 4.071 4.320 0.002 0.000 0.206 333 K C 2.109 178.750 176.600 0.068 0.000 1.047 333 K CA 1.540 57.878 56.287 0.084 0.000 0.930 333 K CB 0.075 32.611 32.500 0.060 0.000 0.720 333 K HN 0.220 nan 8.250 nan 0.000 0.450 334 K N -0.036 120.405 120.400 0.068 0.000 2.067 334 K HA -0.011 4.310 4.320 0.002 0.000 0.203 334 K C 1.872 178.512 176.600 0.067 0.000 1.048 334 K CA 0.799 57.118 56.287 0.054 0.000 0.954 334 K CB 0.063 32.590 32.500 0.045 0.000 0.737 334 K HN 0.071 nan 8.250 nan 0.000 0.444 335 L N -0.585 120.698 121.223 0.101 0.000 2.456 335 L HA -0.060 4.281 4.340 0.002 0.000 0.224 335 L C 1.353 178.342 176.870 0.198 0.000 1.148 335 L CA 1.137 56.057 54.840 0.133 0.000 0.825 335 L CB 0.130 42.268 42.059 0.133 0.000 0.937 335 L HN 0.530 nan 8.230 nan 0.000 0.450 336 G N -1.936 106.961 108.800 0.163 0.000 2.485 336 G HA2 -0.186 3.776 3.960 0.002 0.000 0.181 336 G HA3 -0.186 3.776 3.960 0.002 0.000 0.181 336 G C -0.051 174.703 174.900 -0.244 0.000 0.999 336 G CA -0.750 44.333 45.100 -0.029 0.000 0.721 336 G HN 0.066 nan 8.290 nan 0.000 0.486 337 F N 2.406 122.356 119.950 -0.000 0.000 2.325 337 F HA 0.535 5.064 4.527 0.002 0.000 0.369 337 F C -0.137 175.686 175.800 0.039 0.000 1.095 337 F CA -1.814 56.194 58.000 0.013 0.000 1.082 337 F CB 1.616 40.589 39.000 -0.045 0.000 1.289 337 F HN -0.027 nan 8.300 nan 0.000 0.462 338 D N 3.873 124.345 120.400 0.121 0.000 2.435 338 D HA 0.116 4.757 4.640 0.002 0.000 0.230 338 D C 0.144 176.518 176.300 0.123 0.000 1.215 338 D CA 0.199 54.256 54.000 0.095 0.000 0.947 338 D CB 0.360 41.188 40.800 0.045 0.000 1.048 338 D HN 0.397 nan 8.370 nan 0.000 0.512 339 E N 1.278 121.558 120.200 0.133 0.000 2.819 339 E HA 0.516 4.867 4.350 0.002 0.000 0.241 339 E C -0.603 176.033 176.600 0.059 0.000 0.987 339 E CA -1.050 55.422 56.400 0.121 0.000 1.024 339 E CB 1.103 30.890 29.700 0.145 0.000 1.448 339 E HN 0.173 nan 8.360 nan 0.000 0.484 340 V N 0.950 120.889 119.914 0.041 0.000 3.049 340 V HA 0.201 4.322 4.120 0.002 0.000 0.309 340 V C 1.167 177.283 176.094 0.037 0.000 1.148 340 V CA -0.602 61.700 62.300 0.004 0.000 0.990 340 V CB 1.796 33.560 31.823 -0.099 0.000 1.039 340 V HN 0.788 nan 8.190 nan 0.000 0.430 341 I N 2.313 122.915 120.570 0.054 0.000 2.143 341 I HA -0.199 3.972 4.170 0.002 0.000 0.245 341 I C 2.153 178.329 176.117 0.098 0.000 1.068 341 I CA 2.389 63.739 61.300 0.082 0.000 1.326 341 I CB 0.140 38.195 38.000 0.091 0.000 1.028 341 I HN 0.904 nan 8.210 nan 0.000 0.412 342 E N 0.742 121.014 120.200 0.121 0.000 2.070 342 E HA -0.264 4.087 4.350 0.002 0.000 0.197 342 E C 2.159 178.836 176.600 0.127 0.000 1.004 342 E CA 2.359 58.857 56.400 0.164 0.000 0.805 342 E CB -1.004 28.824 29.700 0.213 0.000 0.744 342 E HN 0.756 nan 8.360 nan 0.000 0.451 343 T N -0.133 114.472 114.554 0.085 0.000 2.668 343 T HA -0.074 4.277 4.350 0.002 0.000 0.262 343 T C 2.285 177.023 174.700 0.063 0.000 1.045 343 T CA 1.149 63.295 62.100 0.077 0.000 1.152 343 T CB -0.726 68.189 68.868 0.078 0.000 0.864 343 T HN 0.091 nan 8.240 nan 0.000 0.419 344 I N 1.839 122.442 120.570 0.055 0.000 2.236 344 I HA -0.216 3.955 4.170 0.002 0.000 0.249 344 I C 2.842 178.946 176.117 -0.021 0.000 1.102 344 I CA 1.889 63.203 61.300 0.025 0.000 1.365 344 I CB -0.544 37.480 38.000 0.041 0.000 1.051 344 I HN 0.422 nan 8.210 nan 0.000 0.420 345 E N 0.435 120.640 120.200 0.008 0.000 2.072 345 E HA -0.193 4.158 4.350 0.002 0.000 0.190 345 E C 1.962 178.533 176.600 -0.049 0.000 0.982 345 E CA 0.903 57.282 56.400 -0.035 0.000 0.803 345 E CB -0.310 29.426 29.700 0.059 0.000 0.755 345 E HN 0.509 nan 8.360 nan 0.000 0.453 346 N N 1.236 119.945 118.700 0.015 0.000 2.104 346 N HA -0.200 4.541 4.740 0.002 0.000 0.190 346 N C 1.154 176.662 175.510 -0.004 0.000 1.024 346 N CA 1.425 54.489 53.050 0.023 0.000 0.853 346 N CB 0.044 38.580 38.487 0.082 0.000 1.008 346 N HN 0.055 nan 8.380 nan 0.000 0.424 347 D N 1.015 121.422 120.400 0.011 0.000 2.117 347 D HA -0.070 4.571 4.640 0.002 0.000 0.197 347 D C 2.004 178.278 176.300 -0.044 0.000 0.987 347 D CA 0.682 54.705 54.000 0.038 0.000 0.829 347 D CB -0.298 40.526 40.800 0.041 0.000 0.961 347 D HN 0.434 nan 8.370 nan 0.000 0.460 348 I N 0.394 120.885 120.570 -0.132 0.000 2.567 348 I HA -0.208 3.963 4.170 0.002 0.000 0.257 348 I C 2.128 178.119 176.117 -0.210 0.000 1.184 348 I CA 0.663 61.830 61.300 -0.222 0.000 1.451 348 I CB -0.078 37.655 38.000 -0.445 0.000 1.089 348 I HN -0.112 nan 8.210 nan 0.000 0.441 349 K N 1.616 121.912 120.400 -0.172 0.000 2.103 349 K HA -0.035 4.287 4.320 0.002 0.000 0.204 349 K C 1.972 178.418 176.600 -0.256 0.000 1.052 349 K CA 1.379 57.565 56.287 -0.168 0.000 0.945 349 K CB -0.760 31.670 32.500 -0.117 0.000 0.722 349 K HN 0.270 nan 8.250 nan 0.000 0.443 350 G N 0.622 109.232 108.800 -0.315 0.000 2.414 350 G HA2 -0.185 3.776 3.960 0.002 0.000 0.215 350 G HA3 -0.185 3.776 3.960 0.002 0.000 0.215 350 G C 1.518 175.970 174.900 -0.746 0.000 1.188 350 G CA 0.819 45.495 45.100 -0.707 0.000 0.783 350 G HN 0.267 nan 8.290 nan 0.000 0.537 351 L N 0.332 121.297 121.223 -0.430 0.000 2.043 351 L HA -0.137 4.204 4.340 0.002 0.000 0.212 351 L C 2.878 179.572 176.870 -0.293 0.000 1.075 351 L CA 0.931 55.597 54.840 -0.289 0.000 0.752 351 L CB -0.405 41.572 42.059 -0.137 0.000 0.891 351 L HN 0.218 nan 8.230 nan 0.000 0.432 352 I N -0.374 120.042 120.570 -0.256 0.000 2.226 352 I HA -0.273 3.898 4.170 0.002 0.000 0.245 352 I C 2.147 178.115 176.117 -0.248 0.000 1.100 352 I CA 1.084 62.260 61.300 -0.207 0.000 1.374 352 I CB -0.430 37.488 38.000 -0.137 0.000 1.057 352 I HN 0.341 nan 8.210 nan 0.000 0.413 353 N N 0.323 118.841 118.700 -0.303 0.000 2.244 353 N HA -0.151 4.590 4.740 0.002 0.000 0.183 353 N C 1.914 177.249 175.510 -0.292 0.000 1.016 353 N CA 1.830 54.700 53.050 -0.299 0.000 0.866 353 N CB -0.420 37.848 38.487 -0.365 0.000 0.980 353 N HN 0.377 nan 8.380 nan 0.000 0.430 354 T N -2.204 112.137 114.554 -0.355 0.000 3.160 354 T HA 0.195 4.546 4.350 0.002 0.000 0.257 354 T C 1.080 175.590 174.700 -0.317 0.000 1.147 354 T CA 0.984 62.948 62.100 -0.227 0.000 1.064 354 T CB -0.140 68.650 68.868 -0.130 0.000 0.949 354 T HN 0.316 nan 8.240 nan 0.000 0.526 355 G N 0.742 109.324 108.800 -0.364 0.000 2.154 355 G HA2 -0.110 3.851 3.960 0.002 0.000 0.186 355 G HA3 -0.110 3.851 3.960 0.002 0.000 0.186 355 G C -0.122 174.395 174.900 -0.638 0.000 1.000 355 G CA -0.176 44.629 45.100 -0.492 0.000 0.664 355 G HN 0.617 nan 8.290 nan 0.000 0.513 356 I N 0.906 121.188 120.570 -0.481 0.000 2.396 356 I HA 0.481 4.652 4.170 0.002 0.000 0.292 356 I C 0.069 175.968 176.117 -0.362 0.000 0.999 356 I CA -0.999 60.065 61.300 -0.392 0.000 1.310 356 I CB 0.780 38.647 38.000 -0.223 0.000 1.404 356 I HN -0.051 nan 8.210 nan 0.000 0.496 357 F N 6.783 126.702 119.950 -0.052 0.000 2.405 357 F HA 0.392 4.920 4.527 0.002 0.000 0.358 357 F C 0.316 176.109 175.800 -0.011 0.000 1.151 357 F CA -0.219 57.763 58.000 -0.031 0.000 1.161 357 F CB 0.005 38.994 39.000 -0.017 0.000 1.245 357 F HN 0.155 nan 8.300 nan 0.000 0.545 358 I N 3.941 124.601 120.570 0.150 0.000 2.382 358 I HA 0.248 4.419 4.170 0.002 0.000 0.286 358 I C -0.115 176.085 176.117 0.138 0.000 1.002 358 I CA -0.828 60.539 61.300 0.112 0.000 1.135 358 I CB 1.250 39.271 38.000 0.034 0.000 1.288 358 I HN 0.375 nan 8.210 nan 0.000 0.448 359 E N 6.823 127.110 120.200 0.145 0.000 2.343 359 E HA 0.526 4.877 4.350 0.002 0.000 0.269 359 E C -0.531 176.179 176.600 0.184 0.000 1.047 359 E CA -0.349 56.132 56.400 0.134 0.000 0.874 359 E CB 2.377 32.130 29.700 0.087 0.000 1.033 359 E HN 0.458 nan 8.360 nan 0.000 0.409 360 I N 1.942 122.605 120.570 0.155 0.000 2.498 360 I HA 0.278 4.449 4.170 0.002 0.000 0.290 360 I C -0.522 175.636 176.117 0.068 0.000 1.032 360 I CA -0.925 60.463 61.300 0.147 0.000 1.073 360 I CB 1.509 39.635 38.000 0.210 0.000 1.251 360 I HN 0.080 nan 8.210 nan 0.000 0.426 361 K N 4.141 124.569 120.400 0.046 0.000 2.616 361 K HA 0.581 4.902 4.320 0.002 0.000 0.241 361 K C 0.396 177.065 176.600 0.115 0.000 0.961 361 K CA 0.003 56.325 56.287 0.058 0.000 0.942 361 K CB 1.494 34.013 32.500 0.031 0.000 1.153 361 K HN 0.813 nan 8.250 nan 0.000 0.452 362 G N 2.609 111.444 108.800 0.060 0.000 2.793 362 G HA2 -0.371 3.590 3.960 0.002 0.000 0.334 362 G HA3 -0.371 3.590 3.960 0.002 0.000 0.334 362 G C 0.498 175.342 174.900 -0.092 0.000 1.186 362 G CA 0.207 45.334 45.100 0.045 0.000 0.960 362 G HN 0.492 nan 8.290 nan 0.000 0.562 363 R N 0.416 120.804 120.500 -0.188 0.000 2.577 363 R HA 0.384 4.725 4.340 0.002 0.000 0.344 363 R C -0.586 175.133 176.300 -0.968 0.000 1.037 363 R CA 0.053 55.796 56.100 -0.594 0.000 1.102 363 R CB 0.019 29.960 30.300 -0.597 0.000 1.313 363 R HN 0.328 nan 8.270 nan 0.000 0.561 364 F N -0.009 119.684 119.950 -0.429 0.000 2.507 364 F HA 0.439 4.967 4.527 0.002 0.000 0.325 364 F C -0.171 175.380 175.800 -0.414 0.000 1.116 364 F CA -1.379 56.410 58.000 -0.351 0.000 0.930 364 F CB 1.030 39.939 39.000 -0.153 0.000 1.146 364 F HN -0.159 nan 8.300 nan 0.000 0.447 365 Y N 1.128 121.522 120.300 0.157 0.000 2.429 365 Y HA 0.586 5.137 4.550 0.002 0.000 0.342 365 Y C -0.482 175.474 175.900 0.093 0.000 1.004 365 Y CA -1.272 56.887 58.100 0.098 0.000 1.075 365 Y CB 2.045 40.539 38.460 0.056 0.000 1.214 365 Y HN 0.560 nan 8.280 nan 0.000 0.455 366 Q N 2.359 122.302 119.800 0.238 0.000 2.309 366 Q HA 0.421 4.762 4.340 0.002 0.000 0.254 366 Q C -1.859 174.218 176.000 0.128 0.000 0.938 366 Q CA -1.072 54.823 55.803 0.153 0.000 0.789 366 Q CB 1.841 30.643 28.738 0.107 0.000 1.313 366 Q HN 0.692 nan 8.270 nan 0.000 0.438 367 L N 3.124 124.415 121.223 0.114 0.000 2.562 367 L HA 0.139 4.480 4.340 0.002 0.000 0.271 367 L C -0.386 176.547 176.870 0.105 0.000 1.167 367 L CA 0.924 55.828 54.840 0.107 0.000 0.917 367 L CB 0.219 42.334 42.059 0.094 0.000 1.187 367 L HN 0.677 nan 8.230 nan 0.000 0.482 368 K N 3.939 124.410 120.400 0.119 0.000 3.095 368 K HA 0.267 4.588 4.320 0.002 0.000 0.220 368 K C -0.799 175.880 176.600 0.132 0.000 1.216 368 K CA -0.233 56.108 56.287 0.091 0.000 1.167 368 K CB 0.047 32.573 32.500 0.043 0.000 1.199 368 K HN 0.636 nan 8.250 nan 0.000 0.458 369 D N -0.321 120.175 120.400 0.161 0.000 2.596 369 D HA 0.146 4.787 4.640 0.002 0.000 0.234 369 D C -1.414 175.006 176.300 0.200 0.000 1.181 369 D CA -0.442 53.681 54.000 0.205 0.000 0.856 369 D CB 1.397 42.333 40.800 0.227 0.000 1.498 369 D HN 0.184 nan 8.370 nan 0.000 0.446 370 H N 2.436 121.553 119.070 0.077 0.000 2.638 370 H HA 0.464 5.021 4.556 0.002 0.000 0.303 370 H C -0.612 174.742 175.328 0.044 0.000 1.034 370 H CA -0.637 55.443 56.048 0.053 0.000 1.225 370 H CB 0.493 30.280 29.762 0.042 0.000 1.394 370 H HN 0.373 nan 8.280 nan 0.000 0.477 371 I N 3.253 123.757 120.570 -0.110 0.000 2.493 371 I HA 0.385 4.556 4.170 0.002 0.000 0.298 371 I C -0.932 175.075 176.117 -0.184 0.000 0.998 371 I CA -1.055 60.147 61.300 -0.163 0.000 1.137 371 I CB 2.012 39.996 38.000 -0.027 0.000 1.310 371 I HN 0.415 nan 8.210 nan 0.000 0.445 372 L N 4.846 125.964 121.223 -0.175 0.000 2.417 372 L HA 0.223 4.564 4.340 0.002 0.000 0.268 372 L C 0.684 177.619 176.870 0.107 0.000 1.158 372 L CA -0.540 54.261 54.840 -0.065 0.000 0.819 372 L CB 0.351 42.378 42.059 -0.053 0.000 1.112 372 L HN 0.626 nan 8.230 nan 0.000 0.458 373 Q N 2.462 122.301 119.800 0.065 0.000 2.349 373 Q HA 0.167 4.508 4.340 0.002 0.000 0.287 373 Q C -0.642 175.411 176.000 0.088 0.000 1.044 373 Q CA 0.625 56.421 55.803 -0.012 0.000 0.918 373 Q CB 0.664 29.368 28.738 -0.058 0.000 1.242 373 Q HN 0.430 nan 8.270 nan 0.000 0.405 374 F N -1.642 118.323 119.950 0.025 0.000 2.675 374 F HA 0.695 5.223 4.527 0.002 0.000 0.324 374 F C -0.434 175.402 175.800 0.061 0.000 1.106 374 F CA -1.640 56.396 58.000 0.059 0.000 0.970 374 F CB 0.481 39.525 39.000 0.074 0.000 1.385 374 F HN 0.179 nan 8.300 nan 0.000 0.489 375 V N 0.288 120.377 119.914 0.292 0.000 2.481 375 V HA 0.624 4.745 4.120 0.002 0.000 0.286 375 V C -0.535 175.652 176.094 0.155 0.000 1.042 375 V CA -0.763 61.614 62.300 0.128 0.000 0.928 375 V CB 1.316 33.188 31.823 0.082 0.000 0.986 375 V HN 0.774 nan 8.190 nan 0.000 0.462 376 I N 5.444 125.996 120.570 -0.029 0.000 2.371 376 I HA 0.402 4.573 4.170 0.002 0.000 0.282 376 I C -2.243 173.636 176.117 -0.398 0.000 1.031 376 I CA -1.876 59.322 61.300 -0.171 0.000 1.180 376 I CB 1.631 39.601 38.000 -0.051 0.000 1.336 376 I HN 0.495 nan 8.210 nan 0.000 0.467 377 P HA -0.058 nan 4.420 nan 0.000 0.266 377 P C -0.042 177.010 177.300 -0.413 0.000 1.186 377 P CA 0.244 62.995 63.100 -0.582 0.000 0.767 377 P CB 0.229 31.434 31.700 -0.824 0.000 0.820 378 N N -0.610 117.957 118.700 -0.222 0.000 2.707 378 N HA -0.253 4.488 4.740 0.002 0.000 0.253 378 N C 0.280 175.731 175.510 -0.098 0.000 0.998 378 N CA 0.344 53.319 53.050 -0.126 0.000 0.751 378 N CB -0.503 37.932 38.487 -0.087 0.000 0.920 378 N HN 0.484 nan 8.380 nan 0.000 0.539 379 R N -0.083 120.355 120.500 -0.102 0.000 2.707 379 R HA 0.245 4.586 4.340 0.002 0.000 0.270 379 R C 1.507 177.790 176.300 -0.028 0.000 1.083 379 R CA 1.204 57.268 56.100 -0.059 0.000 1.182 379 R CB 0.337 30.597 30.300 -0.067 0.000 1.084 379 R HN 0.309 nan 8.270 nan 0.000 0.528 380 G N 0.323 109.120 108.800 -0.005 0.000 2.320 380 G HA2 -0.295 3.666 3.960 0.002 0.000 0.242 380 G HA3 -0.295 3.666 3.960 0.002 0.000 0.242 380 G C 0.410 175.312 174.900 0.003 0.000 1.033 380 G CA 0.351 45.450 45.100 -0.002 0.000 0.620 380 G HN 0.469 nan 8.290 nan 0.000 0.517 381 V N 2.710 122.626 119.914 0.004 0.000 3.542 381 V HA 0.110 4.231 4.120 0.002 0.000 0.296 381 V C 2.664 178.772 176.094 0.023 0.000 1.364 381 V CA 1.933 64.237 62.300 0.006 0.000 1.118 381 V CB -0.288 31.537 31.823 0.004 0.000 0.972 381 V HN 0.788 nan 8.190 nan 0.000 0.430 382 T N -0.222 114.364 114.554 0.054 0.000 2.597 382 T HA -0.327 4.024 4.350 0.002 0.000 0.267 382 T C 1.716 176.414 174.700 -0.004 0.000 1.053 382 T CA 1.715 63.899 62.100 0.141 0.000 1.165 382 T CB -0.503 68.519 68.868 0.256 0.000 0.863 382 T HN 0.485 nan 8.240 nan 0.000 0.427 383 K N 1.373 121.744 120.400 -0.049 0.000 2.442 383 K HA -0.124 4.197 4.320 0.002 0.000 0.200 383 K C 2.433 178.938 176.600 -0.157 0.000 1.045 383 K CA 1.322 57.514 56.287 -0.158 0.000 0.937 383 K CB -0.215 32.243 32.500 -0.071 0.000 0.757 383 K HN 0.613 nan 8.250 nan 0.000 0.474 384 Q N 0.238 119.987 119.800 -0.085 0.000 2.384 384 Q HA 0.121 4.462 4.340 0.002 0.000 0.207 384 Q C 0.032 176.019 176.000 -0.022 0.000 0.904 384 Q CA -0.103 55.672 55.803 -0.047 0.000 0.933 384 Q CB 0.292 29.023 28.738 -0.013 0.000 1.077 384 Q HN 0.274 nan 8.270 nan 0.000 0.522 385 L N 1.536 122.746 121.223 -0.023 0.000 2.477 385 L HA 0.055 4.396 4.340 0.002 0.000 0.272 385 L C -0.017 176.955 176.870 0.170 0.000 1.157 385 L CA -0.117 54.790 54.840 0.111 0.000 0.889 385 L CB 0.547 42.734 42.059 0.214 0.000 1.158 385 L HN -0.058 nan 8.230 nan 0.000 0.473 386 V N 5.277 125.290 119.914 0.166 0.000 2.743 386 V HA 0.246 4.367 4.120 0.002 0.000 0.301 386 V C 0.126 176.185 176.094 -0.058 0.000 1.057 386 V CA -0.607 61.737 62.300 0.073 0.000 1.006 386 V CB 1.790 33.620 31.823 0.011 0.000 1.024 386 V HN 0.746 nan 8.190 nan 0.000 0.473 387 K N 3.828 124.054 120.400 -0.291 0.000 2.234 387 K HA 0.451 4.772 4.320 0.002 0.000 0.277 387 K C 0.263 176.666 176.600 -0.327 0.000 1.038 387 K CA -0.314 55.559 56.287 -0.691 0.000 0.888 387 K CB 0.973 33.122 32.500 -0.585 0.000 1.091 387 K HN 0.938 nan 8.250 nan 0.000 0.467 388 S N 2.120 117.649 115.700 -0.286 0.000 2.580 388 S HA -0.043 4.428 4.470 0.002 0.000 0.266 388 S C 1.132 175.660 174.600 -0.119 0.000 1.354 388 S CA -0.273 57.838 58.200 -0.149 0.000 1.008 388 S CB 1.275 64.409 63.200 -0.109 0.000 0.898 388 S HN 0.857 nan 8.310 nan 0.000 0.555 389 E N -0.374 119.779 120.200 -0.078 0.000 2.110 389 E HA -0.124 4.228 4.350 0.002 0.000 0.193 389 E C 1.754 178.319 176.600 -0.058 0.000 0.988 389 E CA 0.641 57.006 56.400 -0.060 0.000 0.804 389 E CB -0.079 29.597 29.700 -0.041 0.000 0.745 389 E HN 0.645 nan 8.360 nan 0.000 0.458 390 L N 1.304 122.492 121.223 -0.059 0.000 2.027 390 L HA -0.150 4.191 4.340 0.002 0.000 0.206 390 L C 2.004 178.839 176.870 -0.059 0.000 1.074 390 L CA 1.777 56.586 54.840 -0.052 0.000 0.745 390 L CB -0.754 41.276 42.059 -0.048 0.000 0.898 390 L HN 0.179 nan 8.230 nan 0.000 0.433 391 E N 0.055 120.206 120.200 -0.080 0.000 2.153 391 E HA -0.209 4.142 4.350 0.002 0.000 0.194 391 E C 1.965 178.519 176.600 -0.077 0.000 0.988 391 E CA 0.901 57.250 56.400 -0.084 0.000 0.811 391 E CB 0.004 29.620 29.700 -0.140 0.000 0.746 391 E HN 0.617 nan 8.360 nan 0.000 0.466 392 E N 0.787 120.934 120.200 -0.087 0.000 2.028 392 E HA -0.198 4.153 4.350 0.002 0.000 0.191 392 E C 2.094 178.667 176.600 -0.045 0.000 0.988 392 E CA 1.234 57.594 56.400 -0.066 0.000 0.799 392 E CB -0.094 29.567 29.700 -0.065 0.000 0.755 392 E HN 0.015 nan 8.360 nan 0.000 0.447 393 K N 1.891 122.266 120.400 -0.041 0.000 2.044 393 K HA -0.232 4.089 4.320 0.002 0.000 0.210 393 K C 1.854 178.436 176.600 -0.030 0.000 1.049 393 K CA 1.820 58.089 56.287 -0.029 0.000 0.927 393 K CB -0.001 32.482 32.500 -0.029 0.000 0.713 393 K HN -0.089 nan 8.250 nan 0.000 0.443 394 K N 0.164 120.542 120.400 -0.037 0.000 2.020 394 K HA -0.141 4.180 4.320 0.002 0.000 0.212 394 K C 2.285 178.859 176.600 -0.042 0.000 1.050 394 K CA 2.006 58.269 56.287 -0.039 0.000 0.929 394 K CB -0.298 32.183 32.500 -0.031 0.000 0.714 394 K HN 0.114 nan 8.250 nan 0.000 0.443 395 S N 0.928 116.608 115.700 -0.033 0.000 2.359 395 S HA -0.257 4.214 4.470 0.002 0.000 0.223 395 S C 1.946 176.532 174.600 -0.024 0.000 1.039 395 S CA 1.671 59.850 58.200 -0.034 0.000 1.042 395 S CB -0.338 62.835 63.200 -0.046 0.000 0.915 395 S HN 0.425 nan 8.310 nan 0.000 0.439 396 E N 1.080 121.271 120.200 -0.015 0.000 2.048 396 E HA -0.239 4.112 4.350 0.002 0.000 0.202 396 E C 2.047 178.676 176.600 0.048 0.000 1.021 396 E CA 1.491 57.909 56.400 0.029 0.000 0.825 396 E CB -0.326 29.384 29.700 0.017 0.000 0.756 396 E HN 0.434 nan 8.360 nan 0.000 0.454 397 L N 0.174 121.395 121.223 -0.002 0.000 1.989 397 L HA -0.211 4.130 4.340 0.002 0.000 0.211 397 L C 2.980 179.794 176.870 -0.093 0.000 1.071 397 L CA 1.659 56.483 54.840 -0.027 0.000 0.749 397 L CB -0.443 41.589 42.059 -0.044 0.000 0.890 397 L HN 0.159 nan 8.230 nan 0.000 0.431 398 R N -1.421 118.973 120.500 -0.177 0.000 2.170 398 R HA -0.228 4.113 4.340 0.002 0.000 0.242 398 R C 2.231 178.484 176.300 -0.078 0.000 1.145 398 R CA 1.317 57.165 56.100 -0.420 0.000 0.984 398 R CB -0.367 29.797 30.300 -0.227 0.000 0.869 398 R HN 0.394 nan 8.270 nan 0.000 0.455 399 H N 0.686 119.718 119.070 -0.063 0.000 2.294 399 H HA 0.043 4.600 4.556 0.002 0.000 0.306 399 H C 1.716 177.061 175.328 0.029 0.000 1.065 399 H CA 1.458 57.515 56.048 0.015 0.000 1.343 399 H CB 0.218 29.989 29.762 0.015 0.000 1.396 399 H HN -0.011 nan 8.280 nan 0.000 0.506 400 K N 0.112 120.562 120.400 0.084 0.000 2.097 400 K HA -0.015 4.306 4.320 0.002 0.000 0.206 400 K C 0.262 176.893 176.600 0.052 0.000 1.049 400 K CA 0.467 56.775 56.287 0.034 0.000 0.933 400 K CB 0.091 32.622 32.500 0.052 0.000 0.717 400 K HN 0.179 nan 8.250 nan 0.000 0.442 401 L N 2.860 124.120 121.223 0.061 0.000 2.536 401 L HA 0.020 4.361 4.340 0.002 0.000 0.282 401 L C 1.098 178.086 176.870 0.197 0.000 1.147 401 L CA 0.340 55.254 54.840 0.123 0.000 0.936 401 L CB 0.184 42.306 42.059 0.105 0.000 1.279 401 L HN 0.156 nan 8.230 nan 0.000 0.461 402 K N 2.460 122.942 120.400 0.137 0.000 2.099 402 K HA -0.041 4.280 4.320 0.002 0.000 0.203 402 K C 1.643 178.220 176.600 -0.039 0.000 1.047 402 K CA 1.251 57.553 56.287 0.026 0.000 0.963 402 K CB -0.057 32.388 32.500 -0.092 0.000 0.759 402 K HN 0.400 nan 8.250 nan 0.000 0.451 403 Y N 1.413 121.749 120.300 0.060 0.000 2.314 403 Y HA -0.015 4.536 4.550 0.001 0.000 0.294 403 Y C 1.088 177.041 175.900 0.090 0.000 1.119 403 Y CA 0.045 58.172 58.100 0.045 0.000 1.179 403 Y CB 0.122 38.583 38.460 0.002 0.000 1.025 403 Y HN -0.324 nan 8.280 nan 0.000 0.541 404 V N 3.428 123.522 119.914 0.299 0.000 2.470 404 V HA 0.092 4.213 4.120 0.002 0.000 0.276 404 V C -2.147 174.181 176.094 0.390 0.000 1.040 404 V CA -2.021 60.484 62.300 0.342 0.000 1.008 404 V CB 0.446 32.487 31.823 0.363 0.000 0.990 404 V HN -0.001 nan 8.190 nan 0.000 0.477 405 P HA 0.052 nan 4.420 nan 0.000 0.264 405 P C 0.745 178.227 177.300 0.303 0.000 1.193 405 P CA 0.218 63.458 63.100 0.232 0.000 0.763 405 P CB 0.223 31.956 31.700 0.054 0.000 0.810 406 H N 2.028 121.129 119.070 0.051 0.000 2.518 406 H HA -0.177 4.381 4.556 0.002 0.000 0.289 406 H C 1.784 177.105 175.328 -0.012 0.000 1.051 406 H CA 0.825 56.897 56.048 0.041 0.000 1.280 406 H CB 0.231 30.008 29.762 0.026 0.000 1.380 406 H HN 0.630 nan 8.280 nan 0.000 0.566 407 E N 1.100 121.303 120.200 0.006 0.000 2.097 407 E HA -0.252 4.099 4.350 0.002 0.000 0.196 407 E C 1.020 177.563 176.600 -0.095 0.000 1.000 407 E CA 1.307 57.633 56.400 -0.123 0.000 0.804 407 E CB -0.647 28.876 29.700 -0.295 0.000 0.740 407 E HN 0.513 nan 8.360 nan 0.000 0.454 408 Y N 0.800 121.137 120.300 0.061 0.000 2.736 408 Y HA -0.016 4.535 4.550 0.002 0.000 0.298 408 Y C 1.775 177.616 175.900 -0.097 0.000 1.156 408 Y CA 0.455 58.544 58.100 -0.019 0.000 1.384 408 Y CB -0.432 38.053 38.460 0.041 0.000 0.976 408 Y HN 0.111 nan 8.280 nan 0.000 0.556 409 I N 0.192 120.800 120.570 0.064 0.000 3.428 409 I HA -0.150 4.021 4.170 0.002 0.000 0.286 409 I C 2.226 178.331 176.117 -0.020 0.000 1.287 409 I CA 0.624 61.922 61.300 -0.004 0.000 1.396 409 I CB -0.329 37.656 38.000 -0.024 0.000 1.062 409 I HN 0.309 nan 8.210 nan 0.000 0.471 410 E N 1.839 122.034 120.200 -0.008 0.000 2.204 410 E HA -0.200 4.151 4.350 0.002 0.000 0.195 410 E C 2.043 178.619 176.600 -0.041 0.000 0.990 410 E CA 1.018 57.407 56.400 -0.019 0.000 0.821 410 E CB -0.300 29.392 29.700 -0.013 0.000 0.750 410 E HN 0.529 nan 8.360 nan 0.000 0.477 411 L N 0.713 121.902 121.223 -0.057 0.000 2.127 411 L HA -0.175 4.166 4.340 0.002 0.000 0.211 411 L C 2.588 179.402 176.870 -0.093 0.000 1.089 411 L CA 0.673 55.456 54.840 -0.096 0.000 0.757 411 L CB -0.529 41.428 42.059 -0.170 0.000 0.899 411 L HN 0.250 nan 8.230 nan 0.000 0.434 412 I N 0.041 120.562 120.570 -0.082 0.000 2.264 412 I HA -0.265 3.907 4.170 0.002 0.000 0.248 412 I C 2.434 178.511 176.117 -0.066 0.000 1.111 412 I CA 1.605 62.863 61.300 -0.071 0.000 1.382 412 I CB -0.837 37.129 38.000 -0.057 0.000 1.060 412 I HN 0.415 nan 8.210 nan 0.000 0.418 413 E N 0.659 120.824 120.200 -0.059 0.000 2.030 413 E HA -0.059 4.292 4.350 0.002 0.000 0.189 413 E C 2.389 178.948 176.600 -0.068 0.000 0.974 413 E CA 0.641 57.007 56.400 -0.057 0.000 0.807 413 E CB -0.020 29.652 29.700 -0.045 0.000 0.771 413 E HN 0.357 nan 8.360 nan 0.000 0.451 414 I N 1.816 122.343 120.570 -0.070 0.000 2.143 414 I HA -0.331 3.841 4.170 0.002 0.000 0.245 414 I C 2.601 178.664 176.117 -0.090 0.000 1.068 414 I CA 1.337 62.589 61.300 -0.082 0.000 1.326 414 I CB -0.566 37.386 38.000 -0.081 0.000 1.028 414 I HN 0.070 nan 8.210 nan 0.000 0.412 415 A N 0.630 123.395 122.820 -0.092 0.000 2.076 415 A HA -0.172 4.149 4.320 0.002 0.000 0.220 415 A C 2.275 179.800 177.584 -0.099 0.000 1.160 415 A CA 1.418 53.394 52.037 -0.102 0.000 0.653 415 A CB -0.524 18.411 19.000 -0.109 0.000 0.801 415 A HN 0.442 nan 8.150 nan 0.000 0.455 416 R N -0.911 119.538 120.500 -0.085 0.000 2.312 416 R HA 0.091 4.432 4.340 0.002 0.000 0.205 416 R C 0.135 176.386 176.300 -0.082 0.000 0.904 416 R CA -0.040 56.015 56.100 -0.075 0.000 1.052 416 R CB 0.071 30.333 30.300 -0.064 0.000 1.014 416 R HN 0.314 nan 8.270 nan 0.000 0.503 417 N N 0.897 119.542 118.700 -0.092 0.000 2.439 417 N HA -0.010 4.731 4.740 0.002 0.000 0.249 417 N C 0.665 176.104 175.510 -0.118 0.000 1.003 417 N CA -0.040 52.948 53.050 -0.103 0.000 0.942 417 N CB 1.435 39.861 38.487 -0.102 0.000 1.115 417 N HN 0.043 nan 8.380 nan 0.000 0.505 418 S N 1.293 116.910 115.700 -0.138 0.000 2.442 418 S HA -0.164 4.307 4.470 0.002 0.000 0.236 418 S C 1.553 176.072 174.600 -0.135 0.000 1.007 418 S CA 1.536 59.641 58.200 -0.160 0.000 0.965 418 S CB -0.575 62.500 63.200 -0.209 0.000 0.773 418 S HN 0.658 nan 8.310 nan 0.000 0.504 419 T N -1.352 113.124 114.554 -0.130 0.000 3.129 419 T HA 0.184 4.536 4.350 0.002 0.000 0.251 419 T C 1.120 175.740 174.700 -0.132 0.000 1.117 419 T CA 0.009 62.032 62.100 -0.129 0.000 1.034 419 T CB -0.291 68.496 68.868 -0.134 0.000 0.968 419 T HN 0.510 nan 8.240 nan 0.000 0.526 420 Q N 0.390 120.114 119.800 -0.126 0.000 2.186 420 Q HA 0.181 4.522 4.340 0.002 0.000 0.241 420 Q C 0.356 176.284 176.000 -0.121 0.000 0.849 420 Q CA -0.348 55.377 55.803 -0.129 0.000 1.053 420 Q CB 0.485 29.150 28.738 -0.122 0.000 1.146 420 Q HN 0.347 nan 8.270 nan 0.000 0.475 421 D N 1.725 122.059 120.400 -0.109 0.000 2.103 421 D HA -0.216 4.425 4.640 0.002 0.000 0.190 421 D C 1.763 178.006 176.300 -0.096 0.000 0.997 421 D CA 1.394 55.343 54.000 -0.085 0.000 0.833 421 D CB 0.186 40.948 40.800 -0.063 0.000 0.961 421 D HN 0.166 nan 8.370 nan 0.000 0.447 422 R N 0.890 121.310 120.500 -0.134 0.000 2.171 422 R HA -0.170 4.172 4.340 0.002 0.000 0.232 422 R C 2.334 178.513 176.300 -0.203 0.000 1.116 422 R CA 1.748 57.735 56.100 -0.189 0.000 0.901 422 R CB -1.289 28.826 30.300 -0.307 0.000 0.850 422 R HN 0.307 nan 8.270 nan 0.000 0.431 423 I N -0.206 120.231 120.570 -0.221 0.000 2.264 423 I HA -0.217 3.954 4.170 0.002 0.000 0.248 423 I C 1.935 177.961 176.117 -0.151 0.000 1.111 423 I CA 0.946 62.125 61.300 -0.202 0.000 1.382 423 I CB -0.146 37.748 38.000 -0.176 0.000 1.060 423 I HN 0.390 nan 8.210 nan 0.000 0.418 424 L N 0.941 122.093 121.223 -0.118 0.000 2.042 424 L HA -0.253 4.088 4.340 0.002 0.000 0.210 424 L C 2.246 179.073 176.870 -0.072 0.000 1.076 424 L CA 1.882 56.667 54.840 -0.090 0.000 0.749 424 L CB -0.831 41.179 42.059 -0.082 0.000 0.893 424 L HN 0.271 nan 8.230 nan 0.000 0.432 425 E N -1.116 119.050 120.200 -0.057 0.000 2.130 425 E HA -0.278 4.073 4.350 0.002 0.000 0.196 425 E C 2.119 178.672 176.600 -0.079 0.000 0.998 425 E CA 1.838 58.247 56.400 0.016 0.000 0.806 425 E CB -0.216 29.563 29.700 0.132 0.000 0.738 425 E HN 0.570 nan 8.360 nan 0.000 0.459 426 M N 0.146 119.583 119.600 -0.270 0.000 2.193 426 M HA -0.079 4.402 4.480 0.002 0.000 0.265 426 M C 2.126 178.348 176.300 -0.129 0.000 1.071 426 M CA 0.909 55.998 55.300 -0.352 0.000 1.140 426 M CB -0.041 32.327 32.600 -0.387 0.000 1.369 426 M HN -0.126 nan 8.290 nan 0.000 0.423 427 K N 0.408 120.760 120.400 -0.081 0.000 2.057 427 K HA -0.043 4.279 4.320 0.002 0.000 0.206 427 K C 2.000 178.606 176.600 0.010 0.000 1.050 427 K CA 1.135 57.420 56.287 -0.004 0.000 0.935 427 K CB -0.652 31.838 32.500 -0.017 0.000 0.715 427 K HN 0.209 nan 8.250 nan 0.000 0.439 428 V N 1.521 121.412 119.914 -0.039 0.000 2.379 428 V HA -0.213 3.908 4.120 0.002 0.000 0.245 428 V C 2.405 178.489 176.094 -0.018 0.000 1.044 428 V CA 1.281 63.526 62.300 -0.090 0.000 1.036 428 V CB -0.346 31.410 31.823 -0.112 0.000 0.664 428 V HN 0.226 nan 8.190 nan 0.000 0.453 429 M N -0.291 119.367 119.600 0.097 0.000 2.117 429 M HA -0.173 4.308 4.480 0.002 0.000 0.262 429 M C 2.166 178.569 176.300 0.172 0.000 1.065 429 M CA 1.740 57.165 55.300 0.209 0.000 1.114 429 M CB -1.291 31.425 32.600 0.194 0.000 1.361 429 M HN 0.523 nan 8.290 nan 0.000 0.408 430 E N -0.011 120.256 120.200 0.112 0.000 2.070 430 E HA -0.253 4.098 4.350 0.002 0.000 0.197 430 E C 1.985 178.663 176.600 0.129 0.000 1.004 430 E CA 1.500 57.973 56.400 0.122 0.000 0.805 430 E CB -0.244 29.535 29.700 0.132 0.000 0.744 430 E HN 0.333 nan 8.360 nan 0.000 0.451 431 F N 0.110 119.992 119.950 -0.113 0.000 2.095 431 F HA -0.183 4.345 4.527 0.002 0.000 0.298 431 F C 1.807 177.596 175.800 -0.018 0.000 1.104 431 F CA 1.389 59.235 58.000 -0.256 0.000 1.232 431 F CB -0.362 38.407 39.000 -0.385 0.000 0.987 431 F HN 0.073 nan 8.300 nan 0.000 0.475 432 F N -0.022 120.009 119.950 0.135 0.000 2.126 432 F HA -0.265 4.263 4.527 0.002 0.000 0.299 432 F C 2.380 178.261 175.800 0.135 0.000 1.096 432 F CA 1.471 59.536 58.000 0.109 0.000 1.255 432 F CB -0.971 38.054 39.000 0.043 0.000 0.997 432 F HN 0.005 nan 8.300 nan 0.000 0.479 433 M N -0.427 119.328 119.600 0.258 0.000 2.073 433 M HA -0.169 4.313 4.480 0.002 0.000 0.259 433 M C 2.116 178.442 176.300 0.042 0.000 1.079 433 M CA 1.598 56.979 55.300 0.134 0.000 1.131 433 M CB -0.664 31.991 32.600 0.092 0.000 1.316 433 M HN -0.078 nan 8.290 nan 0.000 0.415 434 K N -0.178 120.229 120.400 0.012 0.000 2.209 434 K HA -0.069 4.252 4.320 0.002 0.000 0.204 434 K C 1.797 178.334 176.600 -0.105 0.000 1.048 434 K CA 0.943 57.220 56.287 -0.016 0.000 0.940 434 K CB 0.058 32.591 32.500 0.055 0.000 0.729 434 K HN 0.182 nan 8.250 nan 0.000 0.451 435 V N -0.849 118.913 119.914 -0.252 0.000 2.735 435 V HA -0.083 4.038 4.120 0.002 0.000 0.234 435 V C 1.548 177.461 176.094 -0.303 0.000 1.121 435 V CA 0.674 62.736 62.300 -0.396 0.000 1.160 435 V CB -0.465 30.805 31.823 -0.922 0.000 0.908 435 V HN 0.070 nan 8.190 nan 0.000 0.495 436 Y N 1.584 121.673 120.300 -0.352 0.000 2.333 436 Y HA 0.117 4.668 4.550 0.002 0.000 0.290 436 Y C 2.092 177.816 175.900 -0.294 0.000 1.144 436 Y CA 1.586 59.541 58.100 -0.242 0.000 1.228 436 Y CB -0.366 38.109 38.460 0.026 0.000 0.985 436 Y HN 0.456 nan 8.280 nan 0.000 0.542 437 G N -2.350 106.427 108.800 -0.038 0.000 2.175 437 G HA2 -0.307 3.654 3.960 0.002 0.000 0.244 437 G HA3 -0.307 3.654 3.960 0.002 0.000 0.244 437 G C -0.020 174.820 174.900 -0.100 0.000 0.982 437 G CA -0.172 44.867 45.100 -0.102 0.000 0.641 437 G HN 0.270 nan 8.290 nan 0.000 0.527 438 Y N 1.368 121.642 120.300 -0.044 0.000 2.652 438 Y HA 0.420 4.971 4.550 0.002 0.000 0.344 438 Y C 1.702 177.459 175.900 -0.238 0.000 1.254 438 Y CA 0.207 58.213 58.100 -0.158 0.000 1.480 438 Y CB 0.423 38.783 38.460 -0.166 0.000 1.345 438 Y HN 0.154 nan 8.280 nan 0.000 0.617 439 R N 0.728 121.061 120.500 -0.279 0.000 2.607 439 R HA 0.736 5.077 4.340 0.002 0.000 0.261 439 R C 0.201 176.139 176.300 -0.604 0.000 1.051 439 R CA -0.084 55.686 56.100 -0.550 0.000 1.110 439 R CB 1.265 30.992 30.300 -0.954 0.000 1.158 439 R HN 0.933 nan 8.270 nan 0.000 0.543 440 G N 0.243 108.831 108.800 -0.353 0.000 2.356 440 G HA2 0.116 4.077 3.960 0.002 0.000 0.266 440 G HA3 0.116 4.077 3.960 0.002 0.000 0.266 440 G C -1.600 173.324 174.900 0.039 0.000 1.312 440 G CA -0.753 44.331 45.100 -0.027 0.000 0.922 440 G HN 0.377 nan 8.290 nan 0.000 0.480 441 K N -0.602 119.818 120.400 0.034 0.000 2.597 441 K HA 0.343 4.664 4.320 0.002 0.000 0.282 441 K C -1.361 175.264 176.600 0.041 0.000 0.975 441 K CA -0.923 55.385 56.287 0.035 0.000 0.867 441 K CB 2.250 34.754 32.500 0.006 0.000 1.465 441 K HN 0.755 nan 8.250 nan 0.000 0.417 442 H N 3.482 122.545 119.070 -0.012 0.000 2.502 442 H HA 0.429 4.986 4.556 0.002 0.000 0.327 442 H C -1.312 173.991 175.328 -0.042 0.000 1.099 442 H CA -0.250 55.788 56.048 -0.017 0.000 1.323 442 H CB 0.691 30.456 29.762 0.004 0.000 1.450 442 H HN 0.364 nan 8.280 nan 0.000 0.502 443 L N 5.601 126.408 121.223 -0.692 0.000 2.518 443 L HA 0.346 4.687 4.340 0.002 0.000 0.262 443 L C 0.536 177.019 176.870 -0.645 0.000 0.982 443 L CA -0.669 53.826 54.840 -0.576 0.000 0.873 443 L CB 1.754 43.580 42.059 -0.388 0.000 1.198 443 L HN 0.704 nan 8.230 nan 0.000 0.427 444 G N 0.641 109.068 108.800 -0.622 0.000 2.535 444 G HA2 0.862 4.823 3.960 0.002 0.000 0.303 444 G HA3 0.862 4.823 3.960 0.002 0.000 0.303 444 G C -0.036 174.762 174.900 -0.171 0.000 1.237 444 G CA -0.056 44.878 45.100 -0.277 0.000 0.986 444 G HN 0.879 nan 8.290 nan 0.000 0.494 445 G N -1.696 107.055 108.800 -0.081 0.000 2.334 445 G HA2 0.357 4.318 3.960 0.002 0.000 0.315 445 G HA3 0.357 4.318 3.960 0.002 0.000 0.315 445 G C 0.478 175.365 174.900 -0.022 0.000 1.284 445 G CA 0.688 45.760 45.100 -0.047 0.000 0.985 445 G HN 1.587 nan 8.290 nan 0.000 0.504 446 S N -1.183 114.524 115.700 0.012 0.000 2.539 446 S HA 0.335 4.806 4.470 0.002 0.000 0.221 446 S C 1.175 175.836 174.600 0.102 0.000 0.987 446 S CA 0.116 58.350 58.200 0.057 0.000 0.929 446 S CB 0.508 63.735 63.200 0.045 0.000 0.832 446 S HN 0.519 nan 8.310 nan 0.000 0.492 447 R N 0.958 121.501 120.500 0.071 0.000 2.590 447 R HA 0.443 4.784 4.340 0.002 0.000 0.410 447 R C -0.767 175.554 176.300 0.036 0.000 1.010 447 R CA 0.093 56.272 56.100 0.131 0.000 1.155 447 R CB 0.471 30.816 30.300 0.076 0.000 1.455 447 R HN 0.344 nan 8.270 nan 0.000 0.567 448 K N 0.792 121.029 120.400 -0.272 0.000 2.527 448 K HA 0.403 4.724 4.320 0.002 0.000 0.260 448 K C -2.836 173.032 176.600 -1.220 0.000 0.937 448 K CA -1.719 54.030 56.287 -0.897 0.000 0.826 448 K CB 3.318 35.481 32.500 -0.561 0.000 1.359 448 K HN -0.172 nan 8.250 nan 0.000 0.434 449 P HA 0.076 nan 4.420 nan 0.000 0.276 449 P C -0.372 176.555 177.300 -0.622 0.000 1.244 449 P CA -0.163 62.230 63.100 -1.180 0.000 0.801 449 P CB 0.714 31.742 31.700 -1.121 0.000 1.006 450 D N -0.126 120.066 120.400 -0.346 0.000 2.228 450 D HA -0.037 4.604 4.640 0.002 0.000 0.203 450 D C 1.183 177.382 176.300 -0.168 0.000 0.988 450 D CA 1.618 55.502 54.000 -0.193 0.000 0.864 450 D CB -0.218 40.562 40.800 -0.035 0.000 0.928 450 D HN 0.630 nan 8.370 nan 0.000 0.469 451 G N -1.360 107.334 108.800 -0.176 0.000 2.632 451 G HA2 0.572 4.533 3.960 0.002 0.000 0.292 451 G HA3 0.572 4.533 3.960 0.002 0.000 0.292 451 G C -1.883 172.966 174.900 -0.084 0.000 1.465 451 G CA -0.135 44.908 45.100 -0.096 0.000 0.824 451 G HN 0.165 nan 8.290 nan 0.000 0.509 452 A N 0.697 123.481 122.820 -0.060 0.000 2.330 452 A HA 0.851 5.172 4.320 0.002 0.000 0.313 452 A C -0.779 176.798 177.584 -0.011 0.000 1.124 452 A CA -0.523 51.479 52.037 -0.058 0.000 0.774 452 A CB 0.893 19.738 19.000 -0.259 0.000 1.198 452 A HN 0.708 nan 8.150 nan 0.000 0.465 453 I N 2.414 123.033 120.570 0.081 0.000 2.608 453 I HA 0.646 4.818 4.170 0.002 0.000 0.295 453 I C -1.358 174.911 176.117 0.254 0.000 1.049 453 I CA -0.867 60.425 61.300 -0.014 0.000 1.063 453 I CB 2.303 40.048 38.000 -0.425 0.000 1.248 453 I HN 0.810 nan 8.210 nan 0.000 0.424 454 Y N 2.045 122.347 120.300 0.005 0.000 2.480 454 Y HA 0.506 5.057 4.550 0.002 0.000 0.329 454 Y C -1.054 174.839 175.900 -0.011 0.000 1.127 454 Y CA -0.995 57.112 58.100 0.012 0.000 1.037 454 Y CB 0.591 39.162 38.460 0.184 0.000 1.320 454 Y HN 0.326 nan 8.280 nan 0.000 0.446 455 T N 2.910 117.431 114.554 -0.056 0.000 2.904 455 T HA 0.565 4.916 4.350 0.002 0.000 0.290 455 T C -0.752 173.958 174.700 0.017 0.000 1.018 455 T CA -0.449 61.581 62.100 -0.115 0.000 1.075 455 T CB 1.258 69.961 68.868 -0.274 0.000 0.986 455 T HN 0.620 nan 8.240 nan 0.000 0.523 456 V N 1.965 121.874 119.914 -0.010 0.000 2.791 456 V HA 0.576 4.697 4.120 0.002 0.000 0.258 456 V C 0.630 176.726 176.094 0.004 0.000 0.875 456 V CA 0.020 62.343 62.300 0.039 0.000 0.922 456 V CB 0.637 32.507 31.823 0.078 0.000 1.034 456 V HN 1.179 nan 8.190 nan 0.000 0.492 457 G N 1.501 110.304 108.800 0.005 0.000 4.040 457 G HA2 -0.047 3.914 3.960 0.002 0.000 0.192 457 G HA3 -0.047 3.914 3.960 0.002 0.000 0.192 457 G C 0.449 175.354 174.900 0.008 0.000 0.963 457 G CA 0.408 45.507 45.100 -0.002 0.000 0.886 457 G HN 0.477 nan 8.290 nan 0.000 0.333 458 S N 2.086 117.797 115.700 0.017 0.000 2.563 458 S HA 0.283 4.754 4.470 0.002 0.000 0.269 458 S C -1.317 173.313 174.600 0.050 0.000 1.364 458 S CA 0.415 58.643 58.200 0.047 0.000 1.010 458 S CB 1.284 64.550 63.200 0.110 0.000 0.877 458 S HN 0.220 nan 8.310 nan 0.000 0.549 459 P HA 0.210 nan 4.420 nan 0.000 0.236 459 P C 0.466 177.795 177.300 0.049 0.000 1.177 459 P CA 0.413 63.535 63.100 0.038 0.000 0.773 459 P CB 0.193 31.910 31.700 0.028 0.000 0.878 460 I N -1.046 119.574 120.570 0.083 0.000 3.936 460 I HA 0.158 4.329 4.170 0.002 0.000 0.330 460 I C -0.572 175.651 176.117 0.177 0.000 1.509 460 I CA -0.644 60.717 61.300 0.102 0.000 1.126 460 I CB -0.516 37.534 38.000 0.084 0.000 1.115 460 I HN -0.288 nan 8.210 nan 0.000 0.424 461 D N 2.310 122.795 120.400 0.143 0.000 5.561 461 D HA -0.212 4.429 4.640 0.002 0.000 0.166 461 D C -0.478 175.887 176.300 0.107 0.000 1.127 461 D CA 1.401 55.463 54.000 0.104 0.000 0.720 461 D CB -0.141 40.684 40.800 0.041 0.000 1.322 461 D HN 0.421 nan 8.370 nan 0.000 0.745 462 Y N 0.236 120.507 120.300 -0.049 0.000 2.698 462 Y HA 0.813 5.364 4.550 0.002 0.000 0.332 462 Y C 0.307 176.089 175.900 -0.196 0.000 1.119 462 Y CA -1.335 56.647 58.100 -0.197 0.000 1.109 462 Y CB 0.904 39.289 38.460 -0.126 0.000 1.308 462 Y HN 0.220 nan 8.280 nan 0.000 0.499 463 G N -0.274 108.327 108.800 -0.331 0.000 2.605 463 G HA2 0.662 4.623 3.960 0.002 0.000 0.296 463 G HA3 0.662 4.623 3.960 0.002 0.000 0.296 463 G C -2.147 172.822 174.900 0.114 0.000 1.304 463 G CA -1.190 43.811 45.100 -0.164 0.000 0.941 463 G HN 0.702 nan 8.290 nan 0.000 0.475 464 V N 0.437 120.512 119.914 0.269 0.000 2.888 464 V HA 0.441 4.562 4.120 0.002 0.000 0.309 464 V C -0.663 175.580 176.094 0.249 0.000 1.114 464 V CA -0.582 61.787 62.300 0.114 0.000 0.940 464 V CB 2.095 33.816 31.823 -0.170 0.000 1.021 464 V HN 0.688 nan 8.190 nan 0.000 0.426 465 I N 3.799 124.480 120.570 0.185 0.000 2.312 465 I HA 0.465 4.636 4.170 0.002 0.000 0.290 465 I C -0.564 175.546 176.117 -0.011 0.000 1.008 465 I CA -0.668 60.726 61.300 0.157 0.000 1.226 465 I CB 1.629 39.754 38.000 0.208 0.000 1.371 465 I HN 0.303 nan 8.210 nan 0.000 0.468 466 V N 4.843 124.727 119.914 -0.049 0.000 2.483 466 V HA 0.452 4.573 4.120 0.002 0.000 0.295 466 V C -0.642 175.414 176.094 -0.063 0.000 1.035 466 V CA -0.557 61.720 62.300 -0.039 0.000 0.896 466 V CB 1.823 33.677 31.823 0.051 0.000 0.986 466 V HN 0.565 nan 8.190 nan 0.000 0.447 467 D N 1.767 122.153 120.400 -0.024 0.000 2.696 467 D HA 0.543 5.184 4.640 0.002 0.000 0.251 467 D C -0.146 176.257 176.300 0.173 0.000 1.188 467 D CA -0.106 53.927 54.000 0.055 0.000 0.876 467 D CB 2.157 43.014 40.800 0.095 0.000 1.334 467 D HN 0.801 nan 8.370 nan 0.000 0.540 468 T N -0.118 114.512 114.554 0.127 0.000 2.859 468 T HA 0.657 5.008 4.350 0.002 0.000 0.281 468 T C -0.253 174.476 174.700 0.047 0.000 1.005 468 T CA -0.798 61.362 62.100 0.100 0.000 1.025 468 T CB 1.888 70.789 68.868 0.055 0.000 0.977 468 T HN 0.008 nan 8.240 nan 0.000 0.458 469 K N 1.801 122.177 120.400 -0.040 0.000 2.637 469 K HA 0.555 4.876 4.320 0.002 0.000 0.248 469 K C -1.034 175.441 176.600 -0.209 0.000 0.971 469 K CA -0.515 55.675 56.287 -0.161 0.000 0.858 469 K CB 1.742 34.000 32.500 -0.403 0.000 1.170 469 K HN 0.936 nan 8.250 nan 0.000 0.443 470 A N 4.587 127.338 122.820 -0.116 0.000 2.347 470 A HA 0.449 4.770 4.320 0.002 0.000 0.287 470 A C -1.324 176.230 177.584 -0.051 0.000 1.199 470 A CA -0.074 51.902 52.037 -0.102 0.000 0.851 470 A CB -0.069 18.873 19.000 -0.096 0.000 1.118 470 A HN 0.626 nan 8.150 nan 0.000 0.525 471 Y N 1.752 121.910 120.300 -0.236 0.000 2.433 471 Y HA 0.365 4.916 4.550 0.002 0.000 0.337 471 Y C 0.326 176.156 175.900 -0.116 0.000 1.026 471 Y CA -0.482 57.513 58.100 -0.174 0.000 1.037 471 Y CB 2.103 40.423 38.460 -0.232 0.000 1.245 471 Y HN 0.742 nan 8.280 nan 0.000 0.443 472 S N 2.980 118.626 115.700 -0.089 0.000 2.498 472 S HA 0.384 4.856 4.470 0.002 0.000 0.281 472 S C 0.813 175.442 174.600 0.049 0.000 1.265 472 S CA -0.072 58.099 58.200 -0.048 0.000 1.071 472 S CB 0.543 63.677 63.200 -0.110 0.000 0.894 472 S HN 1.510 nan 8.310 nan 0.000 0.491 473 G N 2.244 111.062 108.800 0.029 0.000 2.334 473 G HA2 0.322 4.284 3.960 0.002 0.000 0.279 473 G HA3 0.322 4.284 3.960 0.002 0.000 0.279 473 G C 0.661 175.611 174.900 0.084 0.000 0.918 473 G CA 0.246 45.369 45.100 0.039 0.000 1.314 473 G HN 2.196 nan 8.290 nan 0.000 0.463 474 G N -0.870 107.981 108.800 0.086 0.000 2.428 474 G HA2 0.504 4.466 3.960 0.002 0.000 0.681 474 G HA3 0.504 4.466 3.960 0.002 0.000 0.681 474 G C -1.061 173.920 174.900 0.134 0.000 1.340 474 G CA -0.058 45.093 45.100 0.086 0.000 0.915 474 G HN 1.952 nan 8.290 nan 0.000 0.645 475 Y N 1.471 121.669 120.300 -0.170 0.000 2.246 475 Y HA 0.439 4.990 4.550 0.002 0.000 0.315 475 Y C -0.951 174.899 175.900 -0.083 0.000 1.251 475 Y CA -1.153 56.752 58.100 -0.326 0.000 1.212 475 Y CB 1.086 39.222 38.460 -0.540 0.000 1.277 475 Y HN 0.911 nan 8.280 nan 0.000 0.398 476 N N 6.073 124.487 118.700 -0.478 0.000 2.501 476 N HA 0.203 4.944 4.740 0.002 0.000 0.245 476 N C -0.816 174.345 175.510 -0.583 0.000 0.974 476 N CA -0.662 52.226 53.050 -0.269 0.000 0.941 476 N CB 1.958 40.360 38.487 -0.141 0.000 1.122 476 N HN 0.671 nan 8.380 nan 0.000 0.507 477 L N 3.068 124.014 121.223 -0.462 0.000 2.919 477 L HA -0.008 4.333 4.340 0.002 0.000 0.289 477 L C -2.142 174.502 176.870 -0.377 0.000 1.050 477 L CA -0.435 54.101 54.840 -0.508 0.000 1.071 477 L CB -0.747 41.098 42.059 -0.356 0.000 1.499 477 L HN 0.492 nan 8.230 nan 0.000 0.443 478 P HA 0.023 nan 4.420 nan 0.000 0.267 478 P C 1.215 178.451 177.300 -0.107 0.000 1.200 478 P CA 0.080 63.069 63.100 -0.186 0.000 0.772 478 P CB 0.578 32.214 31.700 -0.106 0.000 0.855 479 I N 1.580 122.108 120.570 -0.070 0.000 2.226 479 I HA -0.211 3.960 4.170 0.002 0.000 0.245 479 I C 2.385 178.496 176.117 -0.009 0.000 1.100 479 I CA 1.965 63.240 61.300 -0.041 0.000 1.374 479 I CB -1.106 36.874 38.000 -0.033 0.000 1.057 479 I HN 0.516 nan 8.210 nan 0.000 0.413 480 G N 0.630 109.433 108.800 0.006 0.000 2.422 480 G HA2 -0.209 3.752 3.960 0.002 0.000 0.218 480 G HA3 -0.209 3.752 3.960 0.002 0.000 0.218 480 G C 1.595 176.530 174.900 0.058 0.000 1.146 480 G CA 0.472 45.590 45.100 0.029 0.000 0.769 480 G HN 0.321 nan 8.290 nan 0.000 0.547 481 Q N 0.776 120.622 119.800 0.076 0.000 2.096 481 Q HA 0.184 4.526 4.340 0.002 0.000 0.197 481 Q C 2.850 178.954 176.000 0.173 0.000 0.964 481 Q CA 1.209 57.099 55.803 0.145 0.000 0.838 481 Q CB -1.182 27.669 28.738 0.189 0.000 0.906 481 Q HN 0.396 nan 8.270 nan 0.000 0.444 482 A N 2.132 124.991 122.820 0.065 0.000 1.873 482 A HA -0.232 4.090 4.320 0.002 0.000 0.218 482 A C 1.806 179.472 177.584 0.136 0.000 1.193 482 A CA 2.016 54.093 52.037 0.067 0.000 0.629 482 A CB -0.670 18.300 19.000 -0.051 0.000 0.826 482 A HN 0.230 nan 8.150 nan 0.000 0.447 483 D N -0.592 119.845 120.400 0.063 0.000 2.218 483 D HA -0.099 4.542 4.640 0.002 0.000 0.204 483 D C 1.889 178.203 176.300 0.024 0.000 0.976 483 D CA 1.139 55.155 54.000 0.027 0.000 0.853 483 D CB -0.356 40.446 40.800 0.003 0.000 0.939 483 D HN 0.661 nan 8.370 nan 0.000 0.481 484 E N -0.100 120.142 120.200 0.071 0.000 2.070 484 E HA -0.197 4.154 4.350 0.002 0.000 0.197 484 E C 2.102 178.751 176.600 0.082 0.000 1.004 484 E CA 0.821 57.252 56.400 0.053 0.000 0.805 484 E CB -0.029 29.770 29.700 0.166 0.000 0.744 484 E HN 0.176 nan 8.360 nan 0.000 0.451 485 M N 0.595 120.317 119.600 0.204 0.000 2.080 485 M HA -0.249 4.232 4.480 0.002 0.000 0.260 485 M C 2.413 178.725 176.300 0.020 0.000 1.068 485 M CA 1.651 57.050 55.300 0.164 0.000 1.109 485 M CB -0.910 31.751 32.600 0.102 0.000 1.342 485 M HN 0.194 nan 8.290 nan 0.000 0.405 486 Q N 0.144 119.907 119.800 -0.062 0.000 2.062 486 Q HA -0.302 4.040 4.340 0.002 0.000 0.209 486 Q C 1.970 177.933 176.000 -0.061 0.000 0.996 486 Q CA 2.714 58.455 55.803 -0.103 0.000 0.859 486 Q CB -0.230 28.460 28.738 -0.080 0.000 0.920 486 Q HN 0.397 nan 8.270 nan 0.000 0.415 487 R N -0.297 120.145 120.500 -0.096 0.000 2.094 487 R HA -0.216 4.125 4.340 0.002 0.000 0.239 487 R C 1.938 178.196 176.300 -0.070 0.000 1.137 487 R CA 2.407 58.415 56.100 -0.153 0.000 0.943 487 R CB -1.250 28.863 30.300 -0.312 0.000 0.850 487 R HN 0.413 nan 8.270 nan 0.000 0.433 488 Y N 0.245 120.625 120.300 0.132 0.000 2.145 488 Y HA -0.109 4.443 4.550 0.002 0.000 0.286 488 Y C 2.451 178.564 175.900 0.355 0.000 1.145 488 Y CA 1.391 59.693 58.100 0.336 0.000 1.148 488 Y CB -0.766 37.748 38.460 0.090 0.000 0.981 488 Y HN -0.096 nan 8.280 nan 0.000 0.507 489 V N 0.312 120.391 119.914 0.275 0.000 2.282 489 V HA -0.337 3.784 4.120 0.002 0.000 0.249 489 V C 2.123 178.243 176.094 0.043 0.000 1.057 489 V CA 2.272 64.641 62.300 0.116 0.000 1.032 489 V CB -0.692 31.109 31.823 -0.037 0.000 0.645 489 V HN 0.430 nan 8.190 nan 0.000 0.447 490 E N -0.175 120.040 120.200 0.025 0.000 2.051 490 E HA -0.245 4.106 4.350 0.002 0.000 0.192 490 E C 2.292 178.863 176.600 -0.048 0.000 0.991 490 E CA 1.495 57.878 56.400 -0.028 0.000 0.799 490 E CB -0.211 29.469 29.700 -0.033 0.000 0.748 490 E HN 0.693 nan 8.360 nan 0.000 0.449 491 E N 0.683 120.920 120.200 0.062 0.000 2.118 491 E HA -0.207 4.144 4.350 0.002 0.000 0.195 491 E C 1.872 178.309 176.600 -0.272 0.000 0.992 491 E CA 0.699 57.122 56.400 0.039 0.000 0.804 491 E CB -0.266 29.722 29.700 0.481 0.000 0.741 491 E HN 0.277 nan 8.360 nan 0.000 0.458 492 N N 0.223 118.800 118.700 -0.205 0.000 2.443 492 N HA -0.186 4.555 4.740 0.002 0.000 0.184 492 N C 1.581 176.779 175.510 -0.520 0.000 1.037 492 N CA 0.556 53.320 53.050 -0.477 0.000 0.896 492 N CB 0.245 38.437 38.487 -0.491 0.000 0.959 492 N HN 0.280 nan 8.380 nan 0.000 0.442 493 Q N -0.613 118.959 119.800 -0.381 0.000 2.240 493 Q HA 0.008 4.349 4.340 0.002 0.000 0.194 493 Q C 0.814 176.597 176.000 -0.360 0.000 0.982 493 Q CA 0.655 56.273 55.803 -0.309 0.000 0.842 493 Q CB -0.195 28.427 28.738 -0.193 0.000 0.941 493 Q HN 0.049 nan 8.270 nan 0.000 0.516 494 T N 2.120 116.477 114.554 -0.328 0.000 3.474 494 T HA 0.109 4.460 4.350 0.002 0.000 0.270 494 T C 0.082 174.441 174.700 -0.568 0.000 1.079 494 T CA -0.215 61.688 62.100 -0.328 0.000 1.110 494 T CB -0.236 68.508 68.868 -0.207 0.000 1.087 494 T HN 0.104 nan 8.240 nan 0.000 0.784 495 R N 3.503 123.548 120.500 -0.758 0.000 4.160 495 R HA 0.098 4.439 4.340 0.002 0.000 0.216 495 R C 0.496 176.314 176.300 -0.803 0.000 2.009 495 R CA -0.325 54.948 56.100 -1.378 0.000 1.664 495 R CB -0.343 29.119 30.300 -1.395 0.000 1.216 495 R HN 0.445 nan 8.270 nan 0.000 0.648 496 N N 2.233 120.664 118.700 -0.449 0.000 2.475 496 N HA -0.043 4.698 4.740 0.002 0.000 0.267 496 N C 0.716 176.265 175.510 0.065 0.000 1.169 496 N CA 0.172 53.158 53.050 -0.106 0.000 0.947 496 N CB 1.081 39.558 38.487 -0.017 0.000 1.061 496 N HN 0.284 nan 8.380 nan 0.000 0.466 497 K N 2.114 122.570 120.400 0.093 0.000 2.525 497 K HA -0.015 4.306 4.320 0.002 0.000 0.192 497 K C 0.426 176.963 176.600 -0.105 0.000 1.029 497 K CA 1.163 57.505 56.287 0.092 0.000 1.029 497 K CB -0.042 32.430 32.500 -0.046 0.000 0.814 497 K HN 0.538 nan 8.250 nan 0.000 0.503 498 H N 0.217 119.351 119.070 0.106 0.000 2.539 498 H HA 0.330 4.887 4.556 0.002 0.000 0.269 498 H C -0.285 175.091 175.328 0.080 0.000 0.980 498 H CA -0.013 56.078 56.048 0.071 0.000 1.152 498 H CB 0.240 30.024 29.762 0.036 0.000 1.407 498 H HN 0.100 nan 8.280 nan 0.000 0.564 499 I N 0.043 120.721 120.570 0.179 0.000 2.498 499 I HA 0.095 4.266 4.170 0.002 0.000 0.290 499 I C -0.040 176.246 176.117 0.282 0.000 1.032 499 I CA -0.882 60.523 61.300 0.175 0.000 1.073 499 I CB 1.800 39.874 38.000 0.123 0.000 1.251 499 I HN 0.146 nan 8.210 nan 0.000 0.426 500 N N 5.668 124.512 118.700 0.241 0.000 2.678 500 N HA -0.131 4.610 4.740 0.002 0.000 0.268 500 N C -1.721 173.878 175.510 0.149 0.000 1.010 500 N CA -0.197 53.000 53.050 0.245 0.000 0.784 500 N CB 0.093 38.829 38.487 0.415 0.000 0.905 500 N HN 0.482 nan 8.380 nan 0.000 0.552 501 P HA -0.183 nan 4.420 nan 0.000 0.238 501 P C 0.311 177.564 177.300 -0.078 0.000 1.175 501 P CA 1.112 64.212 63.100 -0.000 0.000 0.757 501 P CB -0.098 31.590 31.700 -0.019 0.000 0.839 502 N N 0.039 118.679 118.700 -0.100 0.000 2.457 502 N HA -0.145 4.597 4.740 0.002 0.000 0.180 502 N C 0.303 175.631 175.510 -0.303 0.000 1.050 502 N CA 0.223 53.193 53.050 -0.133 0.000 0.906 502 N CB -1.064 37.388 38.487 -0.059 0.000 0.968 502 N HN 0.116 nan 8.380 nan 0.000 0.445 503 E N 0.000 119.821 120.200 -0.632 0.000 2.230 503 E HA -0.199 4.153 4.350 0.002 0.000 0.206 503 E C -0.033 175.848 176.600 -1.198 0.000 1.309 503 E CA 0.483 56.039 56.400 -1.407 0.000 0.697 503 E CB -1.665 27.631 29.700 -0.675 0.000 1.146 503 E HN 0.732 nan 8.360 nan 0.000 0.363 504 W N 0.029 120.732 121.300 -0.995 0.000 2.425 504 W HA -0.188 4.473 4.660 0.001 0.000 0.277 504 W C 1.438 177.705 176.519 -0.419 0.000 1.231 504 W CA 1.114 58.134 57.345 -0.542 0.000 1.248 504 W CB -1.382 27.876 29.460 -0.338 0.000 1.117 504 W HN 0.503 nan 8.180 nan 0.000 0.568 505 W N 2.244 123.031 121.300 -0.856 0.000 2.331 505 W HA -0.067 4.594 4.660 0.002 0.000 0.291 505 W C 1.742 178.148 176.519 -0.188 0.000 1.214 505 W CA 1.282 58.208 57.345 -0.699 0.000 1.228 505 W CB -1.601 27.367 29.460 -0.821 0.000 1.135 505 W HN -0.296 nan 8.180 nan 0.000 0.537 506 K N 1.445 121.687 120.400 -0.262 0.000 2.520 506 K HA -0.137 4.184 4.320 0.002 0.000 0.197 506 K C 1.825 178.385 176.600 -0.066 0.000 1.044 506 K CA 1.046 57.294 56.287 -0.065 0.000 0.938 506 K CB -0.431 31.965 32.500 -0.173 0.000 0.767 506 K HN 0.364 nan 8.250 nan 0.000 0.481 507 V N 0.327 120.172 119.914 -0.115 0.000 2.667 507 V HA -0.140 3.981 4.120 0.002 0.000 0.252 507 V C 0.395 176.337 176.094 -0.252 0.000 1.065 507 V CA 0.813 63.014 62.300 -0.163 0.000 1.083 507 V CB -0.190 31.500 31.823 -0.222 0.000 0.692 507 V HN 0.094 nan 8.190 nan 0.000 0.468 508 Y N 1.181 121.392 120.300 -0.148 0.000 2.301 508 Y HA 0.462 5.013 4.550 0.002 0.000 0.328 508 Y C -1.793 173.915 175.900 -0.319 0.000 1.242 508 Y CA -2.663 55.220 58.100 -0.361 0.000 1.323 508 Y CB -0.413 38.039 38.460 -0.014 0.000 1.266 508 Y HN 0.139 nan 8.280 nan 0.000 0.527 509 P HA 0.057 nan 4.420 nan 0.000 0.276 509 P C 0.433 177.728 177.300 -0.007 0.000 1.230 509 P CA 0.040 63.073 63.100 -0.111 0.000 0.776 509 P CB 1.011 32.652 31.700 -0.097 0.000 0.888 510 S N 1.259 116.967 115.700 0.014 0.000 2.389 510 S HA -0.241 4.230 4.470 0.002 0.000 0.231 510 S C 1.633 176.245 174.600 0.021 0.000 1.052 510 S CA 2.035 60.251 58.200 0.027 0.000 1.053 510 S CB -1.637 61.574 63.200 0.018 0.000 0.886 510 S HN 0.501 nan 8.310 nan 0.000 0.456 511 S N 1.334 117.038 115.700 0.007 0.000 2.493 511 S HA 0.049 4.520 4.470 0.002 0.000 0.243 511 S C 0.771 175.356 174.600 -0.024 0.000 0.991 511 S CA 0.627 58.825 58.200 -0.003 0.000 0.957 511 S CB -0.835 62.366 63.200 0.002 0.000 0.756 511 S HN 0.452 nan 8.310 nan 0.000 0.521 512 V N 1.469 121.357 119.914 -0.043 0.000 2.732 512 V HA 0.314 4.436 4.120 0.002 0.000 0.297 512 V C 0.955 176.976 176.094 -0.122 0.000 1.060 512 V CA -0.000 62.196 62.300 -0.172 0.000 1.038 512 V CB 1.325 32.932 31.823 -0.359 0.000 1.003 512 V HN 0.259 nan 8.190 nan 0.000 0.481 513 T N 0.391 114.807 114.554 -0.230 0.000 3.051 513 T HA 0.099 4.450 4.350 0.002 0.000 0.254 513 T C 0.518 175.159 174.700 -0.097 0.000 0.916 513 T CA -0.143 61.932 62.100 -0.040 0.000 0.894 513 T CB 0.303 69.159 68.868 -0.020 0.000 1.251 513 T HN 0.592 nan 8.240 nan 0.000 0.517 514 E N 1.665 121.689 120.200 -0.293 0.000 1.996 514 E HA 0.342 4.693 4.350 0.002 0.000 0.280 514 E C -1.520 174.855 176.600 -0.376 0.000 1.092 514 E CA -0.063 56.222 56.400 -0.193 0.000 0.862 514 E CB 0.056 29.698 29.700 -0.097 0.000 1.066 514 E HN 0.321 nan 8.360 nan 0.000 0.396 515 F N 3.190 123.100 119.950 -0.067 0.000 2.482 515 F HA 0.357 4.885 4.527 0.002 0.000 0.331 515 F C 0.675 176.410 175.800 -0.108 0.000 1.115 515 F CA -0.906 57.036 58.000 -0.097 0.000 0.955 515 F CB 1.299 40.209 39.000 -0.150 0.000 1.136 515 F HN -0.054 nan 8.300 nan 0.000 0.452 516 K N 3.074 123.455 120.400 -0.032 0.000 2.221 516 K HA 0.579 4.900 4.320 0.002 0.000 0.243 516 K C -0.989 175.492 176.600 -0.198 0.000 0.968 516 K CA -0.731 55.338 56.287 -0.363 0.000 0.846 516 K CB 2.227 34.009 32.500 -1.197 0.000 1.141 516 K HN 0.564 nan 8.250 nan 0.000 0.434 517 F N 0.239 120.017 119.950 -0.286 0.000 2.520 517 F HA 0.687 5.215 4.527 0.002 0.000 0.322 517 F C -0.846 174.834 175.800 -0.200 0.000 1.103 517 F CA -1.188 56.693 58.000 -0.200 0.000 0.926 517 F CB 1.340 40.270 39.000 -0.117 0.000 1.154 517 F HN 0.187 nan 8.300 nan 0.000 0.453 518 L N 4.666 125.826 121.223 -0.106 0.000 2.445 518 L HA 0.611 4.952 4.340 0.002 0.000 0.262 518 L C -2.301 174.481 176.870 -0.148 0.000 0.974 518 L CA -0.577 54.234 54.840 -0.047 0.000 0.822 518 L CB 2.246 44.404 42.059 0.165 0.000 1.339 518 L HN 0.797 nan 8.230 nan 0.000 0.409 519 F N 3.828 123.922 119.950 0.239 0.000 2.426 519 F HA 0.551 5.079 4.527 0.002 0.000 0.348 519 F C 0.225 176.253 175.800 0.380 0.000 1.124 519 F CA -0.733 57.443 58.000 0.294 0.000 1.008 519 F CB 2.000 41.181 39.000 0.302 0.000 1.139 519 F HN 0.076 nan 8.300 nan 0.000 0.452 520 V N 2.807 123.024 119.914 0.504 0.000 2.384 520 V HA 0.702 4.823 4.120 0.002 0.000 0.287 520 V C -0.249 175.987 176.094 0.236 0.000 1.020 520 V CA -0.223 62.311 62.300 0.389 0.000 0.850 520 V CB 1.407 33.367 31.823 0.228 0.000 0.987 520 V HN 0.858 nan 8.190 nan 0.000 0.436 521 S N 2.758 118.508 115.700 0.083 0.000 2.752 521 S HA 0.681 5.152 4.470 0.002 0.000 0.284 521 S C 1.041 175.452 174.600 -0.315 0.000 1.189 521 S CA 0.249 58.272 58.200 -0.295 0.000 0.835 521 S CB 1.361 64.108 63.200 -0.755 0.000 1.192 521 S HN 0.854 nan 8.310 nan 0.000 0.506 522 G N 0.081 108.683 108.800 -0.329 0.000 2.666 522 G HA2 0.291 4.252 3.960 0.002 0.000 0.215 522 G HA3 0.291 4.252 3.960 0.002 0.000 0.215 522 G C 0.682 175.443 174.900 -0.232 0.000 1.294 522 G CA 1.581 46.551 45.100 -0.216 0.000 0.811 522 G HN 1.502 nan 8.290 nan 0.000 0.594 523 H N -2.287 116.607 119.070 -0.294 0.000 2.895 523 H HA 0.773 5.330 4.556 0.002 0.000 0.373 523 H C -1.629 173.494 175.328 -0.343 0.000 1.174 523 H CA -1.086 54.834 56.048 -0.212 0.000 1.144 523 H CB 1.545 31.256 29.762 -0.085 0.000 1.793 523 H HN 0.187 nan 8.280 nan 0.000 0.551 524 F N 0.284 120.162 119.950 -0.121 0.000 2.556 524 F HA 0.757 5.285 4.527 0.002 0.000 0.327 524 F C 0.458 176.148 175.800 -0.182 0.000 1.059 524 F CA -0.014 57.878 58.000 -0.181 0.000 0.953 524 F CB 2.267 41.007 39.000 -0.433 0.000 1.227 524 F HN 1.023 nan 8.300 nan 0.000 0.478 525 K N -0.360 120.209 120.400 0.281 0.000 2.546 525 K HA 0.563 4.884 4.320 0.002 0.000 0.264 525 K C 0.521 177.374 176.600 0.421 0.000 0.937 525 K CA -0.597 55.912 56.287 0.370 0.000 0.833 525 K CB 0.890 33.485 32.500 0.158 0.000 1.378 525 K HN 1.330 nan 8.250 nan 0.000 0.432 526 G N 0.552 109.524 108.800 0.286 0.000 2.393 526 G HA2 -0.403 3.558 3.960 0.002 0.000 0.270 526 G HA3 -0.403 3.558 3.960 0.002 0.000 0.270 526 G C 0.913 175.712 174.900 -0.168 0.000 1.043 526 G CA 2.077 47.158 45.100 -0.032 0.000 0.672 526 G HN 0.862 nan 8.290 nan 0.000 0.582 527 N N -1.152 117.488 118.700 -0.100 0.000 2.460 527 N HA 0.075 4.816 4.740 0.002 0.000 0.193 527 N C 1.878 177.277 175.510 -0.185 0.000 1.080 527 N CA 0.492 53.453 53.050 -0.148 0.000 0.869 527 N CB 0.050 38.462 38.487 -0.125 0.000 1.201 527 N HN 0.556 nan 8.380 nan 0.000 0.457 528 Y N 1.966 122.194 120.300 -0.121 0.000 2.387 528 Y HA -0.205 4.346 4.550 0.002 0.000 0.280 528 Y C 2.074 177.903 175.900 -0.119 0.000 1.196 528 Y CA 1.066 59.059 58.100 -0.178 0.000 1.322 528 Y CB -0.453 37.855 38.460 -0.254 0.000 0.970 528 Y HN -0.076 nan 8.280 nan 0.000 0.564 529 K N 0.586 120.724 120.400 -0.436 0.000 2.225 529 K HA 0.322 4.643 4.320 0.002 0.000 0.204 529 K C 2.342 178.858 176.600 -0.140 0.000 1.047 529 K CA 1.048 57.178 56.287 -0.262 0.000 0.970 529 K CB -0.561 31.719 32.500 -0.366 0.000 0.939 529 K HN 0.163 nan 8.250 nan 0.000 0.472 530 A N 1.816 124.535 122.820 -0.168 0.000 1.870 530 A HA -0.279 4.042 4.320 0.002 0.000 0.219 530 A C 1.979 179.534 177.584 -0.048 0.000 1.224 530 A CA 2.326 54.302 52.037 -0.102 0.000 0.650 530 A CB -0.984 17.949 19.000 -0.111 0.000 0.836 530 A HN 0.583 nan 8.150 nan 0.000 0.454 531 Q N -0.869 118.903 119.800 -0.047 0.000 2.369 531 Q HA -0.012 4.329 4.340 0.002 0.000 0.206 531 Q C 1.847 177.892 176.000 0.075 0.000 0.963 531 Q CA 0.922 56.721 55.803 -0.007 0.000 0.894 531 Q CB -0.538 28.174 28.738 -0.043 0.000 0.965 531 Q HN 0.506 nan 8.270 nan 0.000 0.475 532 L N 2.324 123.606 121.223 0.098 0.000 1.993 532 L HA -0.133 4.208 4.340 0.002 0.000 0.206 532 L C 2.340 179.360 176.870 0.251 0.000 1.074 532 L CA 2.607 57.603 54.840 0.259 0.000 0.746 532 L CB -1.203 40.963 42.059 0.179 0.000 0.896 532 L HN 0.338 nan 8.230 nan 0.000 0.435 533 T N -2.045 112.584 114.554 0.124 0.000 2.685 533 T HA -0.323 4.028 4.350 0.002 0.000 0.268 533 T C 2.044 176.821 174.700 0.129 0.000 1.034 533 T CA 1.637 63.798 62.100 0.102 0.000 1.149 533 T CB -0.578 68.302 68.868 0.021 0.000 0.860 533 T HN 0.300 nan 8.240 nan 0.000 0.449 534 R N 0.344 120.903 120.500 0.098 0.000 2.113 534 R HA -0.077 4.264 4.340 0.002 0.000 0.231 534 R C 2.525 178.902 176.300 0.127 0.000 1.129 534 R CA 1.499 57.656 56.100 0.094 0.000 0.915 534 R CB -0.630 29.700 30.300 0.049 0.000 0.837 534 R HN 0.269 nan 8.270 nan 0.000 0.430 535 L N 1.752 123.044 121.223 0.116 0.000 2.021 535 L HA -0.287 4.054 4.340 0.002 0.000 0.215 535 L C 1.942 178.888 176.870 0.126 0.000 1.074 535 L CA 1.943 56.806 54.840 0.038 0.000 0.760 535 L CB -1.474 40.523 42.059 -0.103 0.000 0.889 535 L HN 0.406 nan 8.230 nan 0.000 0.433 536 N N -1.230 117.650 118.700 0.299 0.000 2.069 536 N HA -0.242 4.499 4.740 0.002 0.000 0.191 536 N C 1.830 177.460 175.510 0.201 0.000 1.031 536 N CA 1.353 54.587 53.050 0.306 0.000 0.852 536 N CB -0.586 38.070 38.487 0.282 0.000 1.018 536 N HN 0.552 nan 8.380 nan 0.000 0.423 537 H N 1.029 120.150 119.070 0.086 0.000 2.353 537 H HA -0.001 4.556 4.556 0.002 0.000 0.300 537 H C 2.161 177.509 175.328 0.033 0.000 1.090 537 H CA 1.143 57.220 56.048 0.049 0.000 1.327 537 H CB 0.160 29.943 29.762 0.035 0.000 1.383 537 H HN 0.126 nan 8.280 nan 0.000 0.508 538 I N 0.385 120.978 120.570 0.039 0.000 2.113 538 I HA -0.244 3.927 4.170 0.002 0.000 0.238 538 I C 2.657 178.743 176.117 -0.051 0.000 1.070 538 I CA 1.920 63.203 61.300 -0.028 0.000 1.332 538 I CB -0.403 37.602 38.000 0.009 0.000 1.044 538 I HN 0.340 nan 8.210 nan 0.000 0.402 539 T N -2.913 111.628 114.554 -0.021 0.000 3.081 539 T HA 0.088 4.439 4.350 0.002 0.000 0.255 539 T C 0.988 175.686 174.700 -0.004 0.000 1.113 539 T CA 0.597 62.683 62.100 -0.023 0.000 1.082 539 T CB -0.258 68.595 68.868 -0.025 0.000 0.939 539 T HN 0.391 nan 8.240 nan 0.000 0.506 540 N N -0.982 117.726 118.700 0.012 0.000 2.850 540 N HA -0.144 4.597 4.740 0.002 0.000 0.249 540 N C -1.113 174.440 175.510 0.072 0.000 1.060 540 N CA 0.712 53.775 53.050 0.023 0.000 0.825 540 N CB -1.955 36.524 38.487 -0.013 0.000 1.132 540 N HN 0.603 nan 8.380 nan 0.000 0.564 541 C N 1.581 120.960 119.300 0.131 0.000 2.281 541 C HA 0.475 4.937 4.460 0.002 0.000 0.323 541 C C -0.035 175.134 174.990 0.298 0.000 1.270 541 C CA -0.981 58.151 59.018 0.189 0.000 1.559 541 C CB -0.244 27.625 27.740 0.216 0.000 2.239 541 C HN 0.493 nan 8.230 nan 0.000 0.488 542 N N 2.034 120.817 118.700 0.139 0.000 2.514 542 N HA 0.600 5.341 4.740 0.002 0.000 0.277 542 N C 0.055 175.415 175.510 -0.249 0.000 1.126 542 N CA -0.237 52.842 53.050 0.049 0.000 0.978 542 N CB 0.879 39.390 38.487 0.041 0.000 1.106 542 N HN 0.761 nan 8.380 nan 0.000 0.461 543 G N -0.901 107.483 108.800 -0.694 0.000 3.105 543 G HA2 0.877 4.838 3.960 0.002 0.000 0.277 543 G HA3 0.877 4.838 3.960 0.002 0.000 0.277 543 G C -1.618 173.002 174.900 -0.466 0.000 1.375 543 G CA -0.595 43.752 45.100 -1.254 0.000 0.962 543 G HN 0.878 nan 8.290 nan 0.000 0.541 544 A N -1.842 120.855 122.820 -0.205 0.000 2.599 544 A HA 0.756 5.077 4.320 0.002 0.000 0.290 544 A C -1.779 175.869 177.584 0.106 0.000 1.101 544 A CA -0.453 51.611 52.037 0.045 0.000 0.674 544 A CB 1.506 20.574 19.000 0.113 0.000 1.277 544 A HN 1.375 nan 8.150 nan 0.000 0.419 545 V N 1.369 121.280 119.914 -0.005 0.000 2.459 545 V HA 0.641 4.762 4.120 0.002 0.000 0.295 545 V C -0.792 175.197 176.094 -0.176 0.000 1.029 545 V CA -0.494 61.667 62.300 -0.231 0.000 0.874 545 V CB 1.405 32.857 31.823 -0.619 0.000 0.985 545 V HN 0.750 nan 8.190 nan 0.000 0.438 546 L N 5.122 126.380 121.223 0.059 0.000 2.431 546 L HA 0.677 5.018 4.340 0.002 0.000 0.266 546 L C -0.027 177.096 176.870 0.422 0.000 0.978 546 L CA -0.238 54.726 54.840 0.208 0.000 0.822 546 L CB 2.641 44.835 42.059 0.226 0.000 1.310 546 L HN 0.779 nan 8.230 nan 0.000 0.409 547 S N 2.094 117.959 115.700 0.275 0.000 2.654 547 S HA 0.360 4.831 4.470 0.002 0.000 0.283 547 S C 1.223 175.880 174.600 0.094 0.000 1.180 547 S CA -0.345 57.961 58.200 0.177 0.000 1.021 547 S CB 1.714 64.974 63.200 0.100 0.000 1.018 547 S HN 0.523 nan 8.310 nan 0.000 0.532 548 V N -0.326 119.595 119.914 0.011 0.000 2.332 548 V HA -0.170 3.951 4.120 0.002 0.000 0.248 548 V C 2.482 178.560 176.094 -0.026 0.000 1.055 548 V CA 2.110 64.383 62.300 -0.044 0.000 1.038 548 V CB -1.643 30.119 31.823 -0.102 0.000 0.651 548 V HN 1.035 nan 8.190 nan 0.000 0.450 549 E N 0.366 120.565 120.200 -0.001 0.000 2.070 549 E HA -0.270 4.081 4.350 0.002 0.000 0.197 549 E C 2.297 178.950 176.600 0.090 0.000 1.004 549 E CA 1.774 58.186 56.400 0.021 0.000 0.805 549 E CB -0.117 29.595 29.700 0.021 0.000 0.744 549 E HN 0.670 nan 8.360 nan 0.000 0.451 550 E N 0.731 121.013 120.200 0.136 0.000 2.150 550 E HA -0.165 4.186 4.350 0.002 0.000 0.193 550 E C 2.215 179.073 176.600 0.431 0.000 0.985 550 E CA 0.380 56.940 56.400 0.266 0.000 0.814 550 E CB -0.316 29.493 29.700 0.181 0.000 0.752 550 E HN 0.399 nan 8.360 nan 0.000 0.466 551 L N 0.666 122.078 121.223 0.314 0.000 2.012 551 L HA -0.203 4.138 4.340 0.002 0.000 0.210 551 L C 2.332 179.487 176.870 0.475 0.000 1.073 551 L CA 1.276 56.345 54.840 0.382 0.000 0.748 551 L CB -0.314 41.780 42.059 0.059 0.000 0.891 551 L HN 0.158 nan 8.230 nan 0.000 0.431 552 L N 0.203 121.522 121.223 0.160 0.000 1.988 552 L HA -0.198 4.143 4.340 0.002 0.000 0.207 552 L C 2.086 179.101 176.870 0.242 0.000 1.071 552 L CA 1.280 56.210 54.840 0.149 0.000 0.744 552 L CB -0.502 41.534 42.059 -0.038 0.000 0.893 552 L HN 0.321 nan 8.230 nan 0.000 0.433 553 I N -1.947 118.733 120.570 0.183 0.000 3.600 553 I HA 0.151 4.322 4.170 0.002 0.000 0.300 553 I C 1.085 177.263 176.117 0.102 0.000 1.284 553 I CA 0.541 61.925 61.300 0.139 0.000 1.259 553 I CB -0.812 37.270 38.000 0.136 0.000 1.081 553 I HN 0.156 nan 8.210 nan 0.000 0.465 554 G N 0.712 109.512 108.800 0.000 0.000 2.532 554 G HA2 0.139 4.100 3.960 0.002 0.000 0.198 554 G HA3 0.139 4.100 3.960 0.002 0.000 0.198 554 G C 1.252 175.753 174.900 -0.665 0.000 1.301 554 G CA 0.432 45.261 45.100 -0.451 0.000 0.651 554 G HN 0.405 nan 8.290 nan 0.000 0.972 555 G N 0.776 109.357 108.800 -0.365 0.000 2.422 555 G HA2 -0.045 3.916 3.960 0.002 0.000 0.218 555 G HA3 -0.045 3.916 3.960 0.002 0.000 0.218 555 G C 1.459 176.158 174.900 -0.334 0.000 1.140 555 G CA 1.183 45.950 45.100 -0.556 0.000 0.775 555 G HN 0.294 nan 8.290 nan 0.000 0.545 556 E N 0.360 120.485 120.200 -0.125 0.000 2.015 556 E HA -0.072 4.279 4.350 0.002 0.000 0.191 556 E C 2.718 179.200 176.600 -0.195 0.000 0.991 556 E CA 0.749 57.111 56.400 -0.064 0.000 0.802 556 E CB -0.397 29.323 29.700 0.035 0.000 0.759 556 E HN 0.416 nan 8.360 nan 0.000 0.447 557 M N 0.062 119.527 119.600 -0.226 0.000 2.088 557 M HA -0.245 4.236 4.480 0.002 0.000 0.256 557 M C 2.420 178.517 176.300 -0.337 0.000 1.071 557 M CA 1.431 56.576 55.300 -0.258 0.000 1.097 557 M CB -0.551 31.890 32.600 -0.264 0.000 1.315 557 M HN 0.064 nan 8.290 nan 0.000 0.406 558 I N 0.295 120.589 120.570 -0.460 0.000 2.423 558 I HA -0.283 3.888 4.170 0.002 0.000 0.254 558 I C 2.366 178.253 176.117 -0.384 0.000 1.151 558 I CA 1.531 62.568 61.300 -0.439 0.000 1.421 558 I CB -0.390 37.257 38.000 -0.588 0.000 1.079 558 I HN 0.180 nan 8.210 nan 0.000 0.431 559 K N -0.229 119.920 120.400 -0.417 0.000 2.128 559 K HA 0.197 4.518 4.320 0.002 0.000 0.202 559 K C 2.200 178.334 176.600 -0.777 0.000 1.050 559 K CA 1.161 57.153 56.287 -0.492 0.000 0.966 559 K CB -0.551 31.703 32.500 -0.410 0.000 0.759 559 K HN 0.269 nan 8.250 nan 0.000 0.454 560 A N 0.533 122.898 122.820 -0.759 0.000 1.933 560 A HA -0.000 4.321 4.320 0.002 0.000 0.218 560 A C 1.743 179.108 177.584 -0.364 0.000 1.175 560 A CA 2.401 54.032 52.037 -0.678 0.000 0.628 560 A CB -0.431 18.411 19.000 -0.263 0.000 0.814 560 A HN 0.449 nan 8.150 nan 0.000 0.444 561 G N -3.104 105.527 108.800 -0.282 0.000 2.336 561 G HA2 -0.243 3.718 3.960 0.002 0.000 0.194 561 G HA3 -0.243 3.718 3.960 0.002 0.000 0.194 561 G C 1.107 175.924 174.900 -0.139 0.000 0.999 561 G CA 0.835 45.825 45.100 -0.184 0.000 0.669 561 G HN 0.985 nan 8.290 nan 0.000 0.482 562 T N -0.869 113.603 114.554 -0.136 0.000 2.977 562 T HA 0.311 4.662 4.350 0.002 0.000 0.271 562 T C 0.653 175.292 174.700 -0.101 0.000 1.105 562 T CA 1.582 63.624 62.100 -0.096 0.000 1.116 562 T CB 0.489 69.311 68.868 -0.075 0.000 0.878 562 T HN 1.117 nan 8.240 nan 0.000 0.509 563 L N 1.602 122.735 121.223 -0.150 0.000 2.455 563 L HA 0.565 4.906 4.340 0.002 0.000 0.264 563 L C 0.050 176.827 176.870 -0.154 0.000 0.968 563 L CA -0.505 54.245 54.840 -0.151 0.000 0.827 563 L CB 2.042 43.962 42.059 -0.233 0.000 1.317 563 L HN 0.260 nan 8.230 nan 0.000 0.407 564 T N 1.098 115.596 114.554 -0.093 0.000 2.891 564 T HA 0.432 4.783 4.350 0.002 0.000 0.294 564 T C 0.595 175.262 174.700 -0.055 0.000 1.065 564 T CA -0.569 61.487 62.100 -0.074 0.000 0.936 564 T CB 0.539 69.390 68.868 -0.028 0.000 1.415 564 T HN 0.566 nan 8.240 nan 0.000 0.572 565 L N 0.392 121.603 121.223 -0.021 0.000 3.017 565 L HA 0.369 4.710 4.340 0.002 0.000 0.255 565 L C 1.426 178.410 176.870 0.189 0.000 1.247 565 L CA 0.121 54.984 54.840 0.038 0.000 1.038 565 L CB 0.213 42.213 42.059 -0.099 0.000 1.380 565 L HN 0.833 nan 8.230 nan 0.000 0.548 566 E N 0.107 120.378 120.200 0.118 0.000 2.444 566 E HA -0.049 4.302 4.350 0.002 0.000 0.203 566 E C 1.522 178.158 176.600 0.061 0.000 0.847 566 E CA 0.452 56.913 56.400 0.102 0.000 1.142 566 E CB 0.262 30.000 29.700 0.062 0.000 1.125 566 E HN 0.284 nan 8.360 nan 0.000 0.521 567 E N 0.334 120.568 120.200 0.057 0.000 2.209 567 E HA -0.170 4.181 4.350 0.002 0.000 0.196 567 E C 1.945 178.596 176.600 0.085 0.000 0.993 567 E CA 1.206 57.641 56.400 0.057 0.000 0.819 567 E CB 0.024 29.759 29.700 0.059 0.000 0.745 567 E HN 0.187 nan 8.360 nan 0.000 0.477 568 V N 1.673 121.669 119.914 0.137 0.000 2.407 568 V HA -0.203 3.918 4.120 0.002 0.000 0.245 568 V C 2.328 178.443 176.094 0.036 0.000 1.041 568 V CA 1.961 64.370 62.300 0.182 0.000 1.040 568 V CB -0.131 31.901 31.823 0.348 0.000 0.671 568 V HN 0.221 nan 8.190 nan 0.000 0.455 569 R N 1.084 121.613 120.500 0.049 0.000 2.152 569 R HA -0.083 4.258 4.340 0.002 0.000 0.232 569 R C 1.884 178.157 176.300 -0.046 0.000 1.117 569 R CA 1.619 57.603 56.100 -0.193 0.000 0.981 569 R CB -0.851 28.934 30.300 -0.858 0.000 0.870 569 R HN 0.456 nan 8.270 nan 0.000 0.451 570 R N 0.292 120.766 120.500 -0.044 0.000 2.391 570 R HA 0.201 4.542 4.340 0.002 0.000 0.249 570 R C 0.822 177.092 176.300 -0.050 0.000 0.957 570 R CA -0.050 56.034 56.100 -0.026 0.000 1.093 570 R CB 0.256 30.547 30.300 -0.016 0.000 1.156 570 R HN 0.079 nan 8.270 nan 0.000 0.526 571 K N 0.175 120.488 120.400 -0.146 0.000 2.334 571 K HA 0.109 4.430 4.320 0.002 0.000 0.195 571 K C -0.061 176.338 176.600 -0.335 0.000 1.045 571 K CA 0.326 56.456 56.287 -0.261 0.000 1.004 571 K CB 0.329 32.631 32.500 -0.330 0.000 0.837 571 K HN 0.033 nan 8.250 nan 0.000 0.510 572 F N 3.678 123.586 119.950 -0.071 0.000 2.613 572 F HA 0.022 4.550 4.527 0.002 0.000 0.341 572 F C 1.235 176.977 175.800 -0.097 0.000 1.288 572 F CA -0.168 57.766 58.000 -0.110 0.000 1.103 572 F CB -0.338 38.574 39.000 -0.147 0.000 1.423 572 F HN 0.058 nan 8.300 nan 0.000 0.651 573 N N 2.194 120.904 118.700 0.016 0.000 2.279 573 N HA -0.012 4.729 4.740 0.002 0.000 0.226 573 N C -0.293 175.225 175.510 0.014 0.000 1.126 573 N CA -0.170 52.884 53.050 0.007 0.000 0.846 573 N CB -0.645 37.829 38.487 -0.022 0.000 1.050 573 N HN 0.673 nan 8.380 nan 0.000 0.502 574 N N -1.093 117.616 118.700 0.016 0.000 2.714 574 N HA -0.166 4.575 4.740 0.002 0.000 0.250 574 N C 0.099 175.625 175.510 0.027 0.000 1.117 574 N CA 0.592 53.655 53.050 0.021 0.000 0.719 574 N CB -1.049 37.467 38.487 0.049 0.000 1.081 574 N HN 0.646 nan 8.380 nan 0.000 0.557 575 G N -0.040 108.775 108.800 0.025 0.000 3.058 575 G HA2 0.448 4.409 3.960 0.002 0.000 0.282 575 G HA3 0.448 4.409 3.960 0.002 0.000 0.282 575 G C -1.575 173.358 174.900 0.055 0.000 1.248 575 G CA -0.559 44.577 45.100 0.061 0.000 0.822 575 G HN 0.137 nan 8.290 nan 0.000 0.579 576 E N -0.167 120.079 120.200 0.076 0.000 2.259 576 E HA 0.398 4.749 4.350 0.002 0.000 0.281 576 E C -0.269 176.262 176.600 -0.116 0.000 1.027 576 E CA -0.404 55.963 56.400 -0.054 0.000 0.838 576 E CB 0.920 30.558 29.700 -0.104 0.000 1.066 576 E HN 0.235 nan 8.360 nan 0.000 0.401 577 I N 4.076 124.534 120.570 -0.186 0.000 2.441 577 I HA 0.132 4.303 4.170 0.002 0.000 0.287 577 I C -0.608 175.270 176.117 -0.398 0.000 1.049 577 I CA -0.189 60.907 61.300 -0.340 0.000 1.381 577 I CB 0.768 38.514 38.000 -0.423 0.000 1.409 577 I HN 0.488 nan 8.210 nan 0.000 0.523 578 N N 5.705 124.114 118.700 -0.484 0.000 2.519 578 N HA 0.442 5.183 4.740 0.002 0.000 0.291 578 N C -1.024 174.256 175.510 -0.383 0.000 1.107 578 N CA -0.498 52.331 53.050 -0.369 0.000 0.904 578 N CB 1.300 39.697 38.487 -0.150 0.000 1.500 578 N HN 0.200 nan 8.380 nan 0.000 0.510 579 F N 0.000 119.974 119.950 0.040 0.000 2.286 579 F HA 0.000 4.528 4.527 0.002 0.000 0.279 579 F CA 0.000 58.022 58.000 0.036 0.000 1.383 579 F CB 0.000 39.035 39.000 0.058 0.000 1.145 579 F HN 0.000 nan 8.300 nan 0.000 0.574