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 1khw_1_A DATA FIRST_RESID 5 DATA SEQUENCE FCGEPIDYRG ITAHRLVGAE PRPPVSGTRY AKVPGVPDEY KTGYRPANLG DATA SEQUENCE RSDPDSDKSL MNIAVKNLQV YQQEPKLDKV DEFIERAAAD VLGYLRFLTK DATA SEQUENCE GERQANLNFK AAFNTLDLST SCGPFVPGKK IDHVKDGVMD QVLAKHLYKC DATA SEQUENCE WSVANSGKAL HHIYACGLKD ELRPLDXXXX GKKRLLWGCD VGVAVCAAAV DATA SEQUENCE FHNICYKLKM VARFGPIAVG VDMTSRDVDV IINNLTSKAS DFLCLDYSKW DATA SEQUENCE DSTMSPCVVR LAIDILADCC EQTELTKSVV LTLKSHPMTI LDAMIVQTKR DATA SEQUENCE GLPSGMPFTS VINSICHWLL WSAAVYKScA EIGLHcSNLY EDAPFYTYGD DATA SEQUENCE DGVYAMTPMM VSLLPAIIEN LRDYGLSPTA ADKTEFIDVC PLNKISFLKR DATA SEQUENCE TFELTDIGWV SKLDKSSILR QLEWSKTTSR HMVIEETYDL AKEERGVQLE DATA SEQUENCE ELQVAAAAHG QEFFNFVCRE LERQQAYTQF SVYSYDAARK ILADRKR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.794 175.800 -0.009 0.000 0.967 5 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 5 F CB 0.000 39.007 39.000 0.012 0.000 1.145 6 C N 1.797 121.150 119.300 0.089 0.000 2.303 6 C HA 0.839 5.298 4.460 -0.001 0.000 0.326 6 C C 1.578 176.603 174.990 0.059 0.000 1.285 6 C CA 0.191 59.213 59.018 0.007 0.000 1.675 6 C CB 0.545 28.049 27.740 -0.393 0.000 2.289 6 C HN 0.802 nan 8.230 nan 0.000 0.512 7 G N 1.960 110.850 108.800 0.150 0.000 2.964 7 G HA2 0.200 4.159 3.960 -0.001 0.000 0.191 7 G HA3 0.200 4.159 3.960 -0.001 0.000 0.191 7 G C -0.115 174.919 174.900 0.223 0.000 1.978 7 G CA 0.128 45.315 45.100 0.145 0.000 0.861 7 G HN 0.664 nan 8.290 nan 0.000 0.584 8 E N 1.523 121.823 120.200 0.166 0.000 2.216 8 E HA 0.344 4.693 4.350 -0.001 0.000 0.279 8 E C -2.377 174.254 176.600 0.052 0.000 0.997 8 E CA -1.928 54.539 56.400 0.111 0.000 0.817 8 E CB 1.634 31.370 29.700 0.059 0.000 1.096 8 E HN 0.037 nan 8.360 nan 0.000 0.393 9 P HA 0.135 nan 4.420 nan 0.000 0.271 9 P C -0.195 177.018 177.300 -0.145 0.000 1.216 9 P CA 0.224 63.149 63.100 -0.292 0.000 0.771 9 P CB 0.512 32.060 31.700 -0.253 0.000 0.864 10 I N 2.814 123.296 120.570 -0.148 0.000 2.488 10 I HA 0.312 4.482 4.170 -0.001 0.000 0.299 10 I C 0.204 176.305 176.117 -0.027 0.000 0.984 10 I CA -0.187 61.085 61.300 -0.048 0.000 1.250 10 I CB 1.197 39.190 38.000 -0.011 0.000 1.389 10 I HN 0.148 nan 8.210 nan 0.000 0.488 11 D N 5.472 125.888 120.400 0.027 0.000 2.402 11 D HA 0.234 4.873 4.640 -0.001 0.000 0.252 11 D C -1.595 174.787 176.300 0.138 0.000 1.294 11 D CA -0.191 53.838 54.000 0.048 0.000 0.948 11 D CB 2.032 42.845 40.800 0.022 0.000 1.202 11 D HN 0.330 nan 8.370 nan 0.000 0.561 12 Y N 2.767 123.056 120.300 -0.018 0.000 2.332 12 Y HA 0.169 4.718 4.550 -0.001 0.000 0.325 12 Y C 0.554 176.451 175.900 -0.005 0.000 1.054 12 Y CA -0.899 57.194 58.100 -0.011 0.000 1.119 12 Y CB 0.708 39.160 38.460 -0.012 0.000 1.168 12 Y HN 0.255 nan 8.280 nan 0.000 0.439 13 R N 3.531 123.730 120.500 -0.501 0.000 4.000 13 R HA -0.224 4.115 4.340 -0.001 0.000 0.348 13 R C 0.839 177.021 176.300 -0.196 0.000 1.204 13 R CA 1.303 57.144 56.100 -0.431 0.000 0.987 13 R CB -2.080 27.841 30.300 -0.632 0.000 1.446 13 R HN 1.742 nan 8.270 nan 0.000 0.555 14 G N 0.083 108.816 108.800 -0.111 0.000 2.135 14 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.183 14 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.183 14 G C 0.036 174.923 174.900 -0.022 0.000 1.004 14 G CA -0.021 45.048 45.100 -0.052 0.000 0.677 14 G HN 0.427 nan 8.290 nan 0.000 0.512 15 I N -1.386 119.177 120.570 -0.010 0.000 2.525 15 I HA 0.802 4.971 4.170 -0.001 0.000 0.301 15 I C 0.235 176.366 176.117 0.023 0.000 0.992 15 I CA -1.239 60.074 61.300 0.021 0.000 1.162 15 I CB 1.719 39.742 38.000 0.038 0.000 1.332 15 I HN -0.074 nan 8.210 nan 0.000 0.458 16 T N 4.536 119.108 114.554 0.031 0.000 2.728 16 T HA 0.780 5.129 4.350 -0.001 0.000 0.296 16 T C 0.013 174.733 174.700 0.035 0.000 0.940 16 T CA -0.176 61.933 62.100 0.015 0.000 1.013 16 T CB 0.565 69.456 68.868 0.039 0.000 0.912 16 T HN 0.931 nan 8.240 nan 0.000 0.484 17 A N 3.474 126.277 122.820 -0.028 0.000 2.524 17 A HA 0.858 5.177 4.320 -0.001 0.000 0.289 17 A C -1.235 176.273 177.584 -0.126 0.000 1.248 17 A CA -0.825 51.231 52.037 0.032 0.000 0.712 17 A CB 1.466 20.496 19.000 0.049 0.000 1.312 17 A HN 0.813 nan 8.150 nan 0.000 0.441 18 H N -0.071 119.028 119.070 0.049 0.000 3.012 18 H HA 0.327 4.882 4.556 -0.001 0.000 0.367 18 H C -0.852 174.500 175.328 0.041 0.000 1.211 18 H CA -0.713 55.366 56.048 0.051 0.000 1.139 18 H CB 1.612 31.415 29.762 0.068 0.000 1.838 18 H HN 0.640 nan 8.280 nan 0.000 0.550 19 R N 1.406 121.997 120.500 0.151 0.000 2.347 19 R HA 0.080 4.420 4.340 -0.001 0.000 0.304 19 R C -0.121 176.239 176.300 0.100 0.000 1.072 19 R CA -0.750 55.403 56.100 0.089 0.000 0.980 19 R CB 0.628 30.966 30.300 0.063 0.000 0.986 19 R HN 0.212 nan 8.270 nan 0.000 0.448 20 L N 4.784 126.045 121.223 0.063 0.000 2.562 20 L HA 0.036 4.375 4.340 -0.001 0.000 0.271 20 L C -0.716 176.195 176.870 0.069 0.000 1.167 20 L CA 0.602 55.476 54.840 0.056 0.000 0.917 20 L CB 0.633 42.688 42.059 -0.006 0.000 1.187 20 L HN 0.276 nan 8.230 nan 0.000 0.482 21 V N 5.142 125.126 119.914 0.116 0.000 2.628 21 V HA 0.684 4.803 4.120 -0.001 0.000 0.306 21 V C 0.939 177.132 176.094 0.166 0.000 1.045 21 V CA 0.166 62.536 62.300 0.117 0.000 0.905 21 V CB 1.263 33.154 31.823 0.113 0.000 0.997 21 V HN 0.922 nan 8.190 nan 0.000 0.436 22 G N 3.154 112.032 108.800 0.131 0.000 2.205 22 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.261 22 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.261 22 G C 0.231 175.225 174.900 0.157 0.000 0.980 22 G CA 0.479 45.675 45.100 0.161 0.000 0.632 22 G HN 1.688 nan 8.290 nan 0.000 0.533 23 A N -0.609 122.273 122.820 0.102 0.000 2.469 23 A HA 0.767 5.086 4.320 -0.001 0.000 0.299 23 A C -0.138 177.458 177.584 0.021 0.000 1.098 23 A CA -0.452 51.625 52.037 0.067 0.000 0.737 23 A CB 1.318 20.314 19.000 -0.006 0.000 1.312 23 A HN 0.156 nan 8.150 nan 0.000 0.414 24 E N 0.844 121.054 120.200 0.016 0.000 2.373 24 E HA 0.353 4.702 4.350 -0.001 0.000 0.263 24 E C -2.235 174.338 176.600 -0.045 0.000 1.073 24 E CA -1.190 55.206 56.400 -0.007 0.000 0.894 24 E CB 0.477 30.177 29.700 0.001 0.000 1.008 24 E HN 0.358 nan 8.360 nan 0.000 0.420 25 P HA 0.218 nan 4.420 nan 0.000 0.274 25 P C -0.392 176.862 177.300 -0.077 0.000 1.237 25 P CA -0.286 62.776 63.100 -0.062 0.000 0.793 25 P CB 0.599 32.272 31.700 -0.045 0.000 0.977 26 R N 1.629 122.071 120.500 -0.097 0.000 2.724 26 R HA 0.311 4.650 4.340 -0.001 0.000 0.284 26 R C -2.417 173.832 176.300 -0.086 0.000 1.481 26 R CA -2.011 54.029 56.100 -0.100 0.000 1.652 26 R CB 0.105 30.321 30.300 -0.140 0.000 1.175 26 R HN 0.434 nan 8.270 nan 0.000 0.613 27 P HA 0.052 nan 4.420 nan 0.000 0.264 27 P C -2.166 175.098 177.300 -0.059 0.000 1.193 27 P CA -0.751 62.314 63.100 -0.058 0.000 0.763 27 P CB 0.119 31.792 31.700 -0.045 0.000 0.810 28 P HA 0.068 nan 4.420 nan 0.000 0.272 28 P C -0.392 176.882 177.300 -0.043 0.000 1.230 28 P CA -0.140 62.924 63.100 -0.059 0.000 0.788 28 P CB 0.562 32.223 31.700 -0.065 0.000 0.949 29 V N 2.097 121.989 119.914 -0.038 0.000 2.427 29 V HA 0.067 4.187 4.120 -0.001 0.000 0.268 29 V C 0.871 176.954 176.094 -0.019 0.000 1.046 29 V CA 0.058 62.341 62.300 -0.028 0.000 0.970 29 V CB 0.089 31.896 31.823 -0.028 0.000 1.001 29 V HN 0.571 nan 8.190 nan 0.000 0.476 30 S N 3.863 119.554 115.700 -0.015 0.000 2.614 30 S HA 0.710 5.180 4.470 -0.001 0.000 0.265 30 S C 0.806 175.410 174.600 0.006 0.000 1.303 30 S CA 0.190 58.388 58.200 -0.004 0.000 1.000 30 S CB 1.210 64.409 63.200 -0.003 0.000 0.935 30 S HN 1.664 nan 8.310 nan 0.000 0.551 31 G N 0.202 109.015 108.800 0.022 0.000 2.698 31 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.233 31 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.233 31 G C -0.247 174.687 174.900 0.057 0.000 1.352 31 G CA -0.089 45.038 45.100 0.045 0.000 0.879 31 G HN 1.143 nan 8.290 nan 0.000 0.567 32 T N -1.825 112.789 114.554 0.100 0.000 2.903 32 T HA 0.653 5.002 4.350 -0.001 0.000 0.299 32 T C 1.207 176.000 174.700 0.155 0.000 1.093 32 T CA 0.007 62.178 62.100 0.118 0.000 1.002 32 T CB 1.815 70.773 68.868 0.149 0.000 1.127 32 T HN 0.662 nan 8.240 nan 0.000 0.488 33 R N 1.054 121.580 120.500 0.044 0.000 2.193 33 R HA 0.135 4.474 4.340 -0.001 0.000 0.213 33 R C -0.171 176.156 176.300 0.045 0.000 1.055 33 R CA 0.532 56.628 56.100 -0.005 0.000 0.995 33 R CB 0.013 30.183 30.300 -0.217 0.000 0.893 33 R HN 0.533 nan 8.270 nan 0.000 0.459 34 Y N 0.167 120.524 120.300 0.094 0.000 2.359 34 Y HA 0.313 4.862 4.550 -0.001 0.000 0.330 34 Y C 0.438 176.369 175.900 0.052 0.000 1.143 34 Y CA -0.278 57.861 58.100 0.066 0.000 1.318 34 Y CB 1.003 39.404 38.460 -0.098 0.000 1.234 34 Y HN 0.035 nan 8.280 nan 0.000 0.522 35 A N 3.103 126.066 122.820 0.239 0.000 2.594 35 A HA 0.608 4.928 4.320 -0.001 0.000 0.291 35 A C -1.220 176.375 177.584 0.019 0.000 1.105 35 A CA -1.247 50.768 52.037 -0.038 0.000 0.694 35 A CB 1.435 20.084 19.000 -0.584 0.000 1.291 35 A HN 0.578 nan 8.150 nan 0.000 0.410 36 K N 0.950 121.207 120.400 -0.237 0.000 2.276 36 K HA 0.407 4.727 4.320 -0.001 0.000 0.283 36 K C -0.525 175.845 176.600 -0.383 0.000 1.044 36 K CA -0.350 55.656 56.287 -0.468 0.000 0.944 36 K CB 1.482 33.641 32.500 -0.567 0.000 1.012 36 K HN 0.439 nan 8.250 nan 0.000 0.472 37 V N 6.129 125.802 119.914 -0.401 0.000 2.521 37 V HA 0.050 4.169 4.120 -0.001 0.000 0.286 37 V C -1.872 173.947 176.094 -0.458 0.000 1.034 37 V CA -1.310 60.734 62.300 -0.427 0.000 1.045 37 V CB 0.497 32.076 31.823 -0.406 0.000 0.974 37 V HN 0.661 nan 8.190 nan 0.000 0.480 38 P HA 0.344 nan 4.420 nan 0.000 0.280 38 P C 0.728 177.852 177.300 -0.294 0.000 1.244 38 P CA 0.525 63.387 63.100 -0.396 0.000 0.784 38 P CB 1.260 32.665 31.700 -0.491 0.000 0.913 39 G N 1.327 110.028 108.800 -0.166 0.000 2.176 39 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.253 39 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.253 39 G C -0.020 174.808 174.900 -0.120 0.000 0.979 39 G CA -0.183 44.864 45.100 -0.087 0.000 0.641 39 G HN 0.522 nan 8.290 nan 0.000 0.530 40 V N 2.578 122.381 119.914 -0.185 0.000 2.485 40 V HA 0.296 4.415 4.120 -0.001 0.000 0.287 40 V C -0.968 175.090 176.094 -0.061 0.000 1.022 40 V CA -0.591 61.608 62.300 -0.169 0.000 1.067 40 V CB 0.839 32.524 31.823 -0.230 0.000 0.967 40 V HN 0.214 nan 8.190 nan 0.000 0.479 41 P HA 0.127 nan 4.420 nan 0.000 0.272 41 P C 0.566 177.927 177.300 0.101 0.000 1.223 41 P CA -0.268 62.891 63.100 0.098 0.000 0.784 41 P CB 0.581 32.405 31.700 0.206 0.000 0.923 42 D N 1.055 121.481 120.400 0.042 0.000 2.219 42 D HA -0.151 4.489 4.640 -0.001 0.000 0.205 42 D C 1.409 177.721 176.300 0.021 0.000 0.970 42 D CA 1.156 55.168 54.000 0.019 0.000 0.851 42 D CB 0.068 40.868 40.800 0.001 0.000 0.943 42 D HN 0.486 nan 8.370 nan 0.000 0.488 43 E N -0.082 120.114 120.200 -0.007 0.000 2.265 43 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 43 E C 1.206 177.775 176.600 -0.051 0.000 0.996 43 E CA 0.741 57.110 56.400 -0.051 0.000 0.832 43 E CB -0.144 29.503 29.700 -0.088 0.000 0.756 43 E HN 0.399 nan 8.360 nan 0.000 0.491 44 Y N 0.164 120.509 120.300 0.076 0.000 2.523 44 Y HA 0.173 4.722 4.550 -0.001 0.000 0.279 44 Y C 0.468 176.384 175.900 0.027 0.000 1.139 44 Y CA 0.325 58.438 58.100 0.023 0.000 1.296 44 Y CB 0.209 38.581 38.460 -0.147 0.000 1.045 44 Y HN -0.208 nan 8.280 nan 0.000 0.538 45 K N 0.150 120.627 120.400 0.128 0.000 2.237 45 K HA 0.181 4.500 4.320 -0.001 0.000 0.270 45 K C 0.830 177.492 176.600 0.103 0.000 1.015 45 K CA 0.614 56.949 56.287 0.080 0.000 0.949 45 K CB 0.821 33.330 32.500 0.016 0.000 0.976 45 K HN 0.090 nan 8.250 nan 0.000 0.472 46 T N -2.279 112.361 114.554 0.143 0.000 3.058 46 T HA 0.234 4.584 4.350 -0.001 0.000 0.278 46 T C 1.204 175.929 174.700 0.041 0.000 0.974 46 T CA 0.039 62.215 62.100 0.126 0.000 0.893 46 T CB 0.583 69.599 68.868 0.246 0.000 1.138 46 T HN 0.830 nan 8.240 nan 0.000 0.529 47 G N 0.800 109.654 108.800 0.089 0.000 2.217 47 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.246 47 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.246 47 G C -0.036 174.891 174.900 0.045 0.000 0.990 47 G CA -0.198 44.919 45.100 0.029 0.000 0.627 47 G HN 0.579 nan 8.290 nan 0.000 0.522 48 Y N 0.709 121.078 120.300 0.116 0.000 2.511 48 Y HA 0.586 5.136 4.550 -0.001 0.000 0.347 48 Y C 1.432 177.346 175.900 0.024 0.000 1.257 48 Y CA 0.485 58.595 58.100 0.017 0.000 1.469 48 Y CB 0.434 38.850 38.460 -0.072 0.000 1.353 48 Y HN 0.283 nan 8.280 nan 0.000 0.617 49 R N 1.294 121.783 120.500 -0.017 0.000 2.739 49 R HA 0.401 4.741 4.340 -0.001 0.000 0.271 49 R C -2.891 173.158 176.300 -0.419 0.000 1.010 49 R CA -2.149 53.842 56.100 -0.181 0.000 0.897 49 R CB 2.060 32.365 30.300 0.008 0.000 1.236 49 R HN 0.305 nan 8.270 nan 0.000 0.466 50 P HA 0.047 nan 4.420 nan 0.000 0.270 50 P C -0.327 176.877 177.300 -0.161 0.000 1.223 50 P CA 0.165 63.046 63.100 -0.365 0.000 0.785 50 P CB 0.759 32.330 31.700 -0.216 0.000 0.923 51 A N 2.342 125.099 122.820 -0.105 0.000 1.969 51 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 51 A C 1.207 178.781 177.584 -0.016 0.000 1.169 51 A CA 1.253 53.263 52.037 -0.045 0.000 0.635 51 A CB -1.145 17.842 19.000 -0.020 0.000 0.810 51 A HN 0.684 nan 8.150 nan 0.000 0.445 52 N N 0.678 119.375 118.700 -0.005 0.000 2.918 52 N HA 0.372 5.111 4.740 -0.001 0.000 0.247 52 N C 0.714 176.236 175.510 0.020 0.000 1.117 52 N CA -0.247 52.811 53.050 0.013 0.000 1.005 52 N CB 0.042 38.544 38.487 0.024 0.000 1.297 52 N HN 0.340 nan 8.380 nan 0.000 0.513 53 L N 1.834 123.066 121.223 0.015 0.000 2.129 53 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 53 L C 1.679 178.575 176.870 0.043 0.000 1.087 53 L CA 1.186 56.043 54.840 0.029 0.000 0.757 53 L CB -0.967 41.107 42.059 0.025 0.000 0.896 53 L HN 0.758 nan 8.230 nan 0.000 0.434 54 G N 0.640 109.462 108.800 0.037 0.000 2.527 54 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.268 54 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.268 54 G C 0.575 175.497 174.900 0.037 0.000 1.175 54 G CA 0.284 45.408 45.100 0.040 0.000 0.962 54 G HN 0.410 nan 8.290 nan 0.000 0.560 55 R N 0.748 121.272 120.500 0.040 0.000 2.346 55 R HA 0.283 4.622 4.340 -0.001 0.000 0.225 55 R C 1.683 178.005 176.300 0.036 0.000 0.987 55 R CA 1.218 57.339 56.100 0.035 0.000 1.106 55 R CB -0.137 30.183 30.300 0.033 0.000 1.090 55 R HN 0.514 nan 8.270 nan 0.000 0.502 56 S N 0.345 116.070 115.700 0.042 0.000 2.540 56 S HA 0.003 4.472 4.470 -0.001 0.000 0.218 56 S C -0.084 174.537 174.600 0.035 0.000 0.977 56 S CA -0.392 57.833 58.200 0.043 0.000 0.918 56 S CB 0.166 63.401 63.200 0.058 0.000 0.806 56 S HN 0.260 nan 8.310 nan 0.000 0.496 57 D N 2.086 122.504 120.400 0.030 0.000 2.329 57 D HA 0.318 4.957 4.640 -0.001 0.000 0.232 57 D C -1.358 174.955 176.300 0.022 0.000 1.088 57 D CA -2.066 51.949 54.000 0.024 0.000 0.835 57 D CB 1.927 42.740 40.800 0.022 0.000 1.078 57 D HN 0.105 nan 8.370 nan 0.000 0.495 58 P HA -0.135 nan 4.420 nan 0.000 0.217 58 P C 0.164 177.474 177.300 0.016 0.000 1.148 58 P CA 0.583 63.693 63.100 0.017 0.000 0.828 58 P CB 0.265 31.974 31.700 0.014 0.000 0.783 59 D N -0.194 120.215 120.400 0.016 0.000 2.346 59 D HA 0.084 4.723 4.640 -0.001 0.000 0.260 59 D C 1.025 177.336 176.300 0.018 0.000 1.252 59 D CA 0.093 54.102 54.000 0.016 0.000 0.895 59 D CB 0.472 41.280 40.800 0.014 0.000 1.097 59 D HN -0.140 nan 8.370 nan 0.000 0.489 60 S N 2.803 118.514 115.700 0.018 0.000 2.399 60 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 60 S C 1.448 176.062 174.600 0.024 0.000 1.022 60 S CA 1.055 59.267 58.200 0.020 0.000 0.983 60 S CB -0.163 63.048 63.200 0.019 0.000 0.803 60 S HN 0.734 nan 8.310 nan 0.000 0.480 61 D N 1.160 121.575 120.400 0.025 0.000 2.219 61 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 61 D C 1.108 177.428 176.300 0.034 0.000 0.970 61 D CA 0.774 54.794 54.000 0.032 0.000 0.851 61 D CB -0.048 40.770 40.800 0.030 0.000 0.943 61 D HN 0.043 nan 8.370 nan 0.000 0.488 62 K N 0.725 121.141 120.400 0.026 0.000 2.972 62 K HA 0.034 4.353 4.320 -0.001 0.000 0.257 62 K C -0.553 176.063 176.600 0.027 0.000 1.118 62 K CA -0.238 56.064 56.287 0.025 0.000 1.142 62 K CB -0.598 31.914 32.500 0.020 0.000 1.252 62 K HN 0.167 nan 8.250 nan 0.000 0.266 63 S N -0.558 115.161 115.700 0.032 0.000 2.610 63 S HA 0.161 4.630 4.470 -0.001 0.000 0.273 63 S C 1.296 175.912 174.600 0.027 0.000 1.274 63 S CA -0.974 57.243 58.200 0.028 0.000 1.023 63 S CB 1.209 64.427 63.200 0.031 0.000 0.962 63 S HN 0.429 nan 8.310 nan 0.000 0.523 64 L N 0.855 122.089 121.223 0.017 0.000 1.997 64 L HA -0.192 4.147 4.340 -0.001 0.000 0.216 64 L C 2.414 179.292 176.870 0.013 0.000 1.074 64 L CA 1.726 56.571 54.840 0.009 0.000 0.763 64 L CB -0.351 41.707 42.059 -0.001 0.000 0.890 64 L HN 0.736 nan 8.230 nan 0.000 0.434 65 M N -0.919 118.692 119.600 0.019 0.000 2.117 65 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 65 M C 1.911 178.263 176.300 0.088 0.000 1.065 65 M CA 1.824 57.144 55.300 0.033 0.000 1.114 65 M CB -1.609 31.001 32.600 0.016 0.000 1.361 65 M HN 0.420 nan 8.290 nan 0.000 0.408 66 N N 0.459 119.223 118.700 0.106 0.000 2.084 66 N HA -0.095 4.644 4.740 -0.001 0.000 0.190 66 N C 1.839 177.383 175.510 0.056 0.000 1.030 66 N CA 1.018 54.139 53.050 0.119 0.000 0.849 66 N CB -0.063 38.484 38.487 0.100 0.000 1.012 66 N HN 0.241 nan 8.380 nan 0.000 0.423 67 I N 1.241 121.835 120.570 0.039 0.000 2.163 67 I HA -0.276 3.893 4.170 -0.001 0.000 0.243 67 I C 2.512 178.642 176.117 0.022 0.000 1.085 67 I CA 0.975 62.290 61.300 0.026 0.000 1.347 67 I CB -0.346 37.667 38.000 0.021 0.000 1.044 67 I HN 0.169 nan 8.210 nan 0.000 0.408 68 A N 0.241 123.068 122.820 0.011 0.000 1.902 68 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 68 A C 2.450 180.033 177.584 -0.002 0.000 1.181 68 A CA 1.677 53.705 52.037 -0.014 0.000 0.623 68 A CB -0.986 17.985 19.000 -0.049 0.000 0.818 68 A HN 0.232 nan 8.150 nan 0.000 0.443 69 V N 0.323 120.252 119.914 0.025 0.000 2.287 69 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 69 V C 2.576 178.682 176.094 0.019 0.000 1.053 69 V CA 2.502 64.823 62.300 0.035 0.000 1.027 69 V CB -0.642 31.234 31.823 0.088 0.000 0.646 69 V HN 0.721 nan 8.190 nan 0.000 0.447 70 K N 0.132 120.538 120.400 0.010 0.000 2.063 70 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 70 K C 1.868 178.500 176.600 0.052 0.000 1.048 70 K CA 1.930 58.224 56.287 0.012 0.000 0.928 70 K CB -0.214 32.290 32.500 0.007 0.000 0.713 70 K HN 0.513 nan 8.250 nan 0.000 0.442 71 N N 0.472 119.214 118.700 0.070 0.000 2.457 71 N HA -0.073 4.666 4.740 -0.001 0.000 0.180 71 N C 1.704 177.344 175.510 0.217 0.000 1.050 71 N CA 0.624 53.753 53.050 0.131 0.000 0.906 71 N CB 0.145 38.708 38.487 0.126 0.000 0.968 71 N HN 0.245 nan 8.380 nan 0.000 0.445 72 L N 1.367 122.673 121.223 0.138 0.000 2.179 72 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 72 L C 2.424 179.424 176.870 0.218 0.000 1.096 72 L CA 0.609 55.545 54.840 0.160 0.000 0.779 72 L CB -0.227 41.844 42.059 0.021 0.000 0.922 72 L HN 0.106 nan 8.230 nan 0.000 0.443 73 Q N -0.283 119.597 119.800 0.133 0.000 2.096 73 Q HA -0.247 4.093 4.340 -0.001 0.000 0.208 73 Q C 2.267 178.342 176.000 0.126 0.000 0.993 73 Q CA 2.008 57.871 55.803 0.101 0.000 0.862 73 Q CB -0.725 28.042 28.738 0.048 0.000 0.915 73 Q HN 0.391 nan 8.270 nan 0.000 0.416 74 V N 0.371 120.366 119.914 0.135 0.000 2.278 74 V HA -0.297 3.823 4.120 -0.001 0.000 0.251 74 V C 1.909 178.042 176.094 0.065 0.000 1.062 74 V CA 2.145 64.491 62.300 0.075 0.000 1.038 74 V CB -0.989 30.858 31.823 0.042 0.000 0.646 74 V HN 0.321 nan 8.190 nan 0.000 0.447 75 Y N 0.190 120.542 120.300 0.087 0.000 2.574 75 Y HA -0.070 4.479 4.550 -0.001 0.000 0.294 75 Y C 2.411 178.357 175.900 0.077 0.000 1.142 75 Y CA 0.909 59.068 58.100 0.098 0.000 1.314 75 Y CB -0.286 38.288 38.460 0.190 0.000 0.991 75 Y HN 0.382 nan 8.280 nan 0.000 0.555 76 Q N -0.069 119.850 119.800 0.198 0.000 2.280 76 Q HA 0.071 4.411 4.340 -0.001 0.000 0.201 76 Q C -0.049 175.990 176.000 0.065 0.000 0.890 76 Q CA 0.027 55.901 55.803 0.119 0.000 0.947 76 Q CB 0.343 29.142 28.738 0.103 0.000 1.081 76 Q HN 0.504 nan 8.270 nan 0.000 0.502 77 Q N 0.948 120.779 119.800 0.052 0.000 2.260 77 Q HA 0.168 4.507 4.340 -0.001 0.000 0.242 77 Q C -0.563 175.445 176.000 0.015 0.000 0.932 77 Q CA -0.299 55.518 55.803 0.024 0.000 0.891 77 Q CB 1.053 29.797 28.738 0.010 0.000 1.222 77 Q HN 0.017 nan 8.270 nan 0.000 0.453 78 E N 3.115 123.321 120.200 0.010 0.000 2.414 78 E HA 0.048 4.397 4.350 -0.001 0.000 0.263 78 E C -2.178 174.425 176.600 0.005 0.000 1.000 78 E CA -1.048 55.358 56.400 0.009 0.000 0.914 78 E CB 0.451 30.157 29.700 0.009 0.000 0.948 78 E HN 0.225 nan 8.360 nan 0.000 0.444 79 P HA 0.017 nan 4.420 nan 0.000 0.274 79 P C -0.142 177.159 177.300 0.002 0.000 1.231 79 P CA -0.266 62.833 63.100 -0.001 0.000 0.790 79 P CB 1.100 32.807 31.700 0.012 0.000 0.951 80 K N 2.152 122.548 120.400 -0.006 0.000 1.985 80 K HA -0.048 4.271 4.320 -0.001 0.000 0.210 80 K C 0.597 177.214 176.600 0.028 0.000 1.047 80 K CA 1.477 57.770 56.287 0.010 0.000 0.932 80 K CB -0.843 31.664 32.500 0.011 0.000 0.716 80 K HN 0.429 nan 8.250 nan 0.000 0.439 81 L N 1.086 122.328 121.223 0.031 0.000 2.312 81 L HA 0.199 4.538 4.340 -0.001 0.000 0.281 81 L C 0.512 177.399 176.870 0.029 0.000 1.070 81 L CA -0.175 54.692 54.840 0.045 0.000 0.805 81 L CB 1.446 43.532 42.059 0.045 0.000 1.174 81 L HN 0.220 nan 8.230 nan 0.000 0.434 82 D N 0.966 121.386 120.400 0.033 0.000 2.338 82 D HA 0.035 4.674 4.640 -0.001 0.000 0.208 82 D C 0.028 176.342 176.300 0.023 0.000 0.997 82 D CA 0.451 54.469 54.000 0.030 0.000 0.880 82 D CB 0.602 41.420 40.800 0.030 0.000 0.980 82 D HN 0.551 nan 8.370 nan 0.000 0.509 83 K N -1.131 119.281 120.400 0.020 0.000 2.536 83 K HA 0.457 4.777 4.320 -0.001 0.000 0.269 83 K C -1.159 175.444 176.600 0.005 0.000 0.965 83 K CA -0.988 55.303 56.287 0.008 0.000 0.860 83 K CB 1.918 34.423 32.500 0.007 0.000 1.423 83 K HN -0.261 nan 8.250 nan 0.000 0.438 84 V N 2.502 122.406 119.914 -0.017 0.000 2.811 84 V HA 0.007 4.126 4.120 -0.001 0.000 0.302 84 V C 0.041 176.127 176.094 -0.014 0.000 1.063 84 V CA 0.385 62.665 62.300 -0.034 0.000 1.088 84 V CB 0.852 32.644 31.823 -0.051 0.000 0.982 84 V HN 1.033 nan 8.190 nan 0.000 0.485 85 D N 2.571 122.973 120.400 0.002 0.000 2.567 85 D HA 0.147 4.786 4.640 -0.001 0.000 0.275 85 D C 0.955 177.195 176.300 -0.099 0.000 1.195 85 D CA -0.117 53.876 54.000 -0.012 0.000 1.087 85 D CB 0.380 41.234 40.800 0.090 0.000 1.165 85 D HN 0.628 nan 8.370 nan 0.000 0.609 86 E N -0.996 119.035 120.200 -0.281 0.000 2.285 86 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 86 E C 1.448 177.850 176.600 -0.329 0.000 0.997 86 E CA 0.645 56.817 56.400 -0.380 0.000 0.845 86 E CB -0.474 28.887 29.700 -0.564 0.000 0.782 86 E HN 0.332 nan 8.360 nan 0.000 0.491 87 F N 1.282 121.300 119.950 0.115 0.000 2.270 87 F HA 0.185 4.711 4.527 -0.002 0.000 0.295 87 F C 2.159 178.057 175.800 0.163 0.000 1.087 87 F CA 0.249 58.358 58.000 0.183 0.000 1.365 87 F CB -0.295 38.839 39.000 0.223 0.000 1.056 87 F HN -0.055 nan 8.300 nan 0.000 0.506 88 I N -0.017 120.660 120.570 0.178 0.000 2.315 88 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 88 I C 2.147 178.291 176.117 0.045 0.000 1.117 88 I CA 1.355 62.676 61.300 0.035 0.000 1.404 88 I CB -0.476 37.457 38.000 -0.111 0.000 1.071 88 I HN 0.176 nan 8.210 nan 0.000 0.419 89 E N 0.592 120.808 120.200 0.026 0.000 2.106 89 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 89 E C 2.303 178.937 176.600 0.057 0.000 0.984 89 E CA 0.810 57.217 56.400 0.011 0.000 0.806 89 E CB 0.007 29.691 29.700 -0.026 0.000 0.750 89 E HN 0.291 nan 8.360 nan 0.000 0.458 90 R N 0.216 120.785 120.500 0.115 0.000 2.066 90 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 90 R C 2.200 178.666 176.300 0.277 0.000 1.131 90 R CA 1.249 57.447 56.100 0.165 0.000 0.955 90 R CB -0.166 30.218 30.300 0.141 0.000 0.851 90 R HN 0.129 nan 8.270 nan 0.000 0.432 91 A N 0.451 123.482 122.820 0.352 0.000 1.972 91 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 91 A C 2.236 179.865 177.584 0.075 0.000 1.169 91 A CA 1.595 53.813 52.037 0.302 0.000 0.635 91 A CB -0.560 18.571 19.000 0.218 0.000 0.810 91 A HN 0.522 nan 8.150 nan 0.000 0.446 92 A N -0.270 122.561 122.820 0.018 0.000 1.968 92 A HA 0.258 4.578 4.320 -0.001 0.000 0.217 92 A C 2.426 179.973 177.584 -0.062 0.000 1.169 92 A CA 1.663 53.654 52.037 -0.077 0.000 0.638 92 A CB -0.789 18.177 19.000 -0.056 0.000 0.812 92 A HN 0.961 nan 8.150 nan 0.000 0.446 93 A N 0.261 123.092 122.820 0.019 0.000 1.930 93 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 93 A C 1.733 179.360 177.584 0.072 0.000 1.175 93 A CA 1.764 53.827 52.037 0.044 0.000 0.627 93 A CB -0.489 18.555 19.000 0.073 0.000 0.815 93 A HN 0.456 nan 8.150 nan 0.000 0.443 94 D N 0.062 120.539 120.400 0.129 0.000 2.092 94 D HA -0.126 4.513 4.640 -0.001 0.000 0.193 94 D C 2.141 178.395 176.300 -0.077 0.000 0.994 94 D CA 1.742 55.870 54.000 0.214 0.000 0.828 94 D CB -0.631 40.437 40.800 0.448 0.000 0.963 94 D HN 0.245 nan 8.370 nan 0.000 0.450 95 V N 1.304 120.954 119.914 -0.440 0.000 2.343 95 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 95 V C 2.732 178.662 176.094 -0.273 0.000 1.051 95 V CA 1.141 62.966 62.300 -0.793 0.000 1.036 95 V CB -0.627 30.561 31.823 -1.058 0.000 0.654 95 V HN 0.182 nan 8.190 nan 0.000 0.451 96 L N 0.623 121.752 121.223 -0.156 0.000 2.079 96 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 96 L C 2.584 179.466 176.870 0.020 0.000 1.081 96 L CA 1.793 56.600 54.840 -0.054 0.000 0.752 96 L CB -0.999 41.039 42.059 -0.035 0.000 0.896 96 L HN 0.501 nan 8.230 nan 0.000 0.433 97 G N -1.508 107.336 108.800 0.073 0.000 2.430 97 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.216 97 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.216 97 G C 1.440 176.469 174.900 0.214 0.000 1.146 97 G CA 0.373 45.560 45.100 0.146 0.000 0.793 97 G HN 0.358 nan 8.290 nan 0.000 0.537 98 Y N 1.188 121.547 120.300 0.098 0.000 2.181 98 Y HA -0.000 4.549 4.550 -0.001 0.000 0.288 98 Y C 2.412 178.394 175.900 0.136 0.000 1.146 98 Y CA 1.341 59.537 58.100 0.161 0.000 1.164 98 Y CB -0.164 38.341 38.460 0.075 0.000 0.982 98 Y HN 0.101 nan 8.280 nan 0.000 0.515 99 L N -0.370 120.836 121.223 -0.030 0.000 2.072 99 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 99 L C 2.589 179.402 176.870 -0.095 0.000 1.079 99 L CA 1.238 56.009 54.840 -0.116 0.000 0.752 99 L CB -0.497 41.552 42.059 -0.016 0.000 0.906 99 L HN 0.074 nan 8.230 nan 0.000 0.436 100 R N -0.684 119.807 120.500 -0.016 0.000 2.096 100 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 100 R C 2.218 178.527 176.300 0.015 0.000 1.127 100 R CA 1.532 57.636 56.100 0.006 0.000 0.968 100 R CB -0.331 29.995 30.300 0.042 0.000 0.861 100 R HN 0.183 nan 8.270 nan 0.000 0.440 101 F N 0.861 120.758 119.950 -0.087 0.000 2.259 101 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 101 F C 1.874 177.588 175.800 -0.143 0.000 1.088 101 F CA 0.912 58.859 58.000 -0.088 0.000 1.358 101 F CB -0.019 38.952 39.000 -0.048 0.000 1.040 101 F HN -0.058 nan 8.300 nan 0.000 0.505 102 L N -0.079 120.972 121.223 -0.287 0.000 2.072 102 L HA -0.144 4.196 4.340 -0.001 0.000 0.205 102 L C 2.081 178.788 176.870 -0.272 0.000 1.079 102 L CA 2.044 56.675 54.840 -0.348 0.000 0.752 102 L CB -0.783 41.032 42.059 -0.407 0.000 0.906 102 L HN 0.313 nan 8.230 nan 0.000 0.436 103 T N -4.000 110.434 114.554 -0.199 0.000 3.129 103 T HA 0.025 4.374 4.350 -0.001 0.000 0.251 103 T C 0.815 175.429 174.700 -0.142 0.000 1.117 103 T CA -0.296 61.724 62.100 -0.133 0.000 1.034 103 T CB 0.079 68.900 68.868 -0.079 0.000 0.968 103 T HN 0.171 nan 8.240 nan 0.000 0.526 104 K N 0.719 120.989 120.400 -0.217 0.000 3.069 104 K HA -0.221 4.098 4.320 -0.001 0.000 0.267 104 K C 1.315 177.858 176.600 -0.095 0.000 1.082 104 K CA 0.807 56.976 56.287 -0.197 0.000 0.782 104 K CB -2.392 29.997 32.500 -0.185 0.000 1.230 104 K HN 1.008 nan 8.250 nan 0.000 0.488 105 G N -0.214 108.546 108.800 -0.066 0.000 2.212 105 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.266 105 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.266 105 G C 0.009 174.891 174.900 -0.029 0.000 0.978 105 G CA 0.722 45.804 45.100 -0.031 0.000 0.632 105 G HN 0.512 nan 8.290 nan 0.000 0.537 106 E N 0.941 121.118 120.200 -0.039 0.000 2.289 106 E HA 0.479 4.828 4.350 -0.001 0.000 0.278 106 E C 0.790 177.377 176.600 -0.022 0.000 1.032 106 E CA -0.785 55.598 56.400 -0.028 0.000 0.854 106 E CB 0.379 30.061 29.700 -0.029 0.000 1.046 106 E HN 0.405 nan 8.360 nan 0.000 0.409 107 R N 3.048 123.539 120.500 -0.015 0.000 2.543 107 R HA 0.091 4.430 4.340 -0.001 0.000 0.277 107 R C -0.286 176.010 176.300 -0.006 0.000 1.074 107 R CA -0.482 55.611 56.100 -0.012 0.000 1.076 107 R CB 0.597 30.888 30.300 -0.015 0.000 0.993 107 R HN 0.487 nan 8.270 nan 0.000 0.459 108 Q N 1.457 121.256 119.800 -0.001 0.000 2.279 108 Q HA 0.238 4.578 4.340 -0.001 0.000 0.256 108 Q C -0.123 175.882 176.000 0.008 0.000 0.937 108 Q CA -0.269 55.541 55.803 0.013 0.000 0.933 108 Q CB 1.555 30.309 28.738 0.027 0.000 1.189 108 Q HN 0.631 nan 8.270 nan 0.000 0.417 109 A N 4.116 126.946 122.820 0.018 0.000 2.483 109 A HA 0.068 4.387 4.320 -0.001 0.000 0.238 109 A C 0.281 177.879 177.584 0.023 0.000 1.070 109 A CA -0.163 51.885 52.037 0.017 0.000 0.770 109 A CB -0.022 18.994 19.000 0.026 0.000 1.008 109 A HN 0.817 nan 8.150 nan 0.000 0.497 110 N N 0.077 118.786 118.700 0.015 0.000 2.508 110 N HA 0.304 5.043 4.740 -0.001 0.000 0.264 110 N C -0.612 174.946 175.510 0.080 0.000 1.216 110 N CA -0.698 52.370 53.050 0.031 0.000 0.943 110 N CB 0.334 38.829 38.487 0.014 0.000 1.113 110 N HN 0.431 nan 8.380 nan 0.000 0.447 111 L N 2.282 123.574 121.223 0.115 0.000 2.439 111 L HA 0.238 4.577 4.340 -0.001 0.000 0.261 111 L C 0.681 177.676 176.870 0.209 0.000 1.153 111 L CA -0.114 54.798 54.840 0.120 0.000 0.808 111 L CB 0.556 42.666 42.059 0.086 0.000 1.126 111 L HN 0.521 nan 8.230 nan 0.000 0.460 112 N N 0.069 118.872 118.700 0.172 0.000 2.366 112 N HA 0.111 4.851 4.740 -0.001 0.000 0.277 112 N C 0.803 176.379 175.510 0.110 0.000 1.275 112 N CA -0.430 52.777 53.050 0.261 0.000 0.964 112 N CB 0.051 38.648 38.487 0.184 0.000 1.167 112 N HN 0.518 nan 8.380 nan 0.000 0.568 113 F N 1.093 120.857 119.950 -0.311 0.000 2.069 113 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 113 F C 2.246 177.846 175.800 -0.333 0.000 1.113 113 F CA 1.740 59.251 58.000 -0.815 0.000 1.214 113 F CB -0.039 38.205 39.000 -1.259 0.000 0.978 113 F HN 0.444 nan 8.300 nan 0.000 0.474 114 K N 0.261 120.540 120.400 -0.202 0.000 2.032 114 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 114 K C 2.207 178.718 176.600 -0.150 0.000 1.048 114 K CA 1.433 57.625 56.287 -0.158 0.000 0.927 114 K CB -0.529 31.962 32.500 -0.015 0.000 0.712 114 K HN 0.364 nan 8.250 nan 0.000 0.441 115 A N 0.849 123.600 122.820 -0.116 0.000 1.902 115 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 115 A C 2.294 179.779 177.584 -0.166 0.000 1.181 115 A CA 1.854 53.823 52.037 -0.114 0.000 0.623 115 A CB -0.706 18.251 19.000 -0.072 0.000 0.818 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 A N -1.311 121.409 122.820 -0.167 0.000 1.898 116 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 116 A C 2.041 179.520 177.584 -0.174 0.000 1.181 116 A CA 1.509 53.467 52.037 -0.133 0.000 0.620 116 A CB -0.698 18.287 19.000 -0.025 0.000 0.819 116 A HN 0.656 nan 8.150 nan 0.000 0.442 117 F N 1.314 120.980 119.950 -0.473 0.000 2.171 117 F HA -0.150 4.376 4.527 -0.001 0.000 0.300 117 F C 1.883 177.540 175.800 -0.238 0.000 1.090 117 F CA 1.830 59.576 58.000 -0.424 0.000 1.293 117 F CB -0.513 38.081 39.000 -0.677 0.000 1.013 117 F HN 0.308 nan 8.300 nan 0.000 0.486 118 N N -0.797 117.787 118.700 -0.193 0.000 2.364 118 N HA -0.177 4.562 4.740 -0.001 0.000 0.183 118 N C 1.512 176.885 175.510 -0.228 0.000 1.022 118 N CA 1.444 54.377 53.050 -0.195 0.000 0.883 118 N CB -0.134 38.287 38.487 -0.110 0.000 0.965 118 N HN 0.436 nan 8.380 nan 0.000 0.438 119 T N -1.532 112.878 114.554 -0.240 0.000 3.088 119 T HA 0.080 4.430 4.350 -0.001 0.000 0.259 119 T C 0.609 175.218 174.700 -0.153 0.000 1.122 119 T CA 0.018 62.006 62.100 -0.186 0.000 1.095 119 T CB 0.049 68.781 68.868 -0.226 0.000 0.930 119 T HN -0.128 nan 8.240 nan 0.000 0.508 120 L N 3.624 124.698 121.223 -0.249 0.000 2.380 120 L HA 0.405 4.744 4.340 -0.001 0.000 0.273 120 L C 0.271 177.006 176.870 -0.225 0.000 1.138 120 L CA -0.887 53.812 54.840 -0.236 0.000 0.832 120 L CB 0.654 42.510 42.059 -0.338 0.000 1.124 120 L HN 0.471 nan 8.230 nan 0.000 0.454 121 D N 1.293 121.610 120.400 -0.138 0.000 2.304 121 D HA 0.227 4.866 4.640 -0.001 0.000 0.247 121 D C 1.012 177.245 176.300 -0.112 0.000 1.089 121 D CA -0.455 53.481 54.000 -0.107 0.000 0.910 121 D CB 0.899 41.665 40.800 -0.056 0.000 1.199 121 D HN 0.276 nan 8.370 nan 0.000 0.426 122 L N 2.081 123.247 121.223 -0.096 0.000 2.013 122 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 122 L C 1.717 178.563 176.870 -0.040 0.000 1.073 122 L CA 1.848 56.646 54.840 -0.070 0.000 0.753 122 L CB -1.007 41.026 42.059 -0.044 0.000 0.890 122 L HN 0.671 nan 8.230 nan 0.000 0.432 123 S N -0.442 115.238 115.700 -0.034 0.000 3.869 123 S HA 0.379 4.848 4.470 -0.001 0.000 0.241 123 S C 0.105 174.696 174.600 -0.016 0.000 1.363 123 S CA -0.310 57.876 58.200 -0.022 0.000 0.894 123 S CB -0.890 62.297 63.200 -0.022 0.000 1.519 123 S HN 0.384 nan 8.310 nan 0.000 0.470 124 T N -0.976 113.572 114.554 -0.009 0.000 2.952 124 T HA 0.573 4.922 4.350 -0.001 0.000 0.305 124 T C -0.214 174.500 174.700 0.024 0.000 1.064 124 T CA -0.735 61.369 62.100 0.006 0.000 1.008 124 T CB 1.310 70.180 68.868 0.003 0.000 1.078 124 T HN 0.497 nan 8.240 nan 0.000 0.459 125 S N 0.358 116.075 115.700 0.029 0.000 2.573 125 S HA 0.109 4.578 4.470 -0.001 0.000 0.277 125 S C 1.097 175.733 174.600 0.059 0.000 1.346 125 S CA -0.633 57.590 58.200 0.037 0.000 1.034 125 S CB -0.228 62.987 63.200 0.023 0.000 0.879 125 S HN 0.884 nan 8.310 nan 0.000 0.528 126 C N 3.663 123.007 119.300 0.073 0.000 2.613 126 C HA 0.559 5.019 4.460 -0.001 0.000 0.273 126 C C 1.488 176.511 174.990 0.055 0.000 1.304 126 C CA 0.029 59.102 59.018 0.092 0.000 1.702 126 C CB -2.008 25.805 27.740 0.122 0.000 1.792 126 C HN 1.278 nan 8.230 nan 0.000 0.588 127 G N 1.989 110.801 108.800 0.020 0.000 2.728 127 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.294 127 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.294 127 G C -1.711 173.103 174.900 -0.142 0.000 1.342 127 G CA -0.092 44.985 45.100 -0.039 0.000 0.866 127 G HN 0.024 nan 8.290 nan 0.000 0.534 128 P HA 0.031 nan 4.420 nan 0.000 0.225 128 P C 1.297 178.278 177.300 -0.532 0.000 1.148 128 P CA 1.482 64.289 63.100 -0.489 0.000 0.779 128 P CB -0.050 31.192 31.700 -0.764 0.000 0.780 129 F N -0.780 119.072 119.950 -0.164 0.000 2.656 129 F HA 0.116 4.642 4.527 -0.001 0.000 0.291 129 F C 1.209 176.855 175.800 -0.256 0.000 1.122 129 F CA 0.154 58.018 58.000 -0.227 0.000 1.427 129 F CB -0.198 38.627 39.000 -0.290 0.000 1.125 129 F HN -0.357 nan 8.300 nan 0.000 0.583 130 V N 3.042 122.902 119.914 -0.090 0.000 2.444 130 V HA 0.356 4.476 4.120 -0.001 0.000 0.294 130 V C -2.171 173.937 176.094 0.023 0.000 1.022 130 V CA -2.099 60.156 62.300 -0.075 0.000 0.850 130 V CB 1.621 33.358 31.823 -0.144 0.000 0.992 130 V HN -0.178 nan 8.190 nan 0.000 0.426 131 P HA 0.364 nan 4.420 nan 0.000 0.272 131 P C 0.480 177.878 177.300 0.163 0.000 1.240 131 P CA 0.964 64.119 63.100 0.091 0.000 0.791 131 P CB 0.959 32.706 31.700 0.078 0.000 0.978 132 G N 1.206 110.045 108.800 0.065 0.000 2.698 132 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.233 132 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.233 132 G C -0.872 174.053 174.900 0.041 0.000 1.352 132 G CA -0.395 44.717 45.100 0.019 0.000 0.879 132 G HN 0.659 nan 8.290 nan 0.000 0.567 133 K N 0.146 120.548 120.400 0.003 0.000 2.168 133 K HA 0.483 4.803 4.320 -0.001 0.000 0.239 133 K C 1.430 178.077 176.600 0.078 0.000 0.999 133 K CA -0.453 55.852 56.287 0.030 0.000 0.900 133 K CB 1.575 34.073 32.500 -0.004 0.000 1.111 133 K HN 0.512 nan 8.250 nan 0.000 0.452 134 K N 1.804 122.261 120.400 0.095 0.000 2.015 134 K HA -0.210 4.110 4.320 -0.001 0.000 0.216 134 K C 1.643 178.327 176.600 0.140 0.000 1.052 134 K CA 1.799 58.175 56.287 0.148 0.000 0.937 134 K CB -0.207 32.322 32.500 0.048 0.000 0.719 134 K HN 0.759 nan 8.250 nan 0.000 0.446 135 I N 1.386 121.988 120.570 0.053 0.000 2.657 135 I HA -0.244 3.925 4.170 -0.001 0.000 0.261 135 I C 0.618 176.728 176.117 -0.012 0.000 1.212 135 I CA 1.503 62.822 61.300 0.031 0.000 1.453 135 I CB -0.166 37.835 38.000 0.001 0.000 1.092 135 I HN 0.196 nan 8.210 nan 0.000 0.452 136 D N -0.254 120.092 120.400 -0.090 0.000 2.363 136 D HA -0.067 4.572 4.640 -0.001 0.000 0.226 136 D C 1.279 177.326 176.300 -0.421 0.000 1.020 136 D CA 0.853 54.700 54.000 -0.255 0.000 0.892 136 D CB 0.034 40.625 40.800 -0.348 0.000 0.900 136 D HN 0.527 nan 8.370 nan 0.000 0.531 137 H N -1.256 117.854 119.070 0.067 0.000 3.360 137 H HA 0.205 4.760 4.556 -0.001 0.000 0.262 137 H C 0.240 175.618 175.328 0.084 0.000 1.149 137 H CA 0.211 56.302 56.048 0.072 0.000 1.181 137 H CB 1.487 31.302 29.762 0.087 0.000 1.564 137 H HN -0.102 nan 8.280 nan 0.000 0.565 138 V N 1.959 121.983 119.914 0.182 0.000 2.446 138 V HA 0.167 4.287 4.120 -0.001 0.000 0.257 138 V C 0.569 176.721 176.094 0.096 0.000 1.036 138 V CA -0.386 62.010 62.300 0.161 0.000 1.196 138 V CB 0.805 32.782 31.823 0.255 0.000 1.446 138 V HN 0.013 nan 8.190 nan 0.000 0.558 139 K N 0.703 121.142 120.400 0.064 0.000 2.005 139 K HA 0.023 4.342 4.320 -0.001 0.000 0.214 139 K C 1.190 177.811 176.600 0.036 0.000 1.030 139 K CA 0.890 57.199 56.287 0.037 0.000 0.955 139 K CB -0.193 32.319 32.500 0.021 0.000 0.767 139 K HN 0.367 nan 8.250 nan 0.000 0.446 140 D N 0.198 120.616 120.400 0.030 0.000 2.826 140 D HA 0.077 4.716 4.640 -0.001 0.000 0.229 140 D C 0.770 177.086 176.300 0.028 0.000 1.091 140 D CA 0.924 54.939 54.000 0.024 0.000 1.061 140 D CB -0.724 40.087 40.800 0.018 0.000 1.155 140 D HN 0.507 nan 8.370 nan 0.000 0.450 141 G N -0.028 108.794 108.800 0.037 0.000 2.480 141 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.246 141 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.246 141 G C 0.459 175.389 174.900 0.049 0.000 1.073 141 G CA 0.586 45.710 45.100 0.042 0.000 0.643 141 G HN 0.541 nan 8.290 nan 0.000 0.525 142 V N 1.771 121.708 119.914 0.038 0.000 2.850 142 V HA 0.755 4.875 4.120 -0.001 0.000 0.315 142 V C 0.891 177.005 176.094 0.034 0.000 1.064 142 V CA -0.756 61.559 62.300 0.024 0.000 0.979 142 V CB 1.667 33.494 31.823 0.006 0.000 1.039 142 V HN 0.404 nan 8.190 nan 0.000 0.452 143 M N 3.822 123.423 119.600 0.002 0.000 2.240 143 M HA 0.225 4.704 4.480 -0.001 0.000 0.333 143 M C 0.168 176.485 176.300 0.027 0.000 1.110 143 M CA -0.247 55.060 55.300 0.012 0.000 1.173 143 M CB 0.604 33.159 32.600 -0.075 0.000 1.458 143 M HN 0.882 nan 8.290 nan 0.000 0.458 144 D N 1.393 121.837 120.400 0.074 0.000 2.376 144 D HA -0.027 4.612 4.640 -0.001 0.000 0.268 144 D C 0.472 176.784 176.300 0.019 0.000 1.252 144 D CA -0.082 53.959 54.000 0.069 0.000 1.041 144 D CB 0.407 41.298 40.800 0.151 0.000 1.109 144 D HN 0.572 nan 8.370 nan 0.000 0.552 145 Q N -1.065 118.745 119.800 0.016 0.000 2.096 145 Q HA 0.016 4.355 4.340 -0.001 0.000 0.197 145 Q C 1.924 177.910 176.000 -0.023 0.000 0.964 145 Q CA 0.995 56.791 55.803 -0.011 0.000 0.838 145 Q CB -0.284 28.450 28.738 -0.007 0.000 0.906 145 Q HN 0.419 nan 8.270 nan 0.000 0.444 146 V N 0.512 120.405 119.914 -0.036 0.000 2.307 146 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 146 V C 2.223 178.263 176.094 -0.091 0.000 1.045 146 V CA 1.633 63.890 62.300 -0.072 0.000 1.024 146 V CB -0.605 31.148 31.823 -0.117 0.000 0.651 146 V HN 0.456 nan 8.190 nan 0.000 0.449 147 L N -0.053 121.064 121.223 -0.176 0.000 2.046 147 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 147 L C 2.613 179.500 176.870 0.030 0.000 1.077 147 L CA 2.072 56.859 54.840 -0.089 0.000 0.747 147 L CB -0.672 41.342 42.059 -0.076 0.000 0.896 147 L HN 0.400 nan 8.230 nan 0.000 0.432 148 A N -0.262 122.550 122.820 -0.012 0.000 1.902 148 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 148 A C 2.270 179.859 177.584 0.008 0.000 1.181 148 A CA 1.655 53.674 52.037 -0.030 0.000 0.623 148 A CB -0.368 18.587 19.000 -0.075 0.000 0.818 148 A HN 0.364 nan 8.150 nan 0.000 0.443 149 K N -1.550 118.863 120.400 0.021 0.000 2.032 149 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 149 K C 2.116 178.787 176.600 0.117 0.000 1.048 149 K CA 1.849 58.169 56.287 0.054 0.000 0.927 149 K CB -0.333 32.190 32.500 0.039 0.000 0.712 149 K HN 0.727 nan 8.250 nan 0.000 0.441 150 H N 0.726 119.817 119.070 0.035 0.000 2.357 150 H HA 0.013 4.568 4.556 -0.001 0.000 0.301 150 H C 1.807 177.194 175.328 0.098 0.000 1.082 150 H CA 1.355 57.436 56.048 0.055 0.000 1.342 150 H CB 0.005 29.799 29.762 0.054 0.000 1.389 150 H HN 0.043 nan 8.280 nan 0.000 0.511 151 L N -0.774 120.528 121.223 0.131 0.000 2.217 151 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 151 L C 1.902 178.795 176.870 0.039 0.000 1.107 151 L CA 0.939 55.858 54.840 0.131 0.000 0.783 151 L CB -0.375 41.828 42.059 0.241 0.000 0.919 151 L HN 0.381 nan 8.230 nan 0.000 0.442 152 Y N 0.917 121.141 120.300 -0.126 0.000 2.263 152 Y HA -0.163 4.386 4.550 -0.001 0.000 0.292 152 Y C 2.514 178.392 175.900 -0.036 0.000 1.130 152 Y CA 1.384 59.402 58.100 -0.137 0.000 1.179 152 Y CB 0.071 38.442 38.460 -0.149 0.000 0.998 152 Y HN -0.044 nan 8.280 nan 0.000 0.532 153 K N -0.794 119.592 120.400 -0.024 0.000 2.025 153 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 153 K C 2.184 178.697 176.600 -0.145 0.000 1.049 153 K CA 1.459 57.681 56.287 -0.108 0.000 0.933 153 K CB -0.570 31.893 32.500 -0.062 0.000 0.714 153 K HN 0.332 nan 8.250 nan 0.000 0.438 154 C N 0.294 119.515 119.300 -0.132 0.000 2.432 154 C HA -0.135 4.324 4.460 -0.001 0.000 0.277 154 C C 2.348 177.349 174.990 0.018 0.000 1.249 154 C CA 0.172 59.149 59.018 -0.068 0.000 1.725 154 C CB -0.973 26.739 27.740 -0.046 0.000 2.028 154 C HN 0.665 nan 8.230 nan 0.000 0.477 155 W N 1.153 122.363 121.300 -0.149 0.000 2.363 155 W HA -0.148 4.512 4.660 -0.001 0.000 0.296 155 W C 2.400 178.787 176.519 -0.220 0.000 1.212 155 W CA 1.599 58.862 57.345 -0.136 0.000 1.260 155 W CB -0.375 28.988 29.460 -0.163 0.000 1.131 155 W HN 0.290 nan 8.180 nan 0.000 0.530 156 S N 0.437 115.998 115.700 -0.232 0.000 2.355 156 S HA -0.179 4.290 4.470 -0.001 0.000 0.222 156 S C 1.802 176.247 174.600 -0.258 0.000 1.031 156 S CA 1.615 59.617 58.200 -0.331 0.000 0.993 156 S CB -0.691 62.245 63.200 -0.441 0.000 0.859 156 S HN 0.078 nan 8.310 nan 0.000 0.453 157 V N 2.054 121.846 119.914 -0.203 0.000 2.255 157 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 157 V C 2.644 178.625 176.094 -0.187 0.000 1.051 157 V CA 1.863 64.064 62.300 -0.165 0.000 1.018 157 V CB -1.215 30.530 31.823 -0.130 0.000 0.641 157 V HN 0.546 nan 8.190 nan 0.000 0.445 158 A N 0.086 122.782 122.820 -0.206 0.000 1.940 158 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 158 A C 1.940 179.336 177.584 -0.313 0.000 1.176 158 A CA 2.362 54.257 52.037 -0.236 0.000 0.631 158 A CB -0.875 17.991 19.000 -0.223 0.000 0.814 158 A HN 0.675 nan 8.150 nan 0.000 0.446 159 N N -0.148 118.304 118.700 -0.414 0.000 2.515 159 N HA -0.058 4.681 4.740 -0.001 0.000 0.185 159 N C 1.440 176.801 175.510 -0.248 0.000 1.109 159 N CA 0.937 53.749 53.050 -0.395 0.000 0.903 159 N CB 0.013 38.202 38.487 -0.497 0.000 0.969 159 N HN 0.602 nan 8.380 nan 0.000 0.450 160 S N -1.462 114.113 115.700 -0.208 0.000 2.575 160 S HA 0.261 4.730 4.470 -0.001 0.000 0.215 160 S C 1.540 176.060 174.600 -0.133 0.000 0.966 160 S CA 0.230 58.341 58.200 -0.150 0.000 0.911 160 S CB 0.338 63.460 63.200 -0.131 0.000 0.780 160 S HN 0.322 nan 8.310 nan 0.000 0.514 161 G N 1.157 109.867 108.800 -0.151 0.000 2.176 161 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 161 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 161 G C -0.068 174.765 174.900 -0.111 0.000 0.979 161 G CA 0.166 45.190 45.100 -0.128 0.000 0.641 161 G HN 0.579 nan 8.290 nan 0.000 0.530 162 K N 0.755 121.086 120.400 -0.114 0.000 2.144 162 K HA 0.669 4.988 4.320 -0.001 0.000 0.270 162 K C 0.851 177.386 176.600 -0.109 0.000 1.005 162 K CA 0.004 56.229 56.287 -0.103 0.000 0.932 162 K CB 1.377 33.816 32.500 -0.103 0.000 1.021 162 K HN 0.474 nan 8.250 nan 0.000 0.462 163 A N 2.704 125.465 122.820 -0.099 0.000 2.406 163 A HA 0.267 4.586 4.320 -0.001 0.000 0.243 163 A C -0.160 177.352 177.584 -0.120 0.000 1.082 163 A CA -0.258 51.724 52.037 -0.093 0.000 0.786 163 A CB 0.072 19.029 19.000 -0.072 0.000 1.029 163 A HN 0.559 nan 8.150 nan 0.000 0.495 164 L N 0.017 121.192 121.223 -0.080 0.000 2.416 164 L HA 0.369 4.708 4.340 -0.001 0.000 0.263 164 L C 0.123 176.973 176.870 -0.033 0.000 1.065 164 L CA -0.486 54.315 54.840 -0.065 0.000 0.798 164 L CB 0.513 42.592 42.059 0.035 0.000 1.267 164 L HN 0.715 nan 8.230 nan 0.000 0.467 165 H N -0.755 118.428 119.070 0.188 0.000 2.878 165 H HA 0.078 4.633 4.556 -0.001 0.000 0.290 165 H C -0.428 175.109 175.328 0.349 0.000 1.065 165 H CA 0.274 56.505 56.048 0.305 0.000 1.477 165 H CB -0.011 30.044 29.762 0.488 0.000 1.484 165 H HN 0.425 nan 8.280 nan 0.000 0.504 166 H N 5.836 125.087 119.070 0.302 0.000 2.998 166 H HA 0.172 4.728 4.556 -0.001 0.000 0.241 166 H C -0.492 174.988 175.328 0.253 0.000 1.852 166 H CA -0.373 55.808 56.048 0.221 0.000 1.419 166 H CB -0.331 29.578 29.762 0.244 0.000 1.793 166 H HN 0.508 nan 8.280 nan 0.000 0.553 167 I N 3.720 124.414 120.570 0.206 0.000 2.569 167 I HA 0.206 4.375 4.170 -0.001 0.000 0.296 167 I C -0.970 175.044 176.117 -0.173 0.000 1.028 167 I CA -0.815 60.547 61.300 0.103 0.000 1.082 167 I CB 1.765 39.843 38.000 0.130 0.000 1.264 167 I HN 0.382 nan 8.210 nan 0.000 0.429 168 Y N 2.746 123.052 120.300 0.011 0.000 2.633 168 Y HA 0.706 5.255 4.550 -0.001 0.000 0.339 168 Y C 0.257 176.055 175.900 -0.170 0.000 1.045 168 Y CA -1.033 57.062 58.100 -0.009 0.000 1.098 168 Y CB 1.642 40.199 38.460 0.161 0.000 1.296 168 Y HN 0.539 nan 8.280 nan 0.000 0.494 169 A N 0.579 123.397 122.820 -0.003 0.000 2.288 169 A HA 0.538 4.857 4.320 -0.001 0.000 0.320 169 A C -0.712 176.766 177.584 -0.177 0.000 1.217 169 A CA -0.586 51.373 52.037 -0.129 0.000 0.840 169 A CB 0.175 19.102 19.000 -0.122 0.000 1.179 169 A HN 0.869 nan 8.150 nan 0.000 0.504 170 C N 2.356 121.502 119.300 -0.258 0.000 2.459 170 C HA 0.887 5.346 4.460 -0.001 0.000 0.374 170 C C 0.856 175.706 174.990 -0.234 0.000 1.241 170 C CA 1.090 59.893 59.018 -0.357 0.000 2.352 170 C CB 0.157 27.663 27.740 -0.390 0.000 2.490 170 C HN 1.373 nan 8.230 nan 0.000 0.583 171 G N 3.625 112.284 108.800 -0.234 0.000 2.451 171 G HA2 0.431 4.390 3.960 -0.001 0.000 0.292 171 G HA3 0.431 4.390 3.960 -0.001 0.000 0.292 171 G C -1.999 172.836 174.900 -0.108 0.000 1.427 171 G CA -0.749 44.270 45.100 -0.136 0.000 0.792 171 G HN 0.811 nan 8.290 nan 0.000 0.498 172 L N 0.771 121.960 121.223 -0.056 0.000 2.289 172 L HA 0.457 4.796 4.340 -0.001 0.000 0.285 172 L C 0.652 177.521 176.870 -0.002 0.000 1.049 172 L CA -0.890 53.936 54.840 -0.024 0.000 0.804 172 L CB 1.699 43.753 42.059 -0.009 0.000 1.195 172 L HN 0.647 nan 8.230 nan 0.000 0.428 173 K N 2.041 122.453 120.400 0.020 0.000 2.447 173 K HA -0.036 4.283 4.320 -0.001 0.000 0.281 173 K C -0.317 176.305 176.600 0.037 0.000 1.031 173 K CA -0.163 56.145 56.287 0.036 0.000 1.019 173 K CB 0.477 33.013 32.500 0.059 0.000 0.918 173 K HN 0.363 nan 8.250 nan 0.000 0.476 174 D N 4.642 125.069 120.400 0.045 0.000 2.441 174 D HA 0.098 4.738 4.640 -0.001 0.000 0.221 174 D C -0.989 175.406 176.300 0.158 0.000 1.156 174 D CA -0.137 53.909 54.000 0.078 0.000 0.896 174 D CB 0.267 41.096 40.800 0.048 0.000 1.028 174 D HN 0.676 nan 8.370 nan 0.000 0.509 175 E N 2.060 122.322 120.200 0.102 0.000 2.445 175 E HA 0.396 4.745 4.350 -0.001 0.000 0.279 175 E C -1.083 175.360 176.600 -0.261 0.000 1.018 175 E CA -1.004 55.409 56.400 0.022 0.000 0.816 175 E CB 0.726 30.420 29.700 -0.010 0.000 1.356 175 E HN 0.158 nan 8.360 nan 0.000 0.462 176 L N 1.449 122.373 121.223 -0.498 0.000 2.292 176 L HA 0.535 4.875 4.340 -0.001 0.000 0.284 176 L C 0.101 176.814 176.870 -0.262 0.000 1.065 176 L CA -0.754 53.728 54.840 -0.597 0.000 0.806 176 L CB 0.627 42.140 42.059 -0.911 0.000 1.175 176 L HN 0.379 nan 8.230 nan 0.000 0.431 177 R N 2.769 123.217 120.500 -0.088 0.000 2.795 177 R HA 0.546 4.885 4.340 -0.001 0.000 0.275 177 R C -2.596 173.804 176.300 0.166 0.000 0.981 177 R CA -2.245 53.902 56.100 0.079 0.000 0.917 177 R CB 1.760 32.060 30.300 0.000 0.000 1.202 177 R HN 0.226 nan 8.270 nan 0.000 0.469 178 P HA 0.007 nan 4.420 nan 0.000 0.272 178 P C 0.081 177.331 177.300 -0.083 0.000 1.254 178 P CA -0.553 62.453 63.100 -0.157 0.000 0.795 178 P CB 0.481 32.063 31.700 -0.196 0.000 1.022 179 L N 1.942 123.101 121.223 -0.106 0.000 2.437 179 L HA 0.214 4.553 4.340 -0.001 0.000 0.243 179 L C -0.438 176.406 176.870 -0.043 0.000 1.346 179 L CA 0.812 55.620 54.840 -0.053 0.000 1.233 179 L CB -2.214 39.818 42.059 -0.044 0.000 1.436 179 L HN 0.181 nan 8.230 nan 0.000 0.416 186 K N 0.955 121.375 120.400 0.034 0.000 2.350 186 K HA 0.484 4.803 4.320 -0.001 0.000 0.279 186 K C -0.533 176.098 176.600 0.051 0.000 1.027 186 K CA 0.247 56.564 56.287 0.050 0.000 0.969 186 K CB 0.816 33.349 32.500 0.055 0.000 0.954 186 K HN 0.229 nan 8.250 nan 0.000 0.474 187 K N 2.987 123.427 120.400 0.066 0.000 2.550 187 K HA 0.263 4.582 4.320 -0.001 0.000 0.252 187 K C -0.998 175.656 176.600 0.090 0.000 0.943 187 K CA -0.609 55.715 56.287 0.061 0.000 0.806 187 K CB 1.788 34.313 32.500 0.041 0.000 1.289 187 K HN 0.476 nan 8.250 nan 0.000 0.435 188 R N 2.627 123.184 120.500 0.095 0.000 2.522 188 R HA 0.156 4.495 4.340 -0.001 0.000 0.284 188 R C -0.108 176.266 176.300 0.122 0.000 1.032 188 R CA -0.051 56.130 56.100 0.135 0.000 1.049 188 R CB 0.072 30.446 30.300 0.124 0.000 0.956 188 R HN 0.369 nan 8.270 nan 0.000 0.422 189 L N 3.180 124.508 121.223 0.174 0.000 2.399 189 L HA 0.363 4.702 4.340 -0.001 0.000 0.265 189 L C 0.287 177.205 176.870 0.079 0.000 1.089 189 L CA -0.730 54.145 54.840 0.058 0.000 0.802 189 L CB 0.721 42.754 42.059 -0.044 0.000 1.180 189 L HN 0.372 nan 8.230 nan 0.000 0.454 190 L N 1.021 122.199 121.223 -0.076 0.000 2.275 190 L HA 0.218 4.557 4.340 -0.001 0.000 0.288 190 L C -1.257 175.504 176.870 -0.182 0.000 1.046 190 L CA -0.105 54.721 54.840 -0.023 0.000 0.805 190 L CB 0.948 42.985 42.059 -0.036 0.000 1.193 190 L HN 0.534 nan 8.230 nan 0.000 0.426 191 W N 3.423 124.693 121.300 -0.050 0.000 2.351 191 W HA 0.397 5.056 4.660 -0.001 0.000 0.320 191 W C 0.645 177.245 176.519 0.136 0.000 0.947 191 W CA -0.676 56.620 57.345 -0.081 0.000 1.565 191 W CB 1.370 30.615 29.460 -0.358 0.000 1.409 191 W HN 0.483 nan 8.180 nan 0.000 0.399 192 G N 1.965 110.913 108.800 0.246 0.000 2.439 192 G HA2 0.206 4.165 3.960 -0.001 0.000 0.298 192 G HA3 0.206 4.165 3.960 -0.001 0.000 0.298 192 G C 0.005 175.073 174.900 0.279 0.000 1.044 192 G CA -0.371 44.859 45.100 0.217 0.000 1.168 192 G HN 0.537 nan 8.290 nan 0.000 0.433 193 C N 3.346 122.845 119.300 0.331 0.000 2.657 193 C HA 0.155 4.615 4.460 -0.001 0.000 0.420 193 C C 1.031 176.046 174.990 0.043 0.000 1.323 193 C CA -0.439 58.664 59.018 0.142 0.000 1.894 193 C CB -0.257 27.609 27.740 0.211 0.000 2.681 193 C HN 0.839 nan 8.230 nan 0.000 0.613 194 D N 3.210 123.594 120.400 -0.027 0.000 2.425 194 D HA 0.028 4.667 4.640 -0.001 0.000 0.247 194 D C 0.920 177.336 176.300 0.194 0.000 1.147 194 D CA 0.107 54.176 54.000 0.116 0.000 0.879 194 D CB 1.117 42.063 40.800 0.244 0.000 1.179 194 D HN 0.416 nan 8.370 nan 0.000 0.456 195 V N 4.149 124.203 119.914 0.234 0.000 2.568 195 V HA -0.083 4.036 4.120 -0.001 0.000 0.253 195 V C 1.844 178.127 176.094 0.314 0.000 1.072 195 V CA 2.516 64.969 62.300 0.256 0.000 1.084 195 V CB -0.764 31.216 31.823 0.262 0.000 0.676 195 V HN 0.798 nan 8.190 nan 0.000 0.469 196 G N -0.878 108.150 108.800 0.380 0.000 2.408 196 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.217 196 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.217 196 G C 1.613 176.669 174.900 0.260 0.000 1.150 196 G CA 1.088 46.371 45.100 0.305 0.000 0.776 196 G HN 0.448 nan 8.290 nan 0.000 0.542 197 V N 1.434 121.490 119.914 0.238 0.000 2.427 197 V HA -0.075 4.044 4.120 -0.001 0.000 0.248 197 V C 3.288 179.511 176.094 0.216 0.000 1.051 197 V CA 1.844 64.261 62.300 0.195 0.000 1.048 197 V CB -0.643 31.275 31.823 0.159 0.000 0.666 197 V HN 0.457 nan 8.190 nan 0.000 0.456 198 A N 0.036 122.982 122.820 0.210 0.000 1.877 198 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 198 A C 2.372 180.084 177.584 0.214 0.000 1.186 198 A CA 2.192 54.344 52.037 0.193 0.000 0.620 198 A CB -0.679 18.405 19.000 0.141 0.000 0.822 198 A HN 0.348 nan 8.150 nan 0.000 0.443 199 V N -0.899 119.158 119.914 0.238 0.000 2.358 199 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 199 V C 2.634 178.934 176.094 0.344 0.000 1.047 199 V CA 1.959 64.406 62.300 0.244 0.000 1.035 199 V CB -1.244 30.743 31.823 0.275 0.000 0.658 199 V HN 0.700 nan 8.190 nan 0.000 0.452 200 C N 0.421 119.943 119.300 0.370 0.000 2.446 200 C HA -0.021 4.439 4.460 -0.001 0.000 0.277 200 C C 3.115 178.236 174.990 0.218 0.000 1.275 200 C CA 0.777 59.988 59.018 0.322 0.000 1.727 200 C CB -1.281 26.575 27.740 0.192 0.000 2.010 200 C HN 0.625 nan 8.230 nan 0.000 0.486 201 A N 0.428 123.404 122.820 0.260 0.000 1.930 201 A HA 0.155 4.474 4.320 -0.001 0.000 0.217 201 A C 2.347 180.221 177.584 0.482 0.000 1.175 201 A CA 1.778 54.014 52.037 0.332 0.000 0.627 201 A CB -0.789 18.508 19.000 0.495 0.000 0.815 201 A HN 0.548 nan 8.150 nan 0.000 0.443 202 A N 0.036 123.162 122.820 0.510 0.000 1.940 202 A HA 0.130 4.450 4.320 -0.001 0.000 0.219 202 A C 2.451 180.242 177.584 0.344 0.000 1.176 202 A CA 2.018 54.380 52.037 0.542 0.000 0.631 202 A CB -0.910 18.272 19.000 0.304 0.000 0.814 202 A HN 1.038 nan 8.150 nan 0.000 0.446 203 A N -0.837 122.139 122.820 0.261 0.000 1.972 203 A HA 0.058 4.378 4.320 -0.001 0.000 0.219 203 A C 2.146 179.781 177.584 0.085 0.000 1.169 203 A CA 1.810 53.976 52.037 0.216 0.000 0.635 203 A CB -0.561 18.666 19.000 0.379 0.000 0.810 203 A HN 0.393 nan 8.150 nan 0.000 0.446 204 V N -2.337 117.549 119.914 -0.046 0.000 2.599 204 V HA 0.002 4.121 4.120 -0.001 0.000 0.245 204 V C 1.669 177.524 176.094 -0.398 0.000 1.046 204 V CA 1.263 63.371 62.300 -0.320 0.000 1.065 204 V CB -0.580 30.873 31.823 -0.616 0.000 0.703 204 V HN 0.527 nan 8.190 nan 0.000 0.464 205 F N -1.514 118.351 119.950 -0.141 0.000 2.704 205 F HA 0.277 4.803 4.527 -0.001 0.000 0.304 205 F C 2.034 177.594 175.800 -0.400 0.000 1.094 205 F CA -0.229 57.497 58.000 -0.457 0.000 1.275 205 F CB -0.542 37.817 39.000 -1.069 0.000 1.073 205 F HN 0.176 nan 8.300 nan 0.000 0.586 206 H N 0.807 119.911 119.070 0.056 0.000 2.321 206 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 206 H C 1.618 177.049 175.328 0.173 0.000 1.087 206 H CA 1.756 57.938 56.048 0.225 0.000 1.319 206 H CB 0.106 30.037 29.762 0.282 0.000 1.379 206 H HN 0.102 nan 8.280 nan 0.000 0.501 207 N N 1.002 119.834 118.700 0.219 0.000 2.043 207 N HA -0.160 4.579 4.740 -0.001 0.000 0.193 207 N C 2.135 177.718 175.510 0.123 0.000 1.037 207 N CA 1.145 54.295 53.050 0.166 0.000 0.851 207 N CB -0.573 37.990 38.487 0.126 0.000 1.027 207 N HN 0.341 nan 8.380 nan 0.000 0.422 208 I N 0.811 121.426 120.570 0.076 0.000 2.361 208 I HA -0.174 3.996 4.170 -0.001 0.000 0.251 208 I C 1.820 177.956 176.117 0.032 0.000 1.133 208 I CA 0.994 62.325 61.300 0.052 0.000 1.413 208 I CB -0.381 37.651 38.000 0.054 0.000 1.073 208 I HN 0.105 nan 8.210 nan 0.000 0.424 209 C N -0.620 118.683 119.300 0.004 0.000 2.495 209 C HA -0.045 4.415 4.460 -0.001 0.000 0.275 209 C C 2.518 177.518 174.990 0.017 0.000 1.392 209 C CA 0.259 59.280 59.018 0.005 0.000 1.766 209 C CB -1.420 26.338 27.740 0.029 0.000 1.933 209 C HN 0.641 nan 8.230 nan 0.000 0.519 210 Y N 2.152 122.373 120.300 -0.132 0.000 2.220 210 Y HA -0.085 4.464 4.550 -0.001 0.000 0.291 210 Y C 2.403 178.289 175.900 -0.024 0.000 1.129 210 Y CA 1.801 59.831 58.100 -0.118 0.000 1.161 210 Y CB -0.363 38.024 38.460 -0.122 0.000 0.997 210 Y HN 0.167 nan 8.280 nan 0.000 0.522 211 K N 0.009 120.398 120.400 -0.019 0.000 2.148 211 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 211 K C 1.983 178.546 176.600 -0.062 0.000 1.050 211 K CA 1.388 57.632 56.287 -0.071 0.000 0.942 211 K CB -0.237 32.275 32.500 0.018 0.000 0.724 211 K HN 0.390 nan 8.250 nan 0.000 0.446 212 L N 0.610 121.826 121.223 -0.011 0.000 2.109 212 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 212 L C 2.492 179.366 176.870 0.007 0.000 1.086 212 L CA 1.206 56.076 54.840 0.049 0.000 0.760 212 L CB -0.309 41.794 42.059 0.072 0.000 0.910 212 L HN 0.169 nan 8.230 nan 0.000 0.437 213 K N 0.151 120.512 120.400 -0.065 0.000 2.147 213 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 213 K C 2.110 178.641 176.600 -0.115 0.000 1.049 213 K CA 1.170 57.408 56.287 -0.082 0.000 0.936 213 K CB 0.077 32.528 32.500 -0.082 0.000 0.722 213 K HN 0.196 nan 8.250 nan 0.000 0.446 214 M N 0.197 119.682 119.600 -0.192 0.000 2.374 214 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 214 M C 1.720 178.004 176.300 -0.027 0.000 1.067 214 M CA 0.868 56.078 55.300 -0.151 0.000 1.103 214 M CB 0.093 32.575 32.600 -0.198 0.000 1.402 214 M HN 0.036 nan 8.290 nan 0.000 0.444 215 V N -0.017 119.922 119.914 0.043 0.000 3.276 215 V HA 0.269 4.388 4.120 -0.001 0.000 0.319 215 V C 1.934 178.134 176.094 0.177 0.000 1.427 215 V CA 0.469 62.894 62.300 0.209 0.000 1.102 215 V CB 0.074 32.060 31.823 0.272 0.000 1.020 215 V HN 0.341 nan 8.190 nan 0.000 0.456 216 A N 1.706 124.556 122.820 0.050 0.000 1.940 216 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 216 A C 2.187 179.788 177.584 0.028 0.000 1.176 216 A CA 2.125 54.188 52.037 0.044 0.000 0.631 216 A CB -0.429 18.575 19.000 0.008 0.000 0.814 216 A HN 0.742 nan 8.150 nan 0.000 0.446 217 R N -1.786 118.620 120.500 -0.157 0.000 2.152 217 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 217 R C 1.396 177.618 176.300 -0.131 0.000 1.117 217 R CA 1.821 57.758 56.100 -0.270 0.000 0.981 217 R CB -0.649 29.356 30.300 -0.492 0.000 0.870 217 R HN 0.441 nan 8.270 nan 0.000 0.451 218 F N 1.207 121.251 119.950 0.155 0.000 2.473 218 F HA 0.308 4.834 4.527 -0.001 0.000 0.294 218 F C 1.827 177.609 175.800 -0.030 0.000 1.103 218 F CA 0.688 58.757 58.000 0.116 0.000 1.442 218 F CB -0.556 38.496 39.000 0.087 0.000 1.097 218 F HN 0.377 nan 8.300 nan 0.000 0.547 219 G N 1.037 109.927 108.800 0.150 0.000 2.641 219 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 219 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 219 G C -1.767 172.828 174.900 -0.509 0.000 1.315 219 G CA -0.221 44.736 45.100 -0.238 0.000 0.907 219 G HN 0.142 nan 8.290 nan 0.000 0.572 220 P HA 0.059 nan 4.420 nan 0.000 0.218 220 P C 1.044 178.063 177.300 -0.469 0.000 1.149 220 P CA 0.914 63.365 63.100 -1.081 0.000 0.817 220 P CB 0.021 30.608 31.700 -1.855 0.000 0.785 221 I N -0.061 120.365 120.570 -0.239 0.000 2.483 221 I HA 0.047 4.216 4.170 -0.001 0.000 0.291 221 I C 1.422 177.544 176.117 0.009 0.000 1.112 221 I CA -0.208 61.068 61.300 -0.039 0.000 1.350 221 I CB 0.620 38.645 38.000 0.041 0.000 1.419 221 I HN -0.073 nan 8.210 nan 0.000 0.523 222 A N 6.472 129.329 122.820 0.061 0.000 2.208 222 A HA 0.118 4.437 4.320 -0.001 0.000 0.209 222 A C 0.937 178.485 177.584 -0.059 0.000 1.161 222 A CA -0.015 52.104 52.037 0.138 0.000 0.782 222 A CB -0.164 19.090 19.000 0.424 0.000 0.816 222 A HN 0.497 nan 8.150 nan 0.000 0.477 223 V N 0.462 120.154 119.914 -0.369 0.000 2.509 223 V HA 0.370 4.489 4.120 -0.001 0.000 0.297 223 V C 1.537 177.560 176.094 -0.119 0.000 1.014 223 V CA 1.346 63.354 62.300 -0.487 0.000 1.127 223 V CB -0.208 31.357 31.823 -0.429 0.000 0.925 223 V HN 0.996 nan 8.190 nan 0.000 0.480 224 G N 3.444 112.243 108.800 -0.002 0.000 2.231 224 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.206 224 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.206 224 G C 0.169 175.093 174.900 0.040 0.000 0.996 224 G CA -0.046 45.071 45.100 0.028 0.000 0.645 224 G HN 0.833 nan 8.290 nan 0.000 0.498 225 V N 1.474 121.429 119.914 0.068 0.000 2.999 225 V HA 0.442 4.561 4.120 -0.001 0.000 0.307 225 V C -0.029 176.086 176.094 0.035 0.000 1.084 225 V CA 0.804 63.128 62.300 0.039 0.000 1.155 225 V CB 1.646 33.504 31.823 0.059 0.000 0.975 225 V HN 0.336 nan 8.190 nan 0.000 0.490 226 D N 5.347 125.747 120.400 -0.000 0.000 2.461 226 D HA 0.256 4.895 4.640 -0.001 0.000 0.240 226 D C 0.542 176.842 176.300 -0.000 0.000 1.094 226 D CA -0.470 53.532 54.000 0.003 0.000 0.868 226 D CB 1.169 41.967 40.800 -0.003 0.000 1.062 226 D HN 0.427 nan 8.370 nan 0.000 0.530 227 M N 2.089 121.694 119.600 0.008 0.000 2.722 227 M HA -0.032 4.447 4.480 -0.001 0.000 0.238 227 M C 1.237 177.562 176.300 0.042 0.000 1.098 227 M CA 0.553 55.871 55.300 0.030 0.000 1.062 227 M CB -0.559 32.055 32.600 0.024 0.000 1.573 227 M HN 0.245 nan 8.290 nan 0.000 0.531 228 T N -0.445 114.123 114.554 0.024 0.000 3.044 228 T HA 0.118 4.467 4.350 -0.001 0.000 0.260 228 T C 0.841 175.553 174.700 0.020 0.000 1.019 228 T CA 0.128 62.243 62.100 0.026 0.000 0.921 228 T CB 0.341 69.219 68.868 0.018 0.000 1.053 228 T HN 0.535 nan 8.240 nan 0.000 0.533 229 S N -0.385 115.323 115.700 0.012 0.000 2.855 229 S HA 0.533 5.003 4.470 -0.001 0.000 0.308 229 S C 0.991 175.590 174.600 -0.003 0.000 1.077 229 S CA -0.888 57.313 58.200 0.001 0.000 0.896 229 S CB 0.897 64.090 63.200 -0.011 0.000 1.339 229 S HN -0.021 nan 8.310 nan 0.000 0.602 230 R N 0.646 121.137 120.500 -0.014 0.000 2.237 230 R HA -0.033 4.306 4.340 -0.001 0.000 0.219 230 R C 1.028 177.293 176.300 -0.059 0.000 1.080 230 R CA 0.946 57.035 56.100 -0.017 0.000 0.995 230 R CB -0.985 29.306 30.300 -0.016 0.000 0.875 230 R HN 0.649 nan 8.270 nan 0.000 0.462 231 D N 0.415 120.764 120.400 -0.086 0.000 2.133 231 D HA -0.159 4.480 4.640 -0.001 0.000 0.192 231 D C 1.937 178.129 176.300 -0.180 0.000 1.001 231 D CA 1.182 55.096 54.000 -0.144 0.000 0.844 231 D CB -0.176 40.555 40.800 -0.116 0.000 0.944 231 D HN -0.025 nan 8.370 nan 0.000 0.447 232 V N 1.005 120.836 119.914 -0.139 0.000 2.324 232 V HA -0.282 3.837 4.120 -0.001 0.000 0.250 232 V C 1.728 177.654 176.094 -0.281 0.000 1.060 232 V CA 2.178 64.347 62.300 -0.219 0.000 1.042 232 V CB -0.602 31.179 31.823 -0.071 0.000 0.650 232 V HN 0.135 nan 8.190 nan 0.000 0.450 233 D N 0.024 120.363 120.400 -0.101 0.000 2.117 233 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 233 D C 2.085 178.319 176.300 -0.111 0.000 0.987 233 D CA 1.529 55.515 54.000 -0.023 0.000 0.829 233 D CB -0.344 40.525 40.800 0.115 0.000 0.961 233 D HN 0.415 nan 8.370 nan 0.000 0.460 234 V N 0.148 119.991 119.914 -0.119 0.000 2.667 234 V HA -0.121 3.998 4.120 -0.001 0.000 0.252 234 V C 1.779 177.794 176.094 -0.131 0.000 1.065 234 V CA 1.074 63.321 62.300 -0.089 0.000 1.083 234 V CB -0.418 31.349 31.823 -0.093 0.000 0.692 234 V HN 0.217 nan 8.190 nan 0.000 0.468 235 I N -0.121 120.263 120.570 -0.310 0.000 2.179 235 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 235 I C 2.462 178.294 176.117 -0.475 0.000 1.088 235 I CA 2.239 63.217 61.300 -0.536 0.000 1.357 235 I CB -0.194 37.295 38.000 -0.853 0.000 1.051 235 I HN 0.288 nan 8.210 nan 0.000 0.409 236 I N 0.508 120.720 120.570 -0.596 0.000 2.233 236 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 236 I C 2.139 178.025 176.117 -0.385 0.000 1.093 236 I CA 1.031 61.906 61.300 -0.708 0.000 1.380 236 I CB -0.517 36.704 38.000 -1.299 0.000 1.067 236 I HN 0.276 nan 8.210 nan 0.000 0.413 237 N N 1.242 119.814 118.700 -0.213 0.000 2.104 237 N HA -0.233 4.506 4.740 -0.001 0.000 0.190 237 N C 1.617 177.125 175.510 -0.003 0.000 1.024 237 N CA 1.431 54.458 53.050 -0.038 0.000 0.853 237 N CB -0.753 37.754 38.487 0.033 0.000 1.008 237 N HN 0.315 nan 8.380 nan 0.000 0.424 238 N N 0.865 119.568 118.700 0.005 0.000 2.120 238 N HA -0.022 4.717 4.740 -0.001 0.000 0.188 238 N C 1.695 177.240 175.510 0.058 0.000 1.024 238 N CA 0.707 53.794 53.050 0.062 0.000 0.852 238 N CB -0.248 38.324 38.487 0.142 0.000 1.003 238 N HN 0.207 nan 8.380 nan 0.000 0.424 239 L N -0.407 120.830 121.223 0.024 0.000 2.046 239 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 239 L C 1.962 178.984 176.870 0.255 0.000 1.077 239 L CA 1.655 56.547 54.840 0.086 0.000 0.747 239 L CB -0.782 41.193 42.059 -0.140 0.000 0.896 239 L HN 0.397 nan 8.230 nan 0.000 0.432 240 T N -4.231 110.421 114.554 0.164 0.000 3.169 240 T HA -0.009 4.340 4.350 -0.001 0.000 0.250 240 T C 1.767 176.550 174.700 0.138 0.000 1.111 240 T CA 0.514 62.760 62.100 0.243 0.000 1.010 240 T CB -0.117 68.867 68.868 0.194 0.000 0.984 240 T HN 0.369 nan 8.240 nan 0.000 0.537 241 S N 0.774 116.532 115.700 0.097 0.000 2.428 241 S HA 0.126 4.595 4.470 -0.001 0.000 0.230 241 S C 1.722 176.353 174.600 0.052 0.000 1.014 241 S CA 0.287 58.526 58.200 0.065 0.000 0.957 241 S CB -0.147 63.081 63.200 0.048 0.000 0.784 241 S HN 0.469 nan 8.310 nan 0.000 0.499 242 K N 0.284 120.720 120.400 0.059 0.000 2.450 242 K HA 0.601 4.921 4.320 -0.001 0.000 0.206 242 K C 0.124 176.736 176.600 0.020 0.000 1.148 242 K CA 0.531 56.839 56.287 0.035 0.000 1.014 242 K CB 1.577 34.094 32.500 0.028 0.000 0.966 242 K HN 0.451 nan 8.250 nan 0.000 0.566 243 A N -0.412 122.421 122.820 0.022 0.000 2.593 243 A HA 0.558 4.877 4.320 -0.001 0.000 0.290 243 A C -0.382 177.108 177.584 -0.156 0.000 1.126 243 A CA -0.442 51.545 52.037 -0.083 0.000 0.695 243 A CB 1.231 20.143 19.000 -0.146 0.000 1.290 243 A HN 0.022 nan 8.150 nan 0.000 0.414 244 S N -0.617 114.903 115.700 -0.300 0.000 2.819 244 S HA 0.336 4.805 4.470 -0.001 0.000 0.249 244 S C -0.576 173.659 174.600 -0.609 0.000 1.030 244 S CA -0.258 57.761 58.200 -0.300 0.000 1.052 244 S CB -0.012 63.145 63.200 -0.072 0.000 1.017 244 S HN 0.600 nan 8.310 nan 0.000 0.576 245 D N 0.712 120.560 120.400 -0.920 0.000 2.575 245 D HA 0.659 5.298 4.640 -0.001 0.000 0.236 245 D C -1.189 174.466 176.300 -1.076 0.000 1.075 245 D CA -0.224 53.323 54.000 -0.755 0.000 0.860 245 D CB 1.805 42.429 40.800 -0.293 0.000 1.475 245 D HN 0.167 nan 8.370 nan 0.000 0.474 246 F N -0.146 119.832 119.950 0.046 0.000 2.664 246 F HA 0.542 5.069 4.527 -0.001 0.000 0.317 246 F C -0.544 175.295 175.800 0.066 0.000 1.108 246 F CA -0.999 57.027 58.000 0.045 0.000 0.957 246 F CB 1.992 40.990 39.000 -0.004 0.000 1.365 246 F HN -0.023 nan 8.300 nan 0.000 0.475 247 L N 1.254 122.642 121.223 0.276 0.000 2.431 247 L HA 0.618 4.957 4.340 -0.001 0.000 0.266 247 L C -1.768 175.176 176.870 0.124 0.000 0.978 247 L CA -0.481 54.488 54.840 0.215 0.000 0.822 247 L CB 1.956 44.176 42.059 0.268 0.000 1.310 247 L HN 0.759 nan 8.230 nan 0.000 0.409 248 C N 5.434 124.783 119.300 0.082 0.000 2.316 248 C HA 0.601 5.061 4.460 -0.001 0.000 0.324 248 C C 0.028 175.035 174.990 0.028 0.000 1.226 248 C CA -0.674 58.347 59.018 0.005 0.000 1.450 248 C CB 0.627 28.383 27.740 0.026 0.000 2.123 248 C HN 0.557 nan 8.230 nan 0.000 0.454 249 L N 2.373 123.607 121.223 0.018 0.000 2.323 249 L HA 0.707 5.046 4.340 -0.001 0.000 0.265 249 L C -0.708 176.148 176.870 -0.023 0.000 1.012 249 L CA -0.227 54.610 54.840 -0.005 0.000 0.820 249 L CB 2.200 44.285 42.059 0.043 0.000 1.334 249 L HN 0.564 nan 8.230 nan 0.000 0.427 250 D N -0.594 119.721 120.400 -0.141 0.000 2.552 250 D HA 0.521 5.160 4.640 -0.001 0.000 0.239 250 D C -1.779 174.402 176.300 -0.198 0.000 1.139 250 D CA -0.202 53.765 54.000 -0.056 0.000 0.914 250 D CB 1.885 42.673 40.800 -0.020 0.000 1.461 250 D HN 0.177 nan 8.370 nan 0.000 0.462 251 Y N 0.212 120.540 120.300 0.048 0.000 2.425 251 Y HA 0.500 5.050 4.550 -0.001 0.000 0.344 251 Y C 0.154 176.139 175.900 0.140 0.000 0.969 251 Y CA -0.841 57.346 58.100 0.144 0.000 1.052 251 Y CB 2.414 41.069 38.460 0.325 0.000 1.215 251 Y HN 0.171 nan 8.280 nan 0.000 0.451 252 S N 2.811 118.663 115.700 0.253 0.000 2.610 252 S HA 0.243 4.712 4.470 -0.001 0.000 0.273 252 S C -0.138 174.588 174.600 0.209 0.000 1.274 252 S CA -1.116 57.191 58.200 0.179 0.000 1.023 252 S CB 0.560 63.824 63.200 0.106 0.000 0.962 252 S HN 0.727 nan 8.310 nan 0.000 0.523 253 K N 0.428 120.922 120.400 0.156 0.000 3.003 253 K HA -0.249 4.071 4.320 -0.001 0.000 0.257 253 K C 0.629 177.306 176.600 0.129 0.000 0.958 253 K CA 0.807 57.162 56.287 0.113 0.000 0.707 253 K CB -1.829 30.698 32.500 0.045 0.000 1.279 253 K HN 0.784 nan 8.250 nan 0.000 0.479 254 W N 2.220 123.531 121.300 0.019 0.000 2.348 254 W HA -0.217 4.442 4.660 -0.001 0.000 0.324 254 W C 1.348 177.827 176.519 -0.067 0.000 1.209 254 W CA 2.163 59.497 57.345 -0.019 0.000 1.275 254 W CB -0.532 28.925 29.460 -0.005 0.000 1.175 254 W HN 0.318 nan 8.180 nan 0.000 0.461 255 D N 0.325 120.883 120.400 0.263 0.000 2.177 255 D HA -0.265 4.375 4.640 -0.001 0.000 0.189 255 D C 2.279 178.471 176.300 -0.181 0.000 1.002 255 D CA 2.979 57.029 54.000 0.083 0.000 0.845 255 D CB -1.136 39.756 40.800 0.154 0.000 0.960 255 D HN 0.225 nan 8.370 nan 0.000 0.447 256 S N -0.499 115.030 115.700 -0.285 0.000 2.493 256 S HA -0.123 4.346 4.470 -0.001 0.000 0.243 256 S C 1.556 175.811 174.600 -0.575 0.000 0.991 256 S CA 1.829 59.541 58.200 -0.814 0.000 0.957 256 S CB -0.390 62.496 63.200 -0.523 0.000 0.756 256 S HN 0.385 nan 8.310 nan 0.000 0.521 257 T N -2.900 111.448 114.554 -0.344 0.000 3.016 257 T HA 0.413 4.763 4.350 -0.001 0.000 0.271 257 T C 0.257 174.795 174.700 -0.269 0.000 0.968 257 T CA -0.527 61.418 62.100 -0.258 0.000 0.891 257 T CB -0.323 68.439 68.868 -0.176 0.000 1.149 257 T HN 0.243 nan 8.240 nan 0.000 0.524 258 M N 3.684 123.075 119.600 -0.350 0.000 2.261 258 M HA 0.243 4.722 4.480 -0.001 0.000 0.350 258 M C -0.196 175.980 176.300 -0.207 0.000 1.343 258 M CA 0.140 55.221 55.300 -0.366 0.000 1.003 258 M CB -0.022 32.339 32.600 -0.399 0.000 1.848 258 M HN 0.125 nan 8.290 nan 0.000 0.456 259 S N 7.752 123.344 115.700 -0.180 0.000 2.523 259 S HA 0.241 4.710 4.470 -0.001 0.000 0.275 259 S C -1.718 172.842 174.600 -0.066 0.000 1.281 259 S CA -1.118 57.026 58.200 -0.092 0.000 1.050 259 S CB 0.775 63.930 63.200 -0.076 0.000 0.937 259 S HN 0.575 nan 8.310 nan 0.000 0.492 260 P HA -0.177 nan 4.420 nan 0.000 0.216 260 P C 1.735 179.014 177.300 -0.035 0.000 1.154 260 P CA 1.276 64.369 63.100 -0.011 0.000 0.865 260 P CB -0.320 31.407 31.700 0.044 0.000 0.789 261 C N -2.714 116.570 119.300 -0.027 0.000 2.413 261 C HA -0.066 4.393 4.460 -0.001 0.000 0.277 261 C C 2.525 177.481 174.990 -0.056 0.000 1.265 261 C CA 0.400 59.397 59.018 -0.036 0.000 1.752 261 C CB -1.827 25.898 27.740 -0.025 0.000 1.998 261 C HN 0.065 nan 8.230 nan 0.000 0.489 262 V N 1.501 121.369 119.914 -0.077 0.000 2.270 262 V HA -0.159 3.960 4.120 -0.001 0.000 0.245 262 V C 2.892 178.945 176.094 -0.069 0.000 1.043 262 V CA 2.235 64.478 62.300 -0.094 0.000 1.014 262 V CB -0.772 30.966 31.823 -0.141 0.000 0.645 262 V HN 0.517 nan 8.190 nan 0.000 0.447 263 V N 0.219 120.095 119.914 -0.064 0.000 2.282 263 V HA -0.343 3.777 4.120 -0.001 0.000 0.249 263 V C 2.566 178.642 176.094 -0.030 0.000 1.057 263 V CA 2.418 64.696 62.300 -0.037 0.000 1.032 263 V CB -0.943 30.864 31.823 -0.027 0.000 0.645 263 V HN 0.469 nan 8.190 nan 0.000 0.447 264 R N -0.516 119.963 120.500 -0.035 0.000 2.091 264 R HA -0.173 4.166 4.340 -0.001 0.000 0.238 264 R C 2.225 178.506 176.300 -0.031 0.000 1.136 264 R CA 1.627 57.708 56.100 -0.031 0.000 0.959 264 R CB -0.587 29.690 30.300 -0.039 0.000 0.856 264 R HN 0.407 nan 8.270 nan 0.000 0.437 265 L N 0.604 121.802 121.223 -0.042 0.000 2.056 265 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 265 L C 2.208 179.045 176.870 -0.055 0.000 1.078 265 L CA 1.895 56.706 54.840 -0.047 0.000 0.749 265 L CB -0.764 41.261 42.059 -0.056 0.000 0.901 265 L HN 0.144 nan 8.230 nan 0.000 0.433 266 A N -0.009 122.779 122.820 -0.054 0.000 1.873 266 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 266 A C 2.274 179.814 177.584 -0.073 0.000 1.193 266 A CA 2.450 54.449 52.037 -0.063 0.000 0.629 266 A CB -1.032 17.946 19.000 -0.035 0.000 0.826 266 A HN 0.506 nan 8.150 nan 0.000 0.447 267 I N -0.039 120.500 120.570 -0.051 0.000 2.208 267 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 267 I C 1.893 178.023 176.117 0.022 0.000 1.097 267 I CA 1.611 62.893 61.300 -0.031 0.000 1.363 267 I CB -0.452 37.560 38.000 0.020 0.000 1.051 267 I HN 0.251 nan 8.210 nan 0.000 0.413 268 D N 0.797 121.201 120.400 0.005 0.000 2.117 268 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 268 D C 2.261 178.561 176.300 -0.001 0.000 0.987 268 D CA 1.373 55.378 54.000 0.009 0.000 0.829 268 D CB -0.215 40.578 40.800 -0.011 0.000 0.961 268 D HN 0.339 nan 8.370 nan 0.000 0.460 269 I N 0.198 120.746 120.570 -0.036 0.000 2.179 269 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 269 I C 2.221 178.312 176.117 -0.042 0.000 1.088 269 I CA 0.525 61.789 61.300 -0.061 0.000 1.357 269 I CB -0.043 37.886 38.000 -0.117 0.000 1.051 269 I HN 0.001 nan 8.210 nan 0.000 0.409 270 L N 0.695 121.888 121.223 -0.050 0.000 2.291 270 L HA -0.013 4.327 4.340 -0.001 0.000 0.214 270 L C 2.194 179.158 176.870 0.157 0.000 1.120 270 L CA 1.608 56.422 54.840 -0.043 0.000 0.799 270 L CB -0.511 41.385 42.059 -0.271 0.000 0.925 270 L HN 0.155 nan 8.230 nan 0.000 0.446 271 A N -1.701 121.244 122.820 0.208 0.000 2.195 271 A HA -0.048 4.271 4.320 -0.001 0.000 0.210 271 A C 1.851 179.480 177.584 0.074 0.000 1.165 271 A CA 0.737 52.911 52.037 0.228 0.000 0.806 271 A CB -0.502 18.616 19.000 0.197 0.000 0.847 271 A HN 0.493 nan 8.150 nan 0.000 0.482 272 D N -0.524 119.902 120.400 0.044 0.000 2.123 272 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 272 D C 1.115 177.418 176.300 0.005 0.000 0.992 272 D CA 1.872 55.878 54.000 0.011 0.000 0.833 272 D CB -0.163 40.635 40.800 -0.004 0.000 0.954 272 D HN 0.370 nan 8.370 nan 0.000 0.455 273 C N 0.610 119.916 119.300 0.011 0.000 2.525 273 C HA 0.414 4.873 4.460 -0.001 0.000 0.313 273 C C 0.361 175.353 174.990 0.004 0.000 1.311 273 C CA -1.057 57.961 59.018 0.001 0.000 1.725 273 C CB -1.598 26.139 27.740 -0.006 0.000 1.926 273 C HN 0.392 nan 8.230 nan 0.000 0.595 274 C N 1.223 120.524 119.300 0.003 0.000 2.382 274 C HA 0.315 4.775 4.460 -0.001 0.000 0.363 274 C C 0.744 175.710 174.990 -0.040 0.000 1.213 274 C CA -0.547 58.457 59.018 -0.024 0.000 2.363 274 C CB 0.389 28.088 27.740 -0.067 0.000 2.397 274 C HN 0.581 nan 8.230 nan 0.000 0.573 275 E N 1.125 121.297 120.200 -0.047 0.000 2.465 275 E HA -0.051 4.298 4.350 -0.001 0.000 0.260 275 E C -0.212 176.350 176.600 -0.063 0.000 0.980 275 E CA 0.239 56.612 56.400 -0.045 0.000 0.927 275 E CB 0.481 30.157 29.700 -0.039 0.000 0.934 275 E HN 0.486 nan 8.360 nan 0.000 0.459 276 Q N 3.753 123.522 119.800 -0.052 0.000 3.181 276 Q HA 0.084 4.423 4.340 -0.001 0.000 0.293 276 Q C -0.170 175.790 176.000 -0.067 0.000 1.406 276 Q CA 0.008 55.776 55.803 -0.059 0.000 1.026 276 Q CB 0.163 28.875 28.738 -0.044 0.000 1.630 276 Q HN 0.565 nan 8.270 nan 0.000 0.553 277 T N -3.415 111.088 114.554 -0.085 0.000 2.910 277 T HA 0.319 4.668 4.350 -0.001 0.000 0.279 277 T C 1.165 175.797 174.700 -0.115 0.000 0.989 277 T CA -0.729 61.314 62.100 -0.095 0.000 0.968 277 T CB 1.511 70.315 68.868 -0.107 0.000 1.135 277 T HN 0.088 nan 8.240 nan 0.000 0.562 278 E N -0.258 119.867 120.200 -0.125 0.000 2.153 278 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 278 E C 1.878 178.374 176.600 -0.173 0.000 0.988 278 E CA 0.630 56.948 56.400 -0.137 0.000 0.811 278 E CB -0.382 29.234 29.700 -0.139 0.000 0.746 278 E HN 0.572 nan 8.360 nan 0.000 0.466 279 L N 1.084 122.176 121.223 -0.217 0.000 2.046 279 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 279 L C 2.138 178.877 176.870 -0.217 0.000 1.077 279 L CA 1.928 56.608 54.840 -0.267 0.000 0.747 279 L CB -1.012 40.836 42.059 -0.352 0.000 0.896 279 L HN -0.015 nan 8.230 nan 0.000 0.432 280 T N -0.060 114.373 114.554 -0.201 0.000 2.708 280 T HA -0.223 4.127 4.350 -0.001 0.000 0.266 280 T C 1.865 176.468 174.700 -0.163 0.000 1.037 280 T CA 1.685 63.655 62.100 -0.217 0.000 1.146 280 T CB -0.238 68.513 68.868 -0.195 0.000 0.865 280 T HN 0.369 nan 8.240 nan 0.000 0.435 281 K N 0.810 121.132 120.400 -0.129 0.000 2.044 281 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 281 K C 2.629 179.172 176.600 -0.095 0.000 1.049 281 K CA 1.857 58.085 56.287 -0.097 0.000 0.927 281 K CB -0.430 32.016 32.500 -0.090 0.000 0.713 281 K HN 0.270 nan 8.250 nan 0.000 0.443 282 S N -0.067 115.563 115.700 -0.117 0.000 2.368 282 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 282 S C 1.962 176.509 174.600 -0.088 0.000 1.030 282 S CA 1.301 59.436 58.200 -0.108 0.000 0.999 282 S CB -0.138 62.981 63.200 -0.135 0.000 0.844 282 S HN 0.244 nan 8.310 nan 0.000 0.459 283 V N 1.355 121.208 119.914 -0.101 0.000 2.358 283 V HA -0.091 4.029 4.120 -0.001 0.000 0.246 283 V C 2.483 178.570 176.094 -0.012 0.000 1.047 283 V CA 1.617 63.879 62.300 -0.063 0.000 1.035 283 V CB -0.599 31.148 31.823 -0.128 0.000 0.658 283 V HN 0.409 nan 8.190 nan 0.000 0.452 284 V N -0.462 119.438 119.914 -0.024 0.000 2.255 284 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 284 V C 2.393 178.485 176.094 -0.003 0.000 1.051 284 V CA 1.791 64.108 62.300 0.029 0.000 1.018 284 V CB -0.577 31.252 31.823 0.011 0.000 0.641 284 V HN 0.393 nan 8.190 nan 0.000 0.445 285 L N -0.173 121.032 121.223 -0.031 0.000 2.127 285 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 285 L C 2.480 179.323 176.870 -0.046 0.000 1.089 285 L CA 2.174 56.992 54.840 -0.037 0.000 0.757 285 L CB -1.320 40.711 42.059 -0.046 0.000 0.899 285 L HN 0.382 nan 8.230 nan 0.000 0.434 286 T N -0.883 113.631 114.554 -0.065 0.000 2.735 286 T HA -0.068 4.281 4.350 -0.001 0.000 0.256 286 T C 1.877 176.402 174.700 -0.292 0.000 1.042 286 T CA 0.907 62.942 62.100 -0.108 0.000 1.147 286 T CB -0.173 68.647 68.868 -0.079 0.000 0.865 286 T HN 0.200 nan 8.240 nan 0.000 0.421 287 L N 0.437 121.505 121.223 -0.259 0.000 2.456 287 L HA 0.047 4.386 4.340 -0.001 0.000 0.224 287 L C 2.309 179.113 176.870 -0.110 0.000 1.148 287 L CA 1.018 55.664 54.840 -0.324 0.000 0.825 287 L CB -0.366 41.681 42.059 -0.020 0.000 0.937 287 L HN 0.187 nan 8.230 nan 0.000 0.450 288 K N -0.146 120.220 120.400 -0.056 0.000 2.400 288 K HA 0.020 4.339 4.320 -0.001 0.000 0.194 288 K C 1.029 177.614 176.600 -0.026 0.000 1.033 288 K CA 0.048 56.322 56.287 -0.021 0.000 1.021 288 K CB 0.317 32.802 32.500 -0.026 0.000 0.808 288 K HN 0.269 nan 8.250 nan 0.000 0.505 289 S N 0.492 116.216 115.700 0.039 0.000 2.601 289 S HA 0.126 4.595 4.470 -0.001 0.000 0.271 289 S C -0.082 174.643 174.600 0.209 0.000 1.305 289 S CA -0.882 57.367 58.200 0.083 0.000 1.022 289 S CB 0.531 63.824 63.200 0.155 0.000 0.940 289 S HN 0.139 nan 8.310 nan 0.000 0.525 290 H N 3.502 122.706 119.070 0.223 0.000 3.217 290 H HA 0.149 4.704 4.556 -0.001 0.000 0.272 290 H C -1.995 173.458 175.328 0.209 0.000 0.929 290 H CA -0.807 55.356 56.048 0.191 0.000 1.425 290 H CB -0.400 29.449 29.762 0.146 0.000 1.505 290 H HN 0.551 nan 8.280 nan 0.000 0.542 291 P HA 0.097 nan 4.420 nan 0.000 0.275 291 P C 0.080 177.515 177.300 0.224 0.000 1.228 291 P CA -0.062 63.029 63.100 -0.014 0.000 0.786 291 P CB 1.020 32.558 31.700 -0.271 0.000 0.927 292 M N 0.753 120.519 119.600 0.276 0.000 2.724 292 M HA 0.586 5.065 4.480 -0.001 0.000 0.310 292 M C 0.210 176.673 176.300 0.271 0.000 1.217 292 M CA -0.536 54.926 55.300 0.269 0.000 0.894 292 M CB 2.357 35.106 32.600 0.249 0.000 1.719 292 M HN 0.225 nan 8.290 nan 0.000 0.479 293 T N 1.205 115.813 114.554 0.091 0.000 2.916 293 T HA 0.663 5.012 4.350 -0.001 0.000 0.305 293 T C -1.472 173.152 174.700 -0.126 0.000 1.119 293 T CA -0.625 61.431 62.100 -0.073 0.000 1.008 293 T CB 1.173 69.779 68.868 -0.436 0.000 1.129 293 T HN 0.578 nan 8.240 nan 0.000 0.480 294 I N 5.989 126.457 120.570 -0.170 0.000 2.307 294 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 294 I C 0.754 176.769 176.117 -0.170 0.000 1.021 294 I CA -0.616 60.583 61.300 -0.169 0.000 1.224 294 I CB 1.409 39.273 38.000 -0.226 0.000 1.376 294 I HN 0.537 nan 8.210 nan 0.000 0.470 295 L N 5.890 127.031 121.223 -0.137 0.000 1.960 295 L HA 0.006 4.345 4.340 -0.001 0.000 0.209 295 L C 1.253 178.061 176.870 -0.103 0.000 1.090 295 L CA 2.127 56.890 54.840 -0.128 0.000 0.759 295 L CB -0.291 41.709 42.059 -0.098 0.000 0.892 295 L HN 0.671 nan 8.230 nan 0.000 0.436 296 D N -1.741 118.611 120.400 -0.079 0.000 3.051 296 D HA 0.227 4.866 4.640 -0.001 0.000 0.216 296 D C 0.937 177.197 176.300 -0.065 0.000 1.454 296 D CA 0.656 54.613 54.000 -0.071 0.000 1.400 296 D CB 0.464 41.229 40.800 -0.059 0.000 0.975 296 D HN 0.255 nan 8.370 nan 0.000 0.212 297 A N 0.912 123.702 122.820 -0.050 0.000 2.462 297 A HA 0.370 4.690 4.320 -0.001 0.000 0.261 297 A C 0.746 178.317 177.584 -0.021 0.000 1.323 297 A CA -0.122 51.894 52.037 -0.035 0.000 0.913 297 A CB -0.731 18.252 19.000 -0.027 0.000 1.028 297 A HN 0.406 nan 8.150 nan 0.000 0.511 298 M N -0.860 118.723 119.600 -0.028 0.000 2.464 298 M HA 0.754 5.233 4.480 -0.001 0.000 0.308 298 M C -1.519 174.779 176.300 -0.005 0.000 1.127 298 M CA -0.729 54.571 55.300 0.000 0.000 0.913 298 M CB 1.745 34.347 32.600 0.002 0.000 1.689 298 M HN 0.090 nan 8.290 nan 0.000 0.445 299 I N 4.108 124.706 120.570 0.047 0.000 2.404 299 I HA 0.671 4.840 4.170 -0.001 0.000 0.293 299 I C -1.721 174.456 176.117 0.100 0.000 0.992 299 I CA -0.835 60.495 61.300 0.049 0.000 1.149 299 I CB 1.758 39.803 38.000 0.075 0.000 1.315 299 I HN 0.672 nan 8.210 nan 0.000 0.446 300 V N 6.866 126.818 119.914 0.064 0.000 2.487 300 V HA 0.400 4.520 4.120 -0.001 0.000 0.298 300 V C -0.612 175.552 176.094 0.118 0.000 1.028 300 V CA -0.623 61.727 62.300 0.084 0.000 0.860 300 V CB 1.728 33.560 31.823 0.016 0.000 0.991 300 V HN 0.731 nan 8.190 nan 0.000 0.427 301 Q N 2.144 122.036 119.800 0.153 0.000 2.227 301 Q HA 0.692 5.031 4.340 -0.001 0.000 0.245 301 Q C 0.224 176.320 176.000 0.159 0.000 0.926 301 Q CA -0.483 55.418 55.803 0.163 0.000 0.895 301 Q CB 1.335 30.164 28.738 0.151 0.000 1.230 301 Q HN 0.916 nan 8.270 nan 0.000 0.450 302 T N -2.318 112.344 114.554 0.180 0.000 2.940 302 T HA 0.586 4.935 4.350 -0.001 0.000 0.288 302 T C 0.189 174.937 174.700 0.079 0.000 1.045 302 T CA -0.962 61.254 62.100 0.193 0.000 1.018 302 T CB 1.545 70.590 68.868 0.294 0.000 1.151 302 T HN 0.546 nan 8.240 nan 0.000 0.529 303 K N -0.438 120.013 120.400 0.085 0.000 2.481 303 K HA 0.219 4.538 4.320 -0.001 0.000 0.210 303 K C 0.504 177.164 176.600 0.100 0.000 1.161 303 K CA -0.313 55.959 56.287 -0.026 0.000 1.023 303 K CB 0.702 33.176 32.500 -0.043 0.000 0.971 303 K HN 0.690 nan 8.250 nan 0.000 0.577 304 R N -0.696 119.887 120.500 0.139 0.000 2.712 304 R HA 0.486 4.825 4.340 -0.001 0.000 0.272 304 R C -1.225 175.105 176.300 0.050 0.000 1.032 304 R CA 0.029 56.172 56.100 0.073 0.000 0.874 304 R CB 1.136 31.432 30.300 -0.008 0.000 1.256 304 R HN 0.060 nan 8.270 nan 0.000 0.468 305 G N 0.606 109.374 108.800 -0.054 0.000 2.570 305 G HA2 0.039 3.998 3.960 -0.001 0.000 0.686 305 G HA3 0.039 3.998 3.960 -0.001 0.000 0.686 305 G C -1.803 173.049 174.900 -0.080 0.000 1.257 305 G CA -0.390 44.639 45.100 -0.118 0.000 0.846 305 G HN 0.600 nan 8.290 nan 0.000 0.627 306 L N 1.787 122.936 121.223 -0.122 0.000 2.372 306 L HA 0.534 4.873 4.340 -0.001 0.000 0.274 306 L C -2.190 174.486 176.870 -0.323 0.000 0.988 306 L CA -2.211 52.541 54.840 -0.146 0.000 0.833 306 L CB 2.451 44.482 42.059 -0.048 0.000 1.236 306 L HN 0.359 nan 8.230 nan 0.000 0.410 307 P HA 0.038 nan 4.420 nan 0.000 0.267 307 P C 0.444 177.443 177.300 -0.501 0.000 1.209 307 P CA -0.065 62.299 63.100 -1.226 0.000 0.763 307 P CB 0.889 31.743 31.700 -1.410 0.000 0.816 308 S N 1.821 117.325 115.700 -0.327 0.000 2.603 308 S HA 0.010 4.479 4.470 -0.001 0.000 0.229 308 S C 1.463 176.106 174.600 0.071 0.000 0.972 308 S CA 0.747 58.937 58.200 -0.016 0.000 0.935 308 S CB -0.883 62.370 63.200 0.088 0.000 0.769 308 S HN 0.519 nan 8.310 nan 0.000 0.536 309 G N 0.652 109.506 108.800 0.089 0.000 3.519 309 G HA2 0.329 4.289 3.960 -0.001 0.000 0.269 309 G HA3 0.329 4.289 3.960 -0.001 0.000 0.269 309 G C 0.036 175.136 174.900 0.335 0.000 1.028 309 G CA -0.599 44.636 45.100 0.226 0.000 0.809 309 G HN 0.545 nan 8.290 nan 0.000 0.521 310 M N 1.936 121.692 119.600 0.261 0.000 2.252 310 M HA 0.271 4.750 4.480 -0.001 0.000 0.348 310 M C -2.278 174.177 176.300 0.259 0.000 1.334 310 M CA -1.314 54.212 55.300 0.376 0.000 1.071 310 M CB 0.856 33.623 32.600 0.278 0.000 1.763 310 M HN -0.206 nan 8.290 nan 0.000 0.452 311 P HA -0.038 nan 4.420 nan 0.000 0.261 311 P C -0.878 176.576 177.300 0.257 0.000 1.183 311 P CA 0.627 63.819 63.100 0.154 0.000 0.761 311 P CB -0.203 31.697 31.700 0.333 0.000 0.785 312 F N 0.207 120.226 119.950 0.114 0.000 3.043 312 F HA -0.270 4.257 4.527 -0.001 0.000 0.290 312 F C 1.667 177.476 175.800 0.015 0.000 0.844 312 F CA 0.964 58.989 58.000 0.042 0.000 1.184 312 F CB -2.961 36.024 39.000 -0.025 0.000 1.246 312 F HN 0.257 nan 8.300 nan 0.000 0.536 313 T N -1.287 113.351 114.554 0.141 0.000 2.597 313 T HA -0.299 4.051 4.350 -0.001 0.000 0.267 313 T C 1.966 176.733 174.700 0.112 0.000 1.053 313 T CA 2.177 64.349 62.100 0.119 0.000 1.165 313 T CB -0.294 68.635 68.868 0.101 0.000 0.863 313 T HN 0.535 nan 8.240 nan 0.000 0.427 314 S N 0.313 116.069 115.700 0.094 0.000 2.365 314 S HA -0.118 4.351 4.470 -0.001 0.000 0.225 314 S C 2.249 176.858 174.600 0.015 0.000 1.039 314 S CA 1.199 59.431 58.200 0.053 0.000 1.033 314 S CB -0.513 62.691 63.200 0.006 0.000 0.887 314 S HN 0.289 nan 8.310 nan 0.000 0.447 315 V N 1.592 121.527 119.914 0.036 0.000 2.379 315 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 315 V C 2.011 178.122 176.094 0.028 0.000 1.044 315 V CA 1.405 63.716 62.300 0.017 0.000 1.036 315 V CB -0.558 31.279 31.823 0.023 0.000 0.664 315 V HN 0.441 nan 8.190 nan 0.000 0.453 316 I N 0.318 120.904 120.570 0.026 0.000 2.315 316 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 316 I C 2.412 178.589 176.117 0.099 0.000 1.117 316 I CA 1.264 62.571 61.300 0.012 0.000 1.404 316 I CB -0.457 37.538 38.000 -0.010 0.000 1.071 316 I HN 0.320 nan 8.210 nan 0.000 0.419 317 N N 0.495 119.287 118.700 0.152 0.000 2.188 317 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 317 N C 1.952 177.646 175.510 0.306 0.000 1.018 317 N CA 1.268 54.484 53.050 0.276 0.000 0.858 317 N CB -0.002 38.643 38.487 0.263 0.000 0.989 317 N HN 0.152 nan 8.380 nan 0.000 0.426 318 S N 0.294 116.115 115.700 0.201 0.000 2.406 318 S HA 0.110 4.580 4.470 -0.001 0.000 0.228 318 S C 2.002 176.785 174.600 0.305 0.000 1.020 318 S CA 0.278 58.611 58.200 0.222 0.000 0.965 318 S CB 0.145 63.407 63.200 0.102 0.000 0.798 318 S HN 0.302 nan 8.310 nan 0.000 0.488 319 I N 0.787 121.483 120.570 0.211 0.000 2.286 319 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 319 I C 2.263 178.514 176.117 0.224 0.000 1.104 319 I CA 0.622 62.019 61.300 0.163 0.000 1.397 319 I CB -0.472 37.521 38.000 -0.011 0.000 1.072 319 I HN 0.338 nan 8.210 nan 0.000 0.417 320 C N -0.123 119.317 119.300 0.233 0.000 2.398 320 C HA -0.272 4.187 4.460 -0.001 0.000 0.276 320 C C 2.755 177.987 174.990 0.404 0.000 1.222 320 C CA 1.488 60.647 59.018 0.235 0.000 1.746 320 C CB -1.571 26.296 27.740 0.211 0.000 2.039 320 C HN 0.538 nan 8.230 nan 0.000 0.470 321 H N -1.396 117.966 119.070 0.486 0.000 2.319 321 H HA -0.242 4.313 4.556 -0.001 0.000 0.299 321 H C 2.281 177.914 175.328 0.509 0.000 1.092 321 H CA 1.875 58.231 56.048 0.515 0.000 1.302 321 H CB -0.218 29.723 29.762 0.299 0.000 1.373 321 H HN 0.635 nan 8.280 nan 0.000 0.497 322 W N 1.715 123.289 121.300 0.458 0.000 2.335 322 W HA -0.232 4.427 4.660 -0.002 0.000 0.311 322 W C 1.912 178.605 176.519 0.289 0.000 1.213 322 W CA 1.479 59.095 57.345 0.451 0.000 1.274 322 W CB -0.956 28.677 29.460 0.288 0.000 1.148 322 W HN 0.294 nan 8.180 nan 0.000 0.498 323 L N 0.088 121.567 121.223 0.427 0.000 1.989 323 L HA -0.290 4.049 4.340 -0.001 0.000 0.211 323 L C 2.704 179.645 176.870 0.119 0.000 1.071 323 L CA 1.674 56.621 54.840 0.179 0.000 0.749 323 L CB -1.189 40.890 42.059 0.034 0.000 0.890 323 L HN -0.039 nan 8.230 nan 0.000 0.431 324 L N -1.589 119.717 121.223 0.139 0.000 2.072 324 L HA -0.226 4.114 4.340 -0.001 0.000 0.205 324 L C 2.473 179.447 176.870 0.174 0.000 1.079 324 L CA 1.178 56.051 54.840 0.056 0.000 0.752 324 L CB -0.667 41.416 42.059 0.040 0.000 0.906 324 L HN 0.531 nan 8.230 nan 0.000 0.436 325 W N 0.959 122.316 121.300 0.096 0.000 2.355 325 W HA -0.196 4.463 4.660 -0.001 0.000 0.309 325 W C 2.277 178.637 176.519 -0.265 0.000 1.206 325 W CA 1.666 58.951 57.345 -0.099 0.000 1.284 325 W CB -0.086 29.247 29.460 -0.211 0.000 1.145 325 W HN 0.086 nan 8.180 nan 0.000 0.502 326 S N 0.932 116.453 115.700 -0.298 0.000 2.402 326 S HA -0.108 4.362 4.470 -0.001 0.000 0.229 326 S C 2.052 176.220 174.600 -0.719 0.000 1.021 326 S CA 1.411 59.250 58.200 -0.602 0.000 0.974 326 S CB -0.560 62.538 63.200 -0.171 0.000 0.800 326 S HN 0.384 nan 8.310 nan 0.000 0.484 327 A N 1.623 124.296 122.820 -0.244 0.000 1.897 327 A HA 0.228 4.547 4.320 -0.001 0.000 0.215 327 A C 2.370 179.949 177.584 -0.008 0.000 1.181 327 A CA 1.457 53.509 52.037 0.024 0.000 0.620 327 A CB -1.100 17.975 19.000 0.126 0.000 0.821 327 A HN 0.490 nan 8.150 nan 0.000 0.443 328 A N -0.402 122.393 122.820 -0.042 0.000 1.908 328 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 328 A C 2.226 179.565 177.584 -0.409 0.000 1.181 328 A CA 2.009 53.941 52.037 -0.176 0.000 0.627 328 A CB -0.927 17.966 19.000 -0.179 0.000 0.818 328 A HN 0.403 nan 8.150 nan 0.000 0.445 329 V N -1.371 118.165 119.914 -0.631 0.000 2.307 329 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 329 V C 2.407 178.317 176.094 -0.307 0.000 1.045 329 V CA 1.693 63.653 62.300 -0.567 0.000 1.024 329 V CB -1.071 30.303 31.823 -0.748 0.000 0.651 329 V HN 0.615 nan 8.190 nan 0.000 0.449 330 Y N 0.878 120.974 120.300 -0.340 0.000 2.165 330 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 330 Y C 2.505 177.997 175.900 -0.680 0.000 1.155 330 Y CA 1.521 59.423 58.100 -0.330 0.000 1.164 330 Y CB -0.815 37.588 38.460 -0.095 0.000 0.978 330 Y HN 0.261 nan 8.280 nan 0.000 0.513 331 K N -0.148 119.772 120.400 -0.800 0.000 2.057 331 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 331 K C 2.114 178.365 176.600 -0.582 0.000 1.050 331 K CA 1.484 57.030 56.287 -1.235 0.000 0.935 331 K CB -0.055 31.968 32.500 -0.796 0.000 0.715 331 K HN 0.129 nan 8.250 nan 0.000 0.439 332 S N 0.105 115.574 115.700 -0.386 0.000 2.423 332 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 332 S C 2.010 176.494 174.600 -0.193 0.000 1.014 332 S CA 0.977 59.026 58.200 -0.253 0.000 0.965 332 S CB -0.257 62.806 63.200 -0.228 0.000 0.785 332 S HN 0.425 nan 8.310 nan 0.000 0.495 333 c N 1.668 120.151 118.600 -0.194 0.000 2.486 333 c HA 0.171 4.740 4.570 -0.001 0.000 0.279 333 c C 3.081 177.110 174.090 -0.102 0.000 1.302 333 c CA 0.303 56.559 56.329 -0.121 0.000 1.720 333 c CB -1.411 41.045 42.510 -0.091 0.000 2.030 333 c HN 0.675 nan 8.230 nan 0.000 0.490 334 A N 0.945 123.677 122.820 -0.148 0.000 1.908 334 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 334 A C 1.932 179.499 177.584 -0.028 0.000 1.181 334 A CA 1.861 53.870 52.037 -0.047 0.000 0.627 334 A CB -0.593 18.413 19.000 0.010 0.000 0.818 334 A HN 0.729 nan 8.150 nan 0.000 0.445 335 E N -0.866 119.286 120.200 -0.079 0.000 2.204 335 E HA -0.060 4.289 4.350 -0.001 0.000 0.195 335 E C 1.608 178.187 176.600 -0.036 0.000 0.990 335 E CA 0.868 57.238 56.400 -0.050 0.000 0.821 335 E CB -0.133 29.520 29.700 -0.077 0.000 0.750 335 E HN 0.684 nan 8.360 nan 0.000 0.477 336 I N -0.376 120.168 120.570 -0.044 0.000 3.793 336 I HA 0.049 4.218 4.170 -0.001 0.000 0.315 336 I C 0.849 176.958 176.117 -0.014 0.000 1.275 336 I CA 0.409 61.690 61.300 -0.031 0.000 1.214 336 I CB 0.206 38.181 38.000 -0.041 0.000 1.018 336 I HN 0.280 nan 8.210 nan 0.000 0.439 337 G N 1.139 109.937 108.800 -0.004 0.000 2.141 337 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.231 337 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.231 337 G C 0.132 175.047 174.900 0.025 0.000 0.984 337 G CA -0.191 44.918 45.100 0.014 0.000 0.660 337 G HN 0.276 nan 8.290 nan 0.000 0.525 338 L N 0.044 121.276 121.223 0.016 0.000 2.334 338 L HA 0.589 4.928 4.340 -0.001 0.000 0.275 338 L C 0.312 177.214 176.870 0.053 0.000 1.036 338 L CA -1.100 53.758 54.840 0.030 0.000 0.807 338 L CB 1.651 43.712 42.059 0.004 0.000 1.231 338 L HN 0.294 nan 8.230 nan 0.000 0.438 339 H N 1.111 120.174 119.070 -0.012 0.000 2.556 339 H HA 0.338 4.893 4.556 -0.001 0.000 0.310 339 H C -0.952 174.351 175.328 -0.041 0.000 1.057 339 H CA -0.246 55.788 56.048 -0.023 0.000 1.264 339 H CB 1.018 30.765 29.762 -0.025 0.000 1.404 339 H HN 0.540 nan 8.280 nan 0.000 0.462 340 c N 3.950 122.333 118.600 -0.362 0.000 2.391 340 c HA 0.774 5.343 4.570 -0.001 0.000 0.339 340 c C -0.475 173.327 174.090 -0.481 0.000 1.205 340 c CA -0.273 55.935 56.329 -0.202 0.000 1.937 340 c CB 0.479 43.000 42.510 0.019 0.000 2.341 340 c HN 0.984 nan 8.230 nan 0.000 0.516 341 S N 0.727 116.343 115.700 -0.141 0.000 2.588 341 S HA 0.512 4.981 4.470 -0.001 0.000 0.269 341 S C -0.706 174.006 174.600 0.186 0.000 1.157 341 S CA -0.771 57.350 58.200 -0.132 0.000 0.824 341 S CB 0.510 63.699 63.200 -0.018 0.000 1.126 341 S HN 0.918 nan 8.310 nan 0.000 0.464 342 N N -0.193 118.684 118.700 0.296 0.000 2.721 342 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 342 N C 0.573 176.232 175.510 0.248 0.000 1.072 342 N CA 0.614 53.828 53.050 0.273 0.000 0.710 342 N CB -1.253 37.281 38.487 0.077 0.000 0.993 342 N HN 0.574 nan 8.380 nan 0.000 0.547 343 L N 0.676 122.174 121.223 0.458 0.000 1.997 343 L HA -0.259 4.080 4.340 -0.001 0.000 0.216 343 L C 2.338 179.416 176.870 0.347 0.000 1.074 343 L CA 2.244 57.296 54.840 0.353 0.000 0.763 343 L CB -0.735 41.461 42.059 0.229 0.000 0.890 343 L HN 0.560 nan 8.230 nan 0.000 0.434 344 Y N -0.992 119.474 120.300 0.278 0.000 2.315 344 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 344 Y C 2.026 177.861 175.900 -0.109 0.000 1.154 344 Y CA 1.555 59.600 58.100 -0.092 0.000 1.229 344 Y CB -1.082 37.063 38.460 -0.526 0.000 0.980 344 Y HN 0.396 nan 8.280 nan 0.000 0.540 345 E N 0.324 120.154 120.200 -0.616 0.000 2.030 345 E HA -0.115 4.234 4.350 -0.001 0.000 0.189 345 E C 1.640 178.137 176.600 -0.173 0.000 0.974 345 E CA 0.968 57.092 56.400 -0.460 0.000 0.807 345 E CB -0.139 29.255 29.700 -0.510 0.000 0.771 345 E HN 0.403 nan 8.360 nan 0.000 0.451 346 D N 0.335 120.684 120.400 -0.085 0.000 2.178 346 D HA -0.047 4.592 4.640 -0.001 0.000 0.201 346 D C 0.135 176.457 176.300 0.035 0.000 0.980 346 D CA 0.907 54.902 54.000 -0.008 0.000 0.842 346 D CB 0.205 41.022 40.800 0.030 0.000 0.948 346 D HN 0.093 nan 8.370 nan 0.000 0.472 347 A N 0.649 123.521 122.820 0.086 0.000 2.943 347 A HA 0.456 4.775 4.320 -0.001 0.000 0.327 347 A C -2.661 175.041 177.584 0.196 0.000 1.141 347 A CA -1.245 50.876 52.037 0.140 0.000 0.773 347 A CB 0.791 19.899 19.000 0.181 0.000 1.143 347 A HN -0.173 nan 8.150 nan 0.000 0.463 348 P HA 0.264 nan 4.420 nan 0.000 0.263 348 P C -0.557 176.754 177.300 0.019 0.000 1.175 348 P CA 0.764 63.828 63.100 -0.061 0.000 0.761 348 P CB -0.030 31.613 31.700 -0.095 0.000 0.794 349 F N 1.482 121.246 119.950 -0.309 0.000 2.629 349 F HA 0.741 5.267 4.527 -0.001 0.000 0.316 349 F C -1.447 173.964 175.800 -0.649 0.000 1.081 349 F CA -1.368 56.434 58.000 -0.329 0.000 0.954 349 F CB 1.104 40.039 39.000 -0.108 0.000 1.337 349 F HN 0.166 nan 8.300 nan 0.000 0.474 350 Y N -0.595 119.481 120.300 -0.373 0.000 2.536 350 Y HA 0.720 5.269 4.550 -0.001 0.000 0.347 350 Y C -0.256 175.411 175.900 -0.388 0.000 1.000 350 Y CA -0.964 56.844 58.100 -0.488 0.000 1.051 350 Y CB 2.721 40.789 38.460 -0.652 0.000 1.259 350 Y HN 0.833 nan 8.280 nan 0.000 0.468 351 T N 1.761 116.303 114.554 -0.021 0.000 3.032 351 T HA 0.336 4.685 4.350 -0.001 0.000 0.312 351 T C -2.365 172.455 174.700 0.199 0.000 1.078 351 T CA -0.650 61.428 62.100 -0.038 0.000 1.028 351 T CB 0.618 69.401 68.868 -0.142 0.000 1.091 351 T HN 0.431 nan 8.240 nan 0.000 0.457 352 Y N 3.016 123.389 120.300 0.121 0.000 2.484 352 Y HA 0.490 5.039 4.550 -0.001 0.000 0.348 352 Y C 0.573 176.472 175.900 -0.002 0.000 1.103 352 Y CA 0.371 58.511 58.100 0.066 0.000 1.317 352 Y CB 0.331 38.787 38.460 -0.007 0.000 1.096 352 Y HN 1.053 nan 8.280 nan 0.000 0.568 353 G N 3.949 112.865 108.800 0.193 0.000 2.561 353 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.289 353 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.289 353 G C 0.633 175.371 174.900 -0.271 0.000 1.169 353 G CA 0.679 45.801 45.100 0.037 0.000 0.980 353 G HN 0.716 nan 8.290 nan 0.000 0.550 354 D N 1.173 121.239 120.400 -0.557 0.000 2.349 354 D HA 0.166 4.805 4.640 -0.001 0.000 0.224 354 D C 0.268 176.474 176.300 -0.157 0.000 1.029 354 D CA 0.802 54.235 54.000 -0.945 0.000 0.879 354 D CB 0.061 40.403 40.800 -0.763 0.000 0.906 354 D HN 0.347 nan 8.370 nan 0.000 0.528 355 D N -0.044 120.385 120.400 0.049 0.000 2.193 355 D HA 0.559 5.198 4.640 -0.001 0.000 0.244 355 D C -0.319 176.180 176.300 0.333 0.000 1.064 355 D CA -0.250 53.845 54.000 0.159 0.000 0.845 355 D CB 1.793 42.563 40.800 -0.049 0.000 1.148 355 D HN 0.212 nan 8.370 nan 0.000 0.464 356 G N 0.624 109.579 108.800 0.258 0.000 2.660 356 G HA2 0.532 4.491 3.960 -0.001 0.000 0.294 356 G HA3 0.532 4.491 3.960 -0.001 0.000 0.294 356 G C -1.668 172.846 174.900 -0.643 0.000 1.369 356 G CA -0.478 44.481 45.100 -0.234 0.000 0.912 356 G HN 0.348 nan 8.290 nan 0.000 0.479 357 V N 1.137 120.419 119.914 -1.054 0.000 2.623 357 V HA 0.773 4.892 4.120 -0.001 0.000 0.304 357 V C -1.783 173.824 176.094 -0.812 0.000 1.054 357 V CA -0.873 60.893 62.300 -0.890 0.000 0.882 357 V CB 1.094 32.506 31.823 -0.685 0.000 1.002 357 V HN 0.695 nan 8.190 nan 0.000 0.424 358 Y N 4.471 124.636 120.300 -0.224 0.000 2.462 358 Y HA 0.836 5.385 4.550 -0.001 0.000 0.346 358 Y C 0.471 176.430 175.900 0.097 0.000 0.976 358 Y CA -0.656 57.356 58.100 -0.148 0.000 1.044 358 Y CB 1.855 39.991 38.460 -0.539 0.000 1.230 358 Y HN 0.800 nan 8.280 nan 0.000 0.455 359 A N 4.119 127.140 122.820 0.334 0.000 2.401 359 A HA 0.628 4.948 4.320 -0.001 0.000 0.259 359 A C -0.393 177.305 177.584 0.190 0.000 1.103 359 A CA -0.456 51.760 52.037 0.299 0.000 0.789 359 A CB 0.149 19.294 19.000 0.242 0.000 1.035 359 A HN 0.666 nan 8.150 nan 0.000 0.491 360 M N 2.475 122.087 119.600 0.019 0.000 2.114 360 M HA 0.267 4.746 4.480 -0.001 0.000 0.332 360 M C 0.182 176.450 176.300 -0.054 0.000 1.014 360 M CA -0.083 55.231 55.300 0.024 0.000 0.956 360 M CB 0.759 33.370 32.600 0.018 0.000 1.551 360 M HN 0.708 nan 8.290 nan 0.000 0.427 361 T N 4.232 118.783 114.554 -0.005 0.000 2.899 361 T HA 0.207 4.556 4.350 -0.001 0.000 0.295 361 T C -1.458 173.225 174.700 -0.030 0.000 1.033 361 T CA -1.041 61.046 62.100 -0.021 0.000 1.084 361 T CB 1.064 69.935 68.868 0.005 0.000 0.979 361 T HN 0.387 nan 8.240 nan 0.000 0.532 362 P HA -0.171 nan 4.420 nan 0.000 0.218 362 P C 1.552 178.838 177.300 -0.024 0.000 1.154 362 P CA 1.088 64.169 63.100 -0.031 0.000 0.872 362 P CB 0.012 31.696 31.700 -0.026 0.000 0.790 363 M N -1.563 118.024 119.600 -0.020 0.000 2.117 363 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 363 M C 1.968 178.250 176.300 -0.030 0.000 1.065 363 M CA 1.939 57.225 55.300 -0.023 0.000 1.114 363 M CB -1.054 31.535 32.600 -0.019 0.000 1.361 363 M HN -0.181 nan 8.290 nan 0.000 0.408 364 M N -1.414 118.171 119.600 -0.025 0.000 2.175 364 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 364 M C 1.924 178.217 176.300 -0.012 0.000 1.063 364 M CA 1.161 56.444 55.300 -0.028 0.000 1.119 364 M CB -0.597 32.002 32.600 -0.001 0.000 1.377 364 M HN 0.137 nan 8.290 nan 0.000 0.415 365 V N -0.419 119.491 119.914 -0.007 0.000 2.332 365 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 365 V C 2.380 178.468 176.094 -0.010 0.000 1.055 365 V CA 2.043 64.341 62.300 -0.002 0.000 1.038 365 V CB -0.769 31.045 31.823 -0.015 0.000 0.651 365 V HN 0.424 nan 8.190 nan 0.000 0.450 366 S N -0.430 115.259 115.700 -0.020 0.000 2.423 366 S HA 0.010 4.479 4.470 -0.001 0.000 0.231 366 S C 1.617 176.198 174.600 -0.032 0.000 1.014 366 S CA 1.146 59.332 58.200 -0.024 0.000 0.965 366 S CB -0.219 62.965 63.200 -0.025 0.000 0.785 366 S HN 0.483 nan 8.310 nan 0.000 0.495 367 L N 1.019 122.217 121.223 -0.042 0.000 2.592 367 L HA 0.175 4.515 4.340 -0.001 0.000 0.227 367 L C 1.742 178.577 176.870 -0.060 0.000 1.127 367 L CA -0.103 54.700 54.840 -0.062 0.000 0.884 367 L CB -0.144 41.861 42.059 -0.090 0.000 1.065 367 L HN 0.243 nan 8.230 nan 0.000 0.457 368 L N 1.449 122.654 121.223 -0.028 0.000 2.021 368 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 368 L C -0.451 176.413 176.870 -0.009 0.000 1.074 368 L CA 2.392 57.230 54.840 -0.003 0.000 0.760 368 L CB -1.238 40.839 42.059 0.030 0.000 0.889 368 L HN 0.124 nan 8.230 nan 0.000 0.433 369 P HA -0.151 nan 4.420 nan 0.000 0.215 369 P C 1.543 178.820 177.300 -0.039 0.000 1.157 369 P CA 2.062 65.150 63.100 -0.020 0.000 0.868 369 P CB -0.229 31.456 31.700 -0.025 0.000 0.788 370 A N -0.971 121.813 122.820 -0.060 0.000 1.972 370 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 370 A C 2.200 179.715 177.584 -0.115 0.000 1.169 370 A CA 1.302 53.287 52.037 -0.087 0.000 0.635 370 A CB -1.575 17.366 19.000 -0.099 0.000 0.810 370 A HN 0.122 nan 8.150 nan 0.000 0.446 371 I N -0.053 120.446 120.570 -0.119 0.000 2.252 371 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 371 I C 2.039 178.110 176.117 -0.076 0.000 1.102 371 I CA 0.762 61.964 61.300 -0.162 0.000 1.385 371 I CB -0.215 37.653 38.000 -0.220 0.000 1.064 371 I HN 0.228 nan 8.210 nan 0.000 0.414 372 I N 0.521 121.085 120.570 -0.011 0.000 2.286 372 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 372 I C 2.475 178.599 176.117 0.011 0.000 1.115 372 I CA 1.489 62.813 61.300 0.040 0.000 1.392 372 I CB -1.260 36.769 38.000 0.049 0.000 1.065 372 I HN 0.291 nan 8.210 nan 0.000 0.418 373 E N 0.692 120.873 120.200 -0.031 0.000 2.152 373 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 373 E C 1.804 178.343 176.600 -0.102 0.000 0.983 373 E CA 0.607 56.977 56.400 -0.051 0.000 0.818 373 E CB -0.284 29.381 29.700 -0.058 0.000 0.758 373 E HN 0.477 nan 8.360 nan 0.000 0.467 374 N N 0.543 119.155 118.700 -0.147 0.000 2.354 374 N HA -0.022 4.718 4.740 -0.001 0.000 0.179 374 N C 1.958 177.312 175.510 -0.260 0.000 1.021 374 N CA 0.352 53.237 53.050 -0.276 0.000 0.887 374 N CB -0.045 38.264 38.487 -0.295 0.000 0.974 374 N HN 0.179 nan 8.380 nan 0.000 0.437 375 L N 0.578 121.775 121.223 -0.043 0.000 2.072 375 L HA -0.031 4.308 4.340 -0.001 0.000 0.205 375 L C 2.381 179.313 176.870 0.104 0.000 1.079 375 L CA 0.858 55.778 54.840 0.132 0.000 0.752 375 L CB -0.150 42.062 42.059 0.255 0.000 0.906 375 L HN 0.076 nan 8.230 nan 0.000 0.436 376 R N -0.051 120.473 120.500 0.041 0.000 2.081 376 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 376 R C 1.625 177.918 176.300 -0.011 0.000 1.131 376 R CA 1.415 57.535 56.100 0.033 0.000 0.960 376 R CB -0.381 29.928 30.300 0.015 0.000 0.856 376 R HN 0.341 nan 8.270 nan 0.000 0.436 377 D N -0.429 119.912 120.400 -0.099 0.000 2.350 377 D HA -0.115 4.524 4.640 -0.001 0.000 0.216 377 D C 0.786 177.019 176.300 -0.111 0.000 0.968 377 D CA 1.005 54.922 54.000 -0.138 0.000 0.894 377 D CB 0.048 40.719 40.800 -0.214 0.000 0.909 377 D HN 0.239 nan 8.370 nan 0.000 0.520 378 Y N -0.262 120.039 120.300 0.001 0.000 2.461 378 Y HA 0.307 4.857 4.550 -0.001 0.000 0.277 378 Y C 1.951 177.819 175.900 -0.053 0.000 1.182 378 Y CA -0.119 57.970 58.100 -0.020 0.000 1.276 378 Y CB 0.359 38.807 38.460 -0.020 0.000 1.087 378 Y HN 0.023 nan 8.280 nan 0.000 0.519 379 G N -0.211 108.641 108.800 0.087 0.000 2.175 379 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 379 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 379 G C 0.205 175.111 174.900 0.011 0.000 0.982 379 G CA 0.091 45.204 45.100 0.022 0.000 0.641 379 G HN 0.238 nan 8.290 nan 0.000 0.527 380 L N 0.832 122.093 121.223 0.062 0.000 2.456 380 L HA 0.613 4.952 4.340 -0.001 0.000 0.257 380 L C 0.472 177.475 176.870 0.221 0.000 1.162 380 L CA -0.259 54.664 54.840 0.139 0.000 0.808 380 L CB 1.392 43.600 42.059 0.248 0.000 1.136 380 L HN 0.084 nan 8.230 nan 0.000 0.466 381 S N 1.180 117.072 115.700 0.320 0.000 2.252 381 S HA 0.342 4.811 4.470 -0.001 0.000 0.187 381 S C -2.435 172.279 174.600 0.190 0.000 1.587 381 S CA -1.066 57.262 58.200 0.213 0.000 1.215 381 S CB 0.783 64.072 63.200 0.148 0.000 1.085 381 S HN 0.351 nan 8.310 nan 0.000 0.466 382 P HA 0.432 nan 4.420 nan 0.000 0.272 382 P C -0.304 176.919 177.300 -0.129 0.000 1.223 382 P CA -0.065 62.891 63.100 -0.240 0.000 0.784 382 P CB 0.738 32.360 31.700 -0.130 0.000 0.923 383 T N 0.339 114.777 114.554 -0.192 0.000 2.894 383 T HA 0.596 4.945 4.350 -0.001 0.000 0.309 383 T C -0.780 173.865 174.700 -0.091 0.000 1.208 383 T CA -0.422 61.623 62.100 -0.091 0.000 1.016 383 T CB 1.479 70.309 68.868 -0.062 0.000 1.192 383 T HN 0.389 nan 8.240 nan 0.000 0.491 384 A N 1.065 123.859 122.820 -0.043 0.000 2.462 384 A HA 0.620 4.940 4.320 -0.001 0.000 0.243 384 A C 1.566 179.131 177.584 -0.031 0.000 1.076 384 A CA 0.298 52.324 52.037 -0.020 0.000 0.773 384 A CB -0.173 18.827 19.000 0.001 0.000 1.010 384 A HN 1.094 nan 8.150 nan 0.000 0.493 385 A N 1.925 124.736 122.820 -0.015 0.000 1.873 385 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 385 A C 1.120 178.693 177.584 -0.019 0.000 1.186 385 A CA 1.369 53.397 52.037 -0.014 0.000 0.616 385 A CB -0.616 18.387 19.000 0.004 0.000 0.823 385 A HN 0.903 nan 8.150 nan 0.000 0.442 386 D N 0.422 120.816 120.400 -0.010 0.000 2.540 386 D HA 0.063 4.703 4.640 -0.001 0.000 0.237 386 D C -0.130 176.149 176.300 -0.035 0.000 1.181 386 D CA 0.012 54.002 54.000 -0.017 0.000 1.119 386 D CB 0.100 40.898 40.800 -0.002 0.000 1.119 386 D HN 0.188 nan 8.370 nan 0.000 0.498 387 K N 0.584 120.959 120.400 -0.043 0.000 2.738 387 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 387 K C 1.021 177.571 176.600 -0.082 0.000 0.978 387 K CA 0.746 56.998 56.287 -0.059 0.000 0.960 387 K CB -0.107 32.364 32.500 -0.047 0.000 0.791 387 K HN 0.356 nan 8.250 nan 0.000 0.481 388 T N -1.006 113.497 114.554 -0.085 0.000 3.098 388 T HA 0.094 4.443 4.350 -0.001 0.000 0.246 388 T C 0.258 174.867 174.700 -0.153 0.000 0.983 388 T CA -0.013 62.026 62.100 -0.102 0.000 1.094 388 T CB 0.479 69.310 68.868 -0.063 0.000 1.035 388 T HN 0.138 nan 8.240 nan 0.000 0.456 389 E N 0.226 120.363 120.200 -0.106 0.000 2.267 389 E HA 0.488 4.837 4.350 -0.001 0.000 0.258 389 E C -0.830 175.680 176.600 -0.150 0.000 1.074 389 E CA -0.661 55.683 56.400 -0.093 0.000 0.915 389 E CB 0.763 30.497 29.700 0.056 0.000 1.186 389 E HN 0.133 nan 8.360 nan 0.000 0.439 390 F N 0.465 120.417 119.950 0.003 0.000 2.426 390 F HA 0.176 4.702 4.527 -0.001 0.000 0.309 390 F C 0.950 176.754 175.800 0.008 0.000 1.246 390 F CA -0.325 57.677 58.000 0.003 0.000 1.229 390 F CB 0.175 39.177 39.000 0.004 0.000 1.255 390 F HN 0.191 nan 8.300 nan 0.000 0.558 391 I N 1.568 122.262 120.570 0.206 0.000 2.452 391 I HA 0.093 4.262 4.170 -0.001 0.000 0.287 391 I C -0.287 175.903 176.117 0.121 0.000 1.079 391 I CA 0.523 61.897 61.300 0.123 0.000 1.387 391 I CB 0.133 38.188 38.000 0.092 0.000 1.404 391 I HN 0.491 nan 8.210 nan 0.000 0.522 392 D N 4.329 124.793 120.400 0.105 0.000 2.664 392 D HA 0.338 4.978 4.640 -0.001 0.000 0.292 392 D C -1.082 175.273 176.300 0.090 0.000 1.214 392 D CA -0.346 53.707 54.000 0.089 0.000 0.932 392 D CB 2.341 43.191 40.800 0.085 0.000 1.420 392 D HN 0.193 nan 8.370 nan 0.000 0.471 393 V N -0.398 119.563 119.914 0.079 0.000 2.775 393 V HA 0.571 4.690 4.120 -0.001 0.000 0.299 393 V C 0.173 176.327 176.094 0.100 0.000 1.062 393 V CA -0.574 61.779 62.300 0.089 0.000 1.063 393 V CB 0.319 32.175 31.823 0.055 0.000 0.994 393 V HN 0.686 nan 8.190 nan 0.000 0.483 394 C N 4.923 124.305 119.300 0.137 0.000 2.396 394 C HA 0.819 5.279 4.460 -0.001 0.000 0.321 394 C C -1.826 173.302 174.990 0.230 0.000 1.233 394 C CA -1.803 57.302 59.018 0.145 0.000 1.440 394 C CB 1.314 29.124 27.740 0.117 0.000 2.110 394 C HN 0.924 nan 8.230 nan 0.000 0.473 395 P HA 0.011 nan 4.420 nan 0.000 0.272 395 P C 0.963 178.439 177.300 0.294 0.000 1.254 395 P CA -0.136 63.130 63.100 0.277 0.000 0.795 395 P CB 0.586 32.388 31.700 0.170 0.000 1.022 396 L N 1.329 122.746 121.223 0.322 0.000 1.990 396 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 396 L C 1.596 178.511 176.870 0.075 0.000 1.072 396 L CA 2.034 56.925 54.840 0.085 0.000 0.755 396 L CB -1.617 40.553 42.059 0.185 0.000 0.889 396 L HN 0.418 nan 8.230 nan 0.000 0.432 397 N N -0.621 118.171 118.700 0.153 0.000 2.466 397 N HA -0.101 4.638 4.740 -0.001 0.000 0.211 397 N C 0.941 176.521 175.510 0.118 0.000 1.256 397 N CA 0.307 53.454 53.050 0.161 0.000 0.840 397 N CB -0.014 38.560 38.487 0.145 0.000 1.079 397 N HN 0.522 nan 8.380 nan 0.000 0.466 398 K N 0.234 120.693 120.400 0.098 0.000 2.608 398 K HA 0.161 4.480 4.320 -0.001 0.000 0.214 398 K C 0.381 177.020 176.600 0.066 0.000 1.469 398 K CA -0.242 56.091 56.287 0.078 0.000 1.012 398 K CB 0.707 33.258 32.500 0.084 0.000 1.211 398 K HN 0.256 nan 8.250 nan 0.000 0.627 399 I N 0.317 120.920 120.570 0.055 0.000 2.813 399 I HA 0.116 4.285 4.170 -0.001 0.000 0.287 399 I C -0.097 176.094 176.117 0.123 0.000 1.196 399 I CA 0.183 61.509 61.300 0.043 0.000 1.421 399 I CB 1.145 39.070 38.000 -0.125 0.000 1.365 399 I HN -0.095 nan 8.210 nan 0.000 0.591 400 S N 5.957 121.723 115.700 0.109 0.000 2.571 400 S HA 0.760 5.229 4.470 -0.001 0.000 0.284 400 S C -1.221 173.510 174.600 0.218 0.000 1.128 400 S CA -0.542 57.713 58.200 0.093 0.000 0.970 400 S CB 1.162 64.367 63.200 0.009 0.000 1.039 400 S HN 0.661 nan 8.310 nan 0.000 0.485 401 F N 4.913 124.878 119.950 0.025 0.000 2.635 401 F HA 0.482 5.008 4.527 -0.001 0.000 0.314 401 F C -0.332 175.444 175.800 -0.040 0.000 1.119 401 F CA -1.232 56.768 58.000 0.000 0.000 1.000 401 F CB 1.010 40.029 39.000 0.032 0.000 1.278 401 F HN 0.708 nan 8.300 nan 0.000 0.446 402 L N 6.717 127.506 121.223 -0.723 0.000 3.762 402 L HA -0.335 4.004 4.340 -0.001 0.000 0.460 402 L C 0.556 177.213 176.870 -0.355 0.000 1.255 402 L CA 0.614 55.060 54.840 -0.656 0.000 0.783 402 L CB -1.061 40.513 42.059 -0.808 0.000 1.600 402 L HN 0.770 nan 8.230 nan 0.000 0.862 403 K N -1.797 118.452 120.400 -0.251 0.000 3.130 403 K HA -0.168 4.151 4.320 -0.001 0.000 0.282 403 K C 0.307 176.790 176.600 -0.194 0.000 1.145 403 K CA 1.369 57.548 56.287 -0.180 0.000 0.831 403 K CB -0.916 31.488 32.500 -0.160 0.000 1.226 403 K HN 0.668 nan 8.250 nan 0.000 0.478 404 R N 0.214 120.555 120.500 -0.265 0.000 2.628 404 R HA 0.366 4.706 4.340 -0.001 0.000 0.288 404 R C 0.299 176.151 176.300 -0.746 0.000 0.980 404 R CA -0.408 55.439 56.100 -0.422 0.000 0.891 404 R CB 1.801 31.859 30.300 -0.403 0.000 1.188 404 R HN 0.181 nan 8.270 nan 0.000 0.450 405 T N -0.910 113.208 114.554 -0.726 0.000 2.923 405 T HA 0.689 5.038 4.350 -0.001 0.000 0.281 405 T C -0.309 173.777 174.700 -1.025 0.000 0.995 405 T CA -0.573 61.081 62.100 -0.742 0.000 0.985 405 T CB 0.830 69.530 68.868 -0.279 0.000 1.114 405 T HN 0.249 nan 8.240 nan 0.000 0.548 406 F N -0.527 119.429 119.950 0.010 0.000 2.620 406 F HA 0.748 5.274 4.527 -0.001 0.000 0.320 406 F C 0.140 176.076 175.800 0.226 0.000 1.069 406 F CA -1.054 57.006 58.000 0.099 0.000 0.953 406 F CB 2.183 41.193 39.000 0.017 0.000 1.322 406 F HN 0.805 nan 8.300 nan 0.000 0.479 407 E N 1.356 121.863 120.200 0.512 0.000 2.311 407 E HA 0.387 4.737 4.350 -0.001 0.000 0.281 407 E C -2.113 174.478 176.600 -0.015 0.000 0.905 407 E CA -0.886 55.657 56.400 0.238 0.000 0.778 407 E CB 1.936 31.685 29.700 0.080 0.000 1.240 407 E HN 0.584 nan 8.360 nan 0.000 0.410 408 L N 4.400 125.331 121.223 -0.486 0.000 2.385 408 L HA 0.357 4.696 4.340 -0.001 0.000 0.281 408 L C -0.640 175.964 176.870 -0.445 0.000 1.106 408 L CA 0.746 55.013 54.840 -0.956 0.000 0.856 408 L CB 0.529 41.824 42.059 -1.275 0.000 1.186 408 L HN 0.622 nan 8.230 nan 0.000 0.453 409 T N 2.443 116.794 114.554 -0.338 0.000 2.919 409 T HA 0.264 4.614 4.350 -0.001 0.000 0.282 409 T C 0.808 175.404 174.700 -0.173 0.000 1.020 409 T CA 0.001 61.990 62.100 -0.184 0.000 0.994 409 T CB 1.156 69.962 68.868 -0.104 0.000 1.180 409 T HN 0.622 nan 8.240 nan 0.000 0.566 410 D N -0.087 120.246 120.400 -0.111 0.000 2.312 410 D HA -0.055 4.585 4.640 -0.001 0.000 0.211 410 D C 1.003 177.257 176.300 -0.077 0.000 0.964 410 D CA 0.424 54.370 54.000 -0.090 0.000 0.877 410 D CB -0.075 40.687 40.800 -0.064 0.000 0.924 410 D HN 0.311 nan 8.370 nan 0.000 0.515 411 I N 0.663 121.190 120.570 -0.072 0.000 3.764 411 I HA 0.353 4.522 4.170 -0.001 0.000 0.336 411 I C 0.921 177.011 176.117 -0.045 0.000 1.465 411 I CA 0.485 61.755 61.300 -0.051 0.000 1.221 411 I CB -0.281 37.693 38.000 -0.042 0.000 1.348 411 I HN 0.278 nan 8.210 nan 0.000 0.432 412 G N 0.697 109.449 108.800 -0.080 0.000 2.562 412 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.250 412 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.250 412 G C -0.445 174.381 174.900 -0.124 0.000 1.269 412 G CA -0.141 44.911 45.100 -0.080 0.000 0.919 412 G HN 0.341 nan 8.290 nan 0.000 0.574 413 W N -0.937 120.345 121.300 -0.029 0.000 2.237 413 W HA 0.558 5.218 4.660 -0.001 0.000 0.335 413 W C 0.400 176.925 176.519 0.011 0.000 1.230 413 W CA -0.218 57.116 57.345 -0.018 0.000 1.253 413 W CB 1.383 30.803 29.460 -0.066 0.000 1.129 413 W HN 0.352 nan 8.180 nan 0.000 0.590 414 V N 2.515 122.636 119.914 0.345 0.000 2.686 414 V HA 0.364 4.484 4.120 -0.001 0.000 0.306 414 V C -0.334 175.912 176.094 0.253 0.000 1.065 414 V CA -1.053 61.372 62.300 0.207 0.000 0.894 414 V CB 1.842 33.715 31.823 0.082 0.000 1.004 414 V HN 0.525 nan 8.190 nan 0.000 0.424 415 S N 4.223 120.030 115.700 0.178 0.000 2.525 415 S HA 0.797 5.266 4.470 -0.001 0.000 0.290 415 S C -0.831 173.699 174.600 -0.116 0.000 1.152 415 S CA -0.862 57.371 58.200 0.054 0.000 1.072 415 S CB 1.624 64.904 63.200 0.134 0.000 1.027 415 S HN 0.643 nan 8.310 nan 0.000 0.500 416 K N 2.236 122.474 120.400 -0.270 0.000 2.502 416 K HA 0.434 4.754 4.320 -0.001 0.000 0.254 416 K C -0.893 175.595 176.600 -0.187 0.000 0.947 416 K CA -0.379 55.724 56.287 -0.307 0.000 0.834 416 K CB 1.686 33.840 32.500 -0.577 0.000 1.112 416 K HN 0.583 nan 8.250 nan 0.000 0.427 417 L N 2.777 123.975 121.223 -0.041 0.000 2.456 417 L HA 0.016 4.355 4.340 -0.001 0.000 0.272 417 L C 0.490 177.412 176.870 0.086 0.000 1.189 417 L CA -0.125 54.714 54.840 -0.002 0.000 0.846 417 L CB 0.281 42.363 42.059 0.038 0.000 1.111 417 L HN 0.730 nan 8.230 nan 0.000 0.475 418 D N 2.670 123.072 120.400 0.004 0.000 2.525 418 D HA -0.074 4.566 4.640 -0.001 0.000 0.235 418 D C 0.901 177.192 176.300 -0.014 0.000 1.137 418 D CA -0.024 53.977 54.000 0.001 0.000 0.868 418 D CB 0.789 41.577 40.800 -0.022 0.000 1.180 418 D HN 0.413 nan 8.370 nan 0.000 0.465 419 K N 1.914 122.217 120.400 -0.161 0.000 2.127 419 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 419 K C 2.025 178.642 176.600 0.029 0.000 1.047 419 K CA 1.474 57.590 56.287 -0.287 0.000 0.927 419 K CB -0.178 32.001 32.500 -0.535 0.000 0.716 419 K HN 0.413 nan 8.250 nan 0.000 0.450 420 S N 0.605 116.342 115.700 0.061 0.000 2.382 420 S HA -0.099 4.370 4.470 -0.001 0.000 0.228 420 S C 2.044 176.736 174.600 0.152 0.000 1.027 420 S CA 1.166 59.466 58.200 0.166 0.000 0.991 420 S CB -0.089 63.249 63.200 0.230 0.000 0.823 420 S HN 0.240 nan 8.310 nan 0.000 0.469 421 S N 1.242 116.985 115.700 0.072 0.000 2.399 421 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 421 S C 1.731 176.355 174.600 0.040 0.000 1.022 421 S CA 0.767 58.963 58.200 -0.006 0.000 0.983 421 S CB -0.289 62.892 63.200 -0.032 0.000 0.803 421 S HN 0.398 nan 8.310 nan 0.000 0.480 422 I N 1.259 121.896 120.570 0.113 0.000 2.162 422 I HA -0.103 4.066 4.170 -0.001 0.000 0.238 422 I C 2.200 178.403 176.117 0.144 0.000 1.076 422 I CA 1.140 62.537 61.300 0.161 0.000 1.353 422 I CB -1.317 36.876 38.000 0.320 0.000 1.063 422 I HN 0.271 nan 8.210 nan 0.000 0.408 423 L N 1.147 122.497 121.223 0.213 0.000 2.043 423 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 423 L C 2.884 179.837 176.870 0.138 0.000 1.075 423 L CA 1.788 56.749 54.840 0.201 0.000 0.752 423 L CB -0.712 41.517 42.059 0.283 0.000 0.891 423 L HN 0.399 nan 8.230 nan 0.000 0.432 424 R N 0.120 120.707 120.500 0.146 0.000 2.237 424 R HA -0.166 4.174 4.340 -0.001 0.000 0.219 424 R C 1.800 178.180 176.300 0.133 0.000 1.080 424 R CA 0.999 57.205 56.100 0.175 0.000 0.995 424 R CB -0.412 29.973 30.300 0.142 0.000 0.875 424 R HN 0.475 nan 8.270 nan 0.000 0.462 425 Q N 0.790 120.622 119.800 0.054 0.000 2.369 425 Q HA 0.036 4.375 4.340 -0.001 0.000 0.206 425 Q C 1.903 177.880 176.000 -0.040 0.000 0.963 425 Q CA 0.879 56.694 55.803 0.021 0.000 0.894 425 Q CB 0.073 28.806 28.738 -0.008 0.000 0.965 425 Q HN 0.433 nan 8.270 nan 0.000 0.475 426 L N -0.161 121.019 121.223 -0.071 0.000 2.209 426 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 426 L C 2.314 179.066 176.870 -0.197 0.000 1.094 426 L CA 0.820 55.553 54.840 -0.178 0.000 0.790 426 L CB -0.097 41.811 42.059 -0.251 0.000 0.932 426 L HN 0.215 nan 8.230 nan 0.000 0.447 427 E N -0.582 119.534 120.200 -0.141 0.000 2.122 427 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 427 E C -0.032 176.294 176.600 -0.456 0.000 0.977 427 E CA 0.369 56.582 56.400 -0.312 0.000 0.820 427 E CB 0.280 29.803 29.700 -0.295 0.000 0.770 427 E HN 0.263 nan 8.360 nan 0.000 0.462 428 W N -0.083 121.166 121.300 -0.085 0.000 2.706 428 W HA 0.471 5.130 4.660 -0.001 0.000 0.346 428 W C -0.501 176.011 176.519 -0.012 0.000 1.071 428 W CA -0.813 56.502 57.345 -0.051 0.000 1.206 428 W CB 1.922 31.340 29.460 -0.071 0.000 1.413 428 W HN -0.293 nan 8.180 nan 0.000 0.542 429 S N 1.639 117.527 115.700 0.314 0.000 2.575 429 S HA 0.308 4.778 4.470 -0.001 0.000 0.278 429 S C -1.023 173.679 174.600 0.170 0.000 1.139 429 S CA -0.916 57.390 58.200 0.177 0.000 0.954 429 S CB 0.852 64.070 63.200 0.029 0.000 1.054 429 S HN 0.450 nan 8.310 nan 0.000 0.483 430 K N 3.957 124.378 120.400 0.036 0.000 2.228 430 K HA 0.214 4.533 4.320 -0.001 0.000 0.284 430 K C 0.190 176.721 176.600 -0.115 0.000 1.088 430 K CA 0.029 56.168 56.287 -0.247 0.000 0.941 430 K CB -0.231 32.027 32.500 -0.403 0.000 1.158 430 K HN 0.644 nan 8.250 nan 0.000 0.438 431 T N 1.669 116.201 114.554 -0.035 0.000 2.698 431 T HA -0.014 4.335 4.350 -0.001 0.000 0.295 431 T C 1.105 175.797 174.700 -0.014 0.000 1.007 431 T CA -0.146 61.978 62.100 0.040 0.000 0.980 431 T CB 1.083 70.085 68.868 0.223 0.000 1.036 431 T HN 0.458 nan 8.240 nan 0.000 0.526 432 T N 0.957 115.507 114.554 -0.006 0.000 3.054 432 T HA 0.230 4.579 4.350 -0.001 0.000 0.255 432 T C 0.165 174.831 174.700 -0.057 0.000 1.035 432 T CA -0.182 61.896 62.100 -0.037 0.000 0.941 432 T CB 0.079 68.931 68.868 -0.027 0.000 1.026 432 T HN 0.480 nan 8.240 nan 0.000 0.533 433 S N 1.751 117.402 115.700 -0.080 0.000 2.537 433 S HA 0.584 5.053 4.470 -0.001 0.000 0.301 433 S C -0.472 173.960 174.600 -0.280 0.000 1.092 433 S CA -1.032 57.064 58.200 -0.173 0.000 1.048 433 S CB 1.572 64.644 63.200 -0.214 0.000 1.053 433 S HN 0.094 nan 8.310 nan 0.000 0.501 434 R N 2.521 122.888 120.500 -0.222 0.000 2.389 434 R HA 0.267 4.606 4.340 -0.001 0.000 0.295 434 R C -0.367 175.777 176.300 -0.260 0.000 1.075 434 R CA -0.013 55.988 56.100 -0.165 0.000 1.005 434 R CB 0.061 30.318 30.300 -0.072 0.000 0.987 434 R HN 0.712 nan 8.270 nan 0.000 0.452 435 H N 3.756 122.842 119.070 0.026 0.000 2.466 435 H HA 0.231 4.786 4.556 -0.001 0.000 0.338 435 H C 0.913 176.267 175.328 0.042 0.000 1.091 435 H CA -0.578 55.495 56.048 0.042 0.000 1.207 435 H CB 1.965 31.768 29.762 0.069 0.000 1.466 435 H HN 0.258 nan 8.280 nan 0.000 0.493 436 M N 1.990 121.674 119.600 0.139 0.000 2.561 436 M HA 0.095 4.574 4.480 -0.001 0.000 0.238 436 M C 0.310 176.666 176.300 0.094 0.000 1.131 436 M CA 0.293 55.647 55.300 0.090 0.000 1.046 436 M CB -0.095 32.538 32.600 0.055 0.000 1.532 436 M HN 0.258 nan 8.290 nan 0.000 0.497 437 V N -2.018 117.971 119.914 0.124 0.000 3.203 437 V HA 0.497 4.616 4.120 -0.001 0.000 0.305 437 V C -0.160 176.007 176.094 0.121 0.000 1.361 437 V CA -1.414 60.949 62.300 0.105 0.000 1.066 437 V CB 2.102 33.973 31.823 0.080 0.000 1.085 437 V HN -0.005 nan 8.190 nan 0.000 0.456 438 I N 2.470 123.110 120.570 0.116 0.000 2.471 438 I HA 0.479 4.648 4.170 -0.001 0.000 0.286 438 I C 0.293 176.445 176.117 0.060 0.000 1.079 438 I CA 0.588 61.974 61.300 0.143 0.000 1.398 438 I CB 0.204 38.314 38.000 0.184 0.000 1.403 438 I HN 1.006 nan 8.210 nan 0.000 0.530 439 E N 4.959 125.160 120.200 0.002 0.000 2.439 439 E HA 0.455 4.804 4.350 -0.001 0.000 0.279 439 E C -1.590 174.926 176.600 -0.140 0.000 1.077 439 E CA -1.064 55.307 56.400 -0.048 0.000 0.849 439 E CB 1.233 30.941 29.700 0.012 0.000 1.408 439 E HN 0.456 nan 8.360 nan 0.000 0.457 440 E N 0.166 120.281 120.200 -0.141 0.000 2.283 440 E HA 0.456 4.805 4.350 -0.001 0.000 0.267 440 E C -0.788 175.694 176.600 -0.198 0.000 1.045 440 E CA -0.731 55.533 56.400 -0.227 0.000 0.884 440 E CB 1.857 31.398 29.700 -0.264 0.000 1.106 440 E HN 0.428 nan 8.360 nan 0.000 0.408 441 T N 0.237 114.631 114.554 -0.267 0.000 2.909 441 T HA 0.337 4.686 4.350 -0.001 0.000 0.299 441 T C -0.965 173.594 174.700 -0.235 0.000 1.073 441 T CA -0.426 61.592 62.100 -0.137 0.000 0.999 441 T CB 0.588 69.449 68.868 -0.012 0.000 1.098 441 T HN 0.465 nan 8.240 nan 0.000 0.477 442 Y N 1.103 121.450 120.300 0.078 0.000 2.445 442 Y HA 0.334 4.883 4.550 -0.001 0.000 0.247 442 Y C 1.313 177.276 175.900 0.106 0.000 1.129 442 Y CA -0.456 57.714 58.100 0.116 0.000 1.251 442 Y CB 0.609 39.133 38.460 0.107 0.000 1.176 442 Y HN 0.565 nan 8.280 nan 0.000 0.522 443 D N 0.724 121.242 120.400 0.198 0.000 2.885 443 D HA 0.099 4.738 4.640 -0.001 0.000 0.234 443 D C 0.671 177.035 176.300 0.106 0.000 1.129 443 D CA 0.527 54.609 54.000 0.137 0.000 0.991 443 D CB -0.455 40.409 40.800 0.107 0.000 1.137 443 D HN 0.319 nan 8.370 nan 0.000 0.459 444 L N -0.034 121.268 121.223 0.133 0.000 2.693 444 L HA 0.307 4.646 4.340 -0.001 0.000 0.235 444 L C 1.156 178.088 176.870 0.104 0.000 1.127 444 L CA -0.174 54.726 54.840 0.100 0.000 0.914 444 L CB 0.395 42.517 42.059 0.106 0.000 1.193 444 L HN 0.131 nan 8.230 nan 0.000 0.502 445 A N 1.002 123.886 122.820 0.107 0.000 3.091 445 A HA 0.329 4.648 4.320 -0.001 0.000 0.264 445 A C -0.116 177.504 177.584 0.060 0.000 1.673 445 A CA -0.095 51.996 52.037 0.089 0.000 1.362 445 A CB -0.528 18.519 19.000 0.078 0.000 1.137 445 A HN -0.040 nan 8.150 nan 0.000 0.617 446 K N 0.350 120.780 120.400 0.049 0.000 2.371 446 K HA 0.232 4.551 4.320 -0.001 0.000 0.251 446 K C 0.583 177.198 176.600 0.024 0.000 0.934 446 K CA -0.609 55.697 56.287 0.030 0.000 0.798 446 K CB 1.863 34.373 32.500 0.018 0.000 1.204 446 K HN 0.579 nan 8.250 nan 0.000 0.427 447 E N 1.755 121.969 120.200 0.023 0.000 2.097 447 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 447 E C 0.415 177.019 176.600 0.008 0.000 1.000 447 E CA 2.014 58.428 56.400 0.023 0.000 0.804 447 E CB 0.319 30.032 29.700 0.022 0.000 0.740 447 E HN 0.559 nan 8.360 nan 0.000 0.454 448 E N 0.183 120.382 120.200 -0.003 0.000 2.118 448 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 448 E C 2.106 178.684 176.600 -0.038 0.000 0.992 448 E CA 0.858 57.248 56.400 -0.016 0.000 0.804 448 E CB -0.128 29.561 29.700 -0.018 0.000 0.741 448 E HN 0.079 nan 8.360 nan 0.000 0.458 449 R N 0.330 120.802 120.500 -0.047 0.000 2.090 449 R HA 0.007 4.346 4.340 -0.001 0.000 0.228 449 R C 2.270 178.468 176.300 -0.170 0.000 1.110 449 R CA 1.279 57.321 56.100 -0.097 0.000 0.973 449 R CB -0.724 29.530 30.300 -0.076 0.000 0.869 449 R HN 0.360 nan 8.270 nan 0.000 0.440 450 G N 0.399 109.141 108.800 -0.096 0.000 2.459 450 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 450 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 450 G C 1.407 176.260 174.900 -0.078 0.000 1.183 450 G CA 1.189 46.245 45.100 -0.073 0.000 0.776 450 G HN 0.343 nan 8.290 nan 0.000 0.552 451 V N -0.322 119.577 119.914 -0.026 0.000 2.759 451 V HA -0.115 4.004 4.120 -0.001 0.000 0.256 451 V C 2.349 178.426 176.094 -0.028 0.000 1.080 451 V CA 2.582 64.883 62.300 0.002 0.000 1.101 451 V CB -0.229 31.608 31.823 0.024 0.000 0.698 451 V HN 0.525 nan 8.190 nan 0.000 0.477 452 Q N -0.041 119.712 119.800 -0.078 0.000 2.083 452 Q HA -0.073 4.266 4.340 -0.001 0.000 0.198 452 Q C 2.167 178.083 176.000 -0.139 0.000 0.969 452 Q CA 2.042 57.794 55.803 -0.085 0.000 0.838 452 Q CB -0.188 28.497 28.738 -0.089 0.000 0.900 452 Q HN 0.726 nan 8.270 nan 0.000 0.436 453 L N 0.372 121.415 121.223 -0.300 0.000 2.291 453 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 453 L C 2.070 178.799 176.870 -0.236 0.000 1.120 453 L CA 0.805 55.374 54.840 -0.452 0.000 0.799 453 L CB -0.235 41.159 42.059 -1.108 0.000 0.925 453 L HN 0.275 nan 8.230 nan 0.000 0.446 454 E N 0.059 120.204 120.200 -0.092 0.000 2.076 454 E HA -0.223 4.127 4.350 -0.001 0.000 0.190 454 E C 1.941 178.661 176.600 0.200 0.000 0.979 454 E CA 0.770 57.219 56.400 0.082 0.000 0.807 454 E CB 0.104 29.883 29.700 0.132 0.000 0.761 454 E HN 0.271 nan 8.360 nan 0.000 0.454 455 E N 1.231 121.502 120.200 0.118 0.000 2.150 455 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 455 E C 1.862 178.534 176.600 0.120 0.000 0.985 455 E CA 0.470 56.944 56.400 0.123 0.000 0.814 455 E CB -0.147 29.594 29.700 0.068 0.000 0.752 455 E HN 0.109 nan 8.360 nan 0.000 0.466 456 L N 0.599 121.862 121.223 0.067 0.000 2.131 456 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 456 L C 2.093 179.042 176.870 0.132 0.000 1.092 456 L CA 1.730 56.610 54.840 0.066 0.000 0.759 456 L CB -0.329 41.715 42.059 -0.025 0.000 0.903 456 L HN 0.192 nan 8.230 nan 0.000 0.435 457 Q N -1.675 118.229 119.800 0.174 0.000 2.079 457 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 457 Q C 2.140 178.424 176.000 0.473 0.000 0.974 457 Q CA 1.795 57.786 55.803 0.313 0.000 0.840 457 Q CB -0.118 28.877 28.738 0.428 0.000 0.898 457 Q HN 0.432 nan 8.270 nan 0.000 0.430 458 V N 0.623 120.741 119.914 0.339 0.000 2.515 458 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 458 V C 2.122 178.345 176.094 0.215 0.000 1.058 458 V CA 1.597 64.037 62.300 0.233 0.000 1.064 458 V CB -0.910 30.999 31.823 0.143 0.000 0.675 458 V HN 0.377 nan 8.190 nan 0.000 0.461 459 A N 0.402 123.354 122.820 0.221 0.000 1.855 459 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 459 A C 2.455 180.258 177.584 0.365 0.000 1.191 459 A CA 1.953 54.123 52.037 0.223 0.000 0.613 459 A CB -0.911 18.202 19.000 0.189 0.000 0.829 459 A HN 0.541 nan 8.150 nan 0.000 0.442 460 A N -0.127 122.973 122.820 0.466 0.000 1.940 460 A HA 0.133 4.452 4.320 -0.001 0.000 0.219 460 A C 2.468 180.512 177.584 0.767 0.000 1.176 460 A CA 2.105 54.568 52.037 0.710 0.000 0.631 460 A CB -1.017 18.241 19.000 0.430 0.000 0.814 460 A HN 1.135 nan 8.150 nan 0.000 0.446 461 A N -0.021 123.195 122.820 0.660 0.000 1.948 461 A HA 0.079 4.399 4.320 -0.001 0.000 0.220 461 A C 2.413 180.220 177.584 0.371 0.000 1.177 461 A CA 2.069 54.418 52.037 0.520 0.000 0.636 461 A CB -0.959 18.128 19.000 0.145 0.000 0.815 461 A HN 1.184 nan 8.150 nan 0.000 0.449 462 A N -1.693 121.268 122.820 0.235 0.000 2.125 462 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 462 A C 1.795 179.373 177.584 -0.009 0.000 1.156 462 A CA 1.356 53.430 52.037 0.061 0.000 0.671 462 A CB -0.776 18.194 19.000 -0.050 0.000 0.794 462 A HN 0.709 nan 8.150 nan 0.000 0.459 463 H N -0.962 118.237 119.070 0.215 0.000 2.553 463 H HA 0.327 4.882 4.556 -0.001 0.000 0.265 463 H C 1.098 176.531 175.328 0.175 0.000 0.964 463 H CA 0.820 56.941 56.048 0.122 0.000 1.156 463 H CB 0.296 30.044 29.762 -0.023 0.000 1.411 463 H HN 0.619 nan 8.280 nan 0.000 0.558 464 G N 0.766 109.783 108.800 0.361 0.000 2.484 464 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.685 464 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.685 464 G C 0.300 175.265 174.900 0.108 0.000 1.294 464 G CA -0.044 45.194 45.100 0.231 0.000 0.879 464 G HN 0.256 nan 8.290 nan 0.000 0.646 465 Q N -0.379 119.186 119.800 -0.390 0.000 2.135 465 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 465 Q C 2.206 178.144 176.000 -0.104 0.000 0.981 465 Q CA 2.393 57.752 55.803 -0.740 0.000 0.856 465 Q CB -0.091 28.100 28.738 -0.912 0.000 0.902 465 Q HN 0.744 nan 8.270 nan 0.000 0.425 466 E N -0.797 119.405 120.200 0.003 0.000 2.106 466 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 466 E C 1.646 178.368 176.600 0.204 0.000 0.984 466 E CA 1.048 57.500 56.400 0.087 0.000 0.806 466 E CB -0.211 29.524 29.700 0.059 0.000 0.750 466 E HN 0.468 nan 8.360 nan 0.000 0.458 467 F N 0.298 120.329 119.950 0.135 0.000 2.206 467 F HA -0.070 4.457 4.527 -0.001 0.000 0.298 467 F C 1.828 177.803 175.800 0.292 0.000 1.090 467 F CA 1.064 59.184 58.000 0.201 0.000 1.323 467 F CB -0.439 38.661 39.000 0.168 0.000 1.028 467 F HN 0.094 nan 8.300 nan 0.000 0.492 468 F N 1.384 121.423 119.950 0.147 0.000 2.126 468 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 468 F C 2.187 178.001 175.800 0.023 0.000 1.096 468 F CA 2.019 60.081 58.000 0.102 0.000 1.255 468 F CB -0.675 38.480 39.000 0.258 0.000 0.997 468 F HN -0.084 nan 8.300 nan 0.000 0.479 469 N N 0.070 118.870 118.700 0.167 0.000 2.120 469 N HA -0.209 4.530 4.740 -0.001 0.000 0.188 469 N C 1.836 177.361 175.510 0.025 0.000 1.024 469 N CA 1.429 54.529 53.050 0.082 0.000 0.852 469 N CB -0.946 37.619 38.487 0.131 0.000 1.003 469 N HN 0.382 nan 8.380 nan 0.000 0.424 470 F N 1.815 121.699 119.950 -0.111 0.000 2.095 470 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 470 F C 2.180 177.942 175.800 -0.062 0.000 1.104 470 F CA 0.993 58.938 58.000 -0.092 0.000 1.232 470 F CB -0.581 38.332 39.000 -0.145 0.000 0.987 470 F HN -0.215 nan 8.300 nan 0.000 0.475 471 V N -0.712 118.967 119.914 -0.393 0.000 2.295 471 V HA -0.340 3.779 4.120 -0.001 0.000 0.246 471 V C 2.673 178.509 176.094 -0.431 0.000 1.049 471 V CA 1.970 63.974 62.300 -0.492 0.000 1.024 471 V CB -0.977 30.519 31.823 -0.544 0.000 0.648 471 V HN 0.569 nan 8.190 nan 0.000 0.447 472 C N -0.484 118.558 119.300 -0.431 0.000 2.419 472 C HA -0.131 4.328 4.460 -0.001 0.000 0.281 472 C C 2.878 177.733 174.990 -0.224 0.000 1.336 472 C CA 1.206 60.012 59.018 -0.354 0.000 1.770 472 C CB -1.313 26.165 27.740 -0.437 0.000 1.929 472 C HN 0.536 nan 8.230 nan 0.000 0.509 473 R N 1.100 121.488 120.500 -0.187 0.000 2.096 473 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 473 R C 2.084 178.269 176.300 -0.192 0.000 1.127 473 R CA 2.016 58.045 56.100 -0.119 0.000 0.968 473 R CB -0.196 30.088 30.300 -0.026 0.000 0.861 473 R HN 0.555 nan 8.270 nan 0.000 0.440 474 E N 0.414 120.385 120.200 -0.382 0.000 2.122 474 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 474 E C 1.927 178.336 176.600 -0.317 0.000 0.977 474 E CA 0.789 56.866 56.400 -0.539 0.000 0.820 474 E CB -0.199 28.739 29.700 -1.270 0.000 0.770 474 E HN 0.379 nan 8.360 nan 0.000 0.462 475 L N 0.616 121.693 121.223 -0.244 0.000 2.083 475 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 475 L C 2.271 179.171 176.870 0.051 0.000 1.083 475 L CA 1.565 56.397 54.840 -0.014 0.000 0.752 475 L CB -0.354 41.715 42.059 0.017 0.000 0.899 475 L HN 0.244 nan 8.230 nan 0.000 0.433 476 E N -0.474 119.679 120.200 -0.079 0.000 2.204 476 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 476 E C 2.218 178.782 176.600 -0.060 0.000 0.989 476 E CA 0.545 56.883 56.400 -0.103 0.000 0.824 476 E CB 0.017 29.658 29.700 -0.098 0.000 0.756 476 E HN 0.338 nan 8.360 nan 0.000 0.477 477 R N 0.869 121.346 120.500 -0.039 0.000 2.119 477 R HA -0.073 4.267 4.340 -0.001 0.000 0.222 477 R C 1.824 178.207 176.300 0.139 0.000 1.088 477 R CA 0.907 57.018 56.100 0.018 0.000 0.984 477 R CB 0.196 30.483 30.300 -0.021 0.000 0.884 477 R HN 0.175 nan 8.270 nan 0.000 0.447 478 Q N -0.134 119.745 119.800 0.132 0.000 2.472 478 Q HA -0.069 4.271 4.340 -0.001 0.000 0.208 478 Q C 1.354 177.593 176.000 0.398 0.000 0.958 478 Q CA 0.474 56.445 55.803 0.279 0.000 0.932 478 Q CB 0.387 29.187 28.738 0.104 0.000 1.007 478 Q HN 0.482 nan 8.270 nan 0.000 0.508 479 Q N -0.201 119.692 119.800 0.156 0.000 2.500 479 Q HA -0.020 4.320 4.340 -0.001 0.000 0.213 479 Q C 1.503 177.495 176.000 -0.012 0.000 0.974 479 Q CA 0.770 56.527 55.803 -0.077 0.000 0.918 479 Q CB 0.142 28.667 28.738 -0.355 0.000 0.980 479 Q HN 0.302 nan 8.270 nan 0.000 0.505 480 A N -0.771 122.069 122.820 0.033 0.000 2.195 480 A HA -0.002 4.317 4.320 -0.001 0.000 0.210 480 A C 0.961 178.443 177.584 -0.171 0.000 1.165 480 A CA 0.344 52.312 52.037 -0.113 0.000 0.806 480 A CB 0.051 18.921 19.000 -0.217 0.000 0.847 480 A HN 0.311 nan 8.150 nan 0.000 0.482 481 Y N -0.402 119.936 120.300 0.063 0.000 2.498 481 Y HA 0.214 4.763 4.550 -0.001 0.000 0.259 481 Y C 0.181 176.137 175.900 0.092 0.000 1.086 481 Y CA 0.630 58.779 58.100 0.080 0.000 1.287 481 Y CB 0.757 39.257 38.460 0.066 0.000 1.146 481 Y HN 0.090 nan 8.280 nan 0.000 0.523 482 T N -0.061 114.670 114.554 0.295 0.000 3.032 482 T HA 0.180 4.529 4.350 -0.001 0.000 0.312 482 T C -1.034 173.853 174.700 0.311 0.000 1.078 482 T CA -0.827 61.444 62.100 0.284 0.000 1.028 482 T CB 2.025 71.062 68.868 0.282 0.000 1.091 482 T HN -0.192 nan 8.240 nan 0.000 0.457 483 Q N 2.985 122.903 119.800 0.197 0.000 2.348 483 Q HA 0.537 4.876 4.340 -0.001 0.000 0.251 483 Q C -0.945 175.189 176.000 0.223 0.000 1.113 483 Q CA -0.040 55.838 55.803 0.124 0.000 0.902 483 Q CB -0.440 28.343 28.738 0.074 0.000 1.333 483 Q HN 0.582 nan 8.270 nan 0.000 0.457 484 F N -0.677 119.248 119.950 -0.041 0.000 2.741 484 F HA 0.692 5.218 4.527 -0.001 0.000 0.313 484 F C -1.193 174.541 175.800 -0.110 0.000 1.153 484 F CA -1.196 56.762 58.000 -0.069 0.000 0.931 484 F CB 0.844 39.799 39.000 -0.075 0.000 1.335 484 F HN 0.047 nan 8.300 nan 0.000 0.460 485 S N 0.859 116.492 115.700 -0.110 0.000 2.525 485 S HA 0.718 5.188 4.470 -0.001 0.000 0.290 485 S C -1.071 173.270 174.600 -0.431 0.000 1.152 485 S CA -0.677 57.332 58.200 -0.318 0.000 1.072 485 S CB 1.740 64.802 63.200 -0.230 0.000 1.027 485 S HN 0.557 nan 8.310 nan 0.000 0.500 486 V N 4.797 124.478 119.914 -0.389 0.000 2.311 486 V HA 0.327 4.446 4.120 -0.001 0.000 0.275 486 V C -0.947 175.086 176.094 -0.102 0.000 1.022 486 V CA -0.649 61.498 62.300 -0.256 0.000 0.830 486 V CB -0.138 31.572 31.823 -0.188 0.000 1.012 486 V HN 0.748 nan 8.190 nan 0.000 0.452 487 Y N 2.233 122.635 120.300 0.171 0.000 2.296 487 Y HA 0.375 4.924 4.550 -0.001 0.000 0.343 487 Y C 1.330 177.402 175.900 0.286 0.000 1.292 487 Y CA -0.476 57.740 58.100 0.194 0.000 1.490 487 Y CB 0.426 39.010 38.460 0.207 0.000 1.359 487 Y HN 0.689 nan 8.280 nan 0.000 0.599 488 S N -0.192 115.733 115.700 0.376 0.000 2.655 488 S HA 0.087 4.556 4.470 -0.001 0.000 0.265 488 S C 0.750 175.431 174.600 0.135 0.000 1.240 488 S CA -0.576 57.799 58.200 0.291 0.000 0.986 488 S CB 0.310 63.607 63.200 0.161 0.000 0.985 488 S HN 0.665 nan 8.310 nan 0.000 0.562 489 Y N 1.138 121.326 120.300 -0.186 0.000 2.114 489 Y HA -0.134 4.415 4.550 -0.001 0.000 0.284 489 Y C 1.818 177.488 175.900 -0.384 0.000 1.143 489 Y CA 2.354 60.028 58.100 -0.710 0.000 1.135 489 Y CB -0.830 37.362 38.460 -0.447 0.000 0.980 489 Y HN 0.728 nan 8.280 nan 0.000 0.499 490 D N 0.081 120.332 120.400 -0.249 0.000 2.104 490 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 490 D C 2.319 178.466 176.300 -0.254 0.000 0.994 490 D CA 1.665 55.510 54.000 -0.259 0.000 0.830 490 D CB -0.724 40.025 40.800 -0.085 0.000 0.959 490 D HN 0.473 nan 8.370 nan 0.000 0.452 491 A N 0.969 123.693 122.820 -0.159 0.000 1.883 491 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 491 A C 2.325 179.758 177.584 -0.253 0.000 1.186 491 A CA 2.552 54.495 52.037 -0.156 0.000 0.624 491 A CB -0.791 18.175 19.000 -0.055 0.000 0.822 491 A HN 0.257 nan 8.150 nan 0.000 0.444 492 A N -0.978 121.698 122.820 -0.240 0.000 1.898 492 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 492 A C 2.175 179.598 177.584 -0.268 0.000 1.181 492 A CA 1.503 53.419 52.037 -0.202 0.000 0.620 492 A CB -0.438 18.534 19.000 -0.046 0.000 0.819 492 A HN 0.322 nan 8.150 nan 0.000 0.442 493 R N 0.058 120.294 120.500 -0.441 0.000 2.127 493 R HA -0.094 4.245 4.340 -0.001 0.000 0.238 493 R C 2.018 178.174 176.300 -0.241 0.000 1.134 493 R CA 1.569 57.427 56.100 -0.404 0.000 0.975 493 R CB -0.584 29.351 30.300 -0.608 0.000 0.865 493 R HN 0.689 nan 8.270 nan 0.000 0.447 494 K N 0.348 120.618 120.400 -0.218 0.000 2.217 494 K HA -0.015 4.304 4.320 -0.001 0.000 0.202 494 K C 1.981 178.501 176.600 -0.133 0.000 1.051 494 K CA 0.768 56.963 56.287 -0.153 0.000 0.952 494 K CB 0.024 32.442 32.500 -0.138 0.000 0.736 494 K HN 0.100 nan 8.250 nan 0.000 0.453 495 I N 1.029 121.506 120.570 -0.155 0.000 2.353 495 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 495 I C 2.150 178.221 176.117 -0.076 0.000 1.119 495 I CA 0.761 61.987 61.300 -0.122 0.000 1.417 495 I CB -0.096 37.811 38.000 -0.155 0.000 1.078 495 I HN 0.128 nan 8.210 nan 0.000 0.421 496 L N 0.512 121.689 121.223 -0.076 0.000 2.012 496 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 496 L C 2.885 179.729 176.870 -0.044 0.000 1.073 496 L CA 1.560 56.372 54.840 -0.047 0.000 0.748 496 L CB -0.713 41.316 42.059 -0.050 0.000 0.891 496 L HN 0.264 nan 8.230 nan 0.000 0.431 497 A N -0.188 122.595 122.820 -0.062 0.000 1.883 497 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 497 A C 1.892 179.452 177.584 -0.040 0.000 1.186 497 A CA 2.134 54.140 52.037 -0.051 0.000 0.624 497 A CB -0.599 18.363 19.000 -0.064 0.000 0.822 497 A HN 0.373 nan 8.150 nan 0.000 0.444 498 D N -0.632 119.740 120.400 -0.047 0.000 2.117 498 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 498 D C 2.114 178.399 176.300 -0.024 0.000 0.987 498 D CA 1.082 55.060 54.000 -0.036 0.000 0.829 498 D CB -0.326 40.447 40.800 -0.045 0.000 0.961 498 D HN 0.427 nan 8.370 nan 0.000 0.460 499 R N 0.301 120.787 120.500 -0.023 0.000 2.189 499 R HA -0.012 4.328 4.340 -0.001 0.000 0.223 499 R C 1.383 177.679 176.300 -0.006 0.000 1.092 499 R CA 0.759 56.852 56.100 -0.011 0.000 0.989 499 R CB 0.277 30.573 30.300 -0.007 0.000 0.876 499 R HN 0.230 nan 8.270 nan 0.000 0.457 500 K N 0.610 121.005 120.400 -0.008 0.000 2.958 500 K HA 0.149 4.468 4.320 -0.001 0.000 0.304 500 K C 0.198 176.794 176.600 -0.005 0.000 0.995 500 K CA -0.481 55.805 56.287 -0.002 0.000 1.492 500 K CB -0.045 32.455 32.500 0.001 0.000 1.842 500 K HN 0.021 nan 8.250 nan 0.000 0.725 501 R N 0.000 120.498 120.500 -0.004 0.000 2.786 501 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 501 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 501 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535