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 2wp5_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMSKAFDLV VIGAGSGGLE AGWNAATLYG KRVAVVDVQT SHGPPFYAAL DATA SEQUENCE GGTcVNVGcV PKKLMVTGAQ YMDHLRESAG FGWEFDGSSV KANWKKLIAA DATA SEQUENCE KNEAVLDINK SYEGMFNDTE GLDFFLGWGS LESKNVVVVR ETADPKSAVK DATA SEQUENCE ERLQADHILL ATGSWPQMPA IPGIEHCISS NEAFYLPEPP RRVLTVGGGF DATA SEQUENCE ISVEFAGIFN AYKPPGGKVT LCYRNNLILR GFDETIREEV TKQLTANGIE DATA SEQUENCE IMTNENPAKV SLNTDGSKHV TFESGKTLDV DVVMMAIGRI PRTNDLQLGN DATA SEQUENCE VGVKLTPKGG VQVDEFSRTN VPNIYAIGDI TDRLMLTPVA INEGAALVDT DATA SEQUENCE VFGNKPRKTD HTRVASAVFS IPPIGTCGLI EEVAAKEFEK VAVYMSSFTP DATA SEQUENCE LMHNISGSKY KKFVAKIVTN HSDGTVLGVH LLGDGAPEII QAVGVCLRLN DATA SEQUENCE AKISDFYNTI GVHPTSAEEL CSMRTPSYYY VKGEKMEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.633 174.600 0.054 0.000 1.055 -1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 -1 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 0 H N -1.208 117.864 119.070 0.002 0.000 3.068 0 H HA 0.643 5.197 4.556 -0.005 0.000 0.342 0 H C -1.095 174.234 175.328 0.002 0.000 1.284 0 H CA -1.004 55.046 56.048 0.003 0.000 1.181 0 H CB 0.328 30.093 29.762 0.006 0.000 1.898 0 H HN 0.490 nan 8.280 nan 0.000 0.540 1 M N 1.631 121.304 119.600 0.121 0.000 2.245 1 M HA 0.187 4.664 4.480 -0.005 0.000 0.344 1 M C 0.308 176.648 176.300 0.067 0.000 1.170 1 M CA 0.172 55.504 55.300 0.053 0.000 1.135 1 M CB 0.916 33.540 32.600 0.039 0.000 1.574 1 M HN 0.674 nan 8.290 nan 0.000 0.452 2 S N 2.591 118.305 115.700 0.024 0.000 2.564 2 S HA 0.160 4.627 4.470 -0.005 0.000 0.278 2 S C -0.161 174.458 174.600 0.031 0.000 1.333 2 S CA -0.619 57.599 58.200 0.029 0.000 1.048 2 S CB 0.466 63.670 63.200 0.006 0.000 0.900 2 S HN 0.410 nan 8.310 nan 0.000 0.505 3 K N 2.104 122.536 120.400 0.054 0.000 2.484 3 K HA 0.233 4.550 4.320 -0.005 0.000 0.280 3 K C -0.201 176.397 176.600 -0.002 0.000 1.013 3 K CA 0.108 56.414 56.287 0.032 0.000 1.029 3 K CB 0.347 32.958 32.500 0.184 0.000 0.902 3 K HN 0.545 nan 8.250 nan 0.000 0.481 4 A N 3.793 126.448 122.820 -0.275 0.000 2.355 4 A HA 0.751 5.069 4.320 -0.005 0.000 0.317 4 A C -1.214 176.060 177.584 -0.515 0.000 1.094 4 A CA -0.679 51.237 52.037 -0.202 0.000 0.764 4 A CB 0.532 19.461 19.000 -0.119 0.000 1.230 4 A HN 0.556 nan 8.150 nan 0.000 0.448 5 F N 0.242 120.221 119.950 0.049 0.000 2.613 5 F HA 0.356 4.879 4.527 -0.005 0.000 0.310 5 F C 0.793 176.651 175.800 0.097 0.000 1.085 5 F CA -0.616 57.427 58.000 0.072 0.000 0.945 5 F CB 2.257 41.302 39.000 0.074 0.000 1.298 5 F HN 0.672 nan 8.300 nan 0.000 0.455 6 D N 0.637 121.225 120.400 0.313 0.000 2.162 6 D HA 0.020 4.657 4.640 -0.005 0.000 0.203 6 D C -0.176 176.377 176.300 0.421 0.000 0.967 6 D CA 1.437 55.636 54.000 0.332 0.000 0.840 6 D CB 0.598 41.541 40.800 0.237 0.000 0.972 6 D HN 0.134 nan 8.370 nan 0.000 0.482 7 L N 0.720 122.127 121.223 0.307 0.000 2.436 7 L HA 0.335 4.672 4.340 -0.005 0.000 0.268 7 L C -1.381 175.574 176.870 0.143 0.000 0.974 7 L CA -0.652 54.347 54.840 0.266 0.000 0.826 7 L CB 2.400 44.541 42.059 0.137 0.000 1.291 7 L HN -0.365 nan 8.230 nan 0.000 0.406 8 V N 5.443 125.421 119.914 0.107 0.000 2.487 8 V HA 0.587 4.704 4.120 -0.005 0.000 0.298 8 V C -0.621 175.490 176.094 0.029 0.000 1.028 8 V CA -0.671 61.606 62.300 -0.038 0.000 0.860 8 V CB 1.965 33.730 31.823 -0.098 0.000 0.991 8 V HN 0.507 nan 8.190 nan 0.000 0.427 9 V N 6.436 126.358 119.914 0.012 0.000 2.384 9 V HA 0.486 4.603 4.120 -0.005 0.000 0.287 9 V C -0.081 176.017 176.094 0.007 0.000 1.020 9 V CA -0.468 61.865 62.300 0.054 0.000 0.850 9 V CB 1.745 33.626 31.823 0.096 0.000 0.987 9 V HN 0.687 nan 8.190 nan 0.000 0.436 10 I N 4.615 125.192 120.570 0.011 0.000 2.312 10 I HA 0.655 4.822 4.170 -0.005 0.000 0.291 10 I C 0.817 176.940 176.117 0.010 0.000 1.031 10 I CA 0.206 61.495 61.300 -0.019 0.000 1.293 10 I CB 0.926 38.915 38.000 -0.019 0.000 1.403 10 I HN 0.877 nan 8.210 nan 0.000 0.484 11 G N 4.610 113.405 108.800 -0.008 0.000 3.445 11 G HA2 0.104 4.061 3.960 -0.005 0.000 0.686 11 G HA3 0.104 4.061 3.960 -0.005 0.000 0.686 11 G C -0.311 174.655 174.900 0.109 0.000 1.113 11 G CA -0.425 44.699 45.100 0.039 0.000 0.974 11 G HN 0.969 nan 8.290 nan 0.000 0.492 12 A N 1.865 124.782 122.820 0.163 0.000 3.260 12 A HA 0.787 5.104 4.320 -0.005 0.000 0.268 12 A C 1.273 179.002 177.584 0.243 0.000 1.491 12 A CA 1.135 53.335 52.037 0.272 0.000 1.181 12 A CB -0.221 19.051 19.000 0.454 0.000 1.137 12 A HN 2.059 nan 8.150 nan 0.000 0.642 13 G N -0.980 107.931 108.800 0.184 0.000 3.119 13 G HA2 0.401 4.358 3.960 -0.005 0.000 0.206 13 G HA3 0.401 4.358 3.960 -0.005 0.000 0.206 13 G C 0.982 175.964 174.900 0.137 0.000 1.313 13 G CA 0.413 45.613 45.100 0.166 0.000 1.010 13 G HN 0.188 nan 8.290 nan 0.000 0.578 14 S N -0.639 115.135 115.700 0.122 0.000 2.383 14 S HA -0.078 4.389 4.470 -0.005 0.000 0.229 14 S C 2.194 176.843 174.600 0.080 0.000 1.030 14 S CA 1.867 60.124 58.200 0.095 0.000 1.002 14 S CB -0.340 62.916 63.200 0.093 0.000 0.829 14 S HN 0.748 nan 8.310 nan 0.000 0.467 15 G N 0.557 109.414 108.800 0.096 0.000 2.570 15 G HA2 0.208 4.165 3.960 -0.005 0.000 0.209 15 G HA3 0.208 4.165 3.960 -0.005 0.000 0.209 15 G C 1.465 176.427 174.900 0.103 0.000 1.168 15 G CA 0.551 45.707 45.100 0.094 0.000 0.831 15 G HN 0.516 nan 8.290 nan 0.000 0.564 16 G N 1.190 110.061 108.800 0.118 0.000 2.505 16 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.220 16 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.220 16 G C 1.782 176.763 174.900 0.136 0.000 1.145 16 G CA 0.886 46.065 45.100 0.131 0.000 0.761 16 G HN 0.374 nan 8.290 nan 0.000 0.571 17 L N -0.218 121.080 121.223 0.125 0.000 2.093 17 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 17 L C 2.785 179.692 176.870 0.061 0.000 1.085 17 L CA 1.404 56.299 54.840 0.091 0.000 0.755 17 L CB -0.288 41.789 42.059 0.030 0.000 0.904 17 L HN 0.284 nan 8.230 nan 0.000 0.435 18 E N 0.366 120.598 120.200 0.053 0.000 2.106 18 E HA -0.166 4.181 4.350 -0.005 0.000 0.192 18 E C 2.110 178.794 176.600 0.139 0.000 0.984 18 E CA 1.330 57.773 56.400 0.072 0.000 0.806 18 E CB 0.026 29.753 29.700 0.046 0.000 0.750 18 E HN 0.374 nan 8.360 nan 0.000 0.458 19 A N 0.213 123.107 122.820 0.123 0.000 1.855 19 A HA -0.024 4.293 4.320 -0.005 0.000 0.215 19 A C 2.478 180.128 177.584 0.111 0.000 1.191 19 A CA 1.716 53.828 52.037 0.125 0.000 0.613 19 A CB -1.420 17.655 19.000 0.125 0.000 0.829 19 A HN 0.415 nan 8.150 nan 0.000 0.442 20 G N -1.307 107.562 108.800 0.114 0.000 2.446 20 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.217 20 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.217 20 G C 1.544 176.480 174.900 0.060 0.000 1.168 20 G CA 1.004 46.156 45.100 0.085 0.000 0.771 20 G HN 0.660 nan 8.290 nan 0.000 0.551 21 W N 1.584 122.818 121.300 -0.109 0.000 2.335 21 W HA -0.143 4.514 4.660 -0.007 0.000 0.311 21 W C 2.157 178.620 176.519 -0.092 0.000 1.213 21 W CA 1.575 58.833 57.345 -0.145 0.000 1.274 21 W CB -0.318 29.038 29.460 -0.174 0.000 1.148 21 W HN 0.186 nan 8.180 nan 0.000 0.498 22 N N 0.700 119.485 118.700 0.142 0.000 2.120 22 N HA -0.140 4.597 4.740 -0.005 0.000 0.188 22 N C 1.872 177.390 175.510 0.013 0.000 1.024 22 N CA 2.380 55.475 53.050 0.075 0.000 0.852 22 N CB -1.020 37.586 38.487 0.197 0.000 1.003 22 N HN 0.179 nan 8.380 nan 0.000 0.424 23 A N 0.280 123.113 122.820 0.022 0.000 1.930 23 A HA 0.123 4.440 4.320 -0.005 0.000 0.217 23 A C 2.242 179.742 177.584 -0.139 0.000 1.175 23 A CA 1.733 53.744 52.037 -0.044 0.000 0.627 23 A CB -0.686 18.120 19.000 -0.323 0.000 0.815 23 A HN 0.311 nan 8.150 nan 0.000 0.443 24 A N -0.486 122.208 122.820 -0.210 0.000 1.898 24 A HA 0.002 4.319 4.320 -0.005 0.000 0.214 24 A C 2.338 179.713 177.584 -0.348 0.000 1.183 24 A CA 2.167 54.055 52.037 -0.248 0.000 0.622 24 A CB -0.989 17.859 19.000 -0.254 0.000 0.824 24 A HN 0.688 nan 8.150 nan 0.000 0.444 25 T N -2.736 111.498 114.554 -0.532 0.000 3.057 25 T HA 0.296 4.643 4.350 -0.005 0.000 0.254 25 T C 1.182 175.629 174.700 -0.423 0.000 1.094 25 T CA 0.975 62.733 62.100 -0.568 0.000 1.088 25 T CB -0.126 68.171 68.868 -0.952 0.000 0.934 25 T HN 0.272 nan 8.240 nan 0.000 0.497 26 L N -2.053 118.899 121.223 -0.452 0.000 3.039 26 L HA 0.457 4.794 4.340 -0.005 0.000 0.269 26 L C 0.607 176.910 176.870 -0.944 0.000 1.169 26 L CA -0.245 54.207 54.840 -0.646 0.000 0.986 26 L CB 0.337 41.950 42.059 -0.742 0.000 1.377 26 L HN 0.092 nan 8.230 nan 0.000 0.575 27 Y N 0.055 120.295 120.300 -0.101 0.000 2.626 27 Y HA 0.454 5.002 4.550 -0.003 0.000 0.248 27 Y C 1.597 177.459 175.900 -0.063 0.000 1.147 27 Y CA -0.386 57.683 58.100 -0.053 0.000 1.219 27 Y CB 0.686 39.144 38.460 -0.003 0.000 1.279 27 Y HN 0.097 nan 8.280 nan 0.000 0.541 28 G N 1.393 110.164 108.800 -0.048 0.000 2.305 28 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.287 28 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.287 28 G C 0.056 174.940 174.900 -0.026 0.000 1.036 28 G CA 0.089 45.158 45.100 -0.051 0.000 0.887 28 G HN 0.095 nan 8.290 nan 0.000 0.505 29 K N -0.737 119.633 120.400 -0.050 0.000 2.106 29 K HA 0.528 4.845 4.320 -0.005 0.000 0.246 29 K C 0.466 177.060 176.600 -0.010 0.000 0.987 29 K CA -0.975 55.283 56.287 -0.048 0.000 0.904 29 K CB 1.448 33.835 32.500 -0.189 0.000 1.071 29 K HN 0.300 nan 8.250 nan 0.000 0.453 30 R N 0.821 121.354 120.500 0.054 0.000 2.294 30 R HA 0.381 4.718 4.340 -0.005 0.000 0.319 30 R C -1.176 175.360 176.300 0.392 0.000 0.984 30 R CA -0.437 55.758 56.100 0.158 0.000 0.861 30 R CB 0.869 31.196 30.300 0.045 0.000 1.104 30 R HN 0.258 nan 8.270 nan 0.000 0.451 31 V N 3.423 123.598 119.914 0.435 0.000 2.577 31 V HA 0.624 4.741 4.120 -0.005 0.000 0.303 31 V C -0.685 175.482 176.094 0.121 0.000 1.042 31 V CA -0.805 61.646 62.300 0.251 0.000 0.872 31 V CB 1.834 33.711 31.823 0.090 0.000 0.998 31 V HN 0.934 nan 8.190 nan 0.000 0.423 32 A N 4.748 127.367 122.820 -0.336 0.000 2.304 32 A HA 0.875 5.192 4.320 -0.005 0.000 0.323 32 A C -0.851 176.670 177.584 -0.106 0.000 1.195 32 A CA -0.514 51.246 52.037 -0.462 0.000 0.826 32 A CB 1.399 19.666 19.000 -1.221 0.000 1.184 32 A HN 0.734 nan 8.150 nan 0.000 0.496 33 V N 3.436 123.381 119.914 0.052 0.000 2.444 33 V HA 0.395 4.512 4.120 -0.005 0.000 0.294 33 V C -0.213 175.718 176.094 -0.271 0.000 1.022 33 V CA -0.601 61.717 62.300 0.029 0.000 0.850 33 V CB 1.331 33.348 31.823 0.322 0.000 0.992 33 V HN 0.637 nan 8.190 nan 0.000 0.426 34 V N 3.905 123.660 119.914 -0.265 0.000 2.481 34 V HA 0.626 4.743 4.120 -0.005 0.000 0.286 34 V C -0.331 175.534 176.094 -0.383 0.000 1.042 34 V CA -0.117 61.933 62.300 -0.416 0.000 0.928 34 V CB 1.677 33.350 31.823 -0.250 0.000 0.986 34 V HN 0.944 nan 8.190 nan 0.000 0.462 35 D N 1.520 121.623 120.400 -0.495 0.000 2.599 35 D HA 0.292 4.929 4.640 -0.005 0.000 0.252 35 D C 0.314 176.498 176.300 -0.193 0.000 1.232 35 D CA -0.344 53.554 54.000 -0.170 0.000 0.819 35 D CB 2.775 43.682 40.800 0.177 0.000 1.401 35 D HN 0.368 nan 8.370 nan 0.000 0.429 36 V N -0.890 118.828 119.914 -0.327 0.000 3.623 36 V HA 0.336 4.454 4.120 -0.005 0.000 0.271 36 V C 0.235 176.285 176.094 -0.072 0.000 1.248 36 V CA 0.837 62.805 62.300 -0.553 0.000 1.156 36 V CB -0.349 30.633 31.823 -1.401 0.000 0.870 36 V HN 0.405 nan 8.190 nan 0.000 0.453 37 Q N -0.431 119.418 119.800 0.081 0.000 2.578 37 Q HA 0.336 4.673 4.340 -0.005 0.000 0.284 37 Q C 0.118 176.171 176.000 0.088 0.000 0.960 37 Q CA 0.212 56.087 55.803 0.120 0.000 0.809 37 Q CB 1.832 30.640 28.738 0.117 0.000 1.462 37 Q HN 0.342 nan 8.270 nan 0.000 0.392 38 T N -3.379 111.169 114.554 -0.010 0.000 3.022 38 T HA 0.175 4.522 4.350 -0.005 0.000 0.250 38 T C 0.602 175.229 174.700 -0.122 0.000 1.060 38 T CA 0.600 62.602 62.100 -0.162 0.000 1.013 38 T CB 0.185 68.922 68.868 -0.218 0.000 0.982 38 T HN 0.510 nan 8.240 nan 0.000 0.508 39 S N 0.879 116.535 115.700 -0.072 0.000 2.607 39 S HA 0.538 5.005 4.470 -0.005 0.000 0.273 39 S C -0.591 173.968 174.600 -0.068 0.000 1.148 39 S CA -1.045 57.119 58.200 -0.059 0.000 0.833 39 S CB 0.986 64.125 63.200 -0.101 0.000 1.130 39 S HN 0.691 nan 8.310 nan 0.000 0.470 40 H N -0.138 118.913 119.070 -0.032 0.000 2.679 40 H HA 0.756 5.309 4.556 -0.005 0.000 0.369 40 H C 0.741 176.034 175.328 -0.058 0.000 1.178 40 H CA 0.307 56.357 56.048 0.004 0.000 1.419 40 H CB 0.131 29.919 29.762 0.043 0.000 1.458 40 H HN 1.555 nan 8.280 nan 0.000 0.605 41 G N 0.342 109.086 108.800 -0.094 0.000 2.353 41 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.615 41 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.615 41 G C -3.139 171.224 174.900 -0.895 0.000 1.280 41 G CA -0.795 43.951 45.100 -0.590 0.000 1.000 41 G HN 0.753 nan 8.290 nan 0.000 0.516 42 P HA 0.243 nan 4.420 nan 0.000 0.269 42 P C -1.797 175.107 177.300 -0.660 0.000 1.215 42 P CA -0.818 61.642 63.100 -1.066 0.000 0.780 42 P CB 0.773 32.051 31.700 -0.704 0.000 0.898 43 P HA 0.089 nan 4.420 nan 0.000 0.240 43 P C 0.228 177.405 177.300 -0.204 0.000 1.190 43 P CA 0.950 63.705 63.100 -0.575 0.000 0.781 43 P CB 0.091 31.316 31.700 -0.793 0.000 0.931 44 F N -2.878 117.141 119.950 0.116 0.000 2.706 44 F HA 0.275 4.798 4.527 -0.005 0.000 0.313 44 F C 1.251 177.431 175.800 0.633 0.000 1.096 44 F CA -1.082 57.208 58.000 0.484 0.000 1.219 44 F CB -0.631 38.559 39.000 0.317 0.000 1.051 44 F HN -0.275 nan 8.300 nan 0.000 0.568 45 Y N -0.721 119.760 120.300 0.302 0.000 2.703 45 Y HA -0.435 4.112 4.550 -0.005 0.000 0.485 45 Y C 1.698 177.761 175.900 0.272 0.000 1.040 45 Y CA 0.537 58.795 58.100 0.263 0.000 3.075 45 Y CB -1.824 36.809 38.460 0.289 0.000 0.957 45 Y HN 0.071 nan 8.280 nan 0.000 0.576 46 A N 1.920 125.046 122.820 0.509 0.000 2.425 46 A HA 0.682 4.999 4.320 -0.005 0.000 0.242 46 A C 0.533 178.267 177.584 0.250 0.000 1.077 46 A CA 0.678 52.921 52.037 0.343 0.000 0.781 46 A CB 0.272 19.490 19.000 0.363 0.000 1.020 46 A HN 1.402 nan 8.150 nan 0.000 0.494 47 A N 0.170 123.100 122.820 0.183 0.000 2.573 47 A HA 0.563 4.880 4.320 -0.005 0.000 0.310 47 A C -0.685 176.988 177.584 0.147 0.000 1.142 47 A CA -0.605 51.517 52.037 0.141 0.000 0.620 47 A CB -0.257 18.807 19.000 0.106 0.000 1.382 47 A HN 1.908 nan 8.150 nan 0.000 0.545 48 L N 1.061 122.354 121.223 0.116 0.000 2.747 48 L HA 0.335 4.672 4.340 -0.005 0.000 0.286 48 L C 1.386 178.361 176.870 0.176 0.000 1.216 48 L CA 2.908 57.820 54.840 0.120 0.000 0.930 48 L CB -0.333 41.652 42.059 -0.124 0.000 1.216 48 L HN 2.235 nan 8.230 nan 0.000 0.486 49 G N 1.851 110.830 108.800 0.298 0.000 2.284 49 G HA2 0.099 4.056 3.960 -0.005 0.000 0.216 49 G HA3 0.099 4.056 3.960 -0.005 0.000 0.216 49 G C 1.206 176.235 174.900 0.216 0.000 1.009 49 G CA 0.203 45.494 45.100 0.318 0.000 0.625 49 G HN 2.152 nan 8.290 nan 0.000 0.501 50 G N -1.480 107.429 108.800 0.182 0.000 2.725 50 G HA2 0.135 4.092 3.960 -0.005 0.000 0.220 50 G HA3 0.135 4.092 3.960 -0.005 0.000 0.220 50 G C 0.790 175.777 174.900 0.145 0.000 1.357 50 G CA 0.776 45.976 45.100 0.166 0.000 0.866 50 G HN 1.313 nan 8.290 nan 0.000 0.548 51 T N -0.451 114.197 114.554 0.158 0.000 2.614 51 T HA -0.232 4.115 4.350 -0.005 0.000 0.263 51 T C 2.540 177.299 174.700 0.098 0.000 1.055 51 T CA 2.711 64.903 62.100 0.153 0.000 1.162 51 T CB -0.834 68.144 68.868 0.184 0.000 0.863 51 T HN 1.313 nan 8.240 nan 0.000 0.414 52 c N 1.240 119.903 118.600 0.105 0.000 2.382 52 c HA -0.139 4.429 4.570 -0.005 0.000 0.274 52 c C 2.777 176.871 174.090 0.006 0.000 1.180 52 c CA 1.158 57.529 56.329 0.071 0.000 1.799 52 c CB -1.296 41.261 42.510 0.078 0.000 2.094 52 c HN 0.414 nan 8.230 nan 0.000 0.468 53 V N 0.985 120.905 119.914 0.010 0.000 2.379 53 V HA -0.086 4.031 4.120 -0.005 0.000 0.243 53 V C 2.258 178.281 176.094 -0.118 0.000 1.035 53 V CA 2.212 64.481 62.300 -0.051 0.000 1.035 53 V CB -0.598 31.212 31.823 -0.022 0.000 0.673 53 V HN 0.573 nan 8.190 nan 0.000 0.457 54 N N 0.551 119.214 118.700 -0.062 0.000 2.336 54 N HA -0.011 4.726 4.740 -0.005 0.000 0.177 54 N C 0.968 176.346 175.510 -0.221 0.000 1.018 54 N CA 1.689 54.697 53.050 -0.071 0.000 0.878 54 N CB 0.861 39.406 38.487 0.096 0.000 0.997 54 N HN 0.528 nan 8.380 nan 0.000 0.433 55 V N -3.042 116.737 119.914 -0.225 0.000 2.864 55 V HA 0.704 4.821 4.120 -0.005 0.000 0.378 55 V C 0.193 176.146 176.094 -0.234 0.000 1.346 55 V CA -0.415 61.588 62.300 -0.495 0.000 1.328 55 V CB 0.569 32.401 31.823 0.016 0.000 1.361 55 V HN 0.158 nan 8.190 nan 0.000 0.641 56 G N -0.187 108.495 108.800 -0.197 0.000 3.111 56 G HA2 0.261 4.219 3.960 -0.005 0.000 0.158 56 G HA3 0.261 4.219 3.960 -0.005 0.000 0.158 56 G C 0.834 175.780 174.900 0.077 0.000 1.161 56 G CA 0.609 45.768 45.100 0.098 0.000 1.025 56 G HN 0.348 nan 8.290 nan 0.000 0.619 57 c N 0.108 118.762 118.600 0.091 0.000 2.367 57 c HA -0.064 4.503 4.570 -0.005 0.000 0.276 57 c C 2.820 176.875 174.090 -0.058 0.000 1.195 57 c CA 1.121 57.477 56.329 0.046 0.000 1.756 57 c CB -1.593 40.943 42.510 0.043 0.000 2.046 57 c HN 0.289 nan 8.230 nan 0.000 0.453 58 V N 3.033 122.898 119.914 -0.082 0.000 2.220 58 V HA -0.154 3.963 4.120 -0.005 0.000 0.246 58 V C 0.334 176.329 176.094 -0.166 0.000 1.049 58 V CA 2.842 65.063 62.300 -0.132 0.000 1.003 58 V CB -1.981 29.765 31.823 -0.128 0.000 0.634 58 V HN 0.415 nan 8.190 nan 0.000 0.444 59 P HA -0.162 nan 4.420 nan 0.000 0.219 59 P C 1.391 178.651 177.300 -0.068 0.000 1.150 59 P CA 1.614 64.584 63.100 -0.217 0.000 0.814 59 P CB -0.075 31.369 31.700 -0.426 0.000 0.787 60 K N 0.933 121.359 120.400 0.043 0.000 2.097 60 K HA -0.153 4.164 4.320 -0.005 0.000 0.206 60 K C 2.153 178.663 176.600 -0.151 0.000 1.049 60 K CA 1.585 57.885 56.287 0.022 0.000 0.933 60 K CB -0.843 31.697 32.500 0.066 0.000 0.717 60 K HN -0.111 nan 8.250 nan 0.000 0.442 61 K N 1.190 121.469 120.400 -0.202 0.000 2.097 61 K HA 0.056 4.373 4.320 -0.005 0.000 0.205 61 K C 1.888 178.352 176.600 -0.228 0.000 1.050 61 K CA 1.294 57.379 56.287 -0.338 0.000 0.938 61 K CB -0.358 31.867 32.500 -0.458 0.000 0.718 61 K HN 0.287 nan 8.250 nan 0.000 0.442 62 L N -0.129 120.989 121.223 -0.174 0.000 2.042 62 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 62 L C 2.512 179.318 176.870 -0.107 0.000 1.076 62 L CA 1.674 56.438 54.840 -0.127 0.000 0.749 62 L CB -0.379 41.596 42.059 -0.139 0.000 0.893 62 L HN 0.275 nan 8.230 nan 0.000 0.432 63 M N -1.186 118.325 119.600 -0.147 0.000 2.229 63 M HA -0.157 4.320 4.480 -0.005 0.000 0.264 63 M C 2.174 178.424 176.300 -0.083 0.000 1.063 63 M CA 1.172 56.372 55.300 -0.167 0.000 1.114 63 M CB -0.211 32.226 32.600 -0.271 0.000 1.387 63 M HN 0.038 nan 8.290 nan 0.000 0.420 64 V N -0.352 119.494 119.914 -0.112 0.000 2.379 64 V HA -0.213 3.904 4.120 -0.005 0.000 0.245 64 V C 2.257 178.344 176.094 -0.010 0.000 1.044 64 V CA 2.098 64.364 62.300 -0.058 0.000 1.036 64 V CB -1.087 30.706 31.823 -0.051 0.000 0.664 64 V HN 0.480 nan 8.190 nan 0.000 0.453 65 T N 0.658 115.197 114.554 -0.025 0.000 2.684 65 T HA -0.164 4.183 4.350 -0.005 0.000 0.267 65 T C 1.997 176.791 174.700 0.156 0.000 1.036 65 T CA 1.714 63.822 62.100 0.013 0.000 1.148 65 T CB -0.829 68.051 68.868 0.020 0.000 0.863 65 T HN 0.612 nan 8.240 nan 0.000 0.436 66 G N 1.329 110.267 108.800 0.229 0.000 2.513 66 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.219 66 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.219 66 G C 1.833 177.011 174.900 0.463 0.000 1.160 66 G CA 1.158 46.508 45.100 0.417 0.000 0.767 66 G HN 0.618 nan 8.290 nan 0.000 0.571 67 A N 0.177 123.196 122.820 0.332 0.000 1.902 67 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 67 A C 2.311 179.920 177.584 0.043 0.000 1.181 67 A CA 1.949 54.110 52.037 0.206 0.000 0.623 67 A CB -0.459 18.629 19.000 0.147 0.000 0.818 67 A HN 0.439 nan 8.150 nan 0.000 0.443 68 Q N -1.630 118.134 119.800 -0.059 0.000 2.368 68 Q HA -0.194 4.143 4.340 -0.005 0.000 0.210 68 Q C 1.440 177.224 176.000 -0.360 0.000 0.982 68 Q CA 1.482 57.118 55.803 -0.277 0.000 0.884 68 Q CB -0.361 28.154 28.738 -0.371 0.000 0.933 68 Q HN 0.865 nan 8.270 nan 0.000 0.460 69 Y N -0.516 119.782 120.300 -0.003 0.000 2.352 69 Y HA -0.181 4.365 4.550 -0.006 0.000 0.292 69 Y C 2.126 178.024 175.900 -0.003 0.000 1.136 69 Y CA 0.955 59.084 58.100 0.049 0.000 1.227 69 Y CB -0.200 38.279 38.460 0.032 0.000 0.991 69 Y HN 0.198 nan 8.280 nan 0.000 0.545 70 M N 0.112 119.748 119.600 0.061 0.000 2.065 70 M HA -0.284 4.193 4.480 -0.005 0.000 0.259 70 M C 1.335 177.657 176.300 0.036 0.000 1.069 70 M CA 2.231 57.548 55.300 0.029 0.000 1.110 70 M CB -0.201 32.390 32.600 -0.015 0.000 1.328 70 M HN 0.160 nan 8.290 nan 0.000 0.405 71 D N -0.287 120.090 120.400 -0.038 0.000 2.088 71 D HA -0.217 4.420 4.640 -0.005 0.000 0.191 71 D C 1.875 178.182 176.300 0.012 0.000 0.992 71 D CA 1.624 55.595 54.000 -0.049 0.000 0.831 71 D CB -0.785 39.920 40.800 -0.157 0.000 0.973 71 D HN 0.436 nan 8.370 nan 0.000 0.447 72 H N 0.364 119.441 119.070 0.012 0.000 2.267 72 H HA -0.150 4.404 4.556 -0.004 0.000 0.291 72 H C 2.434 177.814 175.328 0.087 0.000 1.094 72 H CA 1.055 57.108 56.048 0.009 0.000 1.227 72 H CB -0.929 28.792 29.762 -0.069 0.000 1.351 72 H HN 0.192 nan 8.280 nan 0.000 0.483 73 L N 0.070 121.448 121.223 0.258 0.000 2.079 73 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 73 L C 2.822 179.895 176.870 0.338 0.000 1.081 73 L CA 1.626 56.646 54.840 0.300 0.000 0.752 73 L CB -0.468 41.761 42.059 0.283 0.000 0.896 73 L HN 0.208 nan 8.230 nan 0.000 0.433 74 R N 0.949 121.588 120.500 0.231 0.000 2.062 74 R HA -0.141 4.196 4.340 -0.005 0.000 0.229 74 R C 1.980 178.398 176.300 0.197 0.000 1.128 74 R CA 1.420 57.630 56.100 0.182 0.000 0.960 74 R CB -0.119 30.262 30.300 0.135 0.000 0.855 74 R HN 0.365 nan 8.270 nan 0.000 0.432 75 E N 0.494 120.822 120.200 0.212 0.000 2.409 75 E HA -0.110 4.237 4.350 -0.005 0.000 0.198 75 E C 1.739 178.554 176.600 0.358 0.000 1.024 75 E CA 1.169 57.724 56.400 0.259 0.000 0.861 75 E CB 0.148 29.999 29.700 0.252 0.000 0.788 75 E HN 0.509 nan 8.360 nan 0.000 0.521 76 S N 0.396 116.294 115.700 0.331 0.000 2.461 76 S HA 0.049 4.517 4.470 -0.005 0.000 0.228 76 S C 2.173 177.081 174.600 0.514 0.000 1.005 76 S CA 0.482 58.933 58.200 0.419 0.000 0.942 76 S CB 0.149 63.505 63.200 0.260 0.000 0.776 76 S HN 0.252 nan 8.310 nan 0.000 0.514 77 A N 2.002 125.023 122.820 0.334 0.000 1.940 77 A HA 0.158 4.475 4.320 -0.005 0.000 0.219 77 A C 2.337 180.023 177.584 0.169 0.000 1.176 77 A CA 1.524 53.689 52.037 0.214 0.000 0.631 77 A CB -1.715 17.337 19.000 0.088 0.000 0.814 77 A HN 0.657 nan 8.150 nan 0.000 0.446 78 G N -1.622 107.273 108.800 0.157 0.000 2.448 78 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.219 78 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.219 78 G C 0.996 175.727 174.900 -0.281 0.000 1.127 78 G CA 0.893 45.942 45.100 -0.084 0.000 0.766 78 G HN 0.510 nan 8.290 nan 0.000 0.552 79 F N 0.163 120.206 119.950 0.156 0.000 2.660 79 F HA 0.392 4.917 4.527 -0.004 0.000 0.302 79 F C 1.819 177.685 175.800 0.108 0.000 1.103 79 F CA 0.269 58.368 58.000 0.164 0.000 1.340 79 F CB 0.737 39.886 39.000 0.248 0.000 1.048 79 F HN 0.213 nan 8.300 nan 0.000 0.551 80 G N -1.006 107.892 108.800 0.164 0.000 2.159 80 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.227 80 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.227 80 G C -0.225 174.619 174.900 -0.093 0.000 0.986 80 G CA -0.783 44.307 45.100 -0.018 0.000 0.651 80 G HN 0.236 nan 8.290 nan 0.000 0.523 81 W N 1.394 122.781 121.300 0.146 0.000 2.266 81 W HA 0.631 5.288 4.660 -0.005 0.000 0.317 81 W C 0.664 177.266 176.519 0.139 0.000 1.310 81 W CA -0.240 57.212 57.345 0.179 0.000 1.207 81 W CB 0.632 30.245 29.460 0.255 0.000 1.199 81 W HN 0.148 nan 8.180 nan 0.000 0.544 82 E N 3.313 123.712 120.200 0.332 0.000 2.222 82 E HA 0.638 4.985 4.350 -0.005 0.000 0.267 82 E C -0.872 175.911 176.600 0.305 0.000 0.884 82 E CA -0.880 55.607 56.400 0.146 0.000 0.764 82 E CB 1.892 31.625 29.700 0.055 0.000 1.169 82 E HN 0.318 nan 8.360 nan 0.000 0.413 83 F N -1.246 118.776 119.950 0.120 0.000 2.926 83 F HA 0.320 4.845 4.527 -0.004 0.000 0.321 83 F C -1.280 174.564 175.800 0.072 0.000 1.168 83 F CA -1.393 56.666 58.000 0.098 0.000 0.890 83 F CB 0.617 39.685 39.000 0.112 0.000 1.357 83 F HN 0.156 nan 8.300 nan 0.000 0.468 84 D N 0.989 121.585 120.400 0.325 0.000 2.435 84 D HA 0.302 4.939 4.640 -0.005 0.000 0.230 84 D C 1.288 177.712 176.300 0.207 0.000 1.215 84 D CA 0.514 54.616 54.000 0.169 0.000 0.947 84 D CB 1.008 41.897 40.800 0.148 0.000 1.048 84 D HN 0.870 nan 8.370 nan 0.000 0.512 85 G N 2.310 111.124 108.800 0.023 0.000 2.450 85 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.220 85 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.220 85 G C 1.543 176.502 174.900 0.099 0.000 1.130 85 G CA 1.104 46.238 45.100 0.056 0.000 0.760 85 G HN 0.554 nan 8.290 nan 0.000 0.557 86 S N 1.102 116.843 115.700 0.067 0.000 2.419 86 S HA -0.139 4.328 4.470 -0.005 0.000 0.233 86 S C 2.294 176.939 174.600 0.076 0.000 1.016 86 S CA 1.735 59.971 58.200 0.060 0.000 0.974 86 S CB -0.521 62.704 63.200 0.042 0.000 0.786 86 S HN 0.620 nan 8.310 nan 0.000 0.492 87 S N 0.459 116.221 115.700 0.103 0.000 2.607 87 S HA 0.218 4.685 4.470 -0.005 0.000 0.224 87 S C 0.343 174.996 174.600 0.088 0.000 0.969 87 S CA -0.306 57.949 58.200 0.093 0.000 0.927 87 S CB -0.525 62.735 63.200 0.100 0.000 0.772 87 S HN 0.315 nan 8.310 nan 0.000 0.533 88 V N 2.841 122.818 119.914 0.106 0.000 2.406 88 V HA 0.532 4.649 4.120 -0.005 0.000 0.272 88 V C -0.099 176.030 176.094 0.058 0.000 1.043 88 V CA -0.631 61.723 62.300 0.090 0.000 0.915 88 V CB 0.643 32.553 31.823 0.144 0.000 0.988 88 V HN 0.633 nan 8.190 nan 0.000 0.466 89 K N 3.781 124.203 120.400 0.037 0.000 2.464 89 K HA 0.879 5.196 4.320 -0.005 0.000 0.253 89 K C -0.928 175.688 176.600 0.026 0.000 0.933 89 K CA -0.633 55.676 56.287 0.037 0.000 0.801 89 K CB 2.310 34.840 32.500 0.050 0.000 1.271 89 K HN 0.636 nan 8.250 nan 0.000 0.430 90 A N 2.889 125.725 122.820 0.027 0.000 2.253 90 A HA 0.308 4.625 4.320 -0.005 0.000 0.316 90 A C -0.888 176.843 177.584 0.245 0.000 1.327 90 A CA -0.733 51.309 52.037 0.007 0.000 0.917 90 A CB 0.074 18.940 19.000 -0.224 0.000 1.162 90 A HN 0.726 nan 8.150 nan 0.000 0.535 91 N N 3.314 122.196 118.700 0.302 0.000 2.558 91 N HA 0.012 4.749 4.740 -0.005 0.000 0.233 91 N C 0.831 176.585 175.510 0.405 0.000 1.038 91 N CA -0.643 52.592 53.050 0.309 0.000 0.934 91 N CB 0.210 38.797 38.487 0.167 0.000 1.175 91 N HN 0.872 nan 8.380 nan 0.000 0.512 92 W N 4.964 126.400 121.300 0.226 0.000 2.329 92 W HA -0.216 4.443 4.660 -0.003 0.000 0.324 92 W C 1.086 177.597 176.519 -0.014 0.000 1.222 92 W CA 1.329 58.681 57.345 0.011 0.000 1.270 92 W CB 0.111 29.606 29.460 0.058 0.000 1.167 92 W HN 0.506 nan 8.180 nan 0.000 0.467 93 K N 0.156 120.668 120.400 0.186 0.000 2.049 93 K HA -0.328 3.989 4.320 -0.005 0.000 0.219 93 K C 1.868 178.432 176.600 -0.061 0.000 1.056 93 K CA 2.562 58.882 56.287 0.056 0.000 0.946 93 K CB -0.723 31.840 32.500 0.105 0.000 0.723 93 K HN -0.053 nan 8.250 nan 0.000 0.453 94 K N 1.582 121.974 120.400 -0.014 0.000 2.097 94 K HA -0.122 4.196 4.320 -0.005 0.000 0.205 94 K C 1.990 178.526 176.600 -0.106 0.000 1.050 94 K CA 0.959 57.224 56.287 -0.037 0.000 0.938 94 K CB -0.417 32.088 32.500 0.008 0.000 0.718 94 K HN 0.131 nan 8.250 nan 0.000 0.442 95 L N 0.241 121.364 121.223 -0.167 0.000 1.994 95 L HA -0.106 4.231 4.340 -0.005 0.000 0.208 95 L C 1.851 178.489 176.870 -0.387 0.000 1.071 95 L CA 1.592 56.259 54.840 -0.289 0.000 0.745 95 L CB -0.475 41.293 42.059 -0.484 0.000 0.892 95 L HN 0.133 nan 8.230 nan 0.000 0.431 96 I N 0.511 120.760 120.570 -0.535 0.000 2.286 96 I HA -0.235 3.932 4.170 -0.005 0.000 0.248 96 I C 2.717 178.680 176.117 -0.257 0.000 1.115 96 I CA 1.466 62.474 61.300 -0.486 0.000 1.392 96 I CB -2.088 35.604 38.000 -0.513 0.000 1.065 96 I HN 0.422 nan 8.210 nan 0.000 0.418 97 A N 0.624 123.338 122.820 -0.176 0.000 1.969 97 A HA -0.027 4.291 4.320 -0.005 0.000 0.218 97 A C 2.566 180.091 177.584 -0.099 0.000 1.169 97 A CA 1.662 53.644 52.037 -0.092 0.000 0.635 97 A CB -0.613 18.353 19.000 -0.057 0.000 0.810 97 A HN 0.397 nan 8.150 nan 0.000 0.445 98 A N 0.244 122.987 122.820 -0.128 0.000 1.841 98 A HA -0.150 4.167 4.320 -0.005 0.000 0.214 98 A C 2.175 179.670 177.584 -0.149 0.000 1.195 98 A CA 1.935 53.899 52.037 -0.121 0.000 0.611 98 A CB -0.542 18.388 19.000 -0.117 0.000 0.835 98 A HN 0.384 nan 8.150 nan 0.000 0.443 99 K N 0.105 120.387 120.400 -0.198 0.000 2.089 99 K HA -0.253 4.065 4.320 -0.005 0.000 0.210 99 K C 1.617 178.065 176.600 -0.253 0.000 1.048 99 K CA 2.132 58.280 56.287 -0.231 0.000 0.926 99 K CB -0.571 31.764 32.500 -0.276 0.000 0.714 99 K HN 0.421 nan 8.250 nan 0.000 0.448 100 N N 1.424 119.998 118.700 -0.209 0.000 2.069 100 N HA -0.204 4.533 4.740 -0.005 0.000 0.191 100 N C 1.730 177.172 175.510 -0.114 0.000 1.031 100 N CA 1.964 54.916 53.050 -0.163 0.000 0.852 100 N CB -0.248 38.269 38.487 0.050 0.000 1.018 100 N HN 0.615 nan 8.380 nan 0.000 0.423 101 E N -0.099 120.061 120.200 -0.067 0.000 2.371 101 E HA 0.150 4.497 4.350 -0.005 0.000 0.194 101 E C 1.668 178.221 176.600 -0.079 0.000 1.012 101 E CA 0.621 57.001 56.400 -0.033 0.000 0.860 101 E CB 0.004 29.688 29.700 -0.026 0.000 0.811 101 E HN 0.227 nan 8.360 nan 0.000 0.502 102 A N 1.214 123.959 122.820 -0.124 0.000 1.929 102 A HA -0.033 4.284 4.320 -0.005 0.000 0.216 102 A C 2.375 179.850 177.584 -0.182 0.000 1.176 102 A CA 1.146 53.099 52.037 -0.140 0.000 0.628 102 A CB -0.545 18.368 19.000 -0.145 0.000 0.816 102 A HN 0.193 nan 8.150 nan 0.000 0.444 103 V N -0.357 119.400 119.914 -0.261 0.000 2.323 103 V HA -0.196 3.921 4.120 -0.005 0.000 0.244 103 V C 2.430 178.409 176.094 -0.191 0.000 1.041 103 V CA 1.754 63.862 62.300 -0.320 0.000 1.025 103 V CB -0.766 30.713 31.823 -0.572 0.000 0.656 103 V HN 0.540 nan 8.190 nan 0.000 0.451 104 L N 0.699 121.882 121.223 -0.067 0.000 2.034 104 L HA -0.283 4.054 4.340 -0.005 0.000 0.217 104 L C 2.145 178.986 176.870 -0.048 0.000 1.077 104 L CA 2.273 57.150 54.840 0.061 0.000 0.769 104 L CB -0.990 41.137 42.059 0.113 0.000 0.890 104 L HN 0.378 nan 8.230 nan 0.000 0.435 105 D N -0.707 119.644 120.400 -0.081 0.000 2.149 105 D HA -0.193 4.444 4.640 -0.005 0.000 0.198 105 D C 2.314 178.521 176.300 -0.156 0.000 0.990 105 D CA 1.805 55.747 54.000 -0.096 0.000 0.839 105 D CB -0.163 40.585 40.800 -0.086 0.000 0.948 105 D HN 0.459 nan 8.370 nan 0.000 0.460 106 I N 1.115 121.547 120.570 -0.230 0.000 2.252 106 I HA -0.233 3.934 4.170 -0.005 0.000 0.245 106 I C 2.006 177.805 176.117 -0.529 0.000 1.102 106 I CA 0.676 61.717 61.300 -0.433 0.000 1.385 106 I CB -0.261 37.455 38.000 -0.475 0.000 1.064 106 I HN -0.080 nan 8.210 nan 0.000 0.414 107 N N 1.459 119.984 118.700 -0.293 0.000 2.043 107 N HA -0.188 4.549 4.740 -0.005 0.000 0.193 107 N C 1.788 177.221 175.510 -0.127 0.000 1.037 107 N CA 1.457 54.395 53.050 -0.187 0.000 0.851 107 N CB -0.353 38.093 38.487 -0.069 0.000 1.027 107 N HN 0.368 nan 8.380 nan 0.000 0.422 108 K N 0.394 120.735 120.400 -0.098 0.000 2.097 108 K HA 0.002 4.320 4.320 -0.005 0.000 0.206 108 K C 2.198 178.787 176.600 -0.018 0.000 1.049 108 K CA 0.808 57.063 56.287 -0.054 0.000 0.933 108 K CB -0.169 32.304 32.500 -0.045 0.000 0.717 108 K HN 0.040 nan 8.250 nan 0.000 0.442 109 S N -0.099 115.578 115.700 -0.038 0.000 2.383 109 S HA -0.122 4.346 4.470 -0.005 0.000 0.227 109 S C 1.694 176.415 174.600 0.202 0.000 1.026 109 S CA 0.985 59.206 58.200 0.035 0.000 0.981 109 S CB -0.120 63.068 63.200 -0.019 0.000 0.818 109 S HN 0.259 nan 8.310 nan 0.000 0.472 110 Y N 1.621 121.919 120.300 -0.004 0.000 2.395 110 Y HA 0.183 4.728 4.550 -0.007 0.000 0.293 110 Y C 2.325 178.317 175.900 0.153 0.000 1.123 110 Y CA 0.452 58.581 58.100 0.047 0.000 1.227 110 Y CB -1.112 37.384 38.460 0.061 0.000 1.012 110 Y HN 0.473 nan 8.280 nan 0.000 0.552 111 E N 0.012 120.329 120.200 0.195 0.000 2.031 111 E HA -0.147 4.200 4.350 -0.005 0.000 0.193 111 E C 2.573 179.264 176.600 0.151 0.000 0.994 111 E CA 1.411 57.861 56.400 0.084 0.000 0.800 111 E CB -0.513 29.156 29.700 -0.053 0.000 0.752 111 E HN 0.387 nan 8.360 nan 0.000 0.447 112 G N 0.367 109.236 108.800 0.114 0.000 2.450 112 G HA2 -0.260 3.698 3.960 -0.005 0.000 0.220 112 G HA3 -0.260 3.698 3.960 -0.005 0.000 0.220 112 G C 1.504 176.483 174.900 0.133 0.000 1.130 112 G CA 0.976 46.137 45.100 0.102 0.000 0.760 112 G HN 0.236 nan 8.290 nan 0.000 0.557 113 M N -0.895 118.801 119.600 0.160 0.000 2.349 113 M HA 0.225 4.702 4.480 -0.005 0.000 0.266 113 M C 2.072 178.459 176.300 0.145 0.000 1.076 113 M CA 0.543 55.925 55.300 0.136 0.000 1.126 113 M CB -0.059 32.572 32.600 0.053 0.000 1.392 113 M HN 0.206 nan 8.290 nan 0.000 0.440 114 F N 1.111 121.126 119.950 0.108 0.000 2.113 114 F HA -0.194 4.330 4.527 -0.005 0.000 0.297 114 F C 2.267 178.106 175.800 0.065 0.000 1.103 114 F CA 1.327 59.388 58.000 0.100 0.000 1.248 114 F CB -0.573 38.475 39.000 0.081 0.000 0.999 114 F HN 0.191 nan 8.300 nan 0.000 0.475 115 N N 0.244 119.092 118.700 0.246 0.000 2.149 115 N HA -0.170 4.567 4.740 -0.005 0.000 0.188 115 N C 1.164 176.735 175.510 0.102 0.000 1.019 115 N CA 1.623 54.756 53.050 0.138 0.000 0.857 115 N CB -0.600 37.941 38.487 0.090 0.000 0.997 115 N HN 0.276 nan 8.380 nan 0.000 0.426 116 D N -0.309 120.150 120.400 0.099 0.000 2.355 116 D HA 0.019 4.656 4.640 -0.005 0.000 0.218 116 D C -0.045 176.280 176.300 0.043 0.000 1.004 116 D CA 0.595 54.635 54.000 0.067 0.000 0.880 116 D CB 0.024 40.865 40.800 0.069 0.000 0.911 116 D HN 0.100 nan 8.370 nan 0.000 0.528 117 T N 1.029 115.606 114.554 0.039 0.000 2.770 117 T HA 0.248 4.595 4.350 -0.005 0.000 0.297 117 T C 0.011 174.691 174.700 -0.033 0.000 0.997 117 T CA -0.697 61.377 62.100 -0.044 0.000 0.949 117 T CB 1.978 70.767 68.868 -0.132 0.000 0.941 117 T HN -0.110 nan 8.240 nan 0.000 0.457 118 E N 2.161 122.332 120.200 -0.048 0.000 2.344 118 E HA 0.423 4.771 4.350 -0.005 0.000 0.270 118 E C 1.291 177.869 176.600 -0.036 0.000 1.021 118 E CA 0.986 57.373 56.400 -0.022 0.000 0.887 118 E CB -0.106 29.578 29.700 -0.028 0.000 0.997 118 E HN 0.820 nan 8.360 nan 0.000 0.429 119 G N 3.191 112.002 108.800 0.018 0.000 2.175 119 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.244 119 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.244 119 G C -0.340 174.615 174.900 0.091 0.000 0.982 119 G CA 0.181 45.305 45.100 0.039 0.000 0.641 119 G HN 0.569 nan 8.290 nan 0.000 0.527 120 L N 2.046 123.330 121.223 0.102 0.000 2.372 120 L HA 0.695 5.032 4.340 -0.005 0.000 0.273 120 L C -1.392 175.708 176.870 0.384 0.000 0.989 120 L CA -0.844 54.100 54.840 0.175 0.000 0.841 120 L CB 1.470 43.501 42.059 -0.047 0.000 1.225 120 L HN 0.118 nan 8.230 nan 0.000 0.414 121 D N 4.098 124.758 120.400 0.434 0.000 2.619 121 D HA 0.312 4.949 4.640 -0.005 0.000 0.241 121 D C -1.113 175.223 176.300 0.060 0.000 1.087 121 D CA -0.147 54.013 54.000 0.267 0.000 0.851 121 D CB 2.436 43.292 40.800 0.094 0.000 1.474 121 D HN 0.239 nan 8.370 nan 0.000 0.478 122 F N 1.063 120.693 119.950 -0.532 0.000 2.425 122 F HA 0.588 5.112 4.527 -0.004 0.000 0.331 122 F C -1.234 174.100 175.800 -0.777 0.000 1.085 122 F CA -0.652 56.892 58.000 -0.761 0.000 1.028 122 F CB 0.878 39.173 39.000 -1.174 0.000 1.177 122 F HN 0.136 nan 8.300 nan 0.000 0.487 123 F N 5.989 125.339 119.950 -1.000 0.000 2.562 123 F HA 0.380 4.904 4.527 -0.004 0.000 0.319 123 F C -1.040 174.278 175.800 -0.805 0.000 1.154 123 F CA -0.927 56.721 58.000 -0.586 0.000 0.931 123 F CB 1.657 40.426 39.000 -0.385 0.000 1.198 123 F HN 0.286 nan 8.300 nan 0.000 0.444 124 L N 3.971 125.123 121.223 -0.119 0.000 2.281 124 L HA 0.883 5.220 4.340 -0.005 0.000 0.285 124 L C 0.046 176.901 176.870 -0.024 0.000 1.074 124 L CA 0.490 55.342 54.840 0.019 0.000 0.817 124 L CB 0.145 42.327 42.059 0.205 0.000 1.168 124 L HN 0.744 nan 8.230 nan 0.000 0.434 125 G N 3.175 111.894 108.800 -0.135 0.000 2.343 125 G HA2 0.066 4.023 3.960 -0.005 0.000 0.289 125 G HA3 0.066 4.023 3.960 -0.005 0.000 0.289 125 G C -2.179 172.531 174.900 -0.317 0.000 1.295 125 G CA -0.860 44.175 45.100 -0.108 0.000 0.869 125 G HN 0.494 nan 8.290 nan 0.000 0.522 126 W N 0.974 122.215 121.300 -0.098 0.000 2.316 126 W HA 0.583 5.241 4.660 -0.004 0.000 0.308 126 W C 0.747 177.199 176.519 -0.113 0.000 1.106 126 W CA 0.321 57.588 57.345 -0.130 0.000 1.262 126 W CB 1.679 31.045 29.460 -0.157 0.000 1.233 126 W HN 0.821 nan 8.180 nan 0.000 0.447 127 G N 2.056 110.873 108.800 0.028 0.000 2.377 127 G HA2 0.598 4.555 3.960 -0.005 0.000 0.299 127 G HA3 0.598 4.555 3.960 -0.005 0.000 0.299 127 G C -0.492 174.421 174.900 0.021 0.000 1.150 127 G CA -0.447 44.646 45.100 -0.012 0.000 0.847 127 G HN 0.453 nan 8.290 nan 0.000 0.501 128 S N 0.248 115.947 115.700 -0.002 0.000 2.705 128 S HA 0.618 5.085 4.470 -0.005 0.000 0.280 128 S C -1.360 173.228 174.600 -0.020 0.000 1.174 128 S CA -0.925 57.273 58.200 -0.004 0.000 0.823 128 S CB 1.558 64.757 63.200 -0.001 0.000 1.162 128 S HN 0.341 nan 8.310 nan 0.000 0.487 129 L N 1.984 123.195 121.223 -0.020 0.000 2.259 129 L HA 0.511 4.848 4.340 -0.005 0.000 0.288 129 L C 1.338 178.192 176.870 -0.027 0.000 1.051 129 L CA 0.164 54.989 54.840 -0.026 0.000 0.824 129 L CB 0.211 42.255 42.059 -0.024 0.000 1.206 129 L HN 1.011 nan 8.230 nan 0.000 0.429 130 E N 1.320 121.502 120.200 -0.030 0.000 2.076 130 E HA -0.015 4.333 4.350 -0.005 0.000 0.190 130 E C 0.271 176.854 176.600 -0.028 0.000 0.979 130 E CA 0.829 57.212 56.400 -0.029 0.000 0.807 130 E CB 0.551 30.233 29.700 -0.030 0.000 0.761 130 E HN 0.729 nan 8.360 nan 0.000 0.454 131 S N -1.830 113.851 115.700 -0.030 0.000 2.703 131 S HA 0.163 4.630 4.470 -0.005 0.000 0.273 131 S C 0.191 174.770 174.600 -0.036 0.000 1.178 131 S CA -0.847 57.334 58.200 -0.031 0.000 0.838 131 S CB 1.032 64.215 63.200 -0.029 0.000 1.178 131 S HN 0.039 nan 8.310 nan 0.000 0.494 132 K N 0.209 120.585 120.400 -0.040 0.000 2.442 132 K HA -0.026 4.291 4.320 -0.005 0.000 0.199 132 K C 0.008 176.575 176.600 -0.055 0.000 1.044 132 K CA 1.687 57.944 56.287 -0.051 0.000 0.941 132 K CB -0.490 31.979 32.500 -0.052 0.000 0.759 132 K HN 0.612 nan 8.250 nan 0.000 0.472 133 N N -0.740 117.934 118.700 -0.043 0.000 2.142 133 N HA 0.101 4.838 4.740 -0.005 0.000 0.233 133 N C -1.717 173.780 175.510 -0.021 0.000 1.335 133 N CA -0.248 52.780 53.050 -0.037 0.000 0.837 133 N CB 1.773 40.235 38.487 -0.042 0.000 1.238 133 N HN -0.175 nan 8.380 nan 0.000 0.501 134 V N 1.195 121.093 119.914 -0.026 0.000 2.495 134 V HA 0.540 4.658 4.120 -0.005 0.000 0.298 134 V C -0.411 175.662 176.094 -0.035 0.000 1.031 134 V CA -0.833 61.452 62.300 -0.026 0.000 0.871 134 V CB 2.094 33.900 31.823 -0.029 0.000 0.988 134 V HN -0.248 nan 8.190 nan 0.000 0.432 135 V N 5.402 125.288 119.914 -0.047 0.000 2.444 135 V HA 0.437 4.554 4.120 -0.005 0.000 0.294 135 V C -0.154 175.890 176.094 -0.084 0.000 1.022 135 V CA -0.593 61.668 62.300 -0.065 0.000 0.850 135 V CB 2.003 33.776 31.823 -0.085 0.000 0.992 135 V HN 0.634 nan 8.190 nan 0.000 0.426 136 V N 5.690 125.565 119.914 -0.065 0.000 2.509 136 V HA 0.410 4.527 4.120 -0.005 0.000 0.284 136 V C 0.029 176.085 176.094 -0.063 0.000 1.047 136 V CA -0.512 61.751 62.300 -0.061 0.000 0.952 136 V CB 1.829 33.630 31.823 -0.037 0.000 0.988 136 V HN 0.583 nan 8.190 nan 0.000 0.469 137 V N 6.176 126.045 119.914 -0.074 0.000 2.347 137 V HA 0.482 4.599 4.120 -0.005 0.000 0.280 137 V C 0.244 176.343 176.094 0.009 0.000 1.021 137 V CA -0.512 61.756 62.300 -0.052 0.000 0.847 137 V CB 1.285 33.042 31.823 -0.110 0.000 0.990 137 V HN 0.813 nan 8.190 nan 0.000 0.444 138 R N 2.089 122.629 120.500 0.068 0.000 2.758 138 R HA 0.394 4.731 4.340 -0.005 0.000 0.265 138 R C 0.874 177.265 176.300 0.151 0.000 1.016 138 R CA -0.740 55.408 56.100 0.080 0.000 1.040 138 R CB 1.633 31.961 30.300 0.047 0.000 1.152 138 R HN 0.715 nan 8.270 nan 0.000 0.503 139 E N -0.122 120.145 120.200 0.111 0.000 2.118 139 E HA -0.136 4.211 4.350 -0.005 0.000 0.195 139 E C 0.355 177.080 176.600 0.209 0.000 0.992 139 E CA 1.795 58.285 56.400 0.150 0.000 0.804 139 E CB 0.274 30.027 29.700 0.088 0.000 0.741 139 E HN 0.672 nan 8.360 nan 0.000 0.458 140 T N -5.816 108.733 114.554 -0.008 0.000 2.647 140 T HA 0.633 4.980 4.350 -0.005 0.000 0.295 140 T C 0.774 174.914 174.700 -0.933 0.000 1.126 140 T CA -0.351 61.454 62.100 -0.491 0.000 1.040 140 T CB 0.802 69.470 68.868 -0.333 0.000 1.472 140 T HN -0.144 nan 8.240 nan 0.000 0.500 141 A N -0.192 121.758 122.820 -1.451 0.000 2.119 141 A HA 0.199 4.516 4.320 -0.005 0.000 0.216 141 A C 0.973 178.242 177.584 -0.526 0.000 1.152 141 A CA 0.688 52.028 52.037 -1.162 0.000 0.708 141 A CB -0.898 17.280 19.000 -1.369 0.000 0.805 141 A HN 0.810 nan 8.150 nan 0.000 0.460 142 D N 0.526 120.676 120.400 -0.416 0.000 2.401 142 D HA 0.107 4.744 4.640 -0.005 0.000 0.254 142 D C -1.558 174.642 176.300 -0.166 0.000 1.192 142 D CA -1.884 51.975 54.000 -0.235 0.000 0.885 142 D CB 1.128 41.818 40.800 -0.184 0.000 1.147 142 D HN 0.118 nan 8.370 nan 0.000 0.478 143 P HA -0.079 nan 4.420 nan 0.000 0.234 143 P C 0.352 177.616 177.300 -0.061 0.000 1.167 143 P CA 0.782 63.834 63.100 -0.080 0.000 0.763 143 P CB 0.284 31.945 31.700 -0.066 0.000 0.835 144 K N -0.148 120.214 120.400 -0.064 0.000 2.374 144 K HA 0.088 4.405 4.320 -0.005 0.000 0.196 144 K C 1.013 177.588 176.600 -0.042 0.000 1.023 144 K CA -0.054 56.206 56.287 -0.047 0.000 1.103 144 K CB 0.124 32.598 32.500 -0.043 0.000 0.848 144 K HN 0.162 nan 8.250 nan 0.000 0.528 145 S N 0.973 116.640 115.700 -0.055 0.000 2.576 145 S HA 0.246 4.713 4.470 -0.005 0.000 0.272 145 S C 0.440 175.031 174.600 -0.014 0.000 1.352 145 S CA -0.882 57.295 58.200 -0.038 0.000 1.021 145 S CB 0.913 64.080 63.200 -0.056 0.000 0.887 145 S HN 0.206 nan 8.310 nan 0.000 0.542 146 A N 2.385 125.206 122.820 0.002 0.000 2.520 146 A HA 0.407 4.724 4.320 -0.005 0.000 0.245 146 A C 0.421 178.015 177.584 0.017 0.000 1.072 146 A CA -0.608 51.435 52.037 0.010 0.000 0.761 146 A CB -0.386 18.626 19.000 0.020 0.000 1.004 146 A HN 0.920 nan 8.150 nan 0.000 0.499 147 V N 3.878 123.797 119.914 0.009 0.000 2.720 147 V HA -0.077 4.040 4.120 -0.005 0.000 0.307 147 V C 1.344 177.451 176.094 0.022 0.000 1.071 147 V CA 1.029 63.334 62.300 0.009 0.000 1.199 147 V CB 0.626 32.448 31.823 -0.002 0.000 0.900 147 V HN 1.086 nan 8.190 nan 0.000 0.494 148 K N 2.629 123.044 120.400 0.025 0.000 2.172 148 K HA 0.239 4.556 4.320 -0.005 0.000 0.203 148 K C 0.029 176.645 176.600 0.027 0.000 1.040 148 K CA 0.556 56.867 56.287 0.039 0.000 0.974 148 K CB 0.344 32.877 32.500 0.055 0.000 0.857 148 K HN 0.805 nan 8.250 nan 0.000 0.464 149 E N 0.426 120.619 120.200 -0.011 0.000 2.372 149 E HA 0.290 4.637 4.350 -0.005 0.000 0.279 149 E C -1.351 175.202 176.600 -0.079 0.000 0.946 149 E CA -0.681 55.697 56.400 -0.038 0.000 0.769 149 E CB 2.428 32.083 29.700 -0.075 0.000 1.230 149 E HN -0.035 nan 8.360 nan 0.000 0.442 150 R N 1.465 121.927 120.500 -0.063 0.000 2.407 150 R HA 0.522 4.859 4.340 -0.005 0.000 0.303 150 R C -0.819 175.434 176.300 -0.077 0.000 0.981 150 R CA -0.434 55.625 56.100 -0.068 0.000 0.905 150 R CB 0.849 31.124 30.300 -0.042 0.000 1.099 150 R HN 0.407 nan 8.270 nan 0.000 0.459 151 L N 3.821 124.991 121.223 -0.088 0.000 2.343 151 L HA 0.359 4.696 4.340 -0.005 0.000 0.278 151 L C -0.305 176.577 176.870 0.021 0.000 0.996 151 L CA -0.612 54.197 54.840 -0.053 0.000 0.831 151 L CB 1.847 43.785 42.059 -0.201 0.000 1.232 151 L HN 0.544 nan 8.230 nan 0.000 0.413 152 Q N 2.903 122.755 119.800 0.087 0.000 2.267 152 Q HA 0.684 5.021 4.340 -0.005 0.000 0.255 152 Q C -1.012 175.073 176.000 0.141 0.000 0.923 152 Q CA -0.409 55.437 55.803 0.071 0.000 0.925 152 Q CB 1.720 30.486 28.738 0.046 0.000 1.195 152 Q HN 0.752 nan 8.270 nan 0.000 0.417 153 A N 4.047 126.923 122.820 0.093 0.000 2.427 153 A HA 0.304 4.621 4.320 -0.005 0.000 0.298 153 A C -0.685 176.933 177.584 0.057 0.000 1.036 153 A CA -0.714 51.399 52.037 0.126 0.000 0.701 153 A CB 1.462 20.520 19.000 0.097 0.000 1.250 153 A HN 0.897 nan 8.150 nan 0.000 0.412 154 D N 0.668 121.110 120.400 0.069 0.000 2.144 154 D HA 0.014 4.651 4.640 -0.005 0.000 0.200 154 D C 0.262 176.354 176.300 -0.347 0.000 0.978 154 D CA 1.790 55.717 54.000 -0.120 0.000 0.833 154 D CB 0.056 40.819 40.800 -0.062 0.000 0.961 154 D HN 0.659 nan 8.370 nan 0.000 0.470 155 H N -1.073 118.117 119.070 0.199 0.000 2.768 155 H HA 0.522 5.075 4.556 -0.005 0.000 0.371 155 H C -0.436 174.999 175.328 0.178 0.000 1.151 155 H CA -0.667 55.514 56.048 0.223 0.000 1.165 155 H CB 2.075 32.127 29.762 0.484 0.000 1.722 155 H HN -0.143 nan 8.280 nan 0.000 0.543 156 I N 2.746 123.429 120.570 0.188 0.000 2.498 156 I HA 0.113 4.280 4.170 -0.005 0.000 0.290 156 I C -0.975 175.240 176.117 0.164 0.000 1.032 156 I CA -0.812 60.560 61.300 0.120 0.000 1.073 156 I CB 2.428 40.435 38.000 0.011 0.000 1.251 156 I HN 0.126 nan 8.210 nan 0.000 0.426 157 L N 7.784 129.118 121.223 0.185 0.000 2.316 157 L HA 0.506 4.843 4.340 -0.005 0.000 0.280 157 L C -0.937 176.012 176.870 0.132 0.000 1.006 157 L CA -0.287 54.682 54.840 0.214 0.000 0.836 157 L CB 1.167 43.365 42.059 0.232 0.000 1.221 157 L HN 0.413 nan 8.230 nan 0.000 0.418 158 L N 6.041 127.338 121.223 0.122 0.000 2.312 158 L HA 0.573 4.910 4.340 -0.005 0.000 0.287 158 L C 0.626 177.558 176.870 0.103 0.000 1.091 158 L CA -0.132 54.761 54.840 0.089 0.000 0.846 158 L CB 0.661 42.763 42.059 0.071 0.000 1.219 158 L HN 0.825 nan 8.230 nan 0.000 0.439 159 A N 1.147 124.024 122.820 0.094 0.000 2.795 159 A HA 0.244 4.561 4.320 -0.005 0.000 0.282 159 A C 1.195 178.836 177.584 0.095 0.000 0.964 159 A CA -0.193 51.906 52.037 0.104 0.000 1.045 159 A CB -0.155 18.914 19.000 0.115 0.000 1.174 159 A HN 0.701 nan 8.150 nan 0.000 0.493 160 T N -3.229 111.375 114.554 0.083 0.000 3.118 160 T HA 0.389 4.736 4.350 -0.005 0.000 0.260 160 T C 1.450 176.220 174.700 0.117 0.000 1.139 160 T CA 1.119 63.266 62.100 0.078 0.000 1.085 160 T CB -0.316 68.585 68.868 0.054 0.000 0.934 160 T HN 1.955 nan 8.240 nan 0.000 0.518 161 G N 1.603 110.481 108.800 0.130 0.000 2.528 161 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.262 161 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.262 161 G C -0.033 174.976 174.900 0.182 0.000 1.200 161 G CA 0.245 45.441 45.100 0.161 0.000 0.951 161 G HN 1.600 nan 8.290 nan 0.000 0.566 162 S N -1.312 114.528 115.700 0.233 0.000 2.661 162 S HA 0.788 5.255 4.470 -0.005 0.000 0.285 162 S C -0.934 173.911 174.600 0.409 0.000 1.138 162 S CA 0.107 58.465 58.200 0.265 0.000 0.855 162 S CB 2.717 66.043 63.200 0.209 0.000 1.136 162 S HN 1.626 nan 8.310 nan 0.000 0.484 163 W N 0.783 122.137 121.300 0.092 0.000 3.107 163 W HA 0.446 5.102 4.660 -0.005 0.000 0.331 163 W C -3.269 173.288 176.519 0.062 0.000 1.204 163 W CA -2.372 55.023 57.345 0.083 0.000 1.184 163 W CB 1.884 31.395 29.460 0.085 0.000 1.421 163 W HN 0.496 nan 8.180 nan 0.000 0.544 164 P HA -0.045 nan 4.420 nan 0.000 0.268 164 P C -0.871 176.427 177.300 -0.003 0.000 1.204 164 P CA 0.534 63.536 63.100 -0.163 0.000 0.768 164 P CB 0.520 32.018 31.700 -0.336 0.000 0.842 165 Q N 3.233 123.048 119.800 0.024 0.000 2.314 165 Q HA 0.294 4.631 4.340 -0.005 0.000 0.257 165 Q C -0.945 175.070 176.000 0.026 0.000 0.975 165 Q CA -0.268 55.568 55.803 0.055 0.000 0.933 165 Q CB 0.293 29.066 28.738 0.059 0.000 1.195 165 Q HN 0.312 nan 8.270 nan 0.000 0.426 166 M N 6.596 126.219 119.600 0.039 0.000 2.072 166 M HA 0.370 4.847 4.480 -0.005 0.000 0.331 166 M C -2.257 174.055 176.300 0.020 0.000 1.004 166 M CA -2.423 52.888 55.300 0.018 0.000 0.952 166 M CB 0.771 33.385 32.600 0.024 0.000 1.511 166 M HN 0.516 nan 8.290 nan 0.000 0.422 167 P HA 0.193 nan 4.420 nan 0.000 0.268 167 P C -0.514 176.787 177.300 0.002 0.000 1.205 167 P CA -0.288 62.817 63.100 0.009 0.000 0.771 167 P CB 0.483 32.185 31.700 0.003 0.000 0.858 168 A N 4.471 127.294 122.820 0.005 0.000 2.666 168 A HA 0.442 4.759 4.320 -0.005 0.000 0.301 168 A C 0.635 178.215 177.584 -0.006 0.000 1.470 168 A CA -0.434 51.603 52.037 -0.000 0.000 1.159 168 A CB -1.356 17.646 19.000 0.003 0.000 1.116 168 A HN 0.599 nan 8.150 nan 0.000 0.548 169 I N -0.227 120.335 120.570 -0.013 0.000 2.785 169 I HA 0.658 4.825 4.170 -0.005 0.000 0.302 169 I C -2.583 173.525 176.117 -0.015 0.000 1.069 169 I CA -3.061 58.228 61.300 -0.017 0.000 1.045 169 I CB 2.161 40.144 38.000 -0.029 0.000 1.236 169 I HN 0.208 nan 8.210 nan 0.000 0.429 170 P HA 0.089 nan 4.420 nan 0.000 0.261 170 P C 0.731 178.044 177.300 0.021 0.000 1.183 170 P CA 1.046 64.149 63.100 0.005 0.000 0.761 170 P CB 0.513 32.220 31.700 0.012 0.000 0.785 171 G N 3.033 111.846 108.800 0.022 0.000 2.157 171 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.239 171 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.239 171 G C 0.629 175.515 174.900 -0.023 0.000 0.982 171 G CA 0.093 45.253 45.100 0.101 0.000 0.650 171 G HN 0.520 nan 8.290 nan 0.000 0.527 172 I N 1.986 122.518 120.570 -0.064 0.000 2.361 172 I HA -0.063 4.104 4.170 -0.005 0.000 0.251 172 I C 2.632 178.693 176.117 -0.094 0.000 1.133 172 I CA 2.293 63.558 61.300 -0.058 0.000 1.413 172 I CB -0.153 37.823 38.000 -0.039 0.000 1.073 172 I HN 0.488 nan 8.210 nan 0.000 0.424 173 E N -0.272 119.819 120.200 -0.181 0.000 2.267 173 E HA -0.288 4.059 4.350 -0.005 0.000 0.197 173 E C 1.274 177.741 176.600 -0.221 0.000 0.998 173 E CA 1.532 57.803 56.400 -0.214 0.000 0.830 173 E CB -0.975 28.565 29.700 -0.266 0.000 0.751 173 E HN 0.617 nan 8.360 nan 0.000 0.491 174 H N -0.317 118.743 119.070 -0.017 0.000 2.547 174 H HA 0.172 4.725 4.556 -0.005 0.000 0.266 174 H C 0.554 175.859 175.328 -0.038 0.000 0.988 174 H CA 0.083 56.117 56.048 -0.024 0.000 1.147 174 H CB -0.203 29.542 29.762 -0.028 0.000 1.365 174 H HN 0.148 nan 8.280 nan 0.000 0.589 175 C N 1.036 120.355 119.300 0.032 0.000 2.325 175 C HA 0.575 5.032 4.460 -0.005 0.000 0.370 175 C C 1.217 176.190 174.990 -0.029 0.000 1.217 175 C CA -0.647 58.365 59.018 -0.011 0.000 2.254 175 C CB 1.134 28.855 27.740 -0.032 0.000 2.282 175 C HN 0.434 nan 8.230 nan 0.000 0.564 176 I N -0.152 120.384 120.570 -0.057 0.000 3.516 176 I HA 0.896 5.063 4.170 -0.005 0.000 0.297 176 I C -0.188 175.852 176.117 -0.127 0.000 1.139 176 I CA -0.275 60.978 61.300 -0.077 0.000 1.020 176 I CB 1.780 39.743 38.000 -0.062 0.000 1.341 176 I HN 0.648 nan 8.210 nan 0.000 0.490 177 S N -0.432 115.161 115.700 -0.179 0.000 2.732 177 S HA 0.374 4.841 4.470 -0.005 0.000 0.293 177 S C 0.803 175.217 174.600 -0.310 0.000 1.159 177 S CA 0.039 58.091 58.200 -0.246 0.000 0.847 177 S CB 1.061 64.076 63.200 -0.307 0.000 1.169 177 S HN 1.061 nan 8.310 nan 0.000 0.501 178 S N 1.622 117.110 115.700 -0.353 0.000 2.392 178 S HA -0.246 4.221 4.470 -0.005 0.000 0.232 178 S C 1.503 175.973 174.600 -0.217 0.000 1.041 178 S CA 1.750 59.681 58.200 -0.448 0.000 1.026 178 S CB -1.244 61.828 63.200 -0.213 0.000 0.845 178 S HN 0.705 nan 8.310 nan 0.000 0.465 179 N N 2.130 120.725 118.700 -0.175 0.000 2.018 179 N HA -0.117 4.620 4.740 -0.005 0.000 0.196 179 N C 1.748 177.384 175.510 0.210 0.000 1.043 179 N CA 2.009 55.001 53.050 -0.098 0.000 0.856 179 N CB -0.703 37.268 38.487 -0.860 0.000 1.042 179 N HN 0.561 nan 8.380 nan 0.000 0.423 180 E N 0.702 120.914 120.200 0.020 0.000 2.152 180 E HA 0.071 4.418 4.350 -0.005 0.000 0.192 180 E C 1.912 178.676 176.600 0.273 0.000 0.983 180 E CA 0.814 57.381 56.400 0.277 0.000 0.818 180 E CB -0.403 29.375 29.700 0.130 0.000 0.758 180 E HN 0.368 nan 8.360 nan 0.000 0.467 181 A N 0.384 123.218 122.820 0.023 0.000 1.917 181 A HA -0.212 4.105 4.320 -0.005 0.000 0.219 181 A C 1.763 179.431 177.584 0.141 0.000 1.182 181 A CA 1.364 53.392 52.037 -0.015 0.000 0.633 181 A CB -0.955 17.679 19.000 -0.610 0.000 0.819 181 A HN 0.277 nan 8.150 nan 0.000 0.448 182 F N -2.196 117.854 119.950 0.167 0.000 2.449 182 F HA -0.105 4.419 4.527 -0.004 0.000 0.299 182 F C 1.073 176.599 175.800 -0.457 0.000 1.092 182 F CA 1.112 59.048 58.000 -0.107 0.000 1.446 182 F CB -0.357 38.510 39.000 -0.221 0.000 1.084 182 F HN 0.359 nan 8.300 nan 0.000 0.567 183 Y N -1.368 119.160 120.300 0.381 0.000 2.738 183 Y HA 0.325 4.872 4.550 -0.005 0.000 0.249 183 Y C 0.286 176.370 175.900 0.306 0.000 1.157 183 Y CA -0.988 57.287 58.100 0.292 0.000 1.189 183 Y CB -0.278 38.334 38.460 0.254 0.000 1.262 183 Y HN -0.274 nan 8.280 nan 0.000 0.554 184 L N 2.773 124.296 121.223 0.500 0.000 2.525 184 L HA 0.018 4.355 4.340 -0.005 0.000 0.278 184 L C -1.422 175.747 176.870 0.499 0.000 1.218 184 L CA -0.919 54.183 54.840 0.437 0.000 0.878 184 L CB 0.536 42.813 42.059 0.363 0.000 1.127 184 L HN 0.001 nan 8.230 nan 0.000 0.492 185 P HA -0.046 nan 4.420 nan 0.000 0.224 185 P C -0.408 177.098 177.300 0.342 0.000 1.157 185 P CA 0.704 63.978 63.100 0.290 0.000 0.799 185 P CB 0.279 32.089 31.700 0.182 0.000 0.809 186 E N -0.839 119.512 120.200 0.251 0.000 2.393 186 E HA 0.391 4.738 4.350 -0.005 0.000 0.273 186 E C -3.078 173.390 176.600 -0.221 0.000 0.918 186 E CA -2.804 53.687 56.400 0.152 0.000 0.773 186 E CB 1.670 31.430 29.700 0.099 0.000 1.275 186 E HN -0.222 nan 8.360 nan 0.000 0.451 187 P HA 0.199 nan 4.420 nan 0.000 0.271 187 P C -2.374 174.679 177.300 -0.411 0.000 1.226 187 P CA -1.065 61.577 63.100 -0.762 0.000 0.765 187 P CB -0.185 31.284 31.700 -0.386 0.000 0.835 188 P HA 0.118 nan 4.420 nan 0.000 0.269 188 P C 0.705 177.846 177.300 -0.265 0.000 1.209 188 P CA -0.078 62.803 63.100 -0.366 0.000 0.776 188 P CB 1.197 32.562 31.700 -0.558 0.000 0.876 189 R N 2.177 122.568 120.500 -0.182 0.000 2.087 189 R HA 0.085 4.423 4.340 -0.005 0.000 0.216 189 R C 0.231 176.464 176.300 -0.112 0.000 1.114 189 R CA 0.531 56.562 56.100 -0.116 0.000 1.002 189 R CB 0.325 30.580 30.300 -0.075 0.000 0.903 189 R HN 0.437 nan 8.270 nan 0.000 0.445 190 R N 0.604 121.029 120.500 -0.125 0.000 2.437 190 R HA 0.391 4.728 4.340 -0.005 0.000 0.310 190 R C -1.228 174.960 176.300 -0.187 0.000 0.955 190 R CA -0.487 55.541 56.100 -0.119 0.000 0.851 190 R CB 2.707 32.963 30.300 -0.074 0.000 1.161 190 R HN -0.017 nan 8.270 nan 0.000 0.446 191 V N 4.429 124.212 119.914 -0.219 0.000 2.769 191 V HA 0.625 4.743 4.120 -0.005 0.000 0.312 191 V C -1.625 174.381 176.094 -0.148 0.000 1.061 191 V CA -1.103 61.025 62.300 -0.286 0.000 0.931 191 V CB 2.019 33.461 31.823 -0.636 0.000 1.010 191 V HN 0.651 nan 8.190 nan 0.000 0.433 192 L N 6.076 127.228 121.223 -0.117 0.000 2.343 192 L HA 0.738 5.075 4.340 -0.005 0.000 0.278 192 L C 0.069 176.921 176.870 -0.031 0.000 0.996 192 L CA 0.192 55.013 54.840 -0.033 0.000 0.831 192 L CB 1.762 43.826 42.059 0.008 0.000 1.232 192 L HN 0.909 nan 8.230 nan 0.000 0.413 193 T N 2.307 116.873 114.554 0.020 0.000 2.780 193 T HA 0.583 4.930 4.350 -0.005 0.000 0.294 193 T C -0.117 174.611 174.700 0.047 0.000 0.949 193 T CA -0.621 61.501 62.100 0.036 0.000 1.074 193 T CB 0.932 69.855 68.868 0.092 0.000 0.910 193 T HN 0.406 nan 8.240 nan 0.000 0.501 194 V N 3.604 123.535 119.914 0.028 0.000 2.348 194 V HA 0.781 4.898 4.120 -0.005 0.000 0.270 194 V C 0.860 176.992 176.094 0.062 0.000 1.037 194 V CA 0.088 62.423 62.300 0.058 0.000 0.872 194 V CB 0.065 31.905 31.823 0.029 0.000 1.002 194 V HN 1.471 nan 8.190 nan 0.000 0.464 195 G N 3.231 112.095 108.800 0.107 0.000 2.306 195 G HA2 0.352 4.309 3.960 -0.005 0.000 0.340 195 G HA3 0.352 4.309 3.960 -0.005 0.000 0.340 195 G C 0.099 175.015 174.900 0.026 0.000 1.630 195 G CA -0.343 44.822 45.100 0.108 0.000 0.937 195 G HN 0.951 nan 8.290 nan 0.000 0.693 196 G N -0.212 108.509 108.800 -0.131 0.000 3.284 196 G HA2 0.582 4.539 3.960 -0.005 0.000 0.236 196 G HA3 0.582 4.539 3.960 -0.005 0.000 0.236 196 G C 0.877 175.574 174.900 -0.339 0.000 1.158 196 G CA 1.018 45.852 45.100 -0.443 0.000 0.774 196 G HN 1.209 nan 8.290 nan 0.000 0.545 197 G N -0.202 108.502 108.800 -0.160 0.000 2.557 197 G HA2 0.391 4.348 3.960 -0.005 0.000 0.292 197 G HA3 0.391 4.348 3.960 -0.005 0.000 0.292 197 G C 0.813 175.705 174.900 -0.013 0.000 1.237 197 G CA -0.425 44.654 45.100 -0.035 0.000 0.978 197 G HN 0.244 nan 8.290 nan 0.000 0.498 198 F N -0.448 119.525 119.950 0.038 0.000 2.120 198 F HA -0.125 4.399 4.527 -0.005 0.000 0.300 198 F C 2.101 177.936 175.800 0.058 0.000 1.095 198 F CA 1.529 59.543 58.000 0.023 0.000 1.249 198 F CB -0.356 38.696 39.000 0.086 0.000 0.995 198 F HN 0.203 nan 8.300 nan 0.000 0.480 199 I N 0.180 120.222 120.570 -0.880 0.000 2.226 199 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 199 I C 2.852 178.942 176.117 -0.045 0.000 1.100 199 I CA 1.461 62.493 61.300 -0.445 0.000 1.374 199 I CB -0.770 36.968 38.000 -0.436 0.000 1.057 199 I HN 0.418 nan 8.210 nan 0.000 0.413 200 S N 0.584 116.243 115.700 -0.068 0.000 2.335 200 S HA -0.147 4.320 4.470 -0.005 0.000 0.216 200 S C 2.185 176.814 174.600 0.048 0.000 1.032 200 S CA 1.462 59.675 58.200 0.020 0.000 1.000 200 S CB -0.385 62.809 63.200 -0.010 0.000 0.928 200 S HN 0.191 nan 8.310 nan 0.000 0.434 201 V N 1.862 121.774 119.914 -0.003 0.000 2.311 201 V HA -0.280 3.837 4.120 -0.005 0.000 0.256 201 V C 2.508 178.606 176.094 0.007 0.000 1.077 201 V CA 2.559 64.852 62.300 -0.011 0.000 1.067 201 V CB -0.867 30.924 31.823 -0.054 0.000 0.659 201 V HN 0.555 nan 8.190 nan 0.000 0.451 202 E N -1.205 119.004 120.200 0.015 0.000 2.028 202 E HA -0.148 4.199 4.350 -0.005 0.000 0.190 202 E C 2.066 178.587 176.600 -0.132 0.000 0.984 202 E CA 1.236 57.617 56.400 -0.031 0.000 0.800 202 E CB -0.197 29.498 29.700 -0.009 0.000 0.758 202 E HN 0.586 nan 8.360 nan 0.000 0.448 203 F N 1.046 120.925 119.950 -0.118 0.000 2.202 203 F HA -0.202 4.322 4.527 -0.004 0.000 0.301 203 F C 2.287 178.005 175.800 -0.137 0.000 1.082 203 F CA 1.069 58.922 58.000 -0.245 0.000 1.313 203 F CB -0.437 38.415 39.000 -0.246 0.000 1.024 203 F HN 0.032 nan 8.300 nan 0.000 0.495 204 A N 0.235 123.166 122.820 0.186 0.000 1.873 204 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 204 A C 2.578 180.235 177.584 0.123 0.000 1.193 204 A CA 2.092 54.245 52.037 0.193 0.000 0.629 204 A CB -1.664 17.404 19.000 0.113 0.000 0.826 204 A HN 0.413 nan 8.150 nan 0.000 0.447 205 G N -0.486 108.338 108.800 0.040 0.000 2.443 205 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.219 205 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.219 205 G C 1.490 176.417 174.900 0.045 0.000 1.131 205 G CA 1.020 46.137 45.100 0.029 0.000 0.775 205 G HN 0.516 nan 8.290 nan 0.000 0.547 206 I N -0.244 120.305 120.570 -0.036 0.000 2.163 206 I HA -0.092 4.075 4.170 -0.005 0.000 0.240 206 I C 2.359 178.567 176.117 0.152 0.000 1.081 206 I CA 0.915 62.200 61.300 -0.025 0.000 1.353 206 I CB -0.346 37.442 38.000 -0.353 0.000 1.054 206 I HN 0.029 nan 8.210 nan 0.000 0.407 207 F N 1.193 121.237 119.950 0.158 0.000 2.171 207 F HA -0.189 4.335 4.527 -0.004 0.000 0.300 207 F C 2.354 178.196 175.800 0.070 0.000 1.090 207 F CA 1.320 59.359 58.000 0.065 0.000 1.293 207 F CB -1.196 37.801 39.000 -0.005 0.000 1.013 207 F HN 0.135 nan 8.300 nan 0.000 0.486 208 N N 0.609 119.455 118.700 0.243 0.000 2.094 208 N HA -0.192 4.546 4.740 -0.005 0.000 0.191 208 N C 1.838 177.414 175.510 0.111 0.000 1.023 208 N CA 1.643 54.775 53.050 0.136 0.000 0.857 208 N CB -0.381 38.158 38.487 0.085 0.000 1.013 208 N HN 0.200 nan 8.380 nan 0.000 0.426 209 A N -1.468 121.432 122.820 0.133 0.000 1.929 209 A HA -0.035 4.282 4.320 -0.005 0.000 0.216 209 A C 1.490 179.060 177.584 -0.023 0.000 1.176 209 A CA 1.009 53.068 52.037 0.036 0.000 0.628 209 A CB -0.588 18.426 19.000 0.023 0.000 0.816 209 A HN 0.499 nan 8.150 nan 0.000 0.444 210 Y N 0.403 120.792 120.300 0.149 0.000 2.444 210 Y HA 0.134 4.681 4.550 -0.005 0.000 0.249 210 Y C 0.956 176.903 175.900 0.079 0.000 1.134 210 Y CA -0.084 58.121 58.100 0.174 0.000 1.261 210 Y CB 0.287 38.971 38.460 0.372 0.000 1.143 210 Y HN 0.284 nan 8.280 nan 0.000 0.523 211 K N 1.831 122.327 120.400 0.159 0.000 2.469 211 K HA 0.104 4.421 4.320 -0.005 0.000 0.274 211 K C -2.794 173.833 176.600 0.044 0.000 0.983 211 K CA -1.252 55.064 56.287 0.049 0.000 0.974 211 K CB -0.012 32.502 32.500 0.023 0.000 0.913 211 K HN -0.057 nan 8.250 nan 0.000 0.493 212 P HA 0.329 nan 4.420 nan 0.000 0.282 212 P C -2.247 175.061 177.300 0.012 0.000 1.287 212 P CA -1.049 62.065 63.100 0.024 0.000 0.792 212 P CB -0.101 31.610 31.700 0.017 0.000 1.163 213 P HA -0.238 nan 4.420 nan 0.000 0.283 213 P C 0.447 177.750 177.300 0.004 0.000 1.406 213 P CA 1.774 64.880 63.100 0.010 0.000 1.371 213 P CB -1.118 30.586 31.700 0.006 0.000 0.696 214 G N -0.169 108.630 108.800 -0.001 0.000 3.209 214 G HA2 0.480 4.437 3.960 -0.005 0.000 0.274 214 G HA3 0.480 4.437 3.960 -0.005 0.000 0.274 214 G C 0.422 175.316 174.900 -0.010 0.000 0.850 214 G CA 0.380 45.478 45.100 -0.004 0.000 1.907 214 G HN 0.586 nan 8.290 nan 0.000 0.591 215 G N 0.232 109.027 108.800 -0.009 0.000 2.462 215 G HA2 0.586 4.543 3.960 -0.005 0.000 0.319 215 G HA3 0.586 4.543 3.960 -0.005 0.000 0.319 215 G C -0.747 174.143 174.900 -0.016 0.000 1.171 215 G CA -0.647 44.441 45.100 -0.019 0.000 0.920 215 G HN 0.484 nan 8.290 nan 0.000 0.499 216 K N -0.144 120.240 120.400 -0.026 0.000 2.550 216 K HA 0.508 4.825 4.320 -0.005 0.000 0.252 216 K C -1.495 175.089 176.600 -0.027 0.000 0.943 216 K CA -0.572 55.703 56.287 -0.021 0.000 0.806 216 K CB 1.987 34.474 32.500 -0.022 0.000 1.289 216 K HN 0.345 nan 8.250 nan 0.000 0.435 217 V N 3.439 123.349 119.914 -0.007 0.000 2.409 217 V HA 0.569 4.686 4.120 -0.005 0.000 0.291 217 V C -0.595 175.504 176.094 0.009 0.000 1.020 217 V CA -0.644 61.660 62.300 0.006 0.000 0.848 217 V CB 1.772 33.632 31.823 0.062 0.000 0.990 217 V HN 0.854 nan 8.190 nan 0.000 0.430 218 T N 6.248 120.806 114.554 0.008 0.000 2.807 218 T HA 0.592 4.939 4.350 -0.005 0.000 0.279 218 T C -0.610 174.113 174.700 0.040 0.000 0.993 218 T CA -0.268 61.843 62.100 0.018 0.000 0.970 218 T CB 1.428 70.308 68.868 0.021 0.000 0.950 218 T HN 0.566 nan 8.240 nan 0.000 0.441 219 L N 4.429 125.677 121.223 0.042 0.000 2.317 219 L HA 0.794 5.131 4.340 -0.005 0.000 0.281 219 L C -0.309 176.604 176.870 0.072 0.000 1.024 219 L CA -0.670 54.206 54.840 0.059 0.000 0.810 219 L CB 0.483 42.570 42.059 0.046 0.000 1.240 219 L HN 0.921 nan 8.230 nan 0.000 0.427 220 C N 2.627 121.995 119.300 0.113 0.000 2.529 220 C HA 0.693 5.150 4.460 -0.005 0.000 0.329 220 C C -0.810 174.309 174.990 0.215 0.000 1.194 220 C CA -0.979 58.125 59.018 0.144 0.000 1.779 220 C CB 0.988 28.860 27.740 0.221 0.000 2.322 220 C HN 0.809 nan 8.230 nan 0.000 0.500 221 Y N 2.692 123.013 120.300 0.035 0.000 2.421 221 Y HA 0.500 5.047 4.550 -0.004 0.000 0.339 221 Y C 1.433 177.354 175.900 0.035 0.000 0.996 221 Y CA -1.365 56.757 58.100 0.035 0.000 1.046 221 Y CB 1.391 39.865 38.460 0.024 0.000 1.226 221 Y HN 0.919 nan 8.280 nan 0.000 0.445 222 R N 1.891 122.186 120.500 -0.341 0.000 2.249 222 R HA -0.063 4.274 4.340 -0.005 0.000 0.230 222 R C -0.856 175.103 176.300 -0.569 0.000 1.121 222 R CA 1.302 57.167 56.100 -0.390 0.000 0.997 222 R CB -0.447 29.710 30.300 -0.238 0.000 0.867 222 R HN 0.642 nan 8.270 nan 0.000 0.465 223 N N -0.534 117.509 118.700 -1.094 0.000 2.890 223 N HA 0.179 4.916 4.740 -0.005 0.000 0.317 223 N C -0.393 175.014 175.510 -0.170 0.000 1.355 223 N CA -0.846 51.867 53.050 -0.562 0.000 0.803 223 N CB 0.699 38.907 38.487 -0.466 0.000 1.465 223 N HN -0.184 nan 8.380 nan 0.000 0.591 224 N N -0.340 118.354 118.700 -0.010 0.000 2.104 224 N HA -0.034 4.703 4.740 -0.005 0.000 0.190 224 N C -0.627 174.969 175.510 0.143 0.000 1.024 224 N CA 1.120 54.203 53.050 0.055 0.000 0.853 224 N CB -0.002 38.512 38.487 0.045 0.000 1.008 224 N HN 0.302 nan 8.380 nan 0.000 0.424 225 L N 0.568 121.940 121.223 0.249 0.000 2.482 225 L HA 0.424 4.761 4.340 -0.005 0.000 0.269 225 L C -0.560 176.419 176.870 0.181 0.000 0.967 225 L CA -0.991 53.958 54.840 0.182 0.000 0.851 225 L CB 0.904 43.030 42.059 0.111 0.000 1.242 225 L HN 0.151 nan 8.230 nan 0.000 0.404 226 I N 2.468 123.056 120.570 0.030 0.000 3.332 226 I HA 0.137 4.304 4.170 -0.005 0.000 0.280 226 I C 0.576 176.581 176.117 -0.187 0.000 1.285 226 I CA -0.296 60.848 61.300 -0.259 0.000 1.347 226 I CB 0.072 37.956 38.000 -0.193 0.000 1.353 226 I HN 0.758 nan 8.210 nan 0.000 0.611 227 L N -0.525 120.555 121.223 -0.239 0.000 3.717 227 L HA -0.210 4.128 4.340 -0.005 0.000 0.411 227 L C 0.427 177.395 176.870 0.164 0.000 1.233 227 L CA 0.008 54.842 54.840 -0.010 0.000 0.917 227 L CB -1.678 40.320 42.059 -0.102 0.000 1.902 227 L HN 0.738 nan 8.230 nan 0.000 0.894 228 R N 0.789 121.330 120.500 0.069 0.000 2.489 228 R HA 0.133 4.470 4.340 -0.005 0.000 0.287 228 R C 1.430 177.803 176.300 0.120 0.000 0.902 228 R CA 1.855 58.028 56.100 0.122 0.000 1.136 228 R CB -0.129 30.267 30.300 0.160 0.000 0.872 228 R HN 0.525 nan 8.270 nan 0.000 0.421 229 G N 1.614 110.439 108.800 0.042 0.000 2.232 229 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.226 229 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.226 229 G C -0.062 174.678 174.900 -0.266 0.000 0.996 229 G CA -0.263 44.769 45.100 -0.114 0.000 0.626 229 G HN 0.449 nan 8.290 nan 0.000 0.509 230 F N 1.940 121.858 119.950 -0.053 0.000 2.403 230 F HA 0.482 5.006 4.527 -0.005 0.000 0.326 230 F C 0.882 176.588 175.800 -0.157 0.000 1.081 230 F CA -0.473 57.470 58.000 -0.096 0.000 1.041 230 F CB 0.721 39.679 39.000 -0.070 0.000 1.234 230 F HN 0.059 nan 8.300 nan 0.000 0.503 231 D N 2.010 122.348 120.400 -0.103 0.000 2.586 231 D HA -0.137 4.500 4.640 -0.005 0.000 0.234 231 D C 0.976 177.257 176.300 -0.032 0.000 1.132 231 D CA 0.322 54.197 54.000 -0.208 0.000 0.860 231 D CB 0.772 41.404 40.800 -0.280 0.000 1.159 231 D HN 0.869 nan 8.370 nan 0.000 0.490 232 E N 2.402 122.595 120.200 -0.011 0.000 2.153 232 E HA -0.182 4.165 4.350 -0.005 0.000 0.194 232 E C 1.274 177.889 176.600 0.026 0.000 0.988 232 E CA 1.406 57.821 56.400 0.025 0.000 0.811 232 E CB 0.135 29.859 29.700 0.039 0.000 0.746 232 E HN 0.553 nan 8.360 nan 0.000 0.466 233 T N 1.583 116.158 114.554 0.035 0.000 2.746 233 T HA -0.110 4.237 4.350 -0.005 0.000 0.267 233 T C 1.829 176.530 174.700 0.002 0.000 1.039 233 T CA 1.227 63.345 62.100 0.030 0.000 1.142 233 T CB -0.076 68.826 68.868 0.056 0.000 0.866 233 T HN 0.196 nan 8.240 nan 0.000 0.444 234 I N 1.434 122.001 120.570 -0.006 0.000 2.142 234 I HA -0.154 4.013 4.170 -0.005 0.000 0.240 234 I C 2.606 178.690 176.117 -0.054 0.000 1.078 234 I CA 1.505 62.781 61.300 -0.041 0.000 1.343 234 I CB -0.887 37.092 38.000 -0.035 0.000 1.046 234 I HN 0.240 nan 8.210 nan 0.000 0.405 235 R N 0.706 121.189 120.500 -0.029 0.000 2.117 235 R HA -0.223 4.114 4.340 -0.005 0.000 0.243 235 R C 2.199 178.480 176.300 -0.032 0.000 1.143 235 R CA 1.674 57.752 56.100 -0.036 0.000 0.968 235 R CB -0.283 30.020 30.300 0.006 0.000 0.863 235 R HN 0.476 nan 8.270 nan 0.000 0.444 236 E N 0.027 120.217 120.200 -0.016 0.000 2.028 236 E HA -0.148 4.199 4.350 -0.005 0.000 0.190 236 E C 2.004 178.589 176.600 -0.025 0.000 0.984 236 E CA 0.707 57.099 56.400 -0.014 0.000 0.800 236 E CB 0.085 29.784 29.700 -0.003 0.000 0.758 236 E HN 0.130 nan 8.360 nan 0.000 0.448 237 E N 0.428 120.611 120.200 -0.028 0.000 2.097 237 E HA -0.180 4.167 4.350 -0.005 0.000 0.196 237 E C 2.101 178.672 176.600 -0.049 0.000 1.000 237 E CA 0.687 57.066 56.400 -0.035 0.000 0.804 237 E CB -0.502 29.169 29.700 -0.047 0.000 0.740 237 E HN 0.118 nan 8.360 nan 0.000 0.454 238 V N 0.411 120.283 119.914 -0.070 0.000 2.548 238 V HA -0.198 3.919 4.120 -0.005 0.000 0.249 238 V C 1.938 177.989 176.094 -0.073 0.000 1.055 238 V CA 2.202 64.450 62.300 -0.087 0.000 1.065 238 V CB -0.442 31.303 31.823 -0.130 0.000 0.681 238 V HN 0.294 nan 8.190 nan 0.000 0.462 239 T N 0.057 114.574 114.554 -0.062 0.000 2.684 239 T HA -0.221 4.126 4.350 -0.005 0.000 0.267 239 T C 1.872 176.537 174.700 -0.059 0.000 1.036 239 T CA 1.923 63.992 62.100 -0.053 0.000 1.148 239 T CB -0.236 68.610 68.868 -0.036 0.000 0.863 239 T HN 0.489 nan 8.240 nan 0.000 0.436 240 K N 0.771 121.141 120.400 -0.051 0.000 2.148 240 K HA -0.055 4.262 4.320 -0.005 0.000 0.204 240 K C 2.593 179.137 176.600 -0.094 0.000 1.050 240 K CA 1.075 57.328 56.287 -0.058 0.000 0.942 240 K CB -0.118 32.364 32.500 -0.031 0.000 0.724 240 K HN 0.452 nan 8.250 nan 0.000 0.446 241 Q N 0.452 120.211 119.800 -0.069 0.000 2.137 241 Q HA 0.002 4.339 4.340 -0.005 0.000 0.198 241 Q C 2.167 178.080 176.000 -0.145 0.000 0.960 241 Q CA 0.712 56.468 55.803 -0.079 0.000 0.847 241 Q CB 0.105 28.869 28.738 0.043 0.000 0.915 241 Q HN 0.247 nan 8.270 nan 0.000 0.448 242 L N 0.195 121.357 121.223 -0.101 0.000 2.046 242 L HA -0.170 4.168 4.340 -0.005 0.000 0.208 242 L C 2.250 179.048 176.870 -0.120 0.000 1.077 242 L CA 1.475 56.259 54.840 -0.093 0.000 0.747 242 L CB -1.001 41.020 42.059 -0.064 0.000 0.896 242 L HN 0.314 nan 8.230 nan 0.000 0.432 243 T N 0.251 114.732 114.554 -0.123 0.000 2.759 243 T HA -0.187 4.161 4.350 -0.005 0.000 0.269 243 T C 1.993 176.574 174.700 -0.197 0.000 1.042 243 T CA 1.378 63.401 62.100 -0.128 0.000 1.140 243 T CB -0.210 68.597 68.868 -0.102 0.000 0.864 243 T HN 0.459 nan 8.240 nan 0.000 0.455 244 A N 1.958 124.583 122.820 -0.325 0.000 1.898 244 A HA -0.085 4.232 4.320 -0.005 0.000 0.216 244 A C 2.125 179.396 177.584 -0.522 0.000 1.181 244 A CA 1.459 53.160 52.037 -0.560 0.000 0.620 244 A CB -0.652 17.674 19.000 -1.125 0.000 0.819 244 A HN 0.403 nan 8.150 nan 0.000 0.442 245 N N -0.755 117.702 118.700 -0.404 0.000 2.515 245 N HA 0.121 4.858 4.740 -0.005 0.000 0.191 245 N C 0.996 176.440 175.510 -0.109 0.000 1.182 245 N CA 1.155 54.090 53.050 -0.193 0.000 0.879 245 N CB -0.062 38.367 38.487 -0.097 0.000 0.984 245 N HN 0.642 nan 8.380 nan 0.000 0.453 246 G N -0.366 108.360 108.800 -0.124 0.000 2.175 246 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.244 246 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.244 246 G C 0.108 174.978 174.900 -0.049 0.000 0.982 246 G CA -0.007 45.048 45.100 -0.075 0.000 0.641 246 G HN 0.313 nan 8.290 nan 0.000 0.527 247 I N 1.761 122.302 120.570 -0.049 0.000 2.529 247 I HA 0.381 4.548 4.170 -0.005 0.000 0.284 247 I C 0.788 176.883 176.117 -0.037 0.000 1.082 247 I CA -0.149 61.136 61.300 -0.026 0.000 1.406 247 I CB 0.907 38.898 38.000 -0.014 0.000 1.405 247 I HN 0.464 nan 8.210 nan 0.000 0.548 248 E N 6.918 127.103 120.200 -0.025 0.000 2.195 248 E HA 0.518 4.865 4.350 -0.005 0.000 0.271 248 E C -1.318 175.269 176.600 -0.020 0.000 0.923 248 E CA -0.850 55.532 56.400 -0.031 0.000 0.790 248 E CB 1.931 31.611 29.700 -0.034 0.000 1.155 248 E HN 0.267 nan 8.360 nan 0.000 0.402 249 I N 3.567 124.122 120.570 -0.025 0.000 2.339 249 I HA 0.238 4.405 4.170 -0.005 0.000 0.290 249 I C -0.025 176.078 176.117 -0.024 0.000 0.994 249 I CA -1.012 60.281 61.300 -0.012 0.000 1.191 249 I CB 0.990 38.984 38.000 -0.010 0.000 1.343 249 I HN 0.724 nan 8.210 nan 0.000 0.458 250 M N 6.352 125.940 119.600 -0.021 0.000 2.047 250 M HA 0.281 4.758 4.480 -0.005 0.000 0.342 250 M C 0.258 176.550 176.300 -0.014 0.000 1.058 250 M CA -0.481 54.779 55.300 -0.067 0.000 0.991 250 M CB 1.193 33.699 32.600 -0.156 0.000 1.474 250 M HN 0.623 nan 8.290 nan 0.000 0.419 251 T N -0.947 113.598 114.554 -0.014 0.000 2.927 251 T HA 0.379 4.726 4.350 -0.005 0.000 0.281 251 T C 0.647 175.317 174.700 -0.049 0.000 0.998 251 T CA -0.722 61.389 62.100 0.019 0.000 1.019 251 T CB 0.914 69.808 68.868 0.044 0.000 1.061 251 T HN 0.742 nan 8.240 nan 0.000 0.518 252 N N 1.156 119.808 118.700 -0.080 0.000 2.714 252 N HA -0.140 4.597 4.740 -0.005 0.000 0.252 252 N C -0.771 174.687 175.510 -0.087 0.000 1.014 252 N CA 0.952 53.945 53.050 -0.096 0.000 0.735 252 N CB -0.780 37.665 38.487 -0.071 0.000 0.924 252 N HN 0.744 nan 8.380 nan 0.000 0.540 253 E N 0.328 120.483 120.200 -0.075 0.000 2.366 253 E HA 0.501 4.848 4.350 -0.005 0.000 0.278 253 E C -0.783 175.883 176.600 0.110 0.000 0.923 253 E CA -0.618 55.758 56.400 -0.039 0.000 0.761 253 E CB 2.122 31.672 29.700 -0.249 0.000 1.231 253 E HN 0.226 nan 8.360 nan 0.000 0.443 254 N N 1.739 120.607 118.700 0.280 0.000 2.537 254 N HA 0.316 5.053 4.740 -0.005 0.000 0.281 254 N C -3.054 172.579 175.510 0.204 0.000 1.097 254 N CA -1.510 51.670 53.050 0.216 0.000 0.964 254 N CB 1.922 40.452 38.487 0.072 0.000 1.588 254 N HN -0.015 nan 8.380 nan 0.000 0.511 255 P HA 0.109 nan 4.420 nan 0.000 0.266 255 P C -0.441 176.779 177.300 -0.134 0.000 1.193 255 P CA 0.239 63.160 63.100 -0.297 0.000 0.770 255 P CB 0.877 32.403 31.700 -0.290 0.000 0.836 256 A N 3.107 125.835 122.820 -0.152 0.000 2.141 256 A HA 0.228 4.545 4.320 -0.005 0.000 0.201 256 A C 0.330 177.869 177.584 -0.074 0.000 1.344 256 A CA 0.710 52.704 52.037 -0.072 0.000 0.971 256 A CB 0.057 19.038 19.000 -0.032 0.000 1.035 256 A HN 0.579 nan 8.150 nan 0.000 0.480 257 K N -1.533 118.798 120.400 -0.115 0.000 2.579 257 K HA 0.680 4.997 4.320 -0.005 0.000 0.284 257 K C -1.771 174.764 176.600 -0.108 0.000 0.990 257 K CA -0.736 55.505 56.287 -0.077 0.000 0.880 257 K CB 1.848 34.329 32.500 -0.031 0.000 1.488 257 K HN 0.008 nan 8.250 nan 0.000 0.425 258 V N 1.173 121.068 119.914 -0.033 0.000 2.686 258 V HA 0.574 4.691 4.120 -0.005 0.000 0.306 258 V C -0.839 175.288 176.094 0.054 0.000 1.065 258 V CA -0.613 61.675 62.300 -0.020 0.000 0.894 258 V CB 1.610 33.432 31.823 -0.002 0.000 1.004 258 V HN 0.989 nan 8.190 nan 0.000 0.424 259 S N 4.154 119.840 115.700 -0.023 0.000 2.638 259 S HA 0.815 5.282 4.470 -0.005 0.000 0.302 259 S C -0.767 173.666 174.600 -0.278 0.000 1.096 259 S CA -0.887 57.243 58.200 -0.117 0.000 0.953 259 S CB 1.893 65.086 63.200 -0.011 0.000 1.107 259 S HN 0.545 nan 8.310 nan 0.000 0.503 260 L N 2.194 123.149 121.223 -0.447 0.000 2.349 260 L HA 0.374 4.711 4.340 -0.005 0.000 0.275 260 L C -0.119 176.657 176.870 -0.158 0.000 1.115 260 L CA -0.678 53.958 54.840 -0.341 0.000 0.820 260 L CB 0.593 42.446 42.059 -0.343 0.000 1.135 260 L HN 0.682 nan 8.230 nan 0.000 0.445 261 N N 0.353 118.988 118.700 -0.108 0.000 2.493 261 N HA 0.101 4.838 4.740 -0.005 0.000 0.275 261 N C 1.071 176.538 175.510 -0.071 0.000 1.186 261 N CA -0.092 52.907 53.050 -0.085 0.000 0.978 261 N CB 1.379 39.829 38.487 -0.063 0.000 1.184 261 N HN 0.610 nan 8.380 nan 0.000 0.487 262 T N -2.766 111.751 114.554 -0.062 0.000 2.977 262 T HA -0.183 4.164 4.350 -0.005 0.000 0.271 262 T C 0.659 175.337 174.700 -0.036 0.000 1.105 262 T CA 1.089 63.161 62.100 -0.046 0.000 1.116 262 T CB -0.216 68.628 68.868 -0.040 0.000 0.878 262 T HN 0.594 nan 8.240 nan 0.000 0.509 263 D N 0.256 120.634 120.400 -0.037 0.000 2.358 263 D HA 0.296 4.934 4.640 -0.005 0.000 0.224 263 D C 1.544 177.827 176.300 -0.028 0.000 1.123 263 D CA 0.229 54.212 54.000 -0.028 0.000 0.833 263 D CB -0.545 40.240 40.800 -0.025 0.000 0.946 263 D HN 0.534 nan 8.370 nan 0.000 0.505 264 G N 0.190 108.968 108.800 -0.036 0.000 2.225 264 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.254 264 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.254 264 G C 0.625 175.499 174.900 -0.043 0.000 0.988 264 G CA 0.499 45.579 45.100 -0.034 0.000 0.625 264 G HN 0.809 nan 8.290 nan 0.000 0.527 265 S N -0.644 115.030 115.700 -0.044 0.000 2.625 265 S HA 0.694 5.161 4.470 -0.005 0.000 0.258 265 S C -0.008 174.559 174.600 -0.054 0.000 1.256 265 S CA 0.394 58.567 58.200 -0.045 0.000 0.983 265 S CB 1.355 64.534 63.200 -0.035 0.000 1.032 265 S HN 0.333 nan 8.310 nan 0.000 0.572 266 K N 0.184 120.559 120.400 -0.042 0.000 2.463 266 K HA 0.415 4.732 4.320 -0.005 0.000 0.255 266 K C -1.594 175.005 176.600 -0.002 0.000 0.942 266 K CA -0.309 55.948 56.287 -0.050 0.000 0.814 266 K CB 1.200 33.661 32.500 -0.065 0.000 1.122 266 K HN 0.769 nan 8.250 nan 0.000 0.425 267 H N 1.972 120.977 119.070 -0.108 0.000 2.581 267 H HA 0.501 5.054 4.556 -0.005 0.000 0.308 267 H C -1.128 174.139 175.328 -0.102 0.000 1.040 267 H CA -0.600 55.397 56.048 -0.085 0.000 1.231 267 H CB 0.594 30.311 29.762 -0.075 0.000 1.396 267 H HN 0.217 nan 8.280 nan 0.000 0.467 268 V N 5.750 125.397 119.914 -0.445 0.000 2.357 268 V HA 0.284 4.401 4.120 -0.005 0.000 0.284 268 V C -0.005 175.763 176.094 -0.542 0.000 1.018 268 V CA -0.764 61.261 62.300 -0.459 0.000 0.841 268 V CB 1.412 32.949 31.823 -0.476 0.000 0.991 268 V HN 0.878 nan 8.190 nan 0.000 0.437 269 T N 5.613 119.907 114.554 -0.435 0.000 2.749 269 T HA 0.626 4.974 4.350 -0.005 0.000 0.287 269 T C -0.261 174.257 174.700 -0.303 0.000 0.970 269 T CA -0.133 61.819 62.100 -0.248 0.000 0.980 269 T CB 0.463 69.265 68.868 -0.110 0.000 0.924 269 T HN 0.270 nan 8.240 nan 0.000 0.456 270 F N 1.005 120.912 119.950 -0.072 0.000 2.378 270 F HA 0.280 4.804 4.527 -0.005 0.000 0.319 270 F C 2.065 177.843 175.800 -0.036 0.000 1.155 270 F CA -0.769 57.202 58.000 -0.049 0.000 1.157 270 F CB 0.497 39.469 39.000 -0.047 0.000 1.252 270 F HN 0.611 nan 8.300 nan 0.000 0.550 271 E N 0.408 120.701 120.200 0.155 0.000 2.136 271 E HA -0.262 4.085 4.350 -0.005 0.000 0.202 271 E C 2.041 178.687 176.600 0.075 0.000 1.019 271 E CA 2.182 58.633 56.400 0.084 0.000 0.819 271 E CB -0.162 29.573 29.700 0.059 0.000 0.739 271 E HN 0.622 nan 8.360 nan 0.000 0.458 272 S N -1.507 114.246 115.700 0.088 0.000 2.603 272 S HA 0.068 4.535 4.470 -0.005 0.000 0.229 272 S C 1.576 176.201 174.600 0.042 0.000 0.972 272 S CA 0.654 58.878 58.200 0.040 0.000 0.935 272 S CB 0.420 63.620 63.200 0.000 0.000 0.769 272 S HN 0.487 nan 8.310 nan 0.000 0.536 273 G N 0.494 109.337 108.800 0.072 0.000 2.279 273 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.223 273 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.223 273 G C 0.153 175.100 174.900 0.079 0.000 1.015 273 G CA 0.030 45.166 45.100 0.061 0.000 0.621 273 G HN 0.672 nan 8.290 nan 0.000 0.506 274 K N 1.930 122.381 120.400 0.085 0.000 2.542 274 K HA 0.428 4.745 4.320 -0.005 0.000 0.276 274 K C 0.888 177.619 176.600 0.219 0.000 0.963 274 K CA 1.325 57.665 56.287 0.088 0.000 0.975 274 K CB 0.284 32.754 32.500 -0.049 0.000 0.901 274 K HN 0.737 nan 8.250 nan 0.000 0.506 275 T N 0.769 115.415 114.554 0.154 0.000 2.901 275 T HA 0.710 5.057 4.350 -0.005 0.000 0.293 275 T C -1.490 173.281 174.700 0.119 0.000 1.084 275 T CA -1.041 61.112 62.100 0.088 0.000 1.008 275 T CB 1.289 70.123 68.868 -0.058 0.000 1.170 275 T HN 0.328 nan 8.240 nan 0.000 0.509 276 L N 1.169 122.404 121.223 0.020 0.000 2.565 276 L HA 0.648 4.986 4.340 -0.005 0.000 0.261 276 L C -2.109 174.749 176.870 -0.020 0.000 0.932 276 L CA -0.286 54.592 54.840 0.064 0.000 0.878 276 L CB 2.366 44.558 42.059 0.221 0.000 1.333 276 L HN 0.812 nan 8.230 nan 0.000 0.409 277 D N 3.183 123.600 120.400 0.029 0.000 2.303 277 D HA 0.703 5.340 4.640 -0.005 0.000 0.236 277 D C -0.722 175.575 176.300 -0.005 0.000 1.068 277 D CA 0.218 54.237 54.000 0.033 0.000 0.830 277 D CB 1.862 42.709 40.800 0.078 0.000 1.109 277 D HN 0.443 nan 8.370 nan 0.000 0.496 278 V N -0.464 119.432 119.914 -0.031 0.000 3.130 278 V HA 0.506 4.623 4.120 -0.005 0.000 0.310 278 V C 0.131 176.179 176.094 -0.076 0.000 1.158 278 V CA -0.805 61.458 62.300 -0.062 0.000 1.029 278 V CB 2.372 34.147 31.823 -0.080 0.000 1.057 278 V HN 0.247 nan 8.190 nan 0.000 0.436 279 D N 0.409 120.746 120.400 -0.105 0.000 2.240 279 D HA 0.157 4.794 4.640 -0.005 0.000 0.206 279 D C 0.406 176.633 176.300 -0.123 0.000 0.963 279 D CA 1.201 55.137 54.000 -0.106 0.000 0.863 279 D CB 1.036 41.766 40.800 -0.116 0.000 0.973 279 D HN 0.357 nan 8.370 nan 0.000 0.501 280 V N 1.066 120.878 119.914 -0.171 0.000 2.789 280 V HA 0.276 4.393 4.120 -0.005 0.000 0.311 280 V C -0.472 175.519 176.094 -0.171 0.000 1.073 280 V CA -0.829 61.361 62.300 -0.183 0.000 0.921 280 V CB 3.130 34.782 31.823 -0.285 0.000 1.009 280 V HN -0.256 nan 8.190 nan 0.000 0.426 281 V N 5.269 125.108 119.914 -0.125 0.000 2.326 281 V HA 0.422 4.539 4.120 -0.005 0.000 0.281 281 V C 0.012 176.042 176.094 -0.106 0.000 1.015 281 V CA -0.276 61.960 62.300 -0.107 0.000 0.823 281 V CB 1.455 33.227 31.823 -0.085 0.000 1.009 281 V HN 0.867 nan 8.190 nan 0.000 0.436 282 M N 6.105 125.639 119.600 -0.110 0.000 2.111 282 M HA 0.423 4.900 4.480 -0.005 0.000 0.351 282 M C -0.446 175.800 176.300 -0.090 0.000 1.214 282 M CA -0.419 54.813 55.300 -0.112 0.000 1.120 282 M CB 0.635 33.171 32.600 -0.107 0.000 1.443 282 M HN 0.478 nan 8.290 nan 0.000 0.429 283 M N 3.806 123.349 119.600 -0.095 0.000 2.292 283 M HA 0.198 4.676 4.480 -0.005 0.000 0.342 283 M C -0.017 176.229 176.300 -0.091 0.000 1.538 283 M CA 0.213 55.468 55.300 -0.074 0.000 1.163 283 M CB 0.169 32.730 32.600 -0.066 0.000 1.823 283 M HN 0.710 nan 8.290 nan 0.000 0.462 284 A N 5.406 128.188 122.820 -0.063 0.000 3.355 284 A HA 0.464 4.781 4.320 -0.005 0.000 0.290 284 A C 0.544 178.112 177.584 -0.026 0.000 0.973 284 A CA -0.501 51.492 52.037 -0.073 0.000 0.933 284 A CB -0.383 18.557 19.000 -0.099 0.000 1.138 284 A HN 0.931 nan 8.150 nan 0.000 0.490 285 I N -2.860 117.711 120.570 0.000 0.000 3.976 285 I HA 0.646 4.813 4.170 -0.005 0.000 0.337 285 I C 0.552 176.703 176.117 0.057 0.000 1.359 285 I CA 0.129 61.458 61.300 0.048 0.000 1.098 285 I CB 0.572 38.608 38.000 0.058 0.000 1.027 285 I HN 0.470 nan 8.210 nan 0.000 0.394 286 G N 1.117 109.938 108.800 0.034 0.000 2.329 286 G HA2 0.232 4.189 3.960 -0.005 0.000 0.308 286 G HA3 0.232 4.189 3.960 -0.005 0.000 0.308 286 G C -1.521 173.410 174.900 0.052 0.000 1.587 286 G CA -1.153 43.981 45.100 0.056 0.000 0.978 286 G HN 0.182 nan 8.290 nan 0.000 0.685 287 R N 0.200 120.748 120.500 0.080 0.000 2.494 287 R HA 0.672 5.009 4.340 -0.005 0.000 0.305 287 R C 0.404 176.775 176.300 0.120 0.000 0.959 287 R CA -0.887 55.272 56.100 0.098 0.000 0.864 287 R CB 1.878 32.247 30.300 0.114 0.000 1.159 287 R HN 0.677 nan 8.270 nan 0.000 0.446 288 I N -0.198 120.457 120.570 0.142 0.000 2.441 288 I HA 0.564 4.731 4.170 -0.005 0.000 0.295 288 I C -2.514 173.696 176.117 0.156 0.000 0.994 288 I CA -3.236 58.146 61.300 0.136 0.000 1.144 288 I CB 1.787 39.862 38.000 0.125 0.000 1.314 288 I HN 0.246 nan 8.210 nan 0.000 0.445 289 P HA 0.081 nan 4.420 nan 0.000 0.266 289 P C -0.730 176.641 177.300 0.119 0.000 1.195 289 P CA -0.144 63.028 63.100 0.120 0.000 0.768 289 P CB 0.430 32.184 31.700 0.090 0.000 0.838 290 R N 2.088 122.661 120.500 0.122 0.000 3.235 290 R HA 0.135 4.472 4.340 -0.005 0.000 0.232 290 R C 0.730 177.060 176.300 0.050 0.000 1.475 290 R CA 0.130 56.285 56.100 0.091 0.000 1.405 290 R CB -0.489 29.877 30.300 0.110 0.000 1.266 290 R HN 0.559 nan 8.270 nan 0.000 0.650 291 T N -2.029 112.549 114.554 0.039 0.000 3.015 291 T HA 0.045 4.393 4.350 -0.005 0.000 0.250 291 T C 1.280 175.984 174.700 0.008 0.000 1.057 291 T CA -0.002 62.114 62.100 0.028 0.000 1.066 291 T CB 0.149 69.035 68.868 0.032 0.000 0.959 291 T HN 0.325 nan 8.240 nan 0.000 0.488 292 N N 2.249 120.944 118.700 -0.008 0.000 2.289 292 N HA -0.096 4.641 4.740 -0.005 0.000 0.184 292 N C 0.731 176.215 175.510 -0.043 0.000 1.016 292 N CA 1.403 54.436 53.050 -0.028 0.000 0.872 292 N CB -0.139 38.322 38.487 -0.042 0.000 0.973 292 N HN 0.541 nan 8.380 nan 0.000 0.433 293 D N 0.409 120.788 120.400 -0.036 0.000 2.350 293 D HA 0.080 4.717 4.640 -0.005 0.000 0.213 293 D C 1.831 178.131 176.300 -0.000 0.000 1.031 293 D CA 0.005 53.984 54.000 -0.035 0.000 0.861 293 D CB 0.320 41.116 40.800 -0.006 0.000 0.926 293 D HN 0.257 nan 8.370 nan 0.000 0.520 294 L N 0.253 121.478 121.223 0.003 0.000 2.341 294 L HA -0.032 4.305 4.340 -0.005 0.000 0.214 294 L C 0.241 177.107 176.870 -0.006 0.000 1.115 294 L CA 0.371 55.215 54.840 0.006 0.000 0.820 294 L CB -0.051 42.015 42.059 0.011 0.000 0.944 294 L HN -0.096 nan 8.230 nan 0.000 0.452 295 Q N 0.030 119.822 119.800 -0.014 0.000 2.460 295 Q HA -0.217 4.120 4.340 -0.005 0.000 0.311 295 Q C 0.933 176.923 176.000 -0.016 0.000 1.396 295 Q CA 0.549 56.340 55.803 -0.019 0.000 0.838 295 Q CB -2.015 26.709 28.738 -0.024 0.000 1.140 295 Q HN 0.515 nan 8.270 nan 0.000 0.415 296 L N -1.527 119.689 121.223 -0.011 0.000 2.291 296 L HA -0.095 4.242 4.340 -0.005 0.000 0.214 296 L C 2.286 179.149 176.870 -0.012 0.000 1.120 296 L CA 1.245 56.079 54.840 -0.010 0.000 0.799 296 L CB -0.390 41.667 42.059 -0.003 0.000 0.925 296 L HN 0.534 nan 8.230 nan 0.000 0.446 297 G N 0.585 109.378 108.800 -0.013 0.000 2.469 297 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.220 297 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.220 297 G C 1.315 176.205 174.900 -0.016 0.000 1.136 297 G CA 0.829 45.920 45.100 -0.013 0.000 0.759 297 G HN 0.381 nan 8.290 nan 0.000 0.562 298 N N 0.182 118.870 118.700 -0.019 0.000 2.348 298 N HA -0.109 4.628 4.740 -0.005 0.000 0.185 298 N C 2.052 177.549 175.510 -0.022 0.000 1.019 298 N CA 1.714 54.752 53.050 -0.021 0.000 0.880 298 N CB -0.003 38.470 38.487 -0.023 0.000 0.965 298 N HN 0.529 nan 8.380 nan 0.000 0.437 299 V N -5.846 114.054 119.914 -0.022 0.000 3.451 299 V HA 0.545 4.662 4.120 -0.005 0.000 0.288 299 V C 0.941 177.021 176.094 -0.023 0.000 1.502 299 V CA 0.275 62.560 62.300 -0.026 0.000 1.026 299 V CB 0.141 31.945 31.823 -0.033 0.000 0.840 299 V HN 0.126 nan 8.190 nan 0.000 0.437 300 G N 1.180 109.970 108.800 -0.018 0.000 2.212 300 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.255 300 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.255 300 G C -0.069 174.824 174.900 -0.012 0.000 1.062 300 G CA 0.084 45.175 45.100 -0.014 0.000 0.815 300 G HN 0.916 nan 8.290 nan 0.000 0.497 301 V N 1.481 121.388 119.914 -0.012 0.000 2.521 301 V HA 0.191 4.308 4.120 -0.005 0.000 0.286 301 V C 1.065 177.161 176.094 0.002 0.000 1.034 301 V CA -0.125 62.171 62.300 -0.007 0.000 1.045 301 V CB 1.070 32.889 31.823 -0.006 0.000 0.974 301 V HN 0.329 nan 8.190 nan 0.000 0.480 302 K N 5.740 126.144 120.400 0.006 0.000 2.298 302 K HA 0.413 4.730 4.320 -0.005 0.000 0.280 302 K C -0.549 176.060 176.600 0.016 0.000 1.032 302 K CA -0.196 56.097 56.287 0.010 0.000 0.958 302 K CB 1.086 33.593 32.500 0.012 0.000 0.978 302 K HN 0.492 nan 8.250 nan 0.000 0.472 303 L N 2.218 123.450 121.223 0.016 0.000 2.307 303 L HA 0.183 4.521 4.340 -0.005 0.000 0.282 303 L C 1.164 178.046 176.870 0.020 0.000 1.051 303 L CA -0.784 54.069 54.840 0.021 0.000 0.804 303 L CB 1.429 43.500 42.059 0.021 0.000 1.197 303 L HN 0.741 nan 8.230 nan 0.000 0.431 304 T N -0.441 114.127 114.554 0.023 0.000 2.855 304 T HA 0.077 4.424 4.350 -0.005 0.000 0.322 304 T C -1.696 173.017 174.700 0.021 0.000 1.088 304 T CA -1.006 61.107 62.100 0.021 0.000 1.104 304 T CB 0.751 69.632 68.868 0.021 0.000 0.996 304 T HN 0.393 nan 8.240 nan 0.000 0.549 305 P HA -0.048 nan 4.420 nan 0.000 0.216 305 P C 1.315 178.628 177.300 0.023 0.000 1.153 305 P CA 1.215 64.326 63.100 0.018 0.000 0.858 305 P CB 0.002 31.712 31.700 0.016 0.000 0.789 306 K N -1.973 118.442 120.400 0.025 0.000 2.280 306 K HA 0.059 4.376 4.320 -0.005 0.000 0.202 306 K C 1.412 178.034 176.600 0.037 0.000 1.047 306 K CA 1.261 57.567 56.287 0.032 0.000 0.942 306 K CB -0.652 31.868 32.500 0.033 0.000 0.739 306 K HN 0.246 nan 8.250 nan 0.000 0.457 307 G N -0.810 108.011 108.800 0.034 0.000 2.168 307 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.197 307 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.197 307 G C 0.297 175.221 174.900 0.041 0.000 0.997 307 G CA -0.420 44.701 45.100 0.036 0.000 0.658 307 G HN 0.520 nan 8.290 nan 0.000 0.513 308 G N -0.592 108.234 108.800 0.043 0.000 2.537 308 G HA2 0.573 4.530 3.960 -0.005 0.000 0.273 308 G HA3 0.573 4.530 3.960 -0.005 0.000 0.273 308 G C 0.460 175.386 174.900 0.043 0.000 1.189 308 G CA 0.017 45.146 45.100 0.048 0.000 0.881 308 G HN 0.910 nan 8.290 nan 0.000 0.535 309 V N 1.610 121.553 119.914 0.049 0.000 2.420 309 V HA -0.024 4.093 4.120 -0.005 0.000 0.274 309 V C 0.977 177.100 176.094 0.048 0.000 1.003 309 V CA 0.363 62.691 62.300 0.047 0.000 1.092 309 V CB 0.275 32.131 31.823 0.055 0.000 1.002 309 V HN 0.808 nan 8.190 nan 0.000 0.473 310 Q N 4.782 124.606 119.800 0.040 0.000 2.300 310 Q HA 0.401 4.738 4.340 -0.005 0.000 0.280 310 Q C -0.647 175.384 176.000 0.053 0.000 1.033 310 Q CA -0.155 55.671 55.803 0.039 0.000 0.903 310 Q CB 1.013 29.769 28.738 0.031 0.000 1.195 310 Q HN 0.750 nan 8.270 nan 0.000 0.386 311 V N 0.770 120.720 119.914 0.061 0.000 3.087 311 V HA 0.458 4.575 4.120 -0.005 0.000 0.306 311 V C -0.810 175.336 176.094 0.088 0.000 1.187 311 V CA -1.203 61.151 62.300 0.089 0.000 0.999 311 V CB 1.780 33.666 31.823 0.106 0.000 1.049 311 V HN 0.943 nan 8.190 nan 0.000 0.431 312 D N 0.984 121.459 120.400 0.125 0.000 2.478 312 D HA 0.197 4.834 4.640 -0.005 0.000 0.269 312 D C 0.925 177.306 176.300 0.134 0.000 1.232 312 D CA -0.159 53.923 54.000 0.136 0.000 1.059 312 D CB 0.477 41.387 40.800 0.183 0.000 1.104 312 D HN 0.778 nan 8.370 nan 0.000 0.566 313 E N -0.915 119.349 120.200 0.107 0.000 2.501 313 E HA -0.134 4.213 4.350 -0.005 0.000 0.203 313 E C 0.572 177.029 176.600 -0.238 0.000 1.072 313 E CA 0.697 57.056 56.400 -0.070 0.000 0.885 313 E CB -0.611 28.984 29.700 -0.175 0.000 0.813 313 E HN 0.425 nan 8.360 nan 0.000 0.556 314 F N 0.034 120.015 119.950 0.053 0.000 2.682 314 F HA 0.225 4.749 4.527 -0.005 0.000 0.308 314 F C 0.613 176.439 175.800 0.044 0.000 1.093 314 F CA -0.197 57.822 58.000 0.032 0.000 1.244 314 F CB 0.920 39.923 39.000 0.006 0.000 1.052 314 F HN -0.205 nan 8.300 nan 0.000 0.573 315 S N 0.192 116.025 115.700 0.222 0.000 3.305 315 S HA -0.155 4.312 4.470 -0.005 0.000 0.279 315 S C 0.159 174.929 174.600 0.283 0.000 1.292 315 S CA 0.015 58.336 58.200 0.201 0.000 0.914 315 S CB -1.263 62.035 63.200 0.163 0.000 1.125 315 S HN 0.370 nan 8.310 nan 0.000 0.668 316 R N 1.861 122.538 120.500 0.295 0.000 2.407 316 R HA 0.537 4.874 4.340 -0.005 0.000 0.303 316 R C 0.809 177.214 176.300 0.174 0.000 0.981 316 R CA -0.081 56.219 56.100 0.333 0.000 0.905 316 R CB 0.972 31.456 30.300 0.307 0.000 1.099 316 R HN 0.440 nan 8.270 nan 0.000 0.459 317 T N -1.871 112.743 114.554 0.101 0.000 2.810 317 T HA 0.042 4.389 4.350 -0.005 0.000 0.277 317 T C 1.091 175.806 174.700 0.025 0.000 0.973 317 T CA -0.677 61.451 62.100 0.046 0.000 0.949 317 T CB 0.583 69.455 68.868 0.007 0.000 1.075 317 T HN 0.753 nan 8.240 nan 0.000 0.537 318 N N -0.760 117.948 118.700 0.014 0.000 2.609 318 N HA 0.034 4.771 4.740 -0.005 0.000 0.190 318 N C -0.173 175.330 175.510 -0.011 0.000 1.157 318 N CA -0.067 52.987 53.050 0.007 0.000 0.918 318 N CB -0.129 38.362 38.487 0.006 0.000 0.978 318 N HN 0.303 nan 8.380 nan 0.000 0.448 319 V N 1.487 121.382 119.914 -0.031 0.000 2.384 319 V HA 0.357 4.474 4.120 -0.005 0.000 0.287 319 V C -2.172 173.869 176.094 -0.089 0.000 1.020 319 V CA -2.193 60.074 62.300 -0.055 0.000 0.850 319 V CB 1.371 33.155 31.823 -0.065 0.000 0.987 319 V HN 0.041 nan 8.190 nan 0.000 0.436 320 P HA 0.112 nan 4.420 nan 0.000 0.267 320 P C 0.527 177.721 177.300 -0.177 0.000 1.200 320 P CA 0.309 63.361 63.100 -0.080 0.000 0.772 320 P CB 0.178 31.855 31.700 -0.039 0.000 0.855 321 N N -0.895 117.643 118.700 -0.269 0.000 2.965 321 N HA -0.151 4.586 4.740 -0.005 0.000 0.232 321 N C -0.619 174.489 175.510 -0.670 0.000 0.913 321 N CA 0.296 53.142 53.050 -0.340 0.000 0.981 321 N CB -0.909 37.471 38.487 -0.179 0.000 1.077 321 N HN 0.411 nan 8.380 nan 0.000 0.589 322 I N 1.346 121.473 120.570 -0.738 0.000 2.406 322 I HA 0.379 4.546 4.170 -0.005 0.000 0.290 322 I C -0.619 175.111 176.117 -0.645 0.000 0.999 322 I CA -0.618 60.342 61.300 -0.568 0.000 1.124 322 I CB 0.896 38.760 38.000 -0.228 0.000 1.289 322 I HN -0.083 nan 8.210 nan 0.000 0.441 323 Y N 4.045 124.397 120.300 0.086 0.000 2.598 323 Y HA 0.839 5.386 4.550 -0.005 0.000 0.340 323 Y C 0.119 176.068 175.900 0.082 0.000 1.038 323 Y CA -1.206 56.946 58.100 0.086 0.000 1.100 323 Y CB 1.820 40.339 38.460 0.098 0.000 1.281 323 Y HN 0.580 nan 8.280 nan 0.000 0.488 324 A N 1.590 124.556 122.820 0.243 0.000 2.486 324 A HA 0.888 5.206 4.320 -0.005 0.000 0.300 324 A C -1.511 176.169 177.584 0.160 0.000 1.048 324 A CA -0.622 51.517 52.037 0.170 0.000 0.696 324 A CB 1.041 20.113 19.000 0.120 0.000 1.278 324 A HN 0.732 nan 8.150 nan 0.000 0.405 325 I N -1.392 119.264 120.570 0.143 0.000 3.095 325 I HA 0.983 5.150 4.170 -0.005 0.000 0.310 325 I C 0.493 176.684 176.117 0.124 0.000 1.196 325 I CA 0.068 61.448 61.300 0.133 0.000 0.985 325 I CB 1.467 39.543 38.000 0.128 0.000 1.250 325 I HN 2.189 nan 8.210 nan 0.000 0.446 326 G N 2.167 111.042 108.800 0.125 0.000 2.632 326 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.224 326 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.224 326 G C 0.041 175.014 174.900 0.122 0.000 1.341 326 G CA 0.423 45.597 45.100 0.123 0.000 0.880 326 G HN 0.836 nan 8.290 nan 0.000 0.566 327 D N -0.296 120.181 120.400 0.128 0.000 2.221 327 D HA -0.076 4.561 4.640 -0.005 0.000 0.204 327 D C 2.279 178.650 176.300 0.119 0.000 0.982 327 D CA 1.069 55.148 54.000 0.130 0.000 0.857 327 D CB -0.080 40.812 40.800 0.152 0.000 0.934 327 D HN 0.472 nan 8.370 nan 0.000 0.475 328 I N 0.952 121.591 120.570 0.115 0.000 2.700 328 I HA -0.217 3.950 4.170 -0.005 0.000 0.261 328 I C 1.657 177.826 176.117 0.087 0.000 1.219 328 I CA 1.317 62.677 61.300 0.101 0.000 1.463 328 I CB -0.029 38.028 38.000 0.095 0.000 1.092 328 I HN 0.073 nan 8.210 nan 0.000 0.452 329 T N -3.520 111.086 114.554 0.087 0.000 3.067 329 T HA -0.037 4.310 4.350 -0.005 0.000 0.257 329 T C 1.058 175.788 174.700 0.050 0.000 1.105 329 T CA 0.493 62.634 62.100 0.068 0.000 1.104 329 T CB -0.044 68.868 68.868 0.072 0.000 0.925 329 T HN 0.390 nan 8.240 nan 0.000 0.498 330 D N 0.523 120.960 120.400 0.062 0.000 2.907 330 D HA -0.139 4.498 4.640 -0.005 0.000 0.226 330 D C 0.633 176.948 176.300 0.024 0.000 1.141 330 D CA 0.425 54.457 54.000 0.054 0.000 0.779 330 D CB -0.910 39.920 40.800 0.050 0.000 1.095 330 D HN 0.458 nan 8.370 nan 0.000 0.430 331 R N -0.460 120.045 120.500 0.008 0.000 0.731 331 R HA 0.507 4.844 4.340 -0.005 0.000 0.058 331 R C 0.581 176.893 176.300 0.020 0.000 0.705 331 R CA 0.067 56.140 56.100 -0.045 0.000 2.145 331 R CB -0.131 30.071 30.300 -0.163 0.000 0.622 331 R HN 0.107 nan 8.270 nan 0.000 0.779 332 L N 2.204 123.464 121.223 0.062 0.000 2.319 332 L HA 0.280 4.617 4.340 -0.005 0.000 0.280 332 L C 0.008 176.942 176.870 0.107 0.000 1.099 332 L CA 0.110 55.005 54.840 0.092 0.000 0.828 332 L CB 0.756 42.891 42.059 0.126 0.000 1.150 332 L HN 0.356 nan 8.230 nan 0.000 0.442 333 M N 6.365 126.029 119.600 0.108 0.000 3.176 333 M HA 0.366 4.843 4.480 -0.005 0.000 0.284 333 M C -0.979 175.391 176.300 0.115 0.000 1.392 333 M CA 0.210 55.590 55.300 0.132 0.000 1.520 333 M CB -0.158 32.545 32.600 0.171 0.000 1.100 333 M HN 0.456 nan 8.290 nan 0.000 0.555 334 L N -0.196 121.084 121.223 0.094 0.000 2.445 334 L HA 0.369 4.706 4.340 -0.005 0.000 0.262 334 L C 1.181 178.095 176.870 0.072 0.000 0.974 334 L CA -0.475 54.403 54.840 0.064 0.000 0.822 334 L CB 2.369 44.445 42.059 0.028 0.000 1.339 334 L HN 0.272 nan 8.230 nan 0.000 0.409 335 T N 1.337 115.933 114.554 0.070 0.000 2.665 335 T HA -0.079 4.268 4.350 -0.005 0.000 0.268 335 T C -1.159 173.571 174.700 0.050 0.000 1.035 335 T CA 1.890 64.031 62.100 0.069 0.000 1.151 335 T CB -0.393 68.515 68.868 0.066 0.000 0.862 335 T HN 0.453 nan 8.240 nan 0.000 0.438 336 P HA 0.086 nan 4.420 nan 0.000 0.225 336 P C 1.425 178.731 177.300 0.011 0.000 1.156 336 P CA 0.406 63.518 63.100 0.020 0.000 0.787 336 P CB -0.070 31.637 31.700 0.013 0.000 0.802 337 V N 0.037 119.963 119.914 0.019 0.000 2.548 337 V HA -0.146 3.971 4.120 -0.005 0.000 0.249 337 V C 2.407 178.522 176.094 0.035 0.000 1.055 337 V CA 2.027 64.332 62.300 0.008 0.000 1.065 337 V CB -1.600 30.255 31.823 0.052 0.000 0.681 337 V HN 0.091 nan 8.190 nan 0.000 0.462 338 A N -0.001 122.857 122.820 0.062 0.000 1.929 338 A HA -0.065 4.252 4.320 -0.005 0.000 0.216 338 A C 2.160 179.779 177.584 0.059 0.000 1.176 338 A CA 1.353 53.436 52.037 0.076 0.000 0.628 338 A CB -0.428 18.627 19.000 0.092 0.000 0.816 338 A HN 0.479 nan 8.150 nan 0.000 0.444 339 I N 0.254 120.850 120.570 0.043 0.000 2.226 339 I HA -0.238 3.929 4.170 -0.005 0.000 0.245 339 I C 2.462 178.595 176.117 0.026 0.000 1.100 339 I CA 1.489 62.808 61.300 0.033 0.000 1.374 339 I CB -0.311 37.699 38.000 0.017 0.000 1.057 339 I HN 0.456 nan 8.210 nan 0.000 0.413 340 N N 0.974 119.679 118.700 0.008 0.000 2.300 340 N HA -0.168 4.569 4.740 -0.005 0.000 0.179 340 N C 1.707 177.209 175.510 -0.014 0.000 1.016 340 N CA 1.173 54.216 53.050 -0.012 0.000 0.876 340 N CB 0.145 38.604 38.487 -0.046 0.000 0.979 340 N HN 0.384 nan 8.380 nan 0.000 0.432 341 E N -0.385 119.814 120.200 -0.002 0.000 2.077 341 E HA -0.072 4.275 4.350 -0.005 0.000 0.193 341 E C 1.814 178.443 176.600 0.048 0.000 0.989 341 E CA 1.192 57.606 56.400 0.024 0.000 0.800 341 E CB -0.285 29.455 29.700 0.066 0.000 0.746 341 E HN 0.479 nan 8.360 nan 0.000 0.452 342 G N 0.565 109.402 108.800 0.062 0.000 2.394 342 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.215 342 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.215 342 G C 1.648 176.596 174.900 0.080 0.000 1.165 342 G CA 0.705 45.852 45.100 0.079 0.000 0.784 342 G HN 0.355 nan 8.290 nan 0.000 0.535 343 A N 1.137 124.002 122.820 0.075 0.000 1.940 343 A HA 0.181 4.499 4.320 -0.005 0.000 0.219 343 A C 2.755 180.386 177.584 0.078 0.000 1.176 343 A CA 2.444 54.535 52.037 0.090 0.000 0.631 343 A CB -0.674 18.370 19.000 0.074 0.000 0.814 343 A HN 0.737 nan 8.150 nan 0.000 0.446 344 A N -0.688 122.160 122.820 0.046 0.000 1.874 344 A HA 0.106 4.423 4.320 -0.005 0.000 0.214 344 A C 2.105 179.705 177.584 0.027 0.000 1.189 344 A CA 1.408 53.465 52.037 0.032 0.000 0.615 344 A CB -0.725 18.276 19.000 0.001 0.000 0.830 344 A HN 0.691 nan 8.150 nan 0.000 0.443 345 L N 0.148 121.380 121.223 0.014 0.000 1.997 345 L HA -0.208 4.129 4.340 -0.005 0.000 0.216 345 L C 2.372 179.194 176.870 -0.081 0.000 1.074 345 L CA 2.344 57.151 54.840 -0.054 0.000 0.763 345 L CB -0.491 41.537 42.059 -0.053 0.000 0.890 345 L HN 0.167 nan 8.230 nan 0.000 0.434 346 V N -0.337 119.599 119.914 0.036 0.000 2.427 346 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 346 V C 2.266 178.347 176.094 -0.021 0.000 1.051 346 V CA 1.867 64.246 62.300 0.132 0.000 1.048 346 V CB -0.784 31.159 31.823 0.200 0.000 0.666 346 V HN 0.506 nan 8.190 nan 0.000 0.456 347 D N 0.094 120.494 120.400 0.000 0.000 2.104 347 D HA -0.147 4.490 4.640 -0.005 0.000 0.194 347 D C 2.287 178.505 176.300 -0.136 0.000 0.994 347 D CA 2.059 56.034 54.000 -0.041 0.000 0.830 347 D CB -0.351 40.481 40.800 0.054 0.000 0.959 347 D HN 0.422 nan 8.370 nan 0.000 0.452 348 T N 0.090 114.580 114.554 -0.107 0.000 2.777 348 T HA -0.059 4.288 4.350 -0.005 0.000 0.266 348 T C 2.143 176.671 174.700 -0.286 0.000 1.040 348 T CA 0.729 62.752 62.100 -0.130 0.000 1.141 348 T CB -0.062 68.777 68.868 -0.049 0.000 0.868 348 T HN -0.008 nan 8.240 nan 0.000 0.444 349 V N -0.522 119.127 119.914 -0.441 0.000 2.949 349 V HA 0.206 4.323 4.120 -0.005 0.000 0.245 349 V C 1.461 176.959 176.094 -0.993 0.000 1.086 349 V CA 0.926 62.767 62.300 -0.765 0.000 1.097 349 V CB -0.278 30.886 31.823 -1.099 0.000 0.762 349 V HN 0.393 nan 8.190 nan 0.000 0.470 350 F N 0.186 119.853 119.950 -0.473 0.000 2.680 350 F HA 0.513 5.038 4.527 -0.004 0.000 0.290 350 F C 1.556 176.883 175.800 -0.789 0.000 1.114 350 F CA 0.156 57.815 58.000 -0.569 0.000 1.333 350 F CB -0.272 38.396 39.000 -0.554 0.000 1.091 350 F HN 0.129 nan 8.300 nan 0.000 0.606 351 G N -0.108 108.244 108.800 -0.747 0.000 2.522 351 G HA2 0.115 4.072 3.960 -0.005 0.000 0.304 351 G HA3 0.115 4.072 3.960 -0.005 0.000 0.304 351 G C 0.446 175.263 174.900 -0.137 0.000 1.210 351 G CA -0.254 44.592 45.100 -0.423 0.000 0.960 351 G HN 0.264 nan 8.290 nan 0.000 0.497 352 N N -1.154 117.544 118.700 -0.003 0.000 2.331 352 N HA -0.088 4.649 4.740 -0.005 0.000 0.180 352 N C 1.101 176.607 175.510 -0.005 0.000 1.019 352 N CA 0.879 53.930 53.050 0.001 0.000 0.881 352 N CB 0.017 38.527 38.487 0.039 0.000 0.972 352 N HN 0.295 nan 8.380 nan 0.000 0.435 353 K N 1.637 122.044 120.400 0.012 0.000 2.296 353 K HA 0.327 4.644 4.320 -0.005 0.000 0.257 353 K C -2.580 174.034 176.600 0.023 0.000 1.088 353 K CA -2.549 53.753 56.287 0.026 0.000 0.980 353 K CB 1.087 33.617 32.500 0.050 0.000 1.430 353 K HN 0.003 nan 8.250 nan 0.000 0.441 354 P HA -0.031 nan 4.420 nan 0.000 0.265 354 P C -0.983 176.405 177.300 0.147 0.000 1.187 354 P CA 0.163 63.308 63.100 0.075 0.000 0.766 354 P CB 0.597 32.332 31.700 0.059 0.000 0.820 355 R N 1.443 122.069 120.500 0.209 0.000 2.604 355 R HA 0.322 4.659 4.340 -0.005 0.000 0.261 355 R C -0.920 175.383 176.300 0.006 0.000 1.080 355 R CA -0.798 55.364 56.100 0.104 0.000 0.917 355 R CB 1.840 32.170 30.300 0.049 0.000 1.252 355 R HN 0.500 nan 8.270 nan 0.000 0.456 356 K N 1.105 121.400 120.400 -0.175 0.000 2.316 356 K HA 0.413 4.730 4.320 -0.005 0.000 0.251 356 K C -0.954 175.520 176.600 -0.210 0.000 0.934 356 K CA -0.806 55.263 56.287 -0.364 0.000 0.802 356 K CB 2.158 34.184 32.500 -0.790 0.000 1.171 356 K HN 0.258 nan 8.250 nan 0.000 0.426 357 T N 2.371 116.812 114.554 -0.189 0.000 2.784 357 T HA -0.051 4.296 4.350 -0.005 0.000 0.291 357 T C -0.433 174.110 174.700 -0.261 0.000 0.942 357 T CA 0.303 62.260 62.100 -0.239 0.000 1.161 357 T CB 0.070 68.733 68.868 -0.342 0.000 0.885 357 T HN 0.519 nan 8.240 nan 0.000 0.534 358 D N 2.246 122.526 120.400 -0.200 0.000 2.363 358 D HA -0.042 4.595 4.640 -0.005 0.000 0.263 358 D C 0.850 177.037 176.300 -0.189 0.000 1.258 358 D CA 0.155 54.078 54.000 -0.129 0.000 0.907 358 D CB 0.358 41.112 40.800 -0.076 0.000 1.107 358 D HN 0.573 nan 8.370 nan 0.000 0.495 359 H N 2.113 121.167 119.070 -0.026 0.000 2.549 359 H HA 0.094 4.647 4.556 -0.004 0.000 0.279 359 H C 0.486 175.807 175.328 -0.011 0.000 1.018 359 H CA 0.139 56.177 56.048 -0.017 0.000 1.175 359 H CB 0.483 30.235 29.762 -0.017 0.000 1.485 359 H HN 0.392 nan 8.280 nan 0.000 0.543 360 T N -1.895 112.706 114.554 0.078 0.000 2.945 360 T HA 0.364 4.711 4.350 -0.005 0.000 0.286 360 T C 0.593 175.309 174.700 0.028 0.000 1.025 360 T CA -0.751 61.381 62.100 0.053 0.000 1.039 360 T CB 2.094 70.993 68.868 0.051 0.000 1.068 360 T HN 0.310 nan 8.240 nan 0.000 0.497 361 R N -0.279 120.236 120.500 0.024 0.000 3.651 361 R HA -0.098 4.239 4.340 -0.005 0.000 0.292 361 R C -0.440 175.862 176.300 0.003 0.000 1.161 361 R CA 0.437 56.544 56.100 0.012 0.000 0.787 361 R CB -2.413 27.896 30.300 0.014 0.000 1.249 361 R HN 0.580 nan 8.270 nan 0.000 0.476 362 V N 1.387 121.304 119.914 0.004 0.000 2.439 362 V HA 0.332 4.449 4.120 -0.005 0.000 0.271 362 V C 1.184 177.276 176.094 -0.004 0.000 1.040 362 V CA 0.267 62.565 62.300 -0.003 0.000 1.002 362 V CB 1.215 33.039 31.823 0.001 0.000 1.000 362 V HN 0.369 nan 8.190 nan 0.000 0.477 363 A N 5.300 128.119 122.820 -0.002 0.000 2.477 363 A HA 0.621 4.938 4.320 -0.005 0.000 0.246 363 A C 0.542 178.126 177.584 0.001 0.000 1.078 363 A CA 0.353 52.391 52.037 0.001 0.000 0.770 363 A CB 0.242 19.247 19.000 0.007 0.000 1.011 363 A HN 1.170 nan 8.150 nan 0.000 0.494 364 S N 0.771 116.473 115.700 0.004 0.000 2.638 364 S HA 0.900 5.367 4.470 -0.005 0.000 0.274 364 S C -0.469 174.132 174.600 0.001 0.000 1.157 364 S CA -0.119 58.080 58.200 -0.002 0.000 0.826 364 S CB 1.547 64.738 63.200 -0.016 0.000 1.139 364 S HN 2.176 nan 8.310 nan 0.000 0.474 365 A N 0.172 122.961 122.820 -0.052 0.000 2.486 365 A HA 0.922 5.239 4.320 -0.005 0.000 0.289 365 A C -1.355 176.110 177.584 -0.198 0.000 1.176 365 A CA -0.900 51.027 52.037 -0.184 0.000 0.757 365 A CB 1.600 20.355 19.000 -0.409 0.000 1.337 365 A HN 1.350 nan 8.150 nan 0.000 0.423 366 V N 0.211 119.925 119.914 -0.333 0.000 2.612 366 V HA 0.332 4.449 4.120 -0.005 0.000 0.301 366 V C -1.356 174.560 176.094 -0.297 0.000 1.059 366 V CA -0.070 62.105 62.300 -0.208 0.000 0.886 366 V CB 1.386 33.036 31.823 -0.288 0.000 1.007 366 V HN 0.750 nan 8.190 nan 0.000 0.426 367 F N 3.335 123.281 119.950 -0.008 0.000 2.871 367 F HA 0.244 4.768 4.527 -0.004 0.000 0.317 367 F C 1.524 177.293 175.800 -0.052 0.000 1.193 367 F CA -0.207 57.774 58.000 -0.032 0.000 1.311 367 F CB 0.237 39.222 39.000 -0.024 0.000 1.380 367 F HN 0.577 nan 8.300 nan 0.000 0.557 368 S N -0.140 115.553 115.700 -0.011 0.000 2.640 368 S HA 0.551 5.019 4.470 -0.005 0.000 0.262 368 S C -0.189 174.390 174.600 -0.034 0.000 1.232 368 S CA -0.591 57.589 58.200 -0.034 0.000 0.988 368 S CB 1.253 64.399 63.200 -0.090 0.000 1.034 368 S HN 0.259 nan 8.310 nan 0.000 0.569 369 I N 1.792 122.340 120.570 -0.037 0.000 2.437 369 I HA 0.359 4.526 4.170 -0.005 0.000 0.279 369 I C -2.468 173.633 176.117 -0.027 0.000 1.028 369 I CA -2.106 59.175 61.300 -0.032 0.000 1.142 369 I CB 1.703 39.688 38.000 -0.025 0.000 1.266 369 I HN 0.468 nan 8.210 nan 0.000 0.461 370 P HA 0.233 nan 4.420 nan 0.000 0.273 370 P C -2.533 174.699 177.300 -0.114 0.000 1.250 370 P CA -0.911 62.145 63.100 -0.074 0.000 0.793 370 P CB 0.055 31.705 31.700 -0.084 0.000 1.011 371 P HA 0.348 nan 4.420 nan 0.000 0.283 371 P C -0.715 176.429 177.300 -0.260 0.000 1.278 371 P CA -0.238 62.729 63.100 -0.223 0.000 0.834 371 P CB 1.015 32.535 31.700 -0.300 0.000 1.150 372 I N -0.273 120.124 120.570 -0.289 0.000 2.498 372 I HA 0.579 4.746 4.170 -0.005 0.000 0.301 372 I C 0.829 176.823 176.117 -0.205 0.000 0.984 372 I CA -0.493 60.664 61.300 -0.238 0.000 1.204 372 I CB 1.677 39.526 38.000 -0.252 0.000 1.362 372 I HN 0.375 nan 8.210 nan 0.000 0.471 373 G N 2.237 110.967 108.800 -0.116 0.000 2.666 373 G HA2 0.579 4.536 3.960 -0.005 0.000 0.303 373 G HA3 0.579 4.536 3.960 -0.005 0.000 0.303 373 G C -1.144 173.771 174.900 0.024 0.000 1.412 373 G CA -0.289 44.774 45.100 -0.062 0.000 0.979 373 G HN 0.499 nan 8.290 nan 0.000 0.507 374 T N -0.358 114.234 114.554 0.064 0.000 2.916 374 T HA 0.583 4.930 4.350 -0.005 0.000 0.305 374 T C -1.467 173.252 174.700 0.032 0.000 1.119 374 T CA -0.488 61.672 62.100 0.100 0.000 1.008 374 T CB 1.601 70.630 68.868 0.268 0.000 1.129 374 T HN 1.095 nan 8.240 nan 0.000 0.480 375 C N 3.228 122.511 119.300 -0.028 0.000 2.752 375 C HA 0.878 5.335 4.460 -0.005 0.000 0.360 375 C C 0.443 175.386 174.990 -0.077 0.000 1.081 375 C CA 1.089 60.084 59.018 -0.038 0.000 1.272 375 C CB -0.047 27.675 27.740 -0.031 0.000 1.754 375 C HN 1.688 nan 8.230 nan 0.000 0.483 376 G N 4.451 113.240 108.800 -0.020 0.000 2.610 376 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.304 376 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.304 376 G C -1.136 173.807 174.900 0.072 0.000 1.309 376 G CA -0.498 44.599 45.100 -0.005 0.000 0.906 376 G HN 1.080 nan 8.290 nan 0.000 0.521 377 L N 1.085 122.355 121.223 0.080 0.000 2.416 377 L HA 0.422 4.759 4.340 -0.005 0.000 0.272 377 L C 1.612 178.621 176.870 0.232 0.000 1.161 377 L CA -0.496 54.414 54.840 0.116 0.000 0.845 377 L CB 0.592 42.709 42.059 0.098 0.000 1.119 377 L HN 0.665 nan 8.230 nan 0.000 0.464 378 I N -0.287 120.348 120.570 0.108 0.000 2.945 378 I HA 0.094 4.261 4.170 -0.005 0.000 0.292 378 I C 1.350 177.465 176.117 -0.002 0.000 1.093 378 I CA -0.574 60.704 61.300 -0.038 0.000 1.336 378 I CB 0.713 38.586 38.000 -0.212 0.000 1.435 378 I HN 0.790 nan 8.210 nan 0.000 0.593 379 E N 2.712 122.897 120.200 -0.025 0.000 2.077 379 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 379 E C 1.401 177.855 176.600 -0.244 0.000 0.989 379 E CA 1.462 57.810 56.400 -0.086 0.000 0.800 379 E CB -0.432 29.283 29.700 0.024 0.000 0.746 379 E HN 0.833 nan 8.360 nan 0.000 0.452 380 E N 1.846 121.947 120.200 -0.164 0.000 2.110 380 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 380 E C 2.396 178.927 176.600 -0.115 0.000 0.988 380 E CA 1.418 57.719 56.400 -0.164 0.000 0.804 380 E CB -0.675 28.995 29.700 -0.050 0.000 0.745 380 E HN 0.300 nan 8.360 nan 0.000 0.458 381 V N 2.432 122.308 119.914 -0.063 0.000 2.270 381 V HA -0.228 3.889 4.120 -0.005 0.000 0.245 381 V C 2.814 178.915 176.094 0.011 0.000 1.043 381 V CA 1.943 64.231 62.300 -0.020 0.000 1.014 381 V CB -1.122 30.701 31.823 0.001 0.000 0.645 381 V HN 0.413 nan 8.190 nan 0.000 0.447 382 A N 0.430 123.264 122.820 0.024 0.000 1.884 382 A HA -0.277 4.040 4.320 -0.005 0.000 0.219 382 A C 2.471 180.132 177.584 0.129 0.000 1.197 382 A CA 2.824 54.935 52.037 0.123 0.000 0.637 382 A CB -1.105 17.922 19.000 0.044 0.000 0.827 382 A HN 0.642 nan 8.150 nan 0.000 0.450 383 A N -0.621 122.149 122.820 -0.083 0.000 1.917 383 A HA -0.241 4.076 4.320 -0.005 0.000 0.219 383 A C 2.127 179.725 177.584 0.024 0.000 1.182 383 A CA 2.064 54.043 52.037 -0.097 0.000 0.633 383 A CB -0.533 18.204 19.000 -0.437 0.000 0.819 383 A HN 0.569 nan 8.150 nan 0.000 0.448 384 K N -0.781 119.619 120.400 -0.001 0.000 2.152 384 K HA -0.167 4.151 4.320 -0.005 0.000 0.206 384 K C 1.558 178.154 176.600 -0.007 0.000 1.048 384 K CA 1.770 58.062 56.287 0.007 0.000 0.933 384 K CB -0.111 32.385 32.500 -0.007 0.000 0.721 384 K HN 0.662 nan 8.250 nan 0.000 0.447 385 E N -1.413 118.778 120.200 -0.014 0.000 2.489 385 E HA 0.103 4.450 4.350 -0.005 0.000 0.204 385 E C -0.652 175.715 176.600 -0.388 0.000 1.006 385 E CA -0.078 56.212 56.400 -0.183 0.000 0.936 385 E CB 0.495 30.061 29.700 -0.224 0.000 1.002 385 E HN 0.008 nan 8.360 nan 0.000 0.488 386 F N 0.180 120.143 119.950 0.023 0.000 2.547 386 F HA 0.228 4.752 4.527 -0.005 0.000 0.316 386 F C 1.168 177.004 175.800 0.059 0.000 1.121 386 F CA -0.866 57.159 58.000 0.042 0.000 0.911 386 F CB 1.792 40.822 39.000 0.050 0.000 1.179 386 F HN -0.206 nan 8.300 nan 0.000 0.443 387 E N 1.944 122.287 120.200 0.237 0.000 2.058 387 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 387 E C -0.037 176.677 176.600 0.189 0.000 0.997 387 E CA 1.353 57.854 56.400 0.167 0.000 0.801 387 E CB 0.309 30.081 29.700 0.121 0.000 0.746 387 E HN 0.448 nan 8.360 nan 0.000 0.450 388 K N 0.245 120.776 120.400 0.218 0.000 2.413 388 K HA 0.366 4.684 4.320 -0.005 0.000 0.257 388 K C -1.682 175.077 176.600 0.266 0.000 0.946 388 K CA -0.488 55.934 56.287 0.225 0.000 0.823 388 K CB 2.514 35.137 32.500 0.205 0.000 1.109 388 K HN -0.145 nan 8.250 nan 0.000 0.427 389 V N 2.543 122.635 119.914 0.297 0.000 2.487 389 V HA 0.578 4.695 4.120 -0.005 0.000 0.298 389 V C -0.483 175.795 176.094 0.306 0.000 1.028 389 V CA -0.922 61.531 62.300 0.256 0.000 0.860 389 V CB 1.617 33.563 31.823 0.203 0.000 0.991 389 V HN 0.887 nan 8.190 nan 0.000 0.427 390 A N 4.677 127.626 122.820 0.214 0.000 2.303 390 A HA 0.878 5.196 4.320 -0.005 0.000 0.317 390 A C -0.682 176.787 177.584 -0.192 0.000 1.149 390 A CA -0.507 51.478 52.037 -0.086 0.000 0.822 390 A CB 1.402 20.347 19.000 -0.092 0.000 1.131 390 A HN 0.677 nan 8.150 nan 0.000 0.493 391 V N 2.143 121.725 119.914 -0.553 0.000 2.540 391 V HA 0.401 4.518 4.120 -0.005 0.000 0.302 391 V C -1.300 174.423 176.094 -0.619 0.000 1.035 391 V CA -0.301 61.709 62.300 -0.483 0.000 0.873 391 V CB 1.189 32.562 31.823 -0.750 0.000 0.992 391 V HN 0.797 nan 8.190 nan 0.000 0.428 392 Y N 4.511 124.637 120.300 -0.290 0.000 2.364 392 Y HA 0.753 5.300 4.550 -0.004 0.000 0.340 392 Y C 0.143 175.971 175.900 -0.119 0.000 0.975 392 Y CA -0.521 57.455 58.100 -0.207 0.000 1.089 392 Y CB 2.039 40.410 38.460 -0.149 0.000 1.192 392 Y HN 0.531 nan 8.280 nan 0.000 0.454 393 M N 2.482 122.120 119.600 0.064 0.000 2.550 393 M HA 0.662 5.139 4.480 -0.005 0.000 0.292 393 M C -1.404 174.979 176.300 0.138 0.000 1.221 393 M CA -0.454 54.906 55.300 0.100 0.000 0.873 393 M CB 2.302 34.959 32.600 0.096 0.000 1.727 393 M HN 0.588 nan 8.290 nan 0.000 0.459 394 S N 1.132 116.945 115.700 0.189 0.000 2.562 394 S HA 0.588 5.055 4.470 -0.005 0.000 0.274 394 S C -1.639 173.153 174.600 0.321 0.000 1.160 394 S CA -0.429 57.925 58.200 0.258 0.000 0.933 394 S CB 1.731 65.114 63.200 0.304 0.000 1.100 394 S HN 0.698 nan 8.310 nan 0.000 0.468 395 S N 4.463 120.357 115.700 0.324 0.000 2.564 395 S HA 0.385 4.852 4.470 -0.005 0.000 0.141 395 S C -0.629 174.128 174.600 0.262 0.000 1.474 395 S CA -0.763 57.583 58.200 0.243 0.000 1.236 395 S CB -0.737 62.533 63.200 0.116 0.000 1.481 395 S HN 0.764 nan 8.310 nan 0.000 0.397 396 F N 1.347 121.366 119.950 0.115 0.000 2.563 396 F HA 0.469 4.993 4.527 -0.005 0.000 0.363 396 F C 0.657 176.530 175.800 0.121 0.000 1.123 396 F CA -0.730 57.328 58.000 0.096 0.000 1.307 396 F CB -0.975 38.069 39.000 0.074 0.000 1.115 396 F HN 0.139 nan 8.300 nan 0.000 0.592 397 T N 5.658 120.260 114.554 0.081 0.000 2.784 397 T HA 0.185 4.532 4.350 -0.005 0.000 0.291 397 T C -2.047 172.725 174.700 0.119 0.000 0.942 397 T CA -0.541 61.575 62.100 0.027 0.000 1.161 397 T CB 0.019 68.921 68.868 0.056 0.000 0.885 397 T HN 0.442 nan 8.240 nan 0.000 0.534 398 P HA 0.099 nan 4.420 nan 0.000 0.272 398 P C 0.981 178.406 177.300 0.209 0.000 1.254 398 P CA -0.644 62.601 63.100 0.242 0.000 0.795 398 P CB 0.511 32.296 31.700 0.143 0.000 1.022 399 L N 1.609 122.941 121.223 0.182 0.000 2.023 399 L HA -0.097 4.240 4.340 -0.005 0.000 0.205 399 L C 2.343 179.270 176.870 0.096 0.000 1.073 399 L CA 1.925 56.837 54.840 0.120 0.000 0.745 399 L CB -1.656 40.458 42.059 0.092 0.000 0.900 399 L HN 0.437 nan 8.230 nan 0.000 0.435 400 M N -1.785 117.856 119.600 0.067 0.000 2.192 400 M HA -0.256 4.221 4.480 -0.005 0.000 0.259 400 M C 1.724 178.088 176.300 0.106 0.000 1.071 400 M CA 2.078 57.452 55.300 0.123 0.000 1.082 400 M CB -1.041 31.546 32.600 -0.021 0.000 1.373 400 M HN 0.215 nan 8.290 nan 0.000 0.408 401 H N 0.344 119.490 119.070 0.126 0.000 2.551 401 H HA 0.161 4.714 4.556 -0.005 0.000 0.266 401 H C 1.363 176.701 175.328 0.016 0.000 0.977 401 H CA 0.629 56.708 56.048 0.052 0.000 1.163 401 H CB -0.293 29.448 29.762 -0.035 0.000 1.381 401 H HN 0.552 nan 8.280 nan 0.000 0.581 402 N N 0.689 119.466 118.700 0.128 0.000 2.135 402 N HA -0.064 4.674 4.740 -0.005 0.000 0.186 402 N C 2.031 177.548 175.510 0.011 0.000 1.027 402 N CA 0.563 53.651 53.050 0.063 0.000 0.849 402 N CB -0.073 38.448 38.487 0.056 0.000 1.002 402 N HN 0.290 nan 8.380 nan 0.000 0.425 403 I N 0.695 121.243 120.570 -0.038 0.000 2.315 403 I HA -0.198 3.969 4.170 -0.005 0.000 0.248 403 I C 2.270 178.280 176.117 -0.179 0.000 1.117 403 I CA 0.911 62.088 61.300 -0.205 0.000 1.404 403 I CB -0.196 37.517 38.000 -0.478 0.000 1.071 403 I HN 0.133 nan 8.210 nan 0.000 0.419 404 S N -0.107 115.628 115.700 0.059 0.000 2.453 404 S HA 0.064 4.531 4.470 -0.005 0.000 0.231 404 S C 1.781 176.482 174.600 0.168 0.000 1.005 404 S CA 0.971 59.335 58.200 0.274 0.000 0.949 404 S CB 0.108 63.599 63.200 0.485 0.000 0.774 404 S HN 0.621 nan 8.310 nan 0.000 0.510 405 G N 0.491 109.350 108.800 0.098 0.000 2.376 405 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.208 405 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.208 405 G C 0.437 175.354 174.900 0.030 0.000 1.032 405 G CA -0.003 45.136 45.100 0.065 0.000 0.641 405 G HN 0.878 nan 8.290 nan 0.000 0.503 406 S N 2.439 118.120 115.700 -0.032 0.000 4.027 406 S HA 0.255 4.722 4.470 -0.005 0.000 0.188 406 S C 1.446 175.777 174.600 -0.448 0.000 1.230 406 S CA 0.792 58.759 58.200 -0.389 0.000 0.920 406 S CB 0.315 63.132 63.200 -0.639 0.000 1.577 406 S HN 0.710 nan 8.310 nan 0.000 0.445 407 K N 0.945 121.240 120.400 -0.175 0.000 2.362 407 K HA -0.163 4.154 4.320 -0.005 0.000 0.200 407 K C 1.469 178.008 176.600 -0.101 0.000 1.046 407 K CA 1.185 57.422 56.287 -0.083 0.000 0.952 407 K CB -0.509 32.001 32.500 0.016 0.000 0.753 407 K HN 0.827 nan 8.250 nan 0.000 0.466 408 Y N 0.953 121.231 120.300 -0.037 0.000 2.571 408 Y HA 0.095 4.642 4.550 -0.005 0.000 0.294 408 Y C 0.397 176.242 175.900 -0.091 0.000 1.141 408 Y CA -0.078 57.991 58.100 -0.053 0.000 1.308 408 Y CB -0.226 38.203 38.460 -0.052 0.000 1.002 408 Y HN -0.231 nan 8.280 nan 0.000 0.551 409 K N 3.139 123.224 120.400 -0.526 0.000 2.155 409 K HA 0.074 4.391 4.320 -0.005 0.000 0.240 409 K C -0.202 176.277 176.600 -0.202 0.000 1.193 409 K CA -0.164 55.866 56.287 -0.428 0.000 1.104 409 K CB 0.152 32.118 32.500 -0.891 0.000 1.558 409 K HN 0.164 nan 8.250 nan 0.000 0.313 410 K N 1.267 121.608 120.400 -0.098 0.000 2.319 410 K HA 0.059 4.376 4.320 -0.005 0.000 0.265 410 K C -0.150 176.382 176.600 -0.112 0.000 1.000 410 K CA -0.083 56.150 56.287 -0.090 0.000 0.943 410 K CB 0.482 32.948 32.500 -0.058 0.000 0.950 410 K HN 0.275 nan 8.250 nan 0.000 0.485 411 F N 2.224 121.964 119.950 -0.349 0.000 2.332 411 F HA 0.162 4.685 4.527 -0.005 0.000 0.368 411 F C -0.357 175.276 175.800 -0.279 0.000 1.110 411 F CA -0.847 56.935 58.000 -0.363 0.000 1.087 411 F CB 0.826 39.468 39.000 -0.596 0.000 1.235 411 F HN 0.050 nan 8.300 nan 0.000 0.470 412 V N 5.477 125.258 119.914 -0.222 0.000 2.546 412 V HA 0.673 4.790 4.120 -0.005 0.000 0.284 412 V C 0.113 176.214 176.094 0.013 0.000 1.050 412 V CA -0.503 61.775 62.300 -0.038 0.000 0.981 412 V CB 1.054 32.837 31.823 -0.067 0.000 0.990 412 V HN 0.838 nan 8.190 nan 0.000 0.474 413 A N 5.210 128.175 122.820 0.240 0.000 2.343 413 A HA 0.824 5.141 4.320 -0.005 0.000 0.308 413 A C -0.540 177.139 177.584 0.158 0.000 1.092 413 A CA -0.800 51.384 52.037 0.245 0.000 0.751 413 A CB 1.151 20.394 19.000 0.405 0.000 1.203 413 A HN 0.800 nan 8.150 nan 0.000 0.452 414 K N 2.094 122.559 120.400 0.108 0.000 2.471 414 K HA 0.613 4.931 4.320 -0.005 0.000 0.252 414 K C -1.478 175.117 176.600 -0.008 0.000 0.938 414 K CA -0.180 56.163 56.287 0.093 0.000 0.796 414 K CB 2.224 34.823 32.500 0.165 0.000 1.161 414 K HN 0.670 nan 8.250 nan 0.000 0.425 415 I N 3.057 123.609 120.570 -0.030 0.000 2.362 415 I HA 0.321 4.488 4.170 -0.005 0.000 0.289 415 I C -0.557 175.556 176.117 -0.007 0.000 0.994 415 I CA -1.233 59.981 61.300 -0.144 0.000 1.158 415 I CB 1.778 39.580 38.000 -0.330 0.000 1.315 415 I HN 0.152 nan 8.210 nan 0.000 0.451 416 V N 4.873 124.762 119.914 -0.042 0.000 2.398 416 V HA 0.556 4.674 4.120 -0.005 0.000 0.286 416 V C 0.233 176.313 176.094 -0.025 0.000 1.026 416 V CA -0.345 61.964 62.300 0.015 0.000 0.868 416 V CB 1.811 33.664 31.823 0.050 0.000 0.982 416 V HN 0.892 nan 8.190 nan 0.000 0.443 417 T N 0.506 115.073 114.554 0.023 0.000 2.907 417 T HA 0.428 4.775 4.350 -0.005 0.000 0.292 417 T C -0.426 174.240 174.700 -0.057 0.000 1.043 417 T CA -0.859 61.241 62.100 0.000 0.000 1.003 417 T CB 1.725 70.681 68.868 0.147 0.000 1.084 417 T HN 0.447 nan 8.240 nan 0.000 0.483 418 N N 0.701 119.286 118.700 -0.192 0.000 2.402 418 N HA 0.060 4.797 4.740 -0.005 0.000 0.259 418 N C 0.634 176.143 175.510 -0.001 0.000 1.167 418 N CA -0.088 52.811 53.050 -0.252 0.000 0.949 418 N CB 0.248 38.446 38.487 -0.483 0.000 1.212 418 N HN 0.882 nan 8.380 nan 0.000 0.493 419 H N 2.022 121.112 119.070 0.033 0.000 2.560 419 H HA 0.080 4.633 4.556 -0.005 0.000 0.283 419 H C 1.196 176.566 175.328 0.070 0.000 1.028 419 H CA 1.353 57.462 56.048 0.102 0.000 1.221 419 H CB 0.467 30.342 29.762 0.189 0.000 1.363 419 H HN 0.462 nan 8.280 nan 0.000 0.594 420 S N -0.540 115.148 115.700 -0.020 0.000 2.436 420 S HA -0.065 4.402 4.470 -0.005 0.000 0.228 420 S C 0.908 175.466 174.600 -0.070 0.000 1.014 420 S CA 1.126 59.297 58.200 -0.048 0.000 0.950 420 S CB 0.152 63.381 63.200 0.048 0.000 0.784 420 S HN 0.843 nan 8.310 nan 0.000 0.504 421 D N -2.021 118.347 120.400 -0.054 0.000 2.516 421 D HA 0.229 4.866 4.640 -0.005 0.000 0.241 421 D C 0.937 177.217 176.300 -0.033 0.000 1.246 421 D CA 0.661 54.636 54.000 -0.041 0.000 0.808 421 D CB -0.430 40.367 40.800 -0.007 0.000 1.147 421 D HN 0.262 nan 8.370 nan 0.000 0.527 422 G N 0.471 109.252 108.800 -0.031 0.000 2.136 422 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.242 422 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.242 422 G C 0.318 175.220 174.900 0.003 0.000 0.989 422 G CA 0.318 45.427 45.100 0.015 0.000 0.682 422 G HN 0.417 nan 8.290 nan 0.000 0.522 423 T N 0.703 115.238 114.554 -0.032 0.000 2.902 423 T HA 0.369 4.716 4.350 -0.005 0.000 0.301 423 T C 0.843 175.506 174.700 -0.061 0.000 1.012 423 T CA 0.092 62.169 62.100 -0.038 0.000 1.151 423 T CB 1.935 70.767 68.868 -0.060 0.000 0.946 423 T HN 0.438 nan 8.240 nan 0.000 0.542 424 V N 5.907 125.806 119.914 -0.025 0.000 2.408 424 V HA 0.129 4.246 4.120 -0.005 0.000 0.267 424 V C 1.159 177.206 176.094 -0.077 0.000 1.047 424 V CA 0.011 62.272 62.300 -0.064 0.000 0.937 424 V CB 0.624 32.416 31.823 -0.052 0.000 0.999 424 V HN 0.809 nan 8.190 nan 0.000 0.472 425 L N 4.268 125.424 121.223 -0.112 0.000 2.477 425 L HA 0.472 4.809 4.340 -0.005 0.000 0.220 425 L C 1.058 177.888 176.870 -0.068 0.000 1.106 425 L CA 0.678 55.464 54.840 -0.089 0.000 0.851 425 L CB 0.069 42.050 42.059 -0.131 0.000 0.994 425 L HN 0.778 nan 8.230 nan 0.000 0.462 426 G N -0.608 108.114 108.800 -0.130 0.000 2.733 426 G HA2 0.531 4.488 3.960 -0.005 0.000 0.297 426 G HA3 0.531 4.488 3.960 -0.005 0.000 0.297 426 G C -1.879 172.748 174.900 -0.454 0.000 1.452 426 G CA -0.350 44.606 45.100 -0.241 0.000 0.940 426 G HN -0.285 nan 8.290 nan 0.000 0.547 427 V N 2.557 122.085 119.914 -0.643 0.000 2.709 427 V HA 0.693 4.810 4.120 -0.005 0.000 0.308 427 V C -1.107 174.557 176.094 -0.718 0.000 1.062 427 V CA -0.970 60.992 62.300 -0.563 0.000 0.901 427 V CB 2.113 33.755 31.823 -0.302 0.000 1.003 427 V HN 0.831 nan 8.190 nan 0.000 0.425 428 H N 4.919 123.978 119.070 -0.018 0.000 2.934 428 H HA 0.675 5.228 4.556 -0.005 0.000 0.340 428 H C -1.251 174.065 175.328 -0.020 0.000 1.008 428 H CA -0.482 55.567 56.048 0.001 0.000 1.317 428 H CB 2.066 31.840 29.762 0.020 0.000 1.670 428 H HN 0.442 nan 8.280 nan 0.000 0.516 429 L N 3.296 124.542 121.223 0.038 0.000 2.401 429 L HA 0.494 4.831 4.340 -0.005 0.000 0.266 429 L C -0.912 175.797 176.870 -0.269 0.000 0.991 429 L CA -0.993 53.773 54.840 -0.123 0.000 0.818 429 L CB 2.930 44.941 42.059 -0.079 0.000 1.321 429 L HN 0.307 nan 8.230 nan 0.000 0.413 430 L N 1.914 122.824 121.223 -0.522 0.000 2.438 430 L HA 1.033 5.370 4.340 -0.005 0.000 0.270 430 L C -0.369 176.004 176.870 -0.828 0.000 0.972 430 L CA 0.349 54.885 54.840 -0.507 0.000 0.831 430 L CB 1.956 43.827 42.059 -0.313 0.000 1.273 430 L HN 0.720 nan 8.230 nan 0.000 0.405 431 G N 2.381 110.857 108.800 -0.541 0.000 2.359 431 G HA2 0.089 4.046 3.960 -0.005 0.000 0.314 431 G HA3 0.089 4.046 3.960 -0.005 0.000 0.314 431 G C -1.875 173.003 174.900 -0.036 0.000 1.364 431 G CA -0.937 43.961 45.100 -0.336 0.000 0.978 431 G HN 0.604 nan 8.290 nan 0.000 0.615 432 D N 0.393 120.887 120.400 0.156 0.000 2.487 432 D HA 0.429 5.067 4.640 -0.005 0.000 0.243 432 D C 1.488 177.901 176.300 0.188 0.000 1.154 432 D CA 2.126 56.216 54.000 0.150 0.000 0.876 432 D CB 0.928 41.834 40.800 0.176 0.000 1.161 432 D HN 1.880 nan 8.370 nan 0.000 0.478 433 G N 2.072 110.940 108.800 0.113 0.000 2.199 433 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.254 433 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.254 433 G C 1.278 176.240 174.900 0.103 0.000 0.982 433 G CA 0.849 46.016 45.100 0.112 0.000 0.632 433 G HN 0.713 nan 8.290 nan 0.000 0.529 434 A N 1.533 124.397 122.820 0.074 0.000 1.881 434 A HA -0.004 4.313 4.320 -0.005 0.000 0.219 434 A C 0.619 178.189 177.584 -0.024 0.000 1.215 434 A CA 2.859 54.901 52.037 0.010 0.000 0.648 434 A CB -1.414 17.495 19.000 -0.152 0.000 0.832 434 A HN 0.480 nan 8.150 nan 0.000 0.455 435 P HA -0.135 nan 4.420 nan 0.000 0.216 435 P C 1.213 178.514 177.300 0.001 0.000 1.150 435 P CA 1.317 64.346 63.100 -0.118 0.000 0.837 435 P CB -0.059 31.465 31.700 -0.292 0.000 0.786 436 E N -0.908 119.317 120.200 0.042 0.000 2.208 436 E HA -0.050 4.297 4.350 -0.005 0.000 0.193 436 E C 2.059 178.694 176.600 0.058 0.000 0.988 436 E CA 0.801 57.239 56.400 0.062 0.000 0.828 436 E CB -0.487 29.255 29.700 0.070 0.000 0.763 436 E HN 0.360 nan 8.360 nan 0.000 0.478 437 I N 0.351 120.962 120.570 0.068 0.000 2.406 437 I HA -0.175 3.992 4.170 -0.005 0.000 0.249 437 I C 2.256 178.419 176.117 0.076 0.000 1.122 437 I CA 0.279 61.630 61.300 0.084 0.000 1.431 437 I CB -0.002 38.077 38.000 0.132 0.000 1.087 437 I HN 0.003 nan 8.210 nan 0.000 0.424 438 I N 0.896 121.500 120.570 0.057 0.000 2.567 438 I HA -0.272 3.895 4.170 -0.005 0.000 0.257 438 I C 2.371 178.513 176.117 0.042 0.000 1.184 438 I CA 1.322 62.649 61.300 0.045 0.000 1.451 438 I CB -0.333 37.678 38.000 0.018 0.000 1.089 438 I HN 0.211 nan 8.210 nan 0.000 0.441 439 Q N 1.000 120.824 119.800 0.040 0.000 2.002 439 Q HA -0.182 4.156 4.340 -0.005 0.000 0.204 439 Q C 2.254 178.274 176.000 0.033 0.000 0.988 439 Q CA 2.607 58.430 55.803 0.033 0.000 0.843 439 Q CB -0.587 28.170 28.738 0.032 0.000 0.908 439 Q HN 0.524 nan 8.270 nan 0.000 0.420 440 A N -0.603 122.239 122.820 0.037 0.000 2.019 440 A HA -0.091 4.226 4.320 -0.005 0.000 0.219 440 A C 2.265 179.877 177.584 0.048 0.000 1.164 440 A CA 1.367 53.422 52.037 0.029 0.000 0.644 440 A CB -0.707 18.304 19.000 0.017 0.000 0.805 440 A HN 0.289 nan 8.150 nan 0.000 0.449 441 V N 0.060 120.027 119.914 0.089 0.000 2.392 441 V HA -0.251 3.866 4.120 -0.005 0.000 0.249 441 V C 2.786 178.934 176.094 0.091 0.000 1.059 441 V CA 1.900 64.289 62.300 0.147 0.000 1.051 441 V CB -1.488 30.421 31.823 0.142 0.000 0.658 441 V HN 0.620 nan 8.190 nan 0.000 0.455 442 G N 0.216 109.045 108.800 0.049 0.000 2.514 442 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.217 442 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.217 442 G C 1.650 176.565 174.900 0.025 0.000 1.198 442 G CA 1.497 46.614 45.100 0.028 0.000 0.780 442 G HN 0.410 nan 8.290 nan 0.000 0.565 443 V N 0.718 120.643 119.914 0.019 0.000 2.287 443 V HA -0.267 3.850 4.120 -0.005 0.000 0.248 443 V C 3.101 179.199 176.094 0.007 0.000 1.053 443 V CA 1.842 64.146 62.300 0.007 0.000 1.027 443 V CB -1.171 30.650 31.823 -0.003 0.000 0.646 443 V HN 0.535 nan 8.190 nan 0.000 0.447 444 C N -0.325 118.985 119.300 0.016 0.000 2.398 444 C HA -0.188 4.269 4.460 -0.005 0.000 0.276 444 C C 2.634 177.657 174.990 0.055 0.000 1.222 444 C CA 0.925 59.953 59.018 0.016 0.000 1.746 444 C CB -1.271 26.500 27.740 0.052 0.000 2.039 444 C HN 0.480 nan 8.230 nan 0.000 0.470 445 L N 0.526 121.792 121.223 0.072 0.000 2.005 445 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 445 L C 2.640 179.529 176.870 0.031 0.000 1.072 445 L CA 1.641 56.513 54.840 0.055 0.000 0.744 445 L CB -1.004 41.078 42.059 0.038 0.000 0.895 445 L HN 0.257 nan 8.230 nan 0.000 0.433 446 R N -0.741 119.772 120.500 0.021 0.000 2.261 446 R HA -0.137 4.200 4.340 -0.005 0.000 0.236 446 R C 1.700 178.006 176.300 0.010 0.000 1.141 446 R CA 0.916 57.023 56.100 0.012 0.000 1.001 446 R CB -0.325 29.978 30.300 0.005 0.000 0.866 446 R HN 0.320 nan 8.270 nan 0.000 0.468 447 L N 0.419 121.647 121.223 0.009 0.000 2.628 447 L HA 0.090 4.427 4.340 -0.005 0.000 0.229 447 L C -0.022 176.852 176.870 0.007 0.000 1.137 447 L CA -0.061 54.779 54.840 0.001 0.000 0.909 447 L CB 0.148 42.197 42.059 -0.015 0.000 1.137 447 L HN 0.182 nan 8.230 nan 0.000 0.470 448 N N -0.089 118.623 118.700 0.020 0.000 2.741 448 N HA -0.175 4.562 4.740 -0.005 0.000 0.250 448 N C 0.440 175.968 175.510 0.030 0.000 1.115 448 N CA 0.888 53.953 53.050 0.026 0.000 0.724 448 N CB -1.141 37.359 38.487 0.022 0.000 1.090 448 N HN 0.367 nan 8.380 nan 0.000 0.558 449 A N 0.471 123.315 122.820 0.040 0.000 2.598 449 A HA 0.015 4.333 4.320 -0.005 0.000 0.239 449 A C 0.798 178.442 177.584 0.100 0.000 1.032 449 A CA 0.753 52.825 52.037 0.058 0.000 0.760 449 A CB 0.304 19.354 19.000 0.083 0.000 0.946 449 A HN 0.245 nan 8.150 nan 0.000 0.512 450 K N 1.831 122.279 120.400 0.080 0.000 2.098 450 K HA 0.321 4.638 4.320 -0.005 0.000 0.258 450 K C 1.014 177.700 176.600 0.142 0.000 0.973 450 K CA -0.712 55.623 56.287 0.080 0.000 0.898 450 K CB 1.398 33.923 32.500 0.043 0.000 1.057 450 K HN 0.604 nan 8.250 nan 0.000 0.447 451 I N 2.090 122.704 120.570 0.074 0.000 2.315 451 I HA -0.355 3.812 4.170 -0.005 0.000 0.251 451 I C 2.176 178.347 176.117 0.091 0.000 1.125 451 I CA 1.921 63.229 61.300 0.013 0.000 1.392 451 I CB -0.140 37.708 38.000 -0.252 0.000 1.065 451 I HN 0.775 nan 8.210 nan 0.000 0.424 452 S N -0.394 115.355 115.700 0.082 0.000 2.382 452 S HA -0.206 4.261 4.470 -0.005 0.000 0.228 452 S C 1.800 176.451 174.600 0.086 0.000 1.027 452 S CA 1.355 59.616 58.200 0.102 0.000 0.991 452 S CB -0.738 62.507 63.200 0.074 0.000 0.823 452 S HN 0.519 nan 8.310 nan 0.000 0.469 453 D N 0.675 121.103 120.400 0.047 0.000 2.178 453 D HA -0.003 4.634 4.640 -0.005 0.000 0.202 453 D C 1.496 177.727 176.300 -0.115 0.000 0.974 453 D CA 0.917 54.889 54.000 -0.046 0.000 0.841 453 D CB -0.364 40.381 40.800 -0.092 0.000 0.953 453 D HN 0.447 nan 8.370 nan 0.000 0.478 454 F N 0.234 120.171 119.950 -0.022 0.000 2.060 454 F HA -0.189 4.335 4.527 -0.005 0.000 0.295 454 F C 2.425 178.237 175.800 0.021 0.000 1.120 454 F CA 0.913 58.900 58.000 -0.021 0.000 1.205 454 F CB -0.668 38.295 39.000 -0.061 0.000 0.986 454 F HN -0.078 nan 8.300 nan 0.000 0.470 455 Y N 1.233 121.585 120.300 0.085 0.000 2.224 455 Y HA -0.229 4.318 4.550 -0.005 0.000 0.289 455 Y C 2.200 178.103 175.900 0.006 0.000 1.146 455 Y CA 1.534 59.654 58.100 0.032 0.000 1.182 455 Y CB -0.763 37.705 38.460 0.014 0.000 0.983 455 Y HN -0.015 nan 8.280 nan 0.000 0.524 456 N N -0.513 118.169 118.700 -0.029 0.000 2.381 456 N HA -0.077 4.660 4.740 -0.005 0.000 0.182 456 N C 0.266 175.688 175.510 -0.147 0.000 1.025 456 N CA 1.049 54.028 53.050 -0.119 0.000 0.888 456 N CB -0.476 37.991 38.487 -0.033 0.000 0.965 456 N HN 0.191 nan 8.380 nan 0.000 0.438 457 T N 1.387 115.863 114.554 -0.130 0.000 2.919 457 T HA 0.240 4.587 4.350 -0.005 0.000 0.302 457 T C 0.752 175.375 174.700 -0.129 0.000 1.031 457 T CA -0.181 61.842 62.100 -0.128 0.000 1.127 457 T CB 0.939 69.719 68.868 -0.147 0.000 0.952 457 T HN -0.026 nan 8.240 nan 0.000 0.540 458 I N 2.631 123.136 120.570 -0.108 0.000 2.371 458 I HA 0.284 4.451 4.170 -0.005 0.000 0.290 458 I C 1.461 177.539 176.117 -0.066 0.000 1.028 458 I CA -0.420 60.820 61.300 -0.101 0.000 1.345 458 I CB 0.638 38.585 38.000 -0.088 0.000 1.407 458 I HN 0.697 nan 8.210 nan 0.000 0.501 459 G N 5.686 114.451 108.800 -0.059 0.000 2.349 459 G HA2 0.140 4.098 3.960 -0.005 0.000 0.232 459 G HA3 0.140 4.098 3.960 -0.005 0.000 0.232 459 G C -0.194 174.710 174.900 0.007 0.000 1.240 459 G CA -0.385 44.706 45.100 -0.015 0.000 0.870 459 G HN 0.414 nan 8.290 nan 0.000 0.528 460 V N 3.495 123.424 119.914 0.025 0.000 2.350 460 V HA 0.259 4.376 4.120 -0.005 0.000 0.276 460 V C -0.042 176.096 176.094 0.072 0.000 1.028 460 V CA -0.532 61.789 62.300 0.034 0.000 0.860 460 V CB 0.947 32.777 31.823 0.011 0.000 0.990 460 V HN 0.861 nan 8.190 nan 0.000 0.453 461 H N 6.342 125.393 119.070 -0.031 0.000 2.495 461 H HA 0.745 5.298 4.556 -0.005 0.000 0.348 461 H C -2.486 172.828 175.328 -0.024 0.000 1.113 461 H CA -1.669 54.359 56.048 -0.033 0.000 1.195 461 H CB 2.091 31.831 29.762 -0.037 0.000 1.521 461 H HN 0.527 nan 8.280 nan 0.000 0.509 462 P HA 0.288 nan 4.420 nan 0.000 0.305 462 P C -1.138 176.005 177.300 -0.263 0.000 1.387 462 P CA -0.718 61.977 63.100 -0.675 0.000 0.903 462 P CB 1.662 32.822 31.700 -0.901 0.000 0.979 463 T N -1.753 112.708 114.554 -0.155 0.000 2.858 463 T HA 0.426 4.773 4.350 -0.005 0.000 0.285 463 T C 0.867 175.512 174.700 -0.092 0.000 1.052 463 T CA -0.456 61.588 62.100 -0.093 0.000 1.009 463 T CB 1.041 69.880 68.868 -0.048 0.000 1.241 463 T HN -0.007 nan 8.240 nan 0.000 0.542 464 S N -0.146 115.472 115.700 -0.137 0.000 2.406 464 S HA 0.171 4.638 4.470 -0.005 0.000 0.224 464 S C 2.426 176.875 174.600 -0.252 0.000 1.030 464 S CA 0.625 58.623 58.200 -0.336 0.000 0.958 464 S CB -0.785 61.952 63.200 -0.772 0.000 0.811 464 S HN 0.876 nan 8.310 nan 0.000 0.489 465 A N 2.439 125.209 122.820 -0.083 0.000 1.978 465 A HA -0.201 4.116 4.320 -0.005 0.000 0.220 465 A C 1.976 179.588 177.584 0.046 0.000 1.170 465 A CA 1.726 53.781 52.037 0.030 0.000 0.636 465 A CB -0.708 18.328 19.000 0.060 0.000 0.810 465 A HN 0.752 nan 8.150 nan 0.000 0.448 466 E N -0.171 120.042 120.200 0.020 0.000 2.267 466 E HA -0.278 4.070 4.350 -0.005 0.000 0.197 466 E C 1.558 178.186 176.600 0.046 0.000 0.998 466 E CA 1.437 57.860 56.400 0.037 0.000 0.830 466 E CB -0.300 29.426 29.700 0.044 0.000 0.751 466 E HN 0.550 nan 8.360 nan 0.000 0.491 467 E N 1.105 121.325 120.200 0.034 0.000 2.267 467 E HA -0.098 4.249 4.350 -0.005 0.000 0.197 467 E C 1.814 178.481 176.600 0.110 0.000 0.998 467 E CA 0.796 57.231 56.400 0.058 0.000 0.830 467 E CB -0.165 29.611 29.700 0.126 0.000 0.751 467 E HN 0.439 nan 8.360 nan 0.000 0.491 468 L N -0.974 120.325 121.223 0.127 0.000 2.418 468 L HA -0.020 4.317 4.340 -0.005 0.000 0.218 468 L C 1.050 178.047 176.870 0.211 0.000 1.125 468 L CA 0.254 55.179 54.840 0.141 0.000 0.835 468 L CB 0.211 42.376 42.059 0.176 0.000 0.953 468 L HN 0.246 nan 8.230 nan 0.000 0.454 469 C N -1.728 117.683 119.300 0.185 0.000 3.000 469 C HA 0.209 4.667 4.460 -0.005 0.000 0.286 469 C C 2.077 177.184 174.990 0.195 0.000 1.343 469 C CA -0.234 58.894 59.018 0.182 0.000 1.742 469 C CB -0.397 27.389 27.740 0.076 0.000 2.200 469 C HN 0.323 nan 8.230 nan 0.000 0.621 470 S N 0.129 115.967 115.700 0.230 0.000 2.520 470 S HA 0.271 4.738 4.470 -0.005 0.000 0.219 470 S C 0.520 175.302 174.600 0.305 0.000 1.028 470 S CA 0.006 58.386 58.200 0.300 0.000 0.921 470 S CB 0.046 63.324 63.200 0.130 0.000 0.844 470 S HN 0.537 nan 8.310 nan 0.000 0.495 471 M N 1.982 121.690 119.600 0.179 0.000 2.146 471 M HA 0.320 4.797 4.480 -0.005 0.000 0.352 471 M C 1.202 177.449 176.300 -0.088 0.000 1.343 471 M CA 0.105 55.451 55.300 0.077 0.000 1.115 471 M CB 0.855 33.517 32.600 0.104 0.000 1.657 471 M HN 0.097 nan 8.290 nan 0.000 0.471 472 R N 1.172 121.573 120.500 -0.165 0.000 2.561 472 R HA 0.192 4.529 4.340 -0.005 0.000 0.213 472 R C -0.431 175.898 176.300 0.048 0.000 0.885 472 R CA 0.402 56.254 56.100 -0.414 0.000 1.002 472 R CB 0.905 30.508 30.300 -1.163 0.000 1.432 472 R HN 0.602 nan 8.270 nan 0.000 0.651 473 T N 4.025 118.604 114.554 0.041 0.000 2.767 473 T HA 0.427 4.774 4.350 -0.005 0.000 0.284 473 T C -2.688 171.837 174.700 -0.292 0.000 0.973 473 T CA -1.420 60.652 62.100 -0.047 0.000 0.996 473 T CB 1.912 70.740 68.868 -0.066 0.000 0.927 473 T HN 0.074 nan 8.240 nan 0.000 0.456 474 P HA 0.188 nan 4.420 nan 0.000 0.266 474 P C 0.379 177.260 177.300 -0.697 0.000 1.195 474 P CA -0.062 62.331 63.100 -1.178 0.000 0.768 474 P CB 0.541 31.428 31.700 -1.354 0.000 0.838 475 S N 1.168 116.488 115.700 -0.633 0.000 2.470 475 S HA 0.082 4.549 4.470 -0.005 0.000 0.225 475 S C 0.130 174.628 174.600 -0.171 0.000 1.006 475 S CA 0.657 58.683 58.200 -0.291 0.000 0.934 475 S CB -0.630 62.498 63.200 -0.121 0.000 0.778 475 S HN 0.697 nan 8.310 nan 0.000 0.517 476 Y N -2.988 116.994 120.300 -0.529 0.000 2.972 476 Y HA 0.586 5.133 4.550 -0.005 0.000 0.387 476 Y C -1.695 173.799 175.900 -0.677 0.000 1.212 476 Y CA -2.081 55.743 58.100 -0.460 0.000 1.147 476 Y CB 0.344 38.650 38.460 -0.257 0.000 1.561 476 Y HN -0.108 nan 8.280 nan 0.000 0.454 477 Y N -0.863 119.440 120.300 0.004 0.000 2.805 477 Y HA 0.739 5.286 4.550 -0.005 0.000 0.323 477 Y C -1.503 174.339 175.900 -0.097 0.000 1.279 477 Y CA -1.670 56.398 58.100 -0.052 0.000 1.103 477 Y CB 2.045 40.443 38.460 -0.104 0.000 1.324 477 Y HN 0.593 nan 8.280 nan 0.000 0.498 478 Y N 0.311 120.774 120.300 0.273 0.000 2.332 478 Y HA 0.557 5.104 4.550 -0.005 0.000 0.325 478 Y C -0.643 175.344 175.900 0.145 0.000 1.054 478 Y CA -0.886 57.324 58.100 0.184 0.000 1.119 478 Y CB 1.978 40.535 38.460 0.162 0.000 1.168 478 Y HN 0.381 nan 8.280 nan 0.000 0.439 479 V N 3.156 123.198 119.914 0.213 0.000 2.994 479 V HA 0.516 4.633 4.120 -0.005 0.000 0.318 479 V C -0.270 175.907 176.094 0.138 0.000 1.085 479 V CA -1.339 61.049 62.300 0.148 0.000 0.998 479 V CB 1.781 33.644 31.823 0.066 0.000 1.063 479 V HN 0.654 nan 8.190 nan 0.000 0.447 480 K N 3.292 123.757 120.400 0.109 0.000 2.302 480 K HA -0.034 4.283 4.320 -0.005 0.000 0.243 480 K C 1.093 177.762 176.600 0.115 0.000 1.286 480 K CA 1.414 57.762 56.287 0.102 0.000 1.265 480 K CB -1.014 31.527 32.500 0.068 0.000 0.722 480 K HN 1.559 nan 8.250 nan 0.000 0.532 481 G N 2.651 111.539 108.800 0.146 0.000 2.412 481 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.252 481 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.252 481 G C -0.117 174.935 174.900 0.253 0.000 1.038 481 G CA 0.570 45.766 45.100 0.159 0.000 0.628 481 G HN 0.583 nan 8.290 nan 0.000 0.531 482 E N 0.777 121.109 120.200 0.221 0.000 2.151 482 E HA 0.454 4.801 4.350 -0.005 0.000 0.275 482 E C 0.054 176.708 176.600 0.089 0.000 0.936 482 E CA -0.722 55.776 56.400 0.164 0.000 0.777 482 E CB 1.541 31.288 29.700 0.079 0.000 1.108 482 E HN 0.282 nan 8.360 nan 0.000 0.401 483 K N 3.486 123.846 120.400 -0.067 0.000 2.436 483 K HA 0.136 4.453 4.320 -0.005 0.000 0.275 483 K C -0.230 176.255 176.600 -0.192 0.000 0.999 483 K CA 0.724 56.755 56.287 -0.428 0.000 0.980 483 K CB 0.513 32.708 32.500 -0.508 0.000 0.919 483 K HN 0.489 nan 8.250 nan 0.000 0.484 484 M N 1.224 120.734 119.600 -0.151 0.000 3.321 484 M HA 0.177 4.654 4.480 -0.005 0.000 0.314 484 M C 0.121 176.421 176.300 -0.001 0.000 1.413 484 M CA -0.547 54.727 55.300 -0.044 0.000 0.768 484 M CB 1.562 34.170 32.600 0.013 0.000 1.997 484 M HN 0.723 nan 8.290 nan 0.000 0.433 485 E N -0.222 120.020 120.200 0.069 0.000 2.614 485 E HA 0.178 4.525 4.350 -0.005 0.000 0.192 485 E C -0.749 175.954 176.600 0.173 0.000 0.930 485 E CA 0.139 56.611 56.400 0.120 0.000 1.346 485 E CB 1.619 31.338 29.700 0.032 0.000 1.252 485 E HN 0.369 nan 8.360 nan 0.000 0.647 486 K N 0.000 120.481 120.400 0.136 0.000 2.780 486 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 486 K CA 0.000 56.338 56.287 0.085 0.000 0.838 486 K CB 0.000 32.523 32.500 0.039 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543