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 2wpc_1_C DATA FIRST_RESID -2 DATA SEQUENCE GSHMSKAFDL VVIGAGSGGL EAGWNAATLY GKRVAVVDVQ TSHGPPFYAA DATA SEQUENCE LGGTcVNVGc VPKKLMVTGA QYMDHLRESA GFGWEFDGSS VKANWKKLIA DATA SEQUENCE AKNEAVLDIN KSYEGMFNDT EGLDFFLGWG SLESKNVVVV RETADPKSAV DATA SEQUENCE KERLQADHIL LATGSWPQMP AIPGIEHCIS SNEAFYLPEP PRRVLTVGGG DATA SEQUENCE FISVEFAGIF NAYKPPGGKV TLCYRNNLIL RGFDETIREE VTKQLTANGI DATA SEQUENCE EIMTNENPAK VSLNTDGSKH VTFESGKTLD VDVVMMAIGR IPRTNDLQLG DATA SEQUENCE NVGVKLTPKG GVQVDEFSRT NVPNIYAIGD ITDRLMLTPV AINEGAALVD DATA SEQUENCE TVFGNKPRKT DHTRVASAVF SIPPIGTCGL IEEVAAKEFE KVAVYMSSFT DATA SEQUENCE PLMHNISGSK YKKFVAKIVT NHSDGTVLGV HLLGDGAPEI IQAVGVCLRL DATA SEQUENCE NAKISDFYNT IGVHPTSAEE LCSMRTPSYY YVKGEKMEKL PD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -2 G C 0.000 174.749 174.900 -0.252 0.000 0.946 -2 G CA 0.000 45.035 45.100 -0.107 0.000 0.502 -1 S N -1.583 114.006 115.700 -0.185 0.000 2.560 -1 S HA 0.229 4.701 4.470 0.002 0.000 0.284 -1 S C 0.836 175.294 174.600 -0.237 0.000 1.327 -1 S CA 0.176 58.248 58.200 -0.213 0.000 1.055 -1 S CB 0.175 63.313 63.200 -0.103 0.000 0.868 -1 S HN 0.593 nan 8.310 nan 0.000 0.506 0 H N 2.945 122.058 119.070 0.071 0.000 2.586 0 H HA 0.303 4.860 4.556 0.002 0.000 0.273 0 H C 1.186 176.579 175.328 0.108 0.000 0.997 0 H CA 0.090 56.201 56.048 0.104 0.000 1.177 0 H CB 0.260 30.070 29.762 0.079 0.000 1.471 0 H HN 0.462 nan 8.280 nan 0.000 0.538 1 M N -0.342 119.330 119.600 0.119 0.000 2.691 1 M HA 0.122 4.604 4.480 0.002 0.000 0.261 1 M C 0.845 177.168 176.300 0.039 0.000 1.227 1 M CA 0.400 55.749 55.300 0.082 0.000 1.197 1 M CB 0.926 33.552 32.600 0.044 0.000 1.294 1 M HN -0.028 nan 8.290 nan 0.000 0.508 2 S N 1.612 117.298 115.700 -0.023 0.000 2.423 2 S HA 0.083 4.554 4.470 0.002 0.000 0.302 2 S C 0.601 175.080 174.600 -0.201 0.000 1.143 2 S CA -0.325 57.803 58.200 -0.120 0.000 1.080 2 S CB -0.055 63.034 63.200 -0.185 0.000 1.081 2 S HN 0.131 nan 8.310 nan 0.000 0.522 3 K N 3.080 123.430 120.400 -0.084 0.000 2.668 3 K HA 0.165 4.487 4.320 0.002 0.000 0.204 3 K C 0.381 176.926 176.600 -0.093 0.000 1.016 3 K CA 0.084 56.380 56.287 0.015 0.000 1.131 3 K CB -0.637 31.885 32.500 0.036 0.000 0.891 3 K HN 0.537 nan 8.250 nan 0.000 0.499 4 A N 0.825 123.403 122.820 -0.404 0.000 2.318 4 A HA 0.753 5.074 4.320 0.002 0.000 0.324 4 A C -1.001 176.207 177.584 -0.627 0.000 1.170 4 A CA -0.559 51.298 52.037 -0.301 0.000 0.810 4 A CB 0.574 19.483 19.000 -0.152 0.000 1.198 4 A HN 0.125 nan 8.150 nan 0.000 0.484 5 F N 0.583 120.565 119.950 0.053 0.000 2.578 5 F HA 0.311 4.840 4.527 0.002 0.000 0.311 5 F C 0.810 176.667 175.800 0.096 0.000 1.094 5 F CA -0.729 57.316 58.000 0.075 0.000 0.923 5 F CB 2.086 41.146 39.000 0.101 0.000 1.230 5 F HN 0.678 nan 8.300 nan 0.000 0.450 6 D N 0.915 121.478 120.400 0.273 0.000 2.123 6 D HA -0.116 4.525 4.640 0.002 0.000 0.196 6 D C 0.186 176.755 176.300 0.448 0.000 0.992 6 D CA 1.798 55.970 54.000 0.288 0.000 0.833 6 D CB 0.342 41.188 40.800 0.077 0.000 0.954 6 D HN 0.146 nan 8.370 nan 0.000 0.455 7 L N 0.644 122.083 121.223 0.360 0.000 2.438 7 L HA 0.311 4.653 4.340 0.002 0.000 0.270 7 L C -1.247 175.755 176.870 0.220 0.000 0.972 7 L CA -0.690 54.366 54.840 0.359 0.000 0.831 7 L CB 2.358 44.616 42.059 0.332 0.000 1.273 7 L HN -0.351 nan 8.230 nan 0.000 0.405 8 V N 5.629 125.655 119.914 0.187 0.000 2.398 8 V HA 0.540 4.661 4.120 0.002 0.000 0.286 8 V C -0.378 175.776 176.094 0.099 0.000 1.026 8 V CA -0.679 61.658 62.300 0.061 0.000 0.868 8 V CB 1.827 33.656 31.823 0.009 0.000 0.982 8 V HN 0.516 nan 8.190 nan 0.000 0.443 9 V N 6.582 126.541 119.914 0.074 0.000 2.370 9 V HA 0.450 4.572 4.120 0.002 0.000 0.279 9 V C -0.033 176.098 176.094 0.060 0.000 1.029 9 V CA -0.357 62.004 62.300 0.101 0.000 0.870 9 V CB 1.455 33.360 31.823 0.137 0.000 0.984 9 V HN 0.679 nan 8.190 nan 0.000 0.451 10 I N 4.784 125.389 120.570 0.058 0.000 2.287 10 I HA 0.691 4.862 4.170 0.002 0.000 0.290 10 I C 0.734 176.872 176.117 0.035 0.000 1.069 10 I CA 0.021 61.333 61.300 0.020 0.000 1.237 10 I CB 0.968 38.973 38.000 0.008 0.000 1.418 10 I HN 0.857 nan 8.210 nan 0.000 0.481 11 G N 4.438 113.257 108.800 0.033 0.000 3.084 11 G HA2 0.163 4.125 3.960 0.002 0.000 0.543 11 G HA3 0.163 4.125 3.960 0.002 0.000 0.543 11 G C -0.305 174.668 174.900 0.122 0.000 1.239 11 G CA -0.465 44.671 45.100 0.060 0.000 1.190 11 G HN 0.796 nan 8.290 nan 0.000 0.549 12 A N 1.476 124.393 122.820 0.163 0.000 3.117 12 A HA 0.721 5.042 4.320 0.002 0.000 0.255 12 A C 1.365 179.075 177.584 0.210 0.000 1.583 12 A CA 1.147 53.335 52.037 0.251 0.000 1.234 12 A CB -0.347 18.878 19.000 0.375 0.000 1.076 12 A HN 1.862 nan 8.150 nan 0.000 0.653 13 G N -0.861 108.038 108.800 0.164 0.000 2.736 13 G HA2 0.400 4.362 3.960 0.002 0.000 0.229 13 G HA3 0.400 4.362 3.960 0.002 0.000 0.229 13 G C 1.048 176.022 174.900 0.124 0.000 1.380 13 G CA 0.467 45.657 45.100 0.149 0.000 1.040 13 G HN 0.264 nan 8.290 nan 0.000 0.568 14 S N -0.243 115.526 115.700 0.115 0.000 2.351 14 S HA -0.117 4.354 4.470 0.002 0.000 0.220 14 S C 2.480 177.125 174.600 0.076 0.000 1.035 14 S CA 1.767 60.021 58.200 0.089 0.000 1.031 14 S CB -0.808 62.446 63.200 0.090 0.000 0.928 14 S HN 0.778 nan 8.310 nan 0.000 0.433 15 G N 1.138 109.992 108.800 0.090 0.000 2.414 15 G HA2 -0.006 3.955 3.960 0.002 0.000 0.215 15 G HA3 -0.006 3.955 3.960 0.002 0.000 0.215 15 G C 1.495 176.453 174.900 0.097 0.000 1.188 15 G CA 0.931 46.084 45.100 0.088 0.000 0.783 15 G HN 0.567 nan 8.290 nan 0.000 0.537 16 G N 1.072 109.938 108.800 0.111 0.000 2.529 16 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 16 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 16 G C 1.818 176.800 174.900 0.136 0.000 1.177 16 G CA 0.981 46.159 45.100 0.130 0.000 0.773 16 G HN 0.414 nan 8.290 nan 0.000 0.573 17 L N -0.010 121.281 121.223 0.115 0.000 2.093 17 L HA -0.002 4.339 4.340 0.002 0.000 0.208 17 L C 2.757 179.664 176.870 0.060 0.000 1.085 17 L CA 1.292 56.175 54.840 0.072 0.000 0.755 17 L CB -0.341 41.692 42.059 -0.042 0.000 0.904 17 L HN 0.259 nan 8.230 nan 0.000 0.435 18 E N 0.803 121.032 120.200 0.049 0.000 2.077 18 E HA -0.205 4.147 4.350 0.002 0.000 0.193 18 E C 2.138 178.822 176.600 0.140 0.000 0.989 18 E CA 1.606 58.047 56.400 0.068 0.000 0.800 18 E CB -0.070 29.657 29.700 0.045 0.000 0.746 18 E HN 0.361 nan 8.360 nan 0.000 0.452 19 A N 0.007 122.904 122.820 0.129 0.000 1.898 19 A HA 0.016 4.338 4.320 0.002 0.000 0.216 19 A C 2.436 180.116 177.584 0.160 0.000 1.181 19 A CA 1.682 53.805 52.037 0.144 0.000 0.620 19 A CB -1.200 17.877 19.000 0.128 0.000 0.819 19 A HN 0.409 nan 8.150 nan 0.000 0.442 20 G N -1.391 107.501 108.800 0.153 0.000 2.414 20 G HA2 -0.258 3.704 3.960 0.002 0.000 0.215 20 G HA3 -0.258 3.704 3.960 0.002 0.000 0.215 20 G C 1.527 176.485 174.900 0.097 0.000 1.188 20 G CA 0.893 46.072 45.100 0.132 0.000 0.783 20 G HN 0.645 nan 8.290 nan 0.000 0.537 21 W N 1.951 123.199 121.300 -0.087 0.000 2.358 21 W HA -0.114 4.548 4.660 0.003 0.000 0.303 21 W C 1.863 178.336 176.519 -0.076 0.000 1.208 21 W CA 1.523 58.788 57.345 -0.132 0.000 1.274 21 W CB -0.276 29.075 29.460 -0.181 0.000 1.138 21 W HN 0.171 nan 8.180 nan 0.000 0.515 22 N N 0.852 119.645 118.700 0.156 0.000 2.171 22 N HA -0.109 4.633 4.740 0.002 0.000 0.184 22 N C 2.009 177.548 175.510 0.048 0.000 1.021 22 N CA 2.307 55.400 53.050 0.072 0.000 0.854 22 N CB -1.171 37.427 38.487 0.185 0.000 0.994 22 N HN 0.147 nan 8.380 nan 0.000 0.426 23 A N 0.991 123.875 122.820 0.108 0.000 1.865 23 A HA -0.065 4.256 4.320 0.002 0.000 0.217 23 A C 2.312 179.829 177.584 -0.111 0.000 1.191 23 A CA 2.269 54.332 52.037 0.044 0.000 0.623 23 A CB -1.074 17.891 19.000 -0.059 0.000 0.826 23 A HN 0.323 nan 8.150 nan 0.000 0.444 24 A N -0.993 121.726 122.820 -0.168 0.000 1.930 24 A HA -0.019 4.303 4.320 0.002 0.000 0.217 24 A C 2.336 179.728 177.584 -0.320 0.000 1.175 24 A CA 2.417 54.319 52.037 -0.226 0.000 0.627 24 A CB -0.922 17.947 19.000 -0.219 0.000 0.815 24 A HN 0.807 nan 8.150 nan 0.000 0.443 25 T N -3.672 110.601 114.554 -0.467 0.000 3.015 25 T HA 0.294 4.646 4.350 0.002 0.000 0.250 25 T C 1.529 175.997 174.700 -0.386 0.000 1.057 25 T CA 0.503 62.285 62.100 -0.530 0.000 1.066 25 T CB -0.096 68.222 68.868 -0.917 0.000 0.959 25 T HN 0.223 nan 8.240 nan 0.000 0.488 26 L N -1.419 119.570 121.223 -0.390 0.000 2.463 26 L HA 0.351 4.692 4.340 0.002 0.000 0.219 26 L C 1.010 177.490 176.870 -0.650 0.000 1.088 26 L CA 0.643 55.154 54.840 -0.547 0.000 0.849 26 L CB 0.082 41.716 42.059 -0.708 0.000 1.012 26 L HN 0.244 nan 8.230 nan 0.000 0.468 27 Y N -0.808 119.420 120.300 -0.120 0.000 2.610 27 Y HA 0.334 4.885 4.550 0.002 0.000 0.254 27 Y C 1.635 177.454 175.900 -0.135 0.000 1.110 27 Y CA -0.047 57.995 58.100 -0.098 0.000 1.238 27 Y CB 0.495 38.914 38.460 -0.069 0.000 1.322 27 Y HN 0.126 nan 8.280 nan 0.000 0.547 28 G N 0.738 109.506 108.800 -0.055 0.000 2.180 28 G HA2 -0.297 3.664 3.960 0.002 0.000 0.263 28 G HA3 -0.297 3.664 3.960 0.002 0.000 0.263 28 G C 0.487 175.328 174.900 -0.097 0.000 0.989 28 G CA 0.285 45.334 45.100 -0.084 0.000 0.692 28 G HN 0.086 nan 8.290 nan 0.000 0.526 29 K N -0.308 119.999 120.400 -0.155 0.000 2.187 29 K HA 0.350 4.671 4.320 0.002 0.000 0.247 29 K C 0.700 177.229 176.600 -0.119 0.000 1.019 29 K CA -0.534 55.619 56.287 -0.224 0.000 0.893 29 K CB 0.578 32.716 32.500 -0.603 0.000 1.025 29 K HN 0.345 nan 8.250 nan 0.000 0.500 30 R N 0.670 121.149 120.500 -0.037 0.000 2.255 30 R HA 0.303 4.645 4.340 0.002 0.000 0.326 30 R C -1.126 175.350 176.300 0.293 0.000 0.986 30 R CA -0.386 55.781 56.100 0.112 0.000 0.847 30 R CB 0.700 31.049 30.300 0.081 0.000 1.111 30 R HN 0.237 nan 8.270 nan 0.000 0.452 31 V N 3.496 123.585 119.914 0.292 0.000 2.540 31 V HA 0.657 4.779 4.120 0.002 0.000 0.302 31 V C -0.386 175.728 176.094 0.034 0.000 1.035 31 V CA -0.926 61.481 62.300 0.179 0.000 0.873 31 V CB 1.702 33.579 31.823 0.090 0.000 0.992 31 V HN 0.917 nan 8.190 nan 0.000 0.428 32 A N 4.403 127.030 122.820 -0.320 0.000 2.317 32 A HA 0.899 5.220 4.320 0.002 0.000 0.327 32 A C -0.830 176.722 177.584 -0.053 0.000 1.178 32 A CA -0.556 51.237 52.037 -0.406 0.000 0.817 32 A CB 1.507 19.899 19.000 -1.013 0.000 1.189 32 A HN 0.727 nan 8.150 nan 0.000 0.489 33 V N 3.044 122.997 119.914 0.064 0.000 2.483 33 V HA 0.431 4.552 4.120 0.002 0.000 0.297 33 V C -0.469 175.576 176.094 -0.081 0.000 1.027 33 V CA -0.540 61.821 62.300 0.101 0.000 0.855 33 V CB 1.594 33.631 31.823 0.357 0.000 0.995 33 V HN 0.669 nan 8.190 nan 0.000 0.424 34 V N 3.704 123.560 119.914 -0.096 0.000 2.435 34 V HA 0.627 4.748 4.120 0.002 0.000 0.290 34 V C -0.419 175.545 176.094 -0.217 0.000 1.030 34 V CA -0.309 61.843 62.300 -0.247 0.000 0.881 34 V CB 1.695 33.416 31.823 -0.169 0.000 0.983 34 V HN 0.897 nan 8.190 nan 0.000 0.445 35 D N 1.657 121.853 120.400 -0.340 0.000 2.570 35 D HA 0.361 5.002 4.640 0.002 0.000 0.244 35 D C 0.448 176.600 176.300 -0.247 0.000 1.178 35 D CA -0.355 53.558 54.000 -0.146 0.000 0.881 35 D CB 3.013 43.941 40.800 0.214 0.000 1.453 35 D HN 0.391 nan 8.370 nan 0.000 0.447 36 V N -0.718 118.977 119.914 -0.364 0.000 3.541 36 V HA 0.311 4.433 4.120 0.002 0.000 0.267 36 V C 0.386 176.457 176.094 -0.038 0.000 1.213 36 V CA 0.755 62.740 62.300 -0.526 0.000 1.149 36 V CB -0.057 31.008 31.823 -1.263 0.000 0.822 36 V HN 0.440 nan 8.190 nan 0.000 0.462 37 Q N -0.303 119.551 119.800 0.090 0.000 2.438 37 Q HA 0.333 4.675 4.340 0.002 0.000 0.272 37 Q C 0.215 176.298 176.000 0.138 0.000 0.994 37 Q CA 0.429 56.323 55.803 0.153 0.000 0.887 37 Q CB 2.180 31.028 28.738 0.183 0.000 1.432 37 Q HN 0.432 nan 8.270 nan 0.000 0.392 38 T N -2.032 112.566 114.554 0.073 0.000 3.086 38 T HA 0.335 4.686 4.350 0.002 0.000 0.250 38 T C 0.347 175.015 174.700 -0.053 0.000 1.074 38 T CA 0.025 62.102 62.100 -0.038 0.000 0.988 38 T CB 0.404 69.239 68.868 -0.056 0.000 0.988 38 T HN 0.178 nan 8.240 nan 0.000 0.530 39 S N 1.048 116.737 115.700 -0.019 0.000 2.535 39 S HA 0.432 4.903 4.470 0.002 0.000 0.272 39 S C -0.895 173.685 174.600 -0.033 0.000 1.149 39 S CA -1.002 57.173 58.200 -0.041 0.000 0.888 39 S CB 0.963 64.101 63.200 -0.104 0.000 1.110 39 S HN 0.768 nan 8.310 nan 0.000 0.463 40 H N 1.523 120.592 119.070 -0.003 0.000 2.929 40 H HA 0.574 5.131 4.556 0.002 0.000 0.358 40 H C 0.671 175.987 175.328 -0.020 0.000 1.111 40 H CA 0.884 56.954 56.048 0.036 0.000 1.409 40 H CB 0.090 29.897 29.762 0.074 0.000 1.373 40 H HN 1.132 nan 8.280 nan 0.000 0.610 41 G N 1.298 110.123 108.800 0.041 0.000 2.434 41 G HA2 -0.088 3.873 3.960 0.002 0.000 0.671 41 G HA3 -0.088 3.873 3.960 0.002 0.000 0.671 41 G C -2.989 171.440 174.900 -0.786 0.000 1.280 41 G CA -0.841 43.983 45.100 -0.461 0.000 0.975 41 G HN 0.790 nan 8.290 nan 0.000 0.510 42 P HA 0.175 nan 4.420 nan 0.000 0.265 42 P C -1.588 175.315 177.300 -0.662 0.000 1.187 42 P CA -0.493 61.986 63.100 -1.034 0.000 0.766 42 P CB 0.472 31.796 31.700 -0.626 0.000 0.820 43 P HA 0.094 nan 4.420 nan 0.000 0.239 43 P C 0.509 177.533 177.300 -0.461 0.000 1.188 43 P CA 0.959 63.647 63.100 -0.686 0.000 0.794 43 P CB 0.210 31.416 31.700 -0.823 0.000 0.937 44 F N -2.348 117.557 119.950 -0.074 0.000 2.731 44 F HA 0.220 4.749 4.527 0.002 0.000 0.298 44 F C 1.296 177.339 175.800 0.405 0.000 1.106 44 F CA -0.678 57.466 58.000 0.240 0.000 1.329 44 F CB -0.615 38.501 39.000 0.194 0.000 1.100 44 F HN -0.245 nan 8.300 nan 0.000 0.592 45 Y N -1.276 119.220 120.300 0.327 0.000 2.765 45 Y HA -0.386 4.166 4.550 0.003 0.000 0.475 45 Y C 1.591 177.657 175.900 0.276 0.000 1.140 45 Y CA 0.105 58.374 58.100 0.282 0.000 2.801 45 Y CB -2.012 36.635 38.460 0.311 0.000 1.100 45 Y HN -0.020 nan 8.280 nan 0.000 0.598 46 A N 2.048 125.165 122.820 0.495 0.000 2.466 46 A HA 0.630 4.951 4.320 0.002 0.000 0.238 46 A C 0.547 178.281 177.584 0.250 0.000 1.074 46 A CA 0.829 53.064 52.037 0.330 0.000 0.774 46 A CB 0.085 19.289 19.000 0.341 0.000 1.015 46 A HN 1.466 nan 8.150 nan 0.000 0.498 47 A N 0.483 123.413 122.820 0.183 0.000 2.594 47 A HA 0.589 4.910 4.320 0.002 0.000 0.307 47 A C -0.502 177.166 177.584 0.139 0.000 1.203 47 A CA -0.515 51.608 52.037 0.143 0.000 0.644 47 A CB -0.188 18.883 19.000 0.118 0.000 1.349 47 A HN 2.083 nan 8.150 nan 0.000 0.510 48 L N 0.996 122.287 121.223 0.113 0.000 2.776 48 L HA 0.331 4.673 4.340 0.002 0.000 0.283 48 L C 1.212 178.193 176.870 0.185 0.000 1.194 48 L CA 2.799 57.696 54.840 0.095 0.000 0.947 48 L CB -0.576 41.396 42.059 -0.145 0.000 1.255 48 L HN 2.205 nan 8.230 nan 0.000 0.481 49 G N 1.806 110.780 108.800 0.290 0.000 2.352 49 G HA2 0.205 4.166 3.960 0.002 0.000 0.204 49 G HA3 0.205 4.166 3.960 0.002 0.000 0.204 49 G C 1.278 176.317 174.900 0.231 0.000 1.004 49 G CA 0.219 45.536 45.100 0.361 0.000 0.648 49 G HN 2.244 nan 8.290 nan 0.000 0.491 50 G N -1.373 107.537 108.800 0.183 0.000 2.698 50 G HA2 0.130 4.091 3.960 0.002 0.000 0.225 50 G HA3 0.130 4.091 3.960 0.002 0.000 0.225 50 G C 0.716 175.704 174.900 0.148 0.000 1.345 50 G CA 0.718 45.916 45.100 0.162 0.000 0.871 50 G HN 1.200 nan 8.290 nan 0.000 0.540 51 T N -0.471 114.177 114.554 0.157 0.000 2.777 51 T HA -0.151 4.200 4.350 0.002 0.000 0.266 51 T C 2.498 177.257 174.700 0.097 0.000 1.040 51 T CA 2.487 64.679 62.100 0.153 0.000 1.141 51 T CB -0.565 68.416 68.868 0.189 0.000 0.868 51 T HN 1.062 nan 8.240 nan 0.000 0.444 52 c N 1.201 119.862 118.600 0.102 0.000 2.413 52 c HA -0.085 4.487 4.570 0.002 0.000 0.277 52 c C 2.749 176.843 174.090 0.006 0.000 1.228 52 c CA 0.781 57.153 56.329 0.072 0.000 1.731 52 c CB -1.224 41.336 42.510 0.084 0.000 2.042 52 c HN 0.370 nan 8.230 nan 0.000 0.468 53 V N 1.746 121.670 119.914 0.017 0.000 2.343 53 V HA -0.174 3.947 4.120 0.002 0.000 0.247 53 V C 2.327 178.359 176.094 -0.104 0.000 1.051 53 V CA 2.445 64.722 62.300 -0.039 0.000 1.036 53 V CB -0.672 31.148 31.823 -0.006 0.000 0.654 53 V HN 0.603 nan 8.190 nan 0.000 0.451 54 N N 0.030 118.694 118.700 -0.060 0.000 2.368 54 N HA 0.013 4.754 4.740 0.002 0.000 0.178 54 N C 0.858 176.215 175.510 -0.254 0.000 1.021 54 N CA 1.626 54.630 53.050 -0.078 0.000 0.875 54 N CB 0.931 39.471 38.487 0.088 0.000 1.020 54 N HN 0.522 nan 8.380 nan 0.000 0.433 55 V N -2.672 117.074 119.914 -0.280 0.000 2.965 55 V HA 0.718 4.839 4.120 0.002 0.000 0.403 55 V C 0.211 176.105 176.094 -0.333 0.000 1.393 55 V CA -0.470 61.442 62.300 -0.646 0.000 1.554 55 V CB 0.585 32.367 31.823 -0.069 0.000 1.360 55 V HN 0.191 nan 8.190 nan 0.000 0.657 56 G N -0.236 108.430 108.800 -0.223 0.000 3.008 56 G HA2 0.250 4.211 3.960 0.002 0.000 0.148 56 G HA3 0.250 4.211 3.960 0.002 0.000 0.148 56 G C 0.796 175.766 174.900 0.116 0.000 1.184 56 G CA 0.627 45.802 45.100 0.125 0.000 1.087 56 G HN 0.318 nan 8.290 nan 0.000 0.602 57 c N 0.175 118.843 118.600 0.113 0.000 2.363 57 c HA -0.061 4.510 4.570 0.002 0.000 0.274 57 c C 2.821 176.892 174.090 -0.032 0.000 1.183 57 c CA 1.141 57.509 56.329 0.066 0.000 1.771 57 c CB -1.586 40.957 42.510 0.055 0.000 2.059 57 c HN 0.298 nan 8.230 nan 0.000 0.455 58 V N 2.860 122.735 119.914 -0.064 0.000 2.237 58 V HA -0.140 3.981 4.120 0.002 0.000 0.245 58 V C 0.349 176.363 176.094 -0.133 0.000 1.046 58 V CA 2.766 64.999 62.300 -0.112 0.000 1.007 58 V CB -1.899 29.855 31.823 -0.115 0.000 0.638 58 V HN 0.401 nan 8.190 nan 0.000 0.445 59 P HA -0.166 nan 4.420 nan 0.000 0.216 59 P C 1.480 178.801 177.300 0.036 0.000 1.153 59 P CA 1.719 64.740 63.100 -0.133 0.000 0.844 59 P CB -0.088 31.404 31.700 -0.347 0.000 0.787 60 K N 1.390 121.892 120.400 0.170 0.000 2.063 60 K HA -0.192 4.129 4.320 0.002 0.000 0.208 60 K C 2.188 178.700 176.600 -0.148 0.000 1.048 60 K CA 1.931 58.239 56.287 0.036 0.000 0.928 60 K CB -1.053 31.498 32.500 0.086 0.000 0.713 60 K HN -0.124 nan 8.250 nan 0.000 0.442 61 K N 0.967 121.251 120.400 -0.192 0.000 2.097 61 K HA -0.006 4.316 4.320 0.002 0.000 0.206 61 K C 1.900 178.361 176.600 -0.231 0.000 1.049 61 K CA 1.523 57.605 56.287 -0.341 0.000 0.933 61 K CB -0.334 31.883 32.500 -0.471 0.000 0.717 61 K HN 0.342 nan 8.250 nan 0.000 0.442 62 L N -0.212 120.910 121.223 -0.168 0.000 2.056 62 L HA -0.118 4.223 4.340 0.002 0.000 0.207 62 L C 2.506 179.312 176.870 -0.107 0.000 1.078 62 L CA 1.392 56.158 54.840 -0.123 0.000 0.749 62 L CB -0.380 41.605 42.059 -0.124 0.000 0.901 62 L HN 0.228 nan 8.230 nan 0.000 0.433 63 M N -1.100 118.409 119.600 -0.151 0.000 2.175 63 M HA -0.148 4.333 4.480 0.002 0.000 0.264 63 M C 2.242 178.475 176.300 -0.110 0.000 1.063 63 M CA 1.178 56.368 55.300 -0.184 0.000 1.119 63 M CB -0.293 32.132 32.600 -0.293 0.000 1.377 63 M HN 0.041 nan 8.290 nan 0.000 0.415 64 V N -0.149 119.682 119.914 -0.139 0.000 2.358 64 V HA -0.207 3.914 4.120 0.002 0.000 0.246 64 V C 2.299 178.370 176.094 -0.039 0.000 1.047 64 V CA 2.112 64.361 62.300 -0.085 0.000 1.035 64 V CB -1.012 30.768 31.823 -0.072 0.000 0.658 64 V HN 0.479 nan 8.190 nan 0.000 0.452 65 T N 0.535 115.054 114.554 -0.059 0.000 2.720 65 T HA -0.164 4.187 4.350 0.002 0.000 0.268 65 T C 1.907 176.629 174.700 0.036 0.000 1.037 65 T CA 1.676 63.748 62.100 -0.046 0.000 1.144 65 T CB -0.651 68.201 68.868 -0.026 0.000 0.864 65 T HN 0.629 nan 8.240 nan 0.000 0.444 66 G N 1.007 109.914 108.800 0.178 0.000 2.418 66 G HA2 -0.031 3.931 3.960 0.002 0.000 0.217 66 G HA3 -0.031 3.931 3.960 0.002 0.000 0.217 66 G C 1.841 177.014 174.900 0.455 0.000 1.158 66 G CA 0.849 46.208 45.100 0.432 0.000 0.771 66 G HN 0.585 nan 8.290 nan 0.000 0.545 67 A N 0.513 123.544 122.820 0.350 0.000 1.933 67 A HA -0.091 4.231 4.320 0.002 0.000 0.218 67 A C 2.303 179.904 177.584 0.028 0.000 1.175 67 A CA 1.916 54.088 52.037 0.226 0.000 0.628 67 A CB -0.445 18.662 19.000 0.178 0.000 0.814 67 A HN 0.454 nan 8.150 nan 0.000 0.444 68 Q N -1.525 118.224 119.800 -0.085 0.000 2.248 68 Q HA -0.226 4.115 4.340 0.002 0.000 0.208 68 Q C 1.583 177.363 176.000 -0.367 0.000 0.984 68 Q CA 1.747 57.382 55.803 -0.280 0.000 0.875 68 Q CB -0.431 28.079 28.738 -0.381 0.000 0.910 68 Q HN 0.860 nan 8.270 nan 0.000 0.433 69 Y N -0.013 120.293 120.300 0.010 0.000 2.333 69 Y HA -0.224 4.328 4.550 0.003 0.000 0.290 69 Y C 2.186 178.092 175.900 0.010 0.000 1.144 69 Y CA 1.164 59.298 58.100 0.058 0.000 1.228 69 Y CB -0.337 38.151 38.460 0.047 0.000 0.985 69 Y HN 0.202 nan 8.280 nan 0.000 0.542 70 M N 0.176 119.821 119.600 0.075 0.000 2.080 70 M HA -0.264 4.217 4.480 0.002 0.000 0.260 70 M C 1.247 177.578 176.300 0.051 0.000 1.068 70 M CA 2.237 57.562 55.300 0.042 0.000 1.109 70 M CB -0.074 32.520 32.600 -0.009 0.000 1.342 70 M HN 0.107 nan 8.290 nan 0.000 0.405 71 D N -0.644 119.741 120.400 -0.025 0.000 2.084 71 D HA -0.152 4.489 4.640 0.002 0.000 0.196 71 D C 1.723 178.038 176.300 0.024 0.000 0.985 71 D CA 1.757 55.739 54.000 -0.030 0.000 0.826 71 D CB -0.841 39.886 40.800 -0.121 0.000 0.978 71 D HN 0.586 nan 8.370 nan 0.000 0.456 72 H N 0.059 119.163 119.070 0.056 0.000 2.353 72 H HA -0.068 4.490 4.556 0.003 0.000 0.298 72 H C 2.167 177.571 175.328 0.125 0.000 1.103 72 H CA 0.718 56.805 56.048 0.064 0.000 1.293 72 H CB -0.048 29.730 29.762 0.027 0.000 1.372 72 H HN 0.071 nan 8.280 nan 0.000 0.501 73 L N 0.033 121.431 121.223 0.292 0.000 2.056 73 L HA -0.169 4.173 4.340 0.002 0.000 0.207 73 L C 2.722 179.828 176.870 0.395 0.000 1.078 73 L CA 1.291 56.336 54.840 0.341 0.000 0.749 73 L CB -0.306 41.944 42.059 0.318 0.000 0.901 73 L HN 0.260 nan 8.230 nan 0.000 0.433 74 R N 0.579 121.238 120.500 0.265 0.000 2.073 74 R HA -0.152 4.189 4.340 0.002 0.000 0.229 74 R C 2.022 178.453 176.300 0.219 0.000 1.120 74 R CA 1.357 57.575 56.100 0.198 0.000 0.967 74 R CB -0.078 30.310 30.300 0.145 0.000 0.862 74 R HN 0.334 nan 8.270 nan 0.000 0.436 75 E N 0.452 120.799 120.200 0.245 0.000 2.204 75 E HA -0.164 4.187 4.350 0.002 0.000 0.195 75 E C 1.940 178.777 176.600 0.396 0.000 0.990 75 E CA 1.514 58.095 56.400 0.302 0.000 0.821 75 E CB 0.048 29.930 29.700 0.303 0.000 0.750 75 E HN 0.512 nan 8.360 nan 0.000 0.477 76 S N 0.920 116.836 115.700 0.359 0.000 2.399 76 S HA -0.168 4.304 4.470 0.002 0.000 0.231 76 S C 2.252 177.182 174.600 0.550 0.000 1.022 76 S CA 0.873 59.333 58.200 0.434 0.000 0.983 76 S CB -0.267 63.113 63.200 0.301 0.000 0.803 76 S HN 0.296 nan 8.310 nan 0.000 0.480 77 A N 2.138 125.183 122.820 0.374 0.000 1.917 77 A HA 0.060 4.382 4.320 0.002 0.000 0.219 77 A C 2.432 180.134 177.584 0.197 0.000 1.182 77 A CA 1.808 53.987 52.037 0.237 0.000 0.633 77 A CB -1.871 17.190 19.000 0.103 0.000 0.819 77 A HN 0.725 nan 8.150 nan 0.000 0.448 78 G N -2.203 106.712 108.800 0.191 0.000 2.470 78 G HA2 -0.066 3.895 3.960 0.002 0.000 0.220 78 G HA3 -0.066 3.895 3.960 0.002 0.000 0.220 78 G C 0.942 175.723 174.900 -0.198 0.000 1.121 78 G CA 0.885 45.971 45.100 -0.024 0.000 0.766 78 G HN 0.500 nan 8.290 nan 0.000 0.553 79 F N -0.168 119.888 119.950 0.175 0.000 2.639 79 F HA 0.398 4.925 4.527 0.001 0.000 0.302 79 F C 1.748 177.615 175.800 0.111 0.000 1.097 79 F CA 0.250 58.359 58.000 0.181 0.000 1.294 79 F CB 0.967 40.133 39.000 0.278 0.000 1.027 79 F HN 0.193 nan 8.300 nan 0.000 0.550 80 G N -0.910 107.994 108.800 0.172 0.000 2.159 80 G HA2 -0.281 3.680 3.960 0.002 0.000 0.227 80 G HA3 -0.281 3.680 3.960 0.002 0.000 0.227 80 G C -0.257 174.585 174.900 -0.096 0.000 0.986 80 G CA -0.760 44.327 45.100 -0.023 0.000 0.651 80 G HN 0.231 nan 8.290 nan 0.000 0.523 81 W N 1.486 122.886 121.300 0.167 0.000 2.322 81 W HA 0.652 5.312 4.660 0.001 0.000 0.307 81 W C 0.581 177.214 176.519 0.190 0.000 1.220 81 W CA -0.352 57.116 57.345 0.204 0.000 1.210 81 W CB 0.715 30.339 29.460 0.272 0.000 1.223 81 W HN 0.142 nan 8.180 nan 0.000 0.511 82 E N 3.388 123.787 120.200 0.332 0.000 2.199 82 E HA 0.667 5.019 4.350 0.002 0.000 0.269 82 E C -0.917 175.895 176.600 0.353 0.000 0.899 82 E CA -0.902 55.614 56.400 0.193 0.000 0.772 82 E CB 1.805 31.552 29.700 0.078 0.000 1.155 82 E HN 0.298 nan 8.360 nan 0.000 0.408 83 F N -1.035 118.987 119.950 0.119 0.000 2.878 83 F HA 0.250 4.778 4.527 0.002 0.000 0.322 83 F C -1.488 174.357 175.800 0.075 0.000 1.154 83 F CA -1.439 56.621 58.000 0.099 0.000 0.896 83 F CB 0.640 39.710 39.000 0.116 0.000 1.313 83 F HN 0.190 nan 8.300 nan 0.000 0.451 84 D N 1.360 121.917 120.400 0.261 0.000 2.435 84 D HA 0.289 4.931 4.640 0.002 0.000 0.230 84 D C 1.344 177.720 176.300 0.127 0.000 1.215 84 D CA 0.610 54.678 54.000 0.115 0.000 0.947 84 D CB 1.069 41.946 40.800 0.128 0.000 1.048 84 D HN 0.896 nan 8.370 nan 0.000 0.512 85 G N 2.471 111.224 108.800 -0.079 0.000 2.450 85 G HA2 -0.294 3.667 3.960 0.002 0.000 0.220 85 G HA3 -0.294 3.667 3.960 0.002 0.000 0.220 85 G C 1.445 176.382 174.900 0.062 0.000 1.130 85 G CA 1.068 46.143 45.100 -0.041 0.000 0.760 85 G HN 0.561 nan 8.290 nan 0.000 0.557 86 S N 0.759 116.486 115.700 0.045 0.000 2.515 86 S HA -0.036 4.435 4.470 0.002 0.000 0.231 86 S C 2.171 176.812 174.600 0.068 0.000 0.987 86 S CA 1.331 59.559 58.200 0.047 0.000 0.936 86 S CB -0.265 62.953 63.200 0.030 0.000 0.766 86 S HN 0.523 nan 8.310 nan 0.000 0.528 87 S N 0.425 116.184 115.700 0.098 0.000 2.593 87 S HA 0.261 4.733 4.470 0.002 0.000 0.217 87 S C 0.392 175.052 174.600 0.100 0.000 0.966 87 S CA -0.417 57.839 58.200 0.094 0.000 0.914 87 S CB -0.441 62.821 63.200 0.104 0.000 0.776 87 S HN 0.277 nan 8.310 nan 0.000 0.523 88 V N 2.616 122.604 119.914 0.124 0.000 2.555 88 V HA 0.381 4.503 4.120 0.002 0.000 0.286 88 V C 0.132 176.269 176.094 0.071 0.000 1.044 88 V CA 0.037 62.409 62.300 0.119 0.000 1.026 88 V CB 0.897 32.827 31.823 0.178 0.000 0.981 88 V HN 0.446 nan 8.190 nan 0.000 0.480 89 K N 3.814 124.243 120.400 0.049 0.000 2.498 89 K HA 0.730 5.052 4.320 0.002 0.000 0.254 89 K C -0.966 175.651 176.600 0.027 0.000 0.933 89 K CA -0.712 55.600 56.287 0.042 0.000 0.806 89 K CB 2.130 34.662 32.500 0.053 0.000 1.301 89 K HN 0.689 nan 8.250 nan 0.000 0.432 90 A N 3.673 126.504 122.820 0.018 0.000 2.294 90 A HA 0.225 4.547 4.320 0.002 0.000 0.316 90 A C -0.447 177.269 177.584 0.219 0.000 1.359 90 A CA -0.597 51.441 52.037 0.001 0.000 0.956 90 A CB 0.031 18.868 19.000 -0.272 0.000 1.155 90 A HN 0.669 nan 8.150 nan 0.000 0.544 91 N N 3.436 122.286 118.700 0.250 0.000 2.555 91 N HA -0.031 4.710 4.740 0.002 0.000 0.244 91 N C 0.899 176.640 175.510 0.385 0.000 1.114 91 N CA -0.463 52.750 53.050 0.272 0.000 0.963 91 N CB 0.144 38.722 38.487 0.153 0.000 1.276 91 N HN 0.902 nan 8.380 nan 0.000 0.510 92 W N 5.031 126.489 121.300 0.264 0.000 2.358 92 W HA -0.177 4.484 4.660 0.002 0.000 0.303 92 W C 0.802 177.341 176.519 0.034 0.000 1.208 92 W CA 1.081 58.496 57.345 0.118 0.000 1.274 92 W CB 0.270 29.815 29.460 0.143 0.000 1.138 92 W HN 0.481 nan 8.180 nan 0.000 0.515 93 K N 0.339 120.824 120.400 0.142 0.000 2.032 93 K HA -0.205 4.116 4.320 0.002 0.000 0.209 93 K C 2.140 178.692 176.600 -0.080 0.000 1.048 93 K CA 1.555 57.839 56.287 -0.004 0.000 0.927 93 K CB -0.408 32.146 32.500 0.089 0.000 0.712 93 K HN -0.055 nan 8.250 nan 0.000 0.441 94 K N 0.998 121.387 120.400 -0.018 0.000 2.044 94 K HA -0.182 4.139 4.320 0.002 0.000 0.210 94 K C 2.230 178.766 176.600 -0.107 0.000 1.049 94 K CA 1.094 57.358 56.287 -0.038 0.000 0.927 94 K CB -0.493 32.011 32.500 0.006 0.000 0.713 94 K HN 0.083 nan 8.250 nan 0.000 0.443 95 L N 1.616 122.745 121.223 -0.156 0.000 2.013 95 L HA -0.198 4.143 4.340 0.002 0.000 0.212 95 L C 2.110 178.757 176.870 -0.372 0.000 1.073 95 L CA 1.629 56.303 54.840 -0.277 0.000 0.753 95 L CB -0.407 41.368 42.059 -0.473 0.000 0.890 95 L HN 0.096 nan 8.230 nan 0.000 0.432 96 I N -0.223 120.038 120.570 -0.516 0.000 2.353 96 I HA -0.178 3.994 4.170 0.002 0.000 0.248 96 I C 2.644 178.619 176.117 -0.238 0.000 1.119 96 I CA 1.303 62.321 61.300 -0.470 0.000 1.417 96 I CB -1.836 35.808 38.000 -0.594 0.000 1.078 96 I HN 0.383 nan 8.210 nan 0.000 0.421 97 A N 1.051 123.772 122.820 -0.166 0.000 1.902 97 A HA -0.094 4.227 4.320 0.002 0.000 0.217 97 A C 2.596 180.130 177.584 -0.083 0.000 1.181 97 A CA 1.883 53.873 52.037 -0.079 0.000 0.623 97 A CB -0.714 18.257 19.000 -0.048 0.000 0.818 97 A HN 0.392 nan 8.150 nan 0.000 0.443 98 A N -0.050 122.705 122.820 -0.108 0.000 1.877 98 A HA -0.173 4.149 4.320 0.002 0.000 0.216 98 A C 2.182 179.692 177.584 -0.123 0.000 1.186 98 A CA 2.019 53.997 52.037 -0.099 0.000 0.620 98 A CB -0.465 18.479 19.000 -0.094 0.000 0.822 98 A HN 0.423 nan 8.150 nan 0.000 0.443 99 K N 0.175 120.474 120.400 -0.169 0.000 2.063 99 K HA -0.217 4.104 4.320 0.002 0.000 0.208 99 K C 1.534 177.999 176.600 -0.225 0.000 1.048 99 K CA 1.927 58.094 56.287 -0.200 0.000 0.928 99 K CB -0.522 31.834 32.500 -0.240 0.000 0.713 99 K HN 0.422 nan 8.250 nan 0.000 0.442 100 N N 1.445 120.033 118.700 -0.186 0.000 2.104 100 N HA -0.176 4.565 4.740 0.002 0.000 0.190 100 N C 1.743 177.233 175.510 -0.033 0.000 1.024 100 N CA 1.268 54.239 53.050 -0.132 0.000 0.853 100 N CB -0.335 38.221 38.487 0.114 0.000 1.008 100 N HN 0.307 nan 8.380 nan 0.000 0.424 101 E N 1.058 121.238 120.200 -0.033 0.000 2.047 101 E HA 0.020 4.371 4.350 0.002 0.000 0.191 101 E C 1.811 178.373 176.600 -0.062 0.000 0.987 101 E CA 1.296 57.682 56.400 -0.023 0.000 0.799 101 E CB -0.544 29.137 29.700 -0.032 0.000 0.752 101 E HN 0.277 nan 8.360 nan 0.000 0.449 102 A N 0.159 122.919 122.820 -0.101 0.000 1.873 102 A HA -0.195 4.126 4.320 0.002 0.000 0.218 102 A C 2.568 180.064 177.584 -0.147 0.000 1.193 102 A CA 2.086 54.052 52.037 -0.119 0.000 0.629 102 A CB -0.973 17.949 19.000 -0.130 0.000 0.826 102 A HN 0.194 nan 8.150 nan 0.000 0.447 103 V N -0.375 119.418 119.914 -0.201 0.000 2.307 103 V HA -0.221 3.901 4.120 0.002 0.000 0.245 103 V C 2.490 178.520 176.094 -0.108 0.000 1.045 103 V CA 1.879 64.037 62.300 -0.236 0.000 1.024 103 V CB -0.866 30.688 31.823 -0.449 0.000 0.651 103 V HN 0.586 nan 8.190 nan 0.000 0.449 104 L N 0.641 121.872 121.223 0.014 0.000 2.079 104 L HA -0.209 4.132 4.340 0.002 0.000 0.210 104 L C 1.983 178.840 176.870 -0.021 0.000 1.081 104 L CA 2.119 57.019 54.840 0.099 0.000 0.752 104 L CB -0.875 41.264 42.059 0.134 0.000 0.896 104 L HN 0.319 nan 8.230 nan 0.000 0.433 105 D N -0.569 119.795 120.400 -0.059 0.000 2.178 105 D HA -0.125 4.516 4.640 0.002 0.000 0.202 105 D C 2.307 178.521 176.300 -0.142 0.000 0.974 105 D CA 1.523 55.474 54.000 -0.082 0.000 0.841 105 D CB -0.071 40.683 40.800 -0.076 0.000 0.953 105 D HN 0.451 nan 8.370 nan 0.000 0.478 106 I N 1.072 121.517 120.570 -0.208 0.000 2.202 106 I HA -0.220 3.951 4.170 0.002 0.000 0.242 106 I C 1.996 177.825 176.117 -0.480 0.000 1.091 106 I CA 0.649 61.712 61.300 -0.394 0.000 1.368 106 I CB -0.268 37.461 38.000 -0.452 0.000 1.058 106 I HN -0.057 nan 8.210 nan 0.000 0.410 107 N N 1.529 120.064 118.700 -0.275 0.000 2.061 107 N HA -0.233 4.509 4.740 0.002 0.000 0.193 107 N C 1.821 177.275 175.510 -0.094 0.000 1.030 107 N CA 1.602 54.556 53.050 -0.159 0.000 0.856 107 N CB -0.397 38.059 38.487 -0.053 0.000 1.023 107 N HN 0.374 nan 8.380 nan 0.000 0.424 108 K N 0.545 120.898 120.400 -0.077 0.000 2.097 108 K HA -0.031 4.291 4.320 0.002 0.000 0.206 108 K C 2.296 178.892 176.600 -0.007 0.000 1.049 108 K CA 1.062 57.327 56.287 -0.037 0.000 0.933 108 K CB -0.219 32.261 32.500 -0.033 0.000 0.717 108 K HN 0.049 nan 8.250 nan 0.000 0.442 109 S N -0.418 115.262 115.700 -0.033 0.000 2.383 109 S HA -0.132 4.340 4.470 0.002 0.000 0.227 109 S C 1.733 176.451 174.600 0.196 0.000 1.026 109 S CA 0.951 59.169 58.200 0.030 0.000 0.981 109 S CB -0.190 62.991 63.200 -0.031 0.000 0.818 109 S HN 0.267 nan 8.310 nan 0.000 0.472 110 Y N 1.751 122.042 120.300 -0.015 0.000 2.314 110 Y HA 0.158 4.709 4.550 0.002 0.000 0.293 110 Y C 2.450 178.418 175.900 0.114 0.000 1.129 110 Y CA 0.599 58.712 58.100 0.022 0.000 1.201 110 Y CB -1.070 37.407 38.460 0.029 0.000 0.999 110 Y HN 0.463 nan 8.280 nan 0.000 0.541 111 E N -0.301 120.014 120.200 0.192 0.000 2.017 111 E HA -0.164 4.187 4.350 0.002 0.000 0.193 111 E C 2.551 179.240 176.600 0.149 0.000 0.997 111 E CA 1.188 57.645 56.400 0.095 0.000 0.804 111 E CB -0.502 29.182 29.700 -0.026 0.000 0.757 111 E HN 0.441 nan 8.360 nan 0.000 0.448 112 G N 0.608 109.473 108.800 0.108 0.000 2.507 112 G HA2 -0.302 3.659 3.960 0.002 0.000 0.221 112 G HA3 -0.302 3.659 3.960 0.002 0.000 0.221 112 G C 1.494 176.467 174.900 0.123 0.000 1.119 112 G CA 1.183 46.343 45.100 0.100 0.000 0.751 112 G HN 0.218 nan 8.290 nan 0.000 0.574 113 M N -0.873 118.809 119.600 0.136 0.000 2.200 113 M HA 0.170 4.651 4.480 0.002 0.000 0.265 113 M C 2.229 178.578 176.300 0.082 0.000 1.066 113 M CA 0.780 56.139 55.300 0.098 0.000 1.127 113 M CB -0.206 32.398 32.600 0.008 0.000 1.379 113 M HN 0.200 nan 8.290 nan 0.000 0.420 114 F N 1.211 121.209 119.950 0.080 0.000 2.126 114 F HA -0.263 4.265 4.527 0.002 0.000 0.299 114 F C 2.260 178.093 175.800 0.056 0.000 1.096 114 F CA 1.445 59.485 58.000 0.067 0.000 1.255 114 F CB -0.730 38.288 39.000 0.030 0.000 0.997 114 F HN 0.223 nan 8.300 nan 0.000 0.479 115 N N 0.004 118.842 118.700 0.230 0.000 2.188 115 N HA -0.132 4.610 4.740 0.002 0.000 0.184 115 N C 1.123 176.699 175.510 0.110 0.000 1.018 115 N CA 1.464 54.603 53.050 0.149 0.000 0.858 115 N CB -0.496 38.056 38.487 0.109 0.000 0.989 115 N HN 0.281 nan 8.380 nan 0.000 0.426 116 D N -0.506 119.952 120.400 0.098 0.000 2.349 116 D HA 0.041 4.682 4.640 0.002 0.000 0.215 116 D C -0.004 176.321 176.300 0.042 0.000 1.016 116 D CA 0.480 54.521 54.000 0.068 0.000 0.870 116 D CB 0.036 40.877 40.800 0.068 0.000 0.917 116 D HN 0.043 nan 8.370 nan 0.000 0.524 117 T N 1.018 115.594 114.554 0.036 0.000 2.799 117 T HA 0.244 4.595 4.350 0.002 0.000 0.286 117 T C 0.066 174.738 174.700 -0.047 0.000 0.973 117 T CA -0.583 61.489 62.100 -0.047 0.000 1.035 117 T CB 2.193 70.990 68.868 -0.118 0.000 0.932 117 T HN -0.201 nan 8.240 nan 0.000 0.469 118 E N 1.847 121.995 120.200 -0.086 0.000 2.290 118 E HA 0.428 4.780 4.350 0.002 0.000 0.277 118 E C 1.106 177.671 176.600 -0.060 0.000 1.035 118 E CA 0.535 56.899 56.400 -0.060 0.000 0.873 118 E CB 0.039 29.696 29.700 -0.073 0.000 1.029 118 E HN 0.879 nan 8.360 nan 0.000 0.419 119 G N 3.894 112.693 108.800 -0.002 0.000 2.273 119 G HA2 -0.234 3.728 3.960 0.002 0.000 0.280 119 G HA3 -0.234 3.728 3.960 0.002 0.000 0.280 119 G C -0.557 174.382 174.900 0.065 0.000 1.047 119 G CA 0.469 45.594 45.100 0.041 0.000 0.869 119 G HN 0.469 nan 8.290 nan 0.000 0.502 120 L N 0.693 121.971 121.223 0.091 0.000 2.457 120 L HA 0.621 4.963 4.340 0.002 0.000 0.266 120 L C -1.259 175.802 176.870 0.318 0.000 0.979 120 L CA -1.068 53.858 54.840 0.144 0.000 0.857 120 L CB 1.559 43.600 42.059 -0.030 0.000 1.213 120 L HN 0.121 nan 8.230 nan 0.000 0.418 121 D N 3.920 124.498 120.400 0.296 0.000 2.481 121 D HA 0.336 4.977 4.640 0.002 0.000 0.244 121 D C -1.247 175.001 176.300 -0.085 0.000 1.057 121 D CA -0.089 53.990 54.000 0.132 0.000 0.848 121 D CB 2.524 43.294 40.800 -0.050 0.000 1.388 121 D HN 0.283 nan 8.370 nan 0.000 0.475 122 F N 1.715 121.314 119.950 -0.586 0.000 2.420 122 F HA 0.498 5.026 4.527 0.002 0.000 0.342 122 F C -1.333 174.002 175.800 -0.776 0.000 1.113 122 F CA -0.774 56.739 58.000 -0.812 0.000 1.059 122 F CB 0.609 38.885 39.000 -1.207 0.000 1.128 122 F HN 0.102 nan 8.300 nan 0.000 0.475 123 F N 6.847 126.214 119.950 -0.972 0.000 2.467 123 F HA 0.402 4.930 4.527 0.002 0.000 0.336 123 F C -0.668 174.509 175.800 -1.039 0.000 1.123 123 F CA -1.060 56.510 58.000 -0.715 0.000 0.964 123 F CB 1.527 40.286 39.000 -0.402 0.000 1.136 123 F HN 0.280 nan 8.300 nan 0.000 0.447 124 L N 3.986 124.919 121.223 -0.484 0.000 2.369 124 L HA 0.707 5.048 4.340 0.002 0.000 0.279 124 L C 0.197 176.991 176.870 -0.126 0.000 1.108 124 L CA 0.687 55.379 54.840 -0.246 0.000 0.852 124 L CB -0.419 41.654 42.059 0.023 0.000 1.169 124 L HN 0.769 nan 8.230 nan 0.000 0.452 125 G N 3.342 112.026 108.800 -0.193 0.000 2.362 125 G HA2 -0.020 3.941 3.960 0.002 0.000 0.288 125 G HA3 -0.020 3.941 3.960 0.002 0.000 0.288 125 G C -2.020 172.702 174.900 -0.297 0.000 1.305 125 G CA -0.845 44.178 45.100 -0.128 0.000 0.910 125 G HN 0.448 nan 8.290 nan 0.000 0.518 126 W N 1.299 122.531 121.300 -0.115 0.000 2.342 126 W HA 0.561 5.222 4.660 0.002 0.000 0.310 126 W C 0.860 177.312 176.519 -0.113 0.000 1.128 126 W CA 0.545 57.807 57.345 -0.138 0.000 1.322 126 W CB 1.468 30.832 29.460 -0.160 0.000 1.251 126 W HN 0.841 nan 8.180 nan 0.000 0.439 127 G N 2.298 111.104 108.800 0.010 0.000 2.415 127 G HA2 0.547 4.508 3.960 0.002 0.000 0.269 127 G HA3 0.547 4.508 3.960 0.002 0.000 0.269 127 G C -0.491 174.429 174.900 0.033 0.000 1.209 127 G CA -0.377 44.718 45.100 -0.008 0.000 0.835 127 G HN 0.449 nan 8.290 nan 0.000 0.534 128 S N 0.556 116.264 115.700 0.013 0.000 2.596 128 S HA 0.561 5.032 4.470 0.002 0.000 0.270 128 S C -1.331 173.268 174.600 -0.002 0.000 1.155 128 S CA -0.968 57.240 58.200 0.013 0.000 0.827 128 S CB 1.575 64.785 63.200 0.017 0.000 1.130 128 S HN 0.364 nan 8.310 nan 0.000 0.467 129 L N 2.444 123.666 121.223 -0.002 0.000 2.283 129 L HA 0.490 4.831 4.340 0.002 0.000 0.287 129 L C 1.469 178.332 176.870 -0.011 0.000 1.073 129 L CA 0.258 55.094 54.840 -0.007 0.000 0.822 129 L CB 0.451 42.506 42.059 -0.006 0.000 1.186 129 L HN 1.069 nan 8.230 nan 0.000 0.436 130 E N 1.637 121.829 120.200 -0.014 0.000 2.024 130 E HA 0.028 4.379 4.350 0.002 0.000 0.190 130 E C -0.041 176.550 176.600 -0.015 0.000 0.974 130 E CA 0.562 56.952 56.400 -0.015 0.000 0.810 130 E CB 0.558 30.248 29.700 -0.017 0.000 0.775 130 E HN 0.651 nan 8.360 nan 0.000 0.453 131 S N -0.682 115.009 115.700 -0.016 0.000 2.751 131 S HA 0.209 4.681 4.470 0.002 0.000 0.310 131 S C 0.452 175.040 174.600 -0.020 0.000 1.128 131 S CA -0.722 57.467 58.200 -0.017 0.000 0.931 131 S CB 1.626 64.817 63.200 -0.016 0.000 1.177 131 S HN 0.150 nan 8.310 nan 0.000 0.530 132 K N 0.574 120.960 120.400 -0.024 0.000 2.113 132 K HA -0.100 4.221 4.320 0.002 0.000 0.208 132 K C 0.165 176.746 176.600 -0.033 0.000 1.047 132 K CA 1.811 58.078 56.287 -0.032 0.000 0.928 132 K CB -0.154 32.324 32.500 -0.037 0.000 0.716 132 K HN 0.491 nan 8.250 nan 0.000 0.446 133 N N -0.745 117.941 118.700 -0.024 0.000 2.377 133 N HA 0.138 4.880 4.740 0.002 0.000 0.259 133 N C -1.875 173.635 175.510 -0.000 0.000 1.332 133 N CA -0.311 52.729 53.050 -0.016 0.000 0.877 133 N CB 1.968 40.441 38.487 -0.024 0.000 1.299 133 N HN -0.168 nan 8.380 nan 0.000 0.501 134 V N 1.205 121.116 119.914 -0.005 0.000 2.483 134 V HA 0.425 4.547 4.120 0.002 0.000 0.297 134 V C -0.554 175.533 176.094 -0.011 0.000 1.027 134 V CA -0.785 61.512 62.300 -0.005 0.000 0.855 134 V CB 2.105 33.921 31.823 -0.011 0.000 0.995 134 V HN -0.200 nan 8.190 nan 0.000 0.424 135 V N 6.033 125.937 119.914 -0.016 0.000 2.384 135 V HA 0.482 4.603 4.120 0.002 0.000 0.287 135 V C -0.011 176.048 176.094 -0.058 0.000 1.020 135 V CA -0.569 61.712 62.300 -0.032 0.000 0.850 135 V CB 2.003 33.804 31.823 -0.036 0.000 0.987 135 V HN 0.739 nan 8.190 nan 0.000 0.436 136 V N 4.177 124.063 119.914 -0.047 0.000 2.617 136 V HA 0.770 4.891 4.120 0.002 0.000 0.298 136 V C -0.303 175.756 176.094 -0.058 0.000 1.048 136 V CA -0.554 61.713 62.300 -0.056 0.000 0.964 136 V CB 1.751 33.554 31.823 -0.034 0.000 1.004 136 V HN 0.454 nan 8.190 nan 0.000 0.466 137 V N 4.915 124.784 119.914 -0.075 0.000 2.409 137 V HA 0.600 4.721 4.120 0.002 0.000 0.291 137 V C 0.251 176.344 176.094 -0.001 0.000 1.020 137 V CA -0.507 61.762 62.300 -0.052 0.000 0.848 137 V CB 1.178 32.932 31.823 -0.115 0.000 0.990 137 V HN 1.008 nan 8.190 nan 0.000 0.430 138 R N 2.147 122.682 120.500 0.058 0.000 2.828 138 R HA 0.450 4.792 4.340 0.002 0.000 0.264 138 R C 0.733 177.112 176.300 0.131 0.000 1.022 138 R CA -0.802 55.338 56.100 0.066 0.000 1.021 138 R CB 1.685 32.006 30.300 0.036 0.000 1.163 138 R HN 0.684 nan 8.270 nan 0.000 0.494 139 E N 0.217 120.472 120.200 0.091 0.000 2.058 139 E HA -0.130 4.221 4.350 0.002 0.000 0.194 139 E C 0.493 177.207 176.600 0.191 0.000 0.997 139 E CA 1.834 58.308 56.400 0.124 0.000 0.801 139 E CB 0.251 29.992 29.700 0.067 0.000 0.746 139 E HN 0.663 nan 8.360 nan 0.000 0.450 140 T N -4.921 109.631 114.554 -0.003 0.000 2.858 140 T HA 0.646 4.997 4.350 0.002 0.000 0.285 140 T C 0.952 175.138 174.700 -0.857 0.000 1.052 140 T CA -0.355 61.519 62.100 -0.378 0.000 1.009 140 T CB 1.216 69.925 68.868 -0.264 0.000 1.241 140 T HN -0.065 nan 8.240 nan 0.000 0.542 141 A N -0.100 121.764 122.820 -1.592 0.000 2.125 141 A HA 0.097 4.418 4.320 0.002 0.000 0.219 141 A C 1.063 178.323 177.584 -0.541 0.000 1.156 141 A CA 0.888 52.156 52.037 -1.282 0.000 0.671 141 A CB -0.985 17.085 19.000 -1.550 0.000 0.794 141 A HN 0.844 nan 8.150 nan 0.000 0.459 142 D N 0.262 120.420 120.400 -0.404 0.000 2.382 142 D HA 0.115 4.756 4.640 0.002 0.000 0.259 142 D C -1.666 174.542 176.300 -0.153 0.000 1.224 142 D CA -1.874 51.992 54.000 -0.223 0.000 0.894 142 D CB 1.109 41.808 40.800 -0.168 0.000 1.127 142 D HN 0.125 nan 8.370 nan 0.000 0.487 143 P HA -0.044 nan 4.420 nan 0.000 0.239 143 P C 0.495 177.762 177.300 -0.056 0.000 1.184 143 P CA 0.597 63.654 63.100 -0.073 0.000 0.760 143 P CB 0.265 31.930 31.700 -0.057 0.000 0.884 144 K N 0.009 120.372 120.400 -0.061 0.000 2.397 144 K HA 0.137 4.458 4.320 0.002 0.000 0.202 144 K C 0.748 177.322 176.600 -0.043 0.000 1.022 144 K CA 0.014 56.274 56.287 -0.046 0.000 1.141 144 K CB 0.355 32.829 32.500 -0.043 0.000 0.857 144 K HN 0.226 nan 8.250 nan 0.000 0.514 145 S N 0.107 115.776 115.700 -0.052 0.000 2.669 145 S HA 0.514 4.985 4.470 0.002 0.000 0.270 145 S C 0.248 174.836 174.600 -0.020 0.000 1.225 145 S CA -1.030 57.145 58.200 -0.041 0.000 0.991 145 S CB 1.566 64.731 63.200 -0.059 0.000 0.987 145 S HN 0.160 nan 8.310 nan 0.000 0.552 146 A N 1.200 124.016 122.820 -0.006 0.000 2.511 146 A HA 0.455 4.776 4.320 0.002 0.000 0.242 146 A C 0.241 177.828 177.584 0.006 0.000 1.069 146 A CA -0.583 51.455 52.037 0.001 0.000 0.763 146 A CB -0.411 18.593 19.000 0.008 0.000 1.001 146 A HN 0.819 nan 8.150 nan 0.000 0.498 147 V N 3.707 123.621 119.914 -0.000 0.000 2.655 147 V HA 0.008 4.129 4.120 0.002 0.000 0.300 147 V C 1.142 177.236 176.094 0.000 0.000 1.044 147 V CA 0.745 63.043 62.300 -0.004 0.000 1.095 147 V CB 0.846 32.662 31.823 -0.012 0.000 0.952 147 V HN 1.065 nan 8.190 nan 0.000 0.485 148 K N 2.432 122.829 120.400 -0.005 0.000 2.350 148 K HA 0.292 4.613 4.320 0.002 0.000 0.196 148 K C -0.050 176.532 176.600 -0.031 0.000 1.084 148 K CA 0.227 56.513 56.287 -0.001 0.000 0.967 148 K CB 0.628 33.138 32.500 0.015 0.000 0.950 148 K HN 0.699 nan 8.250 nan 0.000 0.512 149 E N 0.952 121.106 120.200 -0.077 0.000 2.375 149 E HA 0.262 4.613 4.350 0.002 0.000 0.280 149 E C -1.234 175.291 176.600 -0.126 0.000 0.972 149 E CA -0.609 55.710 56.400 -0.136 0.000 0.782 149 E CB 2.100 31.610 29.700 -0.317 0.000 1.229 149 E HN 0.070 nan 8.360 nan 0.000 0.439 150 R N 1.589 122.027 120.500 -0.103 0.000 2.480 150 R HA 0.623 4.964 4.340 0.002 0.000 0.306 150 R C -0.361 175.895 176.300 -0.074 0.000 0.958 150 R CA -0.724 55.328 56.100 -0.081 0.000 0.861 150 R CB 1.296 31.570 30.300 -0.043 0.000 1.171 150 R HN 0.287 nan 8.270 nan 0.000 0.445 151 L N 2.513 123.694 121.223 -0.070 0.000 2.317 151 L HA 0.411 4.752 4.340 0.002 0.000 0.281 151 L C -0.019 176.891 176.870 0.067 0.000 1.024 151 L CA -0.959 53.896 54.840 0.025 0.000 0.810 151 L CB 1.810 43.848 42.059 -0.035 0.000 1.240 151 L HN 0.417 nan 8.230 nan 0.000 0.427 152 Q N 1.747 121.611 119.800 0.108 0.000 2.261 152 Q HA 0.706 5.047 4.340 0.002 0.000 0.252 152 Q C -0.657 175.426 176.000 0.138 0.000 0.915 152 Q CA -0.286 55.563 55.803 0.077 0.000 0.915 152 Q CB 1.992 30.752 28.738 0.037 0.000 1.204 152 Q HN 0.726 nan 8.270 nan 0.000 0.421 153 A N 2.556 125.435 122.820 0.098 0.000 2.381 153 A HA 0.278 4.599 4.320 0.002 0.000 0.299 153 A C -0.461 177.157 177.584 0.056 0.000 1.049 153 A CA -0.663 51.454 52.037 0.133 0.000 0.715 153 A CB 1.275 20.363 19.000 0.147 0.000 1.222 153 A HN 0.849 nan 8.150 nan 0.000 0.428 154 D N 0.726 121.156 120.400 0.050 0.000 2.116 154 D HA -0.089 4.553 4.640 0.002 0.000 0.193 154 D C 0.334 176.416 176.300 -0.363 0.000 0.998 154 D CA 1.986 55.895 54.000 -0.152 0.000 0.836 154 D CB 0.059 40.816 40.800 -0.072 0.000 0.951 154 D HN 0.684 nan 8.370 nan 0.000 0.449 155 H N -1.279 117.925 119.070 0.223 0.000 2.717 155 H HA 0.479 5.036 4.556 0.002 0.000 0.366 155 H C -0.563 174.907 175.328 0.238 0.000 1.132 155 H CA -0.699 55.509 56.048 0.267 0.000 1.180 155 H CB 1.664 31.685 29.762 0.432 0.000 1.678 155 H HN -0.087 nan 8.280 nan 0.000 0.537 156 I N 3.127 123.871 120.570 0.290 0.000 2.418 156 I HA 0.079 4.250 4.170 0.002 0.000 0.287 156 I C -0.776 175.502 176.117 0.269 0.000 1.008 156 I CA -0.838 60.584 61.300 0.204 0.000 1.104 156 I CB 2.185 40.233 38.000 0.079 0.000 1.264 156 I HN 0.116 nan 8.210 nan 0.000 0.438 157 L N 7.937 129.315 121.223 0.258 0.000 2.265 157 L HA 0.460 4.801 4.340 0.002 0.000 0.289 157 L C -0.645 176.318 176.870 0.156 0.000 1.033 157 L CA -0.217 54.770 54.840 0.245 0.000 0.814 157 L CB 0.877 43.070 42.059 0.223 0.000 1.203 157 L HN 0.430 nan 8.230 nan 0.000 0.423 158 L N 6.214 127.523 121.223 0.142 0.000 2.295 158 L HA 0.540 4.882 4.340 0.002 0.000 0.288 158 L C 0.450 177.386 176.870 0.109 0.000 1.079 158 L CA -0.173 54.729 54.840 0.103 0.000 0.830 158 L CB 0.726 42.835 42.059 0.084 0.000 1.200 158 L HN 0.836 nan 8.230 nan 0.000 0.438 159 A N 1.418 124.297 122.820 0.099 0.000 3.365 159 A HA 0.313 4.635 4.320 0.002 0.000 0.258 159 A C 0.756 178.396 177.584 0.093 0.000 0.964 159 A CA -0.350 51.749 52.037 0.103 0.000 0.988 159 A CB -0.030 19.038 19.000 0.113 0.000 1.193 159 A HN 0.690 nan 8.150 nan 0.000 0.508 160 T N -2.609 111.995 114.554 0.083 0.000 3.122 160 T HA 0.469 4.820 4.350 0.002 0.000 0.250 160 T C 1.282 176.047 174.700 0.108 0.000 1.067 160 T CA 0.837 62.979 62.100 0.071 0.000 0.966 160 T CB -0.156 68.739 68.868 0.044 0.000 1.002 160 T HN 2.024 nan 8.240 nan 0.000 0.542 161 G N 1.960 110.837 108.800 0.128 0.000 2.552 161 G HA2 -0.102 3.860 3.960 0.002 0.000 0.265 161 G HA3 -0.102 3.860 3.960 0.002 0.000 0.265 161 G C -0.034 174.976 174.900 0.183 0.000 1.234 161 G CA 0.070 45.268 45.100 0.163 0.000 0.944 161 G HN 1.535 nan 8.290 nan 0.000 0.568 162 S N -1.725 114.120 115.700 0.241 0.000 2.806 162 S HA 0.824 5.295 4.470 0.002 0.000 0.306 162 S C -0.910 173.946 174.600 0.427 0.000 1.167 162 S CA 0.159 58.521 58.200 0.270 0.000 0.847 162 S CB 2.653 65.981 63.200 0.214 0.000 1.216 162 S HN 1.792 nan 8.310 nan 0.000 0.532 163 W N 0.392 121.752 121.300 0.101 0.000 3.248 163 W HA 0.416 5.078 4.660 0.003 0.000 0.311 163 W C -3.408 173.157 176.519 0.077 0.000 1.258 163 W CA -2.142 55.262 57.345 0.099 0.000 1.191 163 W CB 1.661 31.182 29.460 0.103 0.000 1.389 163 W HN 0.480 nan 8.180 nan 0.000 0.561 164 P HA -0.018 nan 4.420 nan 0.000 0.268 164 P C -0.986 176.294 177.300 -0.033 0.000 1.205 164 P CA 0.481 63.460 63.100 -0.202 0.000 0.771 164 P CB 0.625 32.099 31.700 -0.377 0.000 0.858 165 Q N 3.012 122.818 119.800 0.010 0.000 2.279 165 Q HA 0.359 4.700 4.340 0.002 0.000 0.256 165 Q C -1.040 174.970 176.000 0.018 0.000 0.937 165 Q CA -0.310 55.522 55.803 0.049 0.000 0.933 165 Q CB 0.368 29.141 28.738 0.058 0.000 1.189 165 Q HN 0.283 nan 8.270 nan 0.000 0.417 166 M N 6.421 126.041 119.600 0.034 0.000 2.072 166 M HA 0.370 4.851 4.480 0.002 0.000 0.331 166 M C -2.340 173.968 176.300 0.013 0.000 1.004 166 M CA -2.477 52.829 55.300 0.010 0.000 0.952 166 M CB 0.823 33.431 32.600 0.013 0.000 1.511 166 M HN 0.557 nan 8.290 nan 0.000 0.422 167 P HA 0.204 nan 4.420 nan 0.000 0.271 167 P C -0.313 176.984 177.300 -0.005 0.000 1.216 167 P CA -0.257 62.845 63.100 0.004 0.000 0.771 167 P CB 0.547 32.246 31.700 -0.001 0.000 0.864 168 A N 5.169 127.989 122.820 -0.000 0.000 3.048 168 A HA 0.306 4.627 4.320 0.002 0.000 0.264 168 A C 0.943 178.518 177.584 -0.015 0.000 1.796 168 A CA -0.599 51.434 52.037 -0.007 0.000 1.445 168 A CB -1.587 17.413 19.000 0.000 0.000 1.074 168 A HN 0.615 nan 8.150 nan 0.000 0.621 169 I N -1.734 118.821 120.570 -0.025 0.000 2.664 169 I HA 0.558 4.730 4.170 0.002 0.000 0.308 169 I C -2.318 173.777 176.117 -0.036 0.000 0.984 169 I CA -2.890 58.392 61.300 -0.031 0.000 1.213 169 I CB 1.275 39.249 38.000 -0.043 0.000 1.379 169 I HN 0.112 nan 8.210 nan 0.000 0.501 170 P HA 0.086 nan 4.420 nan 0.000 0.263 170 P C 0.669 177.951 177.300 -0.030 0.000 1.195 170 P CA 0.795 63.880 63.100 -0.025 0.000 0.762 170 P CB 0.795 32.489 31.700 -0.010 0.000 0.799 171 G N 3.357 112.118 108.800 -0.064 0.000 2.157 171 G HA2 -0.342 3.619 3.960 0.002 0.000 0.248 171 G HA3 -0.342 3.619 3.960 0.002 0.000 0.248 171 G C 0.747 175.556 174.900 -0.152 0.000 0.979 171 G CA 0.145 45.182 45.100 -0.105 0.000 0.650 171 G HN 0.518 nan 8.290 nan 0.000 0.529 172 I N 1.874 122.376 120.570 -0.114 0.000 2.229 172 I HA -0.245 3.927 4.170 0.002 0.000 0.250 172 I C 2.612 178.653 176.117 -0.127 0.000 1.096 172 I CA 2.803 64.046 61.300 -0.095 0.000 1.358 172 I CB 0.002 37.966 38.000 -0.060 0.000 1.047 172 I HN 0.557 nan 8.210 nan 0.000 0.422 173 E N -0.628 119.439 120.200 -0.221 0.000 2.409 173 E HA -0.242 4.109 4.350 0.002 0.000 0.198 173 E C 1.289 177.746 176.600 -0.239 0.000 1.024 173 E CA 1.252 57.516 56.400 -0.226 0.000 0.861 173 E CB -0.925 28.630 29.700 -0.242 0.000 0.788 173 E HN 0.635 nan 8.360 nan 0.000 0.521 174 H N -0.085 118.974 119.070 -0.018 0.000 2.539 174 H HA 0.198 4.755 4.556 0.002 0.000 0.267 174 H C 0.343 175.648 175.328 -0.039 0.000 0.982 174 H CA -0.154 55.880 56.048 -0.024 0.000 1.146 174 H CB -0.267 29.479 29.762 -0.027 0.000 1.382 174 H HN 0.134 nan 8.280 nan 0.000 0.577 175 C N 1.556 120.867 119.300 0.018 0.000 2.358 175 C HA 0.568 5.030 4.460 0.002 0.000 0.354 175 C C 1.220 176.187 174.990 -0.039 0.000 1.183 175 C CA -0.894 58.111 59.018 -0.022 0.000 2.150 175 C CB 1.192 28.904 27.740 -0.047 0.000 2.361 175 C HN 0.419 nan 8.230 nan 0.000 0.535 176 I N 0.370 120.899 120.570 -0.068 0.000 3.217 176 I HA 0.860 5.031 4.170 0.002 0.000 0.308 176 I C 0.080 176.110 176.117 -0.146 0.000 1.091 176 I CA -0.188 61.057 61.300 -0.091 0.000 1.013 176 I CB 1.792 39.742 38.000 -0.083 0.000 1.250 176 I HN 0.680 nan 8.210 nan 0.000 0.496 177 S N 0.102 115.678 115.700 -0.207 0.000 2.798 177 S HA 0.334 4.805 4.470 0.002 0.000 0.312 177 S C 1.009 175.401 174.600 -0.347 0.000 1.122 177 S CA 0.003 58.042 58.200 -0.269 0.000 0.949 177 S CB 1.139 64.144 63.200 -0.324 0.000 1.235 177 S HN 0.925 nan 8.310 nan 0.000 0.552 178 S N 1.352 116.799 115.700 -0.422 0.000 2.407 178 S HA -0.248 4.223 4.470 0.002 0.000 0.235 178 S C 1.462 175.908 174.600 -0.256 0.000 1.036 178 S CA 1.630 59.479 58.200 -0.585 0.000 1.013 178 S CB -1.179 61.794 63.200 -0.379 0.000 0.820 178 S HN 0.692 nan 8.310 nan 0.000 0.476 179 N N 2.155 120.723 118.700 -0.220 0.000 2.036 179 N HA -0.113 4.628 4.740 0.002 0.000 0.195 179 N C 1.726 177.182 175.510 -0.090 0.000 1.037 179 N CA 1.995 54.901 53.050 -0.240 0.000 0.855 179 N CB -0.625 37.296 38.487 -0.944 0.000 1.033 179 N HN 0.608 nan 8.380 nan 0.000 0.423 180 E N 0.587 120.668 120.200 -0.198 0.000 2.152 180 E HA 0.106 4.457 4.350 0.002 0.000 0.192 180 E C 1.926 178.636 176.600 0.183 0.000 0.983 180 E CA 0.814 57.267 56.400 0.088 0.000 0.818 180 E CB -0.332 29.380 29.700 0.020 0.000 0.758 180 E HN 0.355 nan 8.360 nan 0.000 0.467 181 A N 0.381 123.186 122.820 -0.025 0.000 1.948 181 A HA -0.201 4.120 4.320 0.002 0.000 0.220 181 A C 1.721 179.385 177.584 0.134 0.000 1.177 181 A CA 1.240 53.268 52.037 -0.015 0.000 0.636 181 A CB -0.891 17.772 19.000 -0.561 0.000 0.815 181 A HN 0.262 nan 8.150 nan 0.000 0.449 182 F N -2.344 117.678 119.950 0.120 0.000 2.494 182 F HA -0.082 4.447 4.527 0.003 0.000 0.298 182 F C 1.254 176.786 175.800 -0.447 0.000 1.106 182 F CA 1.119 59.030 58.000 -0.148 0.000 1.452 182 F CB -0.266 38.547 39.000 -0.312 0.000 1.085 182 F HN 0.346 nan 8.300 nan 0.000 0.569 183 Y N -1.353 119.186 120.300 0.399 0.000 2.626 183 Y HA 0.318 4.870 4.550 0.003 0.000 0.248 183 Y C 0.430 176.523 175.900 0.322 0.000 1.147 183 Y CA -0.972 57.321 58.100 0.321 0.000 1.219 183 Y CB -0.222 38.434 38.460 0.326 0.000 1.279 183 Y HN -0.279 nan 8.280 nan 0.000 0.541 184 L N 4.085 125.604 121.223 0.494 0.000 2.601 184 L HA -0.048 4.294 4.340 0.002 0.000 0.277 184 L C -1.155 176.050 176.870 0.558 0.000 1.219 184 L CA -0.802 54.320 54.840 0.469 0.000 0.915 184 L CB 0.531 42.836 42.059 0.410 0.000 1.160 184 L HN 0.020 nan 8.230 nan 0.000 0.494 185 P HA -0.054 nan 4.420 nan 0.000 0.223 185 P C 0.108 177.631 177.300 0.372 0.000 1.151 185 P CA 1.028 64.315 63.100 0.311 0.000 0.787 185 P CB 0.411 32.226 31.700 0.192 0.000 0.788 186 E N -0.181 120.191 120.200 0.287 0.000 2.314 186 E HA 0.391 4.742 4.350 0.002 0.000 0.272 186 E C -2.768 173.651 176.600 -0.301 0.000 0.884 186 E CA -2.879 53.595 56.400 0.123 0.000 0.753 186 E CB 2.134 31.858 29.700 0.040 0.000 1.213 186 E HN -0.070 nan 8.360 nan 0.000 0.432 187 P HA 0.258 nan 4.420 nan 0.000 0.280 187 P C -2.565 174.450 177.300 -0.474 0.000 1.244 187 P CA -1.459 61.041 63.100 -0.999 0.000 0.784 187 P CB 0.498 31.805 31.700 -0.655 0.000 0.913 188 P HA 0.205 nan 4.420 nan 0.000 0.271 188 P C 0.740 177.891 177.300 -0.247 0.000 1.218 188 P CA -0.192 62.694 63.100 -0.357 0.000 0.780 188 P CB 1.362 32.765 31.700 -0.496 0.000 0.901 189 R N 2.057 122.457 120.500 -0.166 0.000 2.066 189 R HA 0.058 4.400 4.340 0.002 0.000 0.224 189 R C 0.514 176.752 176.300 -0.103 0.000 1.122 189 R CA 0.729 56.765 56.100 -0.106 0.000 0.974 189 R CB 0.258 30.515 30.300 -0.072 0.000 0.871 189 R HN 0.438 nan 8.270 nan 0.000 0.435 190 R N 0.453 120.884 120.500 -0.115 0.000 2.387 190 R HA 0.378 4.719 4.340 0.002 0.000 0.314 190 R C -1.473 174.727 176.300 -0.167 0.000 0.958 190 R CA -0.450 55.586 56.100 -0.107 0.000 0.846 190 R CB 2.555 32.813 30.300 -0.069 0.000 1.147 190 R HN -0.012 nan 8.270 nan 0.000 0.447 191 V N 4.927 124.733 119.914 -0.179 0.000 2.709 191 V HA 0.481 4.603 4.120 0.002 0.000 0.308 191 V C -1.592 174.430 176.094 -0.120 0.000 1.062 191 V CA -1.053 61.099 62.300 -0.248 0.000 0.901 191 V CB 2.039 33.539 31.823 -0.538 0.000 1.003 191 V HN 0.594 nan 8.190 nan 0.000 0.425 192 L N 6.511 127.677 121.223 -0.095 0.000 2.280 192 L HA 0.729 5.070 4.340 0.002 0.000 0.287 192 L C 0.259 177.126 176.870 -0.005 0.000 1.023 192 L CA 0.314 55.147 54.840 -0.011 0.000 0.819 192 L CB 1.728 43.800 42.059 0.021 0.000 1.212 192 L HN 0.904 nan 8.230 nan 0.000 0.420 193 T N 2.475 117.059 114.554 0.051 0.000 2.744 193 T HA 0.617 4.969 4.350 0.002 0.000 0.291 193 T C -0.270 174.474 174.700 0.073 0.000 0.957 193 T CA -0.685 61.457 62.100 0.069 0.000 1.002 193 T CB 0.968 69.916 68.868 0.133 0.000 0.919 193 T HN 0.305 nan 8.240 nan 0.000 0.468 194 V N 3.684 123.629 119.914 0.053 0.000 2.350 194 V HA 0.830 4.952 4.120 0.002 0.000 0.276 194 V C 0.861 177.007 176.094 0.087 0.000 1.028 194 V CA 0.267 62.617 62.300 0.082 0.000 0.860 194 V CB 0.310 32.161 31.823 0.047 0.000 0.990 194 V HN 1.510 nan 8.190 nan 0.000 0.453 195 G N 3.581 112.471 108.800 0.150 0.000 2.375 195 G HA2 0.319 4.280 3.960 0.002 0.000 0.663 195 G HA3 0.319 4.280 3.960 0.002 0.000 0.663 195 G C 0.247 175.227 174.900 0.134 0.000 1.391 195 G CA -0.281 44.931 45.100 0.188 0.000 0.949 195 G HN 1.001 nan 8.290 nan 0.000 0.646 196 G N -0.470 108.352 108.800 0.037 0.000 3.020 196 G HA2 0.576 4.538 3.960 0.002 0.000 0.217 196 G HA3 0.576 4.538 3.960 0.002 0.000 0.217 196 G C 1.094 175.833 174.900 -0.269 0.000 1.144 196 G CA 1.246 46.083 45.100 -0.437 0.000 0.760 196 G HN 1.450 nan 8.290 nan 0.000 0.548 197 G N 0.264 109.012 108.800 -0.086 0.000 2.631 197 G HA2 0.312 4.273 3.960 0.002 0.000 0.271 197 G HA3 0.312 4.273 3.960 0.002 0.000 0.271 197 G C 0.855 175.766 174.900 0.019 0.000 1.302 197 G CA -0.021 45.101 45.100 0.036 0.000 1.002 197 G HN 0.282 nan 8.290 nan 0.000 0.519 198 F N -1.234 118.741 119.950 0.042 0.000 2.206 198 F HA 0.118 4.646 4.527 0.001 0.000 0.298 198 F C 2.161 177.993 175.800 0.054 0.000 1.090 198 F CA 0.735 58.740 58.000 0.009 0.000 1.323 198 F CB -0.438 38.599 39.000 0.062 0.000 1.028 198 F HN 0.187 nan 8.300 nan 0.000 0.492 199 I N 0.229 120.353 120.570 -0.743 0.000 2.202 199 I HA -0.245 3.926 4.170 0.002 0.000 0.242 199 I C 2.873 178.967 176.117 -0.038 0.000 1.091 199 I CA 1.508 62.550 61.300 -0.429 0.000 1.368 199 I CB -0.679 37.029 38.000 -0.488 0.000 1.058 199 I HN 0.381 nan 8.210 nan 0.000 0.410 200 S N 0.474 116.133 115.700 -0.069 0.000 2.343 200 S HA -0.156 4.315 4.470 0.002 0.000 0.219 200 S C 2.182 176.811 174.600 0.049 0.000 1.033 200 S CA 1.611 59.824 58.200 0.022 0.000 1.014 200 S CB -0.353 62.848 63.200 0.002 0.000 0.915 200 S HN 0.211 nan 8.310 nan 0.000 0.435 201 V N 1.832 121.744 119.914 -0.002 0.000 2.278 201 V HA -0.250 3.872 4.120 0.002 0.000 0.251 201 V C 2.478 178.566 176.094 -0.009 0.000 1.062 201 V CA 2.502 64.794 62.300 -0.014 0.000 1.038 201 V CB -0.925 30.862 31.823 -0.060 0.000 0.646 201 V HN 0.559 nan 8.190 nan 0.000 0.447 202 E N -1.056 119.138 120.200 -0.009 0.000 2.107 202 E HA -0.127 4.224 4.350 0.002 0.000 0.191 202 E C 2.049 178.517 176.600 -0.220 0.000 0.982 202 E CA 1.091 57.445 56.400 -0.077 0.000 0.809 202 E CB -0.160 29.517 29.700 -0.039 0.000 0.756 202 E HN 0.602 nan 8.360 nan 0.000 0.459 203 F N 0.845 120.692 119.950 -0.172 0.000 2.206 203 F HA -0.090 4.438 4.527 0.002 0.000 0.298 203 F C 2.344 178.014 175.800 -0.216 0.000 1.090 203 F CA 1.005 58.800 58.000 -0.343 0.000 1.323 203 F CB -0.362 38.428 39.000 -0.350 0.000 1.028 203 F HN -0.001 nan 8.300 nan 0.000 0.492 204 A N 0.106 123.016 122.820 0.149 0.000 1.908 204 A HA -0.142 4.180 4.320 0.002 0.000 0.218 204 A C 2.536 180.175 177.584 0.091 0.000 1.181 204 A CA 1.931 54.074 52.037 0.176 0.000 0.627 204 A CB -1.610 17.455 19.000 0.108 0.000 0.818 204 A HN 0.411 nan 8.150 nan 0.000 0.445 205 G N -0.435 108.368 108.800 0.005 0.000 2.422 205 G HA2 -0.096 3.865 3.960 0.002 0.000 0.218 205 G HA3 -0.096 3.865 3.960 0.002 0.000 0.218 205 G C 1.513 176.417 174.900 0.007 0.000 1.140 205 G CA 0.994 46.092 45.100 -0.003 0.000 0.775 205 G HN 0.481 nan 8.290 nan 0.000 0.545 206 I N -0.244 120.271 120.570 -0.092 0.000 2.233 206 I HA -0.047 4.125 4.170 0.002 0.000 0.243 206 I C 2.321 178.511 176.117 0.122 0.000 1.093 206 I CA 0.679 61.941 61.300 -0.064 0.000 1.380 206 I CB -0.189 37.562 38.000 -0.415 0.000 1.067 206 I HN 0.035 nan 8.210 nan 0.000 0.413 207 F N 1.039 121.065 119.950 0.128 0.000 2.171 207 F HA -0.205 4.322 4.527 0.001 0.000 0.300 207 F C 2.337 178.171 175.800 0.056 0.000 1.090 207 F CA 1.388 59.419 58.000 0.052 0.000 1.293 207 F CB -1.286 37.712 39.000 -0.003 0.000 1.013 207 F HN 0.146 nan 8.300 nan 0.000 0.486 208 N N 0.505 119.345 118.700 0.233 0.000 2.104 208 N HA -0.173 4.568 4.740 0.002 0.000 0.190 208 N C 1.805 177.376 175.510 0.101 0.000 1.024 208 N CA 1.502 54.629 53.050 0.128 0.000 0.853 208 N CB -0.301 38.231 38.487 0.076 0.000 1.008 208 N HN 0.179 nan 8.380 nan 0.000 0.424 209 A N -1.232 121.665 122.820 0.128 0.000 1.929 209 A HA -0.035 4.287 4.320 0.002 0.000 0.216 209 A C 1.319 178.848 177.584 -0.091 0.000 1.176 209 A CA 0.951 53.003 52.037 0.025 0.000 0.628 209 A CB -0.651 18.366 19.000 0.028 0.000 0.816 209 A HN 0.497 nan 8.150 nan 0.000 0.444 210 Y N 0.625 121.013 120.300 0.148 0.000 2.485 210 Y HA 0.141 4.692 4.550 0.002 0.000 0.260 210 Y C 0.888 176.834 175.900 0.076 0.000 1.173 210 Y CA -0.115 58.092 58.100 0.178 0.000 1.252 210 Y CB 0.163 38.850 38.460 0.378 0.000 1.123 210 Y HN 0.318 nan 8.280 nan 0.000 0.524 211 K N 1.238 121.713 120.400 0.124 0.000 2.382 211 K HA 0.230 4.552 4.320 0.002 0.000 0.275 211 K C -2.791 173.825 176.600 0.027 0.000 1.009 211 K CA -1.663 54.648 56.287 0.040 0.000 0.970 211 K CB 0.266 32.780 32.500 0.023 0.000 0.934 211 K HN -0.096 nan 8.250 nan 0.000 0.479 212 P HA 0.174 nan 4.420 nan 0.000 0.274 212 P C -2.531 174.773 177.300 0.008 0.000 1.260 212 P CA -1.429 61.679 63.100 0.014 0.000 0.793 212 P CB -0.575 31.126 31.700 0.001 0.000 1.048 213 P HA 0.029 nan 4.420 nan 0.000 0.261 213 P C 0.926 178.226 177.300 0.001 0.000 1.173 213 P CA 1.706 64.811 63.100 0.009 0.000 0.760 213 P CB -0.274 31.434 31.700 0.013 0.000 0.783 214 G N 2.002 110.801 108.800 -0.001 0.000 2.155 214 G HA2 -0.181 3.780 3.960 0.002 0.000 0.257 214 G HA3 -0.181 3.780 3.960 0.002 0.000 0.257 214 G C 0.662 175.555 174.900 -0.012 0.000 0.983 214 G CA -0.106 44.991 45.100 -0.006 0.000 0.676 214 G HN 0.890 nan 8.290 nan 0.000 0.528 215 G N -0.816 107.976 108.800 -0.013 0.000 2.616 215 G HA2 0.623 4.584 3.960 0.002 0.000 0.268 215 G HA3 0.623 4.584 3.960 0.002 0.000 0.268 215 G C -0.241 174.648 174.900 -0.020 0.000 1.213 215 G CA 0.328 45.415 45.100 -0.023 0.000 0.926 215 G HN 0.851 nan 8.290 nan 0.000 0.523 216 K N -0.690 119.693 120.400 -0.027 0.000 2.571 216 K HA 0.441 4.762 4.320 0.002 0.000 0.252 216 K C -1.333 175.254 176.600 -0.021 0.000 0.956 216 K CA -0.514 55.761 56.287 -0.020 0.000 0.822 216 K CB 1.933 34.421 32.500 -0.019 0.000 1.286 216 K HN 0.329 nan 8.250 nan 0.000 0.439 217 V N 3.646 123.560 119.914 -0.001 0.000 2.394 217 V HA 0.535 4.656 4.120 0.002 0.000 0.282 217 V C -0.453 175.650 176.094 0.016 0.000 1.031 217 V CA -0.504 61.805 62.300 0.015 0.000 0.881 217 V CB 1.667 33.533 31.823 0.071 0.000 0.982 217 V HN 0.869 nan 8.190 nan 0.000 0.451 218 T N 6.337 120.902 114.554 0.018 0.000 2.807 218 T HA 0.608 4.960 4.350 0.002 0.000 0.279 218 T C -0.585 174.145 174.700 0.049 0.000 0.993 218 T CA -0.292 61.823 62.100 0.024 0.000 0.970 218 T CB 1.488 70.372 68.868 0.028 0.000 0.950 218 T HN 0.537 nan 8.240 nan 0.000 0.441 219 L N 4.182 125.433 121.223 0.047 0.000 2.322 219 L HA 0.785 5.127 4.340 0.002 0.000 0.281 219 L C -0.296 176.619 176.870 0.075 0.000 1.014 219 L CA -0.600 54.279 54.840 0.066 0.000 0.815 219 L CB 0.522 42.612 42.059 0.050 0.000 1.247 219 L HN 0.970 nan 8.230 nan 0.000 0.421 220 C N 2.799 122.171 119.300 0.120 0.000 2.614 220 C HA 0.766 5.227 4.460 0.002 0.000 0.320 220 C C -0.922 174.198 174.990 0.217 0.000 1.200 220 C CA -0.948 58.151 59.018 0.136 0.000 1.700 220 C CB 1.088 28.940 27.740 0.185 0.000 2.275 220 C HN 0.849 nan 8.230 nan 0.000 0.492 221 Y N 2.291 122.606 120.300 0.025 0.000 2.442 221 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 221 Y C 1.148 177.061 175.900 0.022 0.000 1.100 221 Y CA -0.973 57.144 58.100 0.028 0.000 1.034 221 Y CB 1.334 39.804 38.460 0.016 0.000 1.285 221 Y HN 0.936 nan 8.280 nan 0.000 0.440 222 R N 2.227 122.372 120.500 -0.593 0.000 2.148 222 R HA 0.029 4.371 4.340 0.002 0.000 0.223 222 R C -0.740 175.245 176.300 -0.525 0.000 1.088 222 R CA 1.199 57.037 56.100 -0.436 0.000 0.985 222 R CB -0.247 29.870 30.300 -0.305 0.000 0.880 222 R HN 0.658 nan 8.270 nan 0.000 0.451 223 N N 0.128 118.223 118.700 -1.008 0.000 2.681 223 N HA 0.058 4.799 4.740 0.002 0.000 0.311 223 N C 0.026 175.480 175.510 -0.093 0.000 1.303 223 N CA -0.592 52.194 53.050 -0.440 0.000 0.926 223 N CB 0.348 38.685 38.487 -0.251 0.000 1.136 223 N HN -0.058 nan 8.380 nan 0.000 0.592 224 N N -0.616 118.124 118.700 0.067 0.000 2.409 224 N HA 0.091 4.833 4.740 0.002 0.000 0.179 224 N C -1.114 174.492 175.510 0.160 0.000 1.032 224 N CA 0.560 53.661 53.050 0.086 0.000 0.898 224 N CB 0.159 38.676 38.487 0.050 0.000 0.971 224 N HN 0.337 nan 8.380 nan 0.000 0.441 225 L N 0.802 122.193 121.223 0.280 0.000 2.543 225 L HA 0.411 4.752 4.340 0.002 0.000 0.265 225 L C -0.589 176.315 176.870 0.056 0.000 0.945 225 L CA -0.934 53.998 54.840 0.153 0.000 0.869 225 L CB 1.117 43.228 42.059 0.087 0.000 1.294 225 L HN 0.126 nan 8.230 nan 0.000 0.405 226 I N 2.060 122.567 120.570 -0.106 0.000 3.269 226 I HA 0.346 4.517 4.170 0.002 0.000 0.287 226 I C 0.371 176.326 176.117 -0.271 0.000 1.152 226 I CA -0.649 60.399 61.300 -0.419 0.000 1.263 226 I CB 0.331 38.169 38.000 -0.270 0.000 1.439 226 I HN 0.772 nan 8.210 nan 0.000 0.637 227 L N -0.083 120.971 121.223 -0.281 0.000 3.608 227 L HA -0.176 4.165 4.340 0.002 0.000 0.422 227 L C 0.641 177.607 176.870 0.161 0.000 1.260 227 L CA 0.282 55.099 54.840 -0.038 0.000 0.889 227 L CB -1.506 40.450 42.059 -0.172 0.000 1.821 227 L HN 0.737 nan 8.230 nan 0.000 0.884 228 R N 0.493 121.018 120.500 0.041 0.000 2.566 228 R HA 0.185 4.526 4.340 0.002 0.000 0.273 228 R C 1.478 177.850 176.300 0.120 0.000 0.981 228 R CA 1.700 57.858 56.100 0.096 0.000 1.091 228 R CB 0.170 30.537 30.300 0.111 0.000 0.924 228 R HN 0.491 nan 8.270 nan 0.000 0.411 229 G N 2.585 111.406 108.800 0.034 0.000 2.232 229 G HA2 -0.274 3.687 3.960 0.002 0.000 0.226 229 G HA3 -0.274 3.687 3.960 0.002 0.000 0.226 229 G C -0.124 174.608 174.900 -0.280 0.000 0.996 229 G CA -0.239 44.789 45.100 -0.120 0.000 0.626 229 G HN 0.488 nan 8.290 nan 0.000 0.509 230 F N 1.668 121.581 119.950 -0.062 0.000 2.411 230 F HA 0.512 5.040 4.527 0.002 0.000 0.324 230 F C 0.877 176.581 175.800 -0.161 0.000 1.086 230 F CA -0.463 57.476 58.000 -0.102 0.000 1.028 230 F CB 0.643 39.597 39.000 -0.078 0.000 1.284 230 F HN 0.033 nan 8.300 nan 0.000 0.501 231 D N 1.483 121.842 120.400 -0.069 0.000 2.525 231 D HA -0.108 4.533 4.640 0.002 0.000 0.235 231 D C 0.751 177.033 176.300 -0.030 0.000 1.137 231 D CA 0.368 54.257 54.000 -0.185 0.000 0.868 231 D CB 0.895 41.517 40.800 -0.297 0.000 1.180 231 D HN 0.776 nan 8.370 nan 0.000 0.465 232 E N 1.851 122.042 120.200 -0.014 0.000 2.072 232 E HA -0.137 4.214 4.350 0.002 0.000 0.190 232 E C 1.535 178.145 176.600 0.017 0.000 0.982 232 E CA 0.989 57.399 56.400 0.017 0.000 0.803 232 E CB 0.209 29.929 29.700 0.034 0.000 0.755 232 E HN 0.573 nan 8.360 nan 0.000 0.453 233 T N 1.373 115.946 114.554 0.031 0.000 2.699 233 T HA -0.178 4.173 4.350 0.002 0.000 0.268 233 T C 1.874 176.570 174.700 -0.006 0.000 1.036 233 T CA 1.371 63.486 62.100 0.026 0.000 1.147 233 T CB -0.191 68.713 68.868 0.058 0.000 0.862 233 T HN 0.183 nan 8.240 nan 0.000 0.446 234 I N 0.501 121.063 120.570 -0.014 0.000 2.315 234 I HA -0.149 4.022 4.170 0.002 0.000 0.248 234 I C 2.724 178.802 176.117 -0.065 0.000 1.117 234 I CA 1.204 62.474 61.300 -0.050 0.000 1.404 234 I CB -0.234 37.740 38.000 -0.044 0.000 1.071 234 I HN 0.140 nan 8.210 nan 0.000 0.419 235 R N 0.600 121.078 120.500 -0.038 0.000 2.081 235 R HA -0.185 4.156 4.340 0.002 0.000 0.235 235 R C 2.165 178.436 176.300 -0.049 0.000 1.131 235 R CA 1.477 57.546 56.100 -0.052 0.000 0.960 235 R CB -0.351 29.939 30.300 -0.016 0.000 0.856 235 R HN 0.388 nan 8.270 nan 0.000 0.436 236 E N 0.160 120.343 120.200 -0.028 0.000 2.077 236 E HA -0.233 4.118 4.350 0.002 0.000 0.193 236 E C 1.915 178.493 176.600 -0.036 0.000 0.989 236 E CA 1.293 57.678 56.400 -0.025 0.000 0.800 236 E CB 0.070 29.763 29.700 -0.012 0.000 0.746 236 E HN 0.198 nan 8.360 nan 0.000 0.452 237 E N 0.389 120.563 120.200 -0.044 0.000 2.107 237 E HA -0.101 4.251 4.350 0.002 0.000 0.191 237 E C 1.925 178.487 176.600 -0.064 0.000 0.982 237 E CA 0.439 56.809 56.400 -0.050 0.000 0.809 237 E CB -0.166 29.498 29.700 -0.059 0.000 0.756 237 E HN 0.050 nan 8.360 nan 0.000 0.459 238 V N 0.165 120.027 119.914 -0.088 0.000 2.407 238 V HA -0.267 3.854 4.120 0.002 0.000 0.248 238 V C 1.968 178.015 176.094 -0.078 0.000 1.055 238 V CA 2.418 64.659 62.300 -0.099 0.000 1.049 238 V CB -0.578 31.160 31.823 -0.142 0.000 0.662 238 V HN 0.420 nan 8.190 nan 0.000 0.455 239 T N -0.327 114.185 114.554 -0.070 0.000 2.746 239 T HA -0.210 4.141 4.350 0.002 0.000 0.267 239 T C 1.852 176.517 174.700 -0.057 0.000 1.039 239 T CA 1.793 63.858 62.100 -0.059 0.000 1.142 239 T CB -0.194 68.647 68.868 -0.044 0.000 0.866 239 T HN 0.513 nan 8.240 nan 0.000 0.444 240 K N 0.749 121.119 120.400 -0.050 0.000 2.103 240 K HA -0.015 4.307 4.320 0.002 0.000 0.204 240 K C 2.580 179.137 176.600 -0.073 0.000 1.052 240 K CA 0.976 57.233 56.287 -0.051 0.000 0.945 240 K CB -0.065 32.419 32.500 -0.026 0.000 0.722 240 K HN 0.436 nan 8.250 nan 0.000 0.443 241 Q N 0.541 120.316 119.800 -0.041 0.000 2.187 241 Q HA 0.005 4.347 4.340 0.002 0.000 0.199 241 Q C 2.175 178.114 176.000 -0.102 0.000 0.957 241 Q CA 0.639 56.438 55.803 -0.007 0.000 0.857 241 Q CB 0.042 28.841 28.738 0.102 0.000 0.929 241 Q HN 0.265 nan 8.270 nan 0.000 0.453 242 L N 0.161 121.334 121.223 -0.083 0.000 1.989 242 L HA -0.208 4.134 4.340 0.002 0.000 0.211 242 L C 2.421 179.218 176.870 -0.121 0.000 1.071 242 L CA 1.424 56.212 54.840 -0.086 0.000 0.749 242 L CB -0.797 41.224 42.059 -0.063 0.000 0.890 242 L HN 0.230 nan 8.230 nan 0.000 0.431 243 T N -0.059 114.421 114.554 -0.123 0.000 2.720 243 T HA -0.197 4.154 4.350 0.002 0.000 0.268 243 T C 1.975 176.556 174.700 -0.199 0.000 1.037 243 T CA 1.370 63.393 62.100 -0.128 0.000 1.144 243 T CB -0.305 68.503 68.868 -0.100 0.000 0.864 243 T HN 0.458 nan 8.240 nan 0.000 0.444 244 A N 1.728 124.355 122.820 -0.321 0.000 1.978 244 A HA -0.107 4.214 4.320 0.002 0.000 0.220 244 A C 1.998 179.242 177.584 -0.567 0.000 1.170 244 A CA 1.566 53.268 52.037 -0.559 0.000 0.636 244 A CB -0.514 17.829 19.000 -1.094 0.000 0.810 244 A HN 0.433 nan 8.150 nan 0.000 0.448 245 N N -1.146 117.303 118.700 -0.419 0.000 2.295 245 N HA 0.262 5.003 4.740 0.002 0.000 0.221 245 N C 0.789 176.227 175.510 -0.121 0.000 1.129 245 N CA 0.877 53.789 53.050 -0.230 0.000 0.836 245 N CB 0.066 38.484 38.487 -0.114 0.000 1.040 245 N HN 0.550 nan 8.380 nan 0.000 0.494 246 G N -0.019 108.706 108.800 -0.124 0.000 2.176 246 G HA2 -0.225 3.737 3.960 0.002 0.000 0.232 246 G HA3 -0.225 3.737 3.960 0.002 0.000 0.232 246 G C -0.026 174.844 174.900 -0.050 0.000 0.986 246 G CA -0.074 44.982 45.100 -0.074 0.000 0.643 246 G HN 0.302 nan 8.290 nan 0.000 0.522 247 I N 1.191 121.730 120.570 -0.051 0.000 2.365 247 I HA 0.431 4.602 4.170 0.002 0.000 0.291 247 I C 0.502 176.599 176.117 -0.034 0.000 1.004 247 I CA -0.696 60.588 61.300 -0.027 0.000 1.311 247 I CB 1.490 39.481 38.000 -0.016 0.000 1.401 247 I HN 0.220 nan 8.210 nan 0.000 0.491 248 E N 7.034 127.220 120.200 -0.023 0.000 2.194 248 E HA 0.378 4.729 4.350 0.002 0.000 0.284 248 E C -1.085 175.501 176.600 -0.023 0.000 1.035 248 E CA -0.217 56.165 56.400 -0.029 0.000 0.836 248 E CB 0.761 30.444 29.700 -0.028 0.000 1.070 248 E HN 0.426 nan 8.360 nan 0.000 0.401 249 I N 5.680 126.232 120.570 -0.029 0.000 2.330 249 I HA 0.201 4.372 4.170 0.002 0.000 0.286 249 I C 0.028 176.129 176.117 -0.027 0.000 1.025 249 I CA -0.238 61.052 61.300 -0.017 0.000 1.197 249 I CB 0.865 38.855 38.000 -0.017 0.000 1.358 249 I HN 0.540 nan 8.210 nan 0.000 0.467 250 M N 6.717 126.296 119.600 -0.035 0.000 2.664 250 M HA 0.172 4.653 4.480 0.002 0.000 0.332 250 M C 0.196 176.463 176.300 -0.054 0.000 1.354 250 M CA -0.305 54.942 55.300 -0.089 0.000 1.399 250 M CB 0.150 32.641 32.600 -0.182 0.000 1.224 250 M HN 0.587 nan 8.290 nan 0.000 0.479 251 T N -0.963 113.577 114.554 -0.023 0.000 2.849 251 T HA 0.297 4.649 4.350 0.002 0.000 0.284 251 T C 0.805 175.469 174.700 -0.059 0.000 1.004 251 T CA -0.752 61.358 62.100 0.016 0.000 1.021 251 T CB 0.709 69.615 68.868 0.063 0.000 1.013 251 T HN 0.714 nan 8.240 nan 0.000 0.527 252 N N 0.653 119.305 118.700 -0.079 0.000 2.735 252 N HA -0.142 4.600 4.740 0.002 0.000 0.248 252 N C -0.804 174.638 175.510 -0.114 0.000 1.083 252 N CA 0.882 53.870 53.050 -0.104 0.000 0.703 252 N CB -0.785 37.658 38.487 -0.074 0.000 1.005 252 N HN 0.748 nan 8.380 nan 0.000 0.550 253 E N 0.377 120.505 120.200 -0.120 0.000 2.331 253 E HA 0.473 4.824 4.350 0.002 0.000 0.275 253 E C -0.793 175.847 176.600 0.066 0.000 0.895 253 E CA -0.602 55.728 56.400 -0.116 0.000 0.753 253 E CB 2.251 31.690 29.700 -0.434 0.000 1.216 253 E HN 0.193 nan 8.360 nan 0.000 0.434 254 N N 1.778 120.634 118.700 0.259 0.000 2.287 254 N HA 0.413 5.154 4.740 0.002 0.000 0.289 254 N C -3.032 172.650 175.510 0.286 0.000 1.066 254 N CA -1.801 51.406 53.050 0.261 0.000 0.841 254 N CB 2.251 40.784 38.487 0.077 0.000 1.599 254 N HN -0.002 nan 8.380 nan 0.000 0.476 255 P HA 0.220 nan 4.420 nan 0.000 0.271 255 P C -0.605 176.610 177.300 -0.141 0.000 1.220 255 P CA -0.021 62.906 63.100 -0.288 0.000 0.768 255 P CB 1.197 32.697 31.700 -0.333 0.000 0.848 256 A N 3.755 126.482 122.820 -0.155 0.000 2.167 256 A HA 0.180 4.502 4.320 0.002 0.000 0.208 256 A C 0.646 178.178 177.584 -0.087 0.000 1.198 256 A CA 0.951 52.941 52.037 -0.079 0.000 0.863 256 A CB -0.009 18.970 19.000 -0.034 0.000 0.904 256 A HN 0.475 nan 8.150 nan 0.000 0.484 257 K N -0.701 119.619 120.400 -0.134 0.000 2.562 257 K HA 0.550 4.871 4.320 0.002 0.000 0.267 257 K C -2.236 174.290 176.600 -0.124 0.000 0.938 257 K CA -0.425 55.807 56.287 -0.091 0.000 0.840 257 K CB 2.252 34.723 32.500 -0.048 0.000 1.390 257 K HN -0.061 nan 8.250 nan 0.000 0.428 258 V N 2.641 122.523 119.914 -0.054 0.000 2.531 258 V HA 0.451 4.572 4.120 0.002 0.000 0.301 258 V C -0.734 175.417 176.094 0.095 0.000 1.034 258 V CA -0.692 61.594 62.300 -0.024 0.000 0.865 258 V CB 1.681 33.496 31.823 -0.012 0.000 0.995 258 V HN 0.881 nan 8.190 nan 0.000 0.424 259 S N 4.724 120.468 115.700 0.072 0.000 2.568 259 S HA 0.717 5.188 4.470 0.002 0.000 0.302 259 S C -0.649 173.889 174.600 -0.103 0.000 1.082 259 S CA -0.779 57.451 58.200 0.050 0.000 1.009 259 S CB 1.971 65.203 63.200 0.053 0.000 1.069 259 S HN 0.595 nan 8.310 nan 0.000 0.500 260 L N 2.815 123.821 121.223 -0.362 0.000 2.313 260 L HA 0.273 4.614 4.340 0.002 0.000 0.282 260 L C -0.313 176.439 176.870 -0.196 0.000 1.092 260 L CA -0.484 54.101 54.840 -0.425 0.000 0.831 260 L CB 0.283 41.941 42.059 -0.668 0.000 1.159 260 L HN 0.704 nan 8.230 nan 0.000 0.442 261 N N 1.785 120.406 118.700 -0.133 0.000 2.482 261 N HA -0.017 4.725 4.740 0.002 0.000 0.260 261 N C 1.156 176.613 175.510 -0.089 0.000 1.236 261 N CA 0.184 53.177 53.050 -0.096 0.000 0.938 261 N CB 1.372 39.818 38.487 -0.070 0.000 1.128 261 N HN 0.606 nan 8.380 nan 0.000 0.448 262 T N -0.896 113.615 114.554 -0.071 0.000 2.803 262 T HA -0.201 4.151 4.350 0.002 0.000 0.269 262 T C 0.895 175.567 174.700 -0.047 0.000 1.052 262 T CA 1.643 63.710 62.100 -0.055 0.000 1.136 262 T CB -0.227 68.615 68.868 -0.043 0.000 0.864 262 T HN 0.629 nan 8.240 nan 0.000 0.467 263 D N -0.075 120.297 120.400 -0.046 0.000 2.349 263 D HA 0.231 4.873 4.640 0.002 0.000 0.224 263 D C 1.633 177.909 176.300 -0.039 0.000 1.029 263 D CA 0.852 54.830 54.000 -0.036 0.000 0.879 263 D CB -0.779 40.001 40.800 -0.032 0.000 0.906 263 D HN 0.670 nan 8.370 nan 0.000 0.528 264 G N -0.112 108.657 108.800 -0.052 0.000 2.194 264 G HA2 -0.285 3.676 3.960 0.002 0.000 0.236 264 G HA3 -0.285 3.676 3.960 0.002 0.000 0.236 264 G C 0.511 175.375 174.900 -0.060 0.000 0.987 264 G CA 0.389 45.456 45.100 -0.054 0.000 0.635 264 G HN 0.820 nan 8.290 nan 0.000 0.520 265 S N -0.593 115.073 115.700 -0.056 0.000 2.626 265 S HA 0.730 5.202 4.470 0.002 0.000 0.257 265 S C -0.098 174.467 174.600 -0.057 0.000 1.288 265 S CA 0.258 58.426 58.200 -0.053 0.000 0.980 265 S CB 1.759 64.937 63.200 -0.038 0.000 0.975 265 S HN 0.344 nan 8.310 nan 0.000 0.577 266 K N 0.150 120.526 120.400 -0.040 0.000 2.397 266 K HA 0.415 4.736 4.320 0.002 0.000 0.253 266 K C -1.542 175.069 176.600 0.018 0.000 0.932 266 K CA -0.400 55.868 56.287 -0.031 0.000 0.795 266 K CB 1.334 33.808 32.500 -0.044 0.000 1.159 266 K HN 0.776 nan 8.250 nan 0.000 0.424 267 H N 1.876 120.899 119.070 -0.077 0.000 2.623 267 H HA 0.455 5.012 4.556 0.003 0.000 0.299 267 H C -1.118 174.155 175.328 -0.091 0.000 1.052 267 H CA -0.547 55.462 56.048 -0.067 0.000 1.231 267 H CB 0.497 30.226 29.762 -0.055 0.000 1.389 267 H HN 0.216 nan 8.280 nan 0.000 0.469 268 V N 5.760 125.442 119.914 -0.387 0.000 2.394 268 V HA 0.276 4.397 4.120 0.002 0.000 0.282 268 V C 0.172 175.922 176.094 -0.573 0.000 1.031 268 V CA -0.492 61.534 62.300 -0.456 0.000 0.881 268 V CB 1.516 33.038 31.823 -0.502 0.000 0.982 268 V HN 0.860 nan 8.190 nan 0.000 0.451 269 T N 5.884 120.160 114.554 -0.463 0.000 2.794 269 T HA 0.629 4.980 4.350 0.002 0.000 0.280 269 T C -0.443 174.057 174.700 -0.333 0.000 0.987 269 T CA -0.085 61.836 62.100 -0.299 0.000 0.993 269 T CB 0.698 69.485 68.868 -0.135 0.000 0.939 269 T HN 0.268 nan 8.240 nan 0.000 0.449 270 F N 0.935 120.840 119.950 -0.076 0.000 2.380 270 F HA 0.336 4.866 4.527 0.005 0.000 0.321 270 F C 1.917 177.692 175.800 -0.041 0.000 1.103 270 F CA -0.801 57.166 58.000 -0.055 0.000 1.067 270 F CB 0.775 39.743 39.000 -0.054 0.000 1.265 270 F HN 0.636 nan 8.300 nan 0.000 0.517 271 E N -0.019 120.290 120.200 0.182 0.000 2.204 271 E HA -0.162 4.190 4.350 0.002 0.000 0.195 271 E C 1.945 178.588 176.600 0.072 0.000 0.990 271 E CA 1.474 57.924 56.400 0.084 0.000 0.821 271 E CB -0.100 29.633 29.700 0.056 0.000 0.750 271 E HN 0.609 nan 8.360 nan 0.000 0.477 272 S N -0.949 114.805 115.700 0.090 0.000 2.555 272 S HA 0.054 4.525 4.470 0.002 0.000 0.230 272 S C 1.699 176.328 174.600 0.047 0.000 0.978 272 S CA 0.561 58.787 58.200 0.044 0.000 0.934 272 S CB 0.271 63.475 63.200 0.006 0.000 0.766 272 S HN 0.413 nan 8.310 nan 0.000 0.533 273 G N 0.994 109.840 108.800 0.076 0.000 2.234 273 G HA2 -0.306 3.655 3.960 0.002 0.000 0.235 273 G HA3 -0.306 3.655 3.960 0.002 0.000 0.235 273 G C 0.090 175.041 174.900 0.084 0.000 0.997 273 G CA 0.167 45.305 45.100 0.064 0.000 0.623 273 G HN 0.746 nan 8.290 nan 0.000 0.514 274 K N 1.771 122.236 120.400 0.107 0.000 2.380 274 K HA 0.469 4.790 4.320 0.002 0.000 0.267 274 K C 0.816 177.562 176.600 0.244 0.000 0.990 274 K CA 0.900 57.261 56.287 0.122 0.000 0.946 274 K CB 0.251 32.760 32.500 0.014 0.000 0.937 274 K HN 0.492 nan 8.250 nan 0.000 0.491 275 T N 0.862 115.508 114.554 0.154 0.000 2.916 275 T HA 0.667 5.018 4.350 0.002 0.000 0.292 275 T C -1.232 173.528 174.700 0.100 0.000 1.064 275 T CA -1.076 61.052 62.100 0.047 0.000 1.011 275 T CB 1.459 70.235 68.868 -0.154 0.000 1.152 275 T HN 0.405 nan 8.240 nan 0.000 0.510 276 L N 0.641 121.876 121.223 0.019 0.000 2.505 276 L HA 0.575 4.916 4.340 0.002 0.000 0.259 276 L C -1.961 174.903 176.870 -0.009 0.000 0.952 276 L CA -0.387 54.494 54.840 0.068 0.000 0.840 276 L CB 2.401 44.580 42.059 0.199 0.000 1.358 276 L HN 0.796 nan 8.230 nan 0.000 0.409 277 D N 3.543 123.966 120.400 0.039 0.000 2.233 277 D HA 0.660 5.301 4.640 0.002 0.000 0.240 277 D C -0.591 175.712 176.300 0.006 0.000 1.074 277 D CA 0.180 54.207 54.000 0.045 0.000 0.838 277 D CB 2.176 43.022 40.800 0.076 0.000 1.124 277 D HN 0.473 nan 8.370 nan 0.000 0.475 278 V N -0.623 119.278 119.914 -0.021 0.000 3.160 278 V HA 0.435 4.557 4.120 0.002 0.000 0.310 278 V C 0.312 176.364 176.094 -0.070 0.000 1.181 278 V CA -0.755 61.514 62.300 -0.051 0.000 1.047 278 V CB 2.449 34.235 31.823 -0.062 0.000 1.068 278 V HN 0.275 nan 8.190 nan 0.000 0.441 279 D N 0.094 120.433 120.400 -0.102 0.000 2.240 279 D HA 0.180 4.821 4.640 0.002 0.000 0.206 279 D C 0.283 176.506 176.300 -0.128 0.000 0.963 279 D CA 1.351 55.286 54.000 -0.109 0.000 0.863 279 D CB 1.205 41.930 40.800 -0.125 0.000 0.973 279 D HN 0.374 nan 8.370 nan 0.000 0.501 280 V N 1.088 120.898 119.914 -0.173 0.000 2.841 280 V HA 0.269 4.390 4.120 0.002 0.000 0.310 280 V C -0.429 175.563 176.094 -0.171 0.000 1.090 280 V CA -0.823 61.365 62.300 -0.187 0.000 0.930 280 V CB 3.084 34.725 31.823 -0.302 0.000 1.014 280 V HN -0.271 nan 8.190 nan 0.000 0.425 281 V N 5.024 124.864 119.914 -0.124 0.000 2.326 281 V HA 0.448 4.569 4.120 0.002 0.000 0.281 281 V C -0.082 175.950 176.094 -0.104 0.000 1.015 281 V CA -0.266 61.972 62.300 -0.102 0.000 0.823 281 V CB 1.448 33.223 31.823 -0.081 0.000 1.009 281 V HN 0.890 nan 8.190 nan 0.000 0.436 282 M N 6.039 125.575 119.600 -0.106 0.000 2.063 282 M HA 0.481 4.962 4.480 0.002 0.000 0.348 282 M C -0.558 175.691 176.300 -0.086 0.000 1.180 282 M CA -0.476 54.757 55.300 -0.112 0.000 1.059 282 M CB 0.911 33.450 32.600 -0.101 0.000 1.544 282 M HN 0.455 nan 8.290 nan 0.000 0.447 283 M N 4.163 123.705 119.600 -0.096 0.000 2.194 283 M HA 0.241 4.722 4.480 0.002 0.000 0.347 283 M C 0.036 176.282 176.300 -0.091 0.000 1.439 283 M CA 0.162 55.419 55.300 -0.073 0.000 1.131 283 M CB 0.402 32.961 32.600 -0.069 0.000 1.733 283 M HN 0.779 nan 8.290 nan 0.000 0.467 284 A N 4.770 127.554 122.820 -0.060 0.000 2.959 284 A HA 0.375 4.696 4.320 0.002 0.000 0.280 284 A C 0.909 178.475 177.584 -0.031 0.000 0.953 284 A CA -0.419 51.572 52.037 -0.078 0.000 1.047 284 A CB -0.462 18.480 19.000 -0.096 0.000 1.147 284 A HN 0.922 nan 8.150 nan 0.000 0.489 285 I N -4.130 116.440 120.570 -0.000 0.000 3.603 285 I HA 0.568 4.739 4.170 0.002 0.000 0.297 285 I C 0.739 176.890 176.117 0.057 0.000 1.269 285 I CA 0.447 61.777 61.300 0.050 0.000 1.361 285 I CB 0.433 38.467 38.000 0.057 0.000 1.063 285 I HN 0.311 nan 8.210 nan 0.000 0.448 286 G N 0.780 109.599 108.800 0.032 0.000 2.328 286 G HA2 0.497 4.459 3.960 0.002 0.000 0.295 286 G HA3 0.497 4.459 3.960 0.002 0.000 0.295 286 G C -1.664 173.264 174.900 0.046 0.000 1.413 286 G CA -1.087 44.046 45.100 0.055 0.000 0.817 286 G HN 0.119 nan 8.290 nan 0.000 0.546 287 R N -0.560 119.988 120.500 0.081 0.000 2.628 287 R HA 0.654 4.996 4.340 0.002 0.000 0.288 287 R C -0.302 176.075 176.300 0.128 0.000 0.980 287 R CA -0.806 55.354 56.100 0.100 0.000 0.891 287 R CB 2.282 32.653 30.300 0.118 0.000 1.188 287 R HN 0.740 nan 8.270 nan 0.000 0.450 288 I N -1.031 119.634 120.570 0.157 0.000 2.693 288 I HA 0.652 4.824 4.170 0.002 0.000 0.303 288 I C -2.581 173.640 176.117 0.173 0.000 1.025 288 I CA -3.236 58.155 61.300 0.151 0.000 1.086 288 I CB 2.151 40.234 38.000 0.139 0.000 1.268 288 I HN 0.274 nan 8.210 nan 0.000 0.440 289 P HA 0.146 nan 4.420 nan 0.000 0.268 289 P C -0.929 176.445 177.300 0.123 0.000 1.204 289 P CA -0.174 63.002 63.100 0.125 0.000 0.768 289 P CB 0.437 32.193 31.700 0.093 0.000 0.842 290 R N 2.160 122.735 120.500 0.126 0.000 3.701 290 R HA 0.120 4.461 4.340 0.002 0.000 0.210 290 R C 0.864 177.196 176.300 0.053 0.000 1.598 290 R CA 0.180 56.334 56.100 0.089 0.000 1.427 290 R CB -0.595 29.762 30.300 0.096 0.000 1.339 290 R HN 0.536 nan 8.270 nan 0.000 0.720 291 T N -2.313 112.268 114.554 0.045 0.000 3.022 291 T HA 0.012 4.363 4.350 0.002 0.000 0.250 291 T C 1.406 176.116 174.700 0.017 0.000 1.060 291 T CA -0.042 62.078 62.100 0.035 0.000 1.013 291 T CB 0.085 68.976 68.868 0.038 0.000 0.982 291 T HN 0.276 nan 8.240 nan 0.000 0.508 292 N N 1.845 120.546 118.700 0.002 0.000 2.309 292 N HA -0.079 4.663 4.740 0.002 0.000 0.182 292 N C 0.379 175.872 175.510 -0.028 0.000 1.018 292 N CA 1.175 54.216 53.050 -0.016 0.000 0.876 292 N CB 0.008 38.476 38.487 -0.032 0.000 0.972 292 N HN 0.491 nan 8.380 nan 0.000 0.434 293 D N -0.010 120.380 120.400 -0.016 0.000 2.395 293 D HA 0.103 4.745 4.640 0.002 0.000 0.213 293 D C 1.469 177.782 176.300 0.022 0.000 1.110 293 D CA -0.132 53.858 54.000 -0.016 0.000 0.835 293 D CB 0.560 41.365 40.800 0.009 0.000 0.965 293 D HN 0.264 nan 8.370 nan 0.000 0.505 294 L N 0.338 121.573 121.223 0.021 0.000 2.492 294 L HA -0.023 4.318 4.340 0.002 0.000 0.223 294 L C 0.215 177.090 176.870 0.008 0.000 1.132 294 L CA 0.332 55.186 54.840 0.022 0.000 0.850 294 L CB -0.085 41.989 42.059 0.024 0.000 0.966 294 L HN -0.134 nan 8.230 nan 0.000 0.454 295 Q N -0.002 119.797 119.800 -0.002 0.000 2.452 295 Q HA -0.211 4.130 4.340 0.002 0.000 0.318 295 Q C 0.880 176.876 176.000 -0.006 0.000 1.386 295 Q CA 0.636 56.434 55.803 -0.009 0.000 0.872 295 Q CB -2.115 26.616 28.738 -0.012 0.000 1.151 295 Q HN 0.508 nan 8.270 nan 0.000 0.417 296 L N -1.890 119.331 121.223 -0.002 0.000 2.465 296 L HA -0.052 4.289 4.340 0.002 0.000 0.224 296 L C 2.163 179.030 176.870 -0.005 0.000 1.145 296 L CA 1.113 55.952 54.840 -0.002 0.000 0.834 296 L CB -0.192 41.869 42.059 0.004 0.000 0.944 296 L HN 0.471 nan 8.230 nan 0.000 0.451 297 G N -0.032 108.764 108.800 -0.007 0.000 2.443 297 G HA2 -0.223 3.739 3.960 0.002 0.000 0.219 297 G HA3 -0.223 3.739 3.960 0.002 0.000 0.219 297 G C 1.323 176.217 174.900 -0.010 0.000 1.131 297 G CA 0.273 45.369 45.100 -0.008 0.000 0.775 297 G HN 0.322 nan 8.290 nan 0.000 0.547 298 N N 0.176 118.870 118.700 -0.011 0.000 2.348 298 N HA -0.109 4.633 4.740 0.002 0.000 0.185 298 N C 2.060 177.562 175.510 -0.014 0.000 1.019 298 N CA 1.590 54.633 53.050 -0.013 0.000 0.880 298 N CB 0.108 38.587 38.487 -0.013 0.000 0.965 298 N HN 0.467 nan 8.380 nan 0.000 0.437 299 V N -5.651 114.254 119.914 -0.014 0.000 3.398 299 V HA 0.525 4.646 4.120 0.002 0.000 0.298 299 V C 0.988 177.071 176.094 -0.018 0.000 1.496 299 V CA 0.336 62.626 62.300 -0.018 0.000 1.044 299 V CB 0.101 31.911 31.823 -0.022 0.000 0.880 299 V HN 0.120 nan 8.190 nan 0.000 0.443 300 G N 1.242 110.034 108.800 -0.013 0.000 2.221 300 G HA2 -0.203 3.758 3.960 0.002 0.000 0.265 300 G HA3 -0.203 3.758 3.960 0.002 0.000 0.265 300 G C 0.071 174.965 174.900 -0.011 0.000 1.041 300 G CA 0.295 45.389 45.100 -0.011 0.000 0.807 300 G HN 0.956 nan 8.290 nan 0.000 0.502 301 V N 1.036 120.944 119.914 -0.011 0.000 2.529 301 V HA 0.203 4.324 4.120 0.002 0.000 0.292 301 V C 1.085 177.179 176.094 0.000 0.000 1.028 301 V CA 0.097 62.392 62.300 -0.009 0.000 1.074 301 V CB 1.437 33.255 31.823 -0.008 0.000 0.958 301 V HN 0.351 nan 8.190 nan 0.000 0.481 302 K N 5.372 125.774 120.400 0.003 0.000 2.234 302 K HA 0.462 4.783 4.320 0.002 0.000 0.282 302 K C -0.705 175.904 176.600 0.014 0.000 1.039 302 K CA -0.394 55.898 56.287 0.007 0.000 0.928 302 K CB 1.003 33.507 32.500 0.007 0.000 1.039 302 K HN 0.530 nan 8.250 nan 0.000 0.470 303 L N 2.619 123.851 121.223 0.015 0.000 2.343 303 L HA 0.285 4.626 4.340 0.002 0.000 0.275 303 L C 1.081 177.962 176.870 0.018 0.000 1.056 303 L CA -0.725 54.127 54.840 0.020 0.000 0.804 303 L CB 1.533 43.604 42.059 0.020 0.000 1.203 303 L HN 0.754 nan 8.230 nan 0.000 0.440 304 T N -1.747 112.819 114.554 0.021 0.000 2.816 304 T HA 0.262 4.614 4.350 0.002 0.000 0.282 304 T C -1.815 172.896 174.700 0.018 0.000 0.993 304 T CA -1.533 60.578 62.100 0.018 0.000 0.994 304 T CB 1.094 69.972 68.868 0.017 0.000 1.025 304 T HN 0.356 nan 8.240 nan 0.000 0.529 305 P HA -0.029 nan 4.420 nan 0.000 0.216 305 P C 1.279 178.592 177.300 0.021 0.000 1.150 305 P CA 1.000 64.109 63.100 0.017 0.000 0.837 305 P CB 0.013 31.722 31.700 0.014 0.000 0.786 306 K N -1.795 118.619 120.400 0.023 0.000 2.147 306 K HA 0.042 4.363 4.320 0.002 0.000 0.205 306 K C 1.612 178.233 176.600 0.035 0.000 1.049 306 K CA 1.629 57.933 56.287 0.029 0.000 0.936 306 K CB -0.772 31.745 32.500 0.028 0.000 0.722 306 K HN 0.283 nan 8.250 nan 0.000 0.446 307 G N -1.480 107.340 108.800 0.034 0.000 2.260 307 G HA2 -0.132 3.830 3.960 0.002 0.000 0.179 307 G HA3 -0.132 3.830 3.960 0.002 0.000 0.179 307 G C 0.365 175.292 174.900 0.044 0.000 1.002 307 G CA -0.390 44.734 45.100 0.039 0.000 0.677 307 G HN 0.543 nan 8.290 nan 0.000 0.486 308 G N -0.044 108.782 108.800 0.043 0.000 2.503 308 G HA2 0.567 4.528 3.960 0.002 0.000 0.257 308 G HA3 0.567 4.528 3.960 0.002 0.000 0.257 308 G C 0.469 175.393 174.900 0.040 0.000 1.214 308 G CA 0.183 45.311 45.100 0.046 0.000 0.839 308 G HN 0.920 nan 8.290 nan 0.000 0.559 309 V N 1.583 121.524 119.914 0.045 0.000 2.540 309 V HA -0.007 4.114 4.120 0.002 0.000 0.297 309 V C 0.916 177.034 176.094 0.039 0.000 1.024 309 V CA 0.190 62.515 62.300 0.042 0.000 1.105 309 V CB 0.809 32.662 31.823 0.050 0.000 0.938 309 V HN 0.824 nan 8.190 nan 0.000 0.482 310 Q N 3.924 123.743 119.800 0.031 0.000 2.311 310 Q HA 0.424 4.766 4.340 0.002 0.000 0.272 310 Q C -0.554 175.471 176.000 0.040 0.000 1.012 310 Q CA -0.200 55.620 55.803 0.030 0.000 0.891 310 Q CB 1.091 29.843 28.738 0.024 0.000 1.201 310 Q HN 0.801 nan 8.270 nan 0.000 0.391 311 V N 0.659 120.598 119.914 0.043 0.000 3.078 311 V HA 0.562 4.683 4.120 0.002 0.000 0.311 311 V C -0.800 175.330 176.094 0.060 0.000 1.138 311 V CA -1.122 61.217 62.300 0.065 0.000 1.007 311 V CB 1.905 33.778 31.823 0.082 0.000 1.045 311 V HN 0.918 nan 8.190 nan 0.000 0.432 312 D N 0.400 120.855 120.400 0.091 0.000 2.506 312 D HA 0.277 4.919 4.640 0.002 0.000 0.272 312 D C 0.716 177.063 176.300 0.078 0.000 1.214 312 D CA -0.321 53.736 54.000 0.096 0.000 1.067 312 D CB 0.596 41.485 40.800 0.149 0.000 1.117 312 D HN 0.680 nan 8.370 nan 0.000 0.578 313 E N -1.373 118.846 120.200 0.031 0.000 2.333 313 E HA -0.089 4.262 4.350 0.002 0.000 0.198 313 E C 0.718 177.150 176.600 -0.281 0.000 1.007 313 E CA 0.729 57.045 56.400 -0.139 0.000 0.845 313 E CB -0.308 29.209 29.700 -0.305 0.000 0.766 313 E HN 0.385 nan 8.360 nan 0.000 0.507 314 F N -0.363 119.626 119.950 0.065 0.000 2.664 314 F HA 0.186 4.715 4.527 0.003 0.000 0.303 314 F C 0.734 176.574 175.800 0.065 0.000 1.092 314 F CA -0.074 57.954 58.000 0.047 0.000 1.305 314 F CB 0.663 39.681 39.000 0.031 0.000 1.054 314 F HN -0.255 nan 8.300 nan 0.000 0.565 315 S N -0.142 115.673 115.700 0.191 0.000 3.315 315 S HA -0.191 4.281 4.470 0.002 0.000 0.283 315 S C 0.347 175.122 174.600 0.291 0.000 1.279 315 S CA 0.138 58.453 58.200 0.191 0.000 0.984 315 S CB -1.309 61.979 63.200 0.147 0.000 1.184 315 S HN 0.409 nan 8.310 nan 0.000 0.653 316 R N 2.186 122.859 120.500 0.288 0.000 2.312 316 R HA 0.444 4.786 4.340 0.002 0.000 0.311 316 R C 1.015 177.387 176.300 0.119 0.000 1.004 316 R CA 0.119 56.381 56.100 0.270 0.000 0.902 316 R CB 0.844 31.294 30.300 0.251 0.000 1.073 316 R HN 0.481 nan 8.270 nan 0.000 0.457 317 T N -1.297 113.278 114.554 0.035 0.000 2.698 317 T HA -0.029 4.322 4.350 0.002 0.000 0.295 317 T C 1.198 175.894 174.700 -0.007 0.000 1.007 317 T CA -0.312 61.792 62.100 0.007 0.000 0.980 317 T CB 0.420 69.272 68.868 -0.026 0.000 1.036 317 T HN 0.767 nan 8.240 nan 0.000 0.526 318 N N -0.855 117.841 118.700 -0.006 0.000 2.520 318 N HA -0.011 4.730 4.740 0.002 0.000 0.185 318 N C 0.021 175.514 175.510 -0.029 0.000 1.068 318 N CA 0.044 53.088 53.050 -0.009 0.000 0.911 318 N CB -0.171 38.314 38.487 -0.004 0.000 0.961 318 N HN 0.324 nan 8.380 nan 0.000 0.446 319 V N 1.800 121.683 119.914 -0.052 0.000 2.439 319 V HA 0.325 4.446 4.120 0.002 0.000 0.282 319 V C -2.083 173.941 176.094 -0.116 0.000 1.039 319 V CA -1.987 60.270 62.300 -0.073 0.000 0.913 319 V CB 1.261 33.040 31.823 -0.073 0.000 0.983 319 V HN 0.115 nan 8.190 nan 0.000 0.460 320 P HA 0.251 nan 4.420 nan 0.000 0.271 320 P C 0.138 177.328 177.300 -0.183 0.000 1.216 320 P CA 0.010 63.043 63.100 -0.112 0.000 0.776 320 P CB 0.156 31.819 31.700 -0.062 0.000 0.881 321 N N -0.860 117.678 118.700 -0.269 0.000 2.936 321 N HA -0.182 4.559 4.740 0.002 0.000 0.236 321 N C -0.482 174.675 175.510 -0.589 0.000 0.930 321 N CA 0.658 53.516 53.050 -0.319 0.000 0.966 321 N CB -1.741 36.659 38.487 -0.146 0.000 1.090 321 N HN 0.407 nan 8.380 nan 0.000 0.592 322 I N 0.953 121.144 120.570 -0.633 0.000 2.354 322 I HA 0.370 4.541 4.170 0.002 0.000 0.292 322 I C -0.462 175.272 176.117 -0.639 0.000 0.989 322 I CA -0.719 60.289 61.300 -0.486 0.000 1.188 322 I CB 0.631 38.517 38.000 -0.190 0.000 1.342 322 I HN -0.049 nan 8.210 nan 0.000 0.457 323 Y N 4.173 124.515 120.300 0.070 0.000 2.570 323 Y HA 0.808 5.359 4.550 0.002 0.000 0.345 323 Y C 0.036 175.975 175.900 0.066 0.000 1.014 323 Y CA -1.178 56.962 58.100 0.066 0.000 1.063 323 Y CB 1.838 40.336 38.460 0.064 0.000 1.272 323 Y HN 0.534 nan 8.280 nan 0.000 0.477 324 A N 2.629 125.587 122.820 0.229 0.000 2.398 324 A HA 0.857 5.178 4.320 0.002 0.000 0.301 324 A C -1.030 176.641 177.584 0.146 0.000 1.041 324 A CA -0.630 51.500 52.037 0.156 0.000 0.711 324 A CB 0.721 19.786 19.000 0.109 0.000 1.240 324 A HN 0.779 nan 8.150 nan 0.000 0.420 325 I N -0.601 120.048 120.570 0.131 0.000 3.108 325 I HA 0.972 5.144 4.170 0.002 0.000 0.312 325 I C 0.556 176.740 176.117 0.111 0.000 1.095 325 I CA -0.430 60.940 61.300 0.117 0.000 1.000 325 I CB 1.934 39.999 38.000 0.108 0.000 1.229 325 I HN 1.734 nan 8.210 nan 0.000 0.454 326 G N 2.413 111.280 108.800 0.112 0.000 2.584 326 G HA2 -0.231 3.730 3.960 0.002 0.000 0.229 326 G HA3 -0.231 3.730 3.960 0.002 0.000 0.229 326 G C -0.067 174.900 174.900 0.110 0.000 1.320 326 G CA 0.492 45.660 45.100 0.113 0.000 0.891 326 G HN 0.810 nan 8.290 nan 0.000 0.573 327 D N -0.297 120.174 120.400 0.119 0.000 2.221 327 D HA -0.059 4.582 4.640 0.002 0.000 0.204 327 D C 2.296 178.664 176.300 0.114 0.000 0.982 327 D CA 1.026 55.099 54.000 0.123 0.000 0.857 327 D CB -0.074 40.815 40.800 0.148 0.000 0.934 327 D HN 0.457 nan 8.370 nan 0.000 0.475 328 I N 0.891 121.527 120.570 0.109 0.000 2.567 328 I HA -0.222 3.949 4.170 0.002 0.000 0.257 328 I C 1.619 177.785 176.117 0.081 0.000 1.184 328 I CA 1.330 62.688 61.300 0.097 0.000 1.451 328 I CB -0.023 38.032 38.000 0.092 0.000 1.089 328 I HN 0.069 nan 8.210 nan 0.000 0.441 329 T N -3.203 111.397 114.554 0.077 0.000 3.129 329 T HA -0.017 4.335 4.350 0.002 0.000 0.251 329 T C 0.879 175.603 174.700 0.041 0.000 1.117 329 T CA 0.409 62.543 62.100 0.057 0.000 1.034 329 T CB -0.228 68.672 68.868 0.054 0.000 0.968 329 T HN 0.404 nan 8.240 nan 0.000 0.526 330 D N 0.509 120.944 120.400 0.057 0.000 2.723 330 D HA -0.170 4.471 4.640 0.002 0.000 0.236 330 D C 0.531 176.848 176.300 0.028 0.000 1.138 330 D CA 0.758 54.790 54.000 0.054 0.000 0.676 330 D CB -1.073 39.758 40.800 0.051 0.000 1.069 330 D HN 0.681 nan 8.370 nan 0.000 0.430 331 R N -0.772 119.738 120.500 0.016 0.000 1.836 331 R HA 0.475 4.817 4.340 0.002 0.000 0.128 331 R C 0.198 176.505 176.300 0.013 0.000 2.038 331 R CA -0.431 55.653 56.100 -0.027 0.000 1.737 331 R CB 0.187 30.410 30.300 -0.128 0.000 1.399 331 R HN 0.110 nan 8.270 nan 0.000 0.485 332 L N 3.375 124.618 121.223 0.033 0.000 2.268 332 L HA 0.354 4.696 4.340 0.002 0.000 0.289 332 L C -0.298 176.626 176.870 0.090 0.000 1.064 332 L CA -0.073 54.809 54.840 0.069 0.000 0.824 332 L CB 1.382 43.505 42.059 0.107 0.000 1.202 332 L HN 0.500 nan 8.230 nan 0.000 0.433 333 M N 6.370 126.029 119.600 0.098 0.000 3.237 333 M HA 0.324 4.806 4.480 0.002 0.000 0.266 333 M C -0.834 175.532 176.300 0.110 0.000 1.456 333 M CA 0.383 55.760 55.300 0.127 0.000 1.593 333 M CB -0.271 32.431 32.600 0.170 0.000 1.129 333 M HN 0.458 nan 8.290 nan 0.000 0.547 334 L N -0.101 121.175 121.223 0.089 0.000 2.422 334 L HA 0.391 4.733 4.340 0.002 0.000 0.264 334 L C 1.147 178.063 176.870 0.077 0.000 0.984 334 L CA -0.521 54.356 54.840 0.063 0.000 0.819 334 L CB 2.295 44.370 42.059 0.028 0.000 1.330 334 L HN 0.268 nan 8.230 nan 0.000 0.410 335 T N 1.111 115.710 114.554 0.076 0.000 2.746 335 T HA -0.046 4.305 4.350 0.002 0.000 0.267 335 T C -1.144 173.590 174.700 0.056 0.000 1.039 335 T CA 1.717 63.862 62.100 0.075 0.000 1.142 335 T CB -0.363 68.550 68.868 0.076 0.000 0.866 335 T HN 0.447 nan 8.240 nan 0.000 0.444 336 P HA 0.091 nan 4.420 nan 0.000 0.229 336 P C 1.378 178.691 177.300 0.023 0.000 1.160 336 P CA 0.344 63.461 63.100 0.029 0.000 0.777 336 P CB -0.009 31.704 31.700 0.023 0.000 0.814 337 V N 0.357 120.291 119.914 0.033 0.000 2.302 337 V HA -0.174 3.947 4.120 0.002 0.000 0.243 337 V C 2.479 178.603 176.094 0.050 0.000 1.036 337 V CA 2.071 64.390 62.300 0.032 0.000 1.020 337 V CB -1.637 30.226 31.823 0.067 0.000 0.657 337 V HN 0.073 nan 8.190 nan 0.000 0.453 338 A N 0.091 122.954 122.820 0.073 0.000 1.927 338 A HA -0.252 4.070 4.320 0.002 0.000 0.220 338 A C 2.193 179.815 177.584 0.062 0.000 1.185 338 A CA 2.281 54.366 52.037 0.080 0.000 0.639 338 A CB -0.643 18.412 19.000 0.091 0.000 0.820 338 A HN 0.508 nan 8.150 nan 0.000 0.451 339 I N -0.371 120.228 120.570 0.048 0.000 2.179 339 I HA -0.271 3.901 4.170 0.002 0.000 0.242 339 I C 2.591 178.725 176.117 0.029 0.000 1.088 339 I CA 1.547 62.869 61.300 0.036 0.000 1.357 339 I CB -0.504 37.509 38.000 0.022 0.000 1.051 339 I HN 0.497 nan 8.210 nan 0.000 0.409 340 N N 1.204 119.912 118.700 0.013 0.000 2.069 340 N HA -0.240 4.501 4.740 0.002 0.000 0.191 340 N C 1.704 177.212 175.510 -0.003 0.000 1.031 340 N CA 1.765 54.811 53.050 -0.006 0.000 0.852 340 N CB -0.035 38.429 38.487 -0.038 0.000 1.018 340 N HN 0.423 nan 8.380 nan 0.000 0.423 341 E N -0.549 119.655 120.200 0.007 0.000 2.118 341 E HA -0.138 4.213 4.350 0.002 0.000 0.195 341 E C 1.929 178.551 176.600 0.036 0.000 0.992 341 E CA 1.085 57.500 56.400 0.025 0.000 0.804 341 E CB -0.289 29.451 29.700 0.067 0.000 0.741 341 E HN 0.486 nan 8.360 nan 0.000 0.458 342 G N 0.987 109.816 108.800 0.049 0.000 2.403 342 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 342 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 342 G C 1.673 176.611 174.900 0.064 0.000 1.154 342 G CA 0.676 45.812 45.100 0.060 0.000 0.784 342 G HN 0.335 nan 8.290 nan 0.000 0.538 343 A N 1.317 124.174 122.820 0.062 0.000 1.873 343 A HA 0.312 4.633 4.320 0.002 0.000 0.215 343 A C 2.820 180.443 177.584 0.065 0.000 1.186 343 A CA 2.157 54.241 52.037 0.078 0.000 0.616 343 A CB -0.862 18.177 19.000 0.065 0.000 0.823 343 A HN 0.743 nan 8.150 nan 0.000 0.442 344 A N -0.371 122.469 122.820 0.034 0.000 1.908 344 A HA -0.077 4.244 4.320 0.002 0.000 0.218 344 A C 2.175 179.770 177.584 0.018 0.000 1.181 344 A CA 1.835 53.887 52.037 0.026 0.000 0.627 344 A CB -0.645 18.352 19.000 -0.005 0.000 0.818 344 A HN 0.812 nan 8.150 nan 0.000 0.445 345 L N -0.449 120.766 121.223 -0.012 0.000 2.027 345 L HA -0.060 4.281 4.340 0.002 0.000 0.206 345 L C 2.293 179.052 176.870 -0.184 0.000 1.074 345 L CA 1.920 56.697 54.840 -0.104 0.000 0.745 345 L CB -0.474 41.506 42.059 -0.133 0.000 0.898 345 L HN 0.104 nan 8.230 nan 0.000 0.433 346 V N 0.067 119.943 119.914 -0.064 0.000 2.515 346 V HA -0.212 3.909 4.120 0.002 0.000 0.250 346 V C 2.124 178.194 176.094 -0.040 0.000 1.058 346 V CA 1.722 64.027 62.300 0.008 0.000 1.064 346 V CB -0.745 31.211 31.823 0.222 0.000 0.675 346 V HN 0.484 nan 8.190 nan 0.000 0.461 347 D N -0.327 120.094 120.400 0.034 0.000 2.144 347 D HA -0.115 4.526 4.640 0.002 0.000 0.200 347 D C 2.274 178.512 176.300 -0.104 0.000 0.978 347 D CA 1.666 55.684 54.000 0.030 0.000 0.833 347 D CB -0.278 40.593 40.800 0.119 0.000 0.961 347 D HN 0.368 nan 8.370 nan 0.000 0.470 348 T N 0.391 114.879 114.554 -0.110 0.000 2.701 348 T HA -0.069 4.283 4.350 0.002 0.000 0.263 348 T C 2.255 176.778 174.700 -0.295 0.000 1.040 348 T CA 0.884 62.899 62.100 -0.141 0.000 1.147 348 T CB -0.284 68.547 68.868 -0.062 0.000 0.865 348 T HN -0.049 nan 8.240 nan 0.000 0.426 349 V N 0.499 120.127 119.914 -0.478 0.000 2.323 349 V HA -0.029 4.093 4.120 0.002 0.000 0.244 349 V C 1.724 177.293 176.094 -0.876 0.000 1.041 349 V CA 1.567 63.393 62.300 -0.790 0.000 1.025 349 V CB -0.580 30.489 31.823 -1.256 0.000 0.656 349 V HN 0.432 nan 8.190 nan 0.000 0.451 350 F N 0.157 119.825 119.950 -0.470 0.000 2.664 350 F HA 0.553 5.081 4.527 0.002 0.000 0.303 350 F C 1.128 176.407 175.800 -0.868 0.000 1.092 350 F CA -0.014 57.636 58.000 -0.583 0.000 1.305 350 F CB -0.314 38.339 39.000 -0.579 0.000 1.054 350 F HN 0.141 nan 8.300 nan 0.000 0.565 351 G N -0.574 107.884 108.800 -0.569 0.000 2.735 351 G HA2 0.203 4.164 3.960 0.002 0.000 0.301 351 G HA3 0.203 4.164 3.960 0.002 0.000 0.301 351 G C 0.340 175.168 174.900 -0.121 0.000 1.279 351 G CA -0.427 44.458 45.100 -0.360 0.000 1.019 351 G HN -0.136 nan 8.290 nan 0.000 0.497 352 N N -0.514 118.182 118.700 -0.007 0.000 2.062 352 N HA -0.052 4.689 4.740 0.002 0.000 0.191 352 N C 0.855 176.355 175.510 -0.016 0.000 1.042 352 N CA 0.923 53.972 53.050 -0.002 0.000 0.845 352 N CB -0.088 38.419 38.487 0.033 0.000 1.024 352 N HN 0.447 nan 8.380 nan 0.000 0.424 353 K N 1.700 122.107 120.400 0.012 0.000 2.263 353 K HA 0.271 4.592 4.320 0.002 0.000 0.282 353 K C -2.543 174.070 176.600 0.021 0.000 1.089 353 K CA -1.847 54.453 56.287 0.021 0.000 0.907 353 K CB 1.115 33.642 32.500 0.044 0.000 1.148 353 K HN -0.060 nan 8.250 nan 0.000 0.470 354 P HA 0.087 nan 4.420 nan 0.000 0.270 354 P C -1.205 176.200 177.300 0.175 0.000 1.227 354 P CA -0.193 62.941 63.100 0.056 0.000 0.788 354 P CB 0.612 32.281 31.700 -0.051 0.000 0.926 355 R N 0.389 121.075 120.500 0.309 0.000 2.647 355 R HA 0.214 4.555 4.340 0.002 0.000 0.260 355 R C -0.866 175.481 176.300 0.078 0.000 1.154 355 R CA -0.815 55.390 56.100 0.175 0.000 1.029 355 R CB 1.687 32.039 30.300 0.087 0.000 1.262 355 R HN 0.493 nan 8.270 nan 0.000 0.437 356 K N 1.137 121.467 120.400 -0.116 0.000 2.270 356 K HA 0.444 4.765 4.320 0.002 0.000 0.255 356 K C -0.549 175.930 176.600 -0.202 0.000 0.936 356 K CA -0.771 55.316 56.287 -0.332 0.000 0.809 356 K CB 2.092 34.171 32.500 -0.702 0.000 1.131 356 K HN 0.171 nan 8.250 nan 0.000 0.427 357 T N 2.402 116.834 114.554 -0.203 0.000 2.902 357 T HA -0.060 4.292 4.350 0.002 0.000 0.301 357 T C -0.380 174.108 174.700 -0.352 0.000 1.012 357 T CA 0.357 62.294 62.100 -0.270 0.000 1.151 357 T CB 0.316 68.988 68.868 -0.326 0.000 0.946 357 T HN 0.575 nan 8.240 nan 0.000 0.542 358 D N 1.323 121.556 120.400 -0.278 0.000 2.295 358 D HA 0.121 4.762 4.640 0.002 0.000 0.248 358 D C 0.406 176.540 176.300 -0.278 0.000 1.154 358 D CA -0.329 53.552 54.000 -0.197 0.000 0.857 358 D CB 0.656 41.399 40.800 -0.094 0.000 1.117 358 D HN 0.569 nan 8.370 nan 0.000 0.468 359 H N 0.955 120.010 119.070 -0.026 0.000 2.526 359 H HA 0.177 4.734 4.556 0.002 0.000 0.274 359 H C 0.383 175.704 175.328 -0.011 0.000 0.999 359 H CA 0.168 56.206 56.048 -0.017 0.000 1.157 359 H CB 0.352 30.104 29.762 -0.018 0.000 1.407 359 H HN 0.337 nan 8.280 nan 0.000 0.568 360 T N -1.752 112.838 114.554 0.061 0.000 2.943 360 T HA 0.355 4.706 4.350 0.002 0.000 0.284 360 T C 0.475 175.189 174.700 0.024 0.000 1.015 360 T CA -1.077 61.051 62.100 0.047 0.000 1.042 360 T CB 1.662 70.558 68.868 0.046 0.000 1.055 360 T HN 0.365 nan 8.240 nan 0.000 0.500 361 R N -0.664 119.851 120.500 0.024 0.000 3.641 361 R HA -0.099 4.243 4.340 0.002 0.000 0.286 361 R C -0.524 175.779 176.300 0.005 0.000 1.153 361 R CA 0.367 56.476 56.100 0.014 0.000 0.775 361 R CB -2.569 27.740 30.300 0.016 0.000 1.215 361 R HN 0.555 nan 8.270 nan 0.000 0.474 362 V N 1.095 121.012 119.914 0.005 0.000 2.432 362 V HA 0.449 4.570 4.120 0.002 0.000 0.271 362 V C 1.153 177.245 176.094 -0.003 0.000 1.046 362 V CA 0.039 62.338 62.300 -0.001 0.000 0.945 362 V CB 1.342 33.167 31.823 0.005 0.000 0.992 362 V HN 0.394 nan 8.190 nan 0.000 0.471 363 A N 5.054 127.874 122.820 0.000 0.000 2.371 363 A HA 0.747 5.068 4.320 0.002 0.000 0.257 363 A C 0.478 178.064 177.584 0.002 0.000 1.089 363 A CA 0.277 52.315 52.037 0.002 0.000 0.794 363 A CB 0.500 19.506 19.000 0.010 0.000 1.029 363 A HN 1.202 nan 8.150 nan 0.000 0.488 364 S N -0.065 115.637 115.700 0.003 0.000 2.688 364 S HA 0.884 5.355 4.470 0.002 0.000 0.275 364 S C -0.603 173.994 174.600 -0.004 0.000 1.175 364 S CA -0.141 58.057 58.200 -0.003 0.000 0.818 364 S CB 1.284 64.467 63.200 -0.028 0.000 1.157 364 S HN 2.308 nan 8.310 nan 0.000 0.482 365 A N 0.115 122.906 122.820 -0.048 0.000 2.515 365 A HA 0.843 5.164 4.320 0.002 0.000 0.296 365 A C -1.403 176.057 177.584 -0.207 0.000 1.094 365 A CA -0.818 51.110 52.037 -0.181 0.000 0.718 365 A CB 1.724 20.504 19.000 -0.366 0.000 1.307 365 A HN 1.290 nan 8.150 nan 0.000 0.408 366 V N 0.958 120.678 119.914 -0.324 0.000 2.444 366 V HA 0.342 4.463 4.120 0.002 0.000 0.294 366 V C -0.912 174.953 176.094 -0.381 0.000 1.022 366 V CA -0.099 62.059 62.300 -0.236 0.000 0.850 366 V CB 1.098 32.737 31.823 -0.306 0.000 0.992 366 V HN 0.750 nan 8.190 nan 0.000 0.426 367 F N 3.248 123.191 119.950 -0.012 0.000 2.783 367 F HA 0.183 4.713 4.527 0.004 0.000 0.338 367 F C 1.518 177.279 175.800 -0.065 0.000 1.178 367 F CA -0.176 57.801 58.000 -0.038 0.000 1.343 367 F CB -0.237 38.745 39.000 -0.029 0.000 1.496 367 F HN 0.566 nan 8.300 nan 0.000 0.583 368 S N -0.269 115.408 115.700 -0.039 0.000 2.634 368 S HA 0.586 5.057 4.470 0.002 0.000 0.261 368 S C -0.198 174.372 174.600 -0.049 0.000 1.271 368 S CA -0.688 57.479 58.200 -0.055 0.000 0.985 368 S CB 1.544 64.675 63.200 -0.114 0.000 0.968 368 S HN 0.250 nan 8.310 nan 0.000 0.568 369 I N 2.422 122.964 120.570 -0.047 0.000 2.437 369 I HA 0.351 4.522 4.170 0.002 0.000 0.279 369 I C -2.337 173.757 176.117 -0.039 0.000 1.028 369 I CA -2.064 59.212 61.300 -0.040 0.000 1.142 369 I CB 1.892 39.874 38.000 -0.030 0.000 1.266 369 I HN 0.524 nan 8.210 nan 0.000 0.461 370 P HA 0.514 nan 4.420 nan 0.000 0.283 370 P C -2.858 174.363 177.300 -0.132 0.000 1.271 370 P CA -2.016 61.032 63.100 -0.087 0.000 0.841 370 P CB 1.103 32.740 31.700 -0.105 0.000 1.122 371 P HA 0.465 nan 4.420 nan 0.000 0.284 371 P C -0.563 176.572 177.300 -0.273 0.000 1.292 371 P CA -0.528 62.438 63.100 -0.224 0.000 0.800 371 P CB 1.237 32.780 31.700 -0.261 0.000 1.188 372 I N -0.712 119.665 120.570 -0.323 0.000 2.569 372 I HA 0.596 4.767 4.170 0.002 0.000 0.296 372 I C 0.403 176.392 176.117 -0.214 0.000 1.028 372 I CA -0.582 60.563 61.300 -0.258 0.000 1.082 372 I CB 2.235 40.071 38.000 -0.274 0.000 1.264 372 I HN 0.368 nan 8.210 nan 0.000 0.429 373 G N 2.229 110.961 108.800 -0.113 0.000 2.643 373 G HA2 0.631 4.593 3.960 0.002 0.000 0.305 373 G HA3 0.631 4.593 3.960 0.002 0.000 0.305 373 G C -1.259 173.657 174.900 0.027 0.000 1.387 373 G CA -0.371 44.696 45.100 -0.055 0.000 0.982 373 G HN 0.489 nan 8.290 nan 0.000 0.501 374 T N -0.496 114.091 114.554 0.055 0.000 2.932 374 T HA 0.557 4.908 4.350 0.002 0.000 0.318 374 T C -1.598 173.111 174.700 0.014 0.000 1.265 374 T CA -0.435 61.714 62.100 0.082 0.000 1.036 374 T CB 1.542 70.577 68.868 0.279 0.000 1.209 374 T HN 1.096 nan 8.240 nan 0.000 0.484 375 C N 3.210 122.473 119.300 -0.062 0.000 2.701 375 C HA 0.895 5.356 4.460 0.002 0.000 0.336 375 C C 0.684 175.627 174.990 -0.079 0.000 1.123 375 C CA 1.190 60.178 59.018 -0.049 0.000 1.326 375 C CB 0.107 27.825 27.740 -0.037 0.000 1.833 375 C HN 1.744 nan 8.230 nan 0.000 0.473 376 G N 4.324 113.117 108.800 -0.012 0.000 2.587 376 G HA2 -0.070 3.891 3.960 0.002 0.000 0.212 376 G HA3 -0.070 3.891 3.960 0.002 0.000 0.212 376 G C -1.061 173.889 174.900 0.084 0.000 1.327 376 G CA -0.332 44.776 45.100 0.012 0.000 0.898 376 G HN 1.068 nan 8.290 nan 0.000 0.551 377 L N 1.253 122.535 121.223 0.098 0.000 2.349 377 L HA 0.517 4.858 4.340 0.002 0.000 0.275 377 L C 1.557 178.554 176.870 0.211 0.000 1.115 377 L CA -0.714 54.200 54.840 0.122 0.000 0.820 377 L CB 0.950 43.074 42.059 0.109 0.000 1.135 377 L HN 0.719 nan 8.230 nan 0.000 0.445 378 I N -0.418 120.193 120.570 0.069 0.000 2.823 378 I HA 0.089 4.260 4.170 0.002 0.000 0.290 378 I C 1.345 177.445 176.117 -0.028 0.000 1.091 378 I CA -0.536 60.723 61.300 -0.069 0.000 1.365 378 I CB 0.842 38.711 38.000 -0.220 0.000 1.427 378 I HN 0.845 nan 8.210 nan 0.000 0.583 379 E N 3.246 123.417 120.200 -0.047 0.000 2.153 379 E HA -0.254 4.098 4.350 0.002 0.000 0.194 379 E C 1.299 177.691 176.600 -0.347 0.000 0.988 379 E CA 1.468 57.793 56.400 -0.125 0.000 0.811 379 E CB -0.290 29.407 29.700 -0.005 0.000 0.746 379 E HN 0.849 nan 8.360 nan 0.000 0.466 380 E N 1.599 121.653 120.200 -0.243 0.000 2.150 380 E HA -0.132 4.219 4.350 0.002 0.000 0.193 380 E C 2.288 178.802 176.600 -0.143 0.000 0.985 380 E CA 1.257 57.520 56.400 -0.229 0.000 0.814 380 E CB -0.437 29.204 29.700 -0.097 0.000 0.752 380 E HN 0.302 nan 8.360 nan 0.000 0.466 381 V N 2.009 121.873 119.914 -0.082 0.000 2.407 381 V HA -0.100 4.021 4.120 0.002 0.000 0.245 381 V C 2.731 178.831 176.094 0.011 0.000 1.041 381 V CA 1.486 63.768 62.300 -0.030 0.000 1.040 381 V CB -0.792 31.025 31.823 -0.011 0.000 0.671 381 V HN 0.386 nan 8.190 nan 0.000 0.455 382 A N 0.533 123.375 122.820 0.037 0.000 1.892 382 A HA -0.229 4.092 4.320 0.002 0.000 0.218 382 A C 2.422 180.100 177.584 0.157 0.000 1.188 382 A CA 2.441 54.579 52.037 0.168 0.000 0.631 382 A CB -0.919 18.146 19.000 0.108 0.000 0.822 382 A HN 0.595 nan 8.150 nan 0.000 0.447 383 A N -0.753 122.040 122.820 -0.045 0.000 1.972 383 A HA -0.140 4.181 4.320 0.002 0.000 0.219 383 A C 1.997 179.600 177.584 0.032 0.000 1.169 383 A CA 2.114 54.132 52.037 -0.033 0.000 0.635 383 A CB -0.324 18.511 19.000 -0.274 0.000 0.810 383 A HN 0.459 nan 8.150 nan 0.000 0.446 384 K N -0.231 120.168 120.400 -0.003 0.000 2.365 384 K HA 0.055 4.377 4.320 0.002 0.000 0.197 384 K C 1.504 178.084 176.600 -0.035 0.000 1.042 384 K CA 1.042 57.325 56.287 -0.006 0.000 0.987 384 K CB 0.104 32.594 32.500 -0.017 0.000 0.779 384 K HN 0.645 nan 8.250 nan 0.000 0.484 385 E N -1.255 118.912 120.200 -0.056 0.000 2.447 385 E HA 0.145 4.497 4.350 0.002 0.000 0.204 385 E C -0.621 175.704 176.600 -0.459 0.000 0.977 385 E CA 0.089 56.330 56.400 -0.265 0.000 0.950 385 E CB 0.504 29.994 29.700 -0.348 0.000 0.975 385 E HN 0.037 nan 8.360 nan 0.000 0.496 386 F N 0.082 120.049 119.950 0.028 0.000 2.556 386 F HA 0.188 4.716 4.527 0.002 0.000 0.314 386 F C 1.197 177.035 175.800 0.063 0.000 1.106 386 F CA -0.847 57.181 58.000 0.047 0.000 0.911 386 F CB 1.835 40.869 39.000 0.057 0.000 1.190 386 F HN -0.209 nan 8.300 nan 0.000 0.448 387 E N 1.828 122.174 120.200 0.243 0.000 2.072 387 E HA -0.057 4.294 4.350 0.002 0.000 0.191 387 E C -0.169 176.546 176.600 0.192 0.000 0.985 387 E CA 1.266 57.770 56.400 0.173 0.000 0.801 387 E CB 0.298 30.076 29.700 0.131 0.000 0.750 387 E HN 0.397 nan 8.360 nan 0.000 0.452 388 K N 0.798 121.332 120.400 0.223 0.000 2.413 388 K HA 0.388 4.710 4.320 0.002 0.000 0.257 388 K C -1.566 175.190 176.600 0.261 0.000 0.946 388 K CA -0.610 55.815 56.287 0.230 0.000 0.823 388 K CB 2.580 35.217 32.500 0.228 0.000 1.109 388 K HN -0.091 nan 8.250 nan 0.000 0.427 389 V N 1.993 122.071 119.914 0.273 0.000 2.531 389 V HA 0.505 4.626 4.120 0.002 0.000 0.301 389 V C -0.511 175.706 176.094 0.204 0.000 1.034 389 V CA -0.932 61.505 62.300 0.228 0.000 0.865 389 V CB 1.692 33.642 31.823 0.213 0.000 0.995 389 V HN 0.886 nan 8.190 nan 0.000 0.424 390 A N 4.445 127.315 122.820 0.083 0.000 2.324 390 A HA 0.889 5.210 4.320 0.002 0.000 0.330 390 A C -0.762 176.649 177.584 -0.289 0.000 1.165 390 A CA -0.555 51.325 52.037 -0.260 0.000 0.813 390 A CB 1.520 20.357 19.000 -0.272 0.000 1.197 390 A HN 0.701 nan 8.150 nan 0.000 0.484 391 V N 2.640 122.178 119.914 -0.627 0.000 2.409 391 V HA 0.324 4.445 4.120 0.002 0.000 0.291 391 V C -1.272 174.398 176.094 -0.707 0.000 1.020 391 V CA -0.319 61.642 62.300 -0.564 0.000 0.848 391 V CB 0.762 32.099 31.823 -0.811 0.000 0.990 391 V HN 0.766 nan 8.190 nan 0.000 0.430 392 Y N 4.968 125.099 120.300 -0.282 0.000 2.328 392 Y HA 0.700 5.252 4.550 0.003 0.000 0.337 392 Y C 0.194 176.027 175.900 -0.112 0.000 1.008 392 Y CA -0.505 57.479 58.100 -0.194 0.000 1.129 392 Y CB 1.651 40.030 38.460 -0.135 0.000 1.185 392 Y HN 0.589 nan 8.280 nan 0.000 0.476 393 M N 3.454 123.086 119.600 0.053 0.000 2.327 393 M HA 0.537 5.018 4.480 0.002 0.000 0.298 393 M C -1.421 174.968 176.300 0.149 0.000 1.065 393 M CA -0.334 55.026 55.300 0.100 0.000 0.916 393 M CB 1.619 34.278 32.600 0.098 0.000 1.630 393 M HN 0.570 nan 8.290 nan 0.000 0.442 394 S N 2.720 118.546 115.700 0.209 0.000 2.532 394 S HA 0.759 5.231 4.470 0.002 0.000 0.299 394 S C -1.524 173.278 174.600 0.337 0.000 1.105 394 S CA -0.434 57.946 58.200 0.300 0.000 1.018 394 S CB 1.764 65.180 63.200 0.360 0.000 1.021 394 S HN 0.747 nan 8.310 nan 0.000 0.483 395 S N 4.377 120.272 115.700 0.325 0.000 2.750 395 S HA 0.736 5.207 4.470 0.002 0.000 0.276 395 S C -1.590 173.109 174.600 0.165 0.000 1.165 395 S CA -0.692 57.586 58.200 0.129 0.000 1.047 395 S CB -0.013 63.229 63.200 0.070 0.000 1.056 395 S HN 0.798 nan 8.310 nan 0.000 0.481 396 F N 0.527 120.555 119.950 0.129 0.000 2.605 396 F HA 0.511 5.039 4.527 0.001 0.000 0.320 396 F C -0.276 175.597 175.800 0.123 0.000 1.159 396 F CA -0.924 57.140 58.000 0.106 0.000 0.999 396 F CB 0.588 39.645 39.000 0.095 0.000 1.258 396 F HN 0.201 nan 8.300 nan 0.000 0.464 397 T N 4.865 119.485 114.554 0.111 0.000 2.761 397 T HA 0.247 4.598 4.350 0.002 0.000 0.287 397 T C -2.328 172.534 174.700 0.271 0.000 0.931 397 T CA -0.461 61.703 62.100 0.107 0.000 1.164 397 T CB -0.029 68.886 68.868 0.079 0.000 0.876 397 T HN 0.349 nan 8.240 nan 0.000 0.534 398 P HA 0.083 nan 4.420 nan 0.000 0.269 398 P C 1.032 178.469 177.300 0.228 0.000 1.215 398 P CA -0.615 62.714 63.100 0.382 0.000 0.780 398 P CB 0.526 32.428 31.700 0.336 0.000 0.898 399 L N 3.688 125.011 121.223 0.166 0.000 1.989 399 L HA -0.200 4.141 4.340 0.002 0.000 0.211 399 L C 2.339 179.265 176.870 0.093 0.000 1.071 399 L CA 2.148 57.052 54.840 0.107 0.000 0.749 399 L CB -1.366 40.738 42.059 0.075 0.000 0.890 399 L HN 0.505 nan 8.230 nan 0.000 0.431 400 M N -1.302 118.349 119.600 0.084 0.000 2.124 400 M HA -0.330 4.151 4.480 0.002 0.000 0.253 400 M C 1.969 178.289 176.300 0.032 0.000 1.077 400 M CA 2.422 57.786 55.300 0.107 0.000 1.085 400 M CB -0.937 31.637 32.600 -0.044 0.000 1.320 400 M HN 0.326 nan 8.290 nan 0.000 0.404 401 H N 0.581 119.733 119.070 0.138 0.000 2.524 401 H HA 0.069 4.627 4.556 0.003 0.000 0.282 401 H C 1.646 176.988 175.328 0.022 0.000 1.016 401 H CA 1.175 57.261 56.048 0.063 0.000 1.270 401 H CB -0.470 29.288 29.762 -0.008 0.000 1.394 401 H HN 0.604 nan 8.280 nan 0.000 0.568 402 N N 0.815 119.592 118.700 0.129 0.000 2.080 402 N HA -0.093 4.648 4.740 0.002 0.000 0.189 402 N C 2.145 177.665 175.510 0.017 0.000 1.036 402 N CA 0.686 53.775 53.050 0.065 0.000 0.846 402 N CB -0.320 38.196 38.487 0.049 0.000 1.015 402 N HN 0.281 nan 8.380 nan 0.000 0.423 403 I N 1.481 122.024 120.570 -0.046 0.000 2.208 403 I HA -0.279 3.892 4.170 0.002 0.000 0.245 403 I C 2.447 178.465 176.117 -0.164 0.000 1.097 403 I CA 1.273 62.452 61.300 -0.203 0.000 1.363 403 I CB -0.395 37.322 38.000 -0.472 0.000 1.051 403 I HN 0.176 nan 8.210 nan 0.000 0.413 404 S N 0.227 115.956 115.700 0.049 0.000 2.419 404 S HA -0.036 4.436 4.470 0.002 0.000 0.233 404 S C 1.906 176.605 174.600 0.164 0.000 1.016 404 S CA 0.992 59.342 58.200 0.251 0.000 0.974 404 S CB -0.319 63.149 63.200 0.447 0.000 0.786 404 S HN 0.672 nan 8.310 nan 0.000 0.492 405 G N 0.140 109.006 108.800 0.109 0.000 2.213 405 G HA2 -0.225 3.737 3.960 0.002 0.000 0.236 405 G HA3 -0.225 3.737 3.960 0.002 0.000 0.236 405 G C 0.389 175.334 174.900 0.076 0.000 0.991 405 G CA 0.116 45.269 45.100 0.088 0.000 0.629 405 G HN 0.786 nan 8.290 nan 0.000 0.517 406 S N 1.944 117.658 115.700 0.023 0.000 3.812 406 S HA 0.324 4.795 4.470 0.002 0.000 0.195 406 S C 1.578 175.889 174.600 -0.481 0.000 1.460 406 S CA -0.224 57.775 58.200 -0.334 0.000 1.052 406 S CB 0.781 63.609 63.200 -0.620 0.000 1.385 406 S HN 0.382 nan 8.310 nan 0.000 0.490 407 K N 1.106 121.414 120.400 -0.152 0.000 2.209 407 K HA -0.151 4.170 4.320 0.002 0.000 0.204 407 K C 1.597 178.142 176.600 -0.091 0.000 1.048 407 K CA 1.194 57.447 56.287 -0.057 0.000 0.940 407 K CB -0.403 32.123 32.500 0.042 0.000 0.729 407 K HN 0.842 nan 8.250 nan 0.000 0.451 408 Y N 0.809 121.088 120.300 -0.035 0.000 2.569 408 Y HA -0.013 4.534 4.550 -0.005 0.000 0.293 408 Y C 0.382 176.226 175.900 -0.094 0.000 1.144 408 Y CA 0.353 58.419 58.100 -0.056 0.000 1.321 408 Y CB -0.626 37.799 38.460 -0.057 0.000 0.982 408 Y HN -0.210 nan 8.280 nan 0.000 0.558 409 K N 2.781 122.818 120.400 -0.605 0.000 2.278 409 K HA 0.104 4.425 4.320 0.002 0.000 0.237 409 K C -0.389 176.087 176.600 -0.208 0.000 1.229 409 K CA 0.010 56.017 56.287 -0.466 0.000 1.155 409 K CB 0.031 32.033 32.500 -0.830 0.000 1.590 409 K HN 0.302 nan 8.250 nan 0.000 0.290 410 K N 1.526 121.843 120.400 -0.138 0.000 2.412 410 K HA 0.033 4.354 4.320 0.002 0.000 0.281 410 K C -0.211 176.252 176.600 -0.228 0.000 1.027 410 K CA -0.125 56.067 56.287 -0.158 0.000 0.989 410 K CB 0.388 32.820 32.500 -0.113 0.000 0.935 410 K HN 0.228 nan 8.250 nan 0.000 0.475 411 F N 3.742 123.384 119.950 -0.514 0.000 2.472 411 F HA 0.088 4.615 4.527 -0.000 0.000 0.364 411 F C -0.170 175.300 175.800 -0.550 0.000 1.090 411 F CA -0.452 57.210 58.000 -0.563 0.000 1.188 411 F CB 0.636 39.199 39.000 -0.728 0.000 1.105 411 F HN 0.099 nan 8.300 nan 0.000 0.536 412 V N 5.898 125.560 119.914 -0.419 0.000 2.435 412 V HA 0.721 4.843 4.120 0.002 0.000 0.290 412 V C -0.198 175.891 176.094 -0.008 0.000 1.030 412 V CA -0.681 61.535 62.300 -0.141 0.000 0.881 412 V CB 1.180 32.921 31.823 -0.136 0.000 0.983 412 V HN 0.889 nan 8.190 nan 0.000 0.445 413 A N 5.353 128.306 122.820 0.222 0.000 2.353 413 A HA 0.813 5.134 4.320 0.002 0.000 0.299 413 A C -0.575 177.110 177.584 0.168 0.000 1.089 413 A CA -0.749 51.449 52.037 0.268 0.000 0.736 413 A CB 1.082 20.343 19.000 0.435 0.000 1.195 413 A HN 0.769 nan 8.150 nan 0.000 0.447 414 K N 2.260 122.728 120.400 0.114 0.000 2.426 414 K HA 0.638 4.960 4.320 0.002 0.000 0.254 414 K C -1.448 175.164 176.600 0.020 0.000 0.936 414 K CA -0.252 56.095 56.287 0.099 0.000 0.801 414 K CB 2.270 34.864 32.500 0.157 0.000 1.139 414 K HN 0.674 nan 8.250 nan 0.000 0.424 415 I N 3.058 123.633 120.570 0.009 0.000 2.406 415 I HA 0.315 4.487 4.170 0.002 0.000 0.290 415 I C -0.580 175.566 176.117 0.049 0.000 0.999 415 I CA -1.220 60.031 61.300 -0.082 0.000 1.124 415 I CB 1.913 39.769 38.000 -0.241 0.000 1.289 415 I HN 0.166 nan 8.210 nan 0.000 0.441 416 V N 4.590 124.509 119.914 0.008 0.000 2.459 416 V HA 0.578 4.700 4.120 0.002 0.000 0.295 416 V C 0.205 176.306 176.094 0.012 0.000 1.029 416 V CA -0.415 61.910 62.300 0.042 0.000 0.874 416 V CB 1.707 33.572 31.823 0.070 0.000 0.985 416 V HN 0.883 nan 8.190 nan 0.000 0.438 417 T N 0.344 114.927 114.554 0.048 0.000 2.916 417 T HA 0.452 4.803 4.350 0.002 0.000 0.292 417 T C -0.436 174.235 174.700 -0.049 0.000 1.055 417 T CA -0.855 61.253 62.100 0.014 0.000 1.009 417 T CB 1.786 70.739 68.868 0.142 0.000 1.118 417 T HN 0.482 nan 8.240 nan 0.000 0.497 418 N N 0.431 119.015 118.700 -0.193 0.000 2.415 418 N HA 0.091 4.832 4.740 0.002 0.000 0.250 418 N C 0.567 176.078 175.510 0.003 0.000 1.127 418 N CA -0.100 52.802 53.050 -0.246 0.000 0.945 418 N CB 0.332 38.511 38.487 -0.512 0.000 1.196 418 N HN 0.877 nan 8.380 nan 0.000 0.499 419 H N 2.167 121.253 119.070 0.027 0.000 2.521 419 H HA 0.069 4.627 4.556 0.004 0.000 0.286 419 H C 1.259 176.632 175.328 0.076 0.000 1.034 419 H CA 1.454 57.559 56.048 0.095 0.000 1.278 419 H CB 0.492 30.360 29.762 0.177 0.000 1.386 419 H HN 0.529 nan 8.280 nan 0.000 0.567 420 S N -0.059 115.670 115.700 0.049 0.000 2.370 420 S HA -0.150 4.322 4.470 0.002 0.000 0.226 420 S C 1.218 175.781 174.600 -0.061 0.000 1.033 420 S CA 1.589 59.789 58.200 -0.000 0.000 1.011 420 S CB -0.047 63.192 63.200 0.065 0.000 0.852 420 S HN 0.857 nan 8.310 nan 0.000 0.457 421 D N -2.033 118.336 120.400 -0.053 0.000 2.525 421 D HA 0.280 4.921 4.640 0.002 0.000 0.231 421 D C 1.021 177.292 176.300 -0.048 0.000 1.216 421 D CA 0.637 54.609 54.000 -0.046 0.000 0.813 421 D CB -0.277 40.516 40.800 -0.012 0.000 1.108 421 D HN 0.339 nan 8.370 nan 0.000 0.524 422 G N 0.365 109.135 108.800 -0.051 0.000 2.205 422 G HA2 -0.296 3.665 3.960 0.002 0.000 0.261 422 G HA3 -0.296 3.665 3.960 0.002 0.000 0.261 422 G C 0.488 175.384 174.900 -0.007 0.000 0.980 422 G CA 0.400 45.494 45.100 -0.010 0.000 0.632 422 G HN 0.455 nan 8.290 nan 0.000 0.533 423 T N 1.688 116.221 114.554 -0.034 0.000 2.866 423 T HA 0.352 4.703 4.350 0.002 0.000 0.293 423 T C 0.880 175.547 174.700 -0.054 0.000 1.005 423 T CA 0.236 62.313 62.100 -0.038 0.000 1.162 423 T CB 1.797 70.627 68.868 -0.065 0.000 0.968 423 T HN 0.603 nan 8.240 nan 0.000 0.530 424 V N 6.040 125.948 119.914 -0.010 0.000 2.479 424 V HA 0.049 4.171 4.120 0.002 0.000 0.281 424 V C 1.327 177.390 176.094 -0.051 0.000 1.031 424 V CA 0.231 62.510 62.300 -0.034 0.000 1.038 424 V CB 0.116 31.945 31.823 0.010 0.000 0.981 424 V HN 0.822 nan 8.190 nan 0.000 0.478 425 L N 4.149 125.323 121.223 -0.081 0.000 2.463 425 L HA 0.493 4.834 4.340 0.002 0.000 0.219 425 L C 1.048 177.898 176.870 -0.033 0.000 1.088 425 L CA 0.681 55.483 54.840 -0.064 0.000 0.849 425 L CB 0.108 42.106 42.059 -0.101 0.000 1.012 425 L HN 0.797 nan 8.230 nan 0.000 0.468 426 G N -0.626 108.127 108.800 -0.079 0.000 2.667 426 G HA2 0.531 4.493 3.960 0.002 0.000 0.294 426 G HA3 0.531 4.493 3.960 0.002 0.000 0.294 426 G C -1.964 172.709 174.900 -0.378 0.000 1.467 426 G CA -0.348 44.644 45.100 -0.181 0.000 0.852 426 G HN -0.294 nan 8.290 nan 0.000 0.521 427 V N 2.126 121.664 119.914 -0.627 0.000 2.760 427 V HA 0.667 4.789 4.120 0.002 0.000 0.309 427 V C -1.160 174.482 176.094 -0.754 0.000 1.077 427 V CA -0.930 61.049 62.300 -0.535 0.000 0.910 427 V CB 2.108 33.750 31.823 -0.302 0.000 1.008 427 V HN 0.841 nan 8.190 nan 0.000 0.424 428 H N 5.007 124.074 119.070 -0.004 0.000 2.782 428 H HA 0.643 5.201 4.556 0.002 0.000 0.347 428 H C -1.266 174.054 175.328 -0.014 0.000 1.038 428 H CA -0.486 55.566 56.048 0.007 0.000 1.255 428 H CB 2.240 32.016 29.762 0.023 0.000 1.623 428 H HN 0.417 nan 8.280 nan 0.000 0.525 429 L N 3.494 124.738 121.223 0.035 0.000 2.381 429 L HA 0.463 4.804 4.340 0.002 0.000 0.268 429 L C -0.828 175.880 176.870 -0.271 0.000 0.997 429 L CA -1.012 53.764 54.840 -0.105 0.000 0.818 429 L CB 2.694 44.736 42.059 -0.027 0.000 1.310 429 L HN 0.273 nan 8.230 nan 0.000 0.416 430 L N 2.257 123.152 121.223 -0.547 0.000 2.409 430 L HA 1.011 5.353 4.340 0.002 0.000 0.272 430 L C -0.330 175.978 176.870 -0.936 0.000 0.980 430 L CA 0.303 54.812 54.840 -0.552 0.000 0.826 430 L CB 1.926 43.775 42.059 -0.350 0.000 1.268 430 L HN 0.715 nan 8.230 nan 0.000 0.407 431 G N 2.515 110.952 108.800 -0.606 0.000 2.326 431 G HA2 0.065 4.026 3.960 0.002 0.000 0.413 431 G HA3 0.065 4.026 3.960 0.002 0.000 0.413 431 G C -1.777 173.089 174.900 -0.055 0.000 1.444 431 G CA -0.954 43.905 45.100 -0.402 0.000 1.002 431 G HN 0.632 nan 8.290 nan 0.000 0.649 432 D N 0.247 120.722 120.400 0.126 0.000 2.583 432 D HA 0.386 5.027 4.640 0.002 0.000 0.232 432 D C 1.556 177.990 176.300 0.224 0.000 1.128 432 D CA 2.385 56.476 54.000 0.153 0.000 0.859 432 D CB 0.838 41.744 40.800 0.176 0.000 1.169 432 D HN 1.931 nan 8.370 nan 0.000 0.481 433 G N 2.000 110.887 108.800 0.146 0.000 2.199 433 G HA2 -0.375 3.586 3.960 0.002 0.000 0.254 433 G HA3 -0.375 3.586 3.960 0.002 0.000 0.254 433 G C 1.270 176.257 174.900 0.145 0.000 0.982 433 G CA 0.874 46.062 45.100 0.147 0.000 0.632 433 G HN 0.723 nan 8.290 nan 0.000 0.529 434 A N 1.276 124.165 122.820 0.114 0.000 1.903 434 A HA 0.050 4.371 4.320 0.002 0.000 0.219 434 A C 0.640 178.221 177.584 -0.006 0.000 1.191 434 A CA 2.730 54.795 52.037 0.046 0.000 0.638 434 A CB -1.206 17.717 19.000 -0.129 0.000 0.823 434 A HN 0.491 nan 8.150 nan 0.000 0.451 435 P HA -0.096 nan 4.420 nan 0.000 0.218 435 P C 1.240 178.558 177.300 0.031 0.000 1.149 435 P CA 1.050 64.095 63.100 -0.093 0.000 0.817 435 P CB 0.027 31.569 31.700 -0.263 0.000 0.785 436 E N -0.378 119.863 120.200 0.069 0.000 2.046 436 E HA -0.061 4.290 4.350 0.002 0.000 0.190 436 E C 2.142 178.784 176.600 0.071 0.000 0.982 436 E CA 0.837 57.284 56.400 0.079 0.000 0.800 436 E CB -0.773 28.977 29.700 0.084 0.000 0.756 436 E HN 0.303 nan 8.360 nan 0.000 0.449 437 I N 0.841 121.462 120.570 0.086 0.000 2.194 437 I HA -0.277 3.894 4.170 0.002 0.000 0.246 437 I C 2.495 178.663 176.117 0.084 0.000 1.093 437 I CA 0.970 62.328 61.300 0.098 0.000 1.355 437 I CB -0.237 37.855 38.000 0.153 0.000 1.046 437 I HN 0.039 nan 8.210 nan 0.000 0.413 438 I N 0.451 121.060 120.570 0.066 0.000 2.928 438 I HA -0.229 3.942 4.170 0.002 0.000 0.266 438 I C 2.362 178.507 176.117 0.047 0.000 1.234 438 I CA 1.020 62.351 61.300 0.051 0.000 1.483 438 I CB -0.212 37.803 38.000 0.024 0.000 1.097 438 I HN 0.184 nan 8.210 nan 0.000 0.455 439 Q N 1.360 121.187 119.800 0.046 0.000 2.030 439 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 439 Q C 2.134 178.155 176.000 0.035 0.000 0.986 439 Q CA 2.538 58.363 55.803 0.038 0.000 0.843 439 Q CB -0.545 28.216 28.738 0.039 0.000 0.904 439 Q HN 0.512 nan 8.270 nan 0.000 0.420 440 A N -0.587 122.256 122.820 0.038 0.000 2.168 440 A HA 0.012 4.333 4.320 0.002 0.000 0.215 440 A C 2.139 179.753 177.584 0.049 0.000 1.152 440 A CA 1.001 53.056 52.037 0.030 0.000 0.716 440 A CB -0.396 18.615 19.000 0.017 0.000 0.794 440 A HN 0.277 nan 8.150 nan 0.000 0.465 441 V N -0.108 119.857 119.914 0.084 0.000 2.407 441 V HA -0.193 3.928 4.120 0.002 0.000 0.248 441 V C 2.814 178.961 176.094 0.088 0.000 1.055 441 V CA 1.893 64.276 62.300 0.138 0.000 1.049 441 V CB -1.301 30.600 31.823 0.131 0.000 0.662 441 V HN 0.591 nan 8.190 nan 0.000 0.455 442 G N 0.004 108.832 108.800 0.047 0.000 2.442 442 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 442 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 442 G C 1.644 176.558 174.900 0.023 0.000 1.141 442 G CA 1.333 46.450 45.100 0.028 0.000 0.763 442 G HN 0.408 nan 8.290 nan 0.000 0.554 443 V N 0.547 120.472 119.914 0.018 0.000 2.295 443 V HA -0.226 3.895 4.120 0.002 0.000 0.246 443 V C 3.038 179.130 176.094 -0.002 0.000 1.049 443 V CA 1.749 64.050 62.300 0.002 0.000 1.024 443 V CB -0.871 30.947 31.823 -0.008 0.000 0.648 443 V HN 0.498 nan 8.190 nan 0.000 0.447 444 C N -0.361 118.942 119.300 0.005 0.000 2.413 444 C HA -0.137 4.325 4.460 0.002 0.000 0.277 444 C C 2.538 177.546 174.990 0.030 0.000 1.265 444 C CA 0.764 59.774 59.018 -0.015 0.000 1.752 444 C CB -1.126 26.616 27.740 0.005 0.000 1.998 444 C HN 0.479 nan 8.230 nan 0.000 0.489 445 L N 0.037 121.293 121.223 0.054 0.000 2.270 445 L HA 0.103 4.444 4.340 0.002 0.000 0.210 445 L C 2.494 179.380 176.870 0.027 0.000 1.104 445 L CA 1.291 56.160 54.840 0.049 0.000 0.804 445 L CB -0.862 41.223 42.059 0.043 0.000 0.937 445 L HN 0.207 nan 8.230 nan 0.000 0.450 446 R N -0.409 120.100 120.500 0.016 0.000 2.152 446 R HA -0.045 4.296 4.340 0.002 0.000 0.232 446 R C 1.425 177.727 176.300 0.003 0.000 1.117 446 R CA 1.049 57.153 56.100 0.007 0.000 0.981 446 R CB -0.102 30.198 30.300 0.001 0.000 0.870 446 R HN 0.273 nan 8.270 nan 0.000 0.451 447 L N 0.931 122.153 121.223 -0.003 0.000 2.685 447 L HA 0.158 4.500 4.340 0.002 0.000 0.233 447 L C -0.247 176.621 176.870 -0.004 0.000 1.173 447 L CA -0.227 54.606 54.840 -0.010 0.000 0.961 447 L CB 0.011 42.052 42.059 -0.030 0.000 1.217 447 L HN 0.205 nan 8.230 nan 0.000 0.478 448 N N 0.414 119.121 118.700 0.011 0.000 2.727 448 N HA -0.179 4.562 4.740 0.002 0.000 0.249 448 N C 0.372 175.893 175.510 0.019 0.000 1.048 448 N CA 0.885 53.945 53.050 0.018 0.000 0.714 448 N CB -0.972 37.524 38.487 0.015 0.000 0.959 448 N HN 0.437 nan 8.380 nan 0.000 0.544 449 A N 0.239 123.076 122.820 0.028 0.000 2.520 449 A HA 0.254 4.575 4.320 0.002 0.000 0.235 449 A C 0.796 178.433 177.584 0.088 0.000 1.065 449 A CA 0.426 52.483 52.037 0.032 0.000 0.764 449 A CB 0.612 19.610 19.000 -0.004 0.000 1.002 449 A HN 0.287 nan 8.150 nan 0.000 0.502 450 K N 0.980 121.424 120.400 0.075 0.000 2.166 450 K HA 0.354 4.675 4.320 0.002 0.000 0.245 450 K C 0.967 177.651 176.600 0.140 0.000 0.967 450 K CA -0.821 55.510 56.287 0.073 0.000 0.863 450 K CB 1.386 33.904 32.500 0.031 0.000 1.107 450 K HN 0.546 nan 8.250 nan 0.000 0.436 451 I N 1.861 122.460 120.570 0.049 0.000 2.185 451 I HA -0.353 3.818 4.170 0.002 0.000 0.246 451 I C 1.952 178.103 176.117 0.056 0.000 1.088 451 I CA 2.058 63.334 61.300 -0.040 0.000 1.347 451 I CB -0.281 37.538 38.000 -0.301 0.000 1.041 451 I HN 0.765 nan 8.210 nan 0.000 0.415 452 S N -0.541 115.194 115.700 0.058 0.000 2.423 452 S HA -0.157 4.315 4.470 0.002 0.000 0.231 452 S C 1.748 176.405 174.600 0.095 0.000 1.014 452 S CA 1.073 59.332 58.200 0.098 0.000 0.965 452 S CB -0.734 62.508 63.200 0.069 0.000 0.785 452 S HN 0.509 nan 8.310 nan 0.000 0.495 453 D N 1.238 121.671 120.400 0.054 0.000 2.144 453 D HA -0.033 4.608 4.640 0.002 0.000 0.199 453 D C 1.502 177.740 176.300 -0.103 0.000 0.984 453 D CA 1.015 54.987 54.000 -0.046 0.000 0.834 453 D CB -0.439 40.289 40.800 -0.120 0.000 0.955 453 D HN 0.454 nan 8.370 nan 0.000 0.465 454 F N 0.183 120.113 119.950 -0.033 0.000 2.051 454 F HA -0.172 4.357 4.527 0.005 0.000 0.296 454 F C 2.494 178.282 175.800 -0.021 0.000 1.122 454 F CA 0.977 58.956 58.000 -0.035 0.000 1.201 454 F CB -0.861 38.108 39.000 -0.052 0.000 0.978 454 F HN -0.042 nan 8.300 nan 0.000 0.472 455 Y N 1.110 121.468 120.300 0.097 0.000 2.274 455 Y HA -0.219 4.332 4.550 0.002 0.000 0.290 455 Y C 1.900 177.802 175.900 0.003 0.000 1.145 455 Y CA 1.442 59.555 58.100 0.023 0.000 1.203 455 Y CB -0.363 38.087 38.460 -0.016 0.000 0.984 455 Y HN -0.008 nan 8.280 nan 0.000 0.533 456 N N -0.453 118.211 118.700 -0.060 0.000 2.467 456 N HA -0.012 4.729 4.740 0.002 0.000 0.184 456 N C 0.018 175.436 175.510 -0.153 0.000 1.106 456 N CA 0.693 53.659 53.050 -0.140 0.000 0.892 456 N CB -0.186 38.280 38.487 -0.034 0.000 0.969 456 N HN 0.143 nan 8.380 nan 0.000 0.454 457 T N 1.658 116.130 114.554 -0.135 0.000 2.907 457 T HA 0.272 4.623 4.350 0.002 0.000 0.298 457 T C 0.918 175.537 174.700 -0.135 0.000 1.017 457 T CA -0.273 61.752 62.100 -0.124 0.000 1.118 457 T CB 1.221 70.017 68.868 -0.120 0.000 0.948 457 T HN -0.028 nan 8.240 nan 0.000 0.531 458 I N 2.567 123.070 120.570 -0.112 0.000 2.496 458 I HA 0.234 4.405 4.170 0.002 0.000 0.285 458 I C 1.494 177.565 176.117 -0.078 0.000 1.080 458 I CA -0.376 60.860 61.300 -0.106 0.000 1.404 458 I CB 0.481 38.430 38.000 -0.085 0.000 1.403 458 I HN 0.691 nan 8.210 nan 0.000 0.539 459 G N 5.577 114.330 108.800 -0.078 0.000 2.559 459 G HA2 0.272 4.233 3.960 0.002 0.000 0.235 459 G HA3 0.272 4.233 3.960 0.002 0.000 0.235 459 G C -0.270 174.622 174.900 -0.014 0.000 1.266 459 G CA -0.410 44.665 45.100 -0.042 0.000 0.847 459 G HN 0.415 nan 8.290 nan 0.000 0.583 460 V N 2.383 122.301 119.914 0.007 0.000 2.370 460 V HA 0.314 4.436 4.120 0.002 0.000 0.279 460 V C -0.149 175.985 176.094 0.066 0.000 1.029 460 V CA -0.566 61.748 62.300 0.022 0.000 0.870 460 V CB 0.918 32.744 31.823 0.004 0.000 0.984 460 V HN 0.870 nan 8.190 nan 0.000 0.451 461 H N 5.873 124.916 119.070 -0.045 0.000 2.538 461 H HA 0.770 5.327 4.556 0.001 0.000 0.353 461 H C -2.619 172.686 175.328 -0.037 0.000 1.109 461 H CA -1.768 54.251 56.048 -0.048 0.000 1.192 461 H CB 2.151 31.883 29.762 -0.051 0.000 1.555 461 H HN 0.546 nan 8.280 nan 0.000 0.518 462 P HA 0.369 nan 4.420 nan 0.000 0.300 462 P C -1.316 175.873 177.300 -0.185 0.000 1.326 462 P CA -0.687 62.095 63.100 -0.530 0.000 0.844 462 P CB 1.732 33.023 31.700 -0.682 0.000 0.992 463 T N -2.350 112.151 114.554 -0.088 0.000 2.864 463 T HA 0.375 4.727 4.350 0.002 0.000 0.299 463 T C 0.754 175.386 174.700 -0.114 0.000 1.166 463 T CA -0.573 61.480 62.100 -0.079 0.000 1.007 463 T CB 1.140 69.978 68.868 -0.051 0.000 1.219 463 T HN 0.017 nan 8.240 nan 0.000 0.506 464 S N 0.392 115.978 115.700 -0.191 0.000 2.387 464 S HA 0.075 4.547 4.470 0.002 0.000 0.226 464 S C 2.497 176.884 174.600 -0.356 0.000 1.026 464 S CA 0.797 58.734 58.200 -0.438 0.000 0.972 464 S CB -0.822 61.691 63.200 -1.144 0.000 0.814 464 S HN 0.939 nan 8.310 nan 0.000 0.477 465 A N 2.465 125.178 122.820 -0.178 0.000 1.986 465 A HA -0.232 4.089 4.320 0.002 0.000 0.220 465 A C 2.028 179.608 177.584 -0.008 0.000 1.171 465 A CA 1.777 53.792 52.037 -0.038 0.000 0.640 465 A CB -0.723 18.288 19.000 0.018 0.000 0.811 465 A HN 0.779 nan 8.150 nan 0.000 0.451 466 E N -0.471 119.711 120.200 -0.030 0.000 2.333 466 E HA -0.229 4.122 4.350 0.002 0.000 0.198 466 E C 1.554 178.147 176.600 -0.011 0.000 1.007 466 E CA 1.214 57.608 56.400 -0.010 0.000 0.845 466 E CB -0.246 29.451 29.700 -0.005 0.000 0.766 466 E HN 0.538 nan 8.360 nan 0.000 0.507 467 E N 1.295 121.477 120.200 -0.029 0.000 2.160 467 E HA -0.108 4.243 4.350 0.002 0.000 0.195 467 E C 1.832 178.472 176.600 0.066 0.000 0.991 467 E CA 0.894 57.297 56.400 0.006 0.000 0.810 467 E CB -0.181 29.564 29.700 0.076 0.000 0.742 467 E HN 0.413 nan 8.360 nan 0.000 0.466 468 L N -0.926 120.342 121.223 0.074 0.000 2.465 468 L HA -0.083 4.259 4.340 0.002 0.000 0.224 468 L C 1.185 178.126 176.870 0.118 0.000 1.145 468 L CA 0.278 55.152 54.840 0.057 0.000 0.834 468 L CB 0.073 42.179 42.059 0.078 0.000 0.944 468 L HN 0.244 nan 8.230 nan 0.000 0.451 469 C N -1.626 117.744 119.300 0.116 0.000 3.125 469 C HA 0.190 4.651 4.460 0.002 0.000 0.284 469 C C 1.814 176.840 174.990 0.061 0.000 1.386 469 C CA -0.226 58.858 59.018 0.109 0.000 1.763 469 C CB -0.332 27.434 27.740 0.043 0.000 2.377 469 C HN 0.322 nan 8.230 nan 0.000 0.620 470 S N 0.171 115.943 115.700 0.120 0.000 2.650 470 S HA 0.339 4.810 4.470 0.002 0.000 0.240 470 S C 0.171 174.952 174.600 0.303 0.000 1.007 470 S CA 0.008 58.319 58.200 0.185 0.000 0.984 470 S CB 0.029 63.265 63.200 0.060 0.000 0.910 470 S HN 0.517 nan 8.310 nan 0.000 0.509 471 M N 2.482 122.235 119.600 0.254 0.000 2.114 471 M HA 0.379 4.861 4.480 0.002 0.000 0.332 471 M C 0.773 177.045 176.300 -0.047 0.000 1.014 471 M CA -0.206 55.165 55.300 0.118 0.000 0.956 471 M CB 1.499 34.150 32.600 0.086 0.000 1.551 471 M HN 0.213 nan 8.290 nan 0.000 0.427 472 R N 0.117 120.510 120.500 -0.178 0.000 2.521 472 R HA 0.285 4.626 4.340 0.002 0.000 0.289 472 R C -0.626 175.706 176.300 0.053 0.000 0.936 472 R CA -0.174 55.710 56.100 -0.359 0.000 1.089 472 R CB 0.515 30.096 30.300 -1.199 0.000 1.348 472 R HN 0.394 nan 8.270 nan 0.000 0.536 473 T N 3.457 118.088 114.554 0.128 0.000 2.779 473 T HA 0.426 4.777 4.350 0.002 0.000 0.280 473 T C -2.700 171.910 174.700 -0.151 0.000 0.987 473 T CA -1.711 60.424 62.100 0.058 0.000 0.966 473 T CB 2.125 70.989 68.868 -0.007 0.000 0.933 473 T HN -0.050 nan 8.240 nan 0.000 0.442 474 P HA 0.175 nan 4.420 nan 0.000 0.267 474 P C 0.435 177.362 177.300 -0.622 0.000 1.200 474 P CA -0.114 62.298 63.100 -1.146 0.000 0.772 474 P CB 0.531 31.360 31.700 -1.452 0.000 0.855 475 S N 1.193 116.566 115.700 -0.544 0.000 2.414 475 S HA 0.035 4.506 4.470 0.002 0.000 0.227 475 S C 0.298 174.822 174.600 -0.127 0.000 1.022 475 S CA 0.920 58.988 58.200 -0.219 0.000 0.958 475 S CB -0.660 62.512 63.200 -0.046 0.000 0.797 475 S HN 0.695 nan 8.310 nan 0.000 0.493 476 Y N -2.310 117.715 120.300 -0.458 0.000 2.818 476 Y HA 0.692 5.246 4.550 0.006 0.000 0.341 476 Y C -1.670 173.865 175.900 -0.609 0.000 1.283 476 Y CA -2.275 55.589 58.100 -0.393 0.000 1.075 476 Y CB 0.477 38.801 38.460 -0.227 0.000 1.370 476 Y HN -0.074 nan 8.280 nan 0.000 0.448 477 Y N -0.730 119.528 120.300 -0.071 0.000 2.609 477 Y HA 0.661 5.213 4.550 0.003 0.000 0.342 477 Y C -1.523 174.300 175.900 -0.129 0.000 1.058 477 Y CA -1.455 56.577 58.100 -0.113 0.000 1.055 477 Y CB 2.209 40.577 38.460 -0.152 0.000 1.292 477 Y HN 0.580 nan 8.280 nan 0.000 0.476 478 Y N 0.631 121.053 120.300 0.204 0.000 2.328 478 Y HA 0.588 5.140 4.550 0.002 0.000 0.336 478 Y C -0.753 175.225 175.900 0.130 0.000 0.960 478 Y CA -1.068 57.126 58.100 0.157 0.000 1.134 478 Y CB 1.709 40.252 38.460 0.137 0.000 1.166 478 Y HN 0.203 nan 8.280 nan 0.000 0.464 479 V N 5.186 125.219 119.914 0.199 0.000 2.334 479 V HA 0.199 4.321 4.120 0.002 0.000 0.281 479 V C -0.611 175.559 176.094 0.127 0.000 1.016 479 V CA -1.718 60.662 62.300 0.133 0.000 0.832 479 V CB 1.018 32.873 31.823 0.052 0.000 0.999 479 V HN 0.800 nan 8.190 nan 0.000 0.439 480 K N 3.853 124.331 120.400 0.130 0.000 4.789 480 K HA -0.268 4.054 4.320 0.002 0.000 0.290 480 K C 0.954 177.626 176.600 0.119 0.000 0.798 480 K CA 0.772 57.125 56.287 0.109 0.000 0.860 480 K CB -1.964 30.581 32.500 0.074 0.000 1.852 480 K HN 1.567 nan 8.250 nan 0.000 0.413 481 G N 0.643 109.536 108.800 0.155 0.000 2.257 481 G HA2 -0.420 3.542 3.960 0.002 0.000 0.267 481 G HA3 -0.420 3.542 3.960 0.002 0.000 0.267 481 G C 0.003 175.058 174.900 0.258 0.000 0.984 481 G CA 0.903 46.105 45.100 0.170 0.000 0.626 481 G HN 0.791 nan 8.290 nan 0.000 0.540 482 E N 0.668 121.000 120.200 0.221 0.000 2.134 482 E HA 0.460 4.811 4.350 0.002 0.000 0.278 482 E C 0.305 176.944 176.600 0.064 0.000 0.959 482 E CA -0.792 55.696 56.400 0.147 0.000 0.783 482 E CB 0.451 30.195 29.700 0.072 0.000 1.095 482 E HN 0.283 nan 8.360 nan 0.000 0.399 483 K N 5.682 126.026 120.400 -0.094 0.000 2.412 483 K HA 0.179 4.500 4.320 0.002 0.000 0.281 483 K C -0.416 176.051 176.600 -0.222 0.000 1.027 483 K CA 0.155 56.152 56.287 -0.484 0.000 0.989 483 K CB 0.369 32.542 32.500 -0.546 0.000 0.935 483 K HN 0.580 nan 8.250 nan 0.000 0.475 484 M N 1.458 120.962 119.600 -0.161 0.000 2.471 484 M HA 0.235 4.717 4.480 0.002 0.000 0.284 484 M C -0.438 175.895 176.300 0.056 0.000 1.203 484 M CA -0.783 54.487 55.300 -0.050 0.000 0.915 484 M CB 1.869 34.455 32.600 -0.024 0.000 1.734 484 M HN 0.479 nan 8.290 nan 0.000 0.485 485 E N 1.254 121.480 120.200 0.043 0.000 2.072 485 E HA 0.057 4.409 4.350 0.002 0.000 0.191 485 E C -0.145 176.569 176.600 0.189 0.000 0.985 485 E CA 1.267 57.727 56.400 0.100 0.000 0.801 485 E CB 0.410 30.131 29.700 0.035 0.000 0.750 485 E HN 0.494 nan 8.360 nan 0.000 0.452 486 K N 0.435 120.898 120.400 0.106 0.000 2.281 486 K HA 0.374 4.695 4.320 0.002 0.000 0.242 486 K C -0.493 176.007 176.600 -0.167 0.000 0.971 486 K CA -0.676 55.635 56.287 0.040 0.000 0.834 486 K CB 1.859 34.357 32.500 -0.004 0.000 1.181 486 K HN -0.074 nan 8.250 nan 0.000 0.435 487 L N 2.931 123.866 121.223 -0.481 0.000 2.483 487 L HA -0.005 4.337 4.340 0.002 0.000 0.275 487 L C -1.130 175.622 176.870 -0.197 0.000 1.220 487 L CA -1.043 53.522 54.840 -0.457 0.000 0.833 487 L CB 0.065 41.808 42.059 -0.527 0.000 1.102 487 L HN 0.560 nan 8.230 nan 0.000 0.490 488 P HA -0.106 nan 4.420 nan 0.000 0.214 488 P C -0.537 176.725 177.300 -0.063 0.000 1.163 488 P CA 1.202 64.257 63.100 -0.074 0.000 0.883 488 P CB -0.040 31.630 31.700 -0.050 0.000 0.788 489 D N 0.000 120.361 120.400 -0.065 0.000 6.856 489 D HA 0.000 4.641 4.640 0.002 0.000 0.175 489 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 489 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 489 D HN 0.000 nan 8.370 nan 0.000 0.683