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 2woi_1_D 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 YVKGEKMEK 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 3.952 3.960 -0.013 0.000 0.244 -2 G C 0.000 174.927 174.900 0.046 0.000 0.946 -2 G CA 0.000 45.122 45.100 0.036 0.000 0.502 -1 S N -0.822 114.879 115.700 0.001 0.000 2.681 -1 S HA 0.789 5.251 4.470 -0.013 0.000 0.270 -1 S C -0.321 174.277 174.600 -0.004 0.000 1.209 -1 S CA -0.172 57.977 58.200 -0.085 0.000 0.988 -1 S CB 0.945 64.083 63.200 -0.105 0.000 1.006 -1 S HN 1.004 nan 8.310 nan 0.000 0.558 0 H N -2.055 117.012 119.070 -0.004 0.000 3.017 0 H HA 0.574 5.122 4.556 -0.013 0.000 0.346 0 H C -1.236 174.088 175.328 -0.007 0.000 1.286 0 H CA -1.019 55.026 56.048 -0.004 0.000 1.120 0 H CB 0.359 30.121 29.762 -0.001 0.000 1.860 0 H HN 0.402 nan 8.280 nan 0.000 0.542 1 M N 1.398 121.073 119.600 0.125 0.000 2.250 1 M HA 0.302 4.774 4.480 -0.013 0.000 0.344 1 M C -0.080 176.254 176.300 0.058 0.000 1.150 1 M CA -0.219 55.108 55.300 0.044 0.000 1.147 1 M CB 1.261 33.874 32.600 0.021 0.000 1.498 1 M HN 0.651 nan 8.290 nan 0.000 0.461 2 S N 2.044 117.751 115.700 0.011 0.000 2.576 2 S HA 0.170 4.632 4.470 -0.013 0.000 0.276 2 S C -0.168 174.425 174.600 -0.010 0.000 1.339 2 S CA -0.622 57.585 58.200 0.012 0.000 1.039 2 S CB 0.480 63.674 63.200 -0.009 0.000 0.902 2 S HN 0.433 nan 8.310 nan 0.000 0.516 3 K N 1.551 121.954 120.400 0.005 0.000 2.524 3 K HA 0.266 4.578 4.320 -0.013 0.000 0.279 3 K C -0.111 176.335 176.600 -0.258 0.000 0.993 3 K CA 0.106 56.336 56.287 -0.096 0.000 1.030 3 K CB 0.223 32.786 32.500 0.106 0.000 0.891 3 K HN 0.597 nan 8.250 nan 0.000 0.488 4 A N 3.116 125.578 122.820 -0.596 0.000 2.401 4 A HA 0.783 5.095 4.320 -0.013 0.000 0.310 4 A C -1.337 175.776 177.584 -0.785 0.000 1.075 4 A CA -0.706 51.082 52.037 -0.415 0.000 0.746 4 A CB 0.701 19.579 19.000 -0.204 0.000 1.277 4 A HN 0.517 nan 8.150 nan 0.000 0.425 5 F N 0.100 120.077 119.950 0.046 0.000 2.613 5 F HA 0.344 4.863 4.527 -0.014 0.000 0.310 5 F C 0.811 176.668 175.800 0.096 0.000 1.085 5 F CA -0.680 57.361 58.000 0.070 0.000 0.945 5 F CB 2.037 41.086 39.000 0.082 0.000 1.298 5 F HN 0.660 nan 8.300 nan 0.000 0.455 6 D N 0.649 121.209 120.400 0.266 0.000 2.117 6 D HA -0.068 4.564 4.640 -0.013 0.000 0.197 6 D C 0.059 176.629 176.300 0.449 0.000 0.987 6 D CA 1.767 55.938 54.000 0.285 0.000 0.829 6 D CB 0.378 41.206 40.800 0.047 0.000 0.961 6 D HN 0.160 nan 8.370 nan 0.000 0.460 7 L N 0.319 121.758 121.223 0.360 0.000 2.464 7 L HA 0.336 4.668 4.340 -0.013 0.000 0.266 7 L C -1.432 175.572 176.870 0.222 0.000 0.965 7 L CA -0.678 54.384 54.840 0.370 0.000 0.833 7 L CB 2.467 44.734 42.059 0.347 0.000 1.296 7 L HN -0.352 nan 8.230 nan 0.000 0.405 8 V N 5.341 125.357 119.914 0.171 0.000 2.448 8 V HA 0.600 4.713 4.120 -0.013 0.000 0.295 8 V C -0.559 175.577 176.094 0.070 0.000 1.025 8 V CA -0.685 61.626 62.300 0.019 0.000 0.859 8 V CB 1.908 33.700 31.823 -0.052 0.000 0.988 8 V HN 0.526 nan 8.190 nan 0.000 0.431 9 V N 6.278 126.222 119.914 0.050 0.000 2.370 9 V HA 0.481 4.593 4.120 -0.013 0.000 0.283 9 V C -0.072 176.042 176.094 0.034 0.000 1.023 9 V CA -0.412 61.939 62.300 0.084 0.000 0.857 9 V CB 1.706 33.602 31.823 0.122 0.000 0.985 9 V HN 0.669 nan 8.190 nan 0.000 0.443 10 I N 4.625 125.213 120.570 0.030 0.000 2.307 10 I HA 0.681 4.843 4.170 -0.013 0.000 0.289 10 I C 0.720 176.840 176.117 0.005 0.000 1.021 10 I CA -0.091 61.204 61.300 -0.009 0.000 1.224 10 I CB 1.112 39.103 38.000 -0.015 0.000 1.376 10 I HN 0.877 nan 8.210 nan 0.000 0.470 11 G N 4.565 113.359 108.800 -0.011 0.000 3.435 11 G HA2 0.099 4.051 3.960 -0.013 0.000 0.683 11 G HA3 0.099 4.051 3.960 -0.013 0.000 0.683 11 G C -0.321 174.611 174.900 0.054 0.000 1.189 11 G CA -0.400 44.706 45.100 0.009 0.000 1.069 11 G HN 0.902 nan 8.290 nan 0.000 0.508 12 A N 1.722 124.583 122.820 0.068 0.000 3.258 12 A HA 0.770 5.083 4.320 -0.013 0.000 0.275 12 A C 1.315 178.905 177.584 0.010 0.000 1.452 12 A CA 1.090 53.184 52.037 0.094 0.000 1.120 12 A CB -0.242 18.863 19.000 0.175 0.000 1.107 12 A HN 1.979 nan 8.150 nan 0.000 0.651 13 G N -0.882 107.932 108.800 0.023 0.000 2.702 13 G HA2 0.402 4.354 3.960 -0.013 0.000 0.254 13 G HA3 0.402 4.354 3.960 -0.013 0.000 0.254 13 G C 1.021 175.925 174.900 0.006 0.000 1.380 13 G CA 0.441 45.551 45.100 0.016 0.000 1.042 13 G HN 0.235 nan 8.290 nan 0.000 0.557 14 S N -0.334 115.387 115.700 0.036 0.000 2.359 14 S HA -0.118 4.344 4.470 -0.013 0.000 0.224 14 S C 2.470 177.100 174.600 0.051 0.000 1.035 14 S CA 1.766 59.990 58.200 0.040 0.000 1.018 14 S CB -0.687 62.549 63.200 0.061 0.000 0.876 14 S HN 0.774 nan 8.310 nan 0.000 0.448 15 G N 1.023 109.864 108.800 0.067 0.000 2.414 15 G HA2 -0.019 3.933 3.960 -0.013 0.000 0.215 15 G HA3 -0.019 3.933 3.960 -0.013 0.000 0.215 15 G C 1.450 176.403 174.900 0.089 0.000 1.188 15 G CA 0.895 46.042 45.100 0.080 0.000 0.783 15 G HN 0.565 nan 8.290 nan 0.000 0.537 16 G N 0.598 109.450 108.800 0.087 0.000 2.408 16 G HA2 -0.071 3.881 3.960 -0.013 0.000 0.217 16 G HA3 -0.071 3.881 3.960 -0.013 0.000 0.217 16 G C 1.807 176.779 174.900 0.119 0.000 1.150 16 G CA 0.569 45.733 45.100 0.106 0.000 0.776 16 G HN 0.408 nan 8.290 nan 0.000 0.542 17 L N 0.029 121.301 121.223 0.081 0.000 2.109 17 L HA 0.015 4.347 4.340 -0.013 0.000 0.207 17 L C 2.716 179.662 176.870 0.126 0.000 1.086 17 L CA 1.372 56.257 54.840 0.075 0.000 0.760 17 L CB -0.237 41.773 42.059 -0.081 0.000 0.910 17 L HN 0.289 nan 8.230 nan 0.000 0.437 18 E N 0.698 120.963 120.200 0.109 0.000 2.047 18 E HA -0.203 4.139 4.350 -0.013 0.000 0.191 18 E C 2.162 178.879 176.600 0.194 0.000 0.987 18 E CA 1.457 57.947 56.400 0.149 0.000 0.799 18 E CB -0.071 29.693 29.700 0.107 0.000 0.752 18 E HN 0.341 nan 8.360 nan 0.000 0.449 19 A N 0.547 123.464 122.820 0.162 0.000 1.883 19 A HA -0.101 4.211 4.320 -0.013 0.000 0.217 19 A C 2.494 180.188 177.584 0.183 0.000 1.186 19 A CA 2.031 54.171 52.037 0.171 0.000 0.624 19 A CB -1.603 17.491 19.000 0.156 0.000 0.822 19 A HN 0.450 nan 8.150 nan 0.000 0.444 20 G N -1.312 107.597 108.800 0.182 0.000 2.480 20 G HA2 -0.320 3.633 3.960 -0.013 0.000 0.216 20 G HA3 -0.320 3.633 3.960 -0.013 0.000 0.216 20 G C 1.536 176.517 174.900 0.134 0.000 1.200 20 G CA 1.012 46.213 45.100 0.168 0.000 0.782 20 G HN 0.680 nan 8.290 nan 0.000 0.554 21 W N 1.781 123.068 121.300 -0.021 0.000 2.317 21 W HA -0.182 4.470 4.660 -0.014 0.000 0.318 21 W C 2.162 178.663 176.519 -0.031 0.000 1.227 21 W CA 1.782 59.093 57.345 -0.057 0.000 1.269 21 W CB -0.341 29.083 29.460 -0.060 0.000 1.155 21 W HN 0.189 nan 8.180 nan 0.000 0.484 22 N N 0.729 119.494 118.700 0.108 0.000 2.084 22 N HA -0.138 4.594 4.740 -0.013 0.000 0.190 22 N C 1.930 177.403 175.510 -0.061 0.000 1.030 22 N CA 2.451 55.492 53.050 -0.014 0.000 0.849 22 N CB -1.220 37.357 38.487 0.150 0.000 1.012 22 N HN 0.180 nan 8.380 nan 0.000 0.423 23 A N 0.489 123.342 122.820 0.055 0.000 1.933 23 A HA 0.034 4.346 4.320 -0.013 0.000 0.218 23 A C 2.254 179.759 177.584 -0.132 0.000 1.175 23 A CA 1.951 54.004 52.037 0.027 0.000 0.628 23 A CB -0.723 18.255 19.000 -0.037 0.000 0.814 23 A HN 0.335 nan 8.150 nan 0.000 0.444 24 A N -0.732 121.973 122.820 -0.192 0.000 1.878 24 A HA 0.030 4.342 4.320 -0.013 0.000 0.213 24 A C 2.398 179.770 177.584 -0.354 0.000 1.192 24 A CA 2.187 54.081 52.037 -0.238 0.000 0.619 24 A CB -0.961 17.907 19.000 -0.221 0.000 0.837 24 A HN 0.696 nan 8.150 nan 0.000 0.446 25 T N -2.426 111.781 114.554 -0.578 0.000 3.044 25 T HA 0.202 4.544 4.350 -0.013 0.000 0.255 25 T C 1.735 176.155 174.700 -0.466 0.000 1.073 25 T CA 0.920 62.641 62.100 -0.632 0.000 1.125 25 T CB -0.273 67.933 68.868 -1.105 0.000 0.908 25 T HN 0.225 nan 8.240 nan 0.000 0.480 26 L N -1.374 119.541 121.223 -0.513 0.000 2.202 26 L HA 0.263 4.595 4.340 -0.013 0.000 0.205 26 L C 1.544 177.973 176.870 -0.734 0.000 1.083 26 L CA 0.795 55.237 54.840 -0.663 0.000 0.790 26 L CB -0.209 41.309 42.059 -0.901 0.000 0.942 26 L HN 0.201 nan 8.230 nan 0.000 0.452 27 Y N -0.365 119.858 120.300 -0.128 0.000 2.531 27 Y HA 0.387 4.930 4.550 -0.011 0.000 0.249 27 Y C 1.608 177.426 175.900 -0.136 0.000 1.168 27 Y CA -0.239 57.800 58.100 -0.103 0.000 1.226 27 Y CB 0.178 38.599 38.460 -0.065 0.000 1.177 27 Y HN 0.172 nan 8.280 nan 0.000 0.527 28 G N 0.689 109.445 108.800 -0.073 0.000 2.203 28 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.263 28 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.263 28 G C 0.168 175.016 174.900 -0.087 0.000 1.012 28 G CA 0.007 45.059 45.100 -0.079 0.000 0.749 28 G HN 0.055 nan 8.290 nan 0.000 0.512 29 K N -0.062 120.252 120.400 -0.143 0.000 2.154 29 K HA 0.375 4.687 4.320 -0.013 0.000 0.264 29 K C 0.718 177.268 176.600 -0.083 0.000 1.008 29 K CA -0.720 55.449 56.287 -0.197 0.000 0.937 29 K CB 0.667 32.865 32.500 -0.502 0.000 1.002 29 K HN 0.159 nan 8.250 nan 0.000 0.469 30 R N 1.725 122.223 120.500 -0.003 0.000 2.216 30 R HA 0.257 4.589 4.340 -0.013 0.000 0.332 30 R C -0.737 175.743 176.300 0.301 0.000 1.056 30 R CA -0.347 55.839 56.100 0.142 0.000 0.901 30 R CB 0.342 30.709 30.300 0.113 0.000 1.039 30 R HN 0.238 nan 8.270 nan 0.000 0.456 31 V N 2.521 122.620 119.914 0.307 0.000 2.656 31 V HA 0.594 4.706 4.120 -0.013 0.000 0.307 31 V C -0.182 175.978 176.094 0.110 0.000 1.051 31 V CA -1.016 61.409 62.300 0.209 0.000 0.893 31 V CB 1.907 33.799 31.823 0.115 0.000 0.999 31 V HN 0.823 nan 8.190 nan 0.000 0.426 32 A N 3.881 126.540 122.820 -0.269 0.000 2.337 32 A HA 0.939 5.251 4.320 -0.013 0.000 0.329 32 A C -0.970 176.580 177.584 -0.056 0.000 1.146 32 A CA -0.594 51.216 52.037 -0.378 0.000 0.800 32 A CB 1.704 19.992 19.000 -1.187 0.000 1.220 32 A HN 0.771 nan 8.150 nan 0.000 0.472 33 V N 2.269 122.235 119.914 0.086 0.000 2.577 33 V HA 0.468 4.580 4.120 -0.013 0.000 0.303 33 V C -0.534 175.509 176.094 -0.085 0.000 1.042 33 V CA -0.592 61.769 62.300 0.102 0.000 0.872 33 V CB 1.601 33.638 31.823 0.357 0.000 0.998 33 V HN 0.673 nan 8.190 nan 0.000 0.423 34 V N 3.536 123.375 119.914 -0.126 0.000 2.435 34 V HA 0.648 4.760 4.120 -0.013 0.000 0.290 34 V C -0.501 175.461 176.094 -0.219 0.000 1.030 34 V CA -0.229 61.906 62.300 -0.275 0.000 0.881 34 V CB 1.717 33.419 31.823 -0.200 0.000 0.983 34 V HN 0.943 nan 8.190 nan 0.000 0.445 35 D N 1.673 121.885 120.400 -0.314 0.000 2.602 35 D HA 0.329 4.961 4.640 -0.013 0.000 0.236 35 D C 0.421 176.584 176.300 -0.228 0.000 1.209 35 D CA -0.343 53.581 54.000 -0.128 0.000 0.831 35 D CB 2.962 43.867 40.800 0.174 0.000 1.478 35 D HN 0.376 nan 8.370 nan 0.000 0.438 36 V N -0.468 119.225 119.914 -0.368 0.000 3.541 36 V HA 0.297 4.409 4.120 -0.013 0.000 0.267 36 V C 0.457 176.484 176.094 -0.110 0.000 1.213 36 V CA 0.805 62.757 62.300 -0.580 0.000 1.149 36 V CB -0.061 30.923 31.823 -1.399 0.000 0.822 36 V HN 0.429 nan 8.190 nan 0.000 0.462 37 Q N -0.417 119.412 119.800 0.048 0.000 2.391 37 Q HA 0.391 4.723 4.340 -0.013 0.000 0.279 37 Q C 0.486 176.554 176.000 0.113 0.000 1.028 37 Q CA 0.376 56.256 55.803 0.127 0.000 0.836 37 Q CB 2.354 31.182 28.738 0.151 0.000 1.414 37 Q HN 0.425 nan 8.270 nan 0.000 0.397 38 T N -2.458 112.131 114.554 0.059 0.000 3.051 38 T HA 0.169 4.511 4.350 -0.013 0.000 0.255 38 T C 0.647 175.318 174.700 -0.049 0.000 1.085 38 T CA 0.632 62.694 62.100 -0.063 0.000 1.109 38 T CB 0.112 68.928 68.868 -0.086 0.000 0.921 38 T HN 0.445 nan 8.240 nan 0.000 0.488 39 S N 1.067 116.752 115.700 -0.025 0.000 2.627 39 S HA 0.558 5.020 4.470 -0.013 0.000 0.283 39 S C -0.515 174.049 174.600 -0.061 0.000 1.127 39 S CA -1.131 57.056 58.200 -0.022 0.000 0.863 39 S CB 1.072 64.234 63.200 -0.063 0.000 1.121 39 S HN 0.687 nan 8.310 nan 0.000 0.479 40 H N -0.237 118.854 119.070 0.035 0.000 2.757 40 H HA 0.673 5.221 4.556 -0.013 0.000 0.370 40 H C 0.703 176.025 175.328 -0.010 0.000 1.172 40 H CA 0.383 56.472 56.048 0.068 0.000 1.426 40 H CB -0.180 29.659 29.762 0.128 0.000 1.438 40 H HN 1.559 nan 8.280 nan 0.000 0.612 41 G N 0.296 109.044 108.800 -0.087 0.000 2.423 41 G HA2 -0.011 3.941 3.960 -0.013 0.000 0.684 41 G HA3 -0.011 3.941 3.960 -0.013 0.000 0.684 41 G C -3.148 171.258 174.900 -0.823 0.000 1.309 41 G CA -0.807 43.949 45.100 -0.572 0.000 0.950 41 G HN 0.769 nan 8.290 nan 0.000 0.587 42 P HA 0.208 nan 4.420 nan 0.000 0.268 42 P C -1.681 175.218 177.300 -0.669 0.000 1.208 42 P CA -0.717 61.734 63.100 -1.081 0.000 0.777 42 P CB 0.643 31.964 31.700 -0.631 0.000 0.875 43 P HA 0.056 nan 4.420 nan 0.000 0.235 43 P C 0.574 177.568 177.300 -0.510 0.000 1.177 43 P CA 1.063 63.748 63.100 -0.691 0.000 0.785 43 P CB 0.094 31.279 31.700 -0.859 0.000 0.885 44 F N -2.656 117.211 119.950 -0.138 0.000 2.704 44 F HA 0.230 4.749 4.527 -0.014 0.000 0.304 44 F C 1.259 177.260 175.800 0.336 0.000 1.094 44 F CA -0.727 57.384 58.000 0.185 0.000 1.275 44 F CB -0.598 38.487 39.000 0.143 0.000 1.073 44 F HN -0.260 nan 8.300 nan 0.000 0.586 45 Y N -1.206 119.269 120.300 0.291 0.000 2.728 45 Y HA -0.399 4.143 4.550 -0.014 0.000 0.481 45 Y C 1.597 177.656 175.900 0.264 0.000 1.108 45 Y CA 0.290 58.547 58.100 0.261 0.000 2.921 45 Y CB -1.930 36.718 38.460 0.314 0.000 1.016 45 Y HN 0.027 nan 8.280 nan 0.000 0.580 46 A N 1.445 124.551 122.820 0.475 0.000 2.313 46 A HA 0.829 5.141 4.320 -0.013 0.000 0.261 46 A C 0.507 178.217 177.584 0.210 0.000 1.090 46 A CA 0.725 52.947 52.037 0.309 0.000 0.807 46 A CB 0.688 19.874 19.000 0.310 0.000 1.055 46 A HN 1.511 nan 8.150 nan 0.000 0.492 47 A N -0.733 122.172 122.820 0.141 0.000 2.552 47 A HA 0.534 4.846 4.320 -0.013 0.000 0.308 47 A C -1.000 176.618 177.584 0.057 0.000 1.114 47 A CA -0.585 51.509 52.037 0.095 0.000 0.610 47 A CB -0.314 18.744 19.000 0.096 0.000 1.402 47 A HN 1.840 nan 8.150 nan 0.000 0.563 48 L N 1.254 122.484 121.223 0.012 0.000 2.667 48 L HA 0.399 4.731 4.340 -0.013 0.000 0.278 48 L C 1.375 178.226 176.870 -0.031 0.000 1.217 48 L CA 2.710 57.509 54.840 -0.069 0.000 0.935 48 L CB -0.244 41.682 42.059 -0.222 0.000 1.193 48 L HN 2.202 nan 8.230 nan 0.000 0.493 49 G N 2.019 110.712 108.800 -0.178 0.000 2.213 49 G HA2 0.131 4.083 3.960 -0.013 0.000 0.226 49 G HA3 0.131 4.083 3.960 -0.013 0.000 0.226 49 G C 1.046 175.926 174.900 -0.033 0.000 0.992 49 G CA 0.142 45.117 45.100 -0.208 0.000 0.632 49 G HN 2.050 nan 8.290 nan 0.000 0.511 50 G N -1.681 107.131 108.800 0.019 0.000 2.660 50 G HA2 0.159 4.111 3.960 -0.013 0.000 0.247 50 G HA3 0.159 4.111 3.960 -0.013 0.000 0.247 50 G C 0.676 175.638 174.900 0.103 0.000 1.328 50 G CA 0.681 45.819 45.100 0.063 0.000 0.884 50 G HN 1.178 nan 8.290 nan 0.000 0.531 51 T N -0.485 114.144 114.554 0.124 0.000 2.770 51 T HA -0.129 4.213 4.350 -0.013 0.000 0.263 51 T C 2.493 177.252 174.700 0.098 0.000 1.039 51 T CA 2.374 64.559 62.100 0.142 0.000 1.142 51 T CB -0.570 68.403 68.868 0.176 0.000 0.868 51 T HN 1.006 nan 8.240 nan 0.000 0.435 52 c N 1.274 119.932 118.600 0.095 0.000 2.367 52 c HA -0.120 4.442 4.570 -0.013 0.000 0.276 52 c C 2.767 176.874 174.090 0.029 0.000 1.195 52 c CA 0.983 57.356 56.329 0.073 0.000 1.756 52 c CB -1.206 41.349 42.510 0.075 0.000 2.046 52 c HN 0.383 nan 8.230 nan 0.000 0.453 53 V N 1.428 121.371 119.914 0.048 0.000 2.427 53 V HA -0.161 3.951 4.120 -0.013 0.000 0.248 53 V C 2.213 178.294 176.094 -0.023 0.000 1.051 53 V CA 2.381 64.703 62.300 0.037 0.000 1.048 53 V CB -0.631 31.273 31.823 0.135 0.000 0.666 53 V HN 0.601 nan 8.190 nan 0.000 0.456 54 N N -0.173 118.527 118.700 0.000 0.000 2.482 54 N HA 0.048 4.780 4.740 -0.013 0.000 0.179 54 N C 0.790 176.200 175.510 -0.168 0.000 1.039 54 N CA 1.481 54.535 53.050 0.006 0.000 0.884 54 N CB 1.366 39.944 38.487 0.150 0.000 1.113 54 N HN 0.518 nan 8.380 nan 0.000 0.440 55 V N -2.849 116.944 119.914 -0.202 0.000 3.342 55 V HA 0.682 4.794 4.120 -0.013 0.000 0.494 55 V C 0.174 176.188 176.094 -0.132 0.000 1.598 55 V CA -0.420 61.606 62.300 -0.457 0.000 1.948 55 V CB 0.548 32.398 31.823 0.045 0.000 1.274 55 V HN 0.173 nan 8.190 nan 0.000 0.650 56 G N -0.076 108.649 108.800 -0.125 0.000 3.255 56 G HA2 0.265 4.218 3.960 -0.013 0.000 0.161 56 G HA3 0.265 4.218 3.960 -0.013 0.000 0.161 56 G C 0.847 175.813 174.900 0.109 0.000 1.173 56 G CA 0.662 45.846 45.100 0.140 0.000 1.106 56 G HN 0.346 nan 8.290 nan 0.000 0.650 57 c N 0.236 118.895 118.600 0.099 0.000 2.393 57 c HA -0.011 4.551 4.570 -0.013 0.000 0.276 57 c C 2.816 176.879 174.090 -0.045 0.000 1.215 57 c CA 1.119 57.478 56.329 0.051 0.000 1.743 57 c CB -1.542 40.997 42.510 0.049 0.000 2.044 57 c HN 0.273 nan 8.230 nan 0.000 0.464 58 V N 2.987 122.865 119.914 -0.060 0.000 2.237 58 V HA -0.136 3.976 4.120 -0.013 0.000 0.245 58 V C 0.369 176.383 176.094 -0.132 0.000 1.046 58 V CA 2.713 64.952 62.300 -0.102 0.000 1.007 58 V CB -1.954 29.817 31.823 -0.086 0.000 0.638 58 V HN 0.411 nan 8.190 nan 0.000 0.445 59 P HA -0.167 nan 4.420 nan 0.000 0.219 59 P C 1.395 178.688 177.300 -0.012 0.000 1.150 59 P CA 1.599 64.601 63.100 -0.162 0.000 0.814 59 P CB -0.040 31.433 31.700 -0.379 0.000 0.787 60 K N 1.164 121.615 120.400 0.085 0.000 2.148 60 K HA -0.153 4.159 4.320 -0.013 0.000 0.204 60 K C 2.171 178.673 176.600 -0.164 0.000 1.050 60 K CA 1.614 57.906 56.287 0.008 0.000 0.942 60 K CB -0.710 31.791 32.500 0.001 0.000 0.724 60 K HN -0.105 nan 8.250 nan 0.000 0.446 61 K N 1.069 121.343 120.400 -0.210 0.000 2.097 61 K HA 0.050 4.362 4.320 -0.013 0.000 0.205 61 K C 1.880 178.348 176.600 -0.221 0.000 1.050 61 K CA 1.250 57.334 56.287 -0.339 0.000 0.938 61 K CB -0.285 31.958 32.500 -0.428 0.000 0.718 61 K HN 0.272 nan 8.250 nan 0.000 0.442 62 L N -0.009 121.117 121.223 -0.162 0.000 2.012 62 L HA -0.193 4.139 4.340 -0.013 0.000 0.210 62 L C 2.530 179.343 176.870 -0.095 0.000 1.073 62 L CA 1.663 56.435 54.840 -0.114 0.000 0.748 62 L CB -0.375 41.613 42.059 -0.118 0.000 0.891 62 L HN 0.284 nan 8.230 nan 0.000 0.431 63 M N -1.251 118.269 119.600 -0.133 0.000 2.175 63 M HA -0.164 4.308 4.480 -0.013 0.000 0.264 63 M C 2.243 178.496 176.300 -0.078 0.000 1.063 63 M CA 1.219 56.429 55.300 -0.150 0.000 1.119 63 M CB -0.294 32.159 32.600 -0.245 0.000 1.377 63 M HN 0.035 nan 8.290 nan 0.000 0.415 64 V N 0.038 119.879 119.914 -0.122 0.000 2.343 64 V HA -0.244 3.868 4.120 -0.013 0.000 0.247 64 V C 2.298 178.369 176.094 -0.038 0.000 1.051 64 V CA 2.213 64.469 62.300 -0.074 0.000 1.036 64 V CB -1.098 30.678 31.823 -0.079 0.000 0.654 64 V HN 0.507 nan 8.190 nan 0.000 0.451 65 T N 0.577 115.097 114.554 -0.057 0.000 2.635 65 T HA -0.191 4.151 4.350 -0.013 0.000 0.267 65 T C 1.916 176.634 174.700 0.029 0.000 1.040 65 T CA 1.800 63.871 62.100 -0.049 0.000 1.156 65 T CB -0.782 68.070 68.868 -0.027 0.000 0.863 65 T HN 0.620 nan 8.240 nan 0.000 0.430 66 G N 0.905 109.819 108.800 0.191 0.000 2.422 66 G HA2 -0.004 3.948 3.960 -0.013 0.000 0.218 66 G HA3 -0.004 3.948 3.960 -0.013 0.000 0.218 66 G C 1.794 176.937 174.900 0.405 0.000 1.146 66 G CA 0.819 46.185 45.100 0.442 0.000 0.769 66 G HN 0.605 nan 8.290 nan 0.000 0.547 67 A N 0.156 123.159 122.820 0.304 0.000 2.070 67 A HA -0.033 4.279 4.320 -0.013 0.000 0.220 67 A C 2.254 179.838 177.584 0.001 0.000 1.159 67 A CA 1.752 53.903 52.037 0.190 0.000 0.656 67 A CB -0.297 18.806 19.000 0.171 0.000 0.800 67 A HN 0.456 nan 8.150 nan 0.000 0.453 68 Q N -1.700 118.035 119.800 -0.108 0.000 2.230 68 Q HA -0.154 4.178 4.340 -0.013 0.000 0.202 68 Q C 1.508 177.263 176.000 -0.408 0.000 0.963 68 Q CA 1.318 56.935 55.803 -0.309 0.000 0.866 68 Q CB -0.276 28.236 28.738 -0.376 0.000 0.931 68 Q HN 0.842 nan 8.270 nan 0.000 0.452 69 Y N 0.161 120.462 120.300 0.001 0.000 2.298 69 Y HA -0.298 4.244 4.550 -0.014 0.000 0.287 69 Y C 2.200 178.093 175.900 -0.011 0.000 1.164 69 Y CA 1.359 59.488 58.100 0.049 0.000 1.229 69 Y CB -0.433 38.048 38.460 0.037 0.000 0.977 69 Y HN 0.220 nan 8.280 nan 0.000 0.538 70 M N 0.025 119.655 119.600 0.049 0.000 2.086 70 M HA -0.244 4.228 4.480 -0.013 0.000 0.261 70 M C 1.244 177.565 176.300 0.036 0.000 1.067 70 M CA 2.178 57.494 55.300 0.026 0.000 1.116 70 M CB -0.087 32.499 32.600 -0.023 0.000 1.348 70 M HN 0.094 nan 8.290 nan 0.000 0.407 71 D N -0.412 119.960 120.400 -0.047 0.000 2.097 71 D HA -0.160 4.472 4.640 -0.013 0.000 0.197 71 D C 1.961 178.272 176.300 0.019 0.000 0.984 71 D CA 1.273 55.248 54.000 -0.042 0.000 0.826 71 D CB -0.598 40.119 40.800 -0.139 0.000 0.973 71 D HN 0.466 nan 8.370 nan 0.000 0.460 72 H N 0.509 119.613 119.070 0.057 0.000 2.290 72 H HA -0.056 4.492 4.556 -0.013 0.000 0.298 72 H C 2.438 177.840 175.328 0.122 0.000 1.087 72 H CA 0.727 56.813 56.048 0.063 0.000 1.291 72 H CB -0.722 29.054 29.762 0.024 0.000 1.369 72 H HN 0.161 nan 8.280 nan 0.000 0.492 73 L N 0.199 121.585 121.223 0.272 0.000 1.997 73 L HA -0.262 4.070 4.340 -0.013 0.000 0.216 73 L C 2.865 179.962 176.870 0.377 0.000 1.074 73 L CA 1.893 56.912 54.840 0.298 0.000 0.763 73 L CB -0.513 41.697 42.059 0.252 0.000 0.890 73 L HN 0.211 nan 8.230 nan 0.000 0.434 74 R N 0.561 121.220 120.500 0.265 0.000 2.073 74 R HA -0.187 4.145 4.340 -0.013 0.000 0.234 74 R C 2.121 178.562 176.300 0.235 0.000 1.134 74 R CA 1.790 58.021 56.100 0.219 0.000 0.952 74 R CB -0.158 30.236 30.300 0.157 0.000 0.850 74 R HN 0.394 nan 8.270 nan 0.000 0.433 75 E N 0.266 120.617 120.200 0.252 0.000 2.204 75 E HA -0.164 4.178 4.350 -0.013 0.000 0.195 75 E C 1.951 178.795 176.600 0.407 0.000 0.990 75 E CA 1.437 58.022 56.400 0.308 0.000 0.821 75 E CB 0.009 29.898 29.700 0.315 0.000 0.750 75 E HN 0.505 nan 8.360 nan 0.000 0.477 76 S N 0.871 116.799 115.700 0.379 0.000 2.399 76 S HA -0.136 4.326 4.470 -0.013 0.000 0.231 76 S C 2.219 177.158 174.600 0.565 0.000 1.022 76 S CA 0.855 59.331 58.200 0.460 0.000 0.983 76 S CB -0.167 63.217 63.200 0.305 0.000 0.803 76 S HN 0.283 nan 8.310 nan 0.000 0.480 77 A N 1.925 124.972 122.820 0.379 0.000 1.940 77 A HA 0.138 4.450 4.320 -0.013 0.000 0.219 77 A C 2.423 180.111 177.584 0.172 0.000 1.176 77 A CA 1.630 53.807 52.037 0.233 0.000 0.631 77 A CB -1.830 17.226 19.000 0.092 0.000 0.814 77 A HN 0.720 nan 8.150 nan 0.000 0.446 78 G N -1.868 107.019 108.800 0.146 0.000 2.470 78 G HA2 -0.098 3.854 3.960 -0.013 0.000 0.220 78 G HA3 -0.098 3.854 3.960 -0.013 0.000 0.220 78 G C 0.929 175.657 174.900 -0.286 0.000 1.121 78 G CA 0.853 45.899 45.100 -0.091 0.000 0.766 78 G HN 0.491 nan 8.290 nan 0.000 0.553 79 F N 0.140 120.191 119.950 0.168 0.000 2.641 79 F HA 0.394 4.914 4.527 -0.012 0.000 0.302 79 F C 1.773 177.619 175.800 0.077 0.000 1.098 79 F CA 0.210 58.307 58.000 0.161 0.000 1.318 79 F CB 0.726 39.890 39.000 0.273 0.000 1.035 79 F HN 0.194 nan 8.300 nan 0.000 0.551 80 G N -0.974 107.907 108.800 0.136 0.000 2.141 80 G HA2 -0.287 3.665 3.960 -0.013 0.000 0.231 80 G HA3 -0.287 3.665 3.960 -0.013 0.000 0.231 80 G C -0.233 174.573 174.900 -0.156 0.000 0.984 80 G CA -0.725 44.344 45.100 -0.051 0.000 0.660 80 G HN 0.244 nan 8.290 nan 0.000 0.525 81 W N 1.206 122.604 121.300 0.163 0.000 2.287 81 W HA 0.649 5.301 4.660 -0.013 0.000 0.313 81 W C 0.632 177.243 176.519 0.155 0.000 1.267 81 W CA -0.347 57.116 57.345 0.197 0.000 1.201 81 W CB 0.697 30.322 29.460 0.276 0.000 1.196 81 W HN 0.153 nan 8.180 nan 0.000 0.536 82 E N 3.152 123.533 120.200 0.302 0.000 2.248 82 E HA 0.634 4.976 4.350 -0.013 0.000 0.267 82 E C -0.965 175.789 176.600 0.256 0.000 0.877 82 E CA -0.903 55.555 56.400 0.097 0.000 0.759 82 E CB 1.923 31.641 29.700 0.030 0.000 1.182 82 E HN 0.299 nan 8.360 nan 0.000 0.418 83 F N -1.332 118.689 119.950 0.119 0.000 2.817 83 F HA 0.334 4.854 4.527 -0.012 0.000 0.317 83 F C -1.128 174.716 175.800 0.073 0.000 1.168 83 F CA -1.455 56.604 58.000 0.098 0.000 0.911 83 F CB 0.559 39.626 39.000 0.112 0.000 1.337 83 F HN 0.154 nan 8.300 nan 0.000 0.464 84 D N 1.080 121.639 120.400 0.266 0.000 2.383 84 D HA 0.272 4.904 4.640 -0.013 0.000 0.245 84 D C 1.451 177.869 176.300 0.198 0.000 1.263 84 D CA 0.630 54.714 54.000 0.139 0.000 0.936 84 D CB 1.115 41.992 40.800 0.127 0.000 1.053 84 D HN 0.870 nan 8.370 nan 0.000 0.507 85 G N 2.758 111.563 108.800 0.009 0.000 2.550 85 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.222 85 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.222 85 G C 1.359 176.323 174.900 0.107 0.000 1.113 85 G CA 1.309 46.437 45.100 0.047 0.000 0.748 85 G HN 0.568 nan 8.290 nan 0.000 0.585 86 S N 0.149 115.897 115.700 0.080 0.000 2.524 86 S HA 0.049 4.511 4.470 -0.013 0.000 0.216 86 S C 2.169 176.815 174.600 0.077 0.000 0.987 86 S CA 0.989 59.229 58.200 0.066 0.000 0.909 86 S CB -0.058 63.167 63.200 0.042 0.000 0.781 86 S HN 0.535 nan 8.310 nan 0.000 0.521 87 S N 0.974 116.734 115.700 0.099 0.000 2.607 87 S HA 0.180 4.642 4.470 -0.013 0.000 0.224 87 S C 0.473 175.127 174.600 0.090 0.000 0.969 87 S CA -0.278 57.976 58.200 0.090 0.000 0.927 87 S CB -0.654 62.604 63.200 0.096 0.000 0.772 87 S HN 0.301 nan 8.310 nan 0.000 0.533 88 V N 3.176 123.158 119.914 0.113 0.000 2.508 88 V HA 0.418 4.530 4.120 -0.013 0.000 0.281 88 V C 0.075 176.207 176.094 0.063 0.000 1.041 88 V CA -0.308 62.049 62.300 0.095 0.000 1.016 88 V CB 0.221 32.128 31.823 0.141 0.000 0.984 88 V HN 0.678 nan 8.190 nan 0.000 0.478 89 K N 3.842 124.269 120.400 0.044 0.000 2.502 89 K HA 0.853 5.165 4.320 -0.013 0.000 0.257 89 K C -0.916 175.709 176.600 0.041 0.000 0.938 89 K CA -0.723 55.591 56.287 0.045 0.000 0.819 89 K CB 2.211 34.744 32.500 0.056 0.000 1.333 89 K HN 0.595 nan 8.250 nan 0.000 0.434 90 A N 2.741 125.588 122.820 0.044 0.000 2.316 90 A HA 0.241 4.553 4.320 -0.013 0.000 0.311 90 A C -0.702 177.031 177.584 0.248 0.000 1.339 90 A CA -0.632 51.434 52.037 0.050 0.000 0.960 90 A CB -0.266 18.646 19.000 -0.146 0.000 1.152 90 A HN 0.688 nan 8.150 nan 0.000 0.547 91 N N 3.298 122.158 118.700 0.265 0.000 2.521 91 N HA -0.017 4.715 4.740 -0.013 0.000 0.236 91 N C 0.887 176.611 175.510 0.356 0.000 1.067 91 N CA -0.631 52.582 53.050 0.271 0.000 0.939 91 N CB 0.107 38.685 38.487 0.151 0.000 1.201 91 N HN 0.869 nan 8.380 nan 0.000 0.511 92 W N 4.777 126.209 121.300 0.220 0.000 2.338 92 W HA -0.199 4.455 4.660 -0.011 0.000 0.304 92 W C 0.742 177.265 176.519 0.006 0.000 1.212 92 W CA 1.197 58.579 57.345 0.062 0.000 1.264 92 W CB 0.252 29.767 29.460 0.093 0.000 1.142 92 W HN 0.490 nan 8.180 nan 0.000 0.512 93 K N 0.323 120.815 120.400 0.152 0.000 2.063 93 K HA -0.261 4.051 4.320 -0.013 0.000 0.208 93 K C 1.975 178.536 176.600 -0.065 0.000 1.048 93 K CA 2.121 58.426 56.287 0.030 0.000 0.928 93 K CB -0.414 32.154 32.500 0.112 0.000 0.713 93 K HN -0.106 nan 8.250 nan 0.000 0.442 94 K N 1.533 121.921 120.400 -0.020 0.000 2.155 94 K HA -0.105 4.207 4.320 -0.013 0.000 0.203 94 K C 1.906 178.440 176.600 -0.110 0.000 1.052 94 K CA 0.840 57.103 56.287 -0.039 0.000 0.948 94 K CB -0.278 32.224 32.500 0.004 0.000 0.728 94 K HN 0.050 nan 8.250 nan 0.000 0.448 95 L N 0.484 121.602 121.223 -0.175 0.000 2.017 95 L HA -0.076 4.256 4.340 -0.013 0.000 0.208 95 L C 1.855 178.490 176.870 -0.392 0.000 1.073 95 L CA 1.549 56.214 54.840 -0.292 0.000 0.745 95 L CB -0.391 41.389 42.059 -0.465 0.000 0.894 95 L HN 0.183 nan 8.230 nan 0.000 0.432 96 I N 0.196 120.445 120.570 -0.534 0.000 2.286 96 I HA -0.208 3.954 4.170 -0.013 0.000 0.248 96 I C 2.692 178.666 176.117 -0.238 0.000 1.115 96 I CA 1.402 62.423 61.300 -0.466 0.000 1.392 96 I CB -2.058 35.627 38.000 -0.525 0.000 1.065 96 I HN 0.382 nan 8.210 nan 0.000 0.418 97 A N 0.918 123.640 122.820 -0.163 0.000 1.898 97 A HA -0.050 4.262 4.320 -0.013 0.000 0.216 97 A C 2.586 180.118 177.584 -0.086 0.000 1.181 97 A CA 1.802 53.793 52.037 -0.077 0.000 0.620 97 A CB -0.694 18.281 19.000 -0.043 0.000 0.819 97 A HN 0.397 nan 8.150 nan 0.000 0.442 98 A N -0.038 122.715 122.820 -0.112 0.000 1.873 98 A HA -0.152 4.161 4.320 -0.013 0.000 0.215 98 A C 2.184 179.693 177.584 -0.124 0.000 1.186 98 A CA 1.935 53.912 52.037 -0.101 0.000 0.616 98 A CB -0.446 18.496 19.000 -0.096 0.000 0.823 98 A HN 0.422 nan 8.150 nan 0.000 0.442 99 K N 0.098 120.395 120.400 -0.171 0.000 2.032 99 K HA -0.212 4.101 4.320 -0.013 0.000 0.209 99 K C 1.554 178.018 176.600 -0.225 0.000 1.048 99 K CA 1.916 58.082 56.287 -0.203 0.000 0.927 99 K CB -0.497 31.856 32.500 -0.245 0.000 0.712 99 K HN 0.400 nan 8.250 nan 0.000 0.441 100 N N 1.450 120.032 118.700 -0.196 0.000 2.149 100 N HA -0.184 4.549 4.740 -0.013 0.000 0.188 100 N C 1.748 177.203 175.510 -0.091 0.000 1.019 100 N CA 1.336 54.280 53.050 -0.178 0.000 0.857 100 N CB -0.208 38.327 38.487 0.080 0.000 0.997 100 N HN 0.456 nan 8.380 nan 0.000 0.426 101 E N 0.391 120.557 120.200 -0.056 0.000 2.072 101 E HA -0.026 4.316 4.350 -0.013 0.000 0.191 101 E C 1.831 178.397 176.600 -0.057 0.000 0.985 101 E CA 1.021 57.405 56.400 -0.027 0.000 0.801 101 E CB -0.060 29.622 29.700 -0.031 0.000 0.750 101 E HN 0.322 nan 8.360 nan 0.000 0.452 102 A N 0.292 123.054 122.820 -0.097 0.000 1.902 102 A HA -0.140 4.172 4.320 -0.013 0.000 0.217 102 A C 2.386 179.903 177.584 -0.112 0.000 1.181 102 A CA 1.511 53.486 52.037 -0.103 0.000 0.623 102 A CB -0.618 18.313 19.000 -0.115 0.000 0.818 102 A HN 0.232 nan 8.150 nan 0.000 0.443 103 V N -0.489 119.325 119.914 -0.168 0.000 2.379 103 V HA -0.187 3.926 4.120 -0.013 0.000 0.245 103 V C 2.465 178.544 176.094 -0.025 0.000 1.044 103 V CA 1.782 63.979 62.300 -0.171 0.000 1.036 103 V CB -0.690 30.892 31.823 -0.400 0.000 0.664 103 V HN 0.576 nan 8.190 nan 0.000 0.453 104 L N 0.413 121.659 121.223 0.038 0.000 2.046 104 L HA -0.175 4.157 4.340 -0.013 0.000 0.208 104 L C 2.133 179.031 176.870 0.046 0.000 1.077 104 L CA 2.042 56.972 54.840 0.150 0.000 0.747 104 L CB -0.870 41.295 42.059 0.177 0.000 0.896 104 L HN 0.298 nan 8.230 nan 0.000 0.432 105 D N -0.225 120.173 120.400 -0.004 0.000 2.133 105 D HA -0.232 4.400 4.640 -0.013 0.000 0.195 105 D C 2.260 178.517 176.300 -0.072 0.000 0.997 105 D CA 2.038 56.014 54.000 -0.040 0.000 0.840 105 D CB -0.157 40.609 40.800 -0.057 0.000 0.947 105 D HN 0.460 nan 8.370 nan 0.000 0.452 106 I N 1.077 121.600 120.570 -0.079 0.000 2.202 106 I HA -0.225 3.937 4.170 -0.013 0.000 0.242 106 I C 2.053 178.129 176.117 -0.068 0.000 1.091 106 I CA 0.625 61.841 61.300 -0.140 0.000 1.368 106 I CB -0.259 37.671 38.000 -0.117 0.000 1.058 106 I HN -0.086 nan 8.210 nan 0.000 0.410 107 N N 1.488 120.221 118.700 0.054 0.000 2.060 107 N HA -0.226 4.506 4.740 -0.013 0.000 0.195 107 N C 1.766 177.306 175.510 0.050 0.000 1.028 107 N CA 1.553 54.668 53.050 0.108 0.000 0.861 107 N CB -0.389 38.158 38.487 0.100 0.000 1.029 107 N HN 0.409 nan 8.380 nan 0.000 0.428 108 K N 0.419 120.822 120.400 0.005 0.000 2.057 108 K HA -0.040 4.272 4.320 -0.013 0.000 0.207 108 K C 2.236 178.819 176.600 -0.029 0.000 1.049 108 K CA 1.129 57.409 56.287 -0.012 0.000 0.931 108 K CB -0.248 32.241 32.500 -0.019 0.000 0.714 108 K HN 0.065 nan 8.250 nan 0.000 0.440 109 S N 0.000 115.647 115.700 -0.089 0.000 2.382 109 S HA -0.160 4.303 4.470 -0.013 0.000 0.228 109 S C 1.817 176.335 174.600 -0.136 0.000 1.027 109 S CA 1.098 59.205 58.200 -0.155 0.000 0.991 109 S CB -0.210 62.829 63.200 -0.269 0.000 0.823 109 S HN 0.279 nan 8.310 nan 0.000 0.469 110 Y N 1.651 121.927 120.300 -0.039 0.000 2.314 110 Y HA 0.124 4.668 4.550 -0.010 0.000 0.293 110 Y C 2.463 178.423 175.900 0.100 0.000 1.129 110 Y CA 1.039 59.136 58.100 -0.004 0.000 1.201 110 Y CB -0.547 37.925 38.460 0.020 0.000 0.999 110 Y HN 0.458 nan 8.280 nan 0.000 0.541 111 E N -0.343 119.965 120.200 0.179 0.000 2.072 111 E HA -0.135 4.207 4.350 -0.013 0.000 0.191 111 E C 2.535 179.216 176.600 0.135 0.000 0.985 111 E CA 1.076 57.542 56.400 0.111 0.000 0.801 111 E CB -0.485 29.206 29.700 -0.014 0.000 0.750 111 E HN 0.450 nan 8.360 nan 0.000 0.452 112 G N 1.446 110.289 108.800 0.072 0.000 2.442 112 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.219 112 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.219 112 G C 1.556 176.499 174.900 0.071 0.000 1.141 112 G CA 0.903 46.035 45.100 0.053 0.000 0.763 112 G HN 0.317 nan 8.290 nan 0.000 0.554 113 M N -0.752 118.885 119.600 0.062 0.000 2.117 113 M HA 0.010 4.482 4.480 -0.013 0.000 0.262 113 M C 2.227 178.543 176.300 0.026 0.000 1.065 113 M CA 1.421 56.740 55.300 0.032 0.000 1.114 113 M CB -0.199 32.378 32.600 -0.038 0.000 1.361 113 M HN 0.215 nan 8.290 nan 0.000 0.408 114 F N 1.085 121.097 119.950 0.102 0.000 2.113 114 F HA -0.190 4.330 4.527 -0.012 0.000 0.297 114 F C 2.272 178.114 175.800 0.070 0.000 1.103 114 F CA 1.509 59.565 58.000 0.094 0.000 1.248 114 F CB -0.932 38.099 39.000 0.051 0.000 0.999 114 F HN 0.268 nan 8.300 nan 0.000 0.475 115 N N 0.245 119.082 118.700 0.229 0.000 2.137 115 N HA -0.178 4.554 4.740 -0.013 0.000 0.190 115 N C 1.167 176.738 175.510 0.101 0.000 1.017 115 N CA 1.684 54.815 53.050 0.136 0.000 0.859 115 N CB -0.515 38.028 38.487 0.092 0.000 1.002 115 N HN 0.289 nan 8.380 nan 0.000 0.428 116 D N -0.521 119.934 120.400 0.092 0.000 2.354 116 D HA 0.042 4.675 4.640 -0.013 0.000 0.209 116 D C -0.050 176.288 176.300 0.063 0.000 1.015 116 D CA 0.537 54.578 54.000 0.069 0.000 0.867 116 D CB 0.165 41.003 40.800 0.063 0.000 0.933 116 D HN 0.063 nan 8.370 nan 0.000 0.520 117 T N 1.152 115.747 114.554 0.069 0.000 2.770 117 T HA 0.247 4.589 4.350 -0.013 0.000 0.297 117 T C -0.007 174.702 174.700 0.015 0.000 0.997 117 T CA -0.629 61.485 62.100 0.023 0.000 0.949 117 T CB 2.032 70.908 68.868 0.014 0.000 0.941 117 T HN -0.144 nan 8.240 nan 0.000 0.457 118 E N 2.069 122.264 120.200 -0.009 0.000 2.360 118 E HA 0.435 4.778 4.350 -0.013 0.000 0.269 118 E C 1.302 177.902 176.600 0.001 0.000 1.022 118 E CA 0.969 57.374 56.400 0.008 0.000 0.887 118 E CB 0.019 29.715 29.700 -0.006 0.000 0.990 118 E HN 0.810 nan 8.360 nan 0.000 0.426 119 G N 3.232 112.061 108.800 0.050 0.000 2.179 119 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.260 119 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.260 119 G C -0.314 174.655 174.900 0.115 0.000 0.977 119 G CA 0.330 45.472 45.100 0.070 0.000 0.641 119 G HN 0.564 nan 8.290 nan 0.000 0.533 120 L N 1.735 123.033 121.223 0.125 0.000 2.345 120 L HA 0.715 5.047 4.340 -0.013 0.000 0.274 120 L C -1.261 175.831 176.870 0.369 0.000 0.999 120 L CA -1.202 53.750 54.840 0.186 0.000 0.849 120 L CB 1.401 43.475 42.059 0.024 0.000 1.220 120 L HN 0.052 nan 8.230 nan 0.000 0.422 121 D N 4.067 124.704 120.400 0.394 0.000 2.248 121 D HA 0.311 4.943 4.640 -0.013 0.000 0.246 121 D C -1.088 175.248 176.300 0.061 0.000 1.027 121 D CA 0.045 54.193 54.000 0.247 0.000 0.853 121 D CB 2.105 43.029 40.800 0.207 0.000 1.243 121 D HN 0.301 nan 8.370 nan 0.000 0.462 122 F N 1.813 121.451 119.950 -0.519 0.000 2.422 122 F HA 0.547 5.067 4.527 -0.011 0.000 0.333 122 F C -1.280 173.981 175.800 -0.899 0.000 1.095 122 F CA -0.865 56.637 58.000 -0.829 0.000 1.038 122 F CB 0.714 39.003 39.000 -1.184 0.000 1.156 122 F HN 0.107 nan 8.300 nan 0.000 0.483 123 F N 6.643 125.881 119.950 -1.186 0.000 2.507 123 F HA 0.412 4.932 4.527 -0.012 0.000 0.328 123 F C -0.847 174.217 175.800 -1.227 0.000 1.136 123 F CA -0.972 56.490 58.000 -0.897 0.000 0.930 123 F CB 1.581 40.290 39.000 -0.485 0.000 1.166 123 F HN 0.290 nan 8.300 nan 0.000 0.436 124 L N 3.811 124.641 121.223 -0.654 0.000 2.319 124 L HA 0.821 5.153 4.340 -0.013 0.000 0.280 124 L C 0.208 176.973 176.870 -0.174 0.000 1.099 124 L CA 0.681 55.310 54.840 -0.350 0.000 0.828 124 L CB 0.121 42.169 42.059 -0.018 0.000 1.150 124 L HN 0.789 nan 8.230 nan 0.000 0.442 125 G N 3.111 111.785 108.800 -0.210 0.000 2.340 125 G HA2 -0.027 3.925 3.960 -0.013 0.000 0.282 125 G HA3 -0.027 3.925 3.960 -0.013 0.000 0.282 125 G C -2.098 172.628 174.900 -0.291 0.000 1.312 125 G CA -0.771 44.257 45.100 -0.121 0.000 0.942 125 G HN 0.509 nan 8.290 nan 0.000 0.495 126 W N 1.100 122.313 121.300 -0.145 0.000 2.314 126 W HA 0.589 5.242 4.660 -0.012 0.000 0.310 126 W C 0.737 177.176 176.519 -0.133 0.000 1.075 126 W CA 0.313 57.559 57.345 -0.165 0.000 1.253 126 W CB 1.806 31.154 29.460 -0.188 0.000 1.238 126 W HN 0.886 nan 8.180 nan 0.000 0.440 127 G N 2.251 111.051 108.800 -0.000 0.000 2.390 127 G HA2 0.524 4.476 3.960 -0.013 0.000 0.270 127 G HA3 0.524 4.476 3.960 -0.013 0.000 0.270 127 G C -0.419 174.489 174.900 0.013 0.000 1.211 127 G CA -0.293 44.790 45.100 -0.029 0.000 0.842 127 G HN 0.452 nan 8.290 nan 0.000 0.519 128 S N 0.778 116.476 115.700 -0.005 0.000 2.625 128 S HA 0.604 5.066 4.470 -0.013 0.000 0.271 128 S C -1.330 173.259 174.600 -0.018 0.000 1.161 128 S CA -0.953 57.245 58.200 -0.003 0.000 0.820 128 S CB 1.571 64.773 63.200 0.004 0.000 1.137 128 S HN 0.348 nan 8.310 nan 0.000 0.470 129 L N 2.100 123.313 121.223 -0.017 0.000 2.260 129 L HA 0.522 4.854 4.340 -0.013 0.000 0.289 129 L C 1.404 178.260 176.870 -0.025 0.000 1.057 129 L CA 0.241 55.067 54.840 -0.022 0.000 0.811 129 L CB 0.561 42.608 42.059 -0.021 0.000 1.184 129 L HN 1.062 nan 8.230 nan 0.000 0.429 130 E N 1.439 121.623 120.200 -0.028 0.000 2.102 130 E HA 0.013 4.355 4.350 -0.013 0.000 0.190 130 E C 0.293 176.877 176.600 -0.028 0.000 0.971 130 E CA 0.786 57.169 56.400 -0.028 0.000 0.821 130 E CB 0.571 30.253 29.700 -0.030 0.000 0.777 130 E HN 0.775 nan 8.360 nan 0.000 0.460 131 S N -1.768 113.914 115.700 -0.029 0.000 2.800 131 S HA 0.232 4.694 4.470 -0.013 0.000 0.293 131 S C 0.327 174.906 174.600 -0.034 0.000 1.209 131 S CA -0.830 57.352 58.200 -0.030 0.000 0.884 131 S CB 0.885 64.067 63.200 -0.029 0.000 1.244 131 S HN 0.026 nan 8.310 nan 0.000 0.540 132 K N 0.228 120.605 120.400 -0.039 0.000 2.288 132 K HA 0.140 4.452 4.320 -0.013 0.000 0.201 132 K C 0.115 176.683 176.600 -0.054 0.000 1.048 132 K CA 1.309 57.566 56.287 -0.050 0.000 0.956 132 K CB -0.339 32.128 32.500 -0.054 0.000 0.746 132 K HN 0.594 nan 8.250 nan 0.000 0.461 133 N N -0.502 118.173 118.700 -0.042 0.000 2.377 133 N HA 0.118 4.850 4.740 -0.013 0.000 0.259 133 N C -1.866 173.634 175.510 -0.016 0.000 1.332 133 N CA -0.266 52.764 53.050 -0.033 0.000 0.877 133 N CB 1.979 40.442 38.487 -0.041 0.000 1.299 133 N HN -0.187 nan 8.380 nan 0.000 0.501 134 V N 1.072 120.973 119.914 -0.021 0.000 2.525 134 V HA 0.444 4.556 4.120 -0.013 0.000 0.299 134 V C -0.452 175.625 176.094 -0.029 0.000 1.034 134 V CA -0.854 61.434 62.300 -0.021 0.000 0.863 134 V CB 2.116 33.923 31.823 -0.026 0.000 0.999 134 V HN -0.206 nan 8.190 nan 0.000 0.423 135 V N 5.603 125.495 119.914 -0.037 0.000 2.398 135 V HA 0.499 4.611 4.120 -0.013 0.000 0.286 135 V C -0.026 176.023 176.094 -0.076 0.000 1.026 135 V CA -0.563 61.703 62.300 -0.056 0.000 0.868 135 V CB 1.901 33.678 31.823 -0.076 0.000 0.982 135 V HN 0.613 nan 8.190 nan 0.000 0.443 136 V N 5.497 125.374 119.914 -0.061 0.000 2.532 136 V HA 0.491 4.603 4.120 -0.013 0.000 0.295 136 V C -0.153 175.905 176.094 -0.061 0.000 1.041 136 V CA -0.520 61.744 62.300 -0.061 0.000 0.926 136 V CB 2.025 33.825 31.823 -0.039 0.000 0.992 136 V HN 0.608 nan 8.190 nan 0.000 0.457 137 V N 5.733 125.606 119.914 -0.068 0.000 2.378 137 V HA 0.546 4.658 4.120 -0.013 0.000 0.288 137 V C 0.052 176.148 176.094 0.002 0.000 1.016 137 V CA -0.695 61.576 62.300 -0.048 0.000 0.840 137 V CB 1.440 33.202 31.823 -0.101 0.000 0.994 137 V HN 0.833 nan 8.190 nan 0.000 0.431 138 R N 2.427 122.960 120.500 0.054 0.000 2.828 138 R HA 0.490 4.822 4.340 -0.013 0.000 0.264 138 R C 0.598 176.974 176.300 0.127 0.000 1.022 138 R CA -0.879 55.259 56.100 0.063 0.000 1.021 138 R CB 1.753 32.069 30.300 0.027 0.000 1.163 138 R HN 0.584 nan 8.270 nan 0.000 0.494 139 E N 0.585 120.835 120.200 0.084 0.000 2.077 139 E HA -0.113 4.229 4.350 -0.013 0.000 0.193 139 E C 0.903 177.603 176.600 0.166 0.000 0.989 139 E CA 1.794 58.264 56.400 0.117 0.000 0.800 139 E CB 0.093 29.832 29.700 0.065 0.000 0.746 139 E HN 0.718 nan 8.360 nan 0.000 0.452 140 T N -4.326 110.208 114.554 -0.034 0.000 2.742 140 T HA 0.627 4.969 4.350 -0.013 0.000 0.282 140 T C 0.930 175.039 174.700 -0.985 0.000 1.025 140 T CA -0.205 61.640 62.100 -0.426 0.000 1.020 140 T CB 1.577 70.272 68.868 -0.290 0.000 1.317 140 T HN -0.083 nan 8.240 nan 0.000 0.538 141 A N -0.127 121.649 122.820 -1.740 0.000 2.121 141 A HA 0.141 4.453 4.320 -0.013 0.000 0.218 141 A C 1.001 178.223 177.584 -0.603 0.000 1.154 141 A CA 0.859 52.036 52.037 -1.433 0.000 0.679 141 A CB -0.976 16.982 19.000 -1.737 0.000 0.795 141 A HN 0.842 nan 8.150 nan 0.000 0.458 142 D N 0.307 120.431 120.400 -0.460 0.000 2.371 142 D HA 0.114 4.746 4.640 -0.013 0.000 0.256 142 D C -1.440 174.749 176.300 -0.184 0.000 1.193 142 D CA -2.041 51.803 54.000 -0.260 0.000 0.881 142 D CB 1.070 41.752 40.800 -0.196 0.000 1.143 142 D HN 0.107 nan 8.370 nan 0.000 0.473 143 P HA -0.121 nan 4.420 nan 0.000 0.228 143 P C 0.481 177.739 177.300 -0.070 0.000 1.151 143 P CA 0.893 63.939 63.100 -0.090 0.000 0.770 143 P CB 0.309 31.966 31.700 -0.071 0.000 0.786 144 K N -0.031 120.325 120.400 -0.074 0.000 2.393 144 K HA 0.080 4.392 4.320 -0.013 0.000 0.193 144 K C 1.187 177.757 176.600 -0.051 0.000 1.026 144 K CA -0.011 56.243 56.287 -0.055 0.000 1.064 144 K CB 0.135 32.605 32.500 -0.049 0.000 0.833 144 K HN 0.213 nan 8.250 nan 0.000 0.521 145 S N 0.857 116.517 115.700 -0.066 0.000 2.587 145 S HA 0.271 4.733 4.470 -0.013 0.000 0.260 145 S C 0.404 174.988 174.600 -0.027 0.000 1.353 145 S CA -0.864 57.306 58.200 -0.050 0.000 0.995 145 S CB 0.923 64.080 63.200 -0.072 0.000 0.912 145 S HN 0.186 nan 8.310 nan 0.000 0.568 146 A N 1.328 124.142 122.820 -0.010 0.000 2.511 146 A HA 0.430 4.742 4.320 -0.013 0.000 0.242 146 A C 0.265 177.852 177.584 0.005 0.000 1.069 146 A CA -0.636 51.401 52.037 0.000 0.000 0.763 146 A CB -0.392 18.614 19.000 0.010 0.000 1.001 146 A HN 0.890 nan 8.150 nan 0.000 0.498 147 V N 4.267 124.181 119.914 0.000 0.000 2.529 147 V HA -0.026 4.086 4.120 -0.013 0.000 0.292 147 V C 1.230 177.331 176.094 0.012 0.000 1.028 147 V CA 0.653 62.953 62.300 0.000 0.000 1.074 147 V CB 0.579 32.396 31.823 -0.010 0.000 0.958 147 V HN 1.070 nan 8.190 nan 0.000 0.481 148 K N 2.871 123.280 120.400 0.016 0.000 2.078 148 K HA 0.177 4.489 4.320 -0.013 0.000 0.203 148 K C 0.088 176.701 176.600 0.022 0.000 1.043 148 K CA 0.677 56.982 56.287 0.029 0.000 0.960 148 K CB 0.274 32.799 32.500 0.042 0.000 0.761 148 K HN 0.684 nan 8.250 nan 0.000 0.448 149 E N -0.542 119.650 120.200 -0.013 0.000 2.392 149 E HA 0.310 4.652 4.350 -0.013 0.000 0.279 149 E C -1.420 175.133 176.600 -0.078 0.000 0.964 149 E CA -0.570 55.806 56.400 -0.040 0.000 0.777 149 E CB 2.252 31.883 29.700 -0.115 0.000 1.249 149 E HN -0.047 nan 8.360 nan 0.000 0.449 150 R N 1.287 121.746 120.500 -0.067 0.000 2.407 150 R HA 0.598 4.931 4.340 -0.013 0.000 0.303 150 R C -0.773 175.478 176.300 -0.081 0.000 0.981 150 R CA -0.573 55.483 56.100 -0.073 0.000 0.905 150 R CB 0.818 31.090 30.300 -0.046 0.000 1.099 150 R HN 0.381 nan 8.270 nan 0.000 0.459 151 L N 2.621 123.793 121.223 -0.085 0.000 2.341 151 L HA 0.391 4.723 4.340 -0.013 0.000 0.278 151 L C -0.203 176.696 176.870 0.048 0.000 1.005 151 L CA -0.724 54.105 54.840 -0.018 0.000 0.818 151 L CB 1.925 43.896 42.059 -0.146 0.000 1.259 151 L HN 0.489 nan 8.230 nan 0.000 0.418 152 Q N 2.550 122.409 119.800 0.099 0.000 2.288 152 Q HA 0.627 4.959 4.340 -0.013 0.000 0.258 152 Q C -0.927 175.163 176.000 0.150 0.000 0.957 152 Q CA -0.439 55.407 55.803 0.072 0.000 0.919 152 Q CB 1.504 30.253 28.738 0.018 0.000 1.185 152 Q HN 0.754 nan 8.270 nan 0.000 0.408 153 A N 4.376 127.256 122.820 0.100 0.000 2.357 153 A HA 0.275 4.588 4.320 -0.013 0.000 0.295 153 A C -0.487 177.139 177.584 0.070 0.000 1.121 153 A CA -0.727 51.392 52.037 0.137 0.000 0.742 153 A CB 1.203 20.267 19.000 0.106 0.000 1.181 153 A HN 0.920 nan 8.150 nan 0.000 0.454 154 D N 0.809 121.263 120.400 0.090 0.000 2.117 154 D HA -0.034 4.598 4.640 -0.013 0.000 0.197 154 D C 0.307 176.420 176.300 -0.312 0.000 0.987 154 D CA 1.834 55.795 54.000 -0.065 0.000 0.829 154 D CB 0.056 40.885 40.800 0.048 0.000 0.961 154 D HN 0.690 nan 8.370 nan 0.000 0.460 155 H N -1.206 117.992 119.070 0.214 0.000 2.768 155 H HA 0.516 5.064 4.556 -0.013 0.000 0.371 155 H C -0.421 175.027 175.328 0.200 0.000 1.151 155 H CA -0.653 55.535 56.048 0.233 0.000 1.165 155 H CB 2.078 32.103 29.762 0.438 0.000 1.722 155 H HN -0.148 nan 8.280 nan 0.000 0.543 156 I N 3.159 123.860 120.570 0.218 0.000 2.478 156 I HA 0.092 4.254 4.170 -0.013 0.000 0.287 156 I C -0.967 175.269 176.117 0.197 0.000 1.042 156 I CA -0.755 60.633 61.300 0.147 0.000 1.067 156 I CB 2.322 40.341 38.000 0.032 0.000 1.233 156 I HN 0.127 nan 8.210 nan 0.000 0.431 157 L N 7.967 129.325 121.223 0.226 0.000 2.296 157 L HA 0.571 4.903 4.340 -0.013 0.000 0.286 157 L C -1.094 175.861 176.870 0.142 0.000 1.023 157 L CA -0.209 54.774 54.840 0.238 0.000 0.812 157 L CB 1.277 43.482 42.059 0.244 0.000 1.223 157 L HN 0.431 nan 8.230 nan 0.000 0.421 158 L N 6.099 127.397 121.223 0.125 0.000 2.264 158 L HA 0.711 5.043 4.340 -0.013 0.000 0.289 158 L C 0.343 177.269 176.870 0.094 0.000 1.044 158 L CA -0.272 54.619 54.840 0.086 0.000 0.807 158 L CB 1.343 43.443 42.059 0.068 0.000 1.192 158 L HN 0.861 nan 8.230 nan 0.000 0.425 159 A N 1.002 123.869 122.820 0.078 0.000 3.292 159 A HA 0.265 4.577 4.320 -0.013 0.000 0.231 159 A C 0.696 178.321 177.584 0.069 0.000 0.952 159 A CA -0.240 51.847 52.037 0.084 0.000 1.044 159 A CB -0.097 18.959 19.000 0.093 0.000 1.236 159 A HN 0.714 nan 8.150 nan 0.000 0.525 160 T N -2.962 111.629 114.554 0.062 0.000 3.107 160 T HA 0.461 4.803 4.350 -0.013 0.000 0.249 160 T C 1.356 176.108 174.700 0.087 0.000 1.096 160 T CA 0.985 63.114 62.100 0.048 0.000 1.012 160 T CB -0.040 68.843 68.868 0.026 0.000 0.977 160 T HN 2.070 nan 8.240 nan 0.000 0.527 161 G N 1.885 110.750 108.800 0.109 0.000 2.539 161 G HA2 -0.103 3.849 3.960 -0.013 0.000 0.256 161 G HA3 -0.103 3.849 3.960 -0.013 0.000 0.256 161 G C -0.030 174.974 174.900 0.174 0.000 1.233 161 G CA 0.014 45.201 45.100 0.145 0.000 0.936 161 G HN 1.462 nan 8.290 nan 0.000 0.571 162 S N -1.532 114.305 115.700 0.229 0.000 2.811 162 S HA 0.837 5.299 4.470 -0.013 0.000 0.311 162 S C -0.840 174.012 174.600 0.420 0.000 1.152 162 S CA 0.147 58.507 58.200 0.266 0.000 0.864 162 S CB 2.680 66.007 63.200 0.212 0.000 1.226 162 S HN 1.751 nan 8.310 nan 0.000 0.541 163 W N 0.565 121.929 121.300 0.107 0.000 3.296 163 W HA 0.397 5.049 4.660 -0.014 0.000 0.314 163 W C -3.389 173.184 176.519 0.089 0.000 1.238 163 W CA -2.228 55.182 57.345 0.108 0.000 1.193 163 W CB 1.733 31.259 29.460 0.111 0.000 1.383 163 W HN 0.482 nan 8.180 nan 0.000 0.545 164 P HA -0.052 nan 4.420 nan 0.000 0.267 164 P C -0.749 176.530 177.300 -0.035 0.000 1.205 164 P CA 0.636 63.612 63.100 -0.207 0.000 0.765 164 P CB 0.536 32.007 31.700 -0.383 0.000 0.828 165 Q N 3.339 123.154 119.800 0.025 0.000 2.288 165 Q HA 0.300 4.632 4.340 -0.013 0.000 0.258 165 Q C -0.884 175.135 176.000 0.032 0.000 0.957 165 Q CA -0.233 55.609 55.803 0.065 0.000 0.919 165 Q CB 0.364 29.143 28.738 0.069 0.000 1.185 165 Q HN 0.306 nan 8.270 nan 0.000 0.408 166 M N 6.454 126.083 119.600 0.049 0.000 2.072 166 M HA 0.369 4.841 4.480 -0.013 0.000 0.331 166 M C -2.255 174.062 176.300 0.029 0.000 1.004 166 M CA -2.579 52.737 55.300 0.027 0.000 0.952 166 M CB 0.843 33.463 32.600 0.033 0.000 1.511 166 M HN 0.549 nan 8.290 nan 0.000 0.422 167 P HA 0.153 nan 4.420 nan 0.000 0.265 167 P C -0.535 176.770 177.300 0.009 0.000 1.193 167 P CA -0.207 62.903 63.100 0.017 0.000 0.765 167 P CB 0.477 32.184 31.700 0.012 0.000 0.823 168 A N 5.087 127.914 122.820 0.011 0.000 2.922 168 A HA 0.428 4.740 4.320 -0.013 0.000 0.298 168 A C 0.795 178.377 177.584 -0.004 0.000 1.588 168 A CA -0.642 51.398 52.037 0.004 0.000 1.288 168 A CB -1.247 17.758 19.000 0.008 0.000 1.130 168 A HN 0.586 nan 8.150 nan 0.000 0.557 169 I N -1.131 119.432 120.570 -0.013 0.000 2.863 169 I HA 0.684 4.846 4.170 -0.013 0.000 0.311 169 I C -2.607 173.497 176.117 -0.022 0.000 1.026 169 I CA -3.186 58.103 61.300 -0.018 0.000 1.077 169 I CB 1.494 39.477 38.000 -0.028 0.000 1.262 169 I HN 0.120 nan 8.210 nan 0.000 0.461 170 P HA 0.201 nan 4.420 nan 0.000 0.271 170 P C 0.614 177.909 177.300 -0.007 0.000 1.216 170 P CA 0.583 63.676 63.100 -0.012 0.000 0.771 170 P CB 0.816 32.517 31.700 0.001 0.000 0.864 171 G N 2.458 111.244 108.800 -0.024 0.000 2.159 171 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.256 171 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.256 171 G C 0.775 175.618 174.900 -0.094 0.000 0.977 171 G CA 0.167 45.264 45.100 -0.006 0.000 0.652 171 G HN 0.532 nan 8.290 nan 0.000 0.531 172 I N 1.957 122.469 120.570 -0.097 0.000 2.335 172 I HA -0.120 4.042 4.170 -0.013 0.000 0.251 172 I C 2.616 178.665 176.117 -0.114 0.000 1.129 172 I CA 2.411 63.665 61.300 -0.078 0.000 1.402 172 I CB -0.104 37.867 38.000 -0.047 0.000 1.069 172 I HN 0.512 nan 8.210 nan 0.000 0.424 173 E N -0.477 119.596 120.200 -0.213 0.000 2.401 173 E HA -0.256 4.086 4.350 -0.013 0.000 0.199 173 E C 1.147 177.612 176.600 -0.225 0.000 1.023 173 E CA 1.309 57.576 56.400 -0.222 0.000 0.859 173 E CB -0.890 28.664 29.700 -0.244 0.000 0.780 173 E HN 0.616 nan 8.360 nan 0.000 0.523 174 H N -0.221 118.840 119.070 -0.014 0.000 2.539 174 H HA 0.207 4.755 4.556 -0.013 0.000 0.267 174 H C 0.470 175.776 175.328 -0.037 0.000 0.982 174 H CA -0.091 55.944 56.048 -0.023 0.000 1.146 174 H CB -0.154 29.592 29.762 -0.027 0.000 1.382 174 H HN 0.147 nan 8.280 nan 0.000 0.577 175 C N 1.368 120.684 119.300 0.027 0.000 2.345 175 C HA 0.615 5.067 4.460 -0.013 0.000 0.370 175 C C 1.150 176.121 174.990 -0.032 0.000 1.209 175 C CA -0.824 58.186 59.018 -0.013 0.000 2.133 175 C CB 1.345 29.067 27.740 -0.031 0.000 2.293 175 C HN 0.418 nan 8.230 nan 0.000 0.544 176 I N -0.127 120.405 120.570 -0.063 0.000 3.170 176 I HA 0.839 5.001 4.170 -0.013 0.000 0.312 176 I C -0.029 176.009 176.117 -0.132 0.000 1.085 176 I CA -0.238 61.011 61.300 -0.085 0.000 0.999 176 I CB 1.879 39.829 38.000 -0.083 0.000 1.233 176 I HN 0.677 nan 8.210 nan 0.000 0.467 177 S N 0.266 115.854 115.700 -0.188 0.000 2.766 177 S HA 0.344 4.807 4.470 -0.013 0.000 0.307 177 S C 1.043 175.456 174.600 -0.312 0.000 1.121 177 S CA 0.013 58.065 58.200 -0.246 0.000 0.980 177 S CB 1.279 64.293 63.200 -0.311 0.000 1.159 177 S HN 0.926 nan 8.310 nan 0.000 0.546 178 S N 1.515 117.006 115.700 -0.349 0.000 2.392 178 S HA -0.264 4.199 4.470 -0.013 0.000 0.232 178 S C 1.495 175.964 174.600 -0.218 0.000 1.041 178 S CA 1.654 59.586 58.200 -0.447 0.000 1.026 178 S CB -1.202 61.894 63.200 -0.173 0.000 0.845 178 S HN 0.723 nan 8.310 nan 0.000 0.465 179 N N 2.227 120.807 118.700 -0.200 0.000 2.036 179 N HA -0.120 4.613 4.740 -0.013 0.000 0.195 179 N C 1.671 177.127 175.510 -0.091 0.000 1.037 179 N CA 1.958 54.879 53.050 -0.215 0.000 0.855 179 N CB -0.610 37.346 38.487 -0.883 0.000 1.033 179 N HN 0.581 nan 8.380 nan 0.000 0.423 180 E N 0.698 120.780 120.200 -0.196 0.000 2.208 180 E HA 0.113 4.455 4.350 -0.013 0.000 0.193 180 E C 1.898 178.596 176.600 0.164 0.000 0.988 180 E CA 0.713 57.162 56.400 0.081 0.000 0.828 180 E CB -0.399 29.317 29.700 0.026 0.000 0.763 180 E HN 0.353 nan 8.360 nan 0.000 0.478 181 A N 0.320 123.101 122.820 -0.064 0.000 1.948 181 A HA -0.197 4.115 4.320 -0.013 0.000 0.220 181 A C 1.718 179.358 177.584 0.094 0.000 1.177 181 A CA 1.252 53.230 52.037 -0.098 0.000 0.636 181 A CB -0.826 17.686 19.000 -0.814 0.000 0.815 181 A HN 0.258 nan 8.150 nan 0.000 0.449 182 F N -2.329 117.685 119.950 0.107 0.000 2.502 182 F HA -0.022 4.498 4.527 -0.013 0.000 0.298 182 F C 1.289 176.814 175.800 -0.457 0.000 1.111 182 F CA 0.936 58.855 58.000 -0.135 0.000 1.445 182 F CB -0.228 38.603 39.000 -0.280 0.000 1.081 182 F HN 0.324 nan 8.300 nan 0.000 0.558 183 Y N -0.752 119.787 120.300 0.398 0.000 2.531 183 Y HA 0.313 4.855 4.550 -0.013 0.000 0.249 183 Y C 0.428 176.520 175.900 0.320 0.000 1.168 183 Y CA -0.821 57.474 58.100 0.325 0.000 1.226 183 Y CB -0.342 38.313 38.460 0.325 0.000 1.177 183 Y HN -0.249 nan 8.280 nan 0.000 0.527 184 L N 3.863 125.369 121.223 0.472 0.000 2.559 184 L HA -0.026 4.306 4.340 -0.013 0.000 0.274 184 L C -1.134 176.041 176.870 0.508 0.000 1.205 184 L CA -0.949 54.145 54.840 0.424 0.000 0.907 184 L CB 0.515 42.774 42.059 0.332 0.000 1.153 184 L HN 0.027 nan 8.230 nan 0.000 0.490 185 P HA -0.070 nan 4.420 nan 0.000 0.221 185 P C -0.211 177.287 177.300 0.329 0.000 1.150 185 P CA 1.179 64.456 63.100 0.295 0.000 0.800 185 P CB 0.350 32.161 31.700 0.185 0.000 0.787 186 E N 0.231 120.552 120.200 0.200 0.000 2.317 186 E HA 0.379 4.721 4.350 -0.013 0.000 0.270 186 E C -2.826 173.552 176.600 -0.371 0.000 0.885 186 E CA -2.902 53.528 56.400 0.049 0.000 0.760 186 E CB 1.435 31.138 29.700 0.006 0.000 1.227 186 E HN 0.004 nan 8.360 nan 0.000 0.434 187 P HA 0.161 nan 4.420 nan 0.000 0.271 187 P C -2.428 174.584 177.300 -0.481 0.000 1.220 187 P CA -1.293 61.238 63.100 -0.948 0.000 0.768 187 P CB -0.249 31.118 31.700 -0.555 0.000 0.848 188 P HA 0.204 nan 4.420 nan 0.000 0.276 188 P C 1.021 178.162 177.300 -0.265 0.000 1.230 188 P CA -0.204 62.672 63.100 -0.374 0.000 0.776 188 P CB 1.157 32.547 31.700 -0.516 0.000 0.888 189 R N 2.592 122.987 120.500 -0.175 0.000 2.070 189 R HA -0.079 4.253 4.340 -0.013 0.000 0.233 189 R C 0.411 176.641 176.300 -0.116 0.000 1.137 189 R CA 1.357 57.389 56.100 -0.114 0.000 0.945 189 R CB 0.145 30.398 30.300 -0.079 0.000 0.845 189 R HN 0.516 nan 8.270 nan 0.000 0.430 190 R N -0.266 120.153 120.500 -0.135 0.000 2.480 190 R HA 0.395 4.728 4.340 -0.013 0.000 0.306 190 R C -1.548 174.643 176.300 -0.182 0.000 0.958 190 R CA -0.454 55.574 56.100 -0.120 0.000 0.861 190 R CB 2.790 33.044 30.300 -0.076 0.000 1.171 190 R HN -0.029 nan 8.270 nan 0.000 0.445 191 V N 4.607 124.408 119.914 -0.189 0.000 2.760 191 V HA 0.515 4.628 4.120 -0.013 0.000 0.309 191 V C -1.668 174.354 176.094 -0.119 0.000 1.077 191 V CA -1.032 61.119 62.300 -0.249 0.000 0.910 191 V CB 2.068 33.558 31.823 -0.556 0.000 1.008 191 V HN 0.629 nan 8.190 nan 0.000 0.424 192 L N 6.530 127.699 121.223 -0.090 0.000 2.280 192 L HA 0.736 5.068 4.340 -0.013 0.000 0.287 192 L C 0.303 177.171 176.870 -0.003 0.000 1.023 192 L CA 0.362 55.196 54.840 -0.009 0.000 0.819 192 L CB 1.678 43.752 42.059 0.026 0.000 1.212 192 L HN 0.906 nan 8.230 nan 0.000 0.420 193 T N 2.511 117.094 114.554 0.049 0.000 2.744 193 T HA 0.568 4.910 4.350 -0.013 0.000 0.291 193 T C -0.155 174.584 174.700 0.065 0.000 0.957 193 T CA -0.722 61.417 62.100 0.064 0.000 1.002 193 T CB 0.849 69.789 68.868 0.121 0.000 0.919 193 T HN 0.320 nan 8.240 nan 0.000 0.468 194 V N 3.674 123.618 119.914 0.049 0.000 2.406 194 V HA 0.789 4.901 4.120 -0.013 0.000 0.272 194 V C 0.986 177.127 176.094 0.079 0.000 1.043 194 V CA 0.330 62.677 62.300 0.079 0.000 0.915 194 V CB 0.044 31.906 31.823 0.064 0.000 0.988 194 V HN 1.491 nan 8.190 nan 0.000 0.466 195 G N 3.605 112.482 108.800 0.129 0.000 2.362 195 G HA2 0.369 4.321 3.960 -0.013 0.000 0.656 195 G HA3 0.369 4.321 3.960 -0.013 0.000 0.656 195 G C 0.054 174.972 174.900 0.030 0.000 1.376 195 G CA -0.314 44.873 45.100 0.145 0.000 0.971 195 G HN 1.070 nan 8.290 nan 0.000 0.636 196 G N -0.648 108.034 108.800 -0.198 0.000 3.596 196 G HA2 0.656 4.608 3.960 -0.013 0.000 0.274 196 G HA3 0.656 4.608 3.960 -0.013 0.000 0.274 196 G C 0.798 175.485 174.900 -0.354 0.000 1.007 196 G CA 1.189 45.986 45.100 -0.505 0.000 0.825 196 G HN 1.402 nan 8.290 nan 0.000 0.508 197 G N 0.129 108.826 108.800 -0.171 0.000 2.588 197 G HA2 0.377 4.329 3.960 -0.013 0.000 0.281 197 G HA3 0.377 4.329 3.960 -0.013 0.000 0.281 197 G C 0.888 175.777 174.900 -0.019 0.000 1.236 197 G CA -0.285 44.801 45.100 -0.023 0.000 0.969 197 G HN 0.281 nan 8.290 nan 0.000 0.504 198 F N -0.868 119.077 119.950 -0.009 0.000 2.216 198 F HA -0.007 4.512 4.527 -0.014 0.000 0.300 198 F C 2.087 177.898 175.800 0.018 0.000 1.085 198 F CA 0.935 58.912 58.000 -0.038 0.000 1.326 198 F CB -0.553 38.452 39.000 0.008 0.000 1.027 198 F HN 0.206 nan 8.300 nan 0.000 0.497 199 I N 0.099 120.121 120.570 -0.913 0.000 2.202 199 I HA -0.255 3.907 4.170 -0.013 0.000 0.242 199 I C 2.871 178.927 176.117 -0.102 0.000 1.091 199 I CA 1.488 62.457 61.300 -0.552 0.000 1.368 199 I CB -0.736 36.931 38.000 -0.555 0.000 1.058 199 I HN 0.366 nan 8.210 nan 0.000 0.410 200 S N 0.468 116.106 115.700 -0.104 0.000 2.353 200 S HA -0.173 4.289 4.470 -0.013 0.000 0.222 200 S C 2.133 176.748 174.600 0.024 0.000 1.035 200 S CA 1.700 59.899 58.200 -0.002 0.000 1.025 200 S CB -0.292 62.894 63.200 -0.023 0.000 0.902 200 S HN 0.224 nan 8.310 nan 0.000 0.440 201 V N 1.680 121.577 119.914 -0.028 0.000 2.287 201 V HA -0.176 3.936 4.120 -0.013 0.000 0.248 201 V C 2.466 178.546 176.094 -0.024 0.000 1.053 201 V CA 2.276 64.557 62.300 -0.031 0.000 1.027 201 V CB -0.790 30.991 31.823 -0.070 0.000 0.646 201 V HN 0.546 nan 8.190 nan 0.000 0.447 202 E N -0.813 119.365 120.200 -0.036 0.000 2.072 202 E HA -0.172 4.170 4.350 -0.013 0.000 0.191 202 E C 2.103 178.572 176.600 -0.218 0.000 0.985 202 E CA 1.276 57.622 56.400 -0.090 0.000 0.801 202 E CB -0.201 29.460 29.700 -0.065 0.000 0.750 202 E HN 0.548 nan 8.360 nan 0.000 0.452 203 F N 1.058 120.898 119.950 -0.183 0.000 2.171 203 F HA -0.144 4.376 4.527 -0.013 0.000 0.300 203 F C 2.351 178.007 175.800 -0.240 0.000 1.090 203 F CA 1.081 58.869 58.000 -0.353 0.000 1.293 203 F CB -0.477 38.294 39.000 -0.382 0.000 1.013 203 F HN -0.005 nan 8.300 nan 0.000 0.486 204 A N 0.087 122.988 122.820 0.136 0.000 1.908 204 A HA -0.134 4.178 4.320 -0.013 0.000 0.218 204 A C 2.590 180.241 177.584 0.112 0.000 1.181 204 A CA 1.896 54.039 52.037 0.176 0.000 0.627 204 A CB -1.624 17.438 19.000 0.102 0.000 0.818 204 A HN 0.409 nan 8.150 nan 0.000 0.445 205 G N -0.175 108.642 108.800 0.028 0.000 2.418 205 G HA2 -0.183 3.770 3.960 -0.013 0.000 0.217 205 G HA3 -0.183 3.770 3.960 -0.013 0.000 0.217 205 G C 1.536 176.458 174.900 0.036 0.000 1.158 205 G CA 1.147 46.257 45.100 0.015 0.000 0.771 205 G HN 0.483 nan 8.290 nan 0.000 0.545 206 I N -0.317 120.227 120.570 -0.043 0.000 2.163 206 I HA -0.079 4.083 4.170 -0.013 0.000 0.240 206 I C 2.434 178.671 176.117 0.201 0.000 1.081 206 I CA 0.850 62.153 61.300 0.005 0.000 1.353 206 I CB -0.221 37.597 38.000 -0.303 0.000 1.054 206 I HN 0.047 nan 8.210 nan 0.000 0.407 207 F N 0.892 120.955 119.950 0.188 0.000 2.186 207 F HA -0.196 4.324 4.527 -0.013 0.000 0.299 207 F C 2.339 178.193 175.800 0.089 0.000 1.090 207 F CA 1.328 59.392 58.000 0.106 0.000 1.307 207 F CB -1.265 37.751 39.000 0.026 0.000 1.019 207 F HN 0.121 nan 8.300 nan 0.000 0.489 208 N N 0.571 119.427 118.700 0.260 0.000 2.091 208 N HA -0.218 4.514 4.740 -0.013 0.000 0.193 208 N C 1.825 177.400 175.510 0.109 0.000 1.021 208 N CA 1.722 54.856 53.050 0.140 0.000 0.862 208 N CB -0.385 38.154 38.487 0.087 0.000 1.018 208 N HN 0.208 nan 8.380 nan 0.000 0.429 209 A N -1.435 121.461 122.820 0.126 0.000 1.968 209 A HA -0.050 4.262 4.320 -0.013 0.000 0.217 209 A C 1.436 178.962 177.584 -0.098 0.000 1.169 209 A CA 1.015 53.050 52.037 -0.003 0.000 0.638 209 A CB -0.627 18.350 19.000 -0.038 0.000 0.812 209 A HN 0.510 nan 8.150 nan 0.000 0.446 210 Y N 0.537 120.934 120.300 0.163 0.000 2.458 210 Y HA 0.138 4.680 4.550 -0.014 0.000 0.256 210 Y C 0.878 176.833 175.900 0.091 0.000 1.159 210 Y CA -0.070 58.144 58.100 0.190 0.000 1.261 210 Y CB 0.205 38.900 38.460 0.391 0.000 1.119 210 Y HN 0.314 nan 8.280 nan 0.000 0.524 211 K N 1.321 121.806 120.400 0.142 0.000 2.355 211 K HA 0.220 4.532 4.320 -0.013 0.000 0.270 211 K C -2.743 173.877 176.600 0.034 0.000 1.003 211 K CA -1.676 54.639 56.287 0.045 0.000 0.957 211 K CB 0.056 32.569 32.500 0.021 0.000 0.939 211 K HN -0.108 nan 8.250 nan 0.000 0.482 212 P HA 0.144 nan 4.420 nan 0.000 0.274 212 P C -2.514 174.792 177.300 0.009 0.000 1.260 212 P CA -1.343 61.766 63.100 0.015 0.000 0.793 212 P CB -0.760 30.939 31.700 -0.002 0.000 1.048 213 P HA -0.001 nan 4.420 nan 0.000 0.261 213 P C 0.895 178.195 177.300 -0.000 0.000 1.165 213 P CA 1.515 64.621 63.100 0.009 0.000 0.759 213 P CB -0.406 31.302 31.700 0.012 0.000 0.772 214 G N 2.058 110.857 108.800 -0.001 0.000 2.225 214 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.267 214 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.267 214 G C 0.629 175.522 174.900 -0.013 0.000 1.024 214 G CA -0.044 45.052 45.100 -0.006 0.000 0.784 214 G HN 0.904 nan 8.290 nan 0.000 0.507 215 G N -1.045 107.746 108.800 -0.014 0.000 2.562 215 G HA2 0.658 4.610 3.960 -0.013 0.000 0.275 215 G HA3 0.658 4.610 3.960 -0.013 0.000 0.275 215 G C -0.282 174.606 174.900 -0.020 0.000 1.196 215 G CA 0.162 45.247 45.100 -0.026 0.000 0.908 215 G HN 0.721 nan 8.290 nan 0.000 0.524 216 K N -0.643 119.739 120.400 -0.029 0.000 2.525 216 K HA 0.514 4.826 4.320 -0.013 0.000 0.254 216 K C -1.336 175.251 176.600 -0.021 0.000 0.934 216 K CA -0.569 55.707 56.287 -0.019 0.000 0.802 216 K CB 2.133 34.622 32.500 -0.018 0.000 1.295 216 K HN 0.324 nan 8.250 nan 0.000 0.433 217 V N 3.357 123.272 119.914 0.001 0.000 2.398 217 V HA 0.580 4.692 4.120 -0.013 0.000 0.286 217 V C -0.585 175.520 176.094 0.018 0.000 1.026 217 V CA -0.567 61.744 62.300 0.018 0.000 0.868 217 V CB 1.731 33.601 31.823 0.078 0.000 0.982 217 V HN 0.887 nan 8.190 nan 0.000 0.443 218 T N 6.033 120.598 114.554 0.018 0.000 2.863 218 T HA 0.658 5.001 4.350 -0.013 0.000 0.285 218 T C -0.701 174.024 174.700 0.042 0.000 1.009 218 T CA -0.375 61.737 62.100 0.021 0.000 0.989 218 T CB 1.757 70.639 68.868 0.023 0.000 1.004 218 T HN 0.559 nan 8.240 nan 0.000 0.455 219 L N 3.479 124.724 121.223 0.037 0.000 2.362 219 L HA 0.779 5.111 4.340 -0.013 0.000 0.275 219 L C -0.448 176.454 176.870 0.054 0.000 0.998 219 L CA -0.668 54.204 54.840 0.054 0.000 0.820 219 L CB 0.605 42.688 42.059 0.041 0.000 1.270 219 L HN 0.996 nan 8.230 nan 0.000 0.415 220 C N 2.592 121.946 119.300 0.091 0.000 2.529 220 C HA 0.753 5.205 4.460 -0.013 0.000 0.329 220 C C -0.805 174.299 174.990 0.191 0.000 1.194 220 C CA -0.959 58.114 59.018 0.092 0.000 1.779 220 C CB 1.028 28.824 27.740 0.095 0.000 2.322 220 C HN 0.832 nan 8.230 nan 0.000 0.500 221 Y N 1.944 122.244 120.300 -0.001 0.000 2.470 221 Y HA 0.504 5.047 4.550 -0.013 0.000 0.341 221 Y C 1.287 177.192 175.900 0.009 0.000 1.021 221 Y CA -1.143 56.965 58.100 0.013 0.000 1.025 221 Y CB 1.406 39.872 38.460 0.010 0.000 1.266 221 Y HN 0.924 nan 8.280 nan 0.000 0.448 222 R N 1.889 122.083 120.500 -0.510 0.000 2.152 222 R HA -0.036 4.296 4.340 -0.013 0.000 0.232 222 R C -0.539 175.422 176.300 -0.566 0.000 1.117 222 R CA 1.395 57.238 56.100 -0.428 0.000 0.981 222 R CB -0.411 29.722 30.300 -0.279 0.000 0.870 222 R HN 0.611 nan 8.270 nan 0.000 0.451 223 N N -0.003 118.019 118.700 -1.131 0.000 2.643 223 N HA 0.064 4.797 4.740 -0.013 0.000 0.305 223 N C 0.028 175.425 175.510 -0.189 0.000 1.283 223 N CA -0.621 52.088 53.050 -0.569 0.000 0.946 223 N CB 0.369 38.625 38.487 -0.386 0.000 1.149 223 N HN -0.074 nan 8.380 nan 0.000 0.600 224 N N -0.516 118.181 118.700 -0.005 0.000 2.354 224 N HA 0.079 4.811 4.740 -0.013 0.000 0.179 224 N C -1.033 174.549 175.510 0.121 0.000 1.021 224 N CA 0.646 53.723 53.050 0.046 0.000 0.887 224 N CB 0.118 38.622 38.487 0.029 0.000 0.974 224 N HN 0.356 nan 8.380 nan 0.000 0.437 225 L N 0.984 122.342 121.223 0.225 0.000 2.516 225 L HA 0.440 4.772 4.340 -0.013 0.000 0.267 225 L C -0.493 176.475 176.870 0.163 0.000 0.957 225 L CA -0.999 53.940 54.840 0.165 0.000 0.860 225 L CB 1.053 43.170 42.059 0.096 0.000 1.265 225 L HN 0.144 nan 8.230 nan 0.000 0.403 226 I N 2.235 122.818 120.570 0.022 0.000 3.246 226 I HA 0.264 4.426 4.170 -0.013 0.000 0.280 226 I C 0.390 176.393 176.117 -0.190 0.000 1.239 226 I CA -0.559 60.592 61.300 -0.248 0.000 1.336 226 I CB 0.220 38.105 38.000 -0.193 0.000 1.383 226 I HN 0.782 nan 8.210 nan 0.000 0.617 227 L N 0.536 121.610 121.223 -0.249 0.000 3.608 227 L HA -0.169 4.163 4.340 -0.013 0.000 0.422 227 L C 0.622 177.589 176.870 0.162 0.000 1.260 227 L CA 0.246 55.056 54.840 -0.050 0.000 0.889 227 L CB -1.481 40.471 42.059 -0.180 0.000 1.821 227 L HN 0.750 nan 8.230 nan 0.000 0.884 228 R N 0.399 120.949 120.500 0.082 0.000 2.619 228 R HA 0.146 4.478 4.340 -0.013 0.000 0.268 228 R C 1.456 177.849 176.300 0.154 0.000 0.990 228 R CA 1.511 57.687 56.100 0.127 0.000 1.092 228 R CB 0.267 30.646 30.300 0.133 0.000 0.935 228 R HN 0.548 nan 8.270 nan 0.000 0.415 229 G N 2.183 111.016 108.800 0.054 0.000 2.241 229 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.244 229 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.244 229 G C -0.045 174.692 174.900 -0.272 0.000 0.998 229 G CA -0.212 44.824 45.100 -0.106 0.000 0.621 229 G HN 0.494 nan 8.290 nan 0.000 0.519 230 F N 1.658 121.576 119.950 -0.053 0.000 2.411 230 F HA 0.524 5.043 4.527 -0.014 0.000 0.324 230 F C 0.848 176.558 175.800 -0.149 0.000 1.086 230 F CA -0.441 57.506 58.000 -0.088 0.000 1.028 230 F CB 0.651 39.611 39.000 -0.066 0.000 1.284 230 F HN 0.049 nan 8.300 nan 0.000 0.501 231 D N 1.331 121.686 120.400 -0.075 0.000 2.443 231 D HA -0.076 4.556 4.640 -0.013 0.000 0.239 231 D C 0.708 176.984 176.300 -0.041 0.000 1.136 231 D CA 0.227 54.105 54.000 -0.204 0.000 0.879 231 D CB 1.072 41.650 40.800 -0.369 0.000 1.195 231 D HN 0.738 nan 8.370 nan 0.000 0.443 232 E N 1.834 122.019 120.200 -0.025 0.000 2.107 232 E HA -0.136 4.206 4.350 -0.013 0.000 0.191 232 E C 1.456 178.064 176.600 0.014 0.000 0.982 232 E CA 0.982 57.389 56.400 0.012 0.000 0.809 232 E CB 0.190 29.906 29.700 0.027 0.000 0.756 232 E HN 0.604 nan 8.360 nan 0.000 0.459 233 T N 2.147 116.713 114.554 0.021 0.000 2.699 233 T HA -0.178 4.164 4.350 -0.013 0.000 0.268 233 T C 1.946 176.641 174.700 -0.009 0.000 1.036 233 T CA 1.345 63.456 62.100 0.018 0.000 1.147 233 T CB -0.125 68.768 68.868 0.040 0.000 0.862 233 T HN 0.181 nan 8.240 nan 0.000 0.446 234 I N 1.449 122.008 120.570 -0.018 0.000 2.179 234 I HA -0.138 4.024 4.170 -0.013 0.000 0.242 234 I C 2.593 178.680 176.117 -0.050 0.000 1.088 234 I CA 1.459 62.732 61.300 -0.044 0.000 1.357 234 I CB -0.967 37.015 38.000 -0.030 0.000 1.051 234 I HN 0.269 nan 8.210 nan 0.000 0.409 235 R N 0.981 121.467 120.500 -0.024 0.000 2.091 235 R HA -0.186 4.146 4.340 -0.013 0.000 0.238 235 R C 2.172 178.454 176.300 -0.031 0.000 1.136 235 R CA 1.510 57.591 56.100 -0.031 0.000 0.959 235 R CB -0.310 29.993 30.300 0.004 0.000 0.856 235 R HN 0.529 nan 8.270 nan 0.000 0.437 236 E N 0.273 120.463 120.200 -0.017 0.000 2.072 236 E HA -0.150 4.192 4.350 -0.013 0.000 0.190 236 E C 1.974 178.560 176.600 -0.023 0.000 0.982 236 E CA 0.591 56.983 56.400 -0.014 0.000 0.803 236 E CB 0.030 29.728 29.700 -0.004 0.000 0.755 236 E HN 0.225 nan 8.360 nan 0.000 0.453 237 E N 0.762 120.943 120.200 -0.031 0.000 2.077 237 E HA -0.124 4.218 4.350 -0.013 0.000 0.193 237 E C 2.290 178.864 176.600 -0.043 0.000 0.989 237 E CA 0.526 56.905 56.400 -0.035 0.000 0.800 237 E CB -0.211 29.458 29.700 -0.053 0.000 0.746 237 E HN 0.070 nan 8.360 nan 0.000 0.452 238 V N 1.101 120.975 119.914 -0.065 0.000 2.332 238 V HA -0.273 3.839 4.120 -0.013 0.000 0.248 238 V C 2.332 178.391 176.094 -0.059 0.000 1.055 238 V CA 2.177 64.431 62.300 -0.077 0.000 1.038 238 V CB -0.791 30.961 31.823 -0.118 0.000 0.651 238 V HN 0.306 nan 8.190 nan 0.000 0.450 239 T N -0.489 114.034 114.554 -0.052 0.000 2.665 239 T HA -0.275 4.068 4.350 -0.013 0.000 0.268 239 T C 1.921 176.596 174.700 -0.041 0.000 1.035 239 T CA 1.768 63.843 62.100 -0.042 0.000 1.151 239 T CB -0.254 68.597 68.868 -0.029 0.000 0.862 239 T HN 0.465 nan 8.240 nan 0.000 0.438 240 K N 0.653 121.033 120.400 -0.033 0.000 2.148 240 K HA -0.053 4.259 4.320 -0.013 0.000 0.204 240 K C 2.571 179.143 176.600 -0.047 0.000 1.050 240 K CA 1.083 57.349 56.287 -0.034 0.000 0.942 240 K CB -0.074 32.420 32.500 -0.011 0.000 0.724 240 K HN 0.470 nan 8.250 nan 0.000 0.446 241 Q N 0.284 120.075 119.800 -0.016 0.000 2.269 241 Q HA 0.006 4.338 4.340 -0.013 0.000 0.201 241 Q C 2.035 178.000 176.000 -0.059 0.000 0.946 241 Q CA 0.568 56.386 55.803 0.025 0.000 0.877 241 Q CB 0.125 28.937 28.738 0.124 0.000 0.963 241 Q HN 0.273 nan 8.270 nan 0.000 0.472 242 L N -0.028 121.160 121.223 -0.059 0.000 2.056 242 L HA -0.141 4.191 4.340 -0.013 0.000 0.207 242 L C 2.343 179.154 176.870 -0.098 0.000 1.078 242 L CA 1.210 56.010 54.840 -0.066 0.000 0.749 242 L CB -0.682 41.349 42.059 -0.046 0.000 0.901 242 L HN 0.182 nan 8.230 nan 0.000 0.433 243 T N 0.209 114.702 114.554 -0.102 0.000 2.684 243 T HA -0.209 4.133 4.350 -0.013 0.000 0.267 243 T C 2.034 176.627 174.700 -0.179 0.000 1.036 243 T CA 1.417 63.451 62.100 -0.110 0.000 1.148 243 T CB -0.357 68.459 68.868 -0.088 0.000 0.863 243 T HN 0.437 nan 8.240 nan 0.000 0.436 244 A N 1.624 124.276 122.820 -0.281 0.000 2.032 244 A HA -0.136 4.177 4.320 -0.013 0.000 0.221 244 A C 2.061 179.347 177.584 -0.497 0.000 1.165 244 A CA 1.664 53.402 52.037 -0.499 0.000 0.645 244 A CB -0.552 17.863 19.000 -0.976 0.000 0.807 244 A HN 0.420 nan 8.150 nan 0.000 0.453 245 N N -1.700 116.798 118.700 -0.337 0.000 2.230 245 N HA 0.254 4.987 4.740 -0.013 0.000 0.202 245 N C 0.857 176.303 175.510 -0.107 0.000 1.119 245 N CA 1.037 53.966 53.050 -0.201 0.000 0.851 245 N CB 0.405 38.829 38.487 -0.105 0.000 0.990 245 N HN 0.547 nan 8.380 nan 0.000 0.497 246 G N 0.041 108.776 108.800 -0.109 0.000 2.176 246 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.232 246 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.232 246 G C -0.024 174.852 174.900 -0.041 0.000 0.986 246 G CA -0.127 44.934 45.100 -0.065 0.000 0.643 246 G HN 0.264 nan 8.290 nan 0.000 0.522 247 I N 1.338 121.884 120.570 -0.040 0.000 2.441 247 I HA 0.404 4.566 4.170 -0.013 0.000 0.287 247 I C 0.604 176.705 176.117 -0.026 0.000 1.049 247 I CA -0.484 60.805 61.300 -0.018 0.000 1.381 247 I CB 1.299 39.296 38.000 -0.005 0.000 1.409 247 I HN 0.249 nan 8.210 nan 0.000 0.523 248 E N 7.437 127.626 120.200 -0.018 0.000 2.167 248 E HA 0.289 4.631 4.350 -0.013 0.000 0.284 248 E C -1.060 175.527 176.600 -0.022 0.000 1.016 248 E CA -0.415 55.970 56.400 -0.026 0.000 0.817 248 E CB 0.685 30.368 29.700 -0.028 0.000 1.080 248 E HN 0.308 nan 8.360 nan 0.000 0.397 249 I N 6.156 126.709 120.570 -0.028 0.000 2.306 249 I HA 0.187 4.349 4.170 -0.013 0.000 0.288 249 I C -0.128 175.967 176.117 -0.036 0.000 1.036 249 I CA -0.399 60.889 61.300 -0.021 0.000 1.221 249 I CB 0.539 38.529 38.000 -0.016 0.000 1.385 249 I HN 0.733 nan 8.210 nan 0.000 0.472 250 M N 6.468 126.036 119.600 -0.054 0.000 2.261 250 M HA 0.182 4.654 4.480 -0.013 0.000 0.349 250 M C 0.508 176.768 176.300 -0.066 0.000 1.305 250 M CA -0.309 54.925 55.300 -0.109 0.000 1.240 250 M CB 0.354 32.811 32.600 -0.238 0.000 1.394 250 M HN 0.545 nan 8.290 nan 0.000 0.438 251 T N -1.108 113.423 114.554 -0.037 0.000 2.874 251 T HA 0.320 4.662 4.350 -0.013 0.000 0.281 251 T C 0.804 175.460 174.700 -0.073 0.000 0.994 251 T CA -0.827 61.272 62.100 -0.002 0.000 1.015 251 T CB 0.706 69.602 68.868 0.046 0.000 1.028 251 T HN 0.743 nan 8.240 nan 0.000 0.523 252 N N 0.668 119.306 118.700 -0.102 0.000 2.735 252 N HA -0.143 4.589 4.740 -0.013 0.000 0.248 252 N C -0.783 174.656 175.510 -0.119 0.000 1.083 252 N CA 0.896 53.874 53.050 -0.120 0.000 0.703 252 N CB -0.769 37.667 38.487 -0.085 0.000 1.005 252 N HN 0.732 nan 8.380 nan 0.000 0.550 253 E N 0.401 120.525 120.200 -0.127 0.000 2.314 253 E HA 0.495 4.837 4.350 -0.013 0.000 0.272 253 E C -0.740 175.874 176.600 0.024 0.000 0.884 253 E CA -0.606 55.722 56.400 -0.120 0.000 0.753 253 E CB 2.203 31.665 29.700 -0.397 0.000 1.213 253 E HN 0.194 nan 8.360 nan 0.000 0.432 254 N N 1.648 120.464 118.700 0.194 0.000 2.369 254 N HA 0.395 5.127 4.740 -0.013 0.000 0.287 254 N C -2.989 172.703 175.510 0.304 0.000 1.067 254 N CA -1.777 51.402 53.050 0.215 0.000 0.888 254 N CB 2.112 40.642 38.487 0.071 0.000 1.616 254 N HN -0.007 nan 8.380 nan 0.000 0.482 255 P HA 0.188 nan 4.420 nan 0.000 0.271 255 P C -0.504 176.742 177.300 -0.090 0.000 1.216 255 P CA -0.026 62.979 63.100 -0.158 0.000 0.771 255 P CB 1.059 32.637 31.700 -0.203 0.000 0.864 256 A N 3.971 126.713 122.820 -0.131 0.000 2.140 256 A HA 0.191 4.503 4.320 -0.013 0.000 0.209 256 A C 0.606 178.141 177.584 -0.082 0.000 1.181 256 A CA 0.996 52.991 52.037 -0.071 0.000 0.824 256 A CB -0.211 18.767 19.000 -0.038 0.000 0.879 256 A HN 0.599 nan 8.150 nan 0.000 0.480 257 K N -2.197 118.123 120.400 -0.132 0.000 2.642 257 K HA 0.581 4.893 4.320 -0.013 0.000 0.290 257 K C -2.041 174.488 176.600 -0.119 0.000 1.006 257 K CA -0.729 55.504 56.287 -0.091 0.000 0.869 257 K CB 1.338 33.811 32.500 -0.045 0.000 1.499 257 K HN -0.015 nan 8.250 nan 0.000 0.403 258 V N 1.476 121.366 119.914 -0.040 0.000 2.686 258 V HA 0.609 4.721 4.120 -0.013 0.000 0.306 258 V C -0.858 175.292 176.094 0.092 0.000 1.065 258 V CA -0.412 61.879 62.300 -0.016 0.000 0.894 258 V CB 1.652 33.484 31.823 0.015 0.000 1.004 258 V HN 0.988 nan 8.190 nan 0.000 0.424 259 S N 4.305 120.026 115.700 0.036 0.000 2.671 259 S HA 0.797 5.260 4.470 -0.013 0.000 0.299 259 S C -0.996 173.494 174.600 -0.185 0.000 1.116 259 S CA -0.877 57.312 58.200 -0.018 0.000 0.912 259 S CB 1.999 65.216 63.200 0.029 0.000 1.130 259 S HN 0.570 nan 8.310 nan 0.000 0.501 260 L N 2.364 123.373 121.223 -0.357 0.000 2.275 260 L HA 0.435 4.767 4.340 -0.013 0.000 0.288 260 L C -0.241 176.530 176.870 -0.166 0.000 1.046 260 L CA -0.736 53.892 54.840 -0.354 0.000 0.805 260 L CB 0.920 42.703 42.059 -0.460 0.000 1.193 260 L HN 0.725 nan 8.230 nan 0.000 0.426 261 N N 0.826 119.457 118.700 -0.114 0.000 2.347 261 N HA 0.116 4.848 4.740 -0.013 0.000 0.253 261 N C 1.101 176.563 175.510 -0.080 0.000 1.274 261 N CA 0.050 53.045 53.050 -0.091 0.000 0.941 261 N CB 0.928 39.371 38.487 -0.073 0.000 1.200 261 N HN 0.567 nan 8.380 nan 0.000 0.514 262 T N -2.728 111.785 114.554 -0.067 0.000 2.995 262 T HA -0.134 4.208 4.350 -0.013 0.000 0.269 262 T C 0.765 175.438 174.700 -0.045 0.000 1.091 262 T CA 0.866 62.934 62.100 -0.053 0.000 1.128 262 T CB -0.212 68.629 68.868 -0.045 0.000 0.891 262 T HN 0.582 nan 8.240 nan 0.000 0.492 263 D N 0.881 121.254 120.400 -0.045 0.000 2.328 263 D HA 0.258 4.891 4.640 -0.013 0.000 0.226 263 D C 1.626 177.902 176.300 -0.039 0.000 1.066 263 D CA 0.448 54.426 54.000 -0.037 0.000 0.861 263 D CB -0.626 40.154 40.800 -0.033 0.000 0.912 263 D HN 0.540 nan 8.370 nan 0.000 0.521 264 G N 0.112 108.882 108.800 -0.051 0.000 2.241 264 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.244 264 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.244 264 G C 0.567 175.429 174.900 -0.063 0.000 0.998 264 G CA 0.404 45.472 45.100 -0.053 0.000 0.621 264 G HN 0.814 nan 8.290 nan 0.000 0.519 265 S N -0.310 115.354 115.700 -0.059 0.000 2.626 265 S HA 0.708 5.170 4.470 -0.013 0.000 0.257 265 S C -0.043 174.517 174.600 -0.066 0.000 1.288 265 S CA 0.291 58.456 58.200 -0.058 0.000 0.980 265 S CB 1.648 64.822 63.200 -0.044 0.000 0.975 265 S HN 0.351 nan 8.310 nan 0.000 0.577 266 K N 0.125 120.493 120.400 -0.053 0.000 2.270 266 K HA 0.478 4.791 4.320 -0.013 0.000 0.255 266 K C -1.379 175.219 176.600 -0.002 0.000 0.936 266 K CA -0.459 55.796 56.287 -0.053 0.000 0.809 266 K CB 1.315 33.778 32.500 -0.063 0.000 1.131 266 K HN 0.797 nan 8.250 nan 0.000 0.427 267 H N 1.355 120.363 119.070 -0.103 0.000 2.638 267 H HA 0.513 5.061 4.556 -0.013 0.000 0.317 267 H C -1.341 173.917 175.328 -0.117 0.000 1.006 267 H CA -0.674 55.319 56.048 -0.091 0.000 1.222 267 H CB 0.629 30.344 29.762 -0.078 0.000 1.419 267 H HN 0.228 nan 8.280 nan 0.000 0.489 268 V N 5.596 125.207 119.914 -0.505 0.000 2.394 268 V HA 0.301 4.413 4.120 -0.013 0.000 0.282 268 V C 0.091 175.761 176.094 -0.707 0.000 1.031 268 V CA -0.631 61.343 62.300 -0.543 0.000 0.881 268 V CB 1.530 33.027 31.823 -0.544 0.000 0.982 268 V HN 0.885 nan 8.190 nan 0.000 0.451 269 T N 5.901 120.120 114.554 -0.558 0.000 2.749 269 T HA 0.586 4.928 4.350 -0.013 0.000 0.287 269 T C -0.332 174.100 174.700 -0.447 0.000 0.970 269 T CA -0.087 61.776 62.100 -0.395 0.000 0.980 269 T CB 0.323 69.083 68.868 -0.180 0.000 0.924 269 T HN 0.268 nan 8.240 nan 0.000 0.456 270 F N 1.295 121.200 119.950 -0.075 0.000 2.382 270 F HA 0.258 4.777 4.527 -0.013 0.000 0.331 270 F C 1.965 177.742 175.800 -0.037 0.000 1.121 270 F CA -0.781 57.188 58.000 -0.051 0.000 1.183 270 F CB 0.482 39.453 39.000 -0.048 0.000 1.207 270 F HN 0.647 nan 8.300 nan 0.000 0.555 271 E N 0.443 120.730 120.200 0.145 0.000 2.236 271 E HA -0.272 4.070 4.350 -0.013 0.000 0.205 271 E C 1.969 178.612 176.600 0.071 0.000 1.028 271 E CA 1.891 58.337 56.400 0.078 0.000 0.827 271 E CB -0.122 29.613 29.700 0.058 0.000 0.735 271 E HN 0.636 nan 8.360 nan 0.000 0.470 272 S N -1.473 114.285 115.700 0.097 0.000 2.562 272 S HA 0.127 4.589 4.470 -0.013 0.000 0.221 272 S C 1.609 176.245 174.600 0.061 0.000 0.975 272 S CA 0.535 58.769 58.200 0.056 0.000 0.918 272 S CB 0.574 63.790 63.200 0.025 0.000 0.772 272 S HN 0.436 nan 8.310 nan 0.000 0.531 273 G N 0.874 109.727 108.800 0.087 0.000 2.241 273 G HA2 -0.281 3.672 3.960 -0.013 0.000 0.244 273 G HA3 -0.281 3.672 3.960 -0.013 0.000 0.244 273 G C 0.126 175.084 174.900 0.097 0.000 0.998 273 G CA 0.140 45.283 45.100 0.072 0.000 0.621 273 G HN 0.603 nan 8.290 nan 0.000 0.519 274 K N 1.563 122.042 120.400 0.132 0.000 2.494 274 K HA 0.422 4.734 4.320 -0.013 0.000 0.273 274 K C 0.909 177.676 176.600 0.279 0.000 0.970 274 K CA 1.310 57.698 56.287 0.169 0.000 0.963 274 K CB 0.276 32.836 32.500 0.100 0.000 0.913 274 K HN 0.532 nan 8.250 nan 0.000 0.502 275 T N -0.569 114.105 114.554 0.200 0.000 2.883 275 T HA 0.713 5.055 4.350 -0.013 0.000 0.296 275 T C -1.335 173.438 174.700 0.122 0.000 1.117 275 T CA -1.068 61.066 62.100 0.056 0.000 1.006 275 T CB 1.387 70.239 68.868 -0.026 0.000 1.191 275 T HN 0.323 nan 8.240 nan 0.000 0.508 276 L N 0.710 121.918 121.223 -0.025 0.000 2.549 276 L HA 0.645 4.977 4.340 -0.013 0.000 0.259 276 L C -2.204 174.657 176.870 -0.014 0.000 0.934 276 L CA -0.281 54.595 54.840 0.060 0.000 0.865 276 L CB 2.312 44.498 42.059 0.212 0.000 1.352 276 L HN 0.852 nan 8.230 nan 0.000 0.410 277 D N 3.104 123.530 120.400 0.044 0.000 2.217 277 D HA 0.738 5.370 4.640 -0.013 0.000 0.243 277 D C -0.824 175.477 176.300 0.001 0.000 1.054 277 D CA 0.071 54.097 54.000 0.043 0.000 0.838 277 D CB 2.124 42.977 40.800 0.089 0.000 1.162 277 D HN 0.512 nan 8.370 nan 0.000 0.472 278 V N -0.818 119.080 119.914 -0.027 0.000 3.147 278 V HA 0.447 4.559 4.120 -0.013 0.000 0.306 278 V C -0.211 175.838 176.094 -0.075 0.000 1.209 278 V CA -0.785 61.480 62.300 -0.058 0.000 1.023 278 V CB 2.399 34.179 31.823 -0.071 0.000 1.059 278 V HN 0.350 nan 8.190 nan 0.000 0.435 279 D N 0.821 121.159 120.400 -0.104 0.000 2.249 279 D HA 0.135 4.767 4.640 -0.013 0.000 0.205 279 D C 0.374 176.594 176.300 -0.133 0.000 0.962 279 D CA 1.337 55.269 54.000 -0.113 0.000 0.860 279 D CB 1.062 41.785 40.800 -0.128 0.000 0.955 279 D HN 0.386 nan 8.370 nan 0.000 0.505 280 V N 1.362 121.172 119.914 -0.174 0.000 2.668 280 V HA 0.187 4.299 4.120 -0.013 0.000 0.304 280 V C -0.415 175.578 176.094 -0.169 0.000 1.071 280 V CA -0.803 61.382 62.300 -0.193 0.000 0.894 280 V CB 2.916 34.548 31.823 -0.318 0.000 1.008 280 V HN -0.265 nan 8.190 nan 0.000 0.425 281 V N 5.805 125.650 119.914 -0.116 0.000 2.333 281 V HA 0.438 4.550 4.120 -0.013 0.000 0.274 281 V C 0.081 176.117 176.094 -0.096 0.000 1.028 281 V CA -0.240 62.004 62.300 -0.093 0.000 0.851 281 V CB 1.370 33.152 31.823 -0.069 0.000 1.000 281 V HN 0.884 nan 8.190 nan 0.000 0.456 282 M N 6.356 125.897 119.600 -0.098 0.000 2.061 282 M HA 0.465 4.937 4.480 -0.013 0.000 0.346 282 M C -0.597 175.657 176.300 -0.077 0.000 1.112 282 M CA -0.512 54.724 55.300 -0.106 0.000 1.021 282 M CB 0.890 33.421 32.600 -0.115 0.000 1.530 282 M HN 0.465 nan 8.290 nan 0.000 0.437 283 M N 4.194 123.745 119.600 -0.081 0.000 2.194 283 M HA 0.235 4.707 4.480 -0.013 0.000 0.347 283 M C 0.003 176.258 176.300 -0.075 0.000 1.439 283 M CA 0.180 55.446 55.300 -0.056 0.000 1.131 283 M CB 0.283 32.852 32.600 -0.051 0.000 1.733 283 M HN 0.765 nan 8.290 nan 0.000 0.467 284 A N 5.126 127.917 122.820 -0.048 0.000 3.308 284 A HA 0.421 4.733 4.320 -0.013 0.000 0.275 284 A C 0.785 178.356 177.584 -0.021 0.000 0.950 284 A CA -0.490 51.507 52.037 -0.067 0.000 0.987 284 A CB -0.350 18.598 19.000 -0.087 0.000 1.146 284 A HN 0.945 nan 8.150 nan 0.000 0.488 285 I N -3.315 117.260 120.570 0.010 0.000 3.603 285 I HA 0.579 4.741 4.170 -0.013 0.000 0.297 285 I C 0.711 176.865 176.117 0.062 0.000 1.269 285 I CA 0.356 61.691 61.300 0.058 0.000 1.361 285 I CB 0.464 38.504 38.000 0.067 0.000 1.063 285 I HN 0.412 nan 8.210 nan 0.000 0.448 286 G N 1.065 109.888 108.800 0.038 0.000 2.328 286 G HA2 0.364 4.316 3.960 -0.013 0.000 0.299 286 G HA3 0.364 4.316 3.960 -0.013 0.000 0.299 286 G C -1.603 173.332 174.900 0.060 0.000 1.435 286 G CA -1.086 44.052 45.100 0.064 0.000 0.865 286 G HN 0.133 nan 8.290 nan 0.000 0.601 287 R N -0.447 120.109 120.500 0.094 0.000 2.670 287 R HA 0.720 5.052 4.340 -0.013 0.000 0.289 287 R C -0.067 176.315 176.300 0.136 0.000 0.965 287 R CA -0.865 55.302 56.100 0.112 0.000 0.899 287 R CB 2.121 32.501 30.300 0.133 0.000 1.173 287 R HN 0.692 nan 8.270 nan 0.000 0.456 288 I N -0.985 119.684 120.570 0.165 0.000 2.646 288 I HA 0.601 4.763 4.170 -0.013 0.000 0.299 288 I C -2.606 173.617 176.117 0.177 0.000 1.036 288 I CA -3.344 58.050 61.300 0.156 0.000 1.074 288 I CB 2.152 40.238 38.000 0.143 0.000 1.258 288 I HN 0.234 nan 8.210 nan 0.000 0.430 289 P HA 0.144 nan 4.420 nan 0.000 0.268 289 P C -0.870 176.506 177.300 0.126 0.000 1.204 289 P CA -0.174 63.003 63.100 0.127 0.000 0.768 289 P CB 0.456 32.213 31.700 0.094 0.000 0.842 290 R N 2.153 122.729 120.500 0.127 0.000 2.870 290 R HA 0.155 4.487 4.340 -0.013 0.000 0.254 290 R C 0.739 177.070 176.300 0.053 0.000 1.392 290 R CA 0.168 56.323 56.100 0.091 0.000 1.322 290 R CB -0.459 29.899 30.300 0.096 0.000 1.205 290 R HN 0.547 nan 8.270 nan 0.000 0.597 291 T N -2.235 112.346 114.554 0.045 0.000 2.985 291 T HA 0.053 4.395 4.350 -0.013 0.000 0.254 291 T C 1.294 176.004 174.700 0.017 0.000 1.021 291 T CA -0.045 62.076 62.100 0.034 0.000 0.957 291 T CB 0.111 69.001 68.868 0.036 0.000 1.047 291 T HN 0.355 nan 8.240 nan 0.000 0.511 292 N N 1.703 120.407 118.700 0.007 0.000 2.289 292 N HA -0.105 4.627 4.740 -0.013 0.000 0.184 292 N C 0.542 176.037 175.510 -0.025 0.000 1.016 292 N CA 1.369 54.413 53.050 -0.012 0.000 0.872 292 N CB -0.015 38.458 38.487 -0.024 0.000 0.973 292 N HN 0.465 nan 8.380 nan 0.000 0.433 293 D N 0.314 120.707 120.400 -0.012 0.000 2.339 293 D HA 0.058 4.691 4.640 -0.013 0.000 0.217 293 D C 1.588 177.899 176.300 0.018 0.000 1.050 293 D CA 0.070 54.066 54.000 -0.007 0.000 0.856 293 D CB 0.312 41.148 40.800 0.059 0.000 0.922 293 D HN 0.276 nan 8.370 nan 0.000 0.518 294 L N 0.392 121.623 121.223 0.014 0.000 2.492 294 L HA -0.018 4.314 4.340 -0.013 0.000 0.223 294 L C 0.187 177.057 176.870 -0.001 0.000 1.132 294 L CA 0.193 55.041 54.840 0.013 0.000 0.850 294 L CB -0.038 42.031 42.059 0.015 0.000 0.966 294 L HN -0.146 nan 8.230 nan 0.000 0.454 295 Q N -0.293 119.501 119.800 -0.009 0.000 2.451 295 Q HA -0.233 4.099 4.340 -0.013 0.000 0.305 295 Q C 1.080 177.072 176.000 -0.013 0.000 1.345 295 Q CA 0.640 56.434 55.803 -0.015 0.000 0.854 295 Q CB -2.257 26.469 28.738 -0.020 0.000 1.162 295 Q HN 0.515 nan 8.270 nan 0.000 0.440 296 L N -1.454 119.764 121.223 -0.008 0.000 2.187 296 L HA -0.159 4.173 4.340 -0.013 0.000 0.213 296 L C 2.269 179.132 176.870 -0.011 0.000 1.100 296 L CA 1.605 56.440 54.840 -0.007 0.000 0.765 296 L CB -0.534 41.525 42.059 -0.000 0.000 0.904 296 L HN 0.536 nan 8.230 nan 0.000 0.437 297 G N 0.012 108.806 108.800 -0.011 0.000 2.462 297 G HA2 -0.289 3.663 3.960 -0.013 0.000 0.220 297 G HA3 -0.289 3.663 3.960 -0.013 0.000 0.220 297 G C 1.335 176.226 174.900 -0.015 0.000 1.121 297 G CA 0.637 45.730 45.100 -0.012 0.000 0.758 297 G HN 0.345 nan 8.290 nan 0.000 0.559 298 N N 0.062 118.752 118.700 -0.017 0.000 2.272 298 N HA -0.116 4.616 4.740 -0.013 0.000 0.185 298 N C 2.112 177.609 175.510 -0.022 0.000 1.014 298 N CA 1.717 54.755 53.050 -0.020 0.000 0.870 298 N CB 0.023 38.497 38.487 -0.022 0.000 0.975 298 N HN 0.473 nan 8.380 nan 0.000 0.433 299 V N -6.167 113.733 119.914 -0.022 0.000 3.398 299 V HA 0.564 4.676 4.120 -0.013 0.000 0.298 299 V C 1.059 177.138 176.094 -0.025 0.000 1.496 299 V CA 0.303 62.587 62.300 -0.026 0.000 1.044 299 V CB 0.338 32.142 31.823 -0.033 0.000 0.880 299 V HN 0.141 nan 8.190 nan 0.000 0.443 300 G N 0.863 109.652 108.800 -0.019 0.000 2.132 300 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.234 300 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.234 300 G C 0.062 174.954 174.900 -0.015 0.000 0.989 300 G CA -0.000 45.090 45.100 -0.016 0.000 0.676 300 G HN 0.867 nan 8.290 nan 0.000 0.522 301 V N 1.556 121.461 119.914 -0.015 0.000 2.493 301 V HA 0.166 4.278 4.120 -0.013 0.000 0.292 301 V C 1.142 177.236 176.094 -0.001 0.000 1.016 301 V CA 0.459 62.753 62.300 -0.010 0.000 1.097 301 V CB 0.723 32.540 31.823 -0.010 0.000 0.947 301 V HN 0.369 nan 8.190 nan 0.000 0.479 302 K N 5.395 125.797 120.400 0.003 0.000 2.270 302 K HA 0.505 4.818 4.320 -0.013 0.000 0.276 302 K C -0.501 176.108 176.600 0.014 0.000 1.023 302 K CA -0.396 55.896 56.287 0.008 0.000 0.955 302 K CB 0.925 33.431 32.500 0.009 0.000 0.975 302 K HN 0.483 nan 8.250 nan 0.000 0.471 303 L N 1.594 122.826 121.223 0.015 0.000 2.360 303 L HA 0.258 4.590 4.340 -0.013 0.000 0.271 303 L C 0.941 177.823 176.870 0.019 0.000 1.057 303 L CA -0.821 54.031 54.840 0.020 0.000 0.803 303 L CB 1.448 43.520 42.059 0.021 0.000 1.207 303 L HN 0.777 nan 8.230 nan 0.000 0.445 304 T N -1.922 112.645 114.554 0.022 0.000 2.813 304 T HA 0.149 4.491 4.350 -0.013 0.000 0.297 304 T C -1.811 172.901 174.700 0.020 0.000 1.036 304 T CA -1.274 60.838 62.100 0.019 0.000 1.044 304 T CB 0.670 69.549 68.868 0.018 0.000 0.993 304 T HN 0.384 nan 8.240 nan 0.000 0.535 305 P HA -0.030 nan 4.420 nan 0.000 0.216 305 P C 1.266 178.579 177.300 0.023 0.000 1.150 305 P CA 1.072 64.183 63.100 0.018 0.000 0.837 305 P CB 0.083 31.792 31.700 0.015 0.000 0.786 306 K N -1.768 118.647 120.400 0.025 0.000 2.525 306 K HA 0.083 4.395 4.320 -0.013 0.000 0.192 306 K C 1.160 177.783 176.600 0.039 0.000 1.029 306 K CA 0.774 57.081 56.287 0.032 0.000 1.029 306 K CB -0.325 32.194 32.500 0.032 0.000 0.814 306 K HN 0.198 nan 8.250 nan 0.000 0.503 307 G N -0.130 108.692 108.800 0.036 0.000 2.238 307 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.217 307 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.217 307 G C 0.407 175.335 174.900 0.046 0.000 0.996 307 G CA -0.215 44.910 45.100 0.042 0.000 0.632 307 G HN 0.520 nan 8.290 nan 0.000 0.503 308 G N -0.215 108.611 108.800 0.044 0.000 2.664 308 G HA2 0.494 4.446 3.960 -0.013 0.000 0.242 308 G HA3 0.494 4.446 3.960 -0.013 0.000 0.242 308 G C 0.463 175.388 174.900 0.041 0.000 1.225 308 G CA 0.388 45.516 45.100 0.046 0.000 0.849 308 G HN 1.016 nan 8.290 nan 0.000 0.581 309 V N 1.406 121.347 119.914 0.045 0.000 2.479 309 V HA 0.056 4.169 4.120 -0.013 0.000 0.281 309 V C 0.829 176.946 176.094 0.039 0.000 1.031 309 V CA -0.006 62.319 62.300 0.041 0.000 1.038 309 V CB 0.995 32.846 31.823 0.048 0.000 0.981 309 V HN 0.821 nan 8.190 nan 0.000 0.478 310 Q N 4.308 124.127 119.800 0.032 0.000 2.311 310 Q HA 0.434 4.766 4.340 -0.013 0.000 0.272 310 Q C -0.635 175.390 176.000 0.042 0.000 1.012 310 Q CA -0.225 55.596 55.803 0.030 0.000 0.891 310 Q CB 1.151 29.903 28.738 0.024 0.000 1.201 310 Q HN 0.772 nan 8.270 nan 0.000 0.391 311 V N 0.764 120.705 119.914 0.045 0.000 3.078 311 V HA 0.525 4.637 4.120 -0.013 0.000 0.311 311 V C -0.646 175.487 176.094 0.064 0.000 1.138 311 V CA -1.080 61.261 62.300 0.069 0.000 1.007 311 V CB 1.815 33.690 31.823 0.088 0.000 1.045 311 V HN 0.943 nan 8.190 nan 0.000 0.432 312 D N 0.561 121.019 120.400 0.098 0.000 2.469 312 D HA 0.241 4.873 4.640 -0.013 0.000 0.278 312 D C 0.723 177.067 176.300 0.073 0.000 1.231 312 D CA -0.161 53.899 54.000 0.100 0.000 1.075 312 D CB 0.507 41.404 40.800 0.161 0.000 1.121 312 D HN 0.680 nan 8.370 nan 0.000 0.571 313 E N -1.537 118.677 120.200 0.024 0.000 2.347 313 E HA -0.020 4.322 4.350 -0.013 0.000 0.196 313 E C 0.716 177.129 176.600 -0.311 0.000 1.008 313 E CA 0.521 56.826 56.400 -0.158 0.000 0.852 313 E CB -0.262 29.240 29.700 -0.331 0.000 0.783 313 E HN 0.363 nan 8.360 nan 0.000 0.505 314 F N 0.103 120.085 119.950 0.053 0.000 2.645 314 F HA 0.178 4.696 4.527 -0.013 0.000 0.300 314 F C 0.651 176.476 175.800 0.042 0.000 1.115 314 F CA -0.147 57.871 58.000 0.030 0.000 1.355 314 F CB 0.342 39.346 39.000 0.007 0.000 1.026 314 F HN -0.228 nan 8.300 nan 0.000 0.536 315 S N -0.267 115.540 115.700 0.179 0.000 3.382 315 S HA -0.245 4.217 4.470 -0.013 0.000 0.293 315 S C 0.428 175.188 174.600 0.266 0.000 1.262 315 S CA 0.379 58.687 58.200 0.180 0.000 0.969 315 S CB -1.523 61.764 63.200 0.144 0.000 1.136 315 S HN 0.491 nan 8.310 nan 0.000 0.635 316 R N 2.129 122.802 120.500 0.288 0.000 2.357 316 R HA 0.445 4.777 4.340 -0.013 0.000 0.296 316 R C 1.120 177.513 176.300 0.156 0.000 1.052 316 R CA 0.213 56.498 56.100 0.307 0.000 0.988 316 R CB 0.462 30.934 30.300 0.286 0.000 1.025 316 R HN 0.478 nan 8.270 nan 0.000 0.469 317 T N -1.468 113.134 114.554 0.080 0.000 2.729 317 T HA -0.011 4.331 4.350 -0.013 0.000 0.298 317 T C 1.113 175.822 174.700 0.015 0.000 1.013 317 T CA -0.370 61.749 62.100 0.032 0.000 0.957 317 T CB 0.411 69.273 68.868 -0.010 0.000 1.130 317 T HN 0.771 nan 8.240 nan 0.000 0.526 318 N N -1.019 117.684 118.700 0.005 0.000 2.550 318 N HA 0.048 4.780 4.740 -0.013 0.000 0.186 318 N C -0.202 175.294 175.510 -0.024 0.000 1.110 318 N CA -0.111 52.938 53.050 -0.002 0.000 0.912 318 N CB -0.092 38.395 38.487 0.001 0.000 0.968 318 N HN 0.317 nan 8.380 nan 0.000 0.448 319 V N 1.359 121.244 119.914 -0.049 0.000 2.370 319 V HA 0.368 4.480 4.120 -0.013 0.000 0.283 319 V C -2.204 173.820 176.094 -0.116 0.000 1.023 319 V CA -2.150 60.107 62.300 -0.072 0.000 0.857 319 V CB 1.380 33.159 31.823 -0.073 0.000 0.985 319 V HN 0.042 nan 8.190 nan 0.000 0.443 320 P HA 0.139 nan 4.420 nan 0.000 0.266 320 P C 0.552 177.732 177.300 -0.201 0.000 1.195 320 P CA 0.257 63.291 63.100 -0.111 0.000 0.768 320 P CB 0.179 31.841 31.700 -0.064 0.000 0.838 321 N N -0.294 118.231 118.700 -0.291 0.000 2.909 321 N HA -0.165 4.567 4.740 -0.013 0.000 0.242 321 N C -0.583 174.510 175.510 -0.694 0.000 0.975 321 N CA 0.639 53.448 53.050 -0.403 0.000 0.921 321 N CB -1.023 37.306 38.487 -0.262 0.000 1.112 321 N HN 0.422 nan 8.380 nan 0.000 0.581 322 I N 1.180 121.299 120.570 -0.752 0.000 2.406 322 I HA 0.380 4.542 4.170 -0.013 0.000 0.290 322 I C -0.458 175.288 176.117 -0.618 0.000 0.999 322 I CA -0.618 60.357 61.300 -0.542 0.000 1.124 322 I CB 0.975 38.842 38.000 -0.222 0.000 1.289 322 I HN -0.108 nan 8.210 nan 0.000 0.441 323 Y N 3.974 124.314 120.300 0.068 0.000 2.633 323 Y HA 0.842 5.384 4.550 -0.013 0.000 0.339 323 Y C 0.062 176.002 175.900 0.065 0.000 1.045 323 Y CA -1.232 56.907 58.100 0.066 0.000 1.098 323 Y CB 1.846 40.347 38.460 0.068 0.000 1.296 323 Y HN 0.561 nan 8.280 nan 0.000 0.494 324 A N 1.716 124.676 122.820 0.234 0.000 2.459 324 A HA 0.829 5.141 4.320 -0.013 0.000 0.296 324 A C -1.271 176.400 177.584 0.144 0.000 1.039 324 A CA -0.562 51.567 52.037 0.154 0.000 0.698 324 A CB 0.811 19.876 19.000 0.107 0.000 1.261 324 A HN 0.799 nan 8.150 nan 0.000 0.405 325 I N -0.685 119.962 120.570 0.129 0.000 3.174 325 I HA 0.966 5.128 4.170 -0.013 0.000 0.313 325 I C 0.492 176.674 176.117 0.109 0.000 1.155 325 I CA -0.274 61.097 61.300 0.118 0.000 0.977 325 I CB 2.080 40.148 38.000 0.112 0.000 1.248 325 I HN 2.007 nan 8.210 nan 0.000 0.453 326 G N 2.736 111.602 108.800 0.111 0.000 2.642 326 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.231 326 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.231 326 G C -0.046 174.919 174.900 0.108 0.000 1.338 326 G CA 0.483 45.648 45.100 0.109 0.000 0.883 326 G HN 0.846 nan 8.290 nan 0.000 0.570 327 D N -0.320 120.149 120.400 0.114 0.000 2.265 327 D HA -0.072 4.560 4.640 -0.013 0.000 0.208 327 D C 2.254 178.620 176.300 0.110 0.000 0.977 327 D CA 1.047 55.118 54.000 0.119 0.000 0.871 327 D CB -0.061 40.825 40.800 0.143 0.000 0.925 327 D HN 0.465 nan 8.370 nan 0.000 0.485 328 I N 0.824 121.457 120.570 0.104 0.000 2.614 328 I HA -0.204 3.958 4.170 -0.013 0.000 0.258 328 I C 1.584 177.748 176.117 0.078 0.000 1.189 328 I CA 1.262 62.618 61.300 0.093 0.000 1.462 328 I CB 0.019 38.071 38.000 0.086 0.000 1.092 328 I HN 0.056 nan 8.210 nan 0.000 0.442 329 T N -3.551 111.048 114.554 0.075 0.000 3.107 329 T HA 0.006 4.348 4.350 -0.013 0.000 0.249 329 T C 0.940 175.664 174.700 0.040 0.000 1.096 329 T CA 0.285 62.418 62.100 0.056 0.000 1.012 329 T CB -0.123 68.777 68.868 0.054 0.000 0.977 329 T HN 0.349 nan 8.240 nan 0.000 0.527 330 D N 0.620 121.053 120.400 0.055 0.000 2.751 330 D HA -0.155 4.477 4.640 -0.013 0.000 0.233 330 D C 0.705 177.017 176.300 0.020 0.000 1.149 330 D CA 0.513 54.544 54.000 0.051 0.000 0.682 330 D CB -0.837 39.993 40.800 0.051 0.000 1.068 330 D HN 0.509 nan 8.370 nan 0.000 0.429 331 R N -0.689 119.810 120.500 -0.000 0.000 1.511 331 R HA 0.513 4.845 4.340 -0.013 0.000 0.111 331 R C 0.447 176.750 176.300 0.005 0.000 1.705 331 R CA 0.034 56.099 56.100 -0.057 0.000 1.912 331 R CB 0.043 30.231 30.300 -0.187 0.000 1.115 331 R HN 0.100 nan 8.270 nan 0.000 0.582 332 L N 2.389 123.639 121.223 0.044 0.000 2.265 332 L HA 0.356 4.688 4.340 -0.013 0.000 0.288 332 L C -0.266 176.655 176.870 0.085 0.000 1.058 332 L CA -0.050 54.832 54.840 0.070 0.000 0.809 332 L CB 1.235 43.358 42.059 0.107 0.000 1.179 332 L HN 0.398 nan 8.230 nan 0.000 0.429 333 M N 6.440 126.089 119.600 0.081 0.000 2.974 333 M HA 0.358 4.830 4.480 -0.013 0.000 0.301 333 M C -0.956 175.394 176.300 0.083 0.000 1.409 333 M CA 0.242 55.607 55.300 0.107 0.000 1.515 333 M CB -0.161 32.531 32.600 0.154 0.000 1.163 333 M HN 0.449 nan 8.290 nan 0.000 0.520 334 L N -0.135 121.131 121.223 0.072 0.000 2.445 334 L HA 0.378 4.710 4.340 -0.013 0.000 0.262 334 L C 1.120 178.030 176.870 0.066 0.000 0.974 334 L CA -0.495 54.373 54.840 0.047 0.000 0.822 334 L CB 2.361 44.429 42.059 0.016 0.000 1.339 334 L HN 0.268 nan 8.230 nan 0.000 0.409 335 T N 1.088 115.683 114.554 0.068 0.000 2.684 335 T HA -0.062 4.280 4.350 -0.013 0.000 0.267 335 T C -1.200 173.532 174.700 0.053 0.000 1.036 335 T CA 1.802 63.944 62.100 0.069 0.000 1.148 335 T CB -0.404 68.506 68.868 0.070 0.000 0.863 335 T HN 0.445 nan 8.240 nan 0.000 0.436 336 P HA 0.114 nan 4.420 nan 0.000 0.229 336 P C 1.327 178.639 177.300 0.021 0.000 1.160 336 P CA 0.296 63.413 63.100 0.029 0.000 0.777 336 P CB -0.002 31.711 31.700 0.022 0.000 0.814 337 V N 0.243 120.174 119.914 0.027 0.000 2.346 337 V HA -0.162 3.950 4.120 -0.013 0.000 0.244 337 V C 2.443 178.563 176.094 0.043 0.000 1.037 337 V CA 2.068 64.381 62.300 0.021 0.000 1.029 337 V CB -1.561 30.295 31.823 0.055 0.000 0.663 337 V HN 0.080 nan 8.190 nan 0.000 0.454 338 A N 0.137 122.997 122.820 0.066 0.000 1.908 338 A HA -0.214 4.098 4.320 -0.013 0.000 0.218 338 A C 2.173 179.796 177.584 0.064 0.000 1.181 338 A CA 2.065 54.147 52.037 0.076 0.000 0.627 338 A CB -0.584 18.467 19.000 0.085 0.000 0.818 338 A HN 0.511 nan 8.150 nan 0.000 0.445 339 I N -0.167 120.435 120.570 0.054 0.000 2.179 339 I HA -0.270 3.892 4.170 -0.013 0.000 0.242 339 I C 2.566 178.710 176.117 0.045 0.000 1.088 339 I CA 1.548 62.879 61.300 0.052 0.000 1.357 339 I CB -0.479 37.547 38.000 0.043 0.000 1.051 339 I HN 0.474 nan 8.210 nan 0.000 0.409 340 N N 1.136 119.850 118.700 0.022 0.000 2.120 340 N HA -0.216 4.516 4.740 -0.013 0.000 0.188 340 N C 1.735 177.246 175.510 0.002 0.000 1.024 340 N CA 1.611 54.662 53.050 0.001 0.000 0.852 340 N CB 0.026 38.492 38.487 -0.035 0.000 1.003 340 N HN 0.426 nan 8.380 nan 0.000 0.424 341 E N -0.403 119.802 120.200 0.009 0.000 2.058 341 E HA -0.124 4.218 4.350 -0.013 0.000 0.194 341 E C 1.973 178.603 176.600 0.049 0.000 0.997 341 E CA 1.161 57.579 56.400 0.030 0.000 0.801 341 E CB -0.350 29.392 29.700 0.070 0.000 0.746 341 E HN 0.472 nan 8.360 nan 0.000 0.450 342 G N 1.086 109.925 108.800 0.066 0.000 2.418 342 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.217 342 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.217 342 G C 1.695 176.647 174.900 0.086 0.000 1.158 342 G CA 0.877 46.026 45.100 0.081 0.000 0.771 342 G HN 0.348 nan 8.290 nan 0.000 0.545 343 A N 1.342 124.214 122.820 0.086 0.000 1.883 343 A HA 0.190 4.502 4.320 -0.013 0.000 0.217 343 A C 2.849 180.485 177.584 0.087 0.000 1.186 343 A CA 2.503 54.601 52.037 0.102 0.000 0.624 343 A CB -0.956 18.097 19.000 0.089 0.000 0.822 343 A HN 0.853 nan 8.150 nan 0.000 0.444 344 A N -0.515 122.337 122.820 0.053 0.000 1.908 344 A HA -0.075 4.237 4.320 -0.013 0.000 0.218 344 A C 2.192 179.791 177.584 0.024 0.000 1.181 344 A CA 1.819 53.881 52.037 0.040 0.000 0.627 344 A CB -0.670 18.338 19.000 0.013 0.000 0.818 344 A HN 0.848 nan 8.150 nan 0.000 0.445 345 L N -0.323 120.901 121.223 0.002 0.000 2.046 345 L HA -0.094 4.238 4.340 -0.013 0.000 0.208 345 L C 2.315 179.094 176.870 -0.152 0.000 1.077 345 L CA 1.936 56.723 54.840 -0.088 0.000 0.747 345 L CB -0.371 41.628 42.059 -0.099 0.000 0.896 345 L HN 0.128 nan 8.230 nan 0.000 0.432 346 V N -0.071 119.832 119.914 -0.019 0.000 2.379 346 V HA -0.230 3.882 4.120 -0.013 0.000 0.245 346 V C 2.256 178.336 176.094 -0.023 0.000 1.044 346 V CA 1.756 64.098 62.300 0.070 0.000 1.036 346 V CB -0.799 31.186 31.823 0.270 0.000 0.664 346 V HN 0.451 nan 8.190 nan 0.000 0.453 347 D N 0.191 120.614 120.400 0.038 0.000 2.133 347 D HA -0.173 4.459 4.640 -0.013 0.000 0.192 347 D C 2.262 178.475 176.300 -0.145 0.000 1.001 347 D CA 2.110 56.091 54.000 -0.032 0.000 0.844 347 D CB -0.458 40.385 40.800 0.071 0.000 0.944 347 D HN 0.411 nan 8.370 nan 0.000 0.447 348 T N 0.243 114.721 114.554 -0.127 0.000 2.701 348 T HA -0.073 4.269 4.350 -0.013 0.000 0.263 348 T C 2.264 176.774 174.700 -0.317 0.000 1.040 348 T CA 0.994 62.994 62.100 -0.166 0.000 1.147 348 T CB -0.368 68.458 68.868 -0.070 0.000 0.865 348 T HN -0.026 nan 8.240 nan 0.000 0.426 349 V N 0.127 119.747 119.914 -0.489 0.000 2.323 349 V HA 0.009 4.121 4.120 -0.013 0.000 0.244 349 V C 1.814 177.396 176.094 -0.854 0.000 1.041 349 V CA 1.526 63.353 62.300 -0.787 0.000 1.025 349 V CB -0.497 30.590 31.823 -1.226 0.000 0.656 349 V HN 0.388 nan 8.190 nan 0.000 0.451 350 F N -0.155 119.551 119.950 -0.407 0.000 2.724 350 F HA 0.497 5.016 4.527 -0.013 0.000 0.306 350 F C 1.460 176.802 175.800 -0.764 0.000 1.100 350 F CA -0.096 57.621 58.000 -0.472 0.000 1.255 350 F CB -0.482 38.281 39.000 -0.395 0.000 1.072 350 F HN 0.134 nan 8.300 nan 0.000 0.589 351 G N -0.326 108.061 108.800 -0.689 0.000 2.583 351 G HA2 0.198 4.150 3.960 -0.013 0.000 0.280 351 G HA3 0.198 4.150 3.960 -0.013 0.000 0.280 351 G C 0.301 175.048 174.900 -0.255 0.000 1.376 351 G CA -0.405 44.297 45.100 -0.663 0.000 1.043 351 G HN 0.040 nan 8.290 nan 0.000 0.538 352 N N -0.364 118.263 118.700 -0.122 0.000 2.291 352 N HA 0.169 4.901 4.740 -0.013 0.000 0.244 352 N C -0.236 175.250 175.510 -0.040 0.000 1.216 352 N CA -0.036 52.977 53.050 -0.063 0.000 0.879 352 N CB 1.222 39.703 38.487 -0.010 0.000 1.167 352 N HN 0.137 nan 8.380 nan 0.000 0.515 353 K N 1.685 122.057 120.400 -0.047 0.000 3.098 353 K HA 0.288 4.600 4.320 -0.013 0.000 0.170 353 K C -2.845 173.759 176.600 0.007 0.000 1.106 353 K CA -1.727 54.559 56.287 -0.001 0.000 0.864 353 K CB 1.110 33.633 32.500 0.038 0.000 1.047 353 K HN -0.038 nan 8.250 nan 0.000 0.609 354 P HA 0.051 nan 4.420 nan 0.000 0.264 354 P C -0.474 176.930 177.300 0.173 0.000 1.183 354 P CA 0.180 63.308 63.100 0.047 0.000 0.763 354 P CB 0.678 32.354 31.700 -0.041 0.000 0.807 355 R N 1.626 122.294 120.500 0.280 0.000 2.579 355 R HA 0.280 4.612 4.340 -0.013 0.000 0.260 355 R C -0.982 175.382 176.300 0.107 0.000 1.103 355 R CA -0.774 55.432 56.100 0.177 0.000 0.942 355 R CB 1.652 32.003 30.300 0.084 0.000 1.251 355 R HN 0.504 nan 8.270 nan 0.000 0.450 356 K N 1.805 122.136 120.400 -0.114 0.000 2.259 356 K HA 0.407 4.719 4.320 -0.013 0.000 0.252 356 K C -0.848 175.639 176.600 -0.189 0.000 0.936 356 K CA -0.829 55.263 56.287 -0.326 0.000 0.810 356 K CB 2.128 34.183 32.500 -0.741 0.000 1.143 356 K HN 0.300 nan 8.250 nan 0.000 0.427 357 T N 2.273 116.717 114.554 -0.183 0.000 2.867 357 T HA -0.060 4.282 4.350 -0.013 0.000 0.297 357 T C -0.329 174.180 174.700 -0.317 0.000 0.989 357 T CA 0.274 62.216 62.100 -0.264 0.000 1.159 357 T CB 0.223 68.871 68.868 -0.366 0.000 0.928 357 T HN 0.526 nan 8.240 nan 0.000 0.538 358 D N 1.819 122.076 120.400 -0.240 0.000 2.338 358 D HA -0.006 4.626 4.640 -0.013 0.000 0.255 358 D C 0.929 177.097 176.300 -0.220 0.000 1.237 358 D CA -0.159 53.746 54.000 -0.158 0.000 0.883 358 D CB 0.363 41.112 40.800 -0.085 0.000 1.087 358 D HN 0.572 nan 8.370 nan 0.000 0.485 359 H N 2.204 121.256 119.070 -0.030 0.000 2.533 359 H HA 0.073 4.621 4.556 -0.013 0.000 0.271 359 H C 0.514 175.832 175.328 -0.018 0.000 1.000 359 H CA 0.229 56.264 56.048 -0.022 0.000 1.149 359 H CB 0.151 29.901 29.762 -0.021 0.000 1.375 359 H HN 0.367 nan 8.280 nan 0.000 0.582 360 T N -1.839 112.753 114.554 0.064 0.000 2.929 360 T HA 0.356 4.698 4.350 -0.013 0.000 0.284 360 T C 0.597 175.307 174.700 0.017 0.000 1.014 360 T CA -0.869 61.257 62.100 0.043 0.000 1.051 360 T CB 2.015 70.908 68.868 0.042 0.000 1.028 360 T HN 0.315 nan 8.240 nan 0.000 0.485 361 R N -0.504 120.003 120.500 0.012 0.000 3.651 361 R HA -0.100 4.232 4.340 -0.013 0.000 0.292 361 R C -0.491 175.803 176.300 -0.009 0.000 1.161 361 R CA 0.374 56.474 56.100 -0.000 0.000 0.787 361 R CB -2.535 27.767 30.300 0.004 0.000 1.249 361 R HN 0.576 nan 8.270 nan 0.000 0.476 362 V N 1.283 121.191 119.914 -0.009 0.000 2.455 362 V HA 0.416 4.528 4.120 -0.013 0.000 0.273 362 V C 1.189 177.271 176.094 -0.019 0.000 1.045 362 V CA 0.181 62.473 62.300 -0.014 0.000 0.976 362 V CB 1.307 33.124 31.823 -0.009 0.000 0.993 362 V HN 0.384 nan 8.190 nan 0.000 0.475 363 A N 5.194 128.006 122.820 -0.014 0.000 2.407 363 A HA 0.718 5.030 4.320 -0.013 0.000 0.248 363 A C 0.488 178.065 177.584 -0.013 0.000 1.082 363 A CA 0.288 52.317 52.037 -0.014 0.000 0.785 363 A CB 0.402 19.400 19.000 -0.005 0.000 1.020 363 A HN 1.200 nan 8.150 nan 0.000 0.489 364 S N -0.314 115.378 115.700 -0.013 0.000 2.656 364 S HA 0.871 5.333 4.470 -0.013 0.000 0.273 364 S C -0.613 173.973 174.600 -0.023 0.000 1.168 364 S CA -0.175 58.016 58.200 -0.016 0.000 0.817 364 S CB 1.308 64.486 63.200 -0.037 0.000 1.146 364 S HN 2.273 nan 8.310 nan 0.000 0.475 365 A N 0.159 122.935 122.820 -0.074 0.000 2.515 365 A HA 0.856 5.168 4.320 -0.013 0.000 0.296 365 A C -1.388 176.018 177.584 -0.296 0.000 1.094 365 A CA -0.850 51.039 52.037 -0.245 0.000 0.718 365 A CB 1.775 20.514 19.000 -0.435 0.000 1.307 365 A HN 1.254 nan 8.150 nan 0.000 0.408 366 V N 1.152 120.816 119.914 -0.417 0.000 2.483 366 V HA 0.342 4.454 4.120 -0.013 0.000 0.297 366 V C -0.964 174.859 176.094 -0.453 0.000 1.027 366 V CA -0.111 62.007 62.300 -0.304 0.000 0.855 366 V CB 1.191 32.834 31.823 -0.300 0.000 0.995 366 V HN 0.764 nan 8.190 nan 0.000 0.424 367 F N 2.931 122.876 119.950 -0.009 0.000 2.913 367 F HA 0.183 4.703 4.527 -0.013 0.000 0.306 367 F C 1.587 177.350 175.800 -0.061 0.000 1.205 367 F CA -0.278 57.700 58.000 -0.036 0.000 1.359 367 F CB -0.295 38.686 39.000 -0.032 0.000 1.260 367 F HN 0.561 nan 8.300 nan 0.000 0.545 368 S N -0.078 115.602 115.700 -0.034 0.000 2.598 368 S HA 0.413 4.875 4.470 -0.013 0.000 0.256 368 S C -0.120 174.461 174.600 -0.033 0.000 1.350 368 S CA -0.562 57.609 58.200 -0.048 0.000 0.984 368 S CB 1.096 64.235 63.200 -0.102 0.000 0.930 368 S HN 0.282 nan 8.310 nan 0.000 0.577 369 I N 1.869 122.420 120.570 -0.031 0.000 2.405 369 I HA 0.340 4.502 4.170 -0.013 0.000 0.280 369 I C -2.437 173.666 176.117 -0.024 0.000 1.027 369 I CA -2.113 59.170 61.300 -0.028 0.000 1.161 369 I CB 1.265 39.248 38.000 -0.027 0.000 1.300 369 I HN 0.440 nan 8.210 nan 0.000 0.463 370 P HA 0.256 nan 4.420 nan 0.000 0.272 370 P C -2.512 174.733 177.300 -0.091 0.000 1.240 370 P CA -1.047 62.017 63.100 -0.060 0.000 0.791 370 P CB 0.045 31.701 31.700 -0.072 0.000 0.978 371 P HA 0.364 nan 4.420 nan 0.000 0.280 371 P C -0.715 176.451 177.300 -0.223 0.000 1.272 371 P CA -0.266 62.721 63.100 -0.190 0.000 0.819 371 P CB 1.130 32.691 31.700 -0.232 0.000 1.122 372 I N -0.303 120.103 120.570 -0.274 0.000 2.493 372 I HA 0.559 4.721 4.170 -0.013 0.000 0.298 372 I C 0.682 176.685 176.117 -0.190 0.000 0.998 372 I CA -0.508 60.663 61.300 -0.215 0.000 1.137 372 I CB 1.946 39.810 38.000 -0.225 0.000 1.310 372 I HN 0.365 nan 8.210 nan 0.000 0.445 373 G N 2.434 111.171 108.800 -0.105 0.000 2.590 373 G HA2 0.606 4.558 3.960 -0.013 0.000 0.310 373 G HA3 0.606 4.558 3.960 -0.013 0.000 0.310 373 G C -1.133 173.772 174.900 0.008 0.000 1.347 373 G CA -0.322 44.742 45.100 -0.060 0.000 0.963 373 G HN 0.488 nan 8.290 nan 0.000 0.494 374 T N -0.617 113.957 114.554 0.033 0.000 2.900 374 T HA 0.587 4.929 4.350 -0.013 0.000 0.303 374 T C -1.491 173.193 174.700 -0.028 0.000 1.142 374 T CA -0.516 61.610 62.100 0.044 0.000 1.007 374 T CB 1.657 70.659 68.868 0.224 0.000 1.156 374 T HN 1.103 nan 8.240 nan 0.000 0.490 375 C N 3.015 122.248 119.300 -0.113 0.000 2.752 375 C HA 0.835 5.287 4.460 -0.013 0.000 0.360 375 C C 0.677 175.595 174.990 -0.121 0.000 1.081 375 C CA 1.117 60.081 59.018 -0.089 0.000 1.272 375 C CB -0.003 27.695 27.740 -0.069 0.000 1.754 375 C HN 1.735 nan 8.230 nan 0.000 0.483 376 G N 4.487 113.260 108.800 -0.044 0.000 2.568 376 G HA2 -0.091 3.861 3.960 -0.013 0.000 0.222 376 G HA3 -0.091 3.861 3.960 -0.013 0.000 0.222 376 G C -0.939 173.995 174.900 0.058 0.000 1.321 376 G CA -0.274 44.818 45.100 -0.013 0.000 0.893 376 G HN 1.125 nan 8.290 nan 0.000 0.569 377 L N 1.261 122.531 121.223 0.079 0.000 2.349 377 L HA 0.505 4.837 4.340 -0.013 0.000 0.275 377 L C 1.476 178.465 176.870 0.199 0.000 1.115 377 L CA -0.674 54.229 54.840 0.106 0.000 0.820 377 L CB 0.866 42.979 42.059 0.090 0.000 1.135 377 L HN 0.682 nan 8.230 nan 0.000 0.445 378 I N -0.505 120.096 120.570 0.051 0.000 2.720 378 I HA 0.104 4.266 4.170 -0.013 0.000 0.287 378 I C 1.400 177.487 176.117 -0.050 0.000 1.090 378 I CA -0.572 60.669 61.300 -0.097 0.000 1.384 378 I CB 0.831 38.700 38.000 -0.219 0.000 1.420 378 I HN 0.831 nan 8.210 nan 0.000 0.575 379 E N 3.817 123.977 120.200 -0.067 0.000 2.085 379 E HA -0.281 4.061 4.350 -0.013 0.000 0.194 379 E C 1.326 177.729 176.600 -0.328 0.000 0.994 379 E CA 1.739 58.059 56.400 -0.134 0.000 0.801 379 E CB -0.367 29.315 29.700 -0.030 0.000 0.743 379 E HN 0.869 nan 8.360 nan 0.000 0.453 380 E N 1.523 121.570 120.200 -0.254 0.000 2.268 380 E HA -0.103 4.239 4.350 -0.013 0.000 0.195 380 E C 2.208 178.715 176.600 -0.155 0.000 0.995 380 E CA 1.002 57.246 56.400 -0.259 0.000 0.836 380 E CB -0.251 29.378 29.700 -0.118 0.000 0.763 380 E HN 0.299 nan 8.360 nan 0.000 0.491 381 V N 1.754 121.610 119.914 -0.096 0.000 2.446 381 V HA -0.084 4.028 4.120 -0.013 0.000 0.244 381 V C 2.662 178.753 176.094 -0.004 0.000 1.039 381 V CA 1.487 63.763 62.300 -0.042 0.000 1.045 381 V CB -0.578 31.234 31.823 -0.019 0.000 0.681 381 V HN 0.405 nan 8.190 nan 0.000 0.459 382 A N 0.353 123.184 122.820 0.018 0.000 1.877 382 A HA -0.151 4.161 4.320 -0.013 0.000 0.216 382 A C 2.392 180.068 177.584 0.154 0.000 1.186 382 A CA 2.116 54.247 52.037 0.156 0.000 0.620 382 A CB -0.839 18.228 19.000 0.112 0.000 0.822 382 A HN 0.569 nan 8.150 nan 0.000 0.443 383 A N -0.656 122.132 122.820 -0.053 0.000 2.019 383 A HA -0.133 4.179 4.320 -0.013 0.000 0.219 383 A C 2.012 179.607 177.584 0.017 0.000 1.164 383 A CA 1.690 53.701 52.037 -0.043 0.000 0.644 383 A CB -0.376 18.414 19.000 -0.351 0.000 0.805 383 A HN 0.523 nan 8.150 nan 0.000 0.449 384 K N -0.842 119.547 120.400 -0.017 0.000 2.486 384 K HA -0.012 4.300 4.320 -0.013 0.000 0.194 384 K C 0.800 177.366 176.600 -0.057 0.000 1.033 384 K CA 1.029 57.304 56.287 -0.020 0.000 1.004 384 K CB 0.066 32.548 32.500 -0.030 0.000 0.798 384 K HN 0.617 nan 8.250 nan 0.000 0.495 385 E N -1.253 118.895 120.200 -0.086 0.000 2.572 385 E HA 0.135 4.477 4.350 -0.013 0.000 0.220 385 E C -0.770 175.441 176.600 -0.647 0.000 0.945 385 E CA -0.143 56.052 56.400 -0.343 0.000 1.070 385 E CB 0.661 30.095 29.700 -0.444 0.000 1.090 385 E HN -0.031 nan 8.360 nan 0.000 0.506 386 F N 0.242 120.210 119.950 0.030 0.000 2.565 386 F HA 0.242 4.761 4.527 -0.013 0.000 0.313 386 F C 1.256 177.098 175.800 0.069 0.000 1.091 386 F CA -0.944 57.087 58.000 0.051 0.000 0.915 386 F CB 1.850 40.887 39.000 0.062 0.000 1.208 386 F HN -0.185 nan 8.300 nan 0.000 0.453 387 E N 1.759 122.105 120.200 0.243 0.000 2.046 387 E HA -0.033 4.310 4.350 -0.013 0.000 0.190 387 E C -0.300 176.423 176.600 0.204 0.000 0.982 387 E CA 1.161 57.665 56.400 0.174 0.000 0.800 387 E CB 0.295 30.072 29.700 0.128 0.000 0.756 387 E HN 0.508 nan 8.360 nan 0.000 0.449 388 K N 0.819 121.364 120.400 0.241 0.000 2.394 388 K HA 0.392 4.704 4.320 -0.013 0.000 0.260 388 K C -1.597 175.182 176.600 0.298 0.000 0.967 388 K CA -0.545 55.895 56.287 0.255 0.000 0.855 388 K CB 2.650 35.304 32.500 0.256 0.000 1.101 388 K HN -0.113 nan 8.250 nan 0.000 0.433 389 V N 2.536 122.633 119.914 0.304 0.000 2.409 389 V HA 0.567 4.679 4.120 -0.013 0.000 0.291 389 V C -0.266 175.953 176.094 0.209 0.000 1.020 389 V CA -0.933 61.521 62.300 0.256 0.000 0.848 389 V CB 1.512 33.486 31.823 0.253 0.000 0.990 389 V HN 0.894 nan 8.190 nan 0.000 0.430 390 A N 4.836 127.725 122.820 0.114 0.000 2.304 390 A HA 0.830 5.142 4.320 -0.013 0.000 0.301 390 A C -0.601 176.851 177.584 -0.221 0.000 1.132 390 A CA -0.454 51.457 52.037 -0.211 0.000 0.819 390 A CB 1.217 20.151 19.000 -0.111 0.000 1.094 390 A HN 0.691 nan 8.150 nan 0.000 0.492 391 V N 2.600 122.164 119.914 -0.582 0.000 2.483 391 V HA 0.323 4.435 4.120 -0.013 0.000 0.297 391 V C -1.345 174.397 176.094 -0.586 0.000 1.027 391 V CA -0.278 61.722 62.300 -0.500 0.000 0.855 391 V CB 0.852 32.197 31.823 -0.798 0.000 0.995 391 V HN 0.784 nan 8.190 nan 0.000 0.424 392 Y N 4.864 125.000 120.300 -0.273 0.000 2.341 392 Y HA 0.727 5.270 4.550 -0.013 0.000 0.337 392 Y C 0.186 176.025 175.900 -0.102 0.000 1.014 392 Y CA -0.547 57.445 58.100 -0.180 0.000 1.111 392 Y CB 1.857 40.244 38.460 -0.122 0.000 1.194 392 Y HN 0.571 nan 8.280 nan 0.000 0.462 393 M N 3.487 123.127 119.600 0.067 0.000 2.267 393 M HA 0.523 4.995 4.480 -0.013 0.000 0.289 393 M C -1.481 174.904 176.300 0.142 0.000 1.043 393 M CA -0.276 55.082 55.300 0.097 0.000 0.928 393 M CB 1.658 34.313 32.600 0.092 0.000 1.613 393 M HN 0.603 nan 8.290 nan 0.000 0.450 394 S N 2.741 118.553 115.700 0.186 0.000 2.548 394 S HA 0.874 5.336 4.470 -0.013 0.000 0.286 394 S C -1.541 173.230 174.600 0.284 0.000 1.098 394 S CA -0.395 57.962 58.200 0.262 0.000 0.930 394 S CB 2.053 65.446 63.200 0.322 0.000 1.070 394 S HN 0.816 nan 8.310 nan 0.000 0.480 395 S N 2.808 118.713 115.700 0.342 0.000 2.570 395 S HA 0.734 5.196 4.470 -0.013 0.000 0.286 395 S C -1.754 173.016 174.600 0.283 0.000 1.143 395 S CA -0.696 57.609 58.200 0.176 0.000 0.921 395 S CB 0.242 63.497 63.200 0.091 0.000 1.108 395 S HN 1.254 nan 8.310 nan 0.000 0.456 396 F N -0.319 119.715 119.950 0.140 0.000 2.769 396 F HA 0.549 5.068 4.527 -0.014 0.000 0.313 396 F C -0.699 175.179 175.800 0.130 0.000 1.146 396 F CA -0.961 57.107 58.000 0.113 0.000 0.934 396 F CB 0.645 39.705 39.000 0.100 0.000 1.283 396 F HN 0.267 nan 8.300 nan 0.000 0.443 397 T N 3.536 118.189 114.554 0.166 0.000 2.737 397 T HA 0.426 4.768 4.350 -0.013 0.000 0.296 397 T C -2.528 172.353 174.700 0.303 0.000 0.922 397 T CA -0.818 61.356 62.100 0.124 0.000 1.079 397 T CB 0.422 69.358 68.868 0.112 0.000 0.892 397 T HN 0.349 nan 8.240 nan 0.000 0.514 398 P HA 0.114 nan 4.420 nan 0.000 0.269 398 P C 1.025 178.458 177.300 0.223 0.000 1.215 398 P CA -0.658 62.662 63.100 0.366 0.000 0.780 398 P CB 0.553 32.411 31.700 0.263 0.000 0.898 399 L N 3.579 124.900 121.223 0.164 0.000 2.013 399 L HA -0.213 4.119 4.340 -0.013 0.000 0.212 399 L C 2.292 179.211 176.870 0.082 0.000 1.073 399 L CA 2.166 57.066 54.840 0.101 0.000 0.753 399 L CB -1.281 40.816 42.059 0.064 0.000 0.890 399 L HN 0.497 nan 8.230 nan 0.000 0.432 400 M N -1.814 117.819 119.600 0.055 0.000 2.143 400 M HA -0.263 4.209 4.480 -0.013 0.000 0.258 400 M C 1.768 178.090 176.300 0.037 0.000 1.071 400 M CA 2.135 57.484 55.300 0.081 0.000 1.088 400 M CB -0.923 31.652 32.600 -0.042 0.000 1.360 400 M HN 0.269 nan 8.290 nan 0.000 0.404 401 H N 0.561 119.705 119.070 0.124 0.000 2.551 401 H HA 0.132 4.680 4.556 -0.013 0.000 0.266 401 H C 1.305 176.652 175.328 0.032 0.000 0.977 401 H CA 0.731 56.817 56.048 0.063 0.000 1.163 401 H CB -0.369 29.385 29.762 -0.014 0.000 1.381 401 H HN 0.576 nan 8.280 nan 0.000 0.581 402 N N 0.813 119.591 118.700 0.129 0.000 2.109 402 N HA -0.062 4.670 4.740 -0.013 0.000 0.188 402 N C 2.102 177.625 175.510 0.021 0.000 1.034 402 N CA 0.581 53.673 53.050 0.071 0.000 0.846 402 N CB -0.161 38.360 38.487 0.056 0.000 1.010 402 N HN 0.328 nan 8.380 nan 0.000 0.425 403 I N 1.064 121.614 120.570 -0.033 0.000 2.286 403 I HA -0.225 3.937 4.170 -0.013 0.000 0.248 403 I C 2.333 178.341 176.117 -0.181 0.000 1.115 403 I CA 1.016 62.204 61.300 -0.188 0.000 1.392 403 I CB -0.367 37.396 38.000 -0.395 0.000 1.065 403 I HN 0.158 nan 8.210 nan 0.000 0.418 404 S N 0.464 116.190 115.700 0.044 0.000 2.402 404 S HA -0.032 4.430 4.470 -0.013 0.000 0.229 404 S C 1.851 176.545 174.600 0.156 0.000 1.021 404 S CA 1.100 59.440 58.200 0.232 0.000 0.974 404 S CB -0.056 63.404 63.200 0.433 0.000 0.800 404 S HN 0.635 nan 8.310 nan 0.000 0.484 405 G N -0.017 108.849 108.800 0.110 0.000 2.213 405 G HA2 -0.207 3.745 3.960 -0.013 0.000 0.226 405 G HA3 -0.207 3.745 3.960 -0.013 0.000 0.226 405 G C 0.350 175.305 174.900 0.091 0.000 0.992 405 G CA 0.101 45.255 45.100 0.090 0.000 0.632 405 G HN 0.708 nan 8.290 nan 0.000 0.511 406 S N 1.746 117.477 115.700 0.052 0.000 3.965 406 S HA 0.298 4.760 4.470 -0.013 0.000 0.195 406 S C 1.541 175.914 174.600 -0.379 0.000 1.449 406 S CA -0.019 58.053 58.200 -0.213 0.000 0.965 406 S CB 0.608 63.554 63.200 -0.424 0.000 1.459 406 S HN 0.523 nan 8.310 nan 0.000 0.476 407 K N 0.873 121.215 120.400 -0.098 0.000 2.211 407 K HA -0.134 4.178 4.320 -0.013 0.000 0.203 407 K C 1.537 178.106 176.600 -0.052 0.000 1.050 407 K CA 1.124 57.393 56.287 -0.030 0.000 0.945 407 K CB -0.342 32.194 32.500 0.059 0.000 0.732 407 K HN 0.800 nan 8.250 nan 0.000 0.451 408 Y N 1.253 121.541 120.300 -0.021 0.000 2.569 408 Y HA 0.004 4.546 4.550 -0.013 0.000 0.293 408 Y C 0.447 176.303 175.900 -0.073 0.000 1.144 408 Y CA 0.224 58.301 58.100 -0.039 0.000 1.321 408 Y CB -0.602 37.832 38.460 -0.044 0.000 0.982 408 Y HN -0.228 nan 8.280 nan 0.000 0.558 409 K N 3.051 123.073 120.400 -0.630 0.000 2.408 409 K HA 0.030 4.342 4.320 -0.013 0.000 0.231 409 K C -0.273 176.209 176.600 -0.197 0.000 1.261 409 K CA 0.109 56.110 56.287 -0.477 0.000 1.193 409 K CB -0.069 31.932 32.500 -0.832 0.000 1.431 409 K HN 0.270 nan 8.250 nan 0.000 0.243 410 K N 1.713 122.043 120.400 -0.116 0.000 2.412 410 K HA 0.020 4.332 4.320 -0.013 0.000 0.284 410 K C 0.027 176.528 176.600 -0.165 0.000 1.046 410 K CA -0.061 56.156 56.287 -0.116 0.000 0.999 410 K CB 0.229 32.681 32.500 -0.081 0.000 0.941 410 K HN 0.197 nan 8.250 nan 0.000 0.474 411 F N 3.384 123.095 119.950 -0.398 0.000 2.504 411 F HA 0.036 4.555 4.527 -0.014 0.000 0.369 411 F C -0.066 175.516 175.800 -0.363 0.000 1.082 411 F CA -0.236 57.512 58.000 -0.420 0.000 1.216 411 F CB 0.612 39.234 39.000 -0.631 0.000 1.108 411 F HN 0.108 nan 8.300 nan 0.000 0.554 412 V N 5.803 125.369 119.914 -0.580 0.000 2.448 412 V HA 0.736 4.848 4.120 -0.013 0.000 0.295 412 V C -0.281 175.653 176.094 -0.268 0.000 1.025 412 V CA -0.792 61.346 62.300 -0.270 0.000 0.859 412 V CB 1.194 32.908 31.823 -0.182 0.000 0.988 412 V HN 0.926 nan 8.190 nan 0.000 0.431 413 A N 5.174 128.035 122.820 0.068 0.000 2.335 413 A HA 0.823 5.135 4.320 -0.013 0.000 0.304 413 A C -0.507 177.143 177.584 0.111 0.000 1.118 413 A CA -0.748 51.372 52.037 0.138 0.000 0.757 413 A CB 1.010 20.204 19.000 0.325 0.000 1.188 413 A HN 0.792 nan 8.150 nan 0.000 0.460 414 K N 2.192 122.639 120.400 0.078 0.000 2.345 414 K HA 0.678 4.990 4.320 -0.013 0.000 0.255 414 K C -1.385 175.225 176.600 0.017 0.000 0.934 414 K CA -0.298 56.041 56.287 0.086 0.000 0.801 414 K CB 2.408 34.992 32.500 0.141 0.000 1.137 414 K HN 0.649 nan 8.250 nan 0.000 0.424 415 I N 2.855 123.424 120.570 -0.002 0.000 2.418 415 I HA 0.263 4.425 4.170 -0.013 0.000 0.287 415 I C -0.608 175.517 176.117 0.012 0.000 1.008 415 I CA -1.234 59.996 61.300 -0.115 0.000 1.104 415 I CB 1.921 39.744 38.000 -0.295 0.000 1.264 415 I HN 0.192 nan 8.210 nan 0.000 0.438 416 V N 4.929 124.838 119.914 -0.008 0.000 2.394 416 V HA 0.482 4.594 4.120 -0.013 0.000 0.282 416 V C 0.375 176.462 176.094 -0.012 0.000 1.031 416 V CA -0.333 61.986 62.300 0.031 0.000 0.881 416 V CB 1.579 33.444 31.823 0.069 0.000 0.982 416 V HN 0.878 nan 8.190 nan 0.000 0.451 417 T N 0.720 115.297 114.554 0.038 0.000 2.908 417 T HA 0.425 4.767 4.350 -0.013 0.000 0.290 417 T C -0.320 174.353 174.700 -0.045 0.000 1.034 417 T CA -0.872 61.229 62.100 0.002 0.000 1.010 417 T CB 1.688 70.619 68.868 0.104 0.000 1.068 417 T HN 0.458 nan 8.240 nan 0.000 0.481 418 N N 0.562 119.148 118.700 -0.190 0.000 2.415 418 N HA 0.078 4.810 4.740 -0.013 0.000 0.250 418 N C 0.621 176.134 175.510 0.004 0.000 1.127 418 N CA -0.061 52.839 53.050 -0.250 0.000 0.945 418 N CB 0.233 38.411 38.487 -0.515 0.000 1.196 418 N HN 0.872 nan 8.380 nan 0.000 0.499 419 H N 2.065 121.158 119.070 0.039 0.000 2.491 419 H HA 0.067 4.615 4.556 -0.013 0.000 0.290 419 H C 1.325 176.705 175.328 0.086 0.000 1.050 419 H CA 1.548 57.661 56.048 0.109 0.000 1.309 419 H CB 0.493 30.373 29.762 0.196 0.000 1.392 419 H HN 0.507 nan 8.280 nan 0.000 0.554 420 S N -0.248 115.492 115.700 0.066 0.000 2.399 420 S HA -0.132 4.330 4.470 -0.013 0.000 0.231 420 S C 1.218 175.789 174.600 -0.049 0.000 1.022 420 S CA 1.512 59.719 58.200 0.012 0.000 0.983 420 S CB -0.015 63.234 63.200 0.081 0.000 0.803 420 S HN 0.854 nan 8.310 nan 0.000 0.480 421 D N -2.196 118.174 120.400 -0.050 0.000 2.516 421 D HA 0.229 4.861 4.640 -0.013 0.000 0.241 421 D C 0.963 177.231 176.300 -0.054 0.000 1.246 421 D CA 0.735 54.706 54.000 -0.049 0.000 0.808 421 D CB -0.188 40.603 40.800 -0.015 0.000 1.147 421 D HN 0.338 nan 8.370 nan 0.000 0.527 422 G N 0.261 109.025 108.800 -0.059 0.000 2.175 422 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.244 422 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.244 422 G C 0.349 175.230 174.900 -0.032 0.000 0.982 422 G CA 0.267 45.349 45.100 -0.029 0.000 0.641 422 G HN 0.418 nan 8.290 nan 0.000 0.527 423 T N 1.465 115.985 114.554 -0.056 0.000 2.888 423 T HA 0.411 4.753 4.350 -0.013 0.000 0.301 423 T C 0.837 175.484 174.700 -0.089 0.000 1.001 423 T CA 0.037 62.100 62.100 -0.062 0.000 1.147 423 T CB 1.942 70.761 68.868 -0.081 0.000 0.931 423 T HN 0.460 nan 8.240 nan 0.000 0.541 424 V N 5.977 125.858 119.914 -0.055 0.000 2.470 424 V HA 0.105 4.217 4.120 -0.013 0.000 0.276 424 V C 1.232 177.269 176.094 -0.095 0.000 1.040 424 V CA 0.147 62.393 62.300 -0.091 0.000 1.008 424 V CB 0.550 32.322 31.823 -0.085 0.000 0.990 424 V HN 0.828 nan 8.190 nan 0.000 0.477 425 L N 3.957 125.109 121.223 -0.119 0.000 2.408 425 L HA 0.472 4.804 4.340 -0.013 0.000 0.215 425 L C 1.063 177.896 176.870 -0.061 0.000 1.081 425 L CA 0.732 55.515 54.840 -0.095 0.000 0.840 425 L CB 0.172 42.153 42.059 -0.131 0.000 1.002 425 L HN 0.785 nan 8.230 nan 0.000 0.468 426 G N -0.596 108.145 108.800 -0.098 0.000 2.742 426 G HA2 0.559 4.511 3.960 -0.013 0.000 0.296 426 G HA3 0.559 4.511 3.960 -0.013 0.000 0.296 426 G C -1.937 172.739 174.900 -0.373 0.000 1.436 426 G CA -0.281 44.710 45.100 -0.182 0.000 0.928 426 G HN -0.280 nan 8.290 nan 0.000 0.520 427 V N 2.327 121.855 119.914 -0.643 0.000 2.686 427 V HA 0.641 4.753 4.120 -0.013 0.000 0.306 427 V C -1.177 174.448 176.094 -0.783 0.000 1.065 427 V CA -0.885 61.078 62.300 -0.560 0.000 0.894 427 V CB 2.070 33.702 31.823 -0.319 0.000 1.004 427 V HN 0.833 nan 8.190 nan 0.000 0.424 428 H N 5.263 124.310 119.070 -0.039 0.000 2.934 428 H HA 0.646 5.194 4.556 -0.013 0.000 0.340 428 H C -1.282 174.010 175.328 -0.059 0.000 1.008 428 H CA -0.436 55.595 56.048 -0.028 0.000 1.317 428 H CB 2.148 31.904 29.762 -0.010 0.000 1.670 428 H HN 0.432 nan 8.280 nan 0.000 0.516 429 L N 3.234 124.453 121.223 -0.006 0.000 2.388 429 L HA 0.501 4.833 4.340 -0.013 0.000 0.264 429 L C -0.924 175.781 176.870 -0.275 0.000 0.998 429 L CA -1.068 53.667 54.840 -0.175 0.000 0.817 429 L CB 2.797 44.789 42.059 -0.112 0.000 1.338 429 L HN 0.243 nan 8.230 nan 0.000 0.414 430 L N 1.727 122.633 121.223 -0.528 0.000 2.409 430 L HA 1.009 5.341 4.340 -0.013 0.000 0.272 430 L C -0.297 176.130 176.870 -0.739 0.000 0.980 430 L CA 0.337 54.899 54.840 -0.463 0.000 0.826 430 L CB 1.858 43.728 42.059 -0.315 0.000 1.268 430 L HN 0.763 nan 8.230 nan 0.000 0.407 431 G N 2.516 111.077 108.800 -0.400 0.000 2.359 431 G HA2 0.087 4.039 3.960 -0.013 0.000 0.314 431 G HA3 0.087 4.039 3.960 -0.013 0.000 0.314 431 G C -1.803 173.157 174.900 0.101 0.000 1.364 431 G CA -0.950 44.070 45.100 -0.132 0.000 0.978 431 G HN 0.591 nan 8.290 nan 0.000 0.615 432 D N 0.423 120.946 120.400 0.205 0.000 2.581 432 D HA 0.396 5.028 4.640 -0.013 0.000 0.238 432 D C 1.516 177.935 176.300 0.199 0.000 1.145 432 D CA 2.395 56.500 54.000 0.176 0.000 0.866 432 D CB 0.579 41.491 40.800 0.188 0.000 1.151 432 D HN 1.957 nan 8.370 nan 0.000 0.500 433 G N 1.908 110.787 108.800 0.132 0.000 2.175 433 G HA2 -0.339 3.613 3.960 -0.013 0.000 0.244 433 G HA3 -0.339 3.613 3.960 -0.013 0.000 0.244 433 G C 1.278 176.252 174.900 0.124 0.000 0.982 433 G CA 0.757 45.931 45.100 0.123 0.000 0.641 433 G HN 0.728 nan 8.290 nan 0.000 0.527 434 A N 1.308 124.193 122.820 0.108 0.000 1.903 434 A HA 0.055 4.368 4.320 -0.013 0.000 0.219 434 A C 0.656 178.242 177.584 0.003 0.000 1.191 434 A CA 2.756 54.822 52.037 0.047 0.000 0.638 434 A CB -1.217 17.735 19.000 -0.080 0.000 0.823 434 A HN 0.487 nan 8.150 nan 0.000 0.451 435 P HA -0.110 nan 4.420 nan 0.000 0.218 435 P C 1.208 178.532 177.300 0.039 0.000 1.149 435 P CA 1.142 64.214 63.100 -0.046 0.000 0.817 435 P CB -0.001 31.648 31.700 -0.086 0.000 0.785 436 E N -0.625 119.614 120.200 0.065 0.000 2.122 436 E HA -0.008 4.334 4.350 -0.013 0.000 0.190 436 E C 2.150 178.786 176.600 0.059 0.000 0.977 436 E CA 0.680 57.119 56.400 0.066 0.000 0.820 436 E CB -0.610 29.131 29.700 0.067 0.000 0.770 436 E HN 0.317 nan 8.360 nan 0.000 0.462 437 I N 0.806 121.420 120.570 0.073 0.000 2.226 437 I HA -0.250 3.912 4.170 -0.013 0.000 0.245 437 I C 2.389 178.551 176.117 0.074 0.000 1.100 437 I CA 0.708 62.058 61.300 0.084 0.000 1.374 437 I CB -0.137 37.941 38.000 0.131 0.000 1.057 437 I HN 0.032 nan 8.210 nan 0.000 0.413 438 I N 0.653 121.256 120.570 0.056 0.000 2.676 438 I HA -0.243 3.919 4.170 -0.013 0.000 0.259 438 I C 2.373 178.511 176.117 0.036 0.000 1.194 438 I CA 1.222 62.546 61.300 0.040 0.000 1.473 438 I CB -0.360 37.647 38.000 0.011 0.000 1.096 438 I HN 0.191 nan 8.210 nan 0.000 0.443 439 Q N 1.191 121.012 119.800 0.035 0.000 2.061 439 Q HA -0.188 4.144 4.340 -0.013 0.000 0.204 439 Q C 2.147 178.162 176.000 0.025 0.000 0.984 439 Q CA 2.600 58.420 55.803 0.028 0.000 0.846 439 Q CB -0.516 28.239 28.738 0.029 0.000 0.902 439 Q HN 0.531 nan 8.270 nan 0.000 0.421 440 A N -0.896 121.941 122.820 0.028 0.000 2.119 440 A HA 0.027 4.339 4.320 -0.013 0.000 0.216 440 A C 2.169 179.770 177.584 0.029 0.000 1.152 440 A CA 0.960 53.006 52.037 0.016 0.000 0.708 440 A CB -0.301 18.700 19.000 0.003 0.000 0.805 440 A HN 0.268 nan 8.150 nan 0.000 0.460 441 V N -0.095 119.860 119.914 0.069 0.000 2.515 441 V HA -0.166 3.946 4.120 -0.013 0.000 0.250 441 V C 2.765 178.907 176.094 0.079 0.000 1.058 441 V CA 1.767 64.145 62.300 0.130 0.000 1.064 441 V CB -1.145 30.765 31.823 0.146 0.000 0.675 441 V HN 0.597 nan 8.190 nan 0.000 0.461 442 G N -0.023 108.800 108.800 0.038 0.000 2.442 442 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.219 442 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.219 442 G C 1.616 176.525 174.900 0.015 0.000 1.141 442 G CA 1.366 46.477 45.100 0.018 0.000 0.763 442 G HN 0.425 nan 8.290 nan 0.000 0.554 443 V N 0.451 120.371 119.914 0.010 0.000 2.379 443 V HA -0.179 3.933 4.120 -0.013 0.000 0.245 443 V C 3.036 179.126 176.094 -0.007 0.000 1.044 443 V CA 1.577 63.875 62.300 -0.004 0.000 1.036 443 V CB -0.755 31.060 31.823 -0.014 0.000 0.664 443 V HN 0.497 nan 8.190 nan 0.000 0.453 444 C N -0.057 119.241 119.300 -0.003 0.000 2.413 444 C HA -0.164 4.288 4.460 -0.013 0.000 0.277 444 C C 2.618 177.633 174.990 0.041 0.000 1.228 444 C CA 0.819 59.831 59.018 -0.009 0.000 1.731 444 C CB -1.170 26.571 27.740 0.002 0.000 2.042 444 C HN 0.466 nan 8.230 nan 0.000 0.468 445 L N 0.568 121.830 121.223 0.065 0.000 2.093 445 L HA -0.052 4.280 4.340 -0.013 0.000 0.208 445 L C 2.627 179.511 176.870 0.023 0.000 1.085 445 L CA 1.577 56.446 54.840 0.049 0.000 0.755 445 L CB -0.882 41.196 42.059 0.032 0.000 0.904 445 L HN 0.272 nan 8.230 nan 0.000 0.435 446 R N -0.594 119.914 120.500 0.014 0.000 2.159 446 R HA -0.092 4.240 4.340 -0.013 0.000 0.237 446 R C 1.382 177.684 176.300 0.004 0.000 1.131 446 R CA 0.917 57.021 56.100 0.006 0.000 0.982 446 R CB -0.301 29.999 30.300 -0.001 0.000 0.868 446 R HN 0.328 nan 8.270 nan 0.000 0.453 447 L N 1.231 122.455 121.223 0.001 0.000 2.728 447 L HA 0.113 4.445 4.340 -0.013 0.000 0.235 447 L C -0.318 176.553 176.870 0.002 0.000 1.197 447 L CA -0.280 54.557 54.840 -0.005 0.000 0.992 447 L CB -0.047 42.000 42.059 -0.020 0.000 1.263 447 L HN 0.171 nan 8.230 nan 0.000 0.484 448 N N 0.614 119.322 118.700 0.013 0.000 2.716 448 N HA -0.197 4.535 4.740 -0.013 0.000 0.250 448 N C 0.443 175.967 175.510 0.023 0.000 1.033 448 N CA 0.942 54.003 53.050 0.017 0.000 0.727 448 N CB -1.042 37.453 38.487 0.013 0.000 0.950 448 N HN 0.439 nan 8.380 nan 0.000 0.541 449 A N 0.095 122.939 122.820 0.041 0.000 2.555 449 A HA 0.191 4.503 4.320 -0.013 0.000 0.233 449 A C 0.823 178.467 177.584 0.101 0.000 1.060 449 A CA 0.492 52.567 52.037 0.064 0.000 0.759 449 A CB 0.530 19.582 19.000 0.087 0.000 0.995 449 A HN 0.313 nan 8.150 nan 0.000 0.506 450 K N 1.008 121.462 120.400 0.090 0.000 2.185 450 K HA 0.375 4.687 4.320 -0.013 0.000 0.240 450 K C 0.924 177.598 176.600 0.124 0.000 0.983 450 K CA -0.864 55.464 56.287 0.068 0.000 0.873 450 K CB 1.341 33.858 32.500 0.028 0.000 1.118 450 K HN 0.524 nan 8.250 nan 0.000 0.441 451 I N 1.738 122.313 120.570 0.009 0.000 2.315 451 I HA -0.322 3.841 4.170 -0.013 0.000 0.251 451 I C 1.930 178.076 176.117 0.048 0.000 1.125 451 I CA 1.935 63.183 61.300 -0.086 0.000 1.392 451 I CB -0.272 37.483 38.000 -0.410 0.000 1.065 451 I HN 0.744 nan 8.210 nan 0.000 0.424 452 S N -0.886 114.851 115.700 0.061 0.000 2.414 452 S HA -0.118 4.344 4.470 -0.013 0.000 0.227 452 S C 1.777 176.446 174.600 0.115 0.000 1.022 452 S CA 0.859 59.120 58.200 0.102 0.000 0.958 452 S CB -0.626 62.613 63.200 0.064 0.000 0.797 452 S HN 0.473 nan 8.310 nan 0.000 0.493 453 D N 1.213 121.660 120.400 0.079 0.000 2.117 453 D HA -0.046 4.586 4.640 -0.013 0.000 0.197 453 D C 1.514 177.785 176.300 -0.048 0.000 0.987 453 D CA 1.063 55.061 54.000 -0.004 0.000 0.829 453 D CB -0.415 40.349 40.800 -0.059 0.000 0.961 453 D HN 0.445 nan 8.370 nan 0.000 0.460 454 F N 0.104 120.041 119.950 -0.020 0.000 2.075 454 F HA -0.200 4.319 4.527 -0.013 0.000 0.297 454 F C 2.485 178.283 175.800 -0.003 0.000 1.113 454 F CA 1.054 59.040 58.000 -0.023 0.000 1.218 454 F CB -0.684 38.290 39.000 -0.044 0.000 0.984 454 F HN -0.035 nan 8.300 nan 0.000 0.472 455 Y N 1.037 121.403 120.300 0.110 0.000 2.293 455 Y HA -0.178 4.364 4.550 -0.013 0.000 0.291 455 Y C 1.947 177.860 175.900 0.021 0.000 1.137 455 Y CA 1.344 59.474 58.100 0.049 0.000 1.202 455 Y CB -0.411 38.062 38.460 0.022 0.000 0.990 455 Y HN -0.035 nan 8.280 nan 0.000 0.537 456 N N -0.410 118.314 118.700 0.041 0.000 2.515 456 N HA -0.031 4.701 4.740 -0.013 0.000 0.185 456 N C -0.011 175.435 175.510 -0.107 0.000 1.109 456 N CA 0.718 53.742 53.050 -0.042 0.000 0.903 456 N CB -0.242 38.258 38.487 0.023 0.000 0.969 456 N HN 0.140 nan 8.380 nan 0.000 0.450 457 T N 1.549 116.032 114.554 -0.117 0.000 2.869 457 T HA 0.307 4.649 4.350 -0.013 0.000 0.295 457 T C 0.867 175.486 174.700 -0.135 0.000 0.987 457 T CA -0.374 61.654 62.100 -0.121 0.000 1.109 457 T CB 1.133 69.920 68.868 -0.136 0.000 0.932 457 T HN -0.026 nan 8.240 nan 0.000 0.518 458 I N 2.896 123.399 120.570 -0.112 0.000 2.533 458 I HA 0.200 4.363 4.170 -0.013 0.000 0.284 458 I C 1.496 177.564 176.117 -0.080 0.000 1.109 458 I CA -0.188 61.048 61.300 -0.106 0.000 1.412 458 I CB 0.372 38.322 38.000 -0.083 0.000 1.396 458 I HN 0.665 nan 8.210 nan 0.000 0.543 459 G N 5.748 114.499 108.800 -0.082 0.000 2.484 459 G HA2 0.285 4.237 3.960 -0.013 0.000 0.235 459 G HA3 0.285 4.237 3.960 -0.013 0.000 0.235 459 G C -0.253 174.642 174.900 -0.008 0.000 1.282 459 G CA -0.445 44.632 45.100 -0.039 0.000 0.857 459 G HN 0.414 nan 8.290 nan 0.000 0.571 460 V N 2.618 122.539 119.914 0.012 0.000 2.383 460 V HA 0.270 4.382 4.120 -0.013 0.000 0.275 460 V C -0.093 176.042 176.094 0.068 0.000 1.036 460 V CA -0.512 61.802 62.300 0.024 0.000 0.889 460 V CB 0.878 32.702 31.823 0.002 0.000 0.985 460 V HN 0.850 nan 8.190 nan 0.000 0.459 461 H N 6.022 125.068 119.070 -0.040 0.000 2.538 461 H HA 0.735 5.283 4.556 -0.013 0.000 0.353 461 H C -2.597 172.710 175.328 -0.035 0.000 1.109 461 H CA -1.823 54.200 56.048 -0.042 0.000 1.192 461 H CB 2.099 31.835 29.762 -0.044 0.000 1.555 461 H HN 0.519 nan 8.280 nan 0.000 0.518 462 P HA 0.334 nan 4.420 nan 0.000 0.304 462 P C -1.323 175.848 177.300 -0.215 0.000 1.366 462 P CA -0.670 62.092 63.100 -0.564 0.000 0.859 462 P CB 1.599 32.913 31.700 -0.644 0.000 0.961 463 T N -2.091 112.391 114.554 -0.120 0.000 2.841 463 T HA 0.378 4.720 4.350 -0.013 0.000 0.296 463 T C 0.780 175.409 174.700 -0.118 0.000 1.166 463 T CA -0.548 61.494 62.100 -0.096 0.000 1.007 463 T CB 1.230 70.063 68.868 -0.058 0.000 1.253 463 T HN -0.029 nan 8.240 nan 0.000 0.511 464 S N 0.193 115.769 115.700 -0.207 0.000 2.387 464 S HA 0.082 4.544 4.470 -0.013 0.000 0.226 464 S C 2.449 176.853 174.600 -0.326 0.000 1.026 464 S CA 0.867 58.781 58.200 -0.475 0.000 0.972 464 S CB -0.805 61.810 63.200 -0.975 0.000 0.814 464 S HN 0.913 nan 8.310 nan 0.000 0.477 465 A N 2.263 125.005 122.820 -0.129 0.000 2.024 465 A HA -0.207 4.106 4.320 -0.013 0.000 0.220 465 A C 1.973 179.581 177.584 0.039 0.000 1.164 465 A CA 1.710 53.754 52.037 0.011 0.000 0.643 465 A CB -0.660 18.365 19.000 0.041 0.000 0.806 465 A HN 0.775 nan 8.150 nan 0.000 0.451 466 E N -0.553 119.653 120.200 0.010 0.000 2.265 466 E HA -0.232 4.110 4.350 -0.013 0.000 0.196 466 E C 1.531 178.162 176.600 0.052 0.000 0.996 466 E CA 1.187 57.606 56.400 0.032 0.000 0.832 466 E CB -0.224 29.497 29.700 0.035 0.000 0.756 466 E HN 0.450 nan 8.360 nan 0.000 0.491 467 E N 1.330 121.568 120.200 0.064 0.000 2.160 467 E HA -0.113 4.229 4.350 -0.013 0.000 0.195 467 E C 1.888 178.575 176.600 0.145 0.000 0.991 467 E CA 0.915 57.388 56.400 0.122 0.000 0.810 467 E CB -0.231 29.603 29.700 0.223 0.000 0.742 467 E HN 0.424 nan 8.360 nan 0.000 0.466 468 L N -1.043 120.270 121.223 0.151 0.000 2.456 468 L HA -0.104 4.228 4.340 -0.013 0.000 0.224 468 L C 1.373 178.359 176.870 0.193 0.000 1.148 468 L CA 0.309 55.235 54.840 0.144 0.000 0.825 468 L CB 0.050 42.216 42.059 0.179 0.000 0.937 468 L HN 0.182 nan 8.230 nan 0.000 0.450 469 C N -1.486 117.907 119.300 0.154 0.000 3.000 469 C HA 0.211 4.663 4.460 -0.013 0.000 0.286 469 C C 1.643 176.633 174.990 0.000 0.000 1.343 469 C CA -0.131 58.950 59.018 0.105 0.000 1.742 469 C CB -0.441 27.318 27.740 0.031 0.000 2.200 469 C HN 0.366 nan 8.230 nan 0.000 0.621 470 S N -0.106 115.662 115.700 0.112 0.000 2.960 470 S HA 0.335 4.797 4.470 -0.013 0.000 0.256 470 S C 0.014 174.827 174.600 0.355 0.000 1.017 470 S CA -0.130 58.158 58.200 0.147 0.000 1.144 470 S CB 0.051 63.293 63.200 0.070 0.000 1.109 470 S HN 0.472 nan 8.310 nan 0.000 0.638 471 M N 1.783 121.600 119.600 0.362 0.000 2.149 471 M HA 0.454 4.926 4.480 -0.013 0.000 0.342 471 M C 0.928 177.337 176.300 0.183 0.000 1.068 471 M CA -0.226 55.236 55.300 0.270 0.000 0.991 471 M CB 1.807 34.529 32.600 0.203 0.000 1.596 471 M HN 0.115 nan 8.290 nan 0.000 0.439 472 R N 1.092 121.619 120.500 0.046 0.000 2.412 472 R HA 0.226 4.558 4.340 -0.013 0.000 0.212 472 R C -0.392 175.962 176.300 0.089 0.000 0.878 472 R CA 0.554 56.480 56.100 -0.290 0.000 1.022 472 R CB 0.942 30.758 30.300 -0.806 0.000 1.265 472 R HN 0.590 nan 8.270 nan 0.000 0.620 473 T N 3.361 117.992 114.554 0.128 0.000 2.792 473 T HA 0.434 4.777 4.350 -0.013 0.000 0.280 473 T C -2.716 171.833 174.700 -0.252 0.000 0.990 473 T CA -1.474 60.629 62.100 0.005 0.000 0.960 473 T CB 2.064 70.921 68.868 -0.018 0.000 0.939 473 T HN 0.029 nan 8.240 nan 0.000 0.439 474 P HA 0.211 nan 4.420 nan 0.000 0.269 474 P C 0.366 177.302 177.300 -0.608 0.000 1.209 474 P CA -0.089 62.336 63.100 -1.126 0.000 0.776 474 P CB 0.570 31.430 31.700 -1.400 0.000 0.876 475 S N 0.808 116.180 115.700 -0.547 0.000 2.446 475 S HA 0.079 4.542 4.470 -0.013 0.000 0.225 475 S C 0.165 174.701 174.600 -0.107 0.000 1.016 475 S CA 0.785 58.859 58.200 -0.210 0.000 0.943 475 S CB -0.553 62.611 63.200 -0.059 0.000 0.786 475 S HN 0.690 nan 8.310 nan 0.000 0.508 476 Y N -2.563 117.445 120.300 -0.486 0.000 2.925 476 Y HA 0.650 5.193 4.550 -0.013 0.000 0.349 476 Y C -1.845 173.626 175.900 -0.715 0.000 1.342 476 Y CA -2.229 55.605 58.100 -0.444 0.000 1.093 476 Y CB 0.449 38.759 38.460 -0.250 0.000 1.571 476 Y HN -0.095 nan 8.280 nan 0.000 0.438 477 Y N -0.696 119.560 120.300 -0.072 0.000 2.588 477 Y HA 0.676 5.218 4.550 -0.013 0.000 0.343 477 Y C -1.540 174.264 175.900 -0.159 0.000 1.065 477 Y CA -1.433 56.593 58.100 -0.123 0.000 1.038 477 Y CB 2.262 40.632 38.460 -0.149 0.000 1.297 477 Y HN 0.588 nan 8.280 nan 0.000 0.467 478 Y N 0.681 121.107 120.300 0.211 0.000 2.350 478 Y HA 0.655 5.197 4.550 -0.013 0.000 0.338 478 Y C -0.797 175.189 175.900 0.144 0.000 0.961 478 Y CA -1.132 57.069 58.100 0.167 0.000 1.100 478 Y CB 1.813 40.359 38.460 0.143 0.000 1.179 478 Y HN 0.203 nan 8.280 nan 0.000 0.454 479 V N 3.548 123.594 119.914 0.219 0.000 2.487 479 V HA 0.273 4.385 4.120 -0.013 0.000 0.298 479 V C 0.052 176.226 176.094 0.133 0.000 1.028 479 V CA -1.695 60.692 62.300 0.146 0.000 0.860 479 V CB 1.481 33.344 31.823 0.066 0.000 0.991 479 V HN 0.701 nan 8.190 nan 0.000 0.427 480 K N 3.774 124.248 120.400 0.123 0.000 3.264 480 K HA -0.244 4.068 4.320 -0.013 0.000 0.267 480 K C 1.072 177.738 176.600 0.110 0.000 0.886 480 K CA 1.462 57.807 56.287 0.098 0.000 0.665 480 K CB -1.338 31.201 32.500 0.065 0.000 1.447 480 K HN 1.685 nan 8.250 nan 0.000 0.464 481 G N -1.026 107.872 108.800 0.163 0.000 2.213 481 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.226 481 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.226 481 G C -0.288 174.773 174.900 0.268 0.000 0.992 481 G CA 0.273 45.481 45.100 0.180 0.000 0.632 481 G HN 0.710 nan 8.290 nan 0.000 0.511 482 E N 0.451 120.789 120.200 0.230 0.000 2.222 482 E HA 0.675 5.017 4.350 -0.013 0.000 0.267 482 E C 0.004 176.622 176.600 0.031 0.000 0.884 482 E CA -1.022 55.472 56.400 0.157 0.000 0.764 482 E CB 1.624 31.367 29.700 0.072 0.000 1.169 482 E HN 0.207 nan 8.360 nan 0.000 0.413 483 K N 3.803 124.111 120.400 -0.153 0.000 2.380 483 K HA 0.202 4.514 4.320 -0.013 0.000 0.267 483 K C -0.260 176.223 176.600 -0.195 0.000 0.990 483 K CA 0.356 56.369 56.287 -0.457 0.000 0.946 483 K CB 0.448 32.675 32.500 -0.455 0.000 0.937 483 K HN 0.729 nan 8.250 nan 0.000 0.491 484 M N 0.270 119.788 119.600 -0.136 0.000 2.853 484 M HA 0.241 4.713 4.480 -0.013 0.000 0.273 484 M C -1.395 174.948 176.300 0.072 0.000 1.128 484 M CA -0.777 54.500 55.300 -0.039 0.000 0.814 484 M CB 1.553 34.142 32.600 -0.019 0.000 1.667 484 M HN 0.266 nan 8.290 nan 0.000 0.519 485 E N 0.564 120.804 120.200 0.065 0.000 2.411 485 E HA 0.372 4.714 4.350 -0.013 0.000 0.204 485 E C 0.197 176.874 176.600 0.128 0.000 1.059 485 E CA 0.144 56.625 56.400 0.135 0.000 1.112 485 E CB 0.032 29.769 29.700 0.062 0.000 1.168 485 E HN 0.632 nan 8.360 nan 0.000 0.445 486 K N 0.000 120.438 120.400 0.064 0.000 2.780 486 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 486 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 486 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543