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 3if9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE SAHREXEERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDACYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPAIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.447 32.600 -0.255 0.000 1.302 2 K N 2.469 122.965 120.400 0.160 0.000 2.118 2 K HA 0.386 4.706 4.320 -0.000 0.000 0.240 2 K C 0.569 177.167 176.600 -0.003 0.000 1.035 2 K CA -0.455 55.807 56.287 -0.042 0.000 0.899 2 K CB 0.783 33.067 32.500 -0.360 0.000 1.085 2 K HN 0.695 nan 8.250 nan 0.000 0.498 3 R N -0.040 120.478 120.500 0.030 0.000 2.161 3 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 3 R C 0.808 177.302 176.300 0.323 0.000 1.055 3 R CA 0.782 57.001 56.100 0.198 0.000 0.996 3 R CB 0.091 30.543 30.300 0.253 0.000 0.901 3 R HN 0.495 nan 8.270 nan 0.000 0.456 4 H N -1.007 118.059 119.070 -0.006 0.000 2.894 4 H HA 0.271 4.827 4.556 -0.000 0.000 0.367 4 H C -1.642 173.550 175.328 -0.226 0.000 1.144 4 H CA -0.673 55.405 56.048 0.051 0.000 1.180 4 H CB 1.434 31.231 29.762 0.058 0.000 1.758 4 H HN -0.149 nan 8.280 nan 0.000 0.541 5 Y N 1.714 121.804 120.300 -0.351 0.000 2.545 5 Y HA 0.147 4.697 4.550 -0.000 0.000 0.348 5 Y C 1.425 177.093 175.900 -0.386 0.000 1.002 5 Y CA -0.691 57.300 58.100 -0.182 0.000 1.039 5 Y CB 1.943 40.412 38.460 0.015 0.000 1.271 5 Y HN 0.641 nan 8.280 nan 0.000 0.467 6 E N 1.369 121.633 120.200 0.106 0.000 2.107 6 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 6 E C -0.192 176.513 176.600 0.175 0.000 0.982 6 E CA 0.950 57.441 56.400 0.151 0.000 0.809 6 E CB 0.238 30.057 29.700 0.199 0.000 0.756 6 E HN 0.494 nan 8.360 nan 0.000 0.459 7 A N 0.597 123.514 122.820 0.161 0.000 2.455 7 A HA 0.527 4.847 4.320 -0.000 0.000 0.300 7 A C -1.122 176.511 177.584 0.081 0.000 1.040 7 A CA -0.568 51.547 52.037 0.129 0.000 0.697 7 A CB 1.868 20.919 19.000 0.085 0.000 1.265 7 A HN -0.017 nan 8.150 nan 0.000 0.407 8 V N 2.663 122.614 119.914 0.061 0.000 2.448 8 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 8 V C -0.466 175.637 176.094 0.015 0.000 1.025 8 V CA -0.459 61.879 62.300 0.064 0.000 0.859 8 V CB 1.760 33.633 31.823 0.083 0.000 0.988 8 V HN 0.699 nan 8.190 nan 0.000 0.431 9 V N 6.743 126.678 119.914 0.035 0.000 2.398 9 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 9 V C -0.088 176.025 176.094 0.031 0.000 1.026 9 V CA -0.406 61.889 62.300 -0.009 0.000 0.868 9 V CB 1.645 33.451 31.823 -0.029 0.000 0.982 9 V HN 0.669 nan 8.190 nan 0.000 0.443 10 I N 4.844 125.373 120.570 -0.068 0.000 2.307 10 I HA 0.718 4.888 4.170 -0.000 0.000 0.287 10 I C 0.678 176.781 176.117 -0.022 0.000 1.054 10 I CA 0.019 61.272 61.300 -0.078 0.000 1.218 10 I CB 1.001 38.789 38.000 -0.354 0.000 1.398 10 I HN 0.863 nan 8.210 nan 0.000 0.475 11 G N 3.480 112.306 108.800 0.043 0.000 2.931 11 G HA2 0.130 4.090 3.960 -0.000 0.000 0.675 11 G HA3 0.130 4.090 3.960 -0.000 0.000 0.675 11 G C -0.211 174.703 174.900 0.022 0.000 1.339 11 G CA -0.536 44.597 45.100 0.054 0.000 0.866 11 G HN 0.856 nan 8.290 nan 0.000 0.616 12 G N 0.555 109.361 108.800 0.009 0.000 4.433 12 G HA2 0.693 4.653 3.960 -0.000 0.000 0.304 12 G HA3 0.693 4.653 3.960 -0.000 0.000 0.304 12 G C 0.830 175.722 174.900 -0.013 0.000 1.254 12 G CA 0.942 46.028 45.100 -0.023 0.000 0.999 12 G HN 1.270 nan 8.290 nan 0.000 0.576 13 G N -0.169 108.643 108.800 0.020 0.000 2.516 13 G HA2 0.298 4.258 3.960 -0.000 0.000 0.276 13 G HA3 0.298 4.258 3.960 -0.000 0.000 0.276 13 G C 1.149 176.045 174.900 -0.007 0.000 1.390 13 G CA -0.598 44.520 45.100 0.030 0.000 1.050 13 G HN 0.204 nan 8.290 nan 0.000 0.519 14 I N -0.443 120.126 120.570 -0.002 0.000 2.264 14 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 14 I C 2.321 178.397 176.117 -0.067 0.000 1.111 14 I CA 0.919 62.214 61.300 -0.009 0.000 1.382 14 I CB 0.005 38.022 38.000 0.028 0.000 1.060 14 I HN 0.253 nan 8.210 nan 0.000 0.418 15 I N 0.872 121.391 120.570 -0.086 0.000 2.142 15 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 15 I C 2.744 178.808 176.117 -0.088 0.000 1.078 15 I CA 1.825 63.055 61.300 -0.116 0.000 1.343 15 I CB -2.335 35.593 38.000 -0.119 0.000 1.046 15 I HN 0.287 nan 8.210 nan 0.000 0.405 16 G N 0.475 109.244 108.800 -0.050 0.000 2.442 16 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 16 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 16 G C 1.804 176.651 174.900 -0.088 0.000 1.141 16 G CA 1.078 46.150 45.100 -0.047 0.000 0.763 16 G HN 0.423 nan 8.290 nan 0.000 0.554 17 S N 1.224 116.858 115.700 -0.111 0.000 2.356 17 S HA -0.009 4.461 4.470 -0.000 0.000 0.223 17 S C 2.807 177.231 174.600 -0.293 0.000 1.032 17 S CA 1.206 59.324 58.200 -0.137 0.000 1.005 17 S CB -0.470 62.681 63.200 -0.081 0.000 0.867 17 S HN 0.601 nan 8.310 nan 0.000 0.449 18 A N 1.817 124.330 122.820 -0.512 0.000 1.865 18 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 18 A C 2.107 179.548 177.584 -0.239 0.000 1.191 18 A CA 1.491 52.991 52.037 -0.895 0.000 0.623 18 A CB -0.937 17.666 19.000 -0.663 0.000 0.826 18 A HN 0.452 nan 8.150 nan 0.000 0.444 19 I N -0.102 120.419 120.570 -0.081 0.000 2.145 19 I HA -0.369 3.801 4.170 -0.000 0.000 0.244 19 I C 2.955 179.080 176.117 0.013 0.000 1.075 19 I CA 1.370 62.688 61.300 0.029 0.000 1.332 19 I CB -0.342 37.658 38.000 -0.000 0.000 1.033 19 I HN 0.384 nan 8.210 nan 0.000 0.410 20 A N -0.210 122.581 122.820 -0.047 0.000 1.902 20 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 20 A C 2.284 179.843 177.584 -0.041 0.000 1.181 20 A CA 1.600 53.607 52.037 -0.051 0.000 0.623 20 A CB -0.997 17.958 19.000 -0.074 0.000 0.818 20 A HN 0.546 nan 8.150 nan 0.000 0.443 21 Y N -0.745 119.435 120.300 -0.200 0.000 2.114 21 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 21 Y C 2.165 177.914 175.900 -0.253 0.000 1.143 21 Y CA 1.973 59.929 58.100 -0.239 0.000 1.135 21 Y CB -0.621 37.672 38.460 -0.279 0.000 0.980 21 Y HN 0.384 nan 8.280 nan 0.000 0.499 22 Y N -0.100 120.147 120.300 -0.089 0.000 2.181 22 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 22 Y C 2.434 178.235 175.900 -0.166 0.000 1.146 22 Y CA 1.622 59.628 58.100 -0.157 0.000 1.164 22 Y CB -0.568 37.875 38.460 -0.028 0.000 0.982 22 Y HN 0.116 nan 8.280 nan 0.000 0.515 23 L N -0.667 120.561 121.223 0.007 0.000 2.012 23 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 23 L C 2.731 179.557 176.870 -0.073 0.000 1.073 23 L CA 1.260 56.083 54.840 -0.028 0.000 0.748 23 L CB -0.922 41.125 42.059 -0.020 0.000 0.891 23 L HN 0.247 nan 8.230 nan 0.000 0.431 24 A N -0.072 122.676 122.820 -0.120 0.000 1.902 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 24 A C 2.358 179.837 177.584 -0.175 0.000 1.181 24 A CA 1.937 53.898 52.037 -0.126 0.000 0.623 24 A CB -0.476 18.451 19.000 -0.121 0.000 0.818 24 A HN 0.313 nan 8.150 nan 0.000 0.443 25 K N -0.176 120.032 120.400 -0.319 0.000 2.160 25 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 25 K C 1.156 177.676 176.600 -0.134 0.000 1.047 25 K CA 1.524 57.627 56.287 -0.306 0.000 0.930 25 K CB -0.028 32.168 32.500 -0.507 0.000 0.720 25 K HN 0.427 nan 8.250 nan 0.000 0.450 26 E N 0.432 120.579 120.200 -0.088 0.000 2.494 26 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 26 E C -0.024 176.561 176.600 -0.024 0.000 1.074 26 E CA 0.048 56.426 56.400 -0.035 0.000 0.867 26 E CB 0.115 29.806 29.700 -0.015 0.000 0.924 26 E HN 0.309 nan 8.360 nan 0.000 0.502 27 N N 1.257 119.936 118.700 -0.034 0.000 2.800 27 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 27 N C -0.596 174.921 175.510 0.012 0.000 1.078 27 N CA 0.709 53.753 53.050 -0.011 0.000 0.804 27 N CB -0.525 37.961 38.487 -0.002 0.000 1.135 27 N HN 0.157 nan 8.380 nan 0.000 0.565 28 K N 1.561 121.967 120.400 0.010 0.000 2.349 28 K HA 0.137 4.457 4.320 -0.000 0.000 0.288 28 K C 0.082 176.718 176.600 0.060 0.000 1.058 28 K CA -0.345 55.966 56.287 0.040 0.000 0.953 28 K CB 0.268 32.784 32.500 0.026 0.000 0.997 28 K HN 0.095 nan 8.250 nan 0.000 0.477 29 N N 2.426 121.189 118.700 0.104 0.000 2.412 29 N HA 0.012 4.752 4.740 -0.000 0.000 0.279 29 N C -0.652 174.991 175.510 0.223 0.000 1.287 29 N CA 0.573 53.719 53.050 0.159 0.000 0.948 29 N CB 0.307 38.900 38.487 0.177 0.000 1.255 29 N HN 0.283 nan 8.380 nan 0.000 0.485 30 T N 0.836 115.474 114.554 0.141 0.000 2.829 30 T HA 0.731 5.081 4.350 -0.000 0.000 0.280 30 T C -0.203 174.404 174.700 -0.155 0.000 0.999 30 T CA -0.670 61.446 62.100 0.027 0.000 0.983 30 T CB 1.677 70.534 68.868 -0.018 0.000 0.968 30 T HN 0.425 nan 8.240 nan 0.000 0.446 31 A N 2.977 125.575 122.820 -0.370 0.000 2.355 31 A HA 0.904 5.224 4.320 -0.000 0.000 0.324 31 A C -1.180 176.215 177.584 -0.314 0.000 1.117 31 A CA -0.747 50.938 52.037 -0.587 0.000 0.785 31 A CB 1.097 19.366 19.000 -1.218 0.000 1.254 31 A HN 0.835 nan 8.150 nan 0.000 0.453 32 L N 1.453 122.438 121.223 -0.397 0.000 2.385 32 L HA 0.806 5.146 4.340 -0.000 0.000 0.273 32 L C -1.920 174.748 176.870 -0.336 0.000 0.990 32 L CA -0.550 54.158 54.840 -0.221 0.000 0.821 32 L CB 1.425 43.380 42.059 -0.175 0.000 1.279 32 L HN 0.659 nan 8.230 nan 0.000 0.412 33 F N 2.875 122.824 119.950 -0.002 0.000 2.482 33 F HA 0.566 5.093 4.527 -0.000 0.000 0.331 33 F C -0.152 175.644 175.800 -0.007 0.000 1.115 33 F CA -0.636 57.386 58.000 0.036 0.000 0.955 33 F CB 1.858 40.867 39.000 0.016 0.000 1.136 33 F HN 0.348 nan 8.300 nan 0.000 0.452 34 E N 0.924 121.199 120.200 0.126 0.000 2.246 34 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 34 E C -0.047 176.559 176.600 0.010 0.000 0.880 34 E CA -0.410 56.008 56.400 0.030 0.000 0.762 34 E CB 1.851 31.521 29.700 -0.050 0.000 1.180 34 E HN 0.416 nan 8.360 nan 0.000 0.416 35 S N 2.315 118.012 115.700 -0.005 0.000 2.365 35 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 35 S C 1.002 175.578 174.600 -0.040 0.000 1.039 35 S CA 1.646 59.831 58.200 -0.025 0.000 1.033 35 S CB -0.192 62.950 63.200 -0.095 0.000 0.887 35 S HN 0.672 nan 8.310 nan 0.000 0.447 36 G N 0.128 108.875 108.800 -0.088 0.000 3.434 36 G HA2 0.456 4.416 3.960 -0.000 0.000 0.197 36 G HA3 0.456 4.416 3.960 -0.000 0.000 0.197 36 G C -0.167 174.605 174.900 -0.214 0.000 1.559 36 G CA 0.286 45.337 45.100 -0.082 0.000 0.852 36 G HN 0.478 nan 8.290 nan 0.000 0.682 37 T N -1.094 113.382 114.554 -0.130 0.000 2.918 37 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 37 T C 0.281 174.938 174.700 -0.072 0.000 1.026 37 T CA -0.744 61.276 62.100 -0.132 0.000 1.031 37 T CB 1.568 70.418 68.868 -0.031 0.000 1.046 37 T HN 0.177 nan 8.240 nan 0.000 0.479 38 M N 2.156 121.707 119.600 -0.081 0.000 2.290 38 M HA 0.204 4.684 4.480 -0.000 0.000 0.356 38 M C 1.693 177.986 176.300 -0.012 0.000 1.448 38 M CA 1.189 56.446 55.300 -0.071 0.000 0.993 38 M CB -1.041 31.488 32.600 -0.118 0.000 1.934 38 M HN 1.353 nan 8.290 nan 0.000 0.461 39 G N 2.848 111.646 108.800 -0.003 0.000 2.166 39 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 39 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 39 G C 0.860 175.840 174.900 0.133 0.000 0.986 39 G CA 0.546 45.685 45.100 0.064 0.000 0.683 39 G HN 1.094 nan 8.290 nan 0.000 0.527 40 G N -1.105 107.743 108.800 0.079 0.000 2.776 40 G HA2 0.297 4.257 3.960 -0.000 0.000 0.209 40 G HA3 0.297 4.257 3.960 -0.000 0.000 0.209 40 G C 1.359 176.292 174.900 0.054 0.000 1.145 40 G CA 1.164 46.291 45.100 0.044 0.000 0.791 40 G HN 0.487 nan 8.290 nan 0.000 0.530 41 R N -0.914 119.647 120.500 0.102 0.000 2.618 41 R HA 0.299 4.639 4.340 -0.000 0.000 0.108 41 R C 2.196 178.609 176.300 0.189 0.000 1.220 41 R CA 0.203 56.414 56.100 0.186 0.000 1.020 41 R CB -1.147 29.332 30.300 0.300 0.000 0.950 41 R HN 0.017 nan 8.270 nan 0.000 0.397 42 T N 1.906 116.604 114.554 0.240 0.000 2.699 42 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 42 T C 1.743 176.516 174.700 0.122 0.000 1.036 42 T CA 2.343 64.543 62.100 0.167 0.000 1.147 42 T CB -0.422 68.527 68.868 0.136 0.000 0.862 42 T HN 0.430 nan 8.240 nan 0.000 0.446 43 T N 1.834 116.455 114.554 0.111 0.000 2.685 43 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 43 T C 2.333 177.074 174.700 0.069 0.000 1.034 43 T CA 1.593 63.742 62.100 0.081 0.000 1.149 43 T CB -0.487 68.422 68.868 0.069 0.000 0.860 43 T HN 0.339 nan 8.240 nan 0.000 0.449 44 S N 0.640 116.374 115.700 0.056 0.000 2.423 44 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 44 S C 2.229 176.765 174.600 -0.107 0.000 1.014 44 S CA 0.778 58.950 58.200 -0.048 0.000 0.965 44 S CB -0.228 62.908 63.200 -0.106 0.000 0.785 44 S HN 0.595 nan 8.310 nan 0.000 0.495 45 A N 0.555 123.405 122.820 0.050 0.000 2.218 45 A HA 0.631 4.951 4.320 -0.000 0.000 0.209 45 A C 0.938 178.728 177.584 0.344 0.000 1.168 45 A CA 0.225 52.409 52.037 0.245 0.000 0.804 45 A CB -0.208 19.004 19.000 0.353 0.000 0.834 45 A HN 0.427 nan 8.150 nan 0.000 0.482 46 A N -0.735 122.183 122.820 0.164 0.000 2.340 46 A HA 0.609 4.929 4.320 -0.000 0.000 0.268 46 A C 1.404 179.063 177.584 0.125 0.000 1.100 46 A CA 0.204 52.320 52.037 0.130 0.000 0.803 46 A CB 0.388 19.425 19.000 0.062 0.000 1.043 46 A HN 0.941 nan 8.150 nan 0.000 0.488 47 A N 1.368 124.237 122.820 0.081 0.000 1.929 47 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 47 A C 1.823 179.375 177.584 -0.053 0.000 1.176 47 A CA 1.597 53.649 52.037 0.025 0.000 0.628 47 A CB -0.815 18.096 19.000 -0.148 0.000 0.816 47 A HN 2.648 nan 8.150 nan 0.000 0.444 48 G N -1.930 106.831 108.800 -0.065 0.000 2.131 48 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 48 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 48 G C 0.140 175.001 174.900 -0.066 0.000 0.990 48 G CA 0.188 45.260 45.100 -0.047 0.000 0.671 48 G HN 0.407 nan 8.290 nan 0.000 0.521 49 M N 0.392 119.923 119.600 -0.115 0.000 2.239 49 M HA 0.326 4.806 4.480 -0.000 0.000 0.348 49 M C 1.044 177.259 176.300 -0.143 0.000 1.239 49 M CA 0.512 55.751 55.300 -0.102 0.000 1.114 49 M CB 0.489 32.999 32.600 -0.150 0.000 1.641 49 M HN 0.051 nan 8.290 nan 0.000 0.453 50 L N 3.214 124.338 121.223 -0.165 0.000 2.783 50 L HA 0.217 4.557 4.340 -0.000 0.000 0.235 50 L C 0.187 176.968 176.870 -0.149 0.000 1.260 50 L CA -0.437 54.279 54.840 -0.206 0.000 1.184 50 L CB -0.638 41.233 42.059 -0.312 0.000 1.472 50 L HN 0.718 nan 8.230 nan 0.000 0.426 51 S N -0.906 114.713 115.700 -0.136 0.000 2.415 51 S HA 0.510 4.980 4.470 -0.000 0.000 0.313 51 S C 0.848 175.379 174.600 -0.114 0.000 1.067 51 S CA -0.257 57.871 58.200 -0.121 0.000 1.099 51 S CB 1.871 64.962 63.200 -0.181 0.000 0.991 51 S HN 0.432 nan 8.310 nan 0.000 0.491 52 A N 2.330 125.089 122.820 -0.101 0.000 1.943 52 A HA 0.131 4.451 4.320 -0.000 0.000 0.213 52 A C 1.094 178.631 177.584 -0.077 0.000 1.181 52 A CA 0.203 52.128 52.037 -0.187 0.000 0.653 52 A CB -0.591 18.186 19.000 -0.371 0.000 0.833 52 A HN 0.944 nan 8.150 nan 0.000 0.451 53 H N 0.926 120.007 119.070 0.018 0.000 3.392 53 H HA 0.187 4.743 4.556 -0.000 0.000 0.253 53 H C -0.467 174.854 175.328 -0.012 0.000 1.682 53 H CA 0.285 56.386 56.048 0.088 0.000 1.535 53 H CB -0.260 29.530 29.762 0.046 0.000 1.823 53 H HN 0.296 nan 8.280 nan 0.000 0.576 54 R N 2.680 123.228 120.500 0.079 0.000 2.651 54 R HA 0.154 4.494 4.340 -0.000 0.000 0.282 54 R C -0.055 176.293 176.300 0.080 0.000 1.565 54 R CA -0.253 55.868 56.100 0.035 0.000 1.661 54 R CB 1.109 31.408 30.300 -0.001 0.000 1.189 54 R HN 0.596 nan 8.270 nan 0.000 0.621 58 E N 2.705 122.907 120.200 0.002 0.000 2.384 58 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 58 E C -0.538 176.032 176.600 -0.051 0.000 1.012 58 E CA -0.067 56.318 56.400 -0.025 0.000 0.901 58 E CB 0.570 30.275 29.700 0.008 0.000 0.967 58 E HN 0.038 nan 8.360 nan 0.000 0.435 59 R N 4.401 124.814 120.500 -0.145 0.000 2.608 59 R HA 0.090 4.430 4.340 -0.000 0.000 0.277 59 R C -0.625 175.695 176.300 0.033 0.000 1.341 59 R CA -0.334 55.621 56.100 -0.241 0.000 1.199 59 R CB -0.125 29.868 30.300 -0.511 0.000 1.156 59 R HN 0.504 nan 8.270 nan 0.000 0.558 60 D N 1.168 121.672 120.400 0.173 0.000 2.570 60 D HA 0.247 4.887 4.640 -0.000 0.000 0.266 60 D C 1.084 177.568 176.300 0.306 0.000 1.182 60 D CA -0.631 53.491 54.000 0.203 0.000 1.088 60 D CB -0.200 40.698 40.800 0.164 0.000 1.186 60 D HN 0.069 nan 8.370 nan 0.000 0.618 61 A N -0.750 122.228 122.820 0.263 0.000 1.902 61 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 61 A C 1.972 179.809 177.584 0.421 0.000 1.181 61 A CA 1.276 53.510 52.037 0.328 0.000 0.623 61 A CB -1.164 17.937 19.000 0.168 0.000 0.818 61 A HN 0.448 nan 8.150 nan 0.000 0.443 62 F N -0.287 119.774 119.950 0.185 0.000 2.091 62 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 62 F C 1.943 177.926 175.800 0.305 0.000 1.103 62 F CA 1.275 59.454 58.000 0.298 0.000 1.228 62 F CB -0.973 38.175 39.000 0.248 0.000 0.984 62 F HN 0.337 nan 8.300 nan 0.000 0.477 63 F N 1.327 121.376 119.950 0.164 0.000 2.095 63 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 63 F C 2.269 178.096 175.800 0.045 0.000 1.104 63 F CA 2.189 60.191 58.000 0.002 0.000 1.232 63 F CB -0.712 38.299 39.000 0.018 0.000 0.987 63 F HN -0.072 nan 8.300 nan 0.000 0.475 64 D N 0.060 120.573 120.400 0.188 0.000 2.104 64 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 64 D C 2.157 178.495 176.300 0.065 0.000 0.994 64 D CA 1.560 55.674 54.000 0.191 0.000 0.830 64 D CB -0.952 40.183 40.800 0.559 0.000 0.959 64 D HN 0.340 nan 8.370 nan 0.000 0.452 65 F N 1.759 121.558 119.950 -0.252 0.000 2.126 65 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 65 F C 2.265 177.837 175.800 -0.380 0.000 1.096 65 F CA 1.440 59.028 58.000 -0.687 0.000 1.255 65 F CB -0.420 38.295 39.000 -0.475 0.000 0.997 65 F HN -0.060 nan 8.300 nan 0.000 0.479 66 A N -0.019 122.615 122.820 -0.311 0.000 1.902 66 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 66 A C 2.198 179.524 177.584 -0.431 0.000 1.181 66 A CA 1.789 53.572 52.037 -0.424 0.000 0.623 66 A CB -0.621 18.108 19.000 -0.452 0.000 0.818 66 A HN 0.362 nan 8.150 nan 0.000 0.443 67 M N -1.003 118.307 119.600 -0.483 0.000 2.175 67 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 67 M C 2.037 178.215 176.300 -0.204 0.000 1.063 67 M CA 2.014 57.079 55.300 -0.392 0.000 1.119 67 M CB -1.570 30.736 32.600 -0.489 0.000 1.377 67 M HN 0.780 nan 8.290 nan 0.000 0.415 68 H N -0.251 118.653 119.070 -0.276 0.000 2.321 68 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 68 H C 2.265 177.428 175.328 -0.274 0.000 1.087 68 H CA 2.326 58.252 56.048 -0.205 0.000 1.319 68 H CB -0.155 29.478 29.762 -0.216 0.000 1.379 68 H HN 0.238 nan 8.280 nan 0.000 0.501 69 S N -0.677 114.618 115.700 -0.675 0.000 2.382 69 S HA -0.224 4.246 4.470 -0.000 0.000 0.228 69 S C 2.171 176.621 174.600 -0.250 0.000 1.027 69 S CA 1.493 59.336 58.200 -0.595 0.000 0.991 69 S CB -0.350 62.510 63.200 -0.567 0.000 0.823 69 S HN 0.702 nan 8.310 nan 0.000 0.469 70 Q N 0.163 119.852 119.800 -0.185 0.000 2.124 70 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 70 Q C 2.301 178.280 176.000 -0.035 0.000 0.977 70 Q CA 1.243 57.009 55.803 -0.061 0.000 0.850 70 Q CB -0.053 28.613 28.738 -0.120 0.000 0.901 70 Q HN 0.465 nan 8.270 nan 0.000 0.429 71 R N -0.196 120.250 120.500 -0.091 0.000 2.096 71 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 71 R C 2.352 178.617 176.300 -0.060 0.000 1.127 71 R CA 1.231 57.301 56.100 -0.050 0.000 0.968 71 R CB -0.199 30.092 30.300 -0.015 0.000 0.861 71 R HN 0.317 nan 8.270 nan 0.000 0.440 72 L N -0.764 120.361 121.223 -0.163 0.000 2.191 72 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 72 L C 1.631 178.428 176.870 -0.121 0.000 1.103 72 L CA 1.112 55.849 54.840 -0.172 0.000 0.769 72 L CB -0.327 41.537 42.059 -0.324 0.000 0.908 72 L HN 0.238 nan 8.230 nan 0.000 0.438 73 Y N 0.029 120.268 120.300 -0.101 0.000 2.680 73 Y HA -0.233 4.317 4.550 -0.000 0.000 0.303 73 Y C 2.395 178.253 175.900 -0.070 0.000 1.166 73 Y CA 0.635 58.686 58.100 -0.081 0.000 1.344 73 Y CB -0.098 38.307 38.460 -0.092 0.000 1.002 73 Y HN 0.085 nan 8.280 nan 0.000 0.537 74 K N 0.466 120.901 120.400 0.059 0.000 2.002 74 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 74 K C 2.028 178.636 176.600 0.014 0.000 1.048 74 K CA 1.828 58.132 56.287 0.029 0.000 0.930 74 K CB -0.777 31.731 32.500 0.014 0.000 0.714 74 K HN 0.192 nan 8.250 nan 0.000 0.438 75 G N -0.001 108.803 108.800 0.007 0.000 3.233 75 G HA2 0.047 4.007 3.960 -0.000 0.000 0.234 75 G HA3 0.047 4.007 3.960 -0.000 0.000 0.234 75 G C 1.170 176.058 174.900 -0.019 0.000 1.137 75 G CA -0.272 44.827 45.100 -0.001 0.000 0.763 75 G HN 0.220 nan 8.290 nan 0.000 0.549 76 L N 0.857 122.059 121.223 -0.036 0.000 1.989 76 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 76 L C 2.880 179.674 176.870 -0.127 0.000 1.071 76 L CA 2.048 56.821 54.840 -0.111 0.000 0.749 76 L CB -0.689 41.261 42.059 -0.182 0.000 0.890 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 G N -0.854 107.907 108.800 -0.066 0.000 2.476 77 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 77 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 77 G C 1.456 176.336 174.900 -0.032 0.000 1.164 77 G CA 0.992 46.057 45.100 -0.058 0.000 0.768 77 G HN 0.498 nan 8.290 nan 0.000 0.560 78 E N 0.070 120.254 120.200 -0.026 0.000 2.072 78 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 78 E C 2.296 178.914 176.600 0.029 0.000 0.985 78 E CA 1.012 57.418 56.400 0.010 0.000 0.801 78 E CB -0.158 29.538 29.700 -0.005 0.000 0.750 78 E HN 0.641 nan 8.360 nan 0.000 0.452 79 E N 0.335 120.526 120.200 -0.014 0.000 2.038 79 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 79 E C 2.215 178.778 176.600 -0.063 0.000 1.000 79 E CA 1.184 57.573 56.400 -0.019 0.000 0.803 79 E CB -0.029 29.660 29.700 -0.018 0.000 0.750 79 E HN 0.294 nan 8.360 nan 0.000 0.448 80 L N -0.260 120.867 121.223 -0.160 0.000 2.156 80 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 80 L C 2.492 179.290 176.870 -0.120 0.000 1.095 80 L CA 0.773 55.463 54.840 -0.250 0.000 0.770 80 L CB -0.498 41.298 42.059 -0.438 0.000 0.914 80 L HN 0.256 nan 8.230 nan 0.000 0.439 81 Y N 1.200 121.414 120.300 -0.144 0.000 2.165 81 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 81 Y C 2.545 178.401 175.900 -0.073 0.000 1.155 81 Y CA 1.274 59.313 58.100 -0.101 0.000 1.164 81 Y CB -0.245 38.163 38.460 -0.086 0.000 0.978 81 Y HN 0.114 nan 8.280 nan 0.000 0.513 82 A N -0.030 122.782 122.820 -0.013 0.000 1.917 82 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 82 A C 2.242 179.753 177.584 -0.122 0.000 1.182 82 A CA 2.137 54.141 52.037 -0.054 0.000 0.633 82 A CB -1.056 17.951 19.000 0.012 0.000 0.819 82 A HN 0.553 nan 8.150 nan 0.000 0.448 83 L N -0.557 120.603 121.223 -0.105 0.000 2.249 83 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 83 L C 2.624 179.416 176.870 -0.130 0.000 1.090 83 L CA 1.275 56.066 54.840 -0.083 0.000 0.802 83 L CB 0.016 42.070 42.059 -0.007 0.000 0.947 83 L HN 0.584 nan 8.230 nan 0.000 0.453 84 S N -1.911 113.672 115.700 -0.194 0.000 2.524 84 S HA 0.208 4.678 4.470 -0.000 0.000 0.222 84 S C 1.566 176.013 174.600 -0.256 0.000 1.040 84 S CA 0.435 58.522 58.200 -0.189 0.000 0.915 84 S CB 0.870 63.973 63.200 -0.162 0.000 0.831 84 S HN 0.374 nan 8.310 nan 0.000 0.492 85 G N 0.843 109.352 108.800 -0.485 0.000 2.155 85 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 85 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 85 G C -0.014 174.695 174.900 -0.319 0.000 0.983 85 G CA 0.290 45.013 45.100 -0.629 0.000 0.676 85 G HN 0.840 nan 8.290 nan 0.000 0.528 86 V N 0.919 120.743 119.914 -0.150 0.000 2.417 86 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 86 V C -0.115 176.109 176.094 0.216 0.000 1.024 86 V CA -0.887 61.450 62.300 0.063 0.000 0.861 86 V CB 1.847 33.685 31.823 0.025 0.000 0.985 86 V HN 0.311 nan 8.190 nan 0.000 0.436 87 D N 3.608 124.107 120.400 0.165 0.000 2.264 87 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 87 D C 1.001 177.295 176.300 -0.010 0.000 1.113 87 D CA -0.423 53.600 54.000 0.039 0.000 0.871 87 D CB 1.485 42.227 40.800 -0.095 0.000 1.167 87 D HN 0.574 nan 8.370 nan 0.000 0.447 88 I N 0.227 120.798 120.570 0.002 0.000 3.564 88 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 88 I C 0.260 176.400 176.117 0.038 0.000 1.289 88 I CA -0.302 61.025 61.300 0.045 0.000 1.325 88 I CB -0.131 37.883 38.000 0.022 0.000 1.039 88 I HN 0.288 nan 8.210 nan 0.000 0.474 89 R N 1.971 122.454 120.500 -0.028 0.000 3.209 89 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 89 R C -0.099 176.202 176.300 0.003 0.000 0.958 89 R CA 0.457 56.541 56.100 -0.027 0.000 0.651 89 R CB -1.893 28.398 30.300 -0.015 0.000 1.142 89 R HN 0.697 nan 8.270 nan 0.000 0.441 90 Q N 1.038 120.813 119.800 -0.041 0.000 2.327 90 Q HA 0.175 4.515 4.340 -0.000 0.000 0.254 90 Q C -0.576 175.369 176.000 -0.092 0.000 0.952 90 Q CA -0.113 55.648 55.803 -0.069 0.000 0.884 90 Q CB 0.734 29.424 28.738 -0.080 0.000 1.224 90 Q HN 0.435 nan 8.270 nan 0.000 0.422 91 H N 3.489 122.377 119.070 -0.304 0.000 2.906 91 H HA 0.293 4.849 4.556 -0.000 0.000 0.324 91 H C -0.452 174.649 175.328 -0.379 0.000 0.973 91 H CA -0.663 55.155 56.048 -0.384 0.000 1.321 91 H CB 0.793 30.161 29.762 -0.657 0.000 1.535 91 H HN 0.678 nan 8.280 nan 0.000 0.518 92 N N 3.136 121.723 118.700 -0.189 0.000 2.322 92 N HA 0.001 4.741 4.740 -0.000 0.000 0.194 92 N C 1.857 177.352 175.510 -0.024 0.000 1.126 92 N CA 0.641 53.627 53.050 -0.107 0.000 0.845 92 N CB 0.687 39.103 38.487 -0.119 0.000 0.976 92 N HN 0.901 nan 8.380 nan 0.000 0.475 93 G N 0.708 109.588 108.800 0.133 0.000 2.513 93 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 93 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 93 G C 0.813 175.763 174.900 0.083 0.000 1.160 93 G CA 1.024 46.216 45.100 0.154 0.000 0.767 93 G HN 0.594 nan 8.290 nan 0.000 0.571 94 G N -1.528 107.291 108.800 0.031 0.000 2.631 94 G HA2 0.104 4.064 3.960 -0.000 0.000 0.504 94 G HA3 0.104 4.064 3.960 -0.000 0.000 0.504 94 G C -0.549 174.334 174.900 -0.028 0.000 1.306 94 G CA -0.012 45.061 45.100 -0.045 0.000 0.897 94 G HN 0.880 nan 8.290 nan 0.000 0.520 95 M N -0.281 119.256 119.600 -0.105 0.000 2.393 95 M HA 0.768 5.248 4.480 -0.000 0.000 0.299 95 M C -1.438 174.855 176.300 -0.012 0.000 1.103 95 M CA -0.849 54.428 55.300 -0.039 0.000 0.910 95 M CB 1.553 34.126 32.600 -0.045 0.000 1.659 95 M HN 0.486 nan 8.290 nan 0.000 0.445 96 F N 3.563 123.592 119.950 0.132 0.000 2.411 96 F HA 0.412 4.939 4.527 -0.000 0.000 0.352 96 F C 0.000 175.870 175.800 0.116 0.000 1.123 96 F CA -0.833 57.211 58.000 0.073 0.000 1.044 96 F CB 1.430 40.420 39.000 -0.017 0.000 1.135 96 F HN 0.432 nan 8.300 nan 0.000 0.461 97 K N 5.962 126.559 120.400 0.327 0.000 2.257 97 K HA 0.355 4.675 4.320 -0.000 0.000 0.270 97 K C -0.423 176.341 176.600 0.272 0.000 1.098 97 K CA -0.319 56.167 56.287 0.333 0.000 0.943 97 K CB 0.712 33.368 32.500 0.260 0.000 1.316 97 K HN 0.532 nan 8.250 nan 0.000 0.447 98 L N 1.843 123.214 121.223 0.247 0.000 2.473 98 L HA 0.215 4.555 4.340 -0.000 0.000 0.268 98 L C 0.461 177.375 176.870 0.074 0.000 1.215 98 L CA -0.282 54.572 54.840 0.024 0.000 0.823 98 L CB 0.488 42.488 42.059 -0.099 0.000 1.099 98 L HN 0.562 nan 8.230 nan 0.000 0.483 99 A N 1.243 124.002 122.820 -0.101 0.000 2.355 99 A HA 0.660 4.980 4.320 -0.000 0.000 0.317 99 A C -0.439 176.968 177.584 -0.294 0.000 1.094 99 A CA -0.399 51.652 52.037 0.024 0.000 0.764 99 A CB 0.634 19.832 19.000 0.330 0.000 1.230 99 A HN 0.660 nan 8.150 nan 0.000 0.448 100 F N 1.179 121.076 119.950 -0.089 0.000 2.728 100 F HA 0.210 4.737 4.527 -0.000 0.000 0.314 100 F C 1.196 176.781 175.800 -0.358 0.000 1.094 100 F CA 0.841 58.766 58.000 -0.124 0.000 1.217 100 F CB 0.785 39.657 39.000 -0.212 0.000 1.056 100 F HN 0.633 nan 8.300 nan 0.000 0.577 101 S N -1.938 113.530 115.700 -0.387 0.000 2.705 101 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 101 S C 0.377 174.603 174.600 -0.623 0.000 1.174 101 S CA -0.650 57.148 58.200 -0.670 0.000 0.823 101 S CB 1.969 65.028 63.200 -0.234 0.000 1.162 101 S HN -0.088 nan 8.310 nan 0.000 0.487 102 E N 0.558 120.485 120.200 -0.455 0.000 2.072 102 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 102 E C 1.461 177.997 176.600 -0.107 0.000 0.982 102 E CA 1.460 57.742 56.400 -0.196 0.000 0.803 102 E CB -0.305 29.343 29.700 -0.086 0.000 0.755 102 E HN 0.681 nan 8.360 nan 0.000 0.453 103 E N 0.794 120.942 120.200 -0.086 0.000 2.086 103 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 103 E C 1.697 178.295 176.600 -0.004 0.000 1.012 103 E CA 1.614 57.994 56.400 -0.034 0.000 0.812 103 E CB -0.322 29.368 29.700 -0.016 0.000 0.743 103 E HN 0.281 nan 8.360 nan 0.000 0.453 104 D N -0.333 120.075 120.400 0.012 0.000 2.106 104 D HA -0.142 4.498 4.640 -0.000 0.000 0.191 104 D C 1.997 178.352 176.300 0.093 0.000 0.997 104 D CA 1.214 55.273 54.000 0.100 0.000 0.834 104 D CB -0.396 40.490 40.800 0.144 0.000 0.956 104 D HN 0.033 nan 8.370 nan 0.000 0.448 105 V N 0.783 120.708 119.914 0.018 0.000 2.287 105 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 105 V C 2.651 178.619 176.094 -0.211 0.000 1.053 105 V CA 1.325 63.545 62.300 -0.132 0.000 1.027 105 V CB -0.613 31.101 31.823 -0.182 0.000 0.646 105 V HN 0.206 nan 8.190 nan 0.000 0.447 106 L N -0.594 120.554 121.223 -0.124 0.000 2.012 106 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 106 L C 2.728 179.568 176.870 -0.051 0.000 1.073 106 L CA 1.908 56.688 54.840 -0.100 0.000 0.748 106 L CB -0.662 41.360 42.059 -0.061 0.000 0.891 106 L HN 0.361 nan 8.230 nan 0.000 0.431 107 Q N 0.045 119.845 119.800 -0.001 0.000 2.119 107 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 107 Q C 2.361 178.399 176.000 0.063 0.000 0.972 107 Q CA 1.407 57.232 55.803 0.036 0.000 0.847 107 Q CB -0.009 28.766 28.738 0.062 0.000 0.903 107 Q HN 0.534 nan 8.270 nan 0.000 0.433 108 L N -0.096 121.187 121.223 0.099 0.000 2.156 108 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 108 L C 2.297 179.251 176.870 0.140 0.000 1.095 108 L CA 0.756 55.705 54.840 0.182 0.000 0.770 108 L CB -0.211 42.068 42.059 0.367 0.000 0.914 108 L HN 0.073 nan 8.230 nan 0.000 0.439 109 R N -0.043 120.458 120.500 0.001 0.000 2.316 109 R HA -0.096 4.244 4.340 -0.000 0.000 0.202 109 R C 1.811 178.114 176.300 0.005 0.000 1.029 109 R CA 0.514 56.589 56.100 -0.042 0.000 1.018 109 R CB -0.105 30.060 30.300 -0.225 0.000 0.888 109 R HN 0.544 nan 8.270 nan 0.000 0.471 110 Q N -0.218 119.593 119.800 0.018 0.000 2.435 110 Q HA 0.053 4.393 4.340 -0.000 0.000 0.207 110 Q C 1.572 177.591 176.000 0.032 0.000 0.956 110 Q CA 0.751 56.563 55.803 0.015 0.000 0.917 110 Q CB 0.223 28.965 28.738 0.007 0.000 0.997 110 Q HN 0.324 nan 8.270 nan 0.000 0.497 111 M N 0.058 119.699 119.600 0.068 0.000 2.561 111 M HA -0.022 4.458 4.480 -0.000 0.000 0.238 111 M C 0.480 176.842 176.300 0.104 0.000 1.131 111 M CA 0.299 55.653 55.300 0.090 0.000 1.046 111 M CB 0.263 32.944 32.600 0.134 0.000 1.532 111 M HN 0.039 nan 8.290 nan 0.000 0.497 112 D N 1.872 122.331 120.400 0.100 0.000 2.133 112 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 112 D C 1.557 177.914 176.300 0.094 0.000 0.997 112 D CA 1.706 55.774 54.000 0.113 0.000 0.840 112 D CB -0.381 40.477 40.800 0.096 0.000 0.947 112 D HN 0.508 nan 8.370 nan 0.000 0.452 113 D N 0.625 121.067 120.400 0.071 0.000 2.190 113 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 113 D C 0.972 177.320 176.300 0.080 0.000 0.992 113 D CA 0.303 54.342 54.000 0.064 0.000 0.854 113 D CB -0.521 40.305 40.800 0.045 0.000 0.936 113 D HN 0.255 nan 8.370 nan 0.000 0.462 114 L N 1.338 122.621 121.223 0.099 0.000 2.514 114 L HA -0.040 4.300 4.340 -0.000 0.000 0.280 114 L C 1.407 178.340 176.870 0.104 0.000 1.223 114 L CA -0.206 54.713 54.840 0.133 0.000 0.864 114 L CB 0.415 42.600 42.059 0.209 0.000 1.118 114 L HN -0.238 nan 8.230 nan 0.000 0.494 115 D N -0.176 120.285 120.400 0.103 0.000 2.234 115 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 115 D C 1.887 178.210 176.300 0.039 0.000 0.962 115 D CA 1.287 55.330 54.000 0.072 0.000 0.855 115 D CB 0.223 41.065 40.800 0.070 0.000 0.951 115 D HN 0.639 nan 8.370 nan 0.000 0.500 116 S N -0.714 115.000 115.700 0.022 0.000 2.593 116 S HA 0.135 4.605 4.470 -0.000 0.000 0.217 116 S C 0.643 175.114 174.600 -0.214 0.000 0.966 116 S CA -0.350 57.796 58.200 -0.090 0.000 0.914 116 S CB 0.375 63.531 63.200 -0.074 0.000 0.776 116 S HN -0.121 nan 8.310 nan 0.000 0.523 117 V N 1.066 120.916 119.914 -0.107 0.000 2.680 117 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 117 V C -0.326 175.815 176.094 0.078 0.000 1.052 117 V CA -0.517 61.734 62.300 -0.081 0.000 0.908 117 V CB 2.024 33.827 31.823 -0.034 0.000 1.001 117 V HN 0.302 nan 8.190 nan 0.000 0.431 118 S N 2.293 118.101 115.700 0.179 0.000 2.564 118 S HA 0.522 4.992 4.470 -0.000 0.000 0.274 118 S C -1.529 173.344 174.600 0.455 0.000 1.124 118 S CA -0.588 57.810 58.200 0.330 0.000 0.869 118 S CB 2.142 65.606 63.200 0.441 0.000 1.105 118 S HN 0.801 nan 8.310 nan 0.000 0.472 119 W N 2.973 124.436 121.300 0.271 0.000 2.365 119 W HA 0.523 5.183 4.660 -0.000 0.000 0.316 119 W C -2.027 174.728 176.519 0.394 0.000 1.164 119 W CA -0.229 57.287 57.345 0.284 0.000 1.204 119 W CB 0.617 30.174 29.460 0.163 0.000 1.213 119 W HN 0.598 nan 8.180 nan 0.000 0.539 120 Y N 2.635 122.474 120.300 -0.768 0.000 2.429 120 Y HA 0.188 4.738 4.550 -0.000 0.000 0.342 120 Y C 0.836 176.147 175.900 -0.982 0.000 1.004 120 Y CA -0.897 56.834 58.100 -0.615 0.000 1.075 120 Y CB 1.940 40.148 38.460 -0.420 0.000 1.214 120 Y HN 0.308 nan 8.280 nan 0.000 0.455 121 S N 1.964 117.502 115.700 -0.270 0.000 2.645 121 S HA 0.209 4.679 4.470 -0.000 0.000 0.266 121 S C 1.363 175.861 174.600 -0.170 0.000 1.258 121 S CA -0.797 57.356 58.200 -0.078 0.000 0.990 121 S CB 1.207 64.431 63.200 0.039 0.000 0.967 121 S HN 0.805 nan 8.310 nan 0.000 0.556 122 K N 0.629 120.960 120.400 -0.115 0.000 2.077 122 K HA -0.258 4.062 4.320 -0.000 0.000 0.213 122 K C 1.530 178.032 176.600 -0.163 0.000 1.051 122 K CA 2.249 58.436 56.287 -0.166 0.000 0.929 122 K CB -0.365 32.042 32.500 -0.154 0.000 0.715 122 K HN 0.709 nan 8.250 nan 0.000 0.451 123 E N 0.364 120.491 120.200 -0.123 0.000 2.152 123 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 123 E C 1.817 178.354 176.600 -0.106 0.000 0.983 123 E CA 1.191 57.526 56.400 -0.108 0.000 0.818 123 E CB 0.088 29.737 29.700 -0.085 0.000 0.758 123 E HN 0.426 nan 8.360 nan 0.000 0.467 124 E N -0.030 120.100 120.200 -0.117 0.000 2.107 124 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 124 E C 1.995 178.613 176.600 0.029 0.000 0.982 124 E CA 0.915 57.257 56.400 -0.096 0.000 0.809 124 E CB 0.105 29.649 29.700 -0.261 0.000 0.756 124 E HN 0.051 nan 8.360 nan 0.000 0.459 125 V N 1.405 121.243 119.914 -0.127 0.000 2.295 125 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 125 V C 2.246 178.191 176.094 -0.249 0.000 1.049 125 V CA 1.461 63.499 62.300 -0.436 0.000 1.024 125 V CB -0.385 30.974 31.823 -0.773 0.000 0.648 125 V HN 0.263 nan 8.190 nan 0.000 0.447 126 L N -0.472 120.641 121.223 -0.184 0.000 2.362 126 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 126 L C 2.491 179.314 176.870 -0.078 0.000 1.134 126 L CA 1.140 55.903 54.840 -0.129 0.000 0.807 126 L CB -0.420 41.559 42.059 -0.134 0.000 0.927 126 L HN 0.402 nan 8.230 nan 0.000 0.447 127 E N -0.195 119.974 120.200 -0.052 0.000 2.047 127 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 127 E C 2.074 178.684 176.600 0.017 0.000 0.987 127 E CA 0.864 57.252 56.400 -0.020 0.000 0.799 127 E CB 0.252 29.943 29.700 -0.015 0.000 0.752 127 E HN 0.255 nan 8.360 nan 0.000 0.449 128 K N 0.298 120.733 120.400 0.057 0.000 2.076 128 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 128 K C 0.392 177.061 176.600 0.115 0.000 1.051 128 K CA 0.824 57.172 56.287 0.101 0.000 0.949 128 K CB 0.324 32.936 32.500 0.186 0.000 0.726 128 K HN -0.009 nan 8.250 nan 0.000 0.443 129 E N 0.446 120.713 120.200 0.111 0.000 2.795 129 E HA 0.183 4.533 4.350 -0.000 0.000 0.226 129 E C -2.282 174.353 176.600 0.058 0.000 1.088 129 E CA -1.837 54.639 56.400 0.127 0.000 0.812 129 E CB 1.462 31.276 29.700 0.190 0.000 1.328 129 E HN -0.056 nan 8.360 nan 0.000 0.410 130 P HA -0.080 nan 4.420 nan 0.000 0.228 130 P C 0.503 177.645 177.300 -0.264 0.000 1.151 130 P CA 0.983 64.002 63.100 -0.134 0.000 0.770 130 P CB 0.033 31.618 31.700 -0.191 0.000 0.786 131 Y N -1.244 119.062 120.300 0.010 0.000 2.449 131 Y HA 0.395 4.945 4.550 -0.000 0.000 0.254 131 Y C 1.450 177.360 175.900 0.017 0.000 1.140 131 Y CA -0.525 57.584 58.100 0.016 0.000 1.272 131 Y CB -0.402 38.075 38.460 0.029 0.000 1.114 131 Y HN -0.180 nan 8.280 nan 0.000 0.525 132 A N 0.502 123.390 122.820 0.114 0.000 2.555 132 A HA 0.112 4.432 4.320 -0.000 0.000 0.233 132 A C 0.818 178.419 177.584 0.027 0.000 1.060 132 A CA 0.143 52.215 52.037 0.058 0.000 0.759 132 A CB -0.060 18.924 19.000 -0.025 0.000 0.995 132 A HN 0.234 nan 8.150 nan 0.000 0.506 133 S N 1.141 116.878 115.700 0.062 0.000 2.563 133 S HA 0.195 4.665 4.470 -0.000 0.000 0.294 133 S C 1.527 176.131 174.600 0.006 0.000 1.279 133 S CA 0.216 58.466 58.200 0.083 0.000 1.069 133 S CB 0.158 63.494 63.200 0.228 0.000 0.828 133 S HN 1.340 nan 8.310 nan 0.000 0.497 134 G N 3.225 112.030 108.800 0.008 0.000 2.708 134 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.210 134 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.210 134 G C 0.694 175.585 174.900 -0.015 0.000 1.141 134 G CA 0.224 45.306 45.100 -0.029 0.000 0.788 134 G HN 0.787 nan 8.290 nan 0.000 0.531 135 D N 0.425 120.860 120.400 0.059 0.000 2.340 135 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 135 D C 1.545 177.887 176.300 0.070 0.000 1.039 135 D CA -0.210 53.870 54.000 0.133 0.000 0.866 135 D CB 0.218 41.196 40.800 0.297 0.000 0.913 135 D HN 0.567 nan 8.370 nan 0.000 0.523 136 I N -2.520 117.950 120.570 -0.167 0.000 2.696 136 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 136 I C 0.203 176.290 176.117 -0.049 0.000 1.129 136 I CA -0.313 60.779 61.300 -0.347 0.000 1.410 136 I CB 0.467 38.176 38.000 -0.486 0.000 1.399 136 I HN -0.343 nan 8.210 nan 0.000 0.579 137 F N 3.584 123.418 119.950 -0.194 0.000 2.645 137 F HA 0.495 5.022 4.527 -0.000 0.000 0.300 137 F C 1.187 177.049 175.800 0.103 0.000 1.115 137 F CA 0.354 58.355 58.000 0.002 0.000 1.355 137 F CB -0.128 38.924 39.000 0.088 0.000 1.026 137 F HN 0.990 nan 8.300 nan 0.000 0.536 138 G N 0.257 109.054 108.800 -0.004 0.000 2.434 138 G HA2 0.407 4.367 3.960 -0.000 0.000 0.671 138 G HA3 0.407 4.367 3.960 -0.000 0.000 0.671 138 G C -1.524 173.008 174.900 -0.613 0.000 1.280 138 G CA -0.589 44.310 45.100 -0.337 0.000 0.975 138 G HN 0.660 nan 8.290 nan 0.000 0.510 139 A N -1.088 121.074 122.820 -1.097 0.000 2.574 139 A HA 0.927 5.247 4.320 -0.000 0.000 0.297 139 A C 0.060 177.316 177.584 -0.548 0.000 1.062 139 A CA 0.798 52.436 52.037 -0.666 0.000 0.686 139 A CB 1.541 20.254 19.000 -0.479 0.000 1.285 139 A HN 2.347 nan 8.150 nan 0.000 0.403 140 S N 1.331 117.033 115.700 0.004 0.000 2.455 140 S HA 0.465 4.935 4.470 -0.000 0.000 0.278 140 S C -0.500 174.251 174.600 0.253 0.000 1.216 140 S CA -0.155 58.187 58.200 0.238 0.000 1.055 140 S CB -0.550 62.842 63.200 0.320 0.000 0.939 140 S HN 0.947 nan 8.310 nan 0.000 0.494 141 F N 6.523 126.494 119.950 0.036 0.000 2.404 141 F HA 0.591 5.118 4.527 -0.000 0.000 0.345 141 F C -0.434 175.279 175.800 -0.145 0.000 1.110 141 F CA -1.455 56.454 58.000 -0.152 0.000 1.130 141 F CB 0.574 39.311 39.000 -0.440 0.000 1.129 141 F HN 0.501 nan 8.300 nan 0.000 0.500 142 I N 6.891 127.002 120.570 -0.765 0.000 2.537 142 I HA 0.106 4.276 4.170 -0.000 0.000 0.276 142 I C 0.528 176.077 176.117 -0.946 0.000 1.063 142 I CA -0.506 60.341 61.300 -0.754 0.000 1.144 142 I CB 1.606 39.320 38.000 -0.477 0.000 1.252 142 I HN 0.577 nan 8.210 nan 0.000 0.480 143 Q N 3.619 122.754 119.800 -1.109 0.000 2.181 143 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 143 Q C 1.356 177.127 176.000 -0.382 0.000 0.980 143 Q CA 2.169 57.485 55.803 -0.811 0.000 0.862 143 Q CB 0.132 28.573 28.738 -0.496 0.000 0.905 143 Q HN 0.752 nan 8.270 nan 0.000 0.429 144 D N -1.947 118.266 120.400 -0.313 0.000 2.369 144 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 144 D C -0.528 175.681 176.300 -0.152 0.000 1.077 144 D CA -0.054 53.838 54.000 -0.181 0.000 0.842 144 D CB -0.223 40.508 40.800 -0.116 0.000 0.947 144 D HN 0.049 nan 8.370 nan 0.000 0.509 145 D N 1.746 122.036 120.400 -0.184 0.000 2.600 145 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 145 D C 0.880 177.106 176.300 -0.124 0.000 1.119 145 D CA -0.136 53.784 54.000 -0.134 0.000 1.051 145 D CB 0.524 41.246 40.800 -0.129 0.000 1.106 145 D HN 0.166 nan 8.370 nan 0.000 0.491 146 V N -0.565 119.268 119.914 -0.135 0.000 3.698 146 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 146 V C 0.322 176.346 176.094 -0.117 0.000 0.995 146 V CA -0.289 61.923 62.300 -0.146 0.000 1.000 146 V CB 1.270 32.989 31.823 -0.173 0.000 1.248 146 V HN 0.526 nan 8.190 nan 0.000 0.429 147 H N -0.666 118.338 119.070 -0.111 0.000 2.928 147 H HA 0.853 5.409 4.556 -0.000 0.000 0.371 147 H C -1.074 174.192 175.328 -0.103 0.000 1.186 147 H CA -0.381 55.586 56.048 -0.136 0.000 1.134 147 H CB 1.735 31.419 29.762 -0.130 0.000 1.824 147 H HN 0.875 nan 8.280 nan 0.000 0.554 148 V N -1.223 118.729 119.914 0.063 0.000 3.158 148 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 148 V C -0.295 175.868 176.094 0.115 0.000 1.181 148 V CA -1.217 61.110 62.300 0.045 0.000 1.054 148 V CB 2.188 33.980 31.823 -0.051 0.000 1.085 148 V HN 0.857 nan 8.190 nan 0.000 0.446 149 E N 1.894 122.179 120.200 0.142 0.000 2.046 149 E HA 0.332 4.682 4.350 -0.000 0.000 0.279 149 E C -2.068 174.642 176.600 0.183 0.000 0.989 149 E CA -1.689 54.826 56.400 0.192 0.000 0.798 149 E CB 1.941 31.828 29.700 0.311 0.000 1.086 149 E HN 0.563 nan 8.360 nan 0.000 0.399 150 P HA -0.205 nan 4.420 nan 0.000 0.215 150 P C 1.062 178.391 177.300 0.048 0.000 1.153 150 P CA 0.917 64.064 63.100 0.078 0.000 0.853 150 P CB 0.046 31.779 31.700 0.057 0.000 0.788 151 Y N -0.435 119.784 120.300 -0.135 0.000 2.207 151 Y HA -0.201 4.349 4.550 -0.000 0.000 0.287 151 Y C 1.866 177.552 175.900 -0.357 0.000 1.156 151 Y CA 1.609 59.518 58.100 -0.318 0.000 1.182 151 Y CB -1.025 37.101 38.460 -0.556 0.000 0.979 151 Y HN -0.147 nan 8.280 nan 0.000 0.521 152 F N -1.859 118.058 119.950 -0.055 0.000 2.512 152 F HA -0.066 4.461 4.527 -0.000 0.000 0.296 152 F C 2.160 177.876 175.800 -0.140 0.000 1.110 152 F CA 0.657 58.578 58.000 -0.132 0.000 1.446 152 F CB -0.373 38.622 39.000 -0.008 0.000 1.092 152 F HN -0.161 nan 8.300 nan 0.000 0.554 153 V N -1.095 118.849 119.914 0.050 0.000 2.358 153 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 153 V C 2.486 178.561 176.094 -0.030 0.000 1.047 153 V CA 1.704 63.999 62.300 -0.007 0.000 1.035 153 V CB -0.821 31.061 31.823 0.098 0.000 0.658 153 V HN 0.631 nan 8.190 nan 0.000 0.452 154 C N 0.662 119.929 119.300 -0.055 0.000 2.436 154 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 154 C C 2.918 177.812 174.990 -0.159 0.000 1.241 154 C CA 1.064 60.038 59.018 -0.074 0.000 1.721 154 C CB -0.934 26.710 27.740 -0.159 0.000 2.043 154 C HN 0.463 nan 8.230 nan 0.000 0.472 155 K N 1.209 121.406 120.400 -0.337 0.000 2.148 155 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 155 K C 2.252 178.763 176.600 -0.149 0.000 1.050 155 K CA 1.503 57.612 56.287 -0.297 0.000 0.942 155 K CB -0.984 31.268 32.500 -0.413 0.000 0.724 155 K HN 0.630 nan 8.250 nan 0.000 0.446 156 A N 0.511 123.254 122.820 -0.128 0.000 1.877 156 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 156 A C 2.166 179.629 177.584 -0.202 0.000 1.186 156 A CA 1.238 53.179 52.037 -0.160 0.000 0.620 156 A CB -0.856 18.021 19.000 -0.203 0.000 0.822 156 A HN 0.303 nan 8.150 nan 0.000 0.443 157 Y N -1.248 118.904 120.300 -0.248 0.000 2.145 157 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 157 Y C 2.740 178.524 175.900 -0.194 0.000 1.145 157 Y CA 1.370 59.276 58.100 -0.323 0.000 1.148 157 Y CB -0.102 38.200 38.460 -0.264 0.000 0.981 157 Y HN 0.206 nan 8.280 nan 0.000 0.507 158 V N 0.197 120.121 119.914 0.017 0.000 2.427 158 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 158 V C 2.174 178.236 176.094 -0.053 0.000 1.051 158 V CA 2.204 64.481 62.300 -0.037 0.000 1.048 158 V CB -0.231 31.538 31.823 -0.089 0.000 0.666 158 V HN 0.309 nan 8.190 nan 0.000 0.456 159 K N 0.490 120.848 120.400 -0.070 0.000 2.097 159 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 159 K C 2.027 178.598 176.600 -0.049 0.000 1.050 159 K CA 1.681 57.924 56.287 -0.072 0.000 0.938 159 K CB -0.578 31.871 32.500 -0.085 0.000 0.718 159 K HN 0.532 nan 8.250 nan 0.000 0.442 160 A N 0.754 123.554 122.820 -0.034 0.000 1.858 160 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 160 A C 2.405 180.073 177.584 0.141 0.000 1.190 160 A CA 1.932 53.993 52.037 0.040 0.000 0.617 160 A CB -1.232 17.753 19.000 -0.024 0.000 0.827 160 A HN 0.417 nan 8.150 nan 0.000 0.443 161 A N -0.341 122.589 122.820 0.184 0.000 1.892 161 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 161 A C 2.126 179.708 177.584 -0.004 0.000 1.188 161 A CA 2.301 54.395 52.037 0.096 0.000 0.631 161 A CB -0.543 18.490 19.000 0.055 0.000 0.822 161 A HN 0.542 nan 8.150 nan 0.000 0.447 162 K N -1.324 119.056 120.400 -0.034 0.000 2.032 162 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 162 K C 2.026 178.597 176.600 -0.048 0.000 1.048 162 K CA 1.841 58.087 56.287 -0.068 0.000 0.927 162 K CB -0.201 32.247 32.500 -0.087 0.000 0.712 162 K HN 0.366 nan 8.250 nan 0.000 0.441 163 M N 0.266 119.847 119.600 -0.031 0.000 2.374 163 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 163 M C 1.628 177.917 176.300 -0.019 0.000 1.067 163 M CA 1.322 56.606 55.300 -0.027 0.000 1.103 163 M CB -0.388 32.196 32.600 -0.026 0.000 1.402 163 M HN 0.186 nan 8.290 nan 0.000 0.444 164 L N -1.200 120.013 121.223 -0.016 0.000 2.592 164 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 164 L C 1.421 178.273 176.870 -0.031 0.000 1.127 164 L CA 0.427 55.248 54.840 -0.031 0.000 0.884 164 L CB -0.140 41.881 42.059 -0.063 0.000 1.065 164 L HN 0.548 nan 8.230 nan 0.000 0.457 165 G N -0.414 108.370 108.800 -0.028 0.000 2.284 165 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.201 165 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.201 165 G C 0.467 175.356 174.900 -0.018 0.000 0.998 165 G CA -0.192 44.900 45.100 -0.014 0.000 0.651 165 G HN 0.383 nan 8.290 nan 0.000 0.489 166 A N 0.484 123.276 122.820 -0.046 0.000 2.540 166 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 166 A C 0.301 177.797 177.584 -0.147 0.000 1.061 166 A CA 0.770 52.758 52.037 -0.082 0.000 0.758 166 A CB 0.137 19.079 19.000 -0.097 0.000 0.991 166 A HN 0.473 nan 8.150 nan 0.000 0.502 167 E N 1.323 121.396 120.200 -0.211 0.000 2.156 167 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 167 E C -0.829 175.333 176.600 -0.730 0.000 0.965 167 E CA -0.530 55.627 56.400 -0.405 0.000 0.789 167 E CB 1.299 30.877 29.700 -0.203 0.000 1.098 167 E HN 0.485 nan 8.360 nan 0.000 0.397 168 I N 3.446 123.499 120.570 -0.861 0.000 2.404 168 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 168 I C -0.590 174.906 176.117 -1.035 0.000 0.992 168 I CA -0.696 60.156 61.300 -0.746 0.000 1.149 168 I CB 0.501 38.257 38.000 -0.407 0.000 1.315 168 I HN 0.501 nan 8.210 nan 0.000 0.446 169 F N 4.010 123.733 119.950 -0.379 0.000 2.532 169 F HA 0.387 4.914 4.527 -0.000 0.000 0.365 169 F C 0.827 176.522 175.800 -0.174 0.000 1.112 169 F CA -0.675 57.161 58.000 -0.272 0.000 1.082 169 F CB 0.916 39.686 39.000 -0.384 0.000 1.319 169 F HN 0.426 nan 8.300 nan 0.000 0.457 170 E N 1.874 122.035 120.200 -0.064 0.000 2.391 170 E HA 0.116 4.466 4.350 -0.000 0.000 0.255 170 E C 0.027 176.540 176.600 -0.144 0.000 1.187 170 E CA -0.413 55.841 56.400 -0.244 0.000 0.941 170 E CB 0.232 29.617 29.700 -0.525 0.000 1.010 170 E HN 0.536 nan 8.360 nan 0.000 0.458 171 H N -1.070 118.036 119.070 0.059 0.000 2.741 171 H HA -0.133 4.423 4.556 -0.000 0.000 0.305 171 H C -0.732 174.646 175.328 0.084 0.000 1.169 171 H CA 1.019 57.100 56.048 0.055 0.000 1.144 171 H CB -2.317 27.472 29.762 0.045 0.000 1.397 171 H HN 0.279 nan 8.280 nan 0.000 0.409 172 T N 1.593 116.249 114.554 0.170 0.000 3.133 172 T HA 0.300 4.650 4.350 -0.000 0.000 0.368 172 T C -2.515 172.291 174.700 0.176 0.000 1.190 172 T CA -1.044 61.178 62.100 0.204 0.000 1.282 172 T CB 2.280 71.343 68.868 0.325 0.000 1.042 172 T HN 0.005 nan 8.240 nan 0.000 0.536 173 P HA 0.307 nan 4.420 nan 0.000 0.275 173 P C -0.390 176.950 177.300 0.066 0.000 1.227 173 P CA -0.466 62.681 63.100 0.079 0.000 0.781 173 P CB 0.703 32.426 31.700 0.039 0.000 0.906 174 V N 4.512 124.483 119.914 0.095 0.000 2.465 174 V HA 0.153 4.273 4.120 -0.000 0.000 0.279 174 V C 1.466 177.668 176.094 0.180 0.000 1.045 174 V CA 0.032 62.370 62.300 0.063 0.000 0.938 174 V CB 0.854 32.671 31.823 -0.009 0.000 0.986 174 V HN 0.499 nan 8.190 nan 0.000 0.467 175 L N 3.361 124.655 121.223 0.119 0.000 2.425 175 L HA 0.370 4.710 4.340 -0.000 0.000 0.215 175 L C 0.748 177.722 176.870 0.174 0.000 1.065 175 L CA 0.412 55.311 54.840 0.098 0.000 0.842 175 L CB 0.193 42.286 42.059 0.056 0.000 1.033 175 L HN 0.675 nan 8.230 nan 0.000 0.474 176 H N -0.266 118.855 119.070 0.084 0.000 3.085 176 H HA 0.384 4.940 4.556 -0.000 0.000 0.356 176 H C -1.830 173.515 175.328 0.029 0.000 1.178 176 H CA -0.457 55.630 56.048 0.065 0.000 1.214 176 H CB 2.720 32.478 29.762 -0.005 0.000 1.881 176 H HN -0.292 nan 8.280 nan 0.000 0.538 177 V N 3.788 123.431 119.914 -0.453 0.000 2.398 177 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 177 V C -0.014 175.549 176.094 -0.884 0.000 1.026 177 V CA -0.581 61.410 62.300 -0.516 0.000 0.868 177 V CB 1.472 33.114 31.823 -0.302 0.000 0.982 177 V HN 0.633 nan 8.190 nan 0.000 0.443 178 E N 3.656 123.366 120.200 -0.817 0.000 2.158 178 E HA 0.404 4.754 4.350 -0.000 0.000 0.271 178 E C 0.415 176.728 176.600 -0.479 0.000 0.911 178 E CA -0.382 55.592 56.400 -0.710 0.000 0.767 178 E CB 1.433 30.490 29.700 -1.072 0.000 1.120 178 E HN 0.457 nan 8.360 nan 0.000 0.405 179 R N 3.077 123.424 120.500 -0.256 0.000 2.290 179 R HA 0.016 4.356 4.340 -0.000 0.000 0.197 179 R C 0.554 176.809 176.300 -0.075 0.000 0.913 179 R CA 0.334 56.338 56.100 -0.160 0.000 1.040 179 R CB 0.371 30.586 30.300 -0.141 0.000 0.992 179 R HN 0.616 nan 8.270 nan 0.000 0.500 180 D N 0.048 120.428 120.400 -0.032 0.000 2.097 180 D HA -0.076 4.564 4.640 -0.000 0.000 0.195 180 D C 0.754 177.088 176.300 0.056 0.000 0.989 180 D CA 1.224 55.240 54.000 0.027 0.000 0.827 180 D CB -0.176 40.662 40.800 0.063 0.000 0.966 180 D HN 0.257 nan 8.370 nan 0.000 0.456 181 G N -0.619 108.246 108.800 0.109 0.000 2.557 181 G HA2 0.169 4.129 3.960 -0.000 0.000 0.292 181 G HA3 0.169 4.129 3.960 -0.000 0.000 0.292 181 G C 0.626 175.579 174.900 0.088 0.000 1.237 181 G CA 0.123 45.296 45.100 0.122 0.000 0.978 181 G HN 0.243 nan 8.290 nan 0.000 0.498 182 E N -0.970 119.271 120.200 0.068 0.000 2.233 182 E HA -0.011 4.339 4.350 -0.000 0.000 0.199 182 E C 1.015 177.642 176.600 0.045 0.000 1.004 182 E CA 1.258 57.678 56.400 0.034 0.000 0.819 182 E CB -0.033 29.671 29.700 0.006 0.000 0.738 182 E HN 0.535 nan 8.360 nan 0.000 0.478 183 A N -0.096 122.789 122.820 0.108 0.000 2.454 183 A HA 0.525 4.845 4.320 -0.000 0.000 0.302 183 A C -1.097 176.644 177.584 0.262 0.000 1.079 183 A CA -0.813 51.321 52.037 0.163 0.000 0.731 183 A CB 1.224 20.333 19.000 0.182 0.000 1.299 183 A HN 0.135 nan 8.150 nan 0.000 0.413 184 L N 1.050 122.386 121.223 0.188 0.000 2.464 184 L HA 0.628 4.968 4.340 -0.000 0.000 0.264 184 L C -0.173 176.871 176.870 0.290 0.000 1.199 184 L CA 0.618 55.525 54.840 0.112 0.000 0.818 184 L CB 0.235 42.285 42.059 -0.015 0.000 1.102 184 L HN 0.676 nan 8.230 nan 0.000 0.473 185 F N 2.468 122.413 119.950 -0.008 0.000 2.645 185 F HA 0.751 5.278 4.527 -0.000 0.000 0.310 185 F C -0.939 174.753 175.800 -0.180 0.000 1.102 185 F CA -1.391 56.516 58.000 -0.155 0.000 0.952 185 F CB 1.100 39.831 39.000 -0.448 0.000 1.326 185 F HN 0.346 nan 8.300 nan 0.000 0.456 186 I N 0.355 120.922 120.570 -0.005 0.000 2.846 186 I HA 0.635 4.805 4.170 -0.000 0.000 0.307 186 I C -1.616 174.517 176.117 0.026 0.000 1.053 186 I CA -1.081 60.154 61.300 -0.109 0.000 1.050 186 I CB 2.262 40.104 38.000 -0.262 0.000 1.239 186 I HN 0.816 nan 8.210 nan 0.000 0.439 187 K N 3.126 123.544 120.400 0.030 0.000 2.244 187 K HA 0.576 4.896 4.320 -0.000 0.000 0.260 187 K C -0.321 176.254 176.600 -0.042 0.000 0.951 187 K CA -0.485 55.828 56.287 0.043 0.000 0.826 187 K CB 1.971 34.552 32.500 0.135 0.000 1.108 187 K HN 0.876 nan 8.250 nan 0.000 0.433 188 T N -1.020 113.488 114.554 -0.076 0.000 2.916 188 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 188 T C -2.237 172.446 174.700 -0.028 0.000 1.064 188 T CA -2.144 59.918 62.100 -0.064 0.000 1.011 188 T CB 1.657 70.462 68.868 -0.105 0.000 1.152 188 T HN 0.135 nan 8.240 nan 0.000 0.510 189 P HA 0.051 nan 4.420 nan 0.000 0.222 189 P C 0.972 178.270 177.300 -0.004 0.000 1.147 189 P CA 0.662 63.762 63.100 -0.000 0.000 0.790 189 P CB 0.016 31.725 31.700 0.015 0.000 0.780 190 S N -1.253 114.446 115.700 -0.003 0.000 2.597 190 S HA 0.486 4.956 4.470 -0.000 0.000 0.224 190 S C 0.936 175.519 174.600 -0.029 0.000 0.955 190 S CA 0.301 58.498 58.200 -0.006 0.000 0.933 190 S CB -0.125 63.081 63.200 0.009 0.000 0.788 190 S HN 0.412 nan 8.310 nan 0.000 0.488 191 G N 1.198 109.970 108.800 -0.047 0.000 2.353 191 G HA2 0.096 4.056 3.960 -0.000 0.000 0.615 191 G HA3 0.096 4.056 3.960 -0.000 0.000 0.615 191 G C -2.465 172.368 174.900 -0.112 0.000 1.280 191 G CA -1.033 44.021 45.100 -0.076 0.000 1.000 191 G HN 0.156 nan 8.290 nan 0.000 0.516 192 D N -0.763 119.534 120.400 -0.171 0.000 2.350 192 D HA 0.666 5.306 4.640 -0.000 0.000 0.245 192 D C -0.333 175.790 176.300 -0.296 0.000 1.036 192 D CA -0.243 53.615 54.000 -0.236 0.000 0.848 192 D CB 2.092 42.687 40.800 -0.342 0.000 1.307 192 D HN 0.500 nan 8.370 nan 0.000 0.469 193 V N 1.929 121.705 119.914 -0.231 0.000 2.638 193 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 193 V C -0.390 175.679 176.094 -0.042 0.000 1.052 193 V CA -1.008 61.241 62.300 -0.086 0.000 0.885 193 V CB 2.083 33.953 31.823 0.079 0.000 0.999 193 V HN 0.443 nan 8.190 nan 0.000 0.424 194 W N 2.465 123.844 121.300 0.132 0.000 2.215 194 W HA 0.754 5.414 4.660 -0.000 0.000 0.342 194 W C 0.219 176.752 176.519 0.023 0.000 1.237 194 W CA -0.323 57.122 57.345 0.166 0.000 1.283 194 W CB 1.806 31.422 29.460 0.258 0.000 1.131 194 W HN 0.683 nan 8.180 nan 0.000 0.606 195 A N 1.825 124.793 122.820 0.247 0.000 2.574 195 A HA 0.349 4.669 4.320 -0.000 0.000 0.297 195 A C 0.242 177.851 177.584 0.042 0.000 1.062 195 A CA -0.642 51.396 52.037 0.002 0.000 0.686 195 A CB 1.226 20.250 19.000 0.040 0.000 1.285 195 A HN 0.573 nan 8.150 nan 0.000 0.403 196 N N 0.627 119.325 118.700 -0.003 0.000 2.251 196 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 196 N C -0.079 175.212 175.510 -0.365 0.000 1.019 196 N CA 1.177 54.178 53.050 -0.083 0.000 0.862 196 N CB -0.034 38.452 38.487 -0.001 0.000 0.992 196 N HN 0.752 nan 8.380 nan 0.000 0.429 197 H N -0.625 118.454 119.070 0.015 0.000 2.637 197 H HA 0.463 5.019 4.556 -0.000 0.000 0.363 197 H C -0.817 174.477 175.328 -0.057 0.000 1.131 197 H CA -0.647 55.388 56.048 -0.021 0.000 1.183 197 H CB 2.389 32.144 29.762 -0.011 0.000 1.637 197 H HN -0.282 nan 8.280 nan 0.000 0.531 198 V N 3.296 123.203 119.914 -0.012 0.000 2.495 198 V HA 0.219 4.339 4.120 -0.000 0.000 0.298 198 V C -0.125 175.856 176.094 -0.188 0.000 1.031 198 V CA -0.772 61.455 62.300 -0.121 0.000 0.871 198 V CB 2.038 33.730 31.823 -0.218 0.000 0.988 198 V HN 0.465 nan 8.190 nan 0.000 0.432 199 V N 5.384 125.185 119.914 -0.187 0.000 2.384 199 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 199 V C -0.097 175.824 176.094 -0.287 0.000 1.020 199 V CA -0.732 61.438 62.300 -0.216 0.000 0.850 199 V CB 1.758 33.522 31.823 -0.098 0.000 0.987 199 V HN 0.580 nan 8.190 nan 0.000 0.436 200 V N 4.528 124.196 119.914 -0.409 0.000 2.372 200 V HA 0.553 4.673 4.120 -0.000 0.000 0.261 200 V C 0.778 176.843 176.094 -0.048 0.000 1.055 200 V CA 0.191 62.286 62.300 -0.340 0.000 0.930 200 V CB 1.013 32.576 31.823 -0.433 0.000 1.031 200 V HN 1.014 nan 8.190 nan 0.000 0.479 201 A N 3.430 126.243 122.820 -0.011 0.000 3.253 201 A HA 0.494 4.814 4.320 -0.000 0.000 0.290 201 A C 0.746 178.405 177.584 0.125 0.000 0.950 201 A CA -0.222 51.865 52.037 0.084 0.000 0.986 201 A CB 0.506 19.532 19.000 0.043 0.000 1.104 201 A HN 0.608 nan 8.150 nan 0.000 0.481 202 S N 0.236 116.052 115.700 0.193 0.000 2.575 202 S HA 0.438 4.908 4.470 -0.000 0.000 0.237 202 S C 1.407 176.215 174.600 0.347 0.000 0.975 202 S CA 0.407 58.778 58.200 0.285 0.000 0.960 202 S CB -0.029 63.417 63.200 0.409 0.000 0.822 202 S HN 1.703 nan 8.310 nan 0.000 0.472 203 G N 1.598 110.525 108.800 0.212 0.000 2.614 203 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.303 203 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.303 203 G C 0.870 175.712 174.900 -0.097 0.000 1.270 203 G CA 0.218 45.398 45.100 0.132 0.000 0.988 203 G HN 0.506 nan 8.290 nan 0.000 0.551 204 V N 0.860 120.648 119.914 -0.210 0.000 3.241 204 V HA 0.036 4.156 4.120 -0.000 0.000 0.269 204 V C 1.826 177.733 176.094 -0.313 0.000 1.151 204 V CA 2.265 64.314 62.300 -0.418 0.000 1.158 204 V CB -0.474 30.980 31.823 -0.616 0.000 0.764 204 V HN 0.565 nan 8.190 nan 0.000 0.508 205 W N -1.002 120.348 121.300 0.085 0.000 3.278 205 W HA 0.206 4.866 4.660 -0.000 0.000 0.308 205 W C 2.187 178.775 176.519 0.114 0.000 1.253 205 W CA 0.205 57.646 57.345 0.160 0.000 1.759 205 W CB -0.401 29.156 29.460 0.162 0.000 1.093 205 W HN 0.285 nan 8.180 nan 0.000 0.648 206 S N 0.589 116.378 115.700 0.147 0.000 2.442 206 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 206 S C 2.214 177.160 174.600 0.578 0.000 1.007 206 S CA 1.368 59.768 58.200 0.334 0.000 0.965 206 S CB -0.438 62.862 63.200 0.167 0.000 0.773 206 S HN 0.415 nan 8.310 nan 0.000 0.504 207 G N 1.811 110.894 108.800 0.470 0.000 2.469 207 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 207 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 207 G C 1.282 176.397 174.900 0.359 0.000 1.150 207 G CA 1.111 46.530 45.100 0.532 0.000 0.763 207 G HN 0.425 nan 8.290 nan 0.000 0.561 208 M N -0.540 119.159 119.600 0.165 0.000 2.113 208 M HA -0.180 4.300 4.480 -0.000 0.000 0.255 208 M C 2.382 178.641 176.300 -0.068 0.000 1.073 208 M CA 1.944 57.196 55.300 -0.080 0.000 1.091 208 M CB -0.292 32.074 32.600 -0.389 0.000 1.309 208 M HN 0.334 nan 8.290 nan 0.000 0.407 209 F N -1.134 118.962 119.950 0.244 0.000 2.206 209 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 209 F C 1.891 177.821 175.800 0.217 0.000 1.090 209 F CA 0.899 58.998 58.000 0.166 0.000 1.323 209 F CB -0.631 38.424 39.000 0.092 0.000 1.028 209 F HN 0.055 nan 8.300 nan 0.000 0.492 210 F N 0.914 121.111 119.950 0.411 0.000 2.091 210 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 210 F C 2.343 178.210 175.800 0.113 0.000 1.103 210 F CA 1.629 59.736 58.000 0.178 0.000 1.228 210 F CB -0.657 38.334 39.000 -0.015 0.000 0.984 210 F HN -0.191 nan 8.300 nan 0.000 0.477 211 K N -0.088 120.491 120.400 0.297 0.000 2.002 211 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 211 K C 2.093 178.782 176.600 0.148 0.000 1.048 211 K CA 1.661 58.049 56.287 0.169 0.000 0.930 211 K CB -0.392 32.180 32.500 0.120 0.000 0.714 211 K HN 0.286 nan 8.250 nan 0.000 0.438 212 Q N 0.183 120.071 119.800 0.147 0.000 2.173 212 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 212 Q C 1.079 177.158 176.000 0.131 0.000 0.989 212 Q CA 1.252 57.134 55.803 0.133 0.000 0.872 212 Q CB -0.046 28.758 28.738 0.111 0.000 0.909 212 Q HN 0.299 nan 8.270 nan 0.000 0.420 213 L N -0.924 120.409 121.223 0.183 0.000 2.848 213 L HA 0.294 4.634 4.340 -0.000 0.000 0.240 213 L C 0.768 177.806 176.870 0.280 0.000 1.232 213 L CA 0.052 55.026 54.840 0.224 0.000 1.031 213 L CB 0.317 42.567 42.059 0.318 0.000 1.338 213 L HN 0.270 nan 8.230 nan 0.000 0.509 214 G N 0.648 109.556 108.800 0.179 0.000 2.160 214 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 214 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 214 G C -0.110 174.852 174.900 0.103 0.000 1.008 214 G CA 0.067 45.251 45.100 0.139 0.000 0.724 214 G HN 0.296 nan 8.290 nan 0.000 0.514 215 L N -0.757 120.521 121.223 0.091 0.000 2.362 215 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 215 L C 0.872 177.747 176.870 0.008 0.000 1.002 215 L CA -0.863 53.983 54.840 0.011 0.000 0.818 215 L CB 1.749 43.785 42.059 -0.038 0.000 1.298 215 L HN 0.083 nan 8.230 nan 0.000 0.420 216 N N 1.144 119.794 118.700 -0.082 0.000 2.251 216 N HA 0.098 4.838 4.740 -0.000 0.000 0.217 216 N C -0.412 174.966 175.510 -0.221 0.000 1.124 216 N CA -0.236 52.755 53.050 -0.099 0.000 0.843 216 N CB 0.361 38.804 38.487 -0.074 0.000 1.024 216 N HN 0.607 nan 8.380 nan 0.000 0.501 217 N N 1.709 120.158 118.700 -0.418 0.000 2.412 217 N HA 0.042 4.782 4.740 -0.000 0.000 0.258 217 N C -0.415 174.721 175.510 -0.623 0.000 1.236 217 N CA 0.490 53.060 53.050 -0.800 0.000 0.882 217 N CB 1.111 38.556 38.487 -1.736 0.000 1.066 217 N HN 0.139 nan 8.380 nan 0.000 0.465 218 A N 2.635 125.118 122.820 -0.560 0.000 2.374 218 A HA 0.758 5.078 4.320 -0.000 0.000 0.317 218 A C -1.110 176.157 177.584 -0.527 0.000 1.094 218 A CA -0.612 51.235 52.037 -0.315 0.000 0.765 218 A CB 0.845 19.748 19.000 -0.161 0.000 1.268 218 A HN 0.539 nan 8.150 nan 0.000 0.438 219 F N 0.539 120.476 119.950 -0.020 0.000 2.520 219 F HA 0.615 5.142 4.527 -0.000 0.000 0.322 219 F C -0.317 175.459 175.800 -0.039 0.000 1.103 219 F CA -0.649 57.340 58.000 -0.018 0.000 0.926 219 F CB 2.193 41.206 39.000 0.021 0.000 1.154 219 F HN 0.429 nan 8.300 nan 0.000 0.453 220 L N 6.417 127.654 121.223 0.025 0.000 2.333 220 L HA 0.663 5.003 4.340 -0.000 0.000 0.280 220 L C -2.549 174.184 176.870 -0.228 0.000 1.004 220 L CA -2.231 52.547 54.840 -0.103 0.000 0.820 220 L CB 1.595 43.598 42.059 -0.093 0.000 1.247 220 L HN 0.223 nan 8.230 nan 0.000 0.416 221 P HA 0.162 nan 4.420 nan 0.000 0.279 221 P C -1.169 175.969 177.300 -0.271 0.000 1.239 221 P CA -0.215 62.558 63.100 -0.544 0.000 0.789 221 P CB 1.562 32.616 31.700 -1.077 0.000 0.933 222 V N 4.072 123.930 119.914 -0.092 0.000 2.266 222 V HA 0.195 4.315 4.120 -0.000 0.000 0.271 222 V C 0.816 176.878 176.094 -0.054 0.000 1.032 222 V CA -0.760 61.539 62.300 -0.002 0.000 0.806 222 V CB 0.554 32.519 31.823 0.235 0.000 1.052 222 V HN 0.547 nan 8.190 nan 0.000 0.449 223 K N 2.974 123.324 120.400 -0.083 0.000 2.448 223 K HA 0.368 4.688 4.320 -0.000 0.000 0.278 223 K C 0.343 176.917 176.600 -0.043 0.000 1.009 223 K CA 0.299 56.551 56.287 -0.058 0.000 0.995 223 K CB 0.775 33.251 32.500 -0.041 0.000 0.917 223 K HN 0.791 nan 8.250 nan 0.000 0.481 224 G N 3.701 112.482 108.800 -0.032 0.000 2.666 224 G HA2 0.286 4.246 3.960 -0.000 0.000 0.303 224 G HA3 0.286 4.246 3.960 -0.000 0.000 0.303 224 G C -1.377 173.486 174.900 -0.061 0.000 1.412 224 G CA -0.597 44.476 45.100 -0.046 0.000 0.979 224 G HN 0.662 nan 8.290 nan 0.000 0.507 225 E N 0.398 120.530 120.200 -0.113 0.000 2.214 225 E HA 0.634 4.984 4.350 -0.000 0.000 0.274 225 E C -0.683 175.723 176.600 -0.324 0.000 0.977 225 E CA -0.451 55.842 56.400 -0.179 0.000 0.827 225 E CB 2.143 31.767 29.700 -0.128 0.000 1.130 225 E HN 0.460 nan 8.360 nan 0.000 0.394 226 C N 1.579 120.536 119.300 -0.572 0.000 3.171 226 C HA 0.723 5.183 4.460 -0.000 0.000 0.308 226 C C -1.541 172.855 174.990 -0.990 0.000 1.334 226 C CA -0.741 57.760 59.018 -0.863 0.000 1.473 226 C CB 0.890 27.851 27.740 -1.298 0.000 1.866 226 C HN 0.756 nan 8.230 nan 0.000 0.465 227 L N 0.399 121.129 121.223 -0.822 0.000 2.479 227 L HA 0.999 5.339 4.340 -0.000 0.000 0.255 227 L C -0.446 176.271 176.870 -0.256 0.000 1.026 227 L CA -0.245 54.308 54.840 -0.479 0.000 0.842 227 L CB 1.726 43.679 42.059 -0.178 0.000 1.444 227 L HN 0.716 nan 8.230 nan 0.000 0.409 228 S N 0.037 115.754 115.700 0.028 0.000 2.548 228 S HA 0.963 5.433 4.470 -0.000 0.000 0.286 228 S C -0.464 174.112 174.600 -0.041 0.000 1.098 228 S CA -0.147 58.083 58.200 0.049 0.000 0.930 228 S CB 1.674 64.962 63.200 0.146 0.000 1.070 228 S HN 1.694 nan 8.310 nan 0.000 0.480 229 V N -1.776 118.081 119.914 -0.095 0.000 3.001 229 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 229 V C -1.443 174.562 176.094 -0.148 0.000 1.099 229 V CA -1.436 60.827 62.300 -0.062 0.000 0.989 229 V CB 0.916 32.748 31.823 0.014 0.000 1.040 229 V HN 0.997 nan 8.190 nan 0.000 0.434 230 W N 1.825 123.147 121.300 0.038 0.000 2.322 230 W HA 0.505 5.165 4.660 -0.000 0.000 0.307 230 W C 0.559 177.085 176.519 0.011 0.000 1.220 230 W CA 0.118 57.479 57.345 0.027 0.000 1.210 230 W CB 0.849 30.323 29.460 0.023 0.000 1.223 230 W HN 0.760 nan 8.180 nan 0.000 0.511 231 N N 2.978 121.813 118.700 0.225 0.000 2.918 231 N HA 0.040 4.780 4.740 -0.000 0.000 0.247 231 N C 0.122 175.711 175.510 0.132 0.000 1.117 231 N CA 0.128 53.253 53.050 0.125 0.000 1.005 231 N CB 0.142 38.667 38.487 0.064 0.000 1.297 231 N HN 0.318 nan 8.380 nan 0.000 0.513 232 D N 0.667 121.138 120.400 0.118 0.000 2.349 232 D HA 0.020 4.660 4.640 -0.000 0.000 0.215 232 D C -0.013 176.299 176.300 0.020 0.000 1.016 232 D CA 0.499 54.541 54.000 0.071 0.000 0.870 232 D CB 0.586 41.410 40.800 0.039 0.000 0.917 232 D HN 0.532 nan 8.370 nan 0.000 0.524 233 D N -0.135 120.260 120.400 -0.008 0.000 2.482 233 D HA 0.137 4.777 4.640 -0.000 0.000 0.251 233 D C 1.124 177.364 176.300 -0.101 0.000 1.073 233 D CA -0.006 53.966 54.000 -0.045 0.000 0.892 233 D CB 1.552 42.320 40.800 -0.052 0.000 1.202 233 D HN 0.300 nan 8.370 nan 0.000 0.496 234 I N -0.798 119.678 120.570 -0.156 0.000 2.693 234 I HA 0.541 4.711 4.170 -0.000 0.000 0.303 234 I C -2.732 173.321 176.117 -0.107 0.000 1.025 234 I CA -2.427 58.707 61.300 -0.276 0.000 1.086 234 I CB 2.572 40.144 38.000 -0.714 0.000 1.268 234 I HN -0.354 nan 8.210 nan 0.000 0.440 235 P HA 0.310 nan 4.420 nan 0.000 0.276 235 P C -1.158 176.187 177.300 0.075 0.000 1.230 235 P CA -0.157 62.975 63.100 0.054 0.000 0.776 235 P CB 1.607 33.369 31.700 0.104 0.000 0.888 236 L N 2.938 124.210 121.223 0.082 0.000 2.676 236 L HA 0.269 4.609 4.340 -0.000 0.000 0.262 236 L C 0.509 177.448 176.870 0.116 0.000 0.965 236 L CA 0.225 55.126 54.840 0.102 0.000 0.920 236 L CB 1.337 43.445 42.059 0.081 0.000 1.260 236 L HN 0.250 nan 8.230 nan 0.000 0.422 237 T N 1.379 116.007 114.554 0.122 0.000 3.033 237 T HA 0.225 4.575 4.350 -0.000 0.000 0.248 237 T C 0.530 175.324 174.700 0.156 0.000 1.040 237 T CA 0.529 62.722 62.100 0.154 0.000 1.133 237 T CB 0.136 69.066 68.868 0.103 0.000 0.895 237 T HN 0.357 nan 8.240 nan 0.000 0.465 238 K N 1.753 122.208 120.400 0.092 0.000 2.098 238 K HA 0.460 4.780 4.320 -0.000 0.000 0.258 238 K C -0.393 176.263 176.600 0.093 0.000 0.973 238 K CA -0.346 55.971 56.287 0.050 0.000 0.898 238 K CB 1.155 33.587 32.500 -0.115 0.000 1.057 238 K HN -0.022 nan 8.250 nan 0.000 0.447 239 T N 2.534 117.144 114.554 0.092 0.000 2.901 239 T HA 0.196 4.546 4.350 -0.000 0.000 0.301 239 T C 0.040 174.862 174.700 0.203 0.000 1.012 239 T CA -0.266 61.911 62.100 0.129 0.000 1.135 239 T CB 0.158 69.102 68.868 0.126 0.000 0.936 239 T HN 0.226 nan 8.240 nan 0.000 0.539 240 L N 3.318 124.678 121.223 0.229 0.000 2.309 240 L HA 0.595 4.935 4.340 -0.000 0.000 0.282 240 L C -0.799 176.277 176.870 0.342 0.000 1.036 240 L CA -1.004 54.004 54.840 0.280 0.000 0.806 240 L CB 0.940 43.131 42.059 0.220 0.000 1.220 240 L HN 0.637 nan 8.230 nan 0.000 0.429 241 Y N 2.821 123.266 120.300 0.242 0.000 2.492 241 Y HA 0.535 5.085 4.550 -0.000 0.000 0.346 241 Y C -0.839 175.263 175.900 0.337 0.000 0.997 241 Y CA -0.573 57.684 58.100 0.261 0.000 1.025 241 Y CB 1.628 40.215 38.460 0.211 0.000 1.263 241 Y HN 0.578 nan 8.280 nan 0.000 0.454 242 H N 4.662 123.662 119.070 -0.116 0.000 3.153 242 H HA 0.153 4.709 4.556 -0.000 0.000 0.323 242 H C -1.143 174.118 175.328 -0.112 0.000 1.096 242 H CA -0.360 55.733 56.048 0.075 0.000 1.385 242 H CB 1.589 31.503 29.762 0.254 0.000 2.027 242 H HN 0.782 nan 8.280 nan 0.000 0.499 243 D N 4.062 124.106 120.400 -0.595 0.000 2.704 243 D HA -0.217 4.423 4.640 -0.000 0.000 0.232 243 D C 0.951 177.073 176.300 -0.296 0.000 1.183 243 D CA 2.033 55.752 54.000 -0.469 0.000 0.647 243 D CB -1.359 39.031 40.800 -0.684 0.000 1.013 243 D HN 1.073 nan 8.370 nan 0.000 0.415 244 A N -2.004 120.649 122.820 -0.278 0.000 3.153 244 A HA -0.317 4.003 4.320 -0.000 0.000 0.265 244 A C 0.986 178.399 177.584 -0.285 0.000 1.212 244 A CA 1.334 53.252 52.037 -0.198 0.000 1.018 244 A CB -2.107 16.894 19.000 0.000 0.000 1.130 244 A HN 0.687 nan 8.150 nan 0.000 0.873 245 C N -1.091 117.935 119.300 -0.456 0.000 2.470 245 C HA 0.908 5.368 4.460 -0.000 0.000 0.341 245 C C -0.085 174.660 174.990 -0.408 0.000 1.190 245 C CA 0.003 58.755 59.018 -0.444 0.000 1.904 245 C CB 0.990 28.521 27.740 -0.349 0.000 2.354 245 C HN 1.091 nan 8.230 nan 0.000 0.509 246 Y N -1.310 118.863 120.300 -0.211 0.000 2.656 246 Y HA 0.829 5.379 4.550 -0.000 0.000 0.334 246 Y C -1.282 174.595 175.900 -0.038 0.000 1.179 246 Y CA -1.639 56.405 58.100 -0.093 0.000 1.050 246 Y CB 0.667 39.128 38.460 0.001 0.000 1.308 246 Y HN 0.482 nan 8.280 nan 0.000 0.456 247 I N 2.538 123.220 120.570 0.188 0.000 2.512 247 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 247 I C -1.403 174.783 176.117 0.114 0.000 1.069 247 I CA -1.024 60.338 61.300 0.104 0.000 1.056 247 I CB 2.180 40.216 38.000 0.060 0.000 1.229 247 I HN 0.502 nan 8.210 nan 0.000 0.429 248 V N 7.779 127.723 119.914 0.050 0.000 2.444 248 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 248 V C -2.384 173.606 176.094 -0.175 0.000 1.022 248 V CA -1.703 60.528 62.300 -0.115 0.000 0.850 248 V CB 1.906 33.575 31.823 -0.258 0.000 0.992 248 V HN 0.501 nan 8.190 nan 0.000 0.426 249 P HA 0.409 nan 4.420 nan 0.000 0.292 249 P C -0.653 176.592 177.300 -0.092 0.000 1.326 249 P CA -0.486 62.565 63.100 -0.082 0.000 0.787 249 P CB 0.927 32.629 31.700 0.002 0.000 0.903 250 R N 2.940 123.437 120.500 -0.005 0.000 2.500 250 R HA 0.202 4.542 4.340 -0.000 0.000 0.277 250 R C 1.410 177.825 176.300 0.191 0.000 1.026 250 R CA -0.604 55.558 56.100 0.103 0.000 1.058 250 R CB 1.140 31.447 30.300 0.012 0.000 1.078 250 R HN 0.499 nan 8.270 nan 0.000 0.509 251 K N -0.345 120.203 120.400 0.248 0.000 2.632 251 K HA -0.012 4.308 4.320 -0.000 0.000 0.196 251 K C 0.962 177.626 176.600 0.107 0.000 1.023 251 K CA 0.612 57.006 56.287 0.177 0.000 1.098 251 K CB 0.095 32.661 32.500 0.110 0.000 0.862 251 K HN 0.448 nan 8.250 nan 0.000 0.504 252 S N -0.479 115.285 115.700 0.105 0.000 2.497 252 S HA 0.231 4.701 4.470 -0.000 0.000 0.218 252 S C 1.517 176.243 174.600 0.209 0.000 1.023 252 S CA 0.185 58.462 58.200 0.128 0.000 0.913 252 S CB 0.283 63.534 63.200 0.085 0.000 0.800 252 S HN 0.522 nan 8.310 nan 0.000 0.505 253 G N 1.185 110.081 108.800 0.161 0.000 2.184 253 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.206 253 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.206 253 G C 0.127 175.118 174.900 0.152 0.000 0.995 253 G CA -0.350 44.875 45.100 0.209 0.000 0.651 253 G HN 0.519 nan 8.290 nan 0.000 0.511 254 R N -0.139 120.319 120.500 -0.070 0.000 2.582 254 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 254 R C 0.185 176.409 176.300 -0.126 0.000 1.078 254 R CA -0.118 55.803 56.100 -0.297 0.000 1.127 254 R CB 0.558 30.561 30.300 -0.494 0.000 1.038 254 R HN 0.242 nan 8.270 nan 0.000 0.500 255 L N 1.977 123.129 121.223 -0.119 0.000 2.346 255 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 255 L C -0.627 176.222 176.870 -0.035 0.000 1.006 255 L CA -1.082 53.724 54.840 -0.057 0.000 0.817 255 L CB 2.018 44.062 42.059 -0.025 0.000 1.272 255 L HN 0.275 nan 8.230 nan 0.000 0.421 256 V N 3.754 123.671 119.914 0.005 0.000 2.398 256 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 256 V C -0.193 175.943 176.094 0.068 0.000 1.026 256 V CA -0.490 61.871 62.300 0.102 0.000 0.868 256 V CB 2.167 34.092 31.823 0.170 0.000 0.982 256 V HN 0.448 nan 8.190 nan 0.000 0.443 257 V N 4.032 123.920 119.914 -0.044 0.000 2.577 257 V HA 0.992 5.112 4.120 -0.000 0.000 0.303 257 V C 0.334 176.203 176.094 -0.375 0.000 1.042 257 V CA -0.021 62.165 62.300 -0.190 0.000 0.872 257 V CB 1.469 33.188 31.823 -0.173 0.000 0.998 257 V HN 1.053 nan 8.190 nan 0.000 0.423 258 G N 2.431 110.797 108.800 -0.724 0.000 2.550 258 G HA2 0.946 4.906 3.960 -0.000 0.000 0.293 258 G HA3 0.946 4.906 3.960 -0.000 0.000 0.293 258 G C -1.443 172.821 174.900 -1.060 0.000 1.402 258 G CA 0.031 44.676 45.100 -0.759 0.000 0.784 258 G HN 1.279 nan 8.290 nan 0.000 0.482 259 A N -0.809 121.667 122.820 -0.574 0.000 2.609 259 A HA 0.928 5.248 4.320 -0.000 0.000 0.291 259 A C 0.172 177.640 177.584 -0.192 0.000 1.096 259 A CA 0.289 52.147 52.037 -0.300 0.000 0.684 259 A CB 0.950 19.884 19.000 -0.111 0.000 1.282 259 A HN 2.010 nan 8.150 nan 0.000 0.412 260 T N -0.950 113.514 114.554 -0.150 0.000 2.788 260 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 260 T C 0.104 174.760 174.700 -0.072 0.000 0.984 260 T CA -0.351 61.685 62.100 -0.107 0.000 0.972 260 T CB 0.480 69.291 68.868 -0.095 0.000 1.039 260 T HN 0.518 nan 8.240 nan 0.000 0.530 261 M N 1.972 121.542 119.600 -0.049 0.000 2.031 261 M HA 0.305 4.785 4.480 -0.000 0.000 0.273 261 M C -0.971 175.323 176.300 -0.011 0.000 0.904 261 M CA -0.565 54.724 55.300 -0.019 0.000 0.963 261 M CB 1.818 34.423 32.600 0.009 0.000 1.707 261 M HN 0.583 nan 8.290 nan 0.000 0.427 262 K N 3.687 124.076 120.400 -0.018 0.000 2.473 262 K HA 0.477 4.797 4.320 -0.000 0.000 0.246 262 K C -2.843 173.739 176.600 -0.030 0.000 1.011 262 K CA -1.555 54.720 56.287 -0.021 0.000 0.984 262 K CB 1.760 34.246 32.500 -0.024 0.000 1.250 262 K HN 0.222 nan 8.250 nan 0.000 0.454 263 P HA 0.116 nan 4.420 nan 0.000 0.280 263 P C 0.768 178.033 177.300 -0.058 0.000 1.244 263 P CA 0.378 63.454 63.100 -0.040 0.000 0.784 263 P CB 1.092 32.782 31.700 -0.017 0.000 0.913 264 G N 1.604 110.332 108.800 -0.120 0.000 2.175 264 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 264 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 264 G C -0.033 174.848 174.900 -0.032 0.000 0.982 264 G CA -0.091 44.966 45.100 -0.071 0.000 0.641 264 G HN 0.639 nan 8.290 nan 0.000 0.527 265 D N -0.447 119.904 120.400 -0.081 0.000 2.280 265 D HA 0.437 5.077 4.640 -0.000 0.000 0.243 265 D C 0.597 176.848 176.300 -0.080 0.000 1.129 265 D CA -0.654 53.347 54.000 0.002 0.000 0.848 265 D CB 0.443 41.246 40.800 0.004 0.000 1.107 265 D HN 0.273 nan 8.370 nan 0.000 0.471 266 W N 2.073 123.392 121.300 0.032 0.000 3.278 266 W HA 0.082 4.742 4.660 -0.000 0.000 0.308 266 W C 1.008 177.575 176.519 0.079 0.000 1.253 266 W CA -0.345 57.026 57.345 0.042 0.000 1.759 266 W CB -0.002 29.491 29.460 0.056 0.000 1.093 266 W HN 0.286 nan 8.180 nan 0.000 0.648 267 S N 0.180 116.026 115.700 0.243 0.000 2.564 267 S HA 0.160 4.630 4.470 -0.000 0.000 0.278 267 S C 0.473 175.173 174.600 0.167 0.000 1.333 267 S CA -0.301 58.015 58.200 0.193 0.000 1.048 267 S CB 1.389 64.673 63.200 0.140 0.000 0.900 267 S HN 0.326 nan 8.310 nan 0.000 0.505 268 E N 0.685 120.994 120.200 0.182 0.000 2.548 268 E HA 0.146 4.496 4.350 -0.000 0.000 0.206 268 E C -0.307 176.393 176.600 0.168 0.000 1.005 268 E CA -0.140 56.368 56.400 0.180 0.000 0.951 268 E CB 0.697 30.529 29.700 0.220 0.000 1.035 268 E HN 0.874 nan 8.360 nan 0.000 0.470 269 T N -1.297 113.349 114.554 0.153 0.000 2.876 269 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 269 T C -2.910 171.873 174.700 0.138 0.000 1.014 269 T CA -2.654 59.549 62.100 0.171 0.000 0.986 269 T CB 1.967 70.940 68.868 0.175 0.000 1.021 269 T HN -0.278 nan 8.240 nan 0.000 0.458 270 P HA 0.354 nan 4.420 nan 0.000 0.271 270 P C -0.530 176.779 177.300 0.014 0.000 1.216 270 P CA -0.194 62.946 63.100 0.067 0.000 0.771 270 P CB 0.380 32.124 31.700 0.074 0.000 0.864 271 D N 0.882 121.274 120.400 -0.013 0.000 2.383 271 D HA 0.092 4.732 4.640 -0.000 0.000 0.248 271 D C 1.316 177.571 176.300 -0.075 0.000 1.170 271 D CA -0.400 53.580 54.000 -0.033 0.000 0.977 271 D CB 0.558 41.346 40.800 -0.021 0.000 1.120 271 D HN 0.204 nan 8.370 nan 0.000 0.481 272 L N 0.736 121.912 121.223 -0.078 0.000 2.023 272 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 272 L C 2.079 178.898 176.870 -0.085 0.000 1.073 272 L CA 1.851 56.632 54.840 -0.099 0.000 0.745 272 L CB -0.657 41.351 42.059 -0.086 0.000 0.900 272 L HN 0.527 nan 8.230 nan 0.000 0.435 273 G N -0.761 108.001 108.800 -0.064 0.000 2.469 273 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 273 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 273 G C 1.430 176.290 174.900 -0.068 0.000 1.136 273 G CA 0.738 45.803 45.100 -0.058 0.000 0.759 273 G HN 0.587 nan 8.290 nan 0.000 0.562 274 G N 0.688 109.446 108.800 -0.070 0.000 2.404 274 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 274 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 274 G C 1.803 176.640 174.900 -0.105 0.000 1.174 274 G CA 0.654 45.705 45.100 -0.081 0.000 0.780 274 G HN 0.416 nan 8.290 nan 0.000 0.537 275 L N 0.191 121.346 121.223 -0.113 0.000 2.083 275 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 275 L C 2.770 179.570 176.870 -0.116 0.000 1.083 275 L CA 1.376 56.139 54.840 -0.130 0.000 0.752 275 L CB -0.374 41.593 42.059 -0.154 0.000 0.899 275 L HN 0.365 nan 8.230 nan 0.000 0.433 276 E N 0.260 120.400 120.200 -0.101 0.000 2.085 276 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 276 E C 2.228 178.776 176.600 -0.087 0.000 0.994 276 E CA 1.796 58.144 56.400 -0.086 0.000 0.801 276 E CB 0.087 29.744 29.700 -0.072 0.000 0.743 276 E HN 0.525 nan 8.360 nan 0.000 0.453 277 S N -0.600 115.045 115.700 -0.092 0.000 2.436 277 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 277 S C 2.056 176.585 174.600 -0.117 0.000 1.014 277 S CA 0.756 58.899 58.200 -0.095 0.000 0.950 277 S CB 0.010 63.157 63.200 -0.087 0.000 0.784 277 S HN 0.133 nan 8.310 nan 0.000 0.504 278 V N 2.033 121.865 119.914 -0.137 0.000 2.427 278 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 278 V C 2.595 178.600 176.094 -0.148 0.000 1.051 278 V CA 2.183 64.380 62.300 -0.171 0.000 1.048 278 V CB -0.736 30.963 31.823 -0.208 0.000 0.666 278 V HN 0.483 nan 8.190 nan 0.000 0.456 279 M N -0.622 118.907 119.600 -0.118 0.000 2.132 279 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 279 M C 2.287 178.539 176.300 -0.079 0.000 1.065 279 M CA 1.852 57.097 55.300 -0.091 0.000 1.122 279 M CB -0.484 32.072 32.600 -0.074 0.000 1.365 279 M HN 0.142 nan 8.290 nan 0.000 0.411 280 K N 0.577 120.929 120.400 -0.081 0.000 2.009 280 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 280 K C 2.073 178.622 176.600 -0.084 0.000 1.049 280 K CA 1.746 57.989 56.287 -0.073 0.000 0.929 280 K CB -0.020 32.437 32.500 -0.073 0.000 0.714 280 K HN -0.052 nan 8.250 nan 0.000 0.440 281 K N 0.555 120.893 120.400 -0.103 0.000 2.026 281 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 281 K C 1.767 178.307 176.600 -0.100 0.000 1.048 281 K CA 1.649 57.867 56.287 -0.116 0.000 0.929 281 K CB -0.521 31.896 32.500 -0.138 0.000 0.713 281 K HN 0.230 nan 8.250 nan 0.000 0.439 282 A N 0.913 123.673 122.820 -0.101 0.000 1.917 282 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 282 A C 1.993 179.560 177.584 -0.030 0.000 1.182 282 A CA 2.209 54.203 52.037 -0.072 0.000 0.633 282 A CB -0.565 18.385 19.000 -0.084 0.000 0.819 282 A HN 0.424 nan 8.150 nan 0.000 0.448 283 K N -0.710 119.670 120.400 -0.034 0.000 2.209 283 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 283 K C 2.162 178.763 176.600 0.000 0.000 1.048 283 K CA 1.653 57.934 56.287 -0.010 0.000 0.940 283 K CB -0.310 32.180 32.500 -0.018 0.000 0.729 283 K HN 0.770 nan 8.250 nan 0.000 0.451 284 T N -1.253 113.279 114.554 -0.037 0.000 2.951 284 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 284 T C 1.838 176.561 174.700 0.037 0.000 1.073 284 T CA 0.883 62.945 62.100 -0.064 0.000 1.134 284 T CB -0.057 68.678 68.868 -0.221 0.000 0.884 284 T HN 0.055 nan 8.240 nan 0.000 0.479 285 M N -0.226 119.420 119.600 0.077 0.000 2.357 285 M HA 0.393 4.873 4.480 -0.000 0.000 0.266 285 M C 0.371 176.769 176.300 0.164 0.000 1.095 285 M CA 0.591 56.020 55.300 0.214 0.000 1.156 285 M CB 0.380 33.083 32.600 0.171 0.000 1.365 285 M HN 0.193 nan 8.290 nan 0.000 0.447 286 L N 0.314 121.600 121.223 0.106 0.000 2.470 286 L HA 0.366 4.706 4.340 -0.000 0.000 0.256 286 L C -2.312 174.608 176.870 0.084 0.000 1.357 286 L CA -1.566 53.336 54.840 0.103 0.000 0.902 286 L CB 0.863 42.976 42.059 0.090 0.000 1.121 286 L HN -0.188 nan 8.230 nan 0.000 0.507 287 P HA -0.242 nan 4.420 nan 0.000 0.218 287 P C 1.457 178.797 177.300 0.066 0.000 1.154 287 P CA 2.074 65.217 63.100 0.072 0.000 0.872 287 P CB 0.245 31.993 31.700 0.080 0.000 0.790 288 A N -1.059 121.814 122.820 0.089 0.000 2.131 288 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 288 A C 2.148 179.746 177.584 0.024 0.000 1.158 288 A CA 0.912 52.985 52.037 0.059 0.000 0.665 288 A CB -1.666 17.359 19.000 0.041 0.000 0.795 288 A HN 0.197 nan 8.150 nan 0.000 0.460 289 I N -0.619 119.966 120.570 0.025 0.000 2.454 289 I HA -0.328 3.842 4.170 -0.000 0.000 0.254 289 I C 2.393 178.517 176.117 0.013 0.000 1.156 289 I CA 1.304 62.612 61.300 0.014 0.000 1.433 289 I CB -0.206 37.799 38.000 0.008 0.000 1.082 289 I HN 0.483 nan 8.210 nan 0.000 0.432 290 Q N 0.534 120.343 119.800 0.015 0.000 2.156 290 Q HA -0.260 4.080 4.340 -0.000 0.000 0.211 290 Q C 1.080 177.091 176.000 0.018 0.000 0.995 290 Q CA 1.988 57.799 55.803 0.013 0.000 0.877 290 Q CB -0.167 28.581 28.738 0.016 0.000 0.920 290 Q HN 0.521 nan 8.270 nan 0.000 0.416 291 N N -0.826 117.887 118.700 0.021 0.000 2.268 291 N HA 0.134 4.874 4.740 -0.000 0.000 0.204 291 N C -0.420 175.109 175.510 0.033 0.000 1.124 291 N CA 0.311 53.376 53.050 0.024 0.000 0.838 291 N CB 0.454 38.954 38.487 0.021 0.000 0.994 291 N HN 0.253 nan 8.380 nan 0.000 0.489 292 M N 1.261 120.884 119.600 0.040 0.000 2.209 292 M HA 0.180 4.660 4.480 -0.000 0.000 0.355 292 M C 0.221 176.575 176.300 0.090 0.000 1.171 292 M CA -0.649 54.691 55.300 0.066 0.000 1.069 292 M CB 1.437 34.074 32.600 0.062 0.000 1.622 292 M HN -0.053 nan 8.290 nan 0.000 0.459 293 K N 2.098 122.577 120.400 0.131 0.000 2.416 293 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 293 K C -0.709 176.014 176.600 0.205 0.000 1.037 293 K CA -0.604 55.779 56.287 0.159 0.000 0.995 293 K CB 0.130 32.728 32.500 0.163 0.000 0.938 293 K HN 0.371 nan 8.250 nan 0.000 0.475 294 V N 3.350 123.356 119.914 0.153 0.000 2.763 294 V HA -0.100 4.020 4.120 -0.000 0.000 0.306 294 V C 0.957 177.172 176.094 0.201 0.000 1.059 294 V CA 0.489 62.876 62.300 0.144 0.000 1.138 294 V CB 0.954 32.850 31.823 0.122 0.000 0.940 294 V HN 1.063 nan 8.190 nan 0.000 0.489 295 D N 3.236 123.720 120.400 0.141 0.000 3.012 295 D HA 0.209 4.849 4.640 -0.000 0.000 0.284 295 D C 0.708 177.086 176.300 0.130 0.000 1.259 295 D CA 0.386 54.465 54.000 0.132 0.000 1.036 295 D CB 0.641 41.340 40.800 -0.170 0.000 1.167 295 D HN 0.569 nan 8.370 nan 0.000 0.429 296 R N -1.194 119.387 120.500 0.136 0.000 2.739 296 R HA 0.494 4.834 4.340 -0.000 0.000 0.271 296 R C -1.409 175.044 176.300 0.255 0.000 1.010 296 R CA -0.879 55.287 56.100 0.109 0.000 0.897 296 R CB 2.020 32.368 30.300 0.080 0.000 1.236 296 R HN 0.144 nan 8.270 nan 0.000 0.466 297 F N -0.566 119.526 119.950 0.235 0.000 2.565 297 F HA 0.872 5.399 4.527 -0.000 0.000 0.313 297 F C -1.060 174.895 175.800 0.258 0.000 1.091 297 F CA -1.022 57.021 58.000 0.071 0.000 0.915 297 F CB 1.147 40.138 39.000 -0.015 0.000 1.208 297 F HN 0.711 nan 8.300 nan 0.000 0.453 298 W N 1.737 123.099 121.300 0.103 0.000 2.959 298 W HA 0.917 5.577 4.660 -0.000 0.000 0.358 298 W C -2.001 174.562 176.519 0.074 0.000 1.228 298 W CA -1.559 55.811 57.345 0.042 0.000 1.183 298 W CB 0.962 30.392 29.460 -0.050 0.000 1.467 298 W HN 0.917 nan 8.180 nan 0.000 0.578 299 A N 0.696 123.698 122.820 0.304 0.000 2.594 299 A HA 0.990 5.310 4.320 -0.000 0.000 0.291 299 A C -0.664 177.071 177.584 0.251 0.000 1.105 299 A CA -0.354 51.786 52.037 0.172 0.000 0.694 299 A CB 1.265 20.328 19.000 0.105 0.000 1.291 299 A HN 2.041 nan 8.150 nan 0.000 0.410 300 G N -0.874 108.028 108.800 0.170 0.000 2.660 300 G HA2 0.575 4.535 3.960 -0.000 0.000 0.290 300 G HA3 0.575 4.535 3.960 -0.000 0.000 0.290 300 G C -1.706 173.235 174.900 0.067 0.000 1.432 300 G CA -0.705 44.487 45.100 0.154 0.000 0.807 300 G HN 0.823 nan 8.290 nan 0.000 0.485 301 L N 1.379 122.621 121.223 0.031 0.000 2.264 301 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 301 L C 0.583 177.399 176.870 -0.091 0.000 1.039 301 L CA -0.753 54.031 54.840 -0.093 0.000 0.829 301 L CB 1.114 43.031 42.059 -0.237 0.000 1.211 301 L HN 0.349 nan 8.230 nan 0.000 0.427 302 R N 4.201 124.659 120.500 -0.070 0.000 2.522 302 R HA 0.122 4.462 4.340 -0.000 0.000 0.284 302 R C -2.161 174.163 176.300 0.041 0.000 1.032 302 R CA -1.368 54.712 56.100 -0.032 0.000 1.049 302 R CB 0.131 30.336 30.300 -0.158 0.000 0.956 302 R HN 0.324 nan 8.270 nan 0.000 0.422 303 P HA 0.070 nan 4.420 nan 0.000 0.266 303 P C -0.218 177.275 177.300 0.322 0.000 1.586 303 P CA -0.145 63.052 63.100 0.161 0.000 1.088 303 P CB 0.858 32.656 31.700 0.163 0.000 1.584 304 G N 2.828 111.770 108.800 0.236 0.000 2.476 304 G HA2 0.543 4.503 3.960 -0.000 0.000 0.269 304 G HA3 0.543 4.503 3.960 -0.000 0.000 0.269 304 G C -0.146 174.708 174.900 -0.078 0.000 1.195 304 G CA -0.199 44.924 45.100 0.039 0.000 0.843 304 G HN 0.466 nan 8.290 nan 0.000 0.545 305 T N -1.581 112.814 114.554 -0.265 0.000 2.907 305 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 305 T C 1.109 175.616 174.700 -0.322 0.000 1.066 305 T CA -0.882 61.007 62.100 -0.352 0.000 1.012 305 T CB 2.161 70.736 68.868 -0.488 0.000 1.184 305 T HN 0.398 nan 8.240 nan 0.000 0.522 306 K N 0.500 120.737 120.400 -0.272 0.000 2.077 306 K HA -0.187 4.133 4.320 -0.000 0.000 0.213 306 K C 1.070 177.535 176.600 -0.224 0.000 1.051 306 K CA 2.429 58.588 56.287 -0.212 0.000 0.929 306 K CB -0.310 32.088 32.500 -0.169 0.000 0.715 306 K HN 0.840 nan 8.250 nan 0.000 0.451 307 D N -2.215 118.029 120.400 -0.259 0.000 2.402 307 D HA 0.135 4.775 4.640 -0.000 0.000 0.216 307 D C 0.926 177.058 176.300 -0.280 0.000 1.128 307 D CA 0.425 54.281 54.000 -0.240 0.000 0.833 307 D CB 0.728 41.395 40.800 -0.221 0.000 0.971 307 D HN 0.286 nan 8.370 nan 0.000 0.503 308 G N 0.035 108.625 108.800 -0.351 0.000 2.234 308 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 308 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 308 G C 0.240 174.949 174.900 -0.319 0.000 0.987 308 G CA 0.252 45.133 45.100 -0.366 0.000 0.625 308 G HN 0.361 nan 8.290 nan 0.000 0.532 309 K N 1.419 121.561 120.400 -0.430 0.000 2.098 309 K HA 0.529 4.849 4.320 -0.000 0.000 0.258 309 K C -2.330 173.950 176.600 -0.533 0.000 0.973 309 K CA -1.943 54.013 56.287 -0.552 0.000 0.898 309 K CB 2.003 34.169 32.500 -0.556 0.000 1.057 309 K HN 0.161 nan 8.250 nan 0.000 0.447 310 P HA 0.127 nan 4.420 nan 0.000 0.274 310 P C -0.904 176.108 177.300 -0.480 0.000 1.256 310 P CA -0.173 62.632 63.100 -0.492 0.000 0.795 310 P CB 0.265 31.517 31.700 -0.746 0.000 1.038 311 Y N 0.277 120.591 120.300 0.024 0.000 2.385 311 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 311 Y C 0.511 176.520 175.900 0.183 0.000 0.965 311 Y CA -0.426 57.748 58.100 0.124 0.000 1.180 311 Y CB 0.533 39.116 38.460 0.205 0.000 1.139 311 Y HN 0.017 nan 8.280 nan 0.000 0.502 312 I N 3.669 124.399 120.570 0.266 0.000 2.448 312 I HA 0.785 4.955 4.170 -0.000 0.000 0.281 312 I C 0.291 176.567 176.117 0.265 0.000 1.027 312 I CA -0.351 61.089 61.300 0.232 0.000 1.111 312 I CB 1.447 39.481 38.000 0.057 0.000 1.236 312 I HN 0.802 nan 8.210 nan 0.000 0.452 313 G N 5.038 114.008 108.800 0.284 0.000 2.352 313 G HA2 0.182 4.142 3.960 -0.000 0.000 0.283 313 G HA3 0.182 4.142 3.960 -0.000 0.000 0.283 313 G C -1.429 173.635 174.900 0.274 0.000 1.308 313 G CA -1.123 44.124 45.100 0.246 0.000 0.892 313 G HN 0.425 nan 8.290 nan 0.000 0.504 314 R N 0.093 120.733 120.500 0.233 0.000 2.459 314 R HA 0.350 4.690 4.340 -0.000 0.000 0.281 314 R C 0.020 176.514 176.300 0.322 0.000 1.050 314 R CA -0.843 55.402 56.100 0.242 0.000 1.055 314 R CB 0.720 31.130 30.300 0.183 0.000 1.045 314 R HN 0.602 nan 8.270 nan 0.000 0.495 315 H N 5.003 124.235 119.070 0.270 0.000 3.070 315 H HA -0.006 4.550 4.556 -0.000 0.000 0.313 315 H C -1.500 173.919 175.328 0.150 0.000 0.997 315 H CA -1.422 54.790 56.048 0.272 0.000 1.438 315 H CB 1.092 30.991 29.762 0.228 0.000 1.455 315 H HN 0.404 nan 8.280 nan 0.000 0.575 316 P HA -0.104 nan 4.420 nan 0.000 0.222 316 P C 0.639 178.087 177.300 0.248 0.000 1.147 316 P CA 1.016 64.241 63.100 0.209 0.000 0.790 316 P CB 0.568 32.329 31.700 0.102 0.000 0.780 317 E N -0.756 119.696 120.200 0.420 0.000 2.452 317 E HA 0.049 4.399 4.350 -0.000 0.000 0.197 317 E C 0.124 176.736 176.600 0.020 0.000 1.022 317 E CA 0.462 56.966 56.400 0.172 0.000 0.890 317 E CB 0.271 30.051 29.700 0.132 0.000 0.918 317 E HN 0.224 nan 8.360 nan 0.000 0.496 318 D N 0.052 120.461 120.400 0.014 0.000 2.470 318 D HA 0.020 4.660 4.640 -0.000 0.000 0.233 318 D C 0.551 176.868 176.300 0.029 0.000 1.372 318 D CA -0.070 53.886 54.000 -0.074 0.000 0.994 318 D CB 1.067 41.696 40.800 -0.285 0.000 1.377 318 D HN -0.133 nan 8.370 nan 0.000 0.586 319 S N 3.013 118.741 115.700 0.048 0.000 2.555 319 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 319 S C 1.474 176.135 174.600 0.102 0.000 0.978 319 S CA 0.214 58.470 58.200 0.092 0.000 0.934 319 S CB 0.006 63.262 63.200 0.095 0.000 0.766 319 S HN 0.444 nan 8.310 nan 0.000 0.533 320 R N 0.181 120.691 120.500 0.017 0.000 2.235 320 R HA 0.299 4.639 4.340 -0.000 0.000 0.213 320 R C -0.103 176.197 176.300 0.001 0.000 1.059 320 R CA 0.591 56.666 56.100 -0.040 0.000 0.997 320 R CB -0.217 29.993 30.300 -0.150 0.000 0.884 320 R HN 0.452 nan 8.270 nan 0.000 0.462 321 I N 1.450 122.012 120.570 -0.014 0.000 2.362 321 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 321 I C -0.886 175.164 176.117 -0.113 0.000 0.994 321 I CA -0.691 60.544 61.300 -0.108 0.000 1.158 321 I CB 1.535 39.460 38.000 -0.125 0.000 1.315 321 I HN -0.153 nan 8.210 nan 0.000 0.451 322 L N 6.372 127.434 121.223 -0.268 0.000 2.341 322 L HA 0.623 4.963 4.340 -0.000 0.000 0.267 322 L C -0.954 175.634 176.870 -0.470 0.000 1.009 322 L CA -0.299 54.433 54.840 -0.179 0.000 0.819 322 L CB 1.544 43.591 42.059 -0.020 0.000 1.323 322 L HN 0.268 nan 8.230 nan 0.000 0.425 323 F N 0.499 120.472 119.950 0.038 0.000 2.546 323 F HA 0.786 5.313 4.527 -0.000 0.000 0.320 323 F C 0.112 176.023 175.800 0.185 0.000 1.076 323 F CA -0.736 57.308 58.000 0.072 0.000 0.928 323 F CB 2.199 41.259 39.000 0.100 0.000 1.189 323 F HN 0.393 nan 8.300 nan 0.000 0.465 324 A N 2.017 125.076 122.820 0.399 0.000 3.307 324 A HA 0.797 5.117 4.320 -0.000 0.000 0.289 324 A C -1.128 176.727 177.584 0.452 0.000 1.138 324 A CA -0.172 52.091 52.037 0.375 0.000 0.860 324 A CB 0.041 19.189 19.000 0.247 0.000 1.318 324 A HN 1.024 nan 8.150 nan 0.000 0.551 325 A N -0.513 122.629 122.820 0.537 0.000 2.539 325 A HA 0.863 5.183 4.320 -0.000 0.000 0.296 325 A C 0.647 178.566 177.584 0.558 0.000 1.073 325 A CA -0.110 52.239 52.037 0.519 0.000 0.700 325 A CB 1.029 20.272 19.000 0.404 0.000 1.296 325 A HN 2.275 nan 8.150 nan 0.000 0.405 326 G N 0.583 109.690 108.800 0.512 0.000 2.135 326 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.183 326 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.183 326 G C -0.324 174.697 174.900 0.201 0.000 1.004 326 G CA 0.136 45.493 45.100 0.428 0.000 0.677 326 G HN 1.257 nan 8.290 nan 0.000 0.512 327 H N 0.190 119.374 119.070 0.190 0.000 3.232 327 H HA 0.424 4.980 4.556 -0.000 0.000 0.254 327 H C 1.002 176.471 175.328 0.234 0.000 1.213 327 H CA -0.142 56.020 56.048 0.189 0.000 1.503 327 H CB 0.172 30.018 29.762 0.140 0.000 1.563 327 H HN 0.258 nan 8.280 nan 0.000 0.490 328 F N 3.037 123.089 119.950 0.170 0.000 1.979 328 F HA -0.076 4.451 4.527 -0.000 0.000 0.295 328 F C 1.550 177.422 175.800 0.120 0.000 1.222 328 F CA 1.466 59.536 58.000 0.117 0.000 1.165 328 F CB 0.192 39.244 39.000 0.086 0.000 0.968 328 F HN 0.331 nan 8.300 nan 0.000 0.493 329 R N 0.396 120.819 120.500 -0.128 0.000 2.388 329 R HA 0.112 4.452 4.340 -0.000 0.000 0.247 329 R C -0.216 176.070 176.300 -0.024 0.000 0.931 329 R CA 0.670 56.639 56.100 -0.219 0.000 1.082 329 R CB -0.471 29.695 30.300 -0.225 0.000 1.135 329 R HN 0.506 nan 8.270 nan 0.000 0.525 330 N N -2.083 116.667 118.700 0.084 0.000 2.390 330 N HA 0.022 4.762 4.740 -0.000 0.000 0.259 330 N C 0.960 176.546 175.510 0.128 0.000 1.395 330 N CA -0.106 52.990 53.050 0.077 0.000 0.852 330 N CB 0.192 38.707 38.487 0.045 0.000 1.371 330 N HN -0.003 nan 8.380 nan 0.000 0.491 331 G N 0.909 109.793 108.800 0.140 0.000 2.450 331 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 331 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 331 G C 1.138 176.039 174.900 0.001 0.000 1.130 331 G CA 0.951 46.089 45.100 0.063 0.000 0.760 331 G HN 0.258 nan 8.290 nan 0.000 0.557 332 I N 0.547 121.137 120.570 0.032 0.000 2.193 332 I HA -0.027 4.143 4.170 -0.000 0.000 0.240 332 I C 2.617 178.814 176.117 0.133 0.000 1.084 332 I CA 0.516 61.858 61.300 0.069 0.000 1.365 332 I CB -1.447 36.571 38.000 0.030 0.000 1.064 332 I HN 0.171 nan 8.210 nan 0.000 0.410 333 L N 1.178 122.429 121.223 0.047 0.000 2.013 333 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 333 L C 2.194 179.118 176.870 0.090 0.000 1.073 333 L CA 1.942 56.814 54.840 0.053 0.000 0.753 333 L CB -0.628 41.390 42.059 -0.067 0.000 0.890 333 L HN 0.150 nan 8.230 nan 0.000 0.432 334 L N -0.782 120.462 121.223 0.036 0.000 2.554 334 L HA 0.040 4.380 4.340 -0.000 0.000 0.226 334 L C 2.507 179.351 176.870 -0.043 0.000 1.137 334 L CA 0.445 55.275 54.840 -0.016 0.000 0.863 334 L CB -0.834 41.359 42.059 0.222 0.000 0.985 334 L HN 0.381 nan 8.230 nan 0.000 0.451 335 A N 1.314 124.120 122.820 -0.024 0.000 1.877 335 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 335 A C -0.089 177.451 177.584 -0.074 0.000 1.186 335 A CA 1.457 53.458 52.037 -0.060 0.000 0.620 335 A CB -1.538 17.462 19.000 -0.000 0.000 0.822 335 A HN 0.263 nan 8.150 nan 0.000 0.443 336 P HA -0.108 nan 4.420 nan 0.000 0.215 336 P C 1.763 178.898 177.300 -0.274 0.000 1.157 336 P CA 1.991 65.017 63.100 -0.123 0.000 0.863 336 P CB -0.127 31.377 31.700 -0.326 0.000 0.787 337 A N -1.081 121.510 122.820 -0.381 0.000 1.930 337 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 337 A C 2.220 179.781 177.584 -0.038 0.000 1.175 337 A CA 2.250 54.043 52.037 -0.408 0.000 0.627 337 A CB -1.895 16.499 19.000 -1.011 0.000 0.815 337 A HN 0.145 nan 8.150 nan 0.000 0.443 338 T N -0.177 114.404 114.554 0.044 0.000 2.708 338 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 338 T C 2.007 176.751 174.700 0.073 0.000 1.037 338 T CA 1.553 63.779 62.100 0.210 0.000 1.146 338 T CB -0.708 68.301 68.868 0.234 0.000 0.865 338 T HN 0.584 nan 8.240 nan 0.000 0.435 339 G N 1.177 109.954 108.800 -0.038 0.000 2.446 339 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 339 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 339 G C 1.844 176.608 174.900 -0.226 0.000 1.168 339 G CA 1.014 46.094 45.100 -0.033 0.000 0.771 339 G HN 0.588 nan 8.290 nan 0.000 0.551 340 A N 0.169 122.646 122.820 -0.571 0.000 1.933 340 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 340 A C 2.359 179.903 177.584 -0.066 0.000 1.175 340 A CA 1.702 53.461 52.037 -0.464 0.000 0.628 340 A CB -0.417 18.323 19.000 -0.433 0.000 0.814 340 A HN 0.422 nan 8.150 nan 0.000 0.444 341 L N -0.133 121.137 121.223 0.077 0.000 1.994 341 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 341 L C 2.147 179.090 176.870 0.121 0.000 1.071 341 L CA 1.672 56.624 54.840 0.186 0.000 0.745 341 L CB -0.458 41.791 42.059 0.317 0.000 0.892 341 L HN 0.317 nan 8.230 nan 0.000 0.431 342 I N -0.949 119.679 120.570 0.097 0.000 2.226 342 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 342 I C 2.734 178.869 176.117 0.030 0.000 1.100 342 I CA 1.698 63.040 61.300 0.071 0.000 1.374 342 I CB -1.504 36.537 38.000 0.068 0.000 1.057 342 I HN 0.386 nan 8.210 nan 0.000 0.413 343 S N 0.544 116.259 115.700 0.025 0.000 2.356 343 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 343 S C 1.700 176.301 174.600 0.002 0.000 1.032 343 S CA 1.722 59.930 58.200 0.014 0.000 1.005 343 S CB -0.154 63.082 63.200 0.060 0.000 0.867 343 S HN 0.364 nan 8.310 nan 0.000 0.449 344 D N 1.307 121.721 120.400 0.023 0.000 2.104 344 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 344 D C 1.993 178.309 176.300 0.027 0.000 0.994 344 D CA 1.005 55.025 54.000 0.033 0.000 0.830 344 D CB -0.528 40.309 40.800 0.062 0.000 0.959 344 D HN 0.375 nan 8.370 nan 0.000 0.452 345 L N 0.355 121.602 121.223 0.040 0.000 2.012 345 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 345 L C 2.552 179.418 176.870 -0.007 0.000 1.073 345 L CA 0.810 55.673 54.840 0.040 0.000 0.748 345 L CB -0.334 41.767 42.059 0.069 0.000 0.891 345 L HN 0.053 nan 8.230 nan 0.000 0.431 346 I N -0.777 119.748 120.570 -0.076 0.000 2.226 346 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 346 I C 2.273 178.279 176.117 -0.185 0.000 1.100 346 I CA 1.161 62.307 61.300 -0.256 0.000 1.374 346 I CB -0.135 37.633 38.000 -0.387 0.000 1.057 346 I HN 0.304 nan 8.210 nan 0.000 0.413 347 M N 0.079 119.627 119.600 -0.086 0.000 2.659 347 M HA -0.030 4.450 4.480 -0.000 0.000 0.243 347 M C 0.461 176.763 176.300 0.002 0.000 1.111 347 M CA 0.637 55.917 55.300 -0.033 0.000 1.070 347 M CB -1.183 31.410 32.600 -0.012 0.000 1.525 347 M HN 0.300 nan 8.290 nan 0.000 0.517 348 N N 1.024 119.729 118.700 0.010 0.000 2.741 348 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 348 N C -0.330 175.197 175.510 0.028 0.000 1.112 348 N CA 0.753 53.821 53.050 0.030 0.000 0.750 348 N CB -0.883 37.627 38.487 0.040 0.000 1.119 348 N HN 0.498 nan 8.380 nan 0.000 0.561 349 K N 0.986 121.402 120.400 0.026 0.000 2.120 349 K HA 0.193 4.513 4.320 -0.000 0.000 0.245 349 K C 0.601 177.218 176.600 0.028 0.000 1.024 349 K CA -0.251 56.052 56.287 0.026 0.000 0.906 349 K CB 0.901 33.418 32.500 0.029 0.000 1.051 349 K HN 0.127 nan 8.250 nan 0.000 0.491 350 E N 0.973 121.185 120.200 0.020 0.000 2.354 350 E HA 0.173 4.523 4.350 -0.000 0.000 0.269 350 E C -0.892 175.717 176.600 0.014 0.000 1.036 350 E CA -0.553 55.854 56.400 0.012 0.000 0.876 350 E CB 0.994 30.692 29.700 -0.003 0.000 1.009 350 E HN 0.340 nan 8.360 nan 0.000 0.416 351 V N 0.684 120.604 119.914 0.010 0.000 3.078 351 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 351 V C -0.291 175.769 176.094 -0.057 0.000 1.138 351 V CA -1.330 60.983 62.300 0.021 0.000 1.007 351 V CB 1.647 33.529 31.823 0.098 0.000 1.045 351 V HN 0.761 nan 8.190 nan 0.000 0.432 352 N N 1.184 119.788 118.700 -0.159 0.000 2.365 352 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 352 N C 0.749 176.143 175.510 -0.194 0.000 1.288 352 N CA 0.279 53.090 53.050 -0.398 0.000 0.869 352 N CB 0.759 38.559 38.487 -1.144 0.000 1.071 352 N HN 0.842 nan 8.380 nan 0.000 0.480 353 Q N 2.006 121.703 119.800 -0.172 0.000 2.398 353 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 353 Q C 0.476 176.450 176.000 -0.044 0.000 0.932 353 Q CA 0.886 56.648 55.803 -0.067 0.000 0.916 353 Q CB 0.367 29.068 28.738 -0.062 0.000 1.024 353 Q HN 0.676 nan 8.270 nan 0.000 0.504 354 D N -1.138 119.189 120.400 -0.122 0.000 2.123 354 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 354 D C 1.093 177.421 176.300 0.048 0.000 0.976 354 D CA 0.826 54.800 54.000 -0.044 0.000 0.831 354 D CB -0.106 40.645 40.800 -0.081 0.000 0.974 354 D HN 0.355 nan 8.370 nan 0.000 0.469 355 W N 0.942 122.181 121.300 -0.101 0.000 2.381 355 W HA -0.019 4.641 4.660 -0.000 0.000 0.301 355 W C 2.231 178.612 176.519 -0.231 0.000 1.205 355 W CA -0.172 57.032 57.345 -0.234 0.000 1.285 355 W CB -1.402 28.041 29.460 -0.028 0.000 1.133 355 W HN 0.022 nan 8.180 nan 0.000 0.521 356 L N -0.012 121.309 121.223 0.162 0.000 2.042 356 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 356 L C 2.756 179.662 176.870 0.059 0.000 1.076 356 L CA 2.261 57.176 54.840 0.125 0.000 0.749 356 L CB -1.307 40.819 42.059 0.113 0.000 0.893 356 L HN 0.115 nan 8.230 nan 0.000 0.432 357 H N -0.970 118.068 119.070 -0.055 0.000 2.357 357 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 357 H C 1.910 177.139 175.328 -0.165 0.000 1.082 357 H CA 1.273 57.273 56.048 -0.080 0.000 1.342 357 H CB 0.344 30.062 29.762 -0.073 0.000 1.389 357 H HN 0.436 nan 8.280 nan 0.000 0.511 358 A N 0.394 122.961 122.820 -0.422 0.000 1.969 358 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 358 A C 1.578 178.741 177.584 -0.702 0.000 1.169 358 A CA 0.920 52.550 52.037 -0.678 0.000 0.635 358 A CB -0.808 17.670 19.000 -0.870 0.000 0.810 358 A HN 0.421 nan 8.150 nan 0.000 0.445 359 F N 0.413 120.248 119.950 -0.192 0.000 2.684 359 F HA 0.197 4.724 4.527 -0.000 0.000 0.298 359 F C 1.117 176.884 175.800 -0.055 0.000 1.120 359 F CA -0.721 57.166 58.000 -0.189 0.000 1.332 359 F CB 0.134 39.004 39.000 -0.217 0.000 0.986 359 F HN 0.168 nan 8.300 nan 0.000 0.524 360 R N -0.140 120.377 120.500 0.028 0.000 2.637 360 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 360 R C 0.523 176.919 176.300 0.160 0.000 1.089 360 R CA -0.402 55.747 56.100 0.081 0.000 1.177 360 R CB 0.674 30.968 30.300 -0.010 0.000 1.091 360 R HN 0.088 nan 8.270 nan 0.000 0.540 361 I N 0.566 121.209 120.570 0.120 0.000 2.333 361 I HA -0.155 4.015 4.170 -0.000 0.000 0.246 361 I C 0.432 176.489 176.117 -0.100 0.000 1.106 361 I CA 1.233 62.538 61.300 0.009 0.000 1.411 361 I CB -0.382 37.569 38.000 -0.081 0.000 1.082 361 I HN 0.716 nan 8.210 nan 0.000 0.420 362 D N 3.177 123.542 120.400 -0.058 0.000 2.422 362 D HA 0.139 4.779 4.640 -0.000 0.000 0.227 362 D C -0.110 176.164 176.300 -0.043 0.000 1.190 362 D CA -0.132 53.828 54.000 -0.067 0.000 0.905 362 D CB 0.363 41.139 40.800 -0.040 0.000 1.034 362 D HN 0.190 nan 8.370 nan 0.000 0.507 363 R N 2.082 122.556 120.500 -0.042 0.000 2.740 363 R HA 0.633 4.973 4.340 -0.000 0.000 0.282 363 R C 0.120 176.389 176.300 -0.052 0.000 0.969 363 R CA -0.884 55.188 56.100 -0.046 0.000 0.918 363 R CB 2.528 32.805 30.300 -0.038 0.000 1.175 363 R HN 0.535 nan 8.270 nan 0.000 0.464 364 K N 0.000 120.370 120.400 -0.049 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 364 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543