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 1j9s_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PNLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.602 177.584 0.029 0.000 1.274 4 A CA 0.000 52.071 52.037 0.056 0.000 0.836 4 A CB 0.000 19.057 19.000 0.095 0.000 0.831 5 T N -0.260 114.297 114.554 0.004 0.000 2.847 5 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 5 T C 1.543 176.221 174.700 -0.036 0.000 0.984 5 T CA 0.283 62.377 62.100 -0.010 0.000 0.988 5 T CB 1.369 70.230 68.868 -0.011 0.000 1.040 5 T HN 2.035 nan 8.240 nan 0.000 0.528 6 A N 1.097 123.895 122.820 -0.038 0.000 1.917 6 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 6 A C 2.639 180.182 177.584 -0.069 0.000 1.182 6 A CA 2.202 54.204 52.037 -0.059 0.000 0.633 6 A CB -1.622 17.353 19.000 -0.042 0.000 0.819 6 A HN 1.269 nan 8.150 nan 0.000 0.448 7 A N -0.259 122.531 122.820 -0.049 0.000 1.877 7 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 7 A C 1.911 179.461 177.584 -0.057 0.000 1.186 7 A CA 1.707 53.715 52.037 -0.048 0.000 0.620 7 A CB -0.586 18.395 19.000 -0.032 0.000 0.822 7 A HN 0.661 nan 8.150 nan 0.000 0.443 8 E N -0.199 119.970 120.200 -0.052 0.000 2.051 8 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 8 E C 1.894 178.440 176.600 -0.091 0.000 0.991 8 E CA 1.380 57.750 56.400 -0.051 0.000 0.799 8 E CB -0.360 29.324 29.700 -0.027 0.000 0.748 8 E HN 0.704 nan 8.360 nan 0.000 0.449 9 I N 1.253 121.734 120.570 -0.147 0.000 2.226 9 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 9 I C 2.528 178.513 176.117 -0.219 0.000 1.100 9 I CA 0.950 62.081 61.300 -0.281 0.000 1.374 9 I CB -0.337 37.400 38.000 -0.439 0.000 1.057 9 I HN 0.084 nan 8.210 nan 0.000 0.413 10 A N 0.622 123.351 122.820 -0.152 0.000 2.019 10 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 10 A C 2.418 179.948 177.584 -0.091 0.000 1.164 10 A CA 1.629 53.596 52.037 -0.115 0.000 0.644 10 A CB -0.567 18.382 19.000 -0.085 0.000 0.805 10 A HN 0.443 nan 8.150 nan 0.000 0.449 11 A N -0.722 122.049 122.820 -0.080 0.000 2.123 11 A HA 0.381 4.701 4.320 -0.000 0.000 0.214 11 A C 0.958 178.508 177.584 -0.057 0.000 1.152 11 A CA -0.144 51.858 52.037 -0.059 0.000 0.728 11 A CB -0.333 18.640 19.000 -0.045 0.000 0.814 11 A HN 0.436 nan 8.150 nan 0.000 0.464 12 L N 1.706 122.884 121.223 -0.075 0.000 2.461 12 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 12 L C -1.773 175.064 176.870 -0.055 0.000 1.197 12 L CA -1.606 53.200 54.840 -0.058 0.000 0.836 12 L CB 0.198 42.215 42.059 -0.070 0.000 1.105 12 L HN 0.187 nan 8.230 nan 0.000 0.477 13 P HA 0.153 nan 4.420 nan 0.000 0.272 13 P C -1.166 176.105 177.300 -0.048 0.000 1.223 13 P CA -0.230 62.846 63.100 -0.040 0.000 0.784 13 P CB 0.708 32.390 31.700 -0.030 0.000 0.923 14 R N 1.460 121.926 120.500 -0.057 0.000 2.599 14 R HA 0.369 4.709 4.340 -0.000 0.000 0.295 14 R C -0.095 176.157 176.300 -0.080 0.000 0.963 14 R CA -0.734 55.322 56.100 -0.073 0.000 0.883 14 R CB 2.083 32.336 30.300 -0.079 0.000 1.171 14 R HN 0.557 nan 8.270 nan 0.000 0.450 15 Q N 1.391 121.127 119.800 -0.107 0.000 2.310 15 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 15 Q C -1.116 174.763 176.000 -0.203 0.000 1.025 15 Q CA -1.208 54.521 55.803 -0.123 0.000 0.772 15 Q CB 2.156 30.837 28.738 -0.095 0.000 1.253 15 Q HN 0.170 nan 8.270 nan 0.000 0.450 16 K N 2.286 122.578 120.400 -0.180 0.000 2.276 16 K HA 0.418 4.738 4.320 -0.000 0.000 0.283 16 K C -1.398 175.047 176.600 -0.258 0.000 1.044 16 K CA -0.378 55.775 56.287 -0.223 0.000 0.944 16 K CB 1.292 33.710 32.500 -0.137 0.000 1.012 16 K HN 0.567 nan 8.250 nan 0.000 0.472 17 V N 3.887 123.559 119.914 -0.403 0.000 2.555 17 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 17 V C -0.664 175.304 176.094 -0.210 0.000 1.038 17 V CA -0.924 61.150 62.300 -0.377 0.000 0.887 17 V CB 1.700 33.106 31.823 -0.696 0.000 0.991 17 V HN 0.762 nan 8.190 nan 0.000 0.434 18 E N 3.411 123.553 120.200 -0.097 0.000 2.167 18 E HA 0.489 4.839 4.350 -0.000 0.000 0.284 18 E C -0.608 176.033 176.600 0.067 0.000 1.016 18 E CA -0.093 56.308 56.400 0.003 0.000 0.817 18 E CB 1.075 30.791 29.700 0.026 0.000 1.080 18 E HN 0.486 nan 8.360 nan 0.000 0.397 19 L N 3.042 124.342 121.223 0.128 0.000 2.436 19 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 19 L C 0.011 177.003 176.870 0.204 0.000 1.168 19 L CA -0.627 54.338 54.840 0.208 0.000 0.815 19 L CB 0.509 42.694 42.059 0.209 0.000 1.109 19 L HN 0.332 nan 8.230 nan 0.000 0.462 20 V N -2.103 117.963 119.914 0.254 0.000 2.960 20 V HA 0.518 4.638 4.120 -0.000 0.000 0.315 20 V C -0.723 175.518 176.094 0.246 0.000 1.087 20 V CA -1.127 61.309 62.300 0.226 0.000 0.982 20 V CB 1.958 33.922 31.823 0.236 0.000 1.039 20 V HN 0.521 nan 8.190 nan 0.000 0.437 21 D N 2.893 123.434 120.400 0.234 0.000 2.382 21 D HA 0.385 5.025 4.640 -0.000 0.000 0.245 21 D C -2.468 173.988 176.300 0.261 0.000 1.120 21 D CA -1.059 53.077 54.000 0.226 0.000 0.890 21 D CB 1.148 42.063 40.800 0.191 0.000 1.201 21 D HN 0.485 nan 8.370 nan 0.000 0.433 22 P HA 0.050 nan 4.420 nan 0.000 0.269 22 P C -1.804 175.470 177.300 -0.043 0.000 1.217 22 P CA -0.807 62.333 63.100 0.067 0.000 0.783 22 P CB 0.203 31.878 31.700 -0.042 0.000 0.898 23 P HA 0.034 nan 4.420 nan 0.000 0.253 23 P C -0.299 176.889 177.300 -0.188 0.000 1.260 23 P CA 0.372 63.291 63.100 -0.302 0.000 0.800 23 P CB 0.070 31.487 31.700 -0.471 0.000 1.162 24 F N 0.026 120.084 119.950 0.180 0.000 2.403 24 F HA 0.260 4.788 4.527 0.000 0.000 0.320 24 F C 1.101 176.986 175.800 0.141 0.000 1.176 24 F CA -0.578 57.515 58.000 0.154 0.000 1.206 24 F CB 0.524 39.598 39.000 0.123 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.653 120.740 119.914 0.287 0.000 2.656 25 V HA 0.201 4.321 4.120 -0.000 0.000 0.307 25 V C -0.086 176.120 176.094 0.187 0.000 1.051 25 V CA -1.095 61.303 62.300 0.164 0.000 0.893 25 V CB 1.513 33.364 31.823 0.047 0.000 0.999 25 V HN 0.793 nan 8.190 nan 0.000 0.426 26 H N 2.834 122.042 119.070 0.231 0.000 2.929 26 H HA 0.434 4.990 4.556 0.000 0.000 0.358 26 H C 0.242 175.756 175.328 0.310 0.000 1.111 26 H CA 0.043 56.230 56.048 0.231 0.000 1.409 26 H CB 0.860 30.757 29.762 0.224 0.000 1.373 26 H HN 0.799 nan 8.280 nan 0.000 0.610 27 A N 3.619 126.658 122.820 0.364 0.000 2.531 27 A HA 0.184 4.504 4.320 -0.000 0.000 0.236 27 A C 0.172 177.981 177.584 0.376 0.000 1.062 27 A CA 0.481 52.664 52.037 0.245 0.000 0.760 27 A CB -0.268 18.819 19.000 0.145 0.000 0.995 27 A HN 1.062 nan 8.150 nan 0.000 0.501 28 H N -0.571 118.580 119.070 0.135 0.000 2.932 28 H HA 0.661 5.217 4.556 -0.000 0.000 0.307 28 H C -1.299 174.102 175.328 0.122 0.000 1.391 28 H CA -0.207 55.934 56.048 0.156 0.000 1.130 28 H CB 0.787 30.613 29.762 0.106 0.000 1.836 28 H HN 0.611 nan 8.280 nan 0.000 0.522 29 S N -0.460 115.363 115.700 0.206 0.000 2.472 29 S HA 0.195 4.665 4.470 -0.000 0.000 0.303 29 S C 0.735 175.494 174.600 0.266 0.000 1.099 29 S CA -0.481 57.779 58.200 0.100 0.000 1.077 29 S CB 1.821 65.068 63.200 0.079 0.000 1.031 29 S HN 0.654 nan 8.310 nan 0.000 0.487 30 Q N 1.837 121.689 119.800 0.086 0.000 2.016 30 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 30 Q C 0.162 176.293 176.000 0.219 0.000 0.978 30 Q CA 1.066 56.937 55.803 0.112 0.000 0.833 30 Q CB -0.029 28.591 28.738 -0.197 0.000 0.895 30 Q HN 0.556 nan 8.270 nan 0.000 0.427 31 V N 1.651 121.598 119.914 0.054 0.000 2.530 31 V HA 0.263 4.383 4.120 -0.000 0.000 0.282 31 V C 0.034 176.041 176.094 -0.146 0.000 1.048 31 V CA -0.610 61.684 62.300 -0.011 0.000 0.997 31 V CB 0.931 32.727 31.823 -0.044 0.000 0.987 31 V HN 0.264 nan 8.190 nan 0.000 0.477 32 A N 5.080 127.661 122.820 -0.400 0.000 2.462 32 A HA 0.283 4.603 4.320 -0.000 0.000 0.243 32 A C 0.420 177.835 177.584 -0.281 0.000 1.076 32 A CA -0.300 51.325 52.037 -0.686 0.000 0.773 32 A CB 0.058 18.629 19.000 -0.715 0.000 1.010 32 A HN 0.813 nan 8.150 nan 0.000 0.493 33 E N 1.884 121.957 120.200 -0.212 0.000 2.044 33 E HA 0.441 4.791 4.350 -0.000 0.000 0.282 33 E C 0.863 177.412 176.600 -0.085 0.000 1.031 33 E CA 0.719 57.056 56.400 -0.104 0.000 0.824 33 E CB 0.545 30.210 29.700 -0.058 0.000 1.076 33 E HN 1.309 nan 8.360 nan 0.000 0.395 34 G N 3.005 111.763 108.800 -0.069 0.000 2.645 34 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.239 34 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.239 34 G C 0.368 175.240 174.900 -0.048 0.000 1.331 34 G CA -0.578 44.492 45.100 -0.049 0.000 0.890 34 G HN 0.704 nan 8.290 nan 0.000 0.572 35 G N -0.200 108.583 108.800 -0.028 0.000 2.563 35 G HA2 0.659 4.619 3.960 -0.000 0.000 0.283 35 G HA3 0.659 4.619 3.960 -0.000 0.000 0.283 35 G C -2.141 172.759 174.900 -0.001 0.000 1.309 35 G CA -0.222 44.870 45.100 -0.014 0.000 1.022 35 G HN 0.707 nan 8.290 nan 0.000 0.501 36 P HA 0.137 nan 4.420 nan 0.000 0.264 36 P C -0.446 176.893 177.300 0.067 0.000 1.179 36 P CA 0.589 63.723 63.100 0.056 0.000 0.763 36 P CB 0.461 32.219 31.700 0.097 0.000 0.806 37 K N 0.715 121.163 120.400 0.081 0.000 2.480 37 K HA 0.531 4.851 4.320 -0.000 0.000 0.258 37 K C -1.282 175.369 176.600 0.084 0.000 0.990 37 K CA -1.116 55.203 56.287 0.054 0.000 0.857 37 K CB 2.013 34.524 32.500 0.018 0.000 1.384 37 K HN -0.008 nan 8.250 nan 0.000 0.446 38 V N 2.481 122.405 119.914 0.017 0.000 2.334 38 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 38 V C -0.368 175.684 176.094 -0.070 0.000 1.040 38 V CA -0.739 61.557 62.300 -0.006 0.000 0.866 38 V CB 1.107 32.882 31.823 -0.080 0.000 1.019 38 V HN 0.415 nan 8.190 nan 0.000 0.468 39 V N 5.426 125.287 119.914 -0.087 0.000 2.406 39 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 39 V C 0.278 176.168 176.094 -0.341 0.000 1.043 39 V CA -0.588 61.581 62.300 -0.217 0.000 0.915 39 V CB 1.113 32.850 31.823 -0.144 0.000 0.988 39 V HN 0.869 nan 8.190 nan 0.000 0.466 40 E N 4.519 124.449 120.200 -0.451 0.000 2.197 40 E HA 0.612 4.962 4.350 -0.000 0.000 0.281 40 E C -1.344 174.885 176.600 -0.619 0.000 0.995 40 E CA -0.220 55.953 56.400 -0.378 0.000 0.808 40 E CB 1.526 31.097 29.700 -0.216 0.000 1.093 40 E HN 0.545 nan 8.360 nan 0.000 0.394 41 F N 0.482 120.389 119.950 -0.071 0.000 2.577 41 F HA 0.445 4.972 4.527 0.000 0.000 0.318 41 F C 0.156 175.940 175.800 -0.026 0.000 1.065 41 F CA -0.751 57.214 58.000 -0.059 0.000 0.929 41 F CB 2.441 41.405 39.000 -0.060 0.000 1.237 41 F HN 0.158 nan 8.300 nan 0.000 0.468 42 T N 3.507 118.170 114.554 0.180 0.000 2.881 42 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 42 T C -0.715 174.061 174.700 0.125 0.000 1.000 42 T CA -0.639 61.532 62.100 0.119 0.000 0.978 42 T CB 1.230 70.141 68.868 0.073 0.000 0.997 42 T HN 0.421 nan 8.240 nan 0.000 0.443 43 M N 2.990 122.660 119.600 0.117 0.000 2.267 43 M HA 0.444 4.924 4.480 -0.000 0.000 0.289 43 M C -1.162 175.222 176.300 0.140 0.000 1.043 43 M CA -0.907 54.472 55.300 0.131 0.000 0.928 43 M CB 2.484 35.161 32.600 0.128 0.000 1.613 43 M HN 0.257 nan 8.290 nan 0.000 0.450 44 V N 4.528 124.516 119.914 0.123 0.000 2.439 44 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 44 V C 0.057 176.203 176.094 0.086 0.000 1.039 44 V CA -0.568 61.789 62.300 0.096 0.000 0.913 44 V CB 1.593 33.458 31.823 0.069 0.000 0.983 44 V HN 0.694 nan 8.190 nan 0.000 0.460 45 I N 4.730 125.326 120.570 0.043 0.000 2.441 45 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 45 I C 0.173 176.239 176.117 -0.085 0.000 1.049 45 I CA 0.011 61.261 61.300 -0.083 0.000 1.381 45 I CB 0.644 38.512 38.000 -0.221 0.000 1.409 45 I HN 0.512 nan 8.210 nan 0.000 0.523 46 E N 6.323 126.457 120.200 -0.110 0.000 2.216 46 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 46 E C -1.029 175.512 176.600 -0.099 0.000 0.880 46 E CA -0.559 55.800 56.400 -0.069 0.000 0.765 46 E CB 1.727 31.413 29.700 -0.024 0.000 1.174 46 E HN 0.501 nan 8.360 nan 0.000 0.417 47 E N 2.962 123.122 120.200 -0.066 0.000 2.223 47 E HA 0.231 4.581 4.350 -0.000 0.000 0.282 47 E C -0.122 176.472 176.600 -0.011 0.000 1.046 47 E CA -0.112 56.259 56.400 -0.049 0.000 0.857 47 E CB 0.854 30.558 29.700 0.007 0.000 1.055 47 E HN 0.315 nan 8.360 nan 0.000 0.409 48 K N 1.667 122.054 120.400 -0.020 0.000 2.551 48 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 48 K C -1.113 175.440 176.600 -0.078 0.000 0.949 48 K CA -1.092 55.180 56.287 -0.024 0.000 0.849 48 K CB 1.537 34.017 32.500 -0.034 0.000 1.411 48 K HN 0.061 nan 8.250 nan 0.000 0.432 49 K N 2.375 122.700 120.400 -0.124 0.000 2.276 49 K HA 0.380 4.700 4.320 -0.000 0.000 0.283 49 K C -0.018 176.471 176.600 -0.185 0.000 1.044 49 K CA -0.467 55.665 56.287 -0.258 0.000 0.944 49 K CB 0.518 32.851 32.500 -0.279 0.000 1.012 49 K HN 0.610 nan 8.250 nan 0.000 0.472 50 I N -1.411 119.029 120.570 -0.218 0.000 2.828 50 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 50 I C -0.776 175.209 176.117 -0.220 0.000 1.101 50 I CA -1.359 59.835 61.300 -0.178 0.000 1.031 50 I CB 1.927 39.838 38.000 -0.148 0.000 1.231 50 I HN 0.108 nan 8.210 nan 0.000 0.427 51 V N 5.103 124.913 119.914 -0.174 0.000 2.394 51 V HA 0.309 4.429 4.120 -0.000 0.000 0.282 51 V C 0.905 176.884 176.094 -0.192 0.000 1.031 51 V CA -0.398 61.793 62.300 -0.182 0.000 0.881 51 V CB 1.506 33.257 31.823 -0.119 0.000 0.982 51 V HN 0.811 nan 8.190 nan 0.000 0.451 52 I N 0.430 120.839 120.570 -0.268 0.000 4.018 52 I HA 0.446 4.616 4.170 -0.000 0.000 0.337 52 I C 0.084 176.113 176.117 -0.146 0.000 1.327 52 I CA -0.066 61.084 61.300 -0.250 0.000 1.100 52 I CB 0.426 38.151 38.000 -0.458 0.000 1.025 52 I HN 0.670 nan 8.210 nan 0.000 0.396 53 D N -1.313 119.021 120.400 -0.110 0.000 2.643 53 D HA 0.174 4.814 4.640 -0.000 0.000 0.283 53 D C -0.108 176.179 176.300 -0.021 0.000 1.242 53 D CA -0.558 53.426 54.000 -0.027 0.000 0.863 53 D CB 0.586 41.419 40.800 0.054 0.000 1.382 53 D HN -0.232 nan 8.370 nan 0.000 0.444 54 D N -0.332 120.069 120.400 0.001 0.000 2.219 54 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 54 D C 1.849 178.153 176.300 0.007 0.000 0.970 54 D CA 1.605 55.605 54.000 0.001 0.000 0.851 54 D CB -0.301 40.503 40.800 0.006 0.000 0.943 54 D HN 0.522 nan 8.370 nan 0.000 0.488 55 A N -0.135 122.700 122.820 0.026 0.000 2.067 55 A HA 0.253 4.573 4.320 -0.000 0.000 0.219 55 A C 1.845 179.441 177.584 0.020 0.000 1.158 55 A CA 1.605 53.665 52.037 0.038 0.000 0.661 55 A CB -0.198 18.853 19.000 0.086 0.000 0.801 55 A HN 0.300 nan 8.150 nan 0.000 0.452 56 G N -2.106 106.691 108.800 -0.006 0.000 2.138 56 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.193 56 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.193 56 G C 0.238 175.103 174.900 -0.059 0.000 0.998 56 G CA 0.104 45.184 45.100 -0.033 0.000 0.668 56 G HN 0.569 nan 8.290 nan 0.000 0.516 57 T N 1.589 116.098 114.554 -0.075 0.000 2.908 57 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 57 T C 0.388 174.946 174.700 -0.236 0.000 1.019 57 T CA 0.683 62.691 62.100 -0.154 0.000 1.152 57 T CB 1.134 69.814 68.868 -0.313 0.000 0.966 57 T HN 0.418 nan 8.240 nan 0.000 0.540 58 E N 1.546 121.626 120.200 -0.201 0.000 2.214 58 E HA 0.601 4.951 4.350 -0.000 0.000 0.274 58 E C -0.905 175.526 176.600 -0.281 0.000 0.977 58 E CA -0.784 55.476 56.400 -0.234 0.000 0.827 58 E CB 1.831 31.427 29.700 -0.174 0.000 1.130 58 E HN 0.247 nan 8.360 nan 0.000 0.394 59 V N 2.627 122.326 119.914 -0.358 0.000 2.760 59 V HA 0.113 4.233 4.120 -0.000 0.000 0.309 59 V C -0.781 175.130 176.094 -0.305 0.000 1.077 59 V CA -0.778 61.312 62.300 -0.350 0.000 0.910 59 V CB 1.989 33.411 31.823 -0.668 0.000 1.008 59 V HN 0.697 nan 8.190 nan 0.000 0.424 60 H N 3.734 122.742 119.070 -0.104 0.000 3.014 60 H HA 0.454 5.010 4.556 -0.000 0.000 0.266 60 H C 0.467 175.712 175.328 -0.138 0.000 1.455 60 H CA 0.195 56.192 56.048 -0.084 0.000 1.402 60 H CB 1.008 30.753 29.762 -0.028 0.000 1.626 60 H HN 0.787 nan 8.280 nan 0.000 0.520 61 A N 3.824 126.592 122.820 -0.086 0.000 2.386 61 A HA 0.364 4.684 4.320 -0.000 0.000 0.248 61 A C 0.487 177.994 177.584 -0.128 0.000 1.082 61 A CA -0.286 51.702 52.037 -0.082 0.000 0.789 61 A CB 0.427 19.395 19.000 -0.053 0.000 1.025 61 A HN 0.705 nan 8.150 nan 0.000 0.490 62 M N 2.175 121.662 119.600 -0.188 0.000 2.027 62 M HA 0.439 4.919 4.480 -0.000 0.000 0.329 62 M C -0.202 175.919 176.300 -0.299 0.000 0.971 62 M CA 0.020 55.141 55.300 -0.299 0.000 0.933 62 M CB 1.448 33.811 32.600 -0.395 0.000 1.392 62 M HN 0.730 nan 8.290 nan 0.000 0.394 63 A N 3.128 125.801 122.820 -0.244 0.000 2.287 63 A HA 0.759 5.079 4.320 -0.000 0.000 0.317 63 A C -0.873 176.644 177.584 -0.111 0.000 1.220 63 A CA -0.504 51.445 52.037 -0.147 0.000 0.835 63 A CB 0.408 19.385 19.000 -0.039 0.000 1.180 63 A HN 0.649 nan 8.150 nan 0.000 0.500 64 F N 2.176 122.130 119.950 0.006 0.000 2.543 64 F HA 0.147 4.674 4.527 -0.000 0.000 0.375 64 F C 1.451 177.288 175.800 0.062 0.000 1.075 64 F CA 1.165 59.193 58.000 0.046 0.000 1.225 64 F CB 0.222 39.312 39.000 0.150 0.000 1.099 64 F HN 0.849 nan 8.300 nan 0.000 0.561 65 N N 1.933 120.782 118.700 0.247 0.000 2.753 65 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 65 N C 0.991 176.572 175.510 0.119 0.000 1.097 65 N CA 1.373 54.524 53.050 0.169 0.000 0.786 65 N CB -1.074 37.524 38.487 0.186 0.000 1.137 65 N HN 1.130 nan 8.380 nan 0.000 0.566 66 G N -2.519 106.332 108.800 0.086 0.000 2.162 66 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.260 66 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.260 66 G C 0.157 175.089 174.900 0.054 0.000 0.976 66 G CA 1.507 46.637 45.100 0.050 0.000 0.655 66 G HN 1.380 nan 8.290 nan 0.000 0.533 67 T N -2.928 111.677 114.554 0.085 0.000 2.916 67 T HA 0.742 5.092 4.350 -0.000 0.000 0.292 67 T C -0.722 174.024 174.700 0.077 0.000 1.064 67 T CA -0.470 61.676 62.100 0.076 0.000 1.011 67 T CB 3.051 71.976 68.868 0.094 0.000 1.152 67 T HN 0.878 nan 8.240 nan 0.000 0.510 68 V N 3.506 123.449 119.914 0.049 0.000 2.409 68 V HA 0.493 4.613 4.120 -0.000 0.000 0.290 68 V C -2.151 173.931 176.094 -0.020 0.000 1.017 68 V CA -1.776 60.544 62.300 0.034 0.000 0.841 68 V CB 1.540 33.405 31.823 0.070 0.000 1.003 68 V HN 0.863 nan 8.190 nan 0.000 0.426 69 P HA 0.239 nan 4.420 nan 0.000 0.275 69 P C 0.332 177.690 177.300 0.097 0.000 1.266 69 P CA 0.005 63.093 63.100 -0.020 0.000 0.793 69 P CB 1.037 32.674 31.700 -0.106 0.000 1.074 70 G N 0.400 109.296 108.800 0.160 0.000 2.636 70 G HA2 0.303 4.263 3.960 -0.000 0.000 0.246 70 G HA3 0.303 4.263 3.960 -0.000 0.000 0.246 70 G C -2.262 172.821 174.900 0.305 0.000 1.216 70 G CA -0.986 44.290 45.100 0.293 0.000 0.854 70 G HN 0.427 nan 8.290 nan 0.000 0.572 71 P HA 0.110 nan 4.420 nan 0.000 0.272 71 P C -0.436 177.007 177.300 0.238 0.000 1.223 71 P CA -0.526 62.746 63.100 0.288 0.000 0.784 71 P CB 1.208 33.048 31.700 0.232 0.000 0.923 72 L N 2.924 124.235 121.223 0.146 0.000 2.319 72 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 72 L C 0.227 177.099 176.870 0.003 0.000 1.099 72 L CA 0.131 54.918 54.840 -0.089 0.000 0.828 72 L CB -0.099 41.808 42.059 -0.254 0.000 1.150 72 L HN 0.310 nan 8.230 nan 0.000 0.442 73 M N 4.987 124.531 119.600 -0.095 0.000 2.238 73 M HA 0.476 4.956 4.480 -0.000 0.000 0.350 73 M C -1.009 175.270 176.300 -0.035 0.000 1.138 73 M CA -0.642 54.520 55.300 -0.230 0.000 1.040 73 M CB 1.769 33.831 32.600 -0.897 0.000 1.639 73 M HN 0.279 nan 8.290 nan 0.000 0.451 74 V N 4.386 124.466 119.914 0.278 0.000 2.448 74 V HA 0.748 4.867 4.120 -0.000 0.000 0.295 74 V C -0.253 175.961 176.094 0.199 0.000 1.025 74 V CA -0.695 61.625 62.300 0.033 0.000 0.859 74 V CB 1.606 33.196 31.823 -0.389 0.000 0.988 74 V HN 0.766 nan 8.190 nan 0.000 0.431 75 V N 1.863 121.796 119.914 0.032 0.000 3.103 75 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 75 V C -1.133 174.879 176.094 -0.138 0.000 1.322 75 V CA -0.892 61.437 62.300 0.048 0.000 1.063 75 V CB 2.293 34.153 31.823 0.062 0.000 1.090 75 V HN 0.830 nan 8.190 nan 0.000 0.462 76 H N -0.322 118.782 119.070 0.056 0.000 2.670 76 H HA 0.570 5.126 4.556 -0.000 0.000 0.361 76 H C -0.239 175.097 175.328 0.015 0.000 1.169 76 H CA -0.290 55.789 56.048 0.050 0.000 1.198 76 H CB 1.455 31.243 29.762 0.045 0.000 1.700 76 H HN 0.915 nan 8.280 nan 0.000 0.542 77 Q N 1.218 121.107 119.800 0.148 0.000 2.304 77 Q HA -0.112 4.228 4.340 -0.000 0.000 0.301 77 Q C -0.359 175.649 176.000 0.013 0.000 1.063 77 Q CA 0.672 56.515 55.803 0.068 0.000 0.947 77 Q CB 0.181 28.971 28.738 0.087 0.000 1.201 77 Q HN 0.737 nan 8.270 nan 0.000 0.389 78 D N 1.475 121.830 120.400 -0.075 0.000 3.006 78 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 78 D C -0.886 175.281 176.300 -0.223 0.000 1.075 78 D CA 1.170 55.076 54.000 -0.156 0.000 1.000 78 D CB -0.590 40.166 40.800 -0.072 0.000 1.097 78 D HN 0.584 nan 8.370 nan 0.000 0.426 79 D N -1.076 119.225 120.400 -0.165 0.000 2.411 79 D HA 0.353 4.993 4.640 -0.000 0.000 0.251 79 D C 0.220 176.316 176.300 -0.340 0.000 1.201 79 D CA 0.063 53.998 54.000 -0.108 0.000 0.996 79 D CB 0.365 41.160 40.800 -0.008 0.000 1.101 79 D HN -0.016 nan 8.370 nan 0.000 0.504 80 Y N -0.008 120.195 120.300 -0.162 0.000 2.377 80 Y HA 0.422 4.972 4.550 0.000 0.000 0.339 80 Y C -0.016 175.677 175.900 -0.346 0.000 1.011 80 Y CA -0.792 57.145 58.100 -0.271 0.000 1.093 80 Y CB 1.453 39.799 38.460 -0.189 0.000 1.201 80 Y HN 0.091 nan 8.280 nan 0.000 0.455 81 L N 3.538 124.441 121.223 -0.534 0.000 2.280 81 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 81 L C -0.688 175.969 176.870 -0.354 0.000 1.023 81 L CA -0.411 54.140 54.840 -0.481 0.000 0.819 81 L CB 0.959 42.462 42.059 -0.927 0.000 1.212 81 L HN 0.715 nan 8.230 nan 0.000 0.420 82 E N 5.742 125.877 120.200 -0.109 0.000 2.145 82 E HA 0.315 4.665 4.350 -0.000 0.000 0.262 82 E C -1.594 175.032 176.600 0.042 0.000 0.883 82 E CA -0.538 55.832 56.400 -0.049 0.000 0.748 82 E CB 1.383 31.050 29.700 -0.054 0.000 1.140 82 E HN 0.568 nan 8.360 nan 0.000 0.417 83 L N 4.485 125.753 121.223 0.074 0.000 2.296 83 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 83 L C -0.792 176.147 176.870 0.114 0.000 1.023 83 L CA -0.364 54.562 54.840 0.144 0.000 0.812 83 L CB 1.732 43.916 42.059 0.209 0.000 1.223 83 L HN 0.567 nan 8.230 nan 0.000 0.421 84 T N 5.905 120.521 114.554 0.103 0.000 2.733 84 T HA 0.353 4.703 4.350 -0.000 0.000 0.294 84 T C -0.372 174.389 174.700 0.101 0.000 0.956 84 T CA -0.222 61.928 62.100 0.084 0.000 0.987 84 T CB 0.950 69.854 68.868 0.060 0.000 0.920 84 T HN 0.313 nan 8.240 nan 0.000 0.470 85 L N 5.941 127.229 121.223 0.108 0.000 2.305 85 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 85 L C -1.045 175.895 176.870 0.116 0.000 1.013 85 L CA -0.515 54.403 54.840 0.128 0.000 0.819 85 L CB 0.706 42.857 42.059 0.154 0.000 1.227 85 L HN 0.589 nan 8.230 nan 0.000 0.417 86 I N 4.553 125.191 120.570 0.113 0.000 2.406 86 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 86 I C -0.452 175.720 176.117 0.093 0.000 0.999 86 I CA -0.585 60.770 61.300 0.092 0.000 1.124 86 I CB 1.704 39.749 38.000 0.075 0.000 1.289 86 I HN 0.550 nan 8.210 nan 0.000 0.441 87 N N 8.182 126.938 118.700 0.094 0.000 2.707 87 N HA 0.402 5.142 4.740 -0.000 0.000 0.235 87 N C -2.730 172.829 175.510 0.083 0.000 1.028 87 N CA -2.206 50.908 53.050 0.106 0.000 0.906 87 N CB 1.031 39.609 38.487 0.150 0.000 1.131 87 N HN 0.136 nan 8.380 nan 0.000 0.509 88 P HA -0.015 nan 4.420 nan 0.000 0.265 88 P C 0.632 177.964 177.300 0.053 0.000 1.187 88 P CA 0.161 63.292 63.100 0.053 0.000 0.766 88 P CB 0.478 32.204 31.700 0.043 0.000 0.820 89 E N 1.087 121.313 120.200 0.043 0.000 2.401 89 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 89 E C 0.780 177.402 176.600 0.037 0.000 1.023 89 E CA 1.477 57.900 56.400 0.038 0.000 0.859 89 E CB -0.808 28.910 29.700 0.031 0.000 0.780 89 E HN 0.485 nan 8.360 nan 0.000 0.523 90 T N -1.610 112.967 114.554 0.038 0.000 3.055 90 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 90 T C 0.857 175.583 174.700 0.043 0.000 1.111 90 T CA -0.040 62.082 62.100 0.036 0.000 1.118 90 T CB -0.158 68.729 68.868 0.032 0.000 0.909 90 T HN -0.035 nan 8.240 nan 0.000 0.501 91 N N 1.988 120.721 118.700 0.055 0.000 2.408 91 N HA 0.284 5.024 4.740 -0.000 0.000 0.260 91 N C 1.343 176.891 175.510 0.063 0.000 1.242 91 N CA 0.546 53.640 53.050 0.074 0.000 0.959 91 N CB 1.382 39.943 38.487 0.122 0.000 1.201 91 N HN 0.479 nan 8.380 nan 0.000 0.511 92 T N -3.053 111.538 114.554 0.063 0.000 2.975 92 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 92 T C 0.608 175.316 174.700 0.013 0.000 1.003 92 T CA 0.008 62.129 62.100 0.036 0.000 0.932 92 T CB 0.005 68.892 68.868 0.032 0.000 1.087 92 T HN 0.201 nan 8.240 nan 0.000 0.512 93 L N 1.558 122.775 121.223 -0.010 0.000 2.319 93 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 93 L C 0.146 176.826 176.870 -0.317 0.000 1.011 93 L CA -1.435 53.324 54.840 -0.136 0.000 0.818 93 L CB 1.904 43.863 42.059 -0.167 0.000 1.316 93 L HN 0.146 nan 8.230 nan 0.000 0.432 94 M N 1.786 121.221 119.600 -0.276 0.000 2.235 94 M HA 0.323 4.803 4.480 -0.000 0.000 0.351 94 M C -1.102 174.930 176.300 -0.446 0.000 1.178 94 M CA 0.354 55.515 55.300 -0.232 0.000 1.143 94 M CB 0.368 32.902 32.600 -0.111 0.000 1.530 94 M HN 0.540 nan 8.290 nan 0.000 0.461 95 H N 2.646 121.736 119.070 0.033 0.000 2.985 95 H HA 0.603 5.159 4.556 -0.000 0.000 0.360 95 H C -0.950 174.395 175.328 0.028 0.000 1.221 95 H CA -0.664 55.393 56.048 0.015 0.000 1.121 95 H CB 1.922 31.696 29.762 0.021 0.000 1.854 95 H HN 0.810 nan 8.280 nan 0.000 0.551 96 N N 0.427 119.241 118.700 0.190 0.000 3.364 96 N HA 0.387 5.127 4.740 -0.000 0.000 0.294 96 N C -1.491 174.142 175.510 0.204 0.000 1.562 96 N CA -0.695 52.447 53.050 0.154 0.000 0.862 96 N CB 1.974 40.507 38.487 0.077 0.000 1.691 96 N HN 0.643 nan 8.380 nan 0.000 0.572 97 I N -0.633 120.005 120.570 0.114 0.000 2.692 97 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 97 I C -1.945 174.104 176.117 -0.114 0.000 1.200 97 I CA -0.491 60.813 61.300 0.007 0.000 1.036 97 I CB 1.988 39.896 38.000 -0.154 0.000 1.258 97 I HN 0.647 nan 8.210 nan 0.000 0.421 98 D N 6.913 127.155 120.400 -0.262 0.000 2.425 98 D HA 0.354 4.994 4.640 -0.000 0.000 0.240 98 D C -1.645 174.465 176.300 -0.316 0.000 1.080 98 D CA -0.037 53.817 54.000 -0.243 0.000 0.836 98 D CB 0.879 41.486 40.800 -0.322 0.000 1.125 98 D HN 0.228 nan 8.370 nan 0.000 0.525 99 F N 2.961 122.772 119.950 -0.232 0.000 2.371 99 F HA 0.264 4.791 4.527 -0.000 0.000 0.363 99 F C 1.785 177.478 175.800 -0.177 0.000 1.122 99 F CA -0.499 57.347 58.000 -0.257 0.000 1.129 99 F CB 1.117 39.791 39.000 -0.543 0.000 1.173 99 F HN 0.544 nan 8.300 nan 0.000 0.489 100 H N 1.894 120.982 119.070 0.029 0.000 2.518 100 H HA -0.124 4.432 4.556 -0.000 0.000 0.289 100 H C 1.896 177.144 175.328 -0.132 0.000 1.051 100 H CA 0.584 56.664 56.048 0.054 0.000 1.280 100 H CB 0.464 30.371 29.762 0.242 0.000 1.380 100 H HN 0.753 nan 8.280 nan 0.000 0.566 101 A N 1.040 123.674 122.820 -0.311 0.000 2.067 101 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 101 A C 1.494 178.662 177.584 -0.693 0.000 1.156 101 A CA 0.546 51.937 52.037 -1.076 0.000 0.683 101 A CB -0.051 18.420 19.000 -0.882 0.000 0.808 101 A HN 0.332 nan 8.150 nan 0.000 0.455 102 A N -0.805 121.561 122.820 -0.757 0.000 2.246 102 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 102 A C 0.045 177.421 177.584 -0.346 0.000 1.103 102 A CA -0.004 51.536 52.037 -0.828 0.000 0.844 102 A CB 0.310 18.488 19.000 -1.370 0.000 1.136 102 A HN 0.199 nan 8.150 nan 0.000 0.500 103 T N 0.151 114.577 114.554 -0.213 0.000 2.840 103 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 103 T C -0.054 174.607 174.700 -0.064 0.000 0.991 103 T CA 0.481 62.519 62.100 -0.103 0.000 0.964 103 T CB 0.984 69.819 68.868 -0.055 0.000 0.954 103 T HN 2.233 nan 8.240 nan 0.000 0.438 104 G N 1.822 110.591 108.800 -0.051 0.000 2.587 104 G HA2 0.415 4.375 3.960 -0.000 0.000 0.686 104 G HA3 0.415 4.375 3.960 -0.000 0.000 0.686 104 G C 0.187 175.074 174.900 -0.022 0.000 1.236 104 G CA -0.252 44.833 45.100 -0.024 0.000 0.820 104 G HN 1.831 nan 8.290 nan 0.000 0.645 105 A N -0.360 122.457 122.820 -0.005 0.000 2.596 105 A HA 0.091 4.410 4.320 -0.000 0.000 0.300 105 A C 1.500 179.084 177.584 0.001 0.000 1.495 105 A CA 1.704 53.743 52.037 0.003 0.000 0.769 105 A CB -1.860 17.147 19.000 0.012 0.000 1.047 105 A HN 2.559 nan 8.150 nan 0.000 0.436 106 L N -3.946 117.276 121.223 -0.003 0.000 3.717 106 L HA -0.273 4.067 4.340 -0.000 0.000 0.414 106 L C 1.588 178.454 176.870 -0.007 0.000 1.228 106 L CA 0.752 55.593 54.840 0.002 0.000 0.918 106 L CB -2.014 40.054 42.059 0.015 0.000 1.865 106 L HN 2.363 nan 8.230 nan 0.000 0.922 107 G N -1.812 106.969 108.800 -0.031 0.000 2.159 107 G HA2 0.041 4.001 3.960 -0.000 0.000 0.256 107 G HA3 0.041 4.001 3.960 -0.000 0.000 0.256 107 G C 1.098 175.973 174.900 -0.042 0.000 0.977 107 G CA 0.645 45.710 45.100 -0.059 0.000 0.652 107 G HN 1.819 nan 8.290 nan 0.000 0.531 108 G N -1.769 107.026 108.800 -0.008 0.000 2.255 108 G HA2 0.152 4.112 3.960 -0.000 0.000 0.196 108 G HA3 0.152 4.112 3.960 -0.000 0.000 0.196 108 G C 1.934 176.862 174.900 0.047 0.000 0.998 108 G CA 1.063 46.189 45.100 0.044 0.000 0.656 108 G HN 1.811 nan 8.290 nan 0.000 0.490 109 G N 0.919 109.731 108.800 0.019 0.000 2.442 109 G HA2 0.174 4.134 3.960 -0.000 0.000 0.219 109 G HA3 0.174 4.134 3.960 -0.000 0.000 0.219 109 G C 1.720 176.637 174.900 0.028 0.000 1.141 109 G CA 1.823 46.935 45.100 0.020 0.000 0.763 109 G HN 1.489 nan 8.290 nan 0.000 0.554 110 G N -0.017 108.797 108.800 0.024 0.000 2.598 110 G HA2 0.125 4.085 3.960 -0.000 0.000 0.215 110 G HA3 0.125 4.085 3.960 -0.000 0.000 0.215 110 G C 1.383 176.300 174.900 0.029 0.000 1.131 110 G CA 0.212 45.327 45.100 0.024 0.000 0.785 110 G HN 0.445 nan 8.290 nan 0.000 0.539 111 L N 0.535 121.781 121.223 0.039 0.000 2.766 111 L HA 0.203 4.543 4.340 -0.000 0.000 0.242 111 L C 1.612 178.517 176.870 0.057 0.000 1.136 111 L CA 0.695 55.562 54.840 0.045 0.000 0.933 111 L CB 0.689 42.777 42.059 0.049 0.000 1.241 111 L HN 0.230 nan 8.230 nan 0.000 0.522 112 T N -4.952 109.641 114.554 0.064 0.000 3.288 112 T HA 0.218 4.568 4.350 -0.000 0.000 0.293 112 T C 0.310 175.056 174.700 0.077 0.000 1.008 112 T CA -0.430 61.718 62.100 0.080 0.000 0.929 112 T CB -0.050 68.882 68.868 0.106 0.000 1.152 112 T HN 0.070 nan 8.240 nan 0.000 0.517 113 E N 2.703 122.936 120.200 0.055 0.000 2.220 113 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 113 E C 0.025 176.653 176.600 0.047 0.000 1.099 113 E CA -0.179 56.247 56.400 0.043 0.000 0.907 113 E CB 0.418 30.130 29.700 0.021 0.000 1.022 113 E HN 0.700 nan 8.360 nan 0.000 0.428 114 I N 0.415 121.023 120.570 0.063 0.000 2.465 114 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 114 I C -0.409 175.739 176.117 0.053 0.000 1.014 114 I CA -1.035 60.303 61.300 0.063 0.000 1.093 114 I CB 1.674 39.726 38.000 0.087 0.000 1.267 114 I HN 0.196 nan 8.210 nan 0.000 0.431 115 N N 5.195 123.917 118.700 0.036 0.000 2.434 115 N HA 0.424 5.164 4.740 -0.000 0.000 0.266 115 N C -2.637 172.900 175.510 0.045 0.000 1.223 115 N CA -1.356 51.708 53.050 0.023 0.000 0.972 115 N CB 0.606 39.100 38.487 0.013 0.000 1.207 115 N HN 0.435 nan 8.380 nan 0.000 0.525 116 P HA 0.008 nan 4.420 nan 0.000 0.264 116 P C 0.490 177.817 177.300 0.045 0.000 1.183 116 P CA 1.041 64.175 63.100 0.056 0.000 0.763 116 P CB 0.420 32.147 31.700 0.045 0.000 0.807 117 G N 1.395 110.224 108.800 0.049 0.000 2.175 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 117 G C -0.040 174.885 174.900 0.041 0.000 0.982 117 G CA -0.243 44.881 45.100 0.040 0.000 0.641 117 G HN 0.548 nan 8.290 nan 0.000 0.527 118 E N -0.103 120.127 120.200 0.049 0.000 2.281 118 E HA 0.671 5.021 4.350 -0.000 0.000 0.262 118 E C 0.010 176.645 176.600 0.059 0.000 0.933 118 E CA -0.811 55.618 56.400 0.048 0.000 0.809 118 E CB 1.691 31.418 29.700 0.046 0.000 1.242 118 E HN 0.472 nan 8.360 nan 0.000 0.418 119 K N -0.385 120.049 120.400 0.056 0.000 2.495 119 K HA 0.720 5.040 4.320 -0.000 0.000 0.268 119 K C -1.142 175.495 176.600 0.061 0.000 1.008 119 K CA -0.692 55.633 56.287 0.063 0.000 0.882 119 K CB 2.505 35.038 32.500 0.056 0.000 1.443 119 K HN 0.425 nan 8.250 nan 0.000 0.447 120 T N 0.434 115.030 114.554 0.070 0.000 2.840 120 T HA 0.518 4.868 4.350 -0.000 0.000 0.317 120 T C -1.802 172.941 174.700 0.072 0.000 1.401 120 T CA -0.784 61.356 62.100 0.067 0.000 1.028 120 T CB 1.021 69.934 68.868 0.075 0.000 1.317 120 T HN 0.573 nan 8.240 nan 0.000 0.495 121 I N 3.609 124.216 120.570 0.062 0.000 2.447 121 I HA 0.542 4.712 4.170 -0.000 0.000 0.287 121 I C -1.136 175.022 176.117 0.067 0.000 1.023 121 I CA -0.923 60.414 61.300 0.062 0.000 1.083 121 I CB 1.882 39.905 38.000 0.038 0.000 1.245 121 I HN 0.427 nan 8.210 nan 0.000 0.434 122 L N 7.388 128.665 121.223 0.091 0.000 2.346 122 L HA 0.633 4.973 4.340 -0.000 0.000 0.276 122 L C -0.663 176.258 176.870 0.085 0.000 1.006 122 L CA -0.165 54.739 54.840 0.105 0.000 0.817 122 L CB 1.566 43.722 42.059 0.163 0.000 1.272 122 L HN 0.604 nan 8.230 nan 0.000 0.421 123 R N 4.488 125.038 120.500 0.082 0.000 2.621 123 R HA 0.687 5.027 4.340 -0.000 0.000 0.292 123 R C -1.883 174.502 176.300 0.141 0.000 0.969 123 R CA -0.559 55.567 56.100 0.043 0.000 0.887 123 R CB 1.399 31.708 30.300 0.016 0.000 1.180 123 R HN 0.679 nan 8.270 nan 0.000 0.450 124 F N 0.504 120.427 119.950 -0.045 0.000 2.631 124 F HA 0.488 5.015 4.527 -0.000 0.000 0.308 124 F C -1.426 174.310 175.800 -0.106 0.000 1.097 124 F CA -1.224 56.735 58.000 -0.069 0.000 0.952 124 F CB 1.349 40.242 39.000 -0.178 0.000 1.307 124 F HN 0.307 nan 8.300 nan 0.000 0.450 125 K N 2.214 122.610 120.400 -0.007 0.000 2.276 125 K HA 0.684 5.004 4.320 -0.000 0.000 0.285 125 K C -0.369 176.141 176.600 -0.151 0.000 1.062 125 K CA -0.528 55.520 56.287 -0.398 0.000 0.918 125 K CB 1.242 33.499 32.500 -0.404 0.000 1.055 125 K HN 0.933 nan 8.250 nan 0.000 0.477 126 A N 4.045 126.690 122.820 -0.292 0.000 2.990 126 A HA 0.057 4.377 4.320 -0.000 0.000 0.282 126 A C 1.118 178.646 177.584 -0.093 0.000 1.688 126 A CA -0.254 51.719 52.037 -0.107 0.000 1.391 126 A CB -0.722 18.186 19.000 -0.154 0.000 1.112 126 A HN 0.939 nan 8.150 nan 0.000 0.588 127 T N -1.309 113.203 114.554 -0.069 0.000 2.995 127 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 127 T C 0.661 175.364 174.700 0.006 0.000 1.091 127 T CA 1.017 63.090 62.100 -0.045 0.000 1.128 127 T CB -0.221 68.624 68.868 -0.037 0.000 0.891 127 T HN 0.522 nan 8.240 nan 0.000 0.492 128 K N 2.532 122.946 120.400 0.024 0.000 2.345 128 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 128 K C -2.988 173.750 176.600 0.230 0.000 0.934 128 K CA -2.533 53.831 56.287 0.127 0.000 0.801 128 K CB 2.207 34.819 32.500 0.186 0.000 1.137 128 K HN 0.088 nan 8.250 nan 0.000 0.424 129 P HA 0.297 nan 4.420 nan 0.000 0.279 129 P C -0.197 177.151 177.300 0.079 0.000 1.239 129 P CA 0.045 63.296 63.100 0.253 0.000 0.789 129 P CB 1.516 33.377 31.700 0.269 0.000 0.933 130 G N 0.942 109.646 108.800 -0.160 0.000 2.369 130 G HA2 0.290 4.250 3.960 -0.000 0.000 0.293 130 G HA3 0.290 4.250 3.960 -0.000 0.000 0.293 130 G C -1.151 173.333 174.900 -0.694 0.000 1.301 130 G CA -0.329 44.067 45.100 -1.173 0.000 0.913 130 G HN 0.505 nan 8.290 nan 0.000 0.540 131 V N -2.089 117.318 119.914 -0.845 0.000 2.532 131 V HA 0.932 5.052 4.120 -0.000 0.000 0.295 131 V C -0.469 175.323 176.094 -0.503 0.000 1.041 131 V CA -0.969 61.109 62.300 -0.370 0.000 0.926 131 V CB 1.024 32.704 31.823 -0.238 0.000 0.992 131 V HN 0.810 nan 8.190 nan 0.000 0.457 132 F N 1.385 121.295 119.950 -0.066 0.000 2.588 132 F HA 0.674 5.201 4.527 0.000 0.000 0.310 132 F C 0.064 175.857 175.800 -0.011 0.000 1.082 132 F CA -1.004 57.002 58.000 0.010 0.000 0.929 132 F CB 2.266 41.310 39.000 0.073 0.000 1.254 132 F HN 0.404 nan 8.300 nan 0.000 0.455 133 V N 2.292 122.293 119.914 0.145 0.000 2.881 133 V HA 0.222 4.342 4.120 -0.000 0.000 0.303 133 V C -0.926 175.072 176.094 -0.160 0.000 1.070 133 V CA -0.318 61.928 62.300 -0.090 0.000 1.074 133 V CB 1.111 32.827 31.823 -0.179 0.000 1.012 133 V HN 0.641 nan 8.190 nan 0.000 0.482 134 Y N 2.457 122.601 120.300 -0.260 0.000 2.492 134 Y HA 0.858 5.408 4.550 -0.000 0.000 0.346 134 Y C -0.703 175.036 175.900 -0.268 0.000 0.997 134 Y CA -1.436 56.389 58.100 -0.458 0.000 1.025 134 Y CB 1.329 39.344 38.460 -0.742 0.000 1.263 134 Y HN 0.871 nan 8.280 nan 0.000 0.454 135 H N 0.488 119.529 119.070 -0.048 0.000 3.037 135 H HA 0.506 5.062 4.556 -0.000 0.000 0.336 135 H C -1.513 173.951 175.328 0.226 0.000 1.323 135 H CA -1.473 54.653 56.048 0.130 0.000 1.159 135 H CB 0.771 30.540 29.762 0.011 0.000 1.882 135 H HN 1.131 nan 8.280 nan 0.000 0.535 136 C N 1.892 121.483 119.300 0.485 0.000 2.652 136 C HA 0.773 5.233 4.460 -0.000 0.000 0.412 136 C C 0.709 175.890 174.990 0.318 0.000 1.294 136 C CA 0.696 59.910 59.018 0.327 0.000 2.127 136 C CB -0.963 26.915 27.740 0.231 0.000 2.691 136 C HN 1.022 nan 8.230 nan 0.000 0.615 137 A N 6.171 129.078 122.820 0.145 0.000 3.277 137 A HA 0.512 4.832 4.320 -0.000 0.000 0.281 137 A C -2.959 174.632 177.584 0.012 0.000 1.179 137 A CA -0.653 51.464 52.037 0.134 0.000 0.879 137 A CB 0.218 19.330 19.000 0.186 0.000 1.374 137 A HN 0.707 nan 8.150 nan 0.000 0.590 138 P HA 0.380 nan 4.420 nan 0.000 0.282 138 P C -2.678 174.592 177.300 -0.051 0.000 1.274 138 P CA -1.136 61.880 63.100 -0.139 0.000 0.770 138 P CB 0.265 31.754 31.700 -0.352 0.000 0.867 139 P HA -0.054 nan 4.420 nan 0.000 0.259 139 P C 1.169 178.478 177.300 0.015 0.000 1.163 139 P CA 1.647 64.753 63.100 0.010 0.000 0.760 139 P CB -0.061 31.643 31.700 0.006 0.000 0.762 140 G N 3.066 111.889 108.800 0.038 0.000 2.225 140 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 140 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 140 G C 0.509 175.467 174.900 0.096 0.000 0.988 140 G CA 0.096 45.226 45.100 0.050 0.000 0.625 140 G HN 0.504 nan 8.290 nan 0.000 0.527 141 M N 0.748 120.421 119.600 0.123 0.000 2.848 141 M HA 0.292 4.772 4.480 -0.000 0.000 0.420 141 M C 1.836 178.312 176.300 0.294 0.000 1.304 141 M CA -0.007 55.458 55.300 0.275 0.000 0.844 141 M CB 0.524 33.327 32.600 0.339 0.000 1.451 141 M HN 0.046 nan 8.290 nan 0.000 0.511 142 V N 2.537 122.559 119.914 0.181 0.000 2.220 142 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 142 V C -0.194 176.020 176.094 0.201 0.000 1.049 142 V CA 2.364 64.763 62.300 0.166 0.000 1.003 142 V CB -1.823 30.079 31.823 0.131 0.000 0.634 142 V HN 0.288 nan 8.190 nan 0.000 0.444 143 P HA -0.213 nan 4.420 nan 0.000 0.218 143 P C 1.475 178.909 177.300 0.223 0.000 1.148 143 P CA 1.834 65.011 63.100 0.129 0.000 0.822 143 P CB -0.193 31.540 31.700 0.056 0.000 0.784 144 W N 1.256 122.633 121.300 0.128 0.000 2.358 144 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 144 W C 2.510 179.131 176.519 0.170 0.000 1.208 144 W CA 1.542 58.977 57.345 0.150 0.000 1.274 144 W CB -1.251 28.369 29.460 0.266 0.000 1.138 144 W HN 0.091 nan 8.180 nan 0.000 0.515 145 H N -1.363 117.728 119.070 0.035 0.000 2.357 145 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 145 H C 2.179 177.463 175.328 -0.073 0.000 1.082 145 H CA 2.024 57.998 56.048 -0.124 0.000 1.342 145 H CB -0.465 29.305 29.762 0.013 0.000 1.389 145 H HN -0.016 nan 8.280 nan 0.000 0.511 146 V N 1.337 121.330 119.914 0.131 0.000 2.295 146 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 146 V C 2.693 178.788 176.094 0.001 0.000 1.049 146 V CA 1.761 64.087 62.300 0.044 0.000 1.024 146 V CB -0.576 31.224 31.823 -0.039 0.000 0.648 146 V HN 0.383 nan 8.190 nan 0.000 0.447 147 V N -2.814 117.126 119.914 0.044 0.000 3.510 147 V HA 0.105 4.225 4.120 -0.000 0.000 0.270 147 V C 1.570 177.752 176.094 0.147 0.000 1.201 147 V CA 1.402 63.756 62.300 0.090 0.000 1.166 147 V CB -0.201 31.767 31.823 0.242 0.000 0.825 147 V HN 0.401 nan 8.190 nan 0.000 0.484 148 S N 0.676 116.399 115.700 0.038 0.000 2.577 148 S HA 0.501 4.971 4.470 -0.000 0.000 0.219 148 S C 1.572 176.230 174.600 0.096 0.000 0.962 148 S CA 0.624 58.851 58.200 0.046 0.000 0.921 148 S CB 0.322 63.323 63.200 -0.333 0.000 0.789 148 S HN 1.278 nan 8.310 nan 0.000 0.497 149 G N 1.591 110.410 108.800 0.031 0.000 2.176 149 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 149 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 149 G C 0.232 175.117 174.900 -0.025 0.000 0.986 149 G CA 0.052 45.147 45.100 -0.008 0.000 0.643 149 G HN 0.483 nan 8.290 nan 0.000 0.522 150 M N 1.747 121.317 119.600 -0.050 0.000 3.436 150 M HA 0.417 4.897 4.480 -0.000 0.000 0.240 150 M C 0.306 176.733 176.300 0.211 0.000 1.469 150 M CA 0.300 55.559 55.300 -0.069 0.000 1.622 150 M CB -0.690 31.775 32.600 -0.225 0.000 1.098 150 M HN 0.592 nan 8.290 nan 0.000 0.568 151 N N 0.186 119.022 118.700 0.226 0.000 2.859 151 N HA 0.863 5.603 4.740 -0.000 0.000 0.250 151 N C -0.821 174.565 175.510 -0.207 0.000 1.341 151 N CA -0.831 52.268 53.050 0.080 0.000 0.881 151 N CB 1.229 39.719 38.487 0.005 0.000 1.516 151 N HN 0.198 nan 8.380 nan 0.000 0.503 152 G N -0.800 107.511 108.800 -0.816 0.000 2.694 152 G HA2 0.899 4.859 3.960 -0.000 0.000 0.246 152 G HA3 0.899 4.859 3.960 -0.000 0.000 0.246 152 G C -1.768 172.586 174.900 -0.909 0.000 1.205 152 G CA -0.226 44.373 45.100 -0.835 0.000 0.891 152 G HN 1.143 nan 8.290 nan 0.000 0.515 153 A N -1.019 121.368 122.820 -0.721 0.000 2.599 153 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 153 A C -1.109 176.462 177.584 -0.022 0.000 1.101 153 A CA -0.088 51.760 52.037 -0.316 0.000 0.674 153 A CB 1.150 19.893 19.000 -0.427 0.000 1.277 153 A HN 1.949 nan 8.150 nan 0.000 0.419 154 I N -2.023 118.598 120.570 0.085 0.000 3.042 154 I HA 0.867 5.037 4.170 -0.000 0.000 0.310 154 I C -0.791 175.353 176.117 0.045 0.000 1.117 154 I CA -1.146 60.197 61.300 0.071 0.000 1.003 154 I CB 2.322 40.432 38.000 0.183 0.000 1.228 154 I HN 0.787 nan 8.210 nan 0.000 0.443 155 M N 4.392 123.992 119.600 -0.000 0.000 2.197 155 M HA 0.560 5.040 4.480 -0.000 0.000 0.301 155 M C -1.952 174.383 176.300 0.059 0.000 0.987 155 M CA -0.671 54.644 55.300 0.026 0.000 0.921 155 M CB 1.910 34.479 32.600 -0.051 0.000 1.569 155 M HN 0.533 nan 8.290 nan 0.000 0.431 156 V N 6.795 126.806 119.914 0.161 0.000 2.277 156 V HA 0.338 4.458 4.120 -0.000 0.000 0.269 156 V C -0.057 176.156 176.094 0.199 0.000 1.036 156 V CA -0.547 61.836 62.300 0.138 0.000 0.821 156 V CB 0.716 32.652 31.823 0.189 0.000 1.052 156 V HN 0.823 nan 8.190 nan 0.000 0.462 157 L N 6.959 128.205 121.223 0.038 0.000 2.397 157 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 157 L C -2.125 174.828 176.870 0.139 0.000 1.148 157 L CA -1.582 53.281 54.840 0.039 0.000 0.825 157 L CB 1.011 42.962 42.059 -0.180 0.000 1.117 157 L HN 0.347 nan 8.230 nan 0.000 0.456 158 P HA 0.090 nan 4.420 nan 0.000 0.269 158 P C 0.057 177.478 177.300 0.202 0.000 1.209 158 P CA -0.167 63.018 63.100 0.141 0.000 0.776 158 P CB 0.523 32.273 31.700 0.084 0.000 0.876 159 R N 2.183 122.775 120.500 0.153 0.000 2.152 159 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 159 R C 1.364 177.697 176.300 0.054 0.000 1.117 159 R CA 1.191 57.349 56.100 0.096 0.000 0.981 159 R CB -0.225 30.089 30.300 0.023 0.000 0.870 159 R HN 0.629 nan 8.270 nan 0.000 0.451 160 E N 0.841 121.090 120.200 0.082 0.000 2.403 160 E HA 0.108 4.458 4.350 -0.000 0.000 0.188 160 E C 0.570 177.264 176.600 0.156 0.000 1.056 160 E CA 0.537 57.000 56.400 0.105 0.000 0.892 160 E CB -0.001 29.763 29.700 0.107 0.000 1.049 160 E HN 0.272 nan 8.360 nan 0.000 0.465 161 G N 1.045 109.906 108.800 0.102 0.000 2.782 161 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.228 161 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.228 161 G C -0.480 174.381 174.900 -0.066 0.000 1.372 161 G CA -0.239 44.858 45.100 -0.004 0.000 0.862 161 G HN 0.245 nan 8.290 nan 0.000 0.547 162 L N 0.541 121.621 121.223 -0.239 0.000 2.395 162 L HA 0.663 5.003 4.340 -0.000 0.000 0.269 162 L C 0.610 177.271 176.870 -0.348 0.000 1.133 162 L CA -0.483 54.171 54.840 -0.311 0.000 0.812 162 L CB 1.117 42.949 42.059 -0.377 0.000 1.125 162 L HN 0.707 nan 8.230 nan 0.000 0.452 163 H N -1.199 117.803 119.070 -0.113 0.000 2.980 163 H HA 0.292 4.848 4.556 -0.000 0.000 0.367 163 H C -0.871 174.430 175.328 -0.045 0.000 1.206 163 H CA -0.951 55.039 56.048 -0.096 0.000 1.126 163 H CB 1.348 31.075 29.762 -0.059 0.000 1.838 163 H HN 0.626 nan 8.280 nan 0.000 0.552 164 D N -0.239 120.116 120.400 -0.075 0.000 2.440 164 D HA 0.129 4.769 4.640 -0.000 0.000 0.269 164 D C 1.565 177.880 176.300 0.025 0.000 1.249 164 D CA -0.243 53.658 54.000 -0.165 0.000 1.055 164 D CB -0.060 40.519 40.800 -0.369 0.000 1.104 164 D HN 0.655 nan 8.370 nan 0.000 0.561 165 G N -1.423 107.389 108.800 0.021 0.000 2.679 165 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 165 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 165 G C 0.922 175.845 174.900 0.038 0.000 1.137 165 G CA 0.145 45.276 45.100 0.051 0.000 0.787 165 G HN 0.297 nan 8.290 nan 0.000 0.534 166 K N -0.197 120.219 120.400 0.027 0.000 2.387 166 K HA 0.255 4.575 4.320 -0.000 0.000 0.203 166 K C 1.460 178.070 176.600 0.017 0.000 1.030 166 K CA 0.412 56.710 56.287 0.019 0.000 1.099 166 K CB 1.126 33.636 32.500 0.016 0.000 0.863 166 K HN 0.294 nan 8.250 nan 0.000 0.529 167 G N 1.588 110.407 108.800 0.031 0.000 2.194 167 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 167 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 167 G C 0.021 175.000 174.900 0.132 0.000 0.987 167 G CA -0.112 45.008 45.100 0.033 0.000 0.635 167 G HN 0.205 nan 8.290 nan 0.000 0.520 168 K N 1.429 121.871 120.400 0.070 0.000 2.298 168 K HA 0.698 5.018 4.320 -0.000 0.000 0.280 168 K C 0.835 177.406 176.600 -0.050 0.000 1.032 168 K CA 0.658 56.960 56.287 0.025 0.000 0.958 168 K CB 1.094 33.566 32.500 -0.046 0.000 0.978 168 K HN 0.715 nan 8.250 nan 0.000 0.472 169 A N 3.656 126.385 122.820 -0.151 0.000 2.462 169 A HA 0.312 4.632 4.320 -0.000 0.000 0.243 169 A C -0.592 176.747 177.584 -0.408 0.000 1.076 169 A CA -0.086 51.651 52.037 -0.501 0.000 0.773 169 A CB -0.079 18.670 19.000 -0.418 0.000 1.010 169 A HN 0.650 nan 8.150 nan 0.000 0.493 170 L N 2.518 123.457 121.223 -0.474 0.000 2.372 170 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 170 L C -0.470 176.284 176.870 -0.194 0.000 0.989 170 L CA -0.205 54.346 54.840 -0.480 0.000 0.841 170 L CB 2.056 43.643 42.059 -0.786 0.000 1.225 170 L HN 0.709 nan 8.230 nan 0.000 0.414 171 T N 1.876 116.427 114.554 -0.004 0.000 2.791 171 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 171 T C -0.523 174.304 174.700 0.211 0.000 0.999 171 T CA -0.439 61.652 62.100 -0.015 0.000 0.952 171 T CB 0.469 69.275 68.868 -0.103 0.000 0.938 171 T HN 0.281 nan 8.240 nan 0.000 0.444 172 Y N 0.817 121.271 120.300 0.257 0.000 2.307 172 Y HA 0.515 5.065 4.550 -0.000 0.000 0.324 172 Y C 0.753 176.646 175.900 -0.011 0.000 1.238 172 Y CA -1.164 56.961 58.100 0.042 0.000 1.280 172 Y CB 0.536 38.966 38.460 -0.050 0.000 1.248 172 Y HN 0.399 nan 8.280 nan 0.000 0.508 173 D N 0.780 121.260 120.400 0.134 0.000 2.216 173 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 173 D C -0.099 176.269 176.300 0.113 0.000 0.960 173 D CA 1.053 55.098 54.000 0.076 0.000 0.861 173 D CB 0.351 41.174 40.800 0.039 0.000 0.985 173 D HN 0.559 nan 8.370 nan 0.000 0.493 174 K N -0.066 120.409 120.400 0.125 0.000 2.482 174 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 174 K C -1.147 175.394 176.600 -0.098 0.000 0.969 174 K CA -0.683 55.605 56.287 0.002 0.000 0.842 174 K CB 3.273 35.706 32.500 -0.112 0.000 1.359 174 K HN -0.140 nan 8.250 nan 0.000 0.441 175 I N 1.399 121.820 120.570 -0.249 0.000 2.619 175 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 175 I C -1.870 174.055 176.117 -0.320 0.000 1.100 175 I CA -0.681 60.423 61.300 -0.326 0.000 1.043 175 I CB 1.230 39.009 38.000 -0.369 0.000 1.239 175 I HN 0.567 nan 8.210 nan 0.000 0.420 176 Y N 6.162 126.430 120.300 -0.053 0.000 2.499 176 Y HA 0.440 4.990 4.550 -0.000 0.000 0.347 176 Y C -1.156 174.730 175.900 -0.023 0.000 0.987 176 Y CA -0.594 57.457 58.100 -0.082 0.000 1.044 176 Y CB 1.848 40.218 38.460 -0.151 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.592 122.891 120.300 -0.001 0.000 2.345 177 Y HA 0.664 5.214 4.550 -0.000 0.000 0.331 177 Y C -1.511 174.290 175.900 -0.165 0.000 0.959 177 Y CA -1.902 56.155 58.100 -0.071 0.000 1.204 177 Y CB 0.837 39.265 38.460 -0.053 0.000 1.135 177 Y HN 0.344 nan 8.280 nan 0.000 0.477 178 V N 6.708 126.382 119.914 -0.400 0.000 2.318 178 V HA 0.500 4.620 4.120 -0.000 0.000 0.271 178 V C 0.582 176.147 176.094 -0.880 0.000 1.030 178 V CA -0.436 61.430 62.300 -0.724 0.000 0.844 178 V CB 0.937 32.287 31.823 -0.788 0.000 1.015 178 V HN 0.997 nan 8.190 nan 0.000 0.460 179 G N 3.615 111.854 108.800 -0.935 0.000 2.325 179 G HA2 0.499 4.459 3.960 -0.000 0.000 0.298 179 G HA3 0.499 4.459 3.960 -0.000 0.000 0.298 179 G C -0.430 174.296 174.900 -0.289 0.000 1.134 179 G CA -0.284 44.452 45.100 -0.607 0.000 0.876 179 G HN 0.712 nan 8.290 nan 0.000 0.452 180 E N 1.389 121.510 120.200 -0.132 0.000 2.175 180 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 180 E C -0.730 175.823 176.600 -0.078 0.000 0.969 180 E CA -0.711 55.730 56.400 0.068 0.000 0.796 180 E CB 1.247 31.123 29.700 0.293 0.000 1.104 180 E HN 0.343 nan 8.360 nan 0.000 0.395 181 Q N 3.583 123.271 119.800 -0.187 0.000 2.321 181 Q HA 0.210 4.550 4.340 -0.000 0.000 0.270 181 Q C -1.792 173.914 176.000 -0.490 0.000 1.032 181 Q CA -0.829 54.730 55.803 -0.406 0.000 0.784 181 Q CB 1.332 29.672 28.738 -0.664 0.000 1.264 181 Q HN 0.552 nan 8.270 nan 0.000 0.448 182 D N 3.305 123.473 120.400 -0.386 0.000 2.249 182 D HA 0.298 4.938 4.640 -0.000 0.000 0.246 182 D C -0.801 175.247 176.300 -0.420 0.000 1.114 182 D CA -0.130 53.671 54.000 -0.333 0.000 0.854 182 D CB 0.454 41.172 40.800 -0.137 0.000 1.132 182 D HN 0.220 nan 8.370 nan 0.000 0.461 183 F N 1.037 120.804 119.950 -0.305 0.000 2.492 183 F HA 0.355 4.882 4.527 0.000 0.000 0.327 183 F C -0.472 175.055 175.800 -0.455 0.000 1.079 183 F CA -1.086 56.781 58.000 -0.222 0.000 0.967 183 F CB 1.573 40.461 39.000 -0.187 0.000 1.169 183 F HN 0.192 nan 8.300 nan 0.000 0.472 184 Y N 1.905 122.374 120.300 0.280 0.000 2.749 184 Y HA 0.490 5.040 4.550 -0.000 0.000 0.343 184 Y C -0.590 175.419 175.900 0.180 0.000 1.015 184 Y CA -1.004 57.215 58.100 0.198 0.000 1.270 184 Y CB 0.943 39.491 38.460 0.147 0.000 1.097 184 Y HN 0.147 nan 8.280 nan 0.000 0.571 185 V N 4.592 124.652 119.914 0.244 0.000 2.406 185 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 185 V C -2.116 174.194 176.094 0.360 0.000 1.043 185 V CA -2.276 60.157 62.300 0.221 0.000 0.915 185 V CB 1.169 32.984 31.823 -0.013 0.000 0.988 185 V HN 0.417 nan 8.190 nan 0.000 0.466 186 P HA 0.312 nan 4.420 nan 0.000 0.269 186 P C -0.447 177.029 177.300 0.294 0.000 1.215 186 P CA -0.107 63.174 63.100 0.301 0.000 0.780 186 P CB 0.609 32.514 31.700 0.343 0.000 0.898 187 R N 1.185 121.781 120.500 0.159 0.000 2.803 187 R HA 0.394 4.734 4.340 -0.000 0.000 0.276 187 R C -0.174 176.131 176.300 0.009 0.000 0.978 187 R CA -0.800 55.315 56.100 0.025 0.000 0.939 187 R CB 1.169 31.407 30.300 -0.103 0.000 1.179 187 R HN 0.495 nan 8.270 nan 0.000 0.472 188 D N -0.020 120.361 120.400 -0.031 0.000 2.478 188 D HA 0.028 4.668 4.640 -0.000 0.000 0.269 188 D C 0.478 176.757 176.300 -0.035 0.000 1.232 188 D CA -0.480 53.505 54.000 -0.025 0.000 1.059 188 D CB 0.507 41.285 40.800 -0.036 0.000 1.104 188 D HN 0.312 nan 8.370 nan 0.000 0.566 189 E N -0.750 119.434 120.200 -0.026 0.000 2.333 189 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 189 E C 0.692 177.270 176.600 -0.038 0.000 1.007 189 E CA 0.515 56.899 56.400 -0.026 0.000 0.845 189 E CB -0.214 29.475 29.700 -0.018 0.000 0.766 189 E HN 0.385 nan 8.360 nan 0.000 0.507 190 N N -0.166 118.506 118.700 -0.047 0.000 2.336 190 N HA -0.002 4.738 4.740 -0.000 0.000 0.189 190 N C 0.987 176.448 175.510 -0.081 0.000 1.113 190 N CA 0.814 53.831 53.050 -0.055 0.000 0.858 190 N CB 0.990 39.447 38.487 -0.050 0.000 0.970 190 N HN 0.263 nan 8.380 nan 0.000 0.471 191 G N 1.023 109.762 108.800 -0.102 0.000 2.136 191 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 191 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 191 G C 0.150 174.892 174.900 -0.263 0.000 0.989 191 G CA 0.390 45.394 45.100 -0.161 0.000 0.682 191 G HN 0.358 nan 8.290 nan 0.000 0.522 192 K N 0.402 120.682 120.400 -0.199 0.000 2.156 192 K HA 0.613 4.933 4.320 -0.000 0.000 0.271 192 K C 0.233 176.726 176.600 -0.177 0.000 0.995 192 K CA -0.935 55.232 56.287 -0.199 0.000 0.890 192 K CB 0.194 32.642 32.500 -0.086 0.000 1.073 192 K HN 0.181 nan 8.250 nan 0.000 0.454 193 Y N 2.909 123.218 120.300 0.015 0.000 2.620 193 Y HA 0.033 4.583 4.550 -0.000 0.000 0.330 193 Y C 0.677 176.566 175.900 -0.017 0.000 1.186 193 Y CA 0.184 58.300 58.100 0.027 0.000 1.467 193 Y CB 0.620 39.109 38.460 0.049 0.000 1.262 193 Y HN 0.326 nan 8.280 nan 0.000 0.550 194 K N 3.894 124.375 120.400 0.136 0.000 2.118 194 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 194 K C -0.631 175.874 176.600 -0.158 0.000 1.000 194 K CA -0.810 55.426 56.287 -0.085 0.000 0.929 194 K CB 0.944 33.326 32.500 -0.196 0.000 1.021 194 K HN 0.509 nan 8.250 nan 0.000 0.463 195 K N 1.663 121.875 120.400 -0.313 0.000 2.259 195 K HA 0.405 4.725 4.320 -0.000 0.000 0.249 195 K C -1.249 175.109 176.600 -0.404 0.000 0.942 195 K CA -0.749 55.424 56.287 -0.191 0.000 0.816 195 K CB 1.271 33.724 32.500 -0.078 0.000 1.155 195 K HN 0.383 nan 8.250 nan 0.000 0.428 196 Y N 0.077 120.479 120.300 0.170 0.000 2.512 196 Y HA 0.156 4.706 4.550 -0.000 0.000 0.348 196 Y C 1.065 177.105 175.900 0.233 0.000 0.990 196 Y CA -0.801 57.400 58.100 0.167 0.000 1.033 196 Y CB 1.907 40.445 38.460 0.130 0.000 1.259 196 Y HN 0.640 nan 8.280 nan 0.000 0.461 197 E N 1.555 121.909 120.200 0.257 0.000 2.028 197 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 197 E C 0.100 176.781 176.600 0.135 0.000 0.988 197 E CA 1.104 57.611 56.400 0.179 0.000 0.799 197 E CB 0.150 29.913 29.700 0.105 0.000 0.755 197 E HN 0.551 nan 8.360 nan 0.000 0.447 198 A N 0.637 123.450 122.820 -0.013 0.000 2.356 198 A HA 0.341 4.661 4.320 -0.000 0.000 0.323 198 A C -2.031 175.266 177.584 -0.478 0.000 1.119 198 A CA -1.495 50.434 52.037 -0.180 0.000 0.790 198 A CB 0.845 19.814 19.000 -0.052 0.000 1.273 198 A HN -0.144 nan 8.150 nan 0.000 0.452 199 P HA -0.152 nan 4.420 nan 0.000 0.216 199 P C 1.533 178.857 177.300 0.040 0.000 1.150 199 P CA 2.082 64.977 63.100 -0.341 0.000 0.837 199 P CB -0.010 31.630 31.700 -0.100 0.000 0.786 200 G N 0.513 109.340 108.800 0.046 0.000 2.432 200 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 200 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 200 G C 1.163 176.030 174.900 -0.055 0.000 1.135 200 G CA 0.729 45.850 45.100 0.035 0.000 0.767 200 G HN 0.173 nan 8.290 nan 0.000 0.550 201 D N 0.947 121.305 120.400 -0.071 0.000 2.218 201 D HA -0.020 4.620 4.640 -0.000 0.000 0.204 201 D C 2.567 178.702 176.300 -0.275 0.000 0.976 201 D CA 1.132 55.102 54.000 -0.050 0.000 0.853 201 D CB -0.195 40.672 40.800 0.112 0.000 0.939 201 D HN 0.371 nan 8.370 nan 0.000 0.481 202 A N -0.603 121.890 122.820 -0.545 0.000 2.218 202 A HA -0.027 4.293 4.320 -0.000 0.000 0.209 202 A C 1.834 179.180 177.584 -0.397 0.000 1.168 202 A CA -0.034 51.422 52.037 -0.968 0.000 0.804 202 A CB -0.558 17.848 19.000 -0.990 0.000 0.834 202 A HN 0.236 nan 8.150 nan 0.000 0.482 203 Y N 0.829 120.875 120.300 -0.423 0.000 2.053 203 Y HA -0.314 4.236 4.550 0.000 0.000 0.277 203 Y C 2.330 177.967 175.900 -0.438 0.000 1.159 203 Y CA 2.576 60.286 58.100 -0.649 0.000 1.125 203 Y CB -0.149 37.779 38.460 -0.886 0.000 0.969 203 Y HN 0.471 nan 8.280 nan 0.000 0.492 204 E N -0.311 119.740 120.200 -0.248 0.000 2.051 204 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 204 E C 1.789 178.259 176.600 -0.216 0.000 0.991 204 E CA 1.605 57.867 56.400 -0.229 0.000 0.799 204 E CB -0.145 29.519 29.700 -0.061 0.000 0.748 204 E HN 0.537 nan 8.360 nan 0.000 0.449 205 D N -0.465 119.855 120.400 -0.133 0.000 2.117 205 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 205 D C 1.930 178.197 176.300 -0.055 0.000 0.987 205 D CA 1.436 55.414 54.000 -0.037 0.000 0.829 205 D CB -0.496 40.361 40.800 0.094 0.000 0.961 205 D HN 0.172 nan 8.370 nan 0.000 0.460 206 T N 0.366 114.842 114.554 -0.131 0.000 2.737 206 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 206 T C 2.243 176.859 174.700 -0.140 0.000 1.038 206 T CA 0.599 62.666 62.100 -0.057 0.000 1.144 206 T CB -0.345 68.531 68.868 0.013 0.000 0.866 206 T HN -0.033 nan 8.240 nan 0.000 0.434 207 V N 1.673 121.365 119.914 -0.371 0.000 2.469 207 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 207 V C 2.500 178.473 176.094 -0.201 0.000 1.064 207 V CA 1.637 63.713 62.300 -0.374 0.000 1.066 207 V CB -0.527 30.936 31.823 -0.601 0.000 0.667 207 V HN 0.457 nan 8.190 nan 0.000 0.461 208 K N -0.124 120.189 120.400 -0.144 0.000 2.057 208 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 208 K C 2.016 178.606 176.600 -0.017 0.000 1.049 208 K CA 1.742 57.989 56.287 -0.067 0.000 0.931 208 K CB -0.128 32.350 32.500 -0.036 0.000 0.714 208 K HN 0.362 nan 8.250 nan 0.000 0.440 209 V N 1.450 121.381 119.914 0.027 0.000 2.358 209 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 209 V C 2.369 178.527 176.094 0.107 0.000 1.047 209 V CA 1.825 64.200 62.300 0.124 0.000 1.035 209 V CB -0.418 31.540 31.823 0.225 0.000 0.658 209 V HN 0.374 nan 8.190 nan 0.000 0.452 210 M N -0.420 119.134 119.600 -0.076 0.000 2.106 210 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 210 M C 2.357 178.526 176.300 -0.219 0.000 1.068 210 M CA 1.931 56.981 55.300 -0.416 0.000 1.100 210 M CB -0.521 31.824 32.600 -0.426 0.000 1.351 210 M HN 0.178 nan 8.290 nan 0.000 0.404 211 R N -0.249 120.183 120.500 -0.113 0.000 2.293 211 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 211 R C 2.096 178.390 176.300 -0.010 0.000 1.091 211 R CA 1.629 57.692 56.100 -0.062 0.000 1.004 211 R CB -0.627 29.641 30.300 -0.053 0.000 0.865 211 R HN 0.548 nan 8.270 nan 0.000 0.469 212 T N -1.787 112.785 114.554 0.030 0.000 3.088 212 T HA 0.077 4.427 4.350 -0.000 0.000 0.259 212 T C 1.074 175.826 174.700 0.087 0.000 1.122 212 T CA 0.105 62.242 62.100 0.062 0.000 1.095 212 T CB -0.124 68.797 68.868 0.090 0.000 0.930 212 T HN 0.270 nan 8.240 nan 0.000 0.508 213 L N 0.444 121.727 121.223 0.100 0.000 4.001 213 L HA -0.142 4.198 4.340 -0.000 0.000 0.413 213 L C -0.550 176.452 176.870 0.220 0.000 1.185 213 L CA 0.585 55.511 54.840 0.143 0.000 0.963 213 L CB -2.783 39.323 42.059 0.078 0.000 1.976 213 L HN 0.398 nan 8.230 nan 0.000 0.939 214 T N 0.522 115.239 114.554 0.272 0.000 2.934 214 T HA 0.417 4.767 4.350 -0.000 0.000 0.328 214 T C -2.149 172.626 174.700 0.125 0.000 1.068 214 T CA -0.978 61.222 62.100 0.167 0.000 1.018 214 T CB 1.953 70.882 68.868 0.102 0.000 1.009 214 T HN -0.002 nan 8.240 nan 0.000 0.471 215 P HA 0.144 nan 4.420 nan 0.000 0.271 215 P C 1.031 178.217 177.300 -0.191 0.000 1.218 215 P CA -0.275 62.516 63.100 -0.515 0.000 0.780 215 P CB 0.934 32.247 31.700 -0.646 0.000 0.901 216 T N -1.250 113.242 114.554 -0.105 0.000 3.014 216 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 216 T C 0.276 174.873 174.700 -0.172 0.000 1.078 216 T CA 0.891 63.003 62.100 0.021 0.000 1.135 216 T CB -0.515 68.521 68.868 0.280 0.000 0.895 216 T HN 0.510 nan 8.240 nan 0.000 0.480 217 H N -0.769 118.222 119.070 -0.131 0.000 2.806 217 H HA 0.715 5.271 4.556 -0.000 0.000 0.367 217 H C -1.475 173.764 175.328 -0.148 0.000 1.136 217 H CA -0.884 55.099 56.048 -0.107 0.000 1.178 217 H CB 2.308 32.042 29.762 -0.046 0.000 1.718 217 H HN 0.023 nan 8.280 nan 0.000 0.540 218 V N 3.288 123.158 119.914 -0.074 0.000 2.462 218 V HA 0.482 4.602 4.120 -0.000 0.000 0.288 218 V C -0.573 175.368 176.094 -0.256 0.000 1.020 218 V CA -0.742 61.449 62.300 -0.182 0.000 0.857 218 V CB 1.298 32.995 31.823 -0.209 0.000 1.013 218 V HN 0.682 nan 8.190 nan 0.000 0.431 219 V N 1.214 120.988 119.914 -0.233 0.000 3.102 219 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 219 V C -1.195 174.787 176.094 -0.185 0.000 1.135 219 V CA -0.852 61.282 62.300 -0.277 0.000 1.022 219 V CB 2.529 34.306 31.823 -0.076 0.000 1.056 219 V HN 0.399 nan 8.190 nan 0.000 0.436 220 F N 1.312 121.172 119.950 -0.150 0.000 2.422 220 F HA 0.564 5.091 4.527 -0.000 0.000 0.333 220 F C 1.232 176.917 175.800 -0.191 0.000 1.095 220 F CA -0.784 57.094 58.000 -0.203 0.000 1.038 220 F CB 0.571 39.451 39.000 -0.199 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.547 120.224 118.700 -0.038 0.000 2.727 221 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 221 N C 1.041 176.532 175.510 -0.032 0.000 1.048 221 N CA 0.628 53.623 53.050 -0.093 0.000 0.714 221 N CB -0.670 37.747 38.487 -0.116 0.000 0.959 221 N HN 1.173 nan 8.380 nan 0.000 0.544 222 G N -1.924 106.877 108.800 0.000 0.000 2.184 222 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.264 222 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.264 222 G C 0.019 174.969 174.900 0.083 0.000 0.975 222 G CA 0.822 45.969 45.100 0.079 0.000 0.642 222 G HN 1.408 nan 8.290 nan 0.000 0.536 223 A N -1.685 121.152 122.820 0.027 0.000 2.599 223 A HA 0.729 5.049 4.320 -0.000 0.000 0.294 223 A C -0.197 177.363 177.584 -0.039 0.000 1.055 223 A CA 0.084 52.116 52.037 -0.008 0.000 0.683 223 A CB 0.883 19.862 19.000 -0.036 0.000 1.278 223 A HN 1.457 nan 8.150 nan 0.000 0.412 224 V N 1.512 121.403 119.914 -0.038 0.000 2.694 224 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 224 V C 1.765 177.816 176.094 -0.071 0.000 1.054 224 V CA 2.067 64.328 62.300 -0.065 0.000 1.161 224 V CB 0.549 32.356 31.823 -0.027 0.000 0.916 224 V HN 2.518 nan 8.190 nan 0.000 0.490 225 G N 3.895 112.633 108.800 -0.103 0.000 2.175 225 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 225 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 225 G C 1.065 175.915 174.900 -0.084 0.000 0.979 225 G CA 0.687 45.726 45.100 -0.101 0.000 0.663 225 G HN 1.445 nan 8.290 nan 0.000 0.533 226 A N -0.547 122.233 122.820 -0.067 0.000 1.986 226 A HA 0.221 4.541 4.320 -0.000 0.000 0.220 226 A C 1.771 179.309 177.584 -0.077 0.000 1.171 226 A CA 1.615 53.619 52.037 -0.055 0.000 0.640 226 A CB -0.142 18.833 19.000 -0.042 0.000 0.811 226 A HN 0.964 nan 8.150 nan 0.000 0.451 227 L N 1.119 122.285 121.223 -0.095 0.000 3.047 227 L HA 0.250 4.590 4.340 -0.000 0.000 0.242 227 L C 0.161 176.933 176.870 -0.163 0.000 1.315 227 L CA -0.100 54.647 54.840 -0.154 0.000 1.042 227 L CB -0.210 41.735 42.059 -0.191 0.000 1.420 227 L HN 0.445 nan 8.230 nan 0.000 0.517 228 T N -4.212 110.269 114.554 -0.122 0.000 2.812 228 T HA 0.804 5.154 4.350 -0.000 0.000 0.294 228 T C 0.519 175.227 174.700 0.012 0.000 1.159 228 T CA -0.006 62.045 62.100 -0.082 0.000 1.008 228 T CB 2.464 71.214 68.868 -0.197 0.000 1.289 228 T HN 0.358 nan 8.240 nan 0.000 0.514 229 G N 2.066 110.923 108.800 0.095 0.000 2.583 229 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.292 229 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.292 229 G C 0.640 175.571 174.900 0.052 0.000 1.203 229 G CA 1.044 46.188 45.100 0.074 0.000 0.987 229 G HN 1.344 nan 8.290 nan 0.000 0.554 230 D N 0.691 121.115 120.400 0.040 0.000 2.351 230 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 230 D C 1.648 177.974 176.300 0.043 0.000 0.968 230 D CA 1.624 55.649 54.000 0.042 0.000 0.899 230 D CB -0.156 40.667 40.800 0.038 0.000 0.907 230 D HN 0.634 nan 8.370 nan 0.000 0.514 231 K N 0.019 120.432 120.400 0.021 0.000 2.455 231 K HA 0.397 4.717 4.320 -0.000 0.000 0.206 231 K C 0.380 176.931 176.600 -0.080 0.000 1.027 231 K CA -0.301 55.986 56.287 0.000 0.000 1.113 231 K CB 1.262 33.757 32.500 -0.008 0.000 0.850 231 K HN 0.101 nan 8.250 nan 0.000 0.503 232 A N 1.264 124.050 122.820 -0.058 0.000 2.425 232 A HA 0.233 4.553 4.320 -0.000 0.000 0.242 232 A C 0.290 177.717 177.584 -0.262 0.000 1.077 232 A CA -0.113 51.852 52.037 -0.119 0.000 0.781 232 A CB 0.129 19.142 19.000 0.022 0.000 1.020 232 A HN 0.215 nan 8.150 nan 0.000 0.494 233 M N 1.066 120.308 119.600 -0.597 0.000 2.202 233 M HA 0.362 4.842 4.480 -0.000 0.000 0.316 233 M C 0.653 176.728 176.300 -0.375 0.000 1.138 233 M CA 0.331 55.090 55.300 -0.903 0.000 1.151 233 M CB 0.930 32.290 32.600 -2.067 0.000 1.422 233 M HN 0.874 nan 8.290 nan 0.000 0.471 234 T N -0.899 113.669 114.554 0.023 0.000 2.906 234 T HA 0.932 5.282 4.350 -0.000 0.000 0.295 234 T C -0.912 173.942 174.700 0.258 0.000 1.061 234 T CA -0.860 61.346 62.100 0.177 0.000 1.000 234 T CB 2.067 71.023 68.868 0.147 0.000 1.103 234 T HN 0.891 nan 8.240 nan 0.000 0.486 235 A N 0.635 123.478 122.820 0.039 0.000 2.557 235 A HA 1.016 5.336 4.320 -0.000 0.000 0.292 235 A C -1.249 176.242 177.584 -0.156 0.000 1.139 235 A CA -0.677 51.292 52.037 -0.113 0.000 0.665 235 A CB 0.873 19.576 19.000 -0.495 0.000 1.285 235 A HN 1.878 nan 8.150 nan 0.000 0.433 236 A N -0.625 122.124 122.820 -0.117 0.000 2.469 236 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 236 A C -0.590 176.997 177.584 0.005 0.000 1.098 236 A CA -0.488 51.525 52.037 -0.040 0.000 0.737 236 A CB 0.995 20.002 19.000 0.010 0.000 1.312 236 A HN 1.639 nan 8.150 nan 0.000 0.414 237 V N 1.452 121.397 119.914 0.052 0.000 2.617 237 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 237 V C 1.609 177.740 176.094 0.061 0.000 1.040 237 V CA 2.275 64.629 62.300 0.091 0.000 1.149 237 V CB 0.269 32.141 31.823 0.082 0.000 0.914 237 V HN 2.184 nan 8.190 nan 0.000 0.487 238 G N 3.662 112.495 108.800 0.056 0.000 2.241 238 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 238 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 238 G C 0.223 175.141 174.900 0.030 0.000 0.998 238 G CA 0.276 45.392 45.100 0.026 0.000 0.621 238 G HN 0.728 nan 8.290 nan 0.000 0.519 239 E N 1.046 121.281 120.200 0.059 0.000 2.354 239 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 239 E C 0.077 176.704 176.600 0.044 0.000 1.036 239 E CA -0.385 56.049 56.400 0.058 0.000 0.876 239 E CB 0.348 30.086 29.700 0.064 0.000 1.009 239 E HN 0.308 nan 8.360 nan 0.000 0.416 240 K N 2.717 123.105 120.400 -0.018 0.000 2.240 240 K HA 0.358 4.678 4.320 -0.000 0.000 0.271 240 K C -1.229 175.236 176.600 -0.224 0.000 1.018 240 K CA -0.647 55.524 56.287 -0.192 0.000 0.874 240 K CB 1.718 34.132 32.500 -0.143 0.000 1.098 240 K HN 0.201 nan 8.250 nan 0.000 0.458 241 V N 4.127 123.865 119.914 -0.293 0.000 2.604 241 V HA 0.349 4.469 4.120 -0.000 0.000 0.305 241 V C -0.877 175.060 176.094 -0.261 0.000 1.043 241 V CA -1.072 61.148 62.300 -0.134 0.000 0.888 241 V CB 1.719 33.648 31.823 0.176 0.000 0.995 241 V HN 0.557 nan 8.190 nan 0.000 0.429 242 L N 5.927 127.014 121.223 -0.227 0.000 2.296 242 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 242 L C -0.592 176.267 176.870 -0.018 0.000 1.023 242 L CA 0.182 54.931 54.840 -0.152 0.000 0.812 242 L CB 1.052 42.852 42.059 -0.432 0.000 1.223 242 L HN 0.553 nan 8.230 nan 0.000 0.421 243 I N 6.199 126.838 120.570 0.115 0.000 2.359 243 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 243 I C -0.624 175.625 176.117 0.220 0.000 1.018 243 I CA -0.771 60.624 61.300 0.158 0.000 1.173 243 I CB 1.526 39.606 38.000 0.133 0.000 1.326 243 I HN 0.242 nan 8.210 nan 0.000 0.462 244 V N 5.864 125.894 119.914 0.193 0.000 2.465 244 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 244 V C -0.385 175.918 176.094 0.348 0.000 1.045 244 V CA -0.373 62.073 62.300 0.243 0.000 0.938 244 V CB 1.183 33.090 31.823 0.140 0.000 0.986 244 V HN 0.638 nan 8.190 nan 0.000 0.467 245 H N 2.688 121.909 119.070 0.253 0.000 2.667 245 H HA 0.677 5.233 4.556 0.000 0.000 0.353 245 H C -0.303 175.135 175.328 0.183 0.000 1.072 245 H CA -0.192 55.982 56.048 0.210 0.000 1.214 245 H CB 1.627 31.535 29.762 0.244 0.000 1.600 245 H HN 0.801 nan 8.280 nan 0.000 0.527 246 S N 4.524 120.434 115.700 0.350 0.000 2.599 246 S HA 0.453 4.923 4.470 -0.000 0.000 0.287 246 S C -1.260 173.448 174.600 0.180 0.000 1.105 246 S CA -0.949 57.401 58.200 0.251 0.000 0.899 246 S CB 2.494 65.824 63.200 0.217 0.000 1.100 246 S HN 0.612 nan 8.310 nan 0.000 0.482 247 Q N 0.641 120.498 119.800 0.095 0.000 2.526 247 Q HA 0.475 4.815 4.340 -0.000 0.000 0.238 247 Q C 0.087 176.083 176.000 -0.007 0.000 0.866 247 Q CA -0.286 55.536 55.803 0.033 0.000 0.801 247 Q CB 1.560 30.315 28.738 0.028 0.000 1.380 247 Q HN 0.989 nan 8.270 nan 0.000 0.446 248 A N 3.037 125.831 122.820 -0.043 0.000 2.167 248 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 248 A C 1.194 178.719 177.584 -0.098 0.000 1.151 248 A CA 1.668 53.657 52.037 -0.081 0.000 0.735 248 A CB 0.112 19.032 19.000 -0.134 0.000 0.802 248 A HN 0.631 nan 8.150 nan 0.000 0.467 249 N N -1.988 116.677 118.700 -0.059 0.000 2.218 249 N HA 0.133 4.873 4.740 -0.000 0.000 0.224 249 N C 0.157 175.669 175.510 0.003 0.000 1.248 249 N CA -0.038 52.991 53.050 -0.036 0.000 0.875 249 N CB 0.537 39.011 38.487 -0.021 0.000 1.165 249 N HN 0.336 nan 8.380 nan 0.000 0.485 250 R N 0.184 120.683 120.500 -0.001 0.000 2.698 250 R HA 0.283 4.623 4.340 -0.000 0.000 0.275 250 R C -1.448 174.828 176.300 -0.040 0.000 1.001 250 R CA -0.632 55.473 56.100 0.008 0.000 0.896 250 R CB 0.951 31.276 30.300 0.041 0.000 1.218 250 R HN 0.008 nan 8.270 nan 0.000 0.462 251 D N 1.100 121.472 120.400 -0.047 0.000 2.419 251 D HA 0.117 4.757 4.640 -0.000 0.000 0.236 251 D C -0.230 175.959 176.300 -0.184 0.000 1.165 251 D CA 0.833 54.727 54.000 -0.177 0.000 0.882 251 D CB 1.405 42.189 40.800 -0.026 0.000 1.201 251 D HN 0.429 nan 8.370 nan 0.000 0.443 252 T N -0.360 113.977 114.554 -0.363 0.000 2.843 252 T HA 0.580 4.930 4.350 -0.000 0.000 0.302 252 T C -1.525 172.986 174.700 -0.315 0.000 1.232 252 T CA -0.998 60.956 62.100 -0.243 0.000 1.009 252 T CB 0.998 69.766 68.868 -0.166 0.000 1.254 252 T HN 0.508 nan 8.240 nan 0.000 0.504 253 R N 2.164 122.543 120.500 -0.201 0.000 2.629 253 R HA 0.421 4.761 4.340 -0.000 0.000 0.275 253 R C -3.236 172.823 176.300 -0.402 0.000 1.719 253 R CA -1.816 54.188 56.100 -0.161 0.000 1.472 253 R CB 0.852 31.196 30.300 0.073 0.000 1.237 253 R HN 0.304 nan 8.270 nan 0.000 0.589 254 P HA 0.071 nan 4.420 nan 0.000 0.271 254 P C -0.921 175.548 177.300 -1.384 0.000 1.218 254 P CA -0.172 62.273 63.100 -1.092 0.000 0.780 254 P CB 0.624 31.637 31.700 -1.144 0.000 0.901 255 N N 2.525 120.630 118.700 -0.993 0.000 2.406 255 N HA 0.219 4.959 4.740 -0.000 0.000 0.283 255 N C -2.010 173.343 175.510 -0.262 0.000 1.074 255 N CA -0.540 52.124 53.050 -0.643 0.000 0.916 255 N CB 1.091 39.460 38.487 -0.196 0.000 1.639 255 N HN 0.135 nan 8.380 nan 0.000 0.485 256 L N 5.317 126.544 121.223 0.008 0.000 2.288 256 L HA 0.550 4.890 4.340 -0.000 0.000 0.283 256 L C -0.388 176.572 176.870 0.150 0.000 1.072 256 L CA -0.371 54.610 54.840 0.236 0.000 0.862 256 L CB -0.185 41.984 42.059 0.184 0.000 1.245 256 L HN 0.484 nan 8.230 nan 0.000 0.432 257 I N 6.453 127.149 120.570 0.210 0.000 2.581 257 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 257 I C 1.427 177.635 176.117 0.152 0.000 1.129 257 I CA 1.028 62.426 61.300 0.163 0.000 1.397 257 I CB -0.069 38.042 38.000 0.185 0.000 1.399 257 I HN 0.909 nan 8.210 nan 0.000 0.537 258 G N 4.067 112.886 108.800 0.031 0.000 2.238 258 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 258 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 258 G C 0.315 175.257 174.900 0.070 0.000 0.996 258 G CA -0.249 44.822 45.100 -0.049 0.000 0.632 258 G HN 0.945 nan 8.290 nan 0.000 0.503 259 G N -1.202 107.590 108.800 -0.014 0.000 3.257 259 G HA2 0.774 4.734 3.960 -0.000 0.000 0.205 259 G HA3 0.774 4.734 3.960 -0.000 0.000 0.205 259 G C -0.738 173.578 174.900 -0.973 0.000 1.234 259 G CA -0.016 44.831 45.100 -0.421 0.000 0.918 259 G HN 0.696 nan 8.290 nan 0.000 0.602 260 H N -2.591 115.997 119.070 -0.804 0.000 2.933 260 H HA 0.559 5.115 4.556 0.000 0.000 0.310 260 H C -0.173 174.936 175.328 -0.365 0.000 1.351 260 H CA -0.295 55.565 56.048 -0.313 0.000 1.137 260 H CB 1.514 31.221 29.762 -0.091 0.000 1.853 260 H HN 0.790 nan 8.280 nan 0.000 0.539 261 G N 0.194 109.005 108.800 0.019 0.000 2.800 261 G HA2 0.155 4.115 3.960 -0.000 0.000 0.340 261 G HA3 0.155 4.115 3.960 -0.000 0.000 0.340 261 G C -0.278 174.508 174.900 -0.190 0.000 1.089 261 G CA -0.386 44.511 45.100 -0.339 0.000 1.144 261 G HN 0.553 nan 8.290 nan 0.000 0.461 262 D N 1.087 121.486 120.400 -0.002 0.000 2.123 262 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 262 D C -0.129 175.772 176.300 -0.666 0.000 0.992 262 D CA 1.631 55.499 54.000 -0.220 0.000 0.833 262 D CB 0.091 40.872 40.800 -0.031 0.000 0.954 262 D HN 0.510 nan 8.370 nan 0.000 0.455 263 Y N -1.063 119.122 120.300 -0.191 0.000 2.354 263 Y HA 0.443 4.993 4.550 -0.000 0.000 0.330 263 Y C -0.598 174.958 175.900 -0.574 0.000 1.011 263 Y CA -0.893 56.931 58.100 -0.459 0.000 1.099 263 Y CB 2.286 40.367 38.460 -0.630 0.000 1.179 263 Y HN -0.419 nan 8.280 nan 0.000 0.442 264 V N 2.772 122.375 119.914 -0.518 0.000 2.443 264 V HA 0.229 4.348 4.120 -0.000 0.000 0.293 264 V C -0.981 174.910 176.094 -0.337 0.000 1.021 264 V CA -1.095 60.920 62.300 -0.476 0.000 0.848 264 V CB 1.508 32.951 31.823 -0.634 0.000 0.998 264 V HN 0.776 nan 8.190 nan 0.000 0.424 265 W N 4.016 125.322 121.300 0.010 0.000 2.085 265 W HA 0.348 5.008 4.660 0.000 0.000 0.392 265 W C 1.135 177.658 176.519 0.007 0.000 0.862 265 W CA -0.271 57.105 57.345 0.053 0.000 1.542 265 W CB 0.735 30.281 29.460 0.144 0.000 1.672 265 W HN 0.833 nan 8.180 nan 0.000 0.309 266 A N 1.828 124.730 122.820 0.137 0.000 1.940 266 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 266 A C 2.090 179.759 177.584 0.142 0.000 1.176 266 A CA 2.427 54.559 52.037 0.158 0.000 0.631 266 A CB -0.638 18.466 19.000 0.173 0.000 0.814 266 A HN 0.471 nan 8.150 nan 0.000 0.446 267 T N -4.414 110.209 114.554 0.114 0.000 3.148 267 T HA 0.370 4.720 4.350 -0.000 0.000 0.253 267 T C 1.456 176.131 174.700 -0.042 0.000 1.134 267 T CA 1.085 63.215 62.100 0.050 0.000 1.051 267 T CB -0.133 68.763 68.868 0.046 0.000 0.959 267 T HN 1.718 nan 8.240 nan 0.000 0.525 268 G N 1.544 110.335 108.800 -0.015 0.000 2.189 268 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 268 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 268 G C -0.059 174.513 174.900 -0.546 0.000 0.975 268 G CA 0.157 45.129 45.100 -0.214 0.000 0.644 268 G HN 0.607 nan 8.290 nan 0.000 0.537 269 K N 0.125 120.325 120.400 -0.333 0.000 2.265 269 K HA 0.530 4.850 4.320 -0.000 0.000 0.267 269 K C 0.817 177.321 176.600 -0.160 0.000 0.994 269 K CA -1.123 54.933 56.287 -0.386 0.000 0.860 269 K CB 0.680 33.072 32.500 -0.180 0.000 1.099 269 K HN 0.162 nan 8.250 nan 0.000 0.448 270 F N 0.695 120.557 119.950 -0.146 0.000 2.333 270 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 270 F C 1.464 177.300 175.800 0.061 0.000 1.083 270 F CA 0.363 58.253 58.000 -0.184 0.000 1.395 270 F CB 0.096 38.911 39.000 -0.308 0.000 1.056 270 F HN 0.440 nan 8.300 nan 0.000 0.529 271 N N -0.398 118.428 118.700 0.211 0.000 2.467 271 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 271 N C 0.085 175.698 175.510 0.173 0.000 1.106 271 N CA 0.559 53.712 53.050 0.172 0.000 0.892 271 N CB -0.087 38.470 38.487 0.117 0.000 0.969 271 N HN -0.005 nan 8.380 nan 0.000 0.454 272 T N 3.094 117.773 114.554 0.209 0.000 2.738 272 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 272 T C -2.496 172.362 174.700 0.264 0.000 0.962 272 T CA -1.323 60.890 62.100 0.187 0.000 0.972 272 T CB 1.734 70.692 68.868 0.150 0.000 0.928 272 T HN -0.050 nan 8.240 nan 0.000 0.474 273 P HA 0.064 nan 4.420 nan 0.000 0.263 273 P C -2.275 175.041 177.300 0.027 0.000 1.175 273 P CA -0.846 62.329 63.100 0.126 0.000 0.761 273 P CB -0.167 31.573 31.700 0.067 0.000 0.794 274 P HA 0.144 nan 4.420 nan 0.000 0.277 274 P C -0.616 176.535 177.300 -0.249 0.000 1.240 274 P CA -0.108 62.715 63.100 -0.460 0.000 0.798 274 P CB 0.863 31.841 31.700 -1.203 0.000 0.979 275 D N 0.105 120.372 120.400 -0.220 0.000 2.344 275 D HA 0.284 4.924 4.640 -0.000 0.000 0.244 275 D C 0.165 176.329 176.300 -0.227 0.000 1.134 275 D CA 0.061 53.968 54.000 -0.155 0.000 0.930 275 D CB 1.052 41.795 40.800 -0.095 0.000 1.175 275 D HN 0.205 nan 8.370 nan 0.000 0.437 276 V N -2.540 117.252 119.914 -0.203 0.000 3.001 276 V HA 0.430 4.550 4.120 -0.000 0.000 0.314 276 V C -0.356 175.601 176.094 -0.229 0.000 1.099 276 V CA -0.958 61.163 62.300 -0.299 0.000 0.989 276 V CB 2.062 33.689 31.823 -0.326 0.000 1.040 276 V HN 0.509 nan 8.190 nan 0.000 0.434 277 D N 0.040 120.281 120.400 -0.264 0.000 2.911 277 D HA -0.144 4.496 4.640 -0.000 0.000 0.227 277 D C 0.315 176.578 176.300 -0.061 0.000 1.164 277 D CA 1.101 54.993 54.000 -0.180 0.000 0.782 277 D CB -0.646 40.047 40.800 -0.179 0.000 1.094 277 D HN 0.816 nan 8.370 nan 0.000 0.425 278 Q N 0.135 119.916 119.800 -0.033 0.000 2.364 278 Q HA 0.072 4.412 4.340 -0.000 0.000 0.267 278 Q C 1.791 177.954 176.000 0.273 0.000 0.999 278 Q CA 0.457 56.327 55.803 0.112 0.000 0.886 278 Q CB 0.794 29.607 28.738 0.124 0.000 1.243 278 Q HN 0.605 nan 8.270 nan 0.000 0.415 279 E N 0.718 121.062 120.200 0.241 0.000 2.079 279 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 279 E C -0.279 176.420 176.600 0.165 0.000 0.961 279 E CA 0.483 57.000 56.400 0.196 0.000 0.823 279 E CB 0.361 30.109 29.700 0.081 0.000 0.789 279 E HN 0.363 nan 8.360 nan 0.000 0.459 280 T N 1.328 115.958 114.554 0.128 0.000 2.928 280 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 280 T C -1.376 173.437 174.700 0.188 0.000 1.000 280 T CA -0.879 61.192 62.100 -0.047 0.000 0.989 280 T CB 0.807 69.574 68.868 -0.168 0.000 1.005 280 T HN 0.342 nan 8.240 nan 0.000 0.442 281 W N 2.275 123.594 121.300 0.032 0.000 2.630 281 W HA 0.871 5.531 4.660 -0.000 0.000 0.365 281 W C -1.154 175.447 176.519 0.136 0.000 1.270 281 W CA -1.430 55.957 57.345 0.071 0.000 1.291 281 W CB 0.608 30.103 29.460 0.058 0.000 1.440 281 W HN 0.496 nan 8.180 nan 0.000 0.652 282 F N 1.785 121.858 119.950 0.206 0.000 2.539 282 F HA 0.620 5.147 4.527 0.000 0.000 0.318 282 F C -1.182 174.674 175.800 0.094 0.000 1.135 282 F CA -1.689 56.353 58.000 0.070 0.000 0.915 282 F CB 1.062 40.090 39.000 0.047 0.000 1.176 282 F HN 0.243 nan 8.300 nan 0.000 0.440 283 I N 8.297 128.534 120.570 -0.555 0.000 2.410 283 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 283 I C -2.352 173.371 176.117 -0.656 0.000 1.009 283 I CA -2.086 58.987 61.300 -0.379 0.000 1.111 283 I CB 2.020 39.913 38.000 -0.178 0.000 1.262 283 I HN 0.363 nan 8.210 nan 0.000 0.443 284 P HA 0.098 nan 4.420 nan 0.000 0.275 284 P C 0.204 177.426 177.300 -0.130 0.000 1.228 284 P CA -0.062 62.878 63.100 -0.267 0.000 0.786 284 P CB 0.827 32.535 31.700 0.013 0.000 0.927 285 G N 0.675 109.427 108.800 -0.080 0.000 2.321 285 G HA2 0.280 4.240 3.960 -0.000 0.000 0.237 285 G HA3 0.280 4.240 3.960 -0.000 0.000 0.237 285 G C 1.010 175.923 174.900 0.022 0.000 1.282 285 G CA 0.349 45.434 45.100 -0.026 0.000 0.886 285 G HN 0.907 nan 8.290 nan 0.000 0.528 286 G N -0.438 108.389 108.800 0.044 0.000 2.131 286 G HA2 0.299 4.259 3.960 -0.000 0.000 0.223 286 G HA3 0.299 4.259 3.960 -0.000 0.000 0.223 286 G C 0.291 175.319 174.900 0.213 0.000 0.990 286 G CA 0.723 45.916 45.100 0.154 0.000 0.671 286 G HN 2.165 nan 8.290 nan 0.000 0.521 287 A N -1.382 121.501 122.820 0.105 0.000 2.602 287 A HA 1.105 5.425 4.320 -0.000 0.000 0.290 287 A C -0.168 177.444 177.584 0.046 0.000 1.114 287 A CA 0.197 52.288 52.037 0.091 0.000 0.683 287 A CB 1.078 20.105 19.000 0.045 0.000 1.281 287 A HN 2.098 nan 8.150 nan 0.000 0.416 288 A N -0.511 122.316 122.820 0.012 0.000 2.356 288 A HA 0.944 5.264 4.320 -0.000 0.000 0.323 288 A C 0.147 177.735 177.584 0.007 0.000 1.119 288 A CA -0.079 51.973 52.037 0.026 0.000 0.790 288 A CB 1.525 20.513 19.000 -0.019 0.000 1.273 288 A HN 2.252 nan 8.150 nan 0.000 0.452 289 G N -1.123 107.740 108.800 0.106 0.000 2.680 289 G HA2 0.832 4.792 3.960 -0.000 0.000 0.290 289 G HA3 0.832 4.792 3.960 -0.000 0.000 0.290 289 G C -0.938 174.100 174.900 0.231 0.000 1.355 289 G CA -0.066 45.123 45.100 0.150 0.000 0.903 289 G HN 1.825 nan 8.290 nan 0.000 0.474 290 A N -1.035 121.962 122.820 0.296 0.000 2.488 290 A HA 0.935 5.255 4.320 -0.000 0.000 0.298 290 A C -0.480 177.333 177.584 0.380 0.000 1.044 290 A CA 0.032 52.290 52.037 0.370 0.000 0.693 290 A CB 1.581 20.815 19.000 0.391 0.000 1.272 290 A HN 2.188 nan 8.150 nan 0.000 0.402 291 A N 1.037 124.019 122.820 0.271 0.000 2.386 291 A HA 0.819 5.139 4.320 -0.000 0.000 0.311 291 A C -1.383 176.357 177.584 0.259 0.000 1.068 291 A CA -0.414 51.650 52.037 0.045 0.000 0.743 291 A CB 0.937 19.726 19.000 -0.351 0.000 1.258 291 A HN 1.525 nan 8.150 nan 0.000 0.429 292 F N 2.118 122.132 119.950 0.108 0.000 2.467 292 F HA 0.694 5.221 4.527 0.000 0.000 0.336 292 F C -1.304 174.606 175.800 0.183 0.000 1.123 292 F CA -0.673 57.453 58.000 0.210 0.000 0.964 292 F CB 1.450 40.642 39.000 0.319 0.000 1.136 292 F HN 0.596 nan 8.300 nan 0.000 0.447 293 Y N 3.420 123.644 120.300 -0.126 0.000 2.504 293 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 293 Y C -1.121 174.610 175.900 -0.281 0.000 1.023 293 Y CA -1.019 56.980 58.100 -0.169 0.000 1.020 293 Y CB 2.080 40.309 38.460 -0.385 0.000 1.282 293 Y HN 0.524 nan 8.280 nan 0.000 0.454 294 T N 7.103 121.164 114.554 -0.822 0.000 2.770 294 T HA 0.380 4.730 4.350 -0.000 0.000 0.297 294 T C -0.666 173.402 174.700 -1.052 0.000 0.997 294 T CA -0.272 61.458 62.100 -0.617 0.000 0.949 294 T CB -0.372 68.361 68.868 -0.226 0.000 0.941 294 T HN 0.363 nan 8.240 nan 0.000 0.457 295 F N 2.400 121.985 119.950 -0.609 0.000 2.572 295 F HA 0.111 4.638 4.527 0.000 0.000 0.370 295 F C 1.788 177.470 175.800 -0.195 0.000 1.103 295 F CA 0.301 58.073 58.000 -0.379 0.000 1.286 295 F CB 0.731 39.615 39.000 -0.193 0.000 1.105 295 F HN 0.608 nan 8.300 nan 0.000 0.583 296 Q N 0.702 120.561 119.800 0.099 0.000 2.211 296 Q HA 0.169 4.509 4.340 -0.000 0.000 0.242 296 Q C -0.334 175.711 176.000 0.074 0.000 0.825 296 Q CA 0.028 55.866 55.803 0.059 0.000 0.951 296 Q CB 1.012 29.760 28.738 0.016 0.000 1.130 296 Q HN 0.549 nan 8.270 nan 0.000 0.496 297 Q N 1.023 120.959 119.800 0.227 0.000 2.372 297 Q HA 0.438 4.778 4.340 -0.000 0.000 0.273 297 Q C -2.587 173.654 176.000 0.402 0.000 1.078 297 Q CA -1.870 54.029 55.803 0.160 0.000 0.806 297 Q CB 2.703 31.457 28.738 0.025 0.000 1.332 297 Q HN -0.013 nan 8.270 nan 0.000 0.435 298 P HA 0.570 nan 4.420 nan 0.000 0.281 298 P C -0.046 177.500 177.300 0.410 0.000 1.281 298 P CA 0.175 63.490 63.100 0.358 0.000 0.811 298 P CB 1.335 33.204 31.700 0.281 0.000 1.154 299 G N -0.622 108.362 108.800 0.307 0.000 2.422 299 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.607 299 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.607 299 G C -1.375 173.676 174.900 0.251 0.000 1.270 299 G CA -0.453 44.776 45.100 0.216 0.000 0.992 299 G HN 0.695 nan 8.290 nan 0.000 0.499 300 I N 0.134 120.780 120.570 0.126 0.000 2.396 300 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 300 I C -0.603 175.596 176.117 0.136 0.000 0.999 300 I CA -0.984 60.408 61.300 0.153 0.000 1.310 300 I CB 0.610 38.606 38.000 -0.007 0.000 1.404 300 I HN 0.509 nan 8.210 nan 0.000 0.496 301 Y N 5.341 125.759 120.300 0.197 0.000 2.524 301 Y HA 0.705 5.255 4.550 -0.000 0.000 0.344 301 Y C 0.138 176.231 175.900 0.323 0.000 1.012 301 Y CA -0.837 57.425 58.100 0.270 0.000 1.068 301 Y CB 1.993 40.680 38.460 0.378 0.000 1.249 301 Y HN 0.568 nan 8.280 nan 0.000 0.468 302 A N 1.984 125.088 122.820 0.473 0.000 2.330 302 A HA 0.634 4.954 4.320 -0.000 0.000 0.327 302 A C -2.169 175.717 177.584 0.503 0.000 1.155 302 A CA -0.605 51.738 52.037 0.509 0.000 0.803 302 A CB 0.513 19.767 19.000 0.423 0.000 1.208 302 A HN 0.674 nan 8.150 nan 0.000 0.477 303 Y N 2.901 123.413 120.300 0.354 0.000 2.326 303 Y HA 0.539 5.089 4.550 -0.000 0.000 0.331 303 Y C -0.404 175.643 175.900 0.245 0.000 0.962 303 Y CA -0.721 57.544 58.100 0.274 0.000 1.167 303 Y CB 1.546 40.194 38.460 0.312 0.000 1.148 303 Y HN 0.905 nan 8.280 nan 0.000 0.463 304 V N 2.943 122.701 119.914 -0.260 0.000 3.160 304 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 304 V C -1.112 174.818 176.094 -0.273 0.000 1.181 304 V CA -1.183 61.001 62.300 -0.192 0.000 1.047 304 V CB 2.019 33.660 31.823 -0.304 0.000 1.068 304 V HN 0.805 nan 8.190 nan 0.000 0.441 305 N N 1.008 119.614 118.700 -0.157 0.000 2.408 305 N HA 0.170 4.910 4.740 -0.000 0.000 0.257 305 N C 0.316 175.721 175.510 -0.175 0.000 1.064 305 N CA -0.019 52.940 53.050 -0.152 0.000 0.952 305 N CB 0.455 38.875 38.487 -0.112 0.000 1.093 305 N HN 0.955 nan 8.380 nan 0.000 0.490 306 H N 3.092 122.040 119.070 -0.204 0.000 2.612 306 H HA 0.013 4.569 4.556 0.000 0.000 0.285 306 H C -0.353 174.931 175.328 -0.073 0.000 1.066 306 H CA 0.167 56.135 56.048 -0.134 0.000 1.180 306 H CB -0.122 29.562 29.762 -0.130 0.000 1.312 306 H HN 0.533 nan 8.280 nan 0.000 0.606 307 N N 1.335 120.030 118.700 -0.008 0.000 2.437 307 N HA -0.003 4.737 4.740 -0.000 0.000 0.243 307 N C 1.062 176.524 175.510 -0.080 0.000 1.041 307 N CA -0.247 52.806 53.050 0.005 0.000 0.940 307 N CB 0.528 39.010 38.487 -0.008 0.000 1.133 307 N HN 0.299 nan 8.380 nan 0.000 0.506 308 L N 3.656 124.839 121.223 -0.066 0.000 2.265 308 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 308 L C 1.927 178.804 176.870 0.011 0.000 1.117 308 L CA 0.878 55.689 54.840 -0.048 0.000 0.782 308 L CB -0.143 41.942 42.059 0.042 0.000 0.914 308 L HN 0.589 nan 8.230 nan 0.000 0.441 309 I N -0.397 120.167 120.570 -0.011 0.000 2.233 309 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 309 I C 2.404 178.475 176.117 -0.076 0.000 1.093 309 I CA 1.206 62.498 61.300 -0.013 0.000 1.380 309 I CB -0.262 37.730 38.000 -0.014 0.000 1.067 309 I HN 0.236 nan 8.210 nan 0.000 0.413 310 E N 1.127 121.261 120.200 -0.111 0.000 2.110 310 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 310 E C 2.327 178.762 176.600 -0.276 0.000 0.988 310 E CA 1.318 57.617 56.400 -0.167 0.000 0.804 310 E CB -0.178 29.435 29.700 -0.146 0.000 0.745 310 E HN 0.521 nan 8.360 nan 0.000 0.458 311 A N 0.664 123.266 122.820 -0.363 0.000 1.855 311 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 311 A C 1.799 178.953 177.584 -0.718 0.000 1.191 311 A CA 1.180 52.825 52.037 -0.652 0.000 0.613 311 A CB -0.606 17.846 19.000 -0.913 0.000 0.829 311 A HN 0.205 nan 8.150 nan 0.000 0.442 312 F N -0.922 118.948 119.950 -0.133 0.000 2.698 312 F HA 0.128 4.655 4.527 -0.000 0.000 0.295 312 F C 2.307 178.051 175.800 -0.094 0.000 1.124 312 F CA 0.493 58.432 58.000 -0.103 0.000 1.426 312 F CB 0.374 39.325 39.000 -0.081 0.000 1.120 312 F HN 0.123 nan 8.300 nan 0.000 0.583 313 E N -0.171 120.038 120.200 0.016 0.000 2.206 313 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 313 E C 1.904 178.450 176.600 -0.091 0.000 0.935 313 E CA 0.640 57.028 56.400 -0.021 0.000 0.875 313 E CB -0.122 29.564 29.700 -0.024 0.000 0.841 313 E HN 0.272 nan 8.360 nan 0.000 0.477 314 L N -0.715 120.426 121.223 -0.136 0.000 2.477 314 L HA 0.284 4.624 4.340 -0.000 0.000 0.220 314 L C 1.475 178.231 176.870 -0.189 0.000 1.106 314 L CA 1.087 55.819 54.840 -0.179 0.000 0.851 314 L CB 0.188 42.146 42.059 -0.170 0.000 0.994 314 L HN 0.302 nan 8.230 nan 0.000 0.462 315 G N -1.279 107.382 108.800 -0.232 0.000 2.205 315 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.180 315 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.180 315 G C 0.623 175.224 174.900 -0.500 0.000 1.004 315 G CA -0.126 44.809 45.100 -0.274 0.000 0.670 315 G HN 0.429 nan 8.290 nan 0.000 0.496 316 A N 0.210 122.652 122.820 -0.630 0.000 3.118 316 A HA 0.828 5.148 4.320 -0.000 0.000 0.256 316 A C 0.751 177.730 177.584 -1.009 0.000 1.667 316 A CA 1.238 52.618 52.037 -1.096 0.000 1.338 316 A CB -0.704 17.843 19.000 -0.755 0.000 1.127 316 A HN 2.022 nan 8.150 nan 0.000 0.634 317 A N 0.218 122.588 122.820 -0.750 0.000 2.427 317 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 317 A C -0.190 177.381 177.584 -0.022 0.000 1.036 317 A CA 0.170 52.031 52.037 -0.293 0.000 0.701 317 A CB 1.173 19.916 19.000 -0.429 0.000 1.250 317 A HN 1.633 nan 8.150 nan 0.000 0.412 318 A N 1.605 124.574 122.820 0.249 0.000 2.437 318 A HA 0.926 5.246 4.320 -0.000 0.000 0.292 318 A C -0.696 176.988 177.584 0.168 0.000 1.173 318 A CA -0.555 51.559 52.037 0.128 0.000 0.785 318 A CB 1.002 20.129 19.000 0.212 0.000 1.351 318 A HN 0.983 nan 8.150 nan 0.000 0.431 319 H N -1.542 117.575 119.070 0.078 0.000 2.797 319 H HA 0.639 5.195 4.556 -0.000 0.000 0.372 319 H C -1.851 173.471 175.328 -0.010 0.000 1.168 319 H CA -0.456 55.672 56.048 0.133 0.000 1.163 319 H CB 2.096 31.923 29.762 0.108 0.000 1.778 319 H HN 0.494 nan 8.280 nan 0.000 0.551 320 F N 1.115 121.214 119.950 0.249 0.000 2.540 320 F HA 0.354 4.881 4.527 0.000 0.000 0.317 320 F C -0.402 175.468 175.800 0.117 0.000 1.104 320 F CA -0.780 57.276 58.000 0.092 0.000 0.913 320 F CB 1.793 40.817 39.000 0.039 0.000 1.170 320 F HN 0.206 nan 8.300 nan 0.000 0.450 321 K N 3.338 123.866 120.400 0.212 0.000 2.265 321 K HA 0.674 4.994 4.320 -0.000 0.000 0.267 321 K C -1.360 175.304 176.600 0.107 0.000 0.994 321 K CA -0.687 55.695 56.287 0.159 0.000 0.860 321 K CB 2.065 34.625 32.500 0.100 0.000 1.099 321 K HN 0.295 nan 8.250 nan 0.000 0.448 322 V N 2.778 122.761 119.914 0.115 0.000 2.444 322 V HA 0.238 4.358 4.120 -0.000 0.000 0.294 322 V C 0.215 176.357 176.094 0.079 0.000 1.022 322 V CA -0.915 61.387 62.300 0.003 0.000 0.850 322 V CB 1.621 33.392 31.823 -0.087 0.000 0.992 322 V HN 0.924 nan 8.190 nan 0.000 0.426 323 T N 1.387 115.968 114.554 0.045 0.000 2.899 323 T HA 0.870 5.220 4.350 -0.000 0.000 0.284 323 T C 0.333 175.082 174.700 0.083 0.000 1.004 323 T CA 0.229 62.371 62.100 0.070 0.000 1.043 323 T CB 1.688 70.588 68.868 0.052 0.000 1.013 323 T HN 1.830 nan 8.240 nan 0.000 0.518 324 G N 0.584 109.440 108.800 0.095 0.000 2.343 324 G HA2 0.207 4.167 3.960 -0.000 0.000 0.465 324 G HA3 0.207 4.167 3.960 -0.000 0.000 0.465 324 G C -1.559 173.419 174.900 0.131 0.000 1.282 324 G CA -1.016 44.143 45.100 0.099 0.000 0.996 324 G HN 0.792 nan 8.290 nan 0.000 0.521 325 E N 0.089 120.360 120.200 0.118 0.000 2.259 325 E HA 0.205 4.555 4.350 -0.000 0.000 0.281 325 E C 0.040 176.743 176.600 0.172 0.000 1.027 325 E CA -0.587 55.898 56.400 0.142 0.000 0.838 325 E CB 1.419 31.175 29.700 0.095 0.000 1.066 325 E HN 0.543 nan 8.360 nan 0.000 0.401 326 W N 4.089 125.423 121.300 0.056 0.000 2.181 326 W HA 0.020 4.680 4.660 -0.000 0.000 0.335 326 W C -0.200 176.352 176.519 0.056 0.000 1.310 326 W CA 0.023 57.404 57.345 0.060 0.000 1.226 326 W CB 0.691 30.178 29.460 0.045 0.000 1.155 326 W HN 0.324 nan 8.180 nan 0.000 0.565 327 N N 4.461 122.656 118.700 -0.841 0.000 2.546 327 N HA 0.026 4.766 4.740 -0.000 0.000 0.238 327 N C 0.252 175.419 175.510 -0.572 0.000 0.984 327 N CA -0.063 52.683 53.050 -0.507 0.000 0.935 327 N CB 0.591 38.853 38.487 -0.376 0.000 1.122 327 N HN 0.390 nan 8.380 nan 0.000 0.510 328 D N 1.421 121.736 120.400 -0.142 0.000 2.348 328 D HA -0.126 4.514 4.640 -0.000 0.000 0.216 328 D C 0.732 177.051 176.300 0.033 0.000 0.970 328 D CA 0.567 54.621 54.000 0.090 0.000 0.889 328 D CB 0.517 41.438 40.800 0.201 0.000 0.912 328 D HN 0.610 nan 8.370 nan 0.000 0.524 329 D N 0.746 121.127 120.400 -0.032 0.000 2.103 329 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 329 D C 2.322 178.605 176.300 -0.028 0.000 0.978 329 D CA 0.488 54.478 54.000 -0.017 0.000 0.829 329 D CB -0.053 40.731 40.800 -0.026 0.000 0.981 329 D HN 0.152 nan 8.370 nan 0.000 0.464 330 L N -0.927 120.243 121.223 -0.087 0.000 2.056 330 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 330 L C 1.327 178.181 176.870 -0.028 0.000 1.078 330 L CA 0.589 55.383 54.840 -0.077 0.000 0.749 330 L CB -0.066 41.904 42.059 -0.147 0.000 0.901 330 L HN 0.172 nan 8.230 nan 0.000 0.433 331 M N -1.497 118.089 119.600 -0.022 0.000 2.373 331 M HA 0.302 4.782 4.480 -0.000 0.000 0.290 331 M C -1.528 174.991 176.300 0.365 0.000 1.143 331 M CA -0.152 55.243 55.300 0.159 0.000 0.949 331 M CB 2.381 35.120 32.600 0.231 0.000 1.756 331 M HN -0.235 nan 8.290 nan 0.000 0.494 332 T N 1.329 116.059 114.554 0.293 0.000 2.942 332 T HA 0.381 4.731 4.350 -0.000 0.000 0.327 332 T C -1.626 173.164 174.700 0.149 0.000 1.360 332 T CA -0.367 61.904 62.100 0.286 0.000 1.055 332 T CB 1.877 70.878 68.868 0.222 0.000 1.261 332 T HN 0.677 nan 8.240 nan 0.000 0.485 333 S N 3.165 118.916 115.700 0.085 0.000 2.411 333 S HA 0.306 4.776 4.470 -0.000 0.000 0.304 333 S C 1.467 176.085 174.600 0.030 0.000 1.098 333 S CA -0.640 57.579 58.200 0.032 0.000 1.068 333 S CB -0.122 63.065 63.200 -0.022 0.000 1.032 333 S HN 0.543 nan 8.310 nan 0.000 0.511 334 V N 5.019 124.955 119.914 0.036 0.000 2.407 334 V HA 0.032 4.152 4.120 -0.000 0.000 0.248 334 V C 0.701 176.804 176.094 0.016 0.000 1.055 334 V CA 1.200 63.518 62.300 0.030 0.000 1.049 334 V CB -0.473 31.367 31.823 0.030 0.000 0.662 334 V HN 0.738 nan 8.190 nan 0.000 0.455 335 L N -0.001 121.228 121.223 0.010 0.000 2.446 335 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 335 L C -0.091 176.775 176.870 -0.006 0.000 0.975 335 L CA -0.520 54.321 54.840 0.002 0.000 0.848 335 L CB 1.038 43.099 42.059 0.003 0.000 1.225 335 L HN 0.029 nan 8.230 nan 0.000 0.410 336 A N 5.623 128.435 122.820 -0.014 0.000 2.406 336 A HA 0.616 4.936 4.320 -0.000 0.000 0.243 336 A C -2.241 175.330 177.584 -0.020 0.000 1.082 336 A CA -0.951 51.071 52.037 -0.024 0.000 0.786 336 A CB -0.719 18.262 19.000 -0.032 0.000 1.029 336 A HN 0.676 nan 8.150 nan 0.000 0.495 337 P HA 0.087 nan 4.420 nan 0.000 0.258 337 P C -0.424 176.866 177.300 -0.018 0.000 1.172 337 P CA 0.994 64.082 63.100 -0.020 0.000 0.762 337 P CB 0.290 31.975 31.700 -0.025 0.000 0.764 338 S N 1.306 116.997 115.700 -0.014 0.000 2.565 338 S HA 0.689 5.159 4.470 -0.000 0.000 0.269 338 S C 0.142 174.736 174.600 -0.010 0.000 1.153 338 S CA -0.757 57.436 58.200 -0.012 0.000 0.835 338 S CB 1.025 64.219 63.200 -0.011 0.000 1.122 338 S HN 0.494 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925