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 2uvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLPETPVPF KSGTGAIDND TVYIGLGSAG TAWYKLDTQA KDKKWTALAA DATA SEQUENCE FPGGPRDQAT SAFIDGNLYV FGGIGKNSEG LTQVFNDVHK YNPKTNSWVK DATA SEQUENCE LXSHAPXGXA GHVTFVHNGK AYVTGGVNQN IFNGYFEDLN EAGKDSTAID DATA SEQUENCE KINAHYFDKK AEDYFFNKFL LSFDPSTQQW SYAGESPWYG TAGAAVVNKG DATA SEQUENCE DKTWLINGEA KPGLRTDAVF ELDFTXXXLK WNKLAPVSSP DGVAGGFAGI DATA SEQUENCE SNDSLIFAGG AGFKGSRENY QNGKNYAHEG LKKSYSTDIH LWHXXXWDKS DATA SEQUENCE GELSQGRAYG VSLPWNNSLL IIGGETAGGK AVTDSVLITV XDNKVTVQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 2 V N 4.291 124.237 119.914 0.054 0.000 2.223 2 V HA -0.018 4.101 4.120 -0.001 0.000 0.244 2 V C 1.311 177.445 176.094 0.067 0.000 1.045 2 V CA 1.724 64.075 62.300 0.084 0.000 1.000 2 V CB -0.522 31.383 31.823 0.136 0.000 0.635 2 V HN 0.694 nan 8.190 nan 0.000 0.445 3 L N -0.084 121.161 121.223 0.037 0.000 2.454 3 L HA 0.337 4.677 4.340 -0.001 0.000 0.256 3 L C -2.214 174.662 176.870 0.009 0.000 1.136 3 L CA -1.900 52.916 54.840 -0.040 0.000 0.804 3 L CB 0.000 42.005 42.059 -0.091 0.000 1.181 3 L HN 0.073 nan 8.230 nan 0.000 0.469 4 P HA -0.019 nan 4.420 nan 0.000 0.268 4 P C -0.864 176.568 177.300 0.221 0.000 1.208 4 P CA -0.202 62.919 63.100 0.034 0.000 0.777 4 P CB 0.266 31.923 31.700 -0.071 0.000 0.875 5 E N 0.582 120.866 120.200 0.140 0.000 2.442 5 E HA 0.021 4.370 4.350 -0.001 0.000 0.262 5 E C 0.303 176.952 176.600 0.082 0.000 1.004 5 E CA 0.467 56.924 56.400 0.096 0.000 0.928 5 E CB -0.204 29.512 29.700 0.026 0.000 0.937 5 E HN 0.467 nan 8.360 nan 0.000 0.446 6 T N 0.178 114.654 114.554 -0.130 0.000 2.926 6 T HA 0.100 4.450 4.350 -0.001 0.000 0.307 6 T C -1.801 172.610 174.700 -0.482 0.000 1.059 6 T CA -1.426 60.304 62.100 -0.617 0.000 1.122 6 T CB 0.646 69.101 68.868 -0.688 0.000 0.972 6 T HN 0.121 nan 8.240 nan 0.000 0.545 7 P HA 0.030 nan 4.420 nan 0.000 0.219 7 P C 0.364 177.500 177.300 -0.272 0.000 1.146 7 P CA 0.688 63.509 63.100 -0.465 0.000 0.808 7 P CB -0.088 31.160 31.700 -0.753 0.000 0.779 8 V N -7.679 112.068 119.914 -0.279 0.000 3.078 8 V HA 0.651 4.770 4.120 -0.001 0.000 0.311 8 V C -3.084 172.964 176.094 -0.076 0.000 1.138 8 V CA -3.330 58.901 62.300 -0.114 0.000 1.007 8 V CB 1.559 33.358 31.823 -0.041 0.000 1.045 8 V HN -0.355 nan 8.190 nan 0.000 0.432 9 P HA 0.248 nan 4.420 nan 0.000 0.266 9 P C -1.172 176.194 177.300 0.110 0.000 1.195 9 P CA 0.467 63.585 63.100 0.030 0.000 0.768 9 P CB 0.007 31.715 31.700 0.013 0.000 0.838 10 F N 4.018 123.916 119.950 -0.086 0.000 2.824 10 F HA 0.331 4.857 4.527 -0.001 0.000 0.375 10 F C -0.280 175.496 175.800 -0.041 0.000 1.190 10 F CA -0.943 56.998 58.000 -0.099 0.000 1.180 10 F CB 0.647 39.548 39.000 -0.166 0.000 1.477 10 F HN 0.119 nan 8.300 nan 0.000 0.542 11 K N 1.084 121.318 120.400 -0.276 0.000 2.281 11 K HA 0.714 5.033 4.320 -0.001 0.000 0.242 11 K C 0.281 176.681 176.600 -0.333 0.000 0.971 11 K CA -0.636 55.490 56.287 -0.268 0.000 0.834 11 K CB 1.750 34.207 32.500 -0.071 0.000 1.181 11 K HN 0.259 nan 8.250 nan 0.000 0.435 12 S N -0.941 114.612 115.700 -0.245 0.000 3.380 12 S HA -0.171 4.298 4.470 -0.001 0.000 0.300 12 S C 0.542 174.986 174.600 -0.261 0.000 1.255 12 S CA 0.943 59.028 58.200 -0.190 0.000 0.963 12 S CB -1.751 61.354 63.200 -0.158 0.000 1.106 12 S HN 1.031 nan 8.310 nan 0.000 0.629 13 G N -0.104 108.395 108.800 -0.502 0.000 2.531 13 G HA2 0.664 4.623 3.960 -0.001 0.000 0.281 13 G HA3 0.664 4.623 3.960 -0.001 0.000 0.281 13 G C -0.244 174.541 174.900 -0.192 0.000 1.382 13 G CA 0.357 45.204 45.100 -0.422 0.000 1.045 13 G HN 0.459 nan 8.290 nan 0.000 0.533 14 T N -2.688 111.844 114.554 -0.036 0.000 2.841 14 T HA 0.726 5.075 4.350 -0.001 0.000 0.296 14 T C -0.334 174.480 174.700 0.191 0.000 1.166 14 T CA 0.358 62.514 62.100 0.093 0.000 1.007 14 T CB 1.605 70.558 68.868 0.142 0.000 1.253 14 T HN 1.595 nan 8.240 nan 0.000 0.511 15 G N 0.079 109.069 108.800 0.318 0.000 2.523 15 G HA2 0.775 4.734 3.960 -0.001 0.000 0.291 15 G HA3 0.775 4.734 3.960 -0.001 0.000 0.291 15 G C -1.646 173.515 174.900 0.435 0.000 1.450 15 G CA 0.011 45.357 45.100 0.411 0.000 0.790 15 G HN 1.136 nan 8.290 nan 0.000 0.496 16 A N -0.619 122.489 122.820 0.481 0.000 2.609 16 A HA 0.842 5.162 4.320 -0.001 0.000 0.291 16 A C -1.673 176.141 177.584 0.384 0.000 1.096 16 A CA -0.537 51.757 52.037 0.429 0.000 0.684 16 A CB 1.625 20.917 19.000 0.486 0.000 1.282 16 A HN 1.625 nan 8.150 nan 0.000 0.412 17 I N 0.676 121.404 120.570 0.264 0.000 2.498 17 I HA 0.590 4.760 4.170 -0.001 0.000 0.290 17 I C -1.725 174.399 176.117 0.011 0.000 1.032 17 I CA -0.383 60.999 61.300 0.136 0.000 1.073 17 I CB 1.853 39.909 38.000 0.093 0.000 1.251 17 I HN 0.709 nan 8.210 nan 0.000 0.426 18 D N 7.006 127.320 120.400 -0.144 0.000 2.505 18 D HA 0.361 5.000 4.640 -0.001 0.000 0.250 18 D C 0.330 176.543 176.300 -0.144 0.000 1.164 18 D CA -0.043 53.745 54.000 -0.353 0.000 0.870 18 D CB 0.803 40.961 40.800 -1.070 0.000 1.160 18 D HN 0.657 nan 8.370 nan 0.000 0.549 19 N N 3.216 121.890 118.700 -0.044 0.000 1.866 19 N HA -0.270 4.469 4.740 -0.001 0.000 0.151 19 N C 0.220 175.748 175.510 0.030 0.000 0.464 19 N CA 1.847 54.905 53.050 0.014 0.000 1.302 19 N CB -0.813 37.678 38.487 0.007 0.000 1.343 19 N HN 0.620 nan 8.380 nan 0.000 0.418 20 D N 0.759 121.160 120.400 0.001 0.000 2.360 20 D HA 0.117 4.756 4.640 -0.001 0.000 0.210 20 D C -0.014 176.226 176.300 -0.100 0.000 1.047 20 D CA 0.584 54.589 54.000 0.007 0.000 0.854 20 D CB 0.211 41.020 40.800 0.017 0.000 0.936 20 D HN 0.277 nan 8.370 nan 0.000 0.514 21 T N 1.177 115.642 114.554 -0.149 0.000 2.771 21 T HA 0.361 4.710 4.350 -0.001 0.000 0.281 21 T C 0.129 174.636 174.700 -0.323 0.000 0.982 21 T CA -0.420 61.510 62.100 -0.283 0.000 0.978 21 T CB 2.561 71.230 68.868 -0.332 0.000 0.930 21 T HN -0.299 nan 8.240 nan 0.000 0.447 22 V N 4.568 124.281 119.914 -0.335 0.000 2.439 22 V HA 0.403 4.522 4.120 -0.001 0.000 0.282 22 V C -0.952 175.078 176.094 -0.107 0.000 1.039 22 V CA -0.689 61.526 62.300 -0.142 0.000 0.913 22 V CB 0.589 32.348 31.823 -0.106 0.000 0.983 22 V HN 0.778 nan 8.190 nan 0.000 0.460 23 Y N 5.430 125.896 120.300 0.278 0.000 2.364 23 Y HA 0.756 5.306 4.550 -0.001 0.000 0.340 23 Y C 0.256 176.408 175.900 0.420 0.000 0.975 23 Y CA -0.746 57.599 58.100 0.409 0.000 1.089 23 Y CB 1.708 40.426 38.460 0.432 0.000 1.192 23 Y HN 0.604 nan 8.280 nan 0.000 0.454 24 I N -0.079 120.733 120.570 0.402 0.000 2.969 24 I HA 1.105 5.275 4.170 -0.001 0.000 0.307 24 I C -0.229 175.514 176.117 -0.623 0.000 1.149 24 I CA -0.849 60.406 61.300 -0.075 0.000 1.008 24 I CB 2.670 40.410 38.000 -0.434 0.000 1.232 24 I HN 0.674 nan 8.210 nan 0.000 0.435 25 G N 2.955 111.119 108.800 -1.060 0.000 2.349 25 G HA2 0.548 4.508 3.960 -0.001 0.000 0.294 25 G HA3 0.548 4.508 3.960 -0.001 0.000 0.294 25 G C -0.933 173.470 174.900 -0.828 0.000 1.380 25 G CA -0.462 43.778 45.100 -1.434 0.000 0.811 25 G HN 1.066 nan 8.290 nan 0.000 0.519 26 L N -0.964 119.849 121.223 -0.684 0.000 7.734 26 L HA 0.014 4.353 4.340 -0.001 0.000 0.095 26 L C 1.959 178.745 176.870 -0.140 0.000 1.227 26 L CA 1.302 55.922 54.840 -0.367 0.000 1.430 26 L CB -1.338 40.463 42.059 -0.430 0.000 2.866 26 L HN 2.783 nan 8.230 nan 0.000 1.178 27 G N -0.330 108.369 108.800 -0.167 0.000 2.596 27 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.295 27 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.295 27 G C 0.705 175.556 174.900 -0.081 0.000 1.240 27 G CA 1.675 46.683 45.100 -0.153 0.000 0.985 27 G HN 2.039 nan 8.290 nan 0.000 0.555 28 S N 0.180 115.843 115.700 -0.062 0.000 2.595 28 S HA 0.350 4.819 4.470 -0.001 0.000 0.235 28 S C 2.141 176.765 174.600 0.041 0.000 0.974 28 S CA 1.328 59.523 58.200 -0.007 0.000 0.942 28 S CB -0.035 63.160 63.200 -0.008 0.000 0.766 28 S HN 2.010 nan 8.310 nan 0.000 0.536 29 A N 0.934 123.806 122.820 0.086 0.000 2.238 29 A HA 0.565 4.885 4.320 -0.001 0.000 0.208 29 A C 1.612 179.186 177.584 -0.017 0.000 1.177 29 A CA 0.464 52.536 52.037 0.058 0.000 0.804 29 A CB -1.307 17.732 19.000 0.065 0.000 0.823 29 A HN 1.308 nan 8.150 nan 0.000 0.482 30 G N -0.228 108.551 108.800 -0.035 0.000 2.550 30 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.277 30 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.277 30 G C 1.025 175.879 174.900 -0.077 0.000 1.190 30 G CA 1.265 46.338 45.100 -0.044 0.000 0.971 30 G HN 1.265 nan 8.290 nan 0.000 0.559 31 T N -0.442 114.087 114.554 -0.042 0.000 3.129 31 T HA 0.596 4.945 4.350 -0.001 0.000 0.251 31 T C 1.170 175.867 174.700 -0.005 0.000 1.117 31 T CA 1.450 63.547 62.100 -0.005 0.000 1.034 31 T CB -0.081 68.801 68.868 0.024 0.000 0.968 31 T HN 2.014 nan 8.240 nan 0.000 0.526 32 A N 0.870 123.624 122.820 -0.109 0.000 2.462 32 A HA 0.525 4.844 4.320 -0.001 0.000 0.243 32 A C -0.634 176.720 177.584 -0.383 0.000 1.076 32 A CA -0.553 51.344 52.037 -0.233 0.000 0.773 32 A CB 0.053 18.875 19.000 -0.297 0.000 1.010 32 A HN 0.629 nan 8.150 nan 0.000 0.493 33 W N 0.231 121.267 121.300 -0.439 0.000 2.844 33 W HA 0.660 5.319 4.660 -0.002 0.000 0.340 33 W C -1.091 175.070 176.519 -0.597 0.000 1.093 33 W CA 0.170 57.317 57.345 -0.331 0.000 1.212 33 W CB 1.697 31.127 29.460 -0.050 0.000 1.422 33 W HN 0.631 nan 8.180 nan 0.000 0.515 34 Y N 1.155 121.566 120.300 0.186 0.000 2.581 34 Y HA 0.507 5.056 4.550 -0.001 0.000 0.345 34 Y C -0.073 176.025 175.900 0.330 0.000 1.036 34 Y CA -1.614 56.599 58.100 0.188 0.000 1.042 34 Y CB 2.068 40.530 38.460 0.003 0.000 1.289 34 Y HN 0.281 nan 8.280 nan 0.000 0.471 35 K N 1.589 122.269 120.400 0.467 0.000 2.395 35 K HA 0.903 5.223 4.320 -0.001 0.000 0.247 35 K C -2.097 174.563 176.600 0.101 0.000 0.973 35 K CA -0.989 55.416 56.287 0.197 0.000 0.828 35 K CB 3.055 35.488 32.500 -0.112 0.000 1.272 35 K HN 0.727 nan 8.250 nan 0.000 0.439 36 L N 1.306 122.392 121.223 -0.228 0.000 2.464 36 L HA 0.361 4.701 4.340 -0.001 0.000 0.266 36 L C -1.917 174.709 176.870 -0.406 0.000 0.965 36 L CA -0.558 53.977 54.840 -0.509 0.000 0.833 36 L CB 2.286 43.600 42.059 -1.242 0.000 1.296 36 L HN 0.906 nan 8.230 nan 0.000 0.405 37 D N 1.808 122.021 120.400 -0.311 0.000 2.359 37 D HA 0.184 4.823 4.640 -0.001 0.000 0.230 37 D C 1.085 177.256 176.300 -0.214 0.000 1.118 37 D CA 0.101 53.970 54.000 -0.219 0.000 0.844 37 D CB 1.599 42.317 40.800 -0.138 0.000 1.059 37 D HN 0.629 nan 8.370 nan 0.000 0.493 38 T N -0.017 114.421 114.554 -0.194 0.000 3.072 38 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 38 T C 1.449 176.174 174.700 0.041 0.000 1.127 38 T CA 0.597 62.624 62.100 -0.122 0.000 1.107 38 T CB 0.035 68.825 68.868 -0.130 0.000 0.910 38 T HN 0.230 nan 8.240 nan 0.000 0.513 39 Q N 0.399 120.204 119.800 0.009 0.000 2.354 39 Q HA 0.545 4.884 4.340 -0.001 0.000 0.203 39 Q C 1.536 177.532 176.000 -0.006 0.000 0.933 39 Q CA 0.272 56.090 55.803 0.024 0.000 0.901 39 Q CB -0.281 28.468 28.738 0.018 0.000 1.007 39 Q HN 0.941 nan 8.270 nan 0.000 0.495 40 A N 1.107 123.904 122.820 -0.039 0.000 2.520 40 A HA 0.104 4.424 4.320 -0.001 0.000 0.235 40 A C 1.266 178.828 177.584 -0.036 0.000 1.065 40 A CA 0.266 52.276 52.037 -0.045 0.000 0.764 40 A CB 0.229 19.185 19.000 -0.074 0.000 1.002 40 A HN 0.297 nan 8.150 nan 0.000 0.502 41 K N 0.865 121.248 120.400 -0.029 0.000 2.116 41 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 41 K C 0.658 177.239 176.600 -0.033 0.000 1.052 41 K CA 1.317 57.590 56.287 -0.023 0.000 0.952 41 K CB -0.056 32.434 32.500 -0.016 0.000 0.729 41 K HN 0.895 nan 8.250 nan 0.000 0.446 42 D N 2.246 122.621 120.400 -0.042 0.000 2.500 42 D HA 0.179 4.818 4.640 -0.001 0.000 0.219 42 D C -0.831 175.417 176.300 -0.086 0.000 1.137 42 D CA -0.411 53.557 54.000 -0.053 0.000 0.946 42 D CB 0.161 40.936 40.800 -0.041 0.000 1.022 42 D HN 0.134 nan 8.370 nan 0.000 0.518 43 K N 1.421 121.752 120.400 -0.115 0.000 2.401 43 K HA 0.376 4.695 4.320 -0.001 0.000 0.278 43 K C 0.549 177.005 176.600 -0.239 0.000 1.018 43 K CA 0.217 56.383 56.287 -0.201 0.000 0.981 43 K CB 0.707 33.063 32.500 -0.240 0.000 0.933 43 K HN 0.709 nan 8.250 nan 0.000 0.477 44 K N 1.011 121.227 120.400 -0.305 0.000 2.556 44 K HA 0.309 4.628 4.320 -0.001 0.000 0.274 44 K C -1.523 174.861 176.600 -0.362 0.000 0.966 44 K CA -1.009 55.109 56.287 -0.282 0.000 0.865 44 K CB 0.928 33.365 32.500 -0.106 0.000 1.444 44 K HN 0.371 nan 8.250 nan 0.000 0.433 45 W N 1.458 122.704 121.300 -0.091 0.000 2.322 45 W HA 0.315 4.975 4.660 -0.001 0.000 0.307 45 W C -0.348 176.187 176.519 0.026 0.000 1.220 45 W CA -0.317 56.980 57.345 -0.079 0.000 1.210 45 W CB 1.983 31.299 29.460 -0.242 0.000 1.223 45 W HN 0.330 nan 8.180 nan 0.000 0.511 46 T N 3.324 118.078 114.554 0.333 0.000 2.770 46 T HA 0.515 4.864 4.350 -0.001 0.000 0.283 46 T C 0.160 175.073 174.700 0.354 0.000 0.988 46 T CA -0.596 61.664 62.100 0.267 0.000 0.957 46 T CB 0.936 69.895 68.868 0.152 0.000 0.930 46 T HN 0.503 nan 8.240 nan 0.000 0.443 47 A N 4.490 127.500 122.820 0.317 0.000 2.511 47 A HA 0.552 4.872 4.320 -0.001 0.000 0.242 47 A C 0.079 177.734 177.584 0.119 0.000 1.069 47 A CA -0.111 52.029 52.037 0.172 0.000 0.763 47 A CB -0.076 19.002 19.000 0.130 0.000 1.001 47 A HN 0.843 nan 8.150 nan 0.000 0.498 48 L N 1.160 122.423 121.223 0.067 0.000 2.299 48 L HA 0.663 5.002 4.340 -0.001 0.000 0.268 48 L C 0.992 177.957 176.870 0.158 0.000 1.012 48 L CA -1.075 53.852 54.840 0.145 0.000 0.816 48 L CB 1.172 43.309 42.059 0.130 0.000 1.355 48 L HN 0.788 nan 8.230 nan 0.000 0.457 49 A N 0.689 123.656 122.820 0.245 0.000 2.540 49 A HA 0.425 4.744 4.320 -0.001 0.000 0.239 49 A C 0.320 178.133 177.584 0.382 0.000 1.061 49 A CA 0.062 52.280 52.037 0.302 0.000 0.758 49 A CB -0.055 19.179 19.000 0.391 0.000 0.991 49 A HN 0.718 nan 8.150 nan 0.000 0.502 50 A N 2.111 125.062 122.820 0.218 0.000 2.445 50 A HA 0.458 4.778 4.320 -0.001 0.000 0.242 50 A C 0.032 177.573 177.584 -0.072 0.000 1.075 50 A CA -0.313 51.798 52.037 0.123 0.000 0.777 50 A CB -0.132 18.892 19.000 0.040 0.000 1.013 50 A HN 1.159 nan 8.150 nan 0.000 0.493 51 F N 4.593 124.304 119.950 -0.399 0.000 2.543 51 F HA 0.343 4.869 4.527 -0.001 0.000 0.375 51 F C -1.187 174.244 175.800 -0.614 0.000 1.075 51 F CA -1.607 55.808 58.000 -0.976 0.000 1.225 51 F CB 1.045 39.638 39.000 -0.679 0.000 1.099 51 F HN 0.415 nan 8.300 nan 0.000 0.561 52 P HA 0.104 nan 4.420 nan 0.000 0.255 52 P C 0.942 177.843 177.300 -0.665 0.000 1.248 52 P CA 0.649 63.366 63.100 -0.639 0.000 0.807 52 P CB 0.239 31.703 31.700 -0.394 0.000 1.150 53 G N -0.321 107.708 108.800 -1.285 0.000 3.181 53 G HA2 0.402 4.361 3.960 -0.001 0.000 0.219 53 G HA3 0.402 4.361 3.960 -0.001 0.000 0.219 53 G C 0.748 175.480 174.900 -0.280 0.000 1.182 53 G CA 0.282 44.934 45.100 -0.747 0.000 0.791 53 G HN 0.560 nan 8.290 nan 0.000 0.537 54 G N -0.083 108.630 108.800 -0.144 0.000 2.829 54 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.628 54 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.628 54 G C -2.803 172.124 174.900 0.044 0.000 1.412 54 G CA -0.733 44.354 45.100 -0.022 0.000 0.864 54 G HN 0.222 nan 8.290 nan 0.000 0.544 55 P HA 0.323 nan 4.420 nan 0.000 0.266 55 P C -0.236 177.029 177.300 -0.059 0.000 1.195 55 P CA 0.212 63.293 63.100 -0.031 0.000 0.768 55 P CB 0.466 32.156 31.700 -0.018 0.000 0.838 56 R N 2.107 122.531 120.500 -0.128 0.000 2.538 56 R HA 0.417 4.756 4.340 -0.001 0.000 0.292 56 R C -1.019 175.222 176.300 -0.099 0.000 1.008 56 R CA -0.678 55.353 56.100 -0.115 0.000 0.896 56 R CB 1.506 31.679 30.300 -0.212 0.000 1.187 56 R HN 0.386 nan 8.270 nan 0.000 0.440 57 D N 2.635 123.009 120.400 -0.042 0.000 2.163 57 D HA 0.190 4.829 4.640 -0.001 0.000 0.248 57 D C 0.232 176.517 176.300 -0.025 0.000 1.035 57 D CA 0.053 54.021 54.000 -0.054 0.000 0.872 57 D CB 1.078 41.853 40.800 -0.042 0.000 1.183 57 D HN 0.219 nan 8.370 nan 0.000 0.445 58 Q N -1.252 118.525 119.800 -0.038 0.000 2.494 58 Q HA -0.182 4.158 4.340 -0.001 0.000 0.272 58 Q C -0.313 175.731 176.000 0.073 0.000 1.145 58 Q CA 0.728 56.531 55.803 0.001 0.000 0.943 58 Q CB -2.380 26.361 28.738 0.004 0.000 1.338 58 Q HN 0.564 nan 8.270 nan 0.000 0.492 59 A N 0.609 123.468 122.820 0.065 0.000 2.296 59 A HA 0.677 4.996 4.320 -0.001 0.000 0.264 59 A C 0.923 178.580 177.584 0.122 0.000 1.097 59 A CA 0.678 52.813 52.037 0.164 0.000 0.811 59 A CB 0.529 19.567 19.000 0.064 0.000 1.072 59 A HN 0.515 nan 8.150 nan 0.000 0.495 60 T N -2.013 112.697 114.554 0.259 0.000 2.910 60 T HA 0.796 5.146 4.350 -0.001 0.000 0.287 60 T C -0.265 174.707 174.700 0.454 0.000 1.050 60 T CA -0.507 61.738 62.100 0.241 0.000 1.011 60 T CB 1.521 70.443 68.868 0.091 0.000 1.195 60 T HN 0.706 nan 8.240 nan 0.000 0.540 61 S N -0.459 115.512 115.700 0.452 0.000 2.564 61 S HA 0.865 5.334 4.470 -0.001 0.000 0.274 61 S C -1.215 173.686 174.600 0.502 0.000 1.124 61 S CA -0.839 57.661 58.200 0.502 0.000 0.869 61 S CB 1.665 65.153 63.200 0.480 0.000 1.105 61 S HN 1.299 nan 8.310 nan 0.000 0.472 62 A N 1.452 124.591 122.820 0.532 0.000 2.488 62 A HA 0.761 5.081 4.320 -0.001 0.000 0.298 62 A C -1.731 176.120 177.584 0.445 0.000 1.044 62 A CA -0.518 51.802 52.037 0.471 0.000 0.693 62 A CB 0.834 20.111 19.000 0.462 0.000 1.272 62 A HN 0.702 nan 8.150 nan 0.000 0.402 63 F N 2.789 122.902 119.950 0.272 0.000 2.385 63 F HA 0.742 5.269 4.527 -0.001 0.000 0.360 63 F C -0.481 175.451 175.800 0.220 0.000 1.122 63 F CA -0.374 57.750 58.000 0.207 0.000 1.090 63 F CB 0.724 39.815 39.000 0.153 0.000 1.150 63 F HN 0.416 nan 8.300 nan 0.000 0.472 64 I N 5.482 126.111 120.570 0.098 0.000 2.571 64 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 64 I C -1.055 175.104 176.117 0.069 0.000 1.115 64 I CA -0.924 60.473 61.300 0.161 0.000 1.045 64 I CB 1.832 39.910 38.000 0.130 0.000 1.238 64 I HN 0.469 nan 8.210 nan 0.000 0.424 65 D N 5.340 125.804 120.400 0.107 0.000 2.697 65 D HA -0.190 4.450 4.640 -0.001 0.000 0.235 65 D C 1.107 177.412 176.300 0.009 0.000 1.167 65 D CA 1.805 55.845 54.000 0.067 0.000 0.656 65 D CB -0.870 39.950 40.800 0.033 0.000 1.025 65 D HN 1.187 nan 8.370 nan 0.000 0.419 66 G N -0.567 108.272 108.800 0.066 0.000 2.159 66 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.256 66 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.256 66 G C 0.124 174.793 174.900 -0.386 0.000 0.977 66 G CA 0.296 45.429 45.100 0.056 0.000 0.652 66 G HN 0.534 nan 8.290 nan 0.000 0.531 67 N N -0.677 117.501 118.700 -0.870 0.000 2.242 67 N HA 0.567 5.306 4.740 -0.001 0.000 0.292 67 N C -1.254 173.431 175.510 -1.376 0.000 1.125 67 N CA -0.656 51.796 53.050 -0.996 0.000 0.783 67 N CB 2.164 40.226 38.487 -0.707 0.000 1.558 67 N HN 0.223 nan 8.380 nan 0.000 0.472 68 L N 2.247 122.802 121.223 -1.113 0.000 2.275 68 L HA 0.474 4.813 4.340 -0.001 0.000 0.288 68 L C -1.450 175.015 176.870 -0.675 0.000 1.046 68 L CA -0.273 54.148 54.840 -0.699 0.000 0.805 68 L CB 0.038 41.799 42.059 -0.496 0.000 1.193 68 L HN 0.400 nan 8.230 nan 0.000 0.426 69 Y N 3.870 124.069 120.300 -0.167 0.000 2.377 69 Y HA 0.667 5.216 4.550 -0.001 0.000 0.339 69 Y C -0.237 175.532 175.900 -0.218 0.000 1.011 69 Y CA -0.807 57.157 58.100 -0.227 0.000 1.093 69 Y CB 2.062 40.346 38.460 -0.295 0.000 1.201 69 Y HN 0.292 nan 8.280 nan 0.000 0.455 70 V N 4.480 124.318 119.914 -0.126 0.000 2.487 70 V HA 0.421 4.540 4.120 -0.001 0.000 0.298 70 V C -1.053 174.931 176.094 -0.183 0.000 1.028 70 V CA -1.087 61.230 62.300 0.028 0.000 0.860 70 V CB 1.203 33.170 31.823 0.240 0.000 0.991 70 V HN 0.505 nan 8.190 nan 0.000 0.427 71 F N 3.161 123.274 119.950 0.270 0.000 2.449 71 F HA 0.746 5.272 4.527 -0.001 0.000 0.342 71 F C 1.011 176.953 175.800 0.237 0.000 1.127 71 F CA 0.416 58.566 58.000 0.251 0.000 0.975 71 F CB 1.622 40.803 39.000 0.301 0.000 1.146 71 F HN 0.841 nan 8.300 nan 0.000 0.444 72 G N 2.028 110.994 108.800 0.277 0.000 2.574 72 G HA2 0.288 4.247 3.960 -0.001 0.000 0.286 72 G HA3 0.288 4.247 3.960 -0.001 0.000 0.286 72 G C 0.209 175.223 174.900 0.190 0.000 1.212 72 G CA 0.073 45.284 45.100 0.185 0.000 0.979 72 G HN 2.009 nan 8.290 nan 0.000 0.557 73 G N -2.226 106.694 108.800 0.199 0.000 2.541 73 G HA2 0.354 4.313 3.960 -0.001 0.000 0.686 73 G HA3 0.354 4.313 3.960 -0.001 0.000 0.686 73 G C -0.585 174.433 174.900 0.196 0.000 1.286 73 G CA -0.053 45.142 45.100 0.157 0.000 0.894 73 G HN 1.574 nan 8.290 nan 0.000 0.575 74 I N 1.442 122.086 120.570 0.124 0.000 2.377 74 I HA 0.722 4.891 4.170 -0.001 0.000 0.293 74 I C 0.977 177.219 176.117 0.208 0.000 0.987 74 I CA 0.360 61.744 61.300 0.140 0.000 1.185 74 I CB 1.556 39.587 38.000 0.052 0.000 1.341 74 I HN 1.209 nan 8.210 nan 0.000 0.455 75 G N 5.147 114.154 108.800 0.345 0.000 2.570 75 G HA2 0.429 4.389 3.960 -0.001 0.000 0.310 75 G HA3 0.429 4.389 3.960 -0.001 0.000 0.310 75 G C -1.658 173.411 174.900 0.282 0.000 1.266 75 G CA -0.645 44.647 45.100 0.321 0.000 0.825 75 G HN 0.248 nan 8.290 nan 0.000 0.483 76 K N 1.322 121.868 120.400 0.243 0.000 2.159 76 K HA 0.359 4.679 4.320 -0.001 0.000 0.266 76 K C 0.085 176.788 176.600 0.170 0.000 0.975 76 K CA -0.699 55.663 56.287 0.126 0.000 0.865 76 K CB 1.736 34.278 32.500 0.070 0.000 1.087 76 K HN 0.745 nan 8.250 nan 0.000 0.446 77 N N -0.388 118.337 118.700 0.042 0.000 2.322 77 N HA -0.046 4.694 4.740 -0.001 0.000 0.270 77 N C 0.864 176.406 175.510 0.054 0.000 1.286 77 N CA 0.035 53.103 53.050 0.029 0.000 0.948 77 N CB 0.043 38.497 38.487 -0.054 0.000 1.164 77 N HN 0.436 nan 8.380 nan 0.000 0.551 78 S N -1.705 114.022 115.700 0.046 0.000 2.419 78 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 78 S C 0.837 175.452 174.600 0.025 0.000 1.019 78 S CA 0.922 59.146 58.200 0.040 0.000 0.982 78 S CB -0.395 62.825 63.200 0.033 0.000 0.789 78 S HN 0.633 nan 8.310 nan 0.000 0.490 79 E N 0.626 120.836 120.200 0.017 0.000 2.463 79 E HA 0.263 4.612 4.350 -0.001 0.000 0.193 79 E C 1.260 177.866 176.600 0.010 0.000 1.041 79 E CA 0.481 56.888 56.400 0.011 0.000 0.879 79 E CB 0.239 29.942 29.700 0.006 0.000 0.997 79 E HN 0.710 nan 8.360 nan 0.000 0.478 80 G N 1.307 110.115 108.800 0.014 0.000 2.157 80 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 80 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 80 G C 0.261 175.160 174.900 -0.001 0.000 0.979 80 G CA -0.014 45.093 45.100 0.011 0.000 0.650 80 G HN 0.222 nan 8.290 nan 0.000 0.529 81 L N 1.629 122.849 121.223 -0.006 0.000 2.326 81 L HA 0.403 4.742 4.340 -0.001 0.000 0.278 81 L C 0.967 177.798 176.870 -0.064 0.000 1.092 81 L CA -0.495 54.334 54.840 -0.019 0.000 0.810 81 L CB 1.150 43.213 42.059 0.007 0.000 1.153 81 L HN 0.102 nan 8.230 nan 0.000 0.439 82 T N 3.360 117.809 114.554 -0.174 0.000 2.916 82 T HA 0.259 4.608 4.350 -0.001 0.000 0.303 82 T C -0.091 174.513 174.700 -0.160 0.000 1.025 82 T CA -0.139 61.774 62.100 -0.311 0.000 1.142 82 T CB 0.590 68.922 68.868 -0.892 0.000 0.947 82 T HN 0.655 nan 8.240 nan 0.000 0.544 83 Q N 0.269 120.065 119.800 -0.007 0.000 2.575 83 Q HA 0.657 4.996 4.340 -0.001 0.000 0.290 83 Q C -1.178 174.818 176.000 -0.005 0.000 0.963 83 Q CA -1.281 54.567 55.803 0.076 0.000 0.783 83 Q CB 1.283 29.928 28.738 -0.155 0.000 1.467 83 Q HN 0.474 nan 8.270 nan 0.000 0.402 84 V N -1.079 118.792 119.914 -0.071 0.000 2.644 84 V HA 0.675 4.795 4.120 -0.001 0.000 0.295 84 V C -0.811 175.155 176.094 -0.214 0.000 1.053 84 V CA -0.491 61.704 62.300 -0.176 0.000 0.987 84 V CB 0.409 32.049 31.823 -0.305 0.000 1.006 84 V HN 0.692 nan 8.190 nan 0.000 0.472 85 F N 2.574 122.497 119.950 -0.045 0.000 2.483 85 F HA 0.555 5.081 4.527 -0.001 0.000 0.329 85 F C 1.046 176.815 175.800 -0.050 0.000 1.064 85 F CA -0.680 57.315 58.000 -0.008 0.000 0.986 85 F CB 1.812 40.840 39.000 0.046 0.000 1.218 85 F HN 0.717 nan 8.300 nan 0.000 0.484 86 N N -0.099 118.698 118.700 0.162 0.000 2.365 86 N HA 0.067 4.806 4.740 -0.001 0.000 0.257 86 N C -1.198 174.341 175.510 0.048 0.000 1.287 86 N CA -0.377 52.681 53.050 0.014 0.000 0.882 86 N CB -0.437 38.012 38.487 -0.063 0.000 1.250 86 N HN 0.580 nan 8.380 nan 0.000 0.507 87 D N -0.301 120.191 120.400 0.155 0.000 2.440 87 D HA 0.514 5.153 4.640 -0.001 0.000 0.258 87 D C -0.400 175.978 176.300 0.130 0.000 1.092 87 D CA -0.949 53.123 54.000 0.120 0.000 1.016 87 D CB 1.588 42.461 40.800 0.122 0.000 1.141 87 D HN -0.146 nan 8.370 nan 0.000 0.552 88 V N -0.019 119.903 119.914 0.014 0.000 2.638 88 V HA 0.379 4.498 4.120 -0.001 0.000 0.306 88 V C -1.031 174.983 176.094 -0.133 0.000 1.052 88 V CA -0.765 61.470 62.300 -0.109 0.000 0.885 88 V CB 1.420 33.089 31.823 -0.256 0.000 0.999 88 V HN 0.571 nan 8.190 nan 0.000 0.424 89 H N 2.040 121.095 119.070 -0.026 0.000 2.621 89 H HA 0.683 5.238 4.556 -0.001 0.000 0.360 89 H C -0.381 175.002 175.328 0.090 0.000 1.163 89 H CA -0.700 55.403 56.048 0.092 0.000 1.194 89 H CB 1.881 31.759 29.762 0.193 0.000 1.649 89 H HN 0.606 nan 8.280 nan 0.000 0.532 90 K N 2.312 122.800 120.400 0.147 0.000 2.376 90 K HA 0.289 4.608 4.320 -0.001 0.000 0.257 90 K C -1.740 174.668 176.600 -0.321 0.000 0.939 90 K CA -0.850 55.279 56.287 -0.264 0.000 0.809 90 K CB 1.172 33.475 32.500 -0.329 0.000 1.121 90 K HN 0.583 nan 8.250 nan 0.000 0.425 91 Y N 3.969 123.721 120.300 -0.913 0.000 2.335 91 Y HA 0.350 4.900 4.550 -0.001 0.000 0.338 91 Y C -0.946 174.432 175.900 -0.870 0.000 0.977 91 Y CA -0.972 56.345 58.100 -1.305 0.000 1.114 91 Y CB 1.196 38.325 38.460 -2.217 0.000 1.182 91 Y HN 0.617 nan 8.280 nan 0.000 0.463 92 N N 8.643 126.617 118.700 -1.211 0.000 2.462 92 N HA 0.273 5.012 4.740 -0.001 0.000 0.242 92 N C -2.170 172.658 175.510 -1.138 0.000 1.010 92 N CA -2.525 49.983 53.050 -0.903 0.000 0.939 92 N CB 1.665 39.822 38.487 -0.549 0.000 1.127 92 N HN 0.443 nan 8.380 nan 0.000 0.509 93 P HA -0.083 nan 4.420 nan 0.000 0.223 93 P C 0.879 178.050 177.300 -0.215 0.000 1.151 93 P CA 0.778 63.614 63.100 -0.439 0.000 0.787 93 P CB 0.534 32.283 31.700 0.083 0.000 0.788 94 K N -0.212 120.061 120.400 -0.212 0.000 2.062 94 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 94 K C 2.311 178.829 176.600 -0.136 0.000 1.051 94 K CA 1.983 58.198 56.287 -0.121 0.000 0.941 94 K CB -1.910 30.530 32.500 -0.101 0.000 0.719 94 K HN 0.526 nan 8.250 nan 0.000 0.440 95 T N -2.402 112.023 114.554 -0.214 0.000 3.060 95 T HA 0.085 4.434 4.350 -0.001 0.000 0.249 95 T C 0.738 175.332 174.700 -0.176 0.000 1.079 95 T CA 0.414 62.411 62.100 -0.171 0.000 1.013 95 T CB -0.454 68.312 68.868 -0.170 0.000 0.975 95 T HN 0.293 nan 8.240 nan 0.000 0.518 96 N N 1.613 120.143 118.700 -0.283 0.000 2.725 96 N HA -0.189 4.550 4.740 -0.001 0.000 0.251 96 N C -0.628 174.829 175.510 -0.088 0.000 1.031 96 N CA 0.791 53.750 53.050 -0.151 0.000 0.720 96 N CB -1.484 37.039 38.487 0.059 0.000 0.930 96 N HN 0.905 nan 8.380 nan 0.000 0.543 97 S N -1.425 114.078 115.700 -0.329 0.000 2.549 97 S HA 0.775 5.244 4.470 -0.001 0.000 0.280 97 S C -0.619 173.845 174.600 -0.227 0.000 1.109 97 S CA -0.960 57.156 58.200 -0.139 0.000 0.905 97 S CB 1.211 64.347 63.200 -0.108 0.000 1.081 97 S HN 0.319 nan 8.310 nan 0.000 0.477 98 W N 0.959 122.257 121.300 -0.003 0.000 2.578 98 W HA 0.739 5.399 4.660 -0.001 0.000 0.346 98 W C -0.341 176.143 176.519 -0.059 0.000 1.075 98 W CA -0.651 56.683 57.345 -0.019 0.000 1.233 98 W CB 1.840 31.280 29.460 -0.032 0.000 1.358 98 W HN 0.670 nan 8.180 nan 0.000 0.574 99 V N 3.012 123.054 119.914 0.214 0.000 2.888 99 V HA 0.411 4.531 4.120 -0.001 0.000 0.309 99 V C -0.889 175.232 176.094 0.044 0.000 1.114 99 V CA -1.504 60.850 62.300 0.090 0.000 0.940 99 V CB 1.845 33.669 31.823 0.002 0.000 1.021 99 V HN 0.492 nan 8.190 nan 0.000 0.426 100 K N 5.715 126.051 120.400 -0.106 0.000 2.297 100 K HA 0.507 4.826 4.320 -0.001 0.000 0.286 100 K C -0.447 176.014 176.600 -0.232 0.000 1.053 100 K CA -0.435 55.581 56.287 -0.451 0.000 0.940 100 K CB 0.693 32.900 32.500 -0.489 0.000 1.019 100 K HN 0.686 nan 8.250 nan 0.000 0.475 104 H N 2.645 121.889 119.070 0.291 0.000 2.792 104 H HA 0.511 5.067 4.556 -0.001 0.000 0.298 104 H C 0.421 175.653 175.328 -0.161 0.000 1.042 104 H CA -0.147 55.949 56.048 0.079 0.000 1.300 104 H CB 1.195 30.988 29.762 0.051 0.000 1.431 104 H HN 0.775 nan 8.280 nan 0.000 0.496 105 A N 6.000 128.537 122.820 -0.473 0.000 2.477 105 A HA 0.271 4.591 4.320 -0.001 0.000 0.246 105 A C -1.632 175.660 177.584 -0.487 0.000 1.078 105 A CA -0.873 50.485 52.037 -1.133 0.000 0.770 105 A CB 0.026 18.221 19.000 -1.341 0.000 1.011 105 A HN 0.436 nan 8.150 nan 0.000 0.494 111 G N 1.984 110.868 108.800 0.139 0.000 2.176 111 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.253 111 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.253 111 G C 0.342 175.287 174.900 0.075 0.000 0.979 111 G CA 0.931 46.054 45.100 0.039 0.000 0.641 111 G HN 2.476 nan 8.290 nan 0.000 0.530 112 H N 0.253 119.321 119.070 -0.003 0.000 2.745 112 H HA 0.616 5.172 4.556 -0.001 0.000 0.373 112 H C 0.688 176.072 175.328 0.093 0.000 1.226 112 H CA 0.242 56.318 56.048 0.047 0.000 1.435 112 H CB 0.621 30.410 29.762 0.045 0.000 1.461 112 H HN 0.919 nan 8.280 nan 0.000 0.616 113 V N -1.110 118.855 119.914 0.084 0.000 2.994 113 V HA 0.733 4.853 4.120 -0.001 0.000 0.318 113 V C -0.184 175.994 176.094 0.140 0.000 1.085 113 V CA -0.763 61.582 62.300 0.074 0.000 0.998 113 V CB 1.758 33.691 31.823 0.185 0.000 1.063 113 V HN 0.950 nan 8.190 nan 0.000 0.447 114 T N 3.376 118.026 114.554 0.161 0.000 2.952 114 T HA 0.785 5.135 4.350 -0.001 0.000 0.305 114 T C -0.995 173.870 174.700 0.275 0.000 1.064 114 T CA -0.174 62.005 62.100 0.131 0.000 1.008 114 T CB 1.348 70.225 68.868 0.016 0.000 1.078 114 T HN 1.088 nan 8.240 nan 0.000 0.459 115 F N -0.141 119.893 119.950 0.140 0.000 2.626 115 F HA 0.891 5.418 4.527 -0.001 0.000 0.311 115 F C -1.446 174.461 175.800 0.178 0.000 1.088 115 F CA -1.408 56.681 58.000 0.148 0.000 0.949 115 F CB 0.911 39.974 39.000 0.105 0.000 1.322 115 F HN 0.287 nan 8.300 nan 0.000 0.461 116 V N 1.690 121.782 119.914 0.296 0.000 2.427 116 V HA 0.490 4.609 4.120 -0.001 0.000 0.286 116 V C -1.230 175.019 176.094 0.258 0.000 1.034 116 V CA -0.348 62.076 62.300 0.206 0.000 0.893 116 V CB 1.204 33.147 31.823 0.200 0.000 0.982 116 V HN 0.987 nan 8.190 nan 0.000 0.452 117 H N 4.243 123.356 119.070 0.071 0.000 2.966 117 H HA 0.399 4.954 4.556 -0.001 0.000 0.347 117 H C 0.177 175.501 175.328 -0.007 0.000 1.048 117 H CA -0.496 55.504 56.048 -0.080 0.000 1.295 117 H CB 0.884 30.338 29.762 -0.513 0.000 1.744 117 H HN 0.585 nan 8.280 nan 0.000 0.513 118 N N 3.730 122.133 118.700 -0.495 0.000 2.714 118 N HA -0.176 4.563 4.740 -0.001 0.000 0.252 118 N C 0.989 176.439 175.510 -0.100 0.000 1.014 118 N CA 1.820 54.692 53.050 -0.298 0.000 0.735 118 N CB -1.265 37.033 38.487 -0.315 0.000 0.924 118 N HN 1.205 nan 8.380 nan 0.000 0.540 119 G N -2.051 106.714 108.800 -0.058 0.000 2.155 119 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.257 119 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.257 119 G C -0.011 174.848 174.900 -0.069 0.000 0.983 119 G CA 0.959 46.035 45.100 -0.040 0.000 0.676 119 G HN 0.428 nan 8.290 nan 0.000 0.528 120 K N -0.197 120.176 120.400 -0.044 0.000 2.328 120 K HA 0.829 5.149 4.320 -0.001 0.000 0.246 120 K C 0.050 176.586 176.600 -0.107 0.000 0.955 120 K CA -0.249 55.946 56.287 -0.154 0.000 0.817 120 K CB 1.904 34.248 32.500 -0.260 0.000 1.208 120 K HN 0.692 nan 8.250 nan 0.000 0.432 121 A N 2.321 125.026 122.820 -0.192 0.000 2.260 121 A HA 0.533 4.852 4.320 -0.001 0.000 0.308 121 A C -1.175 176.142 177.584 -0.445 0.000 1.254 121 A CA -0.361 51.553 52.037 -0.206 0.000 0.874 121 A CB -0.082 18.838 19.000 -0.134 0.000 1.153 121 A HN 0.567 nan 8.150 nan 0.000 0.527 122 Y N 1.603 121.576 120.300 -0.546 0.000 2.330 122 Y HA 0.494 5.043 4.550 -0.001 0.000 0.336 122 Y C 0.105 175.735 175.900 -0.450 0.000 1.036 122 Y CA -0.267 57.468 58.100 -0.609 0.000 1.125 122 Y CB 2.062 39.768 38.460 -1.257 0.000 1.194 122 Y HN 0.414 nan 8.280 nan 0.000 0.469 123 V N 2.856 122.773 119.914 0.005 0.000 2.656 123 V HA 0.653 4.773 4.120 -0.001 0.000 0.307 123 V C -0.261 175.971 176.094 0.231 0.000 1.051 123 V CA -0.565 61.811 62.300 0.126 0.000 0.893 123 V CB 2.030 33.939 31.823 0.143 0.000 0.999 123 V HN 0.840 nan 8.190 nan 0.000 0.426 124 T N 2.147 116.866 114.554 0.276 0.000 2.816 124 T HA 0.785 5.134 4.350 -0.001 0.000 0.299 124 T C -0.234 174.614 174.700 0.248 0.000 1.230 124 T CA 0.745 63.011 62.100 0.278 0.000 1.007 124 T CB 1.547 70.621 68.868 0.344 0.000 1.289 124 T HN 2.098 nan 8.240 nan 0.000 0.508 125 G N 0.025 108.952 108.800 0.212 0.000 2.757 125 G HA2 0.469 4.428 3.960 -0.001 0.000 0.638 125 G HA3 0.469 4.428 3.960 -0.001 0.000 0.638 125 G C 0.383 175.358 174.900 0.125 0.000 1.344 125 G CA 0.152 45.355 45.100 0.171 0.000 0.855 125 G HN 2.475 nan 8.290 nan 0.000 0.537 126 G N -2.776 106.027 108.800 0.005 0.000 2.570 126 G HA2 0.505 4.464 3.960 -0.001 0.000 0.686 126 G HA3 0.505 4.464 3.960 -0.001 0.000 0.686 126 G C 0.400 175.108 174.900 -0.319 0.000 1.257 126 G CA 0.553 45.583 45.100 -0.117 0.000 0.846 126 G HN 2.529 nan 8.290 nan 0.000 0.627 127 V N -0.665 119.006 119.914 -0.406 0.000 3.237 127 V HA 0.556 4.675 4.120 -0.001 0.000 0.305 127 V C 1.042 177.167 176.094 0.053 0.000 1.096 127 V CA -0.153 61.978 62.300 -0.283 0.000 1.130 127 V CB 1.497 33.249 31.823 -0.117 0.000 1.048 127 V HN 1.144 nan 8.190 nan 0.000 0.484 128 N N 1.674 120.543 118.700 0.283 0.000 2.458 128 N HA 0.073 4.813 4.740 -0.001 0.000 0.270 128 N C 0.783 176.416 175.510 0.206 0.000 1.102 128 N CA 0.219 53.421 53.050 0.254 0.000 0.967 128 N CB 1.551 40.244 38.487 0.344 0.000 1.078 128 N HN 0.995 nan 8.380 nan 0.000 0.471 129 Q N 3.801 123.666 119.800 0.108 0.000 2.077 129 Q HA -0.225 4.114 4.340 -0.001 0.000 0.206 129 Q C 0.679 176.778 176.000 0.165 0.000 0.989 129 Q CA 1.865 57.725 55.803 0.095 0.000 0.853 129 Q CB 0.080 28.828 28.738 0.017 0.000 0.907 129 Q HN 0.613 nan 8.270 nan 0.000 0.418 130 N N 0.178 118.947 118.700 0.115 0.000 2.188 130 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 130 N C 1.758 177.364 175.510 0.161 0.000 1.018 130 N CA 1.206 54.316 53.050 0.100 0.000 0.858 130 N CB -0.165 38.338 38.487 0.027 0.000 0.989 130 N HN 0.344 nan 8.380 nan 0.000 0.426 131 I N -0.349 120.348 120.570 0.212 0.000 2.202 131 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 131 I C 2.014 178.369 176.117 0.398 0.000 1.091 131 I CA 0.784 62.248 61.300 0.274 0.000 1.368 131 I CB -0.223 37.947 38.000 0.284 0.000 1.058 131 I HN 0.003 nan 8.210 nan 0.000 0.410 132 F N 2.179 122.299 119.950 0.283 0.000 2.075 132 F HA -0.247 4.279 4.527 -0.001 0.000 0.297 132 F C 2.341 178.344 175.800 0.339 0.000 1.113 132 F CA 1.772 59.963 58.000 0.318 0.000 1.218 132 F CB -0.246 38.916 39.000 0.270 0.000 0.984 132 F HN 0.057 nan 8.300 nan 0.000 0.472 133 N N 0.623 119.626 118.700 0.505 0.000 2.166 133 N HA -0.102 4.637 4.740 -0.001 0.000 0.186 133 N C 2.073 177.707 175.510 0.206 0.000 1.019 133 N CA 1.322 54.583 53.050 0.352 0.000 0.856 133 N CB -1.263 37.355 38.487 0.219 0.000 0.993 133 N HN 0.466 nan 8.380 nan 0.000 0.426 134 G N -0.254 108.645 108.800 0.164 0.000 2.422 134 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.218 134 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.218 134 G C 1.496 176.409 174.900 0.022 0.000 1.146 134 G CA 0.634 45.786 45.100 0.087 0.000 0.769 134 G HN 0.353 nan 8.290 nan 0.000 0.547 135 Y N 0.895 121.084 120.300 -0.185 0.000 2.128 135 Y HA -0.118 4.432 4.550 -0.001 0.000 0.284 135 Y C 2.329 177.885 175.900 -0.574 0.000 1.154 135 Y CA 1.615 59.408 58.100 -0.513 0.000 1.149 135 Y CB -0.395 37.478 38.460 -0.978 0.000 0.976 135 Y HN 0.177 nan 8.280 nan 0.000 0.505 136 F N 0.532 120.327 119.950 -0.259 0.000 2.259 136 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 136 F C 2.261 177.942 175.800 -0.199 0.000 1.088 136 F CA 1.546 59.377 58.000 -0.281 0.000 1.358 136 F CB -0.561 38.333 39.000 -0.178 0.000 1.040 136 F HN 0.103 nan 8.300 nan 0.000 0.505 137 E N 0.156 120.361 120.200 0.009 0.000 2.077 137 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 137 E C 1.667 178.219 176.600 -0.080 0.000 0.989 137 E CA 1.449 57.839 56.400 -0.016 0.000 0.800 137 E CB -0.178 29.523 29.700 0.001 0.000 0.746 137 E HN 0.320 nan 8.360 nan 0.000 0.452 138 D N 0.667 120.981 120.400 -0.144 0.000 2.117 138 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 138 D C 2.071 178.249 176.300 -0.203 0.000 0.982 138 D CA 0.766 54.672 54.000 -0.157 0.000 0.828 138 D CB -0.206 40.493 40.800 -0.168 0.000 0.967 138 D HN 0.130 nan 8.370 nan 0.000 0.464 139 L N 0.587 121.605 121.223 -0.341 0.000 2.083 139 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 139 L C 2.160 178.941 176.870 -0.149 0.000 1.083 139 L CA 0.949 55.608 54.840 -0.301 0.000 0.752 139 L CB -0.456 41.330 42.059 -0.456 0.000 0.899 139 L HN 0.032 nan 8.230 nan 0.000 0.433 140 N N 0.251 118.890 118.700 -0.101 0.000 2.120 140 N HA -0.245 4.494 4.740 -0.001 0.000 0.188 140 N C 1.789 177.272 175.510 -0.046 0.000 1.024 140 N CA 1.309 54.331 53.050 -0.047 0.000 0.852 140 N CB 0.071 38.547 38.487 -0.018 0.000 1.003 140 N HN 0.196 nan 8.380 nan 0.000 0.424 141 E N -0.041 120.127 120.200 -0.054 0.000 2.072 141 E HA 0.022 4.371 4.350 -0.001 0.000 0.191 141 E C 1.733 178.308 176.600 -0.042 0.000 0.985 141 E CA 1.338 57.713 56.400 -0.042 0.000 0.801 141 E CB -0.535 29.141 29.700 -0.040 0.000 0.750 141 E HN 0.426 nan 8.360 nan 0.000 0.452 142 A N -0.074 122.711 122.820 -0.059 0.000 1.969 142 A HA 0.222 4.541 4.320 -0.001 0.000 0.218 142 A C 1.826 179.385 177.584 -0.041 0.000 1.169 142 A CA 1.675 53.681 52.037 -0.052 0.000 0.635 142 A CB -1.138 17.820 19.000 -0.070 0.000 0.810 142 A HN 0.519 nan 8.150 nan 0.000 0.445 143 G N -1.471 107.303 108.800 -0.043 0.000 2.565 143 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.295 143 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.295 143 G C 0.809 175.693 174.900 -0.026 0.000 1.165 143 G CA 0.789 45.872 45.100 -0.029 0.000 0.977 143 G HN 0.807 nan 8.290 nan 0.000 0.546 144 K N 1.117 121.507 120.400 -0.017 0.000 2.404 144 K HA 0.259 4.578 4.320 -0.001 0.000 0.194 144 K C 0.620 177.213 176.600 -0.012 0.000 1.023 144 K CA 0.666 56.946 56.287 -0.012 0.000 1.094 144 K CB 0.200 32.696 32.500 -0.007 0.000 0.841 144 K HN 0.651 nan 8.250 nan 0.000 0.523 145 D N 1.184 121.574 120.400 -0.016 0.000 2.383 145 D HA 0.027 4.666 4.640 -0.001 0.000 0.245 145 D C 1.219 177.511 176.300 -0.014 0.000 1.263 145 D CA 0.178 54.170 54.000 -0.014 0.000 0.936 145 D CB 0.655 41.446 40.800 -0.015 0.000 1.053 145 D HN 0.220 nan 8.370 nan 0.000 0.507 146 S N 1.964 117.658 115.700 -0.008 0.000 2.383 146 S HA -0.216 4.254 4.470 -0.001 0.000 0.229 146 S C 1.758 176.356 174.600 -0.004 0.000 1.030 146 S CA 1.385 59.582 58.200 -0.005 0.000 1.002 146 S CB -0.505 62.696 63.200 0.001 0.000 0.829 146 S HN 0.474 nan 8.310 nan 0.000 0.467 147 T N 2.784 117.335 114.554 -0.005 0.000 2.708 147 T HA 0.052 4.401 4.350 -0.001 0.000 0.266 147 T C 2.240 176.936 174.700 -0.008 0.000 1.037 147 T CA 1.447 63.544 62.100 -0.005 0.000 1.146 147 T CB -0.852 68.013 68.868 -0.004 0.000 0.865 147 T HN 0.647 nan 8.240 nan 0.000 0.435 148 A N 1.073 123.887 122.820 -0.011 0.000 1.898 148 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 148 A C 2.305 179.875 177.584 -0.022 0.000 1.181 148 A CA 1.109 53.138 52.037 -0.014 0.000 0.620 148 A CB -0.788 18.200 19.000 -0.019 0.000 0.819 148 A HN 0.505 nan 8.150 nan 0.000 0.442 149 I N 0.105 120.657 120.570 -0.030 0.000 2.163 149 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 149 I C 1.930 178.044 176.117 -0.004 0.000 1.085 149 I CA 1.631 62.908 61.300 -0.039 0.000 1.347 149 I CB -0.508 37.471 38.000 -0.036 0.000 1.044 149 I HN 0.239 nan 8.210 nan 0.000 0.408 150 D N 0.793 121.198 120.400 0.009 0.000 2.123 150 D HA -0.230 4.410 4.640 -0.001 0.000 0.196 150 D C 2.070 178.378 176.300 0.014 0.000 0.992 150 D CA 1.289 55.306 54.000 0.027 0.000 0.833 150 D CB -0.252 40.559 40.800 0.018 0.000 0.954 150 D HN 0.314 nan 8.370 nan 0.000 0.455 151 K N 0.491 120.882 120.400 -0.016 0.000 2.057 151 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 151 K C 2.249 178.835 176.600 -0.024 0.000 1.049 151 K CA 0.783 57.029 56.287 -0.067 0.000 0.931 151 K CB -0.163 32.310 32.500 -0.045 0.000 0.714 151 K HN 0.062 nan 8.250 nan 0.000 0.440 152 I N 1.441 122.033 120.570 0.038 0.000 2.127 152 I HA -0.333 3.836 4.170 -0.001 0.000 0.241 152 I C 1.865 178.067 176.117 0.142 0.000 1.075 152 I CA 1.827 63.176 61.300 0.081 0.000 1.334 152 I CB -0.458 37.514 38.000 -0.047 0.000 1.040 152 I HN 0.313 nan 8.210 nan 0.000 0.405 153 N N 0.552 119.332 118.700 0.134 0.000 2.120 153 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 153 N C 1.960 177.607 175.510 0.228 0.000 1.024 153 N CA 1.233 54.429 53.050 0.243 0.000 0.852 153 N CB -0.224 38.435 38.487 0.286 0.000 1.003 153 N HN 0.355 nan 8.380 nan 0.000 0.424 154 A N 1.166 124.060 122.820 0.123 0.000 1.883 154 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 154 A C 1.771 179.402 177.584 0.079 0.000 1.186 154 A CA 1.375 53.457 52.037 0.076 0.000 0.624 154 A CB -0.779 18.202 19.000 -0.033 0.000 0.822 154 A HN 0.342 nan 8.150 nan 0.000 0.444 155 H N -2.573 116.546 119.070 0.081 0.000 2.353 155 H HA -0.146 4.409 4.556 -0.001 0.000 0.300 155 H C 1.968 177.310 175.328 0.023 0.000 1.090 155 H CA 1.882 57.958 56.048 0.046 0.000 1.327 155 H CB -0.580 29.206 29.762 0.039 0.000 1.383 155 H HN 0.688 nan 8.280 nan 0.000 0.508 156 Y N 0.372 120.676 120.300 0.007 0.000 2.181 156 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 156 Y C 1.880 177.628 175.900 -0.253 0.000 1.146 156 Y CA 1.413 59.383 58.100 -0.217 0.000 1.164 156 Y CB -0.464 37.712 38.460 -0.474 0.000 0.982 156 Y HN -0.039 nan 8.280 nan 0.000 0.515 157 F N -0.611 119.343 119.950 0.006 0.000 2.664 157 F HA 0.067 4.594 4.527 -0.001 0.000 0.296 157 F C 0.996 176.792 175.800 -0.007 0.000 1.125 157 F CA 0.725 58.633 58.000 -0.153 0.000 1.444 157 F CB -0.195 38.359 39.000 -0.744 0.000 1.114 157 F HN -0.050 nan 8.300 nan 0.000 0.576 158 D N 1.469 121.964 120.400 0.159 0.000 2.741 158 D HA 0.170 4.809 4.640 -0.001 0.000 0.233 158 D C -0.488 175.867 176.300 0.092 0.000 1.160 158 D CA 0.174 54.268 54.000 0.156 0.000 1.003 158 D CB -0.453 40.427 40.800 0.134 0.000 1.064 158 D HN 0.116 nan 8.370 nan 0.000 0.503 159 K N 1.064 121.534 120.400 0.117 0.000 2.482 159 K HA 0.381 4.701 4.320 -0.001 0.000 0.257 159 K C -0.156 176.540 176.600 0.160 0.000 0.969 159 K CA -1.127 55.159 56.287 -0.001 0.000 0.842 159 K CB 1.847 34.120 32.500 -0.379 0.000 1.359 159 K HN -0.144 nan 8.250 nan 0.000 0.441 160 K N 0.696 121.142 120.400 0.077 0.000 2.219 160 K HA 0.141 4.460 4.320 -0.001 0.000 0.258 160 K C 1.004 177.706 176.600 0.170 0.000 1.008 160 K CA 0.140 56.532 56.287 0.175 0.000 0.928 160 K CB 1.047 33.581 32.500 0.057 0.000 0.983 160 K HN 0.847 nan 8.250 nan 0.000 0.484 161 A N 2.278 125.189 122.820 0.152 0.000 1.948 161 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 161 A C 1.747 179.264 177.584 -0.111 0.000 1.177 161 A CA 1.991 53.990 52.037 -0.064 0.000 0.636 161 A CB -0.450 18.361 19.000 -0.316 0.000 0.815 161 A HN 0.839 nan 8.150 nan 0.000 0.449 162 E N 0.048 120.154 120.200 -0.157 0.000 2.265 162 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 162 E C 0.344 176.623 176.600 -0.534 0.000 0.996 162 E CA 1.357 57.576 56.400 -0.302 0.000 0.832 162 E CB -0.568 28.990 29.700 -0.238 0.000 0.756 162 E HN 0.556 nan 8.360 nan 0.000 0.491 163 D N 0.098 120.273 120.400 -0.375 0.000 2.363 163 D HA -0.062 4.577 4.640 -0.001 0.000 0.220 163 D C 0.891 176.959 176.300 -0.386 0.000 0.994 163 D CA 0.572 54.328 54.000 -0.408 0.000 0.890 163 D CB -0.201 40.378 40.800 -0.368 0.000 0.906 163 D HN 0.384 nan 8.370 nan 0.000 0.530 164 Y N -0.806 119.352 120.300 -0.238 0.000 2.482 164 Y HA 0.123 4.672 4.550 -0.001 0.000 0.270 164 Y C 0.326 176.356 175.900 0.217 0.000 1.152 164 Y CA -0.346 57.709 58.100 -0.075 0.000 1.292 164 Y CB -0.218 38.003 38.460 -0.397 0.000 1.070 164 Y HN -0.254 nan 8.280 nan 0.000 0.528 165 F N -1.334 118.700 119.950 0.139 0.000 3.067 165 F HA -0.277 4.250 4.527 -0.000 0.000 0.279 165 F C -0.248 175.775 175.800 0.373 0.000 0.945 165 F CA -0.619 57.502 58.000 0.202 0.000 0.948 165 F CB -2.463 36.625 39.000 0.147 0.000 0.898 165 F HN -0.170 nan 8.300 nan 0.000 0.746 166 F N 0.613 120.700 119.950 0.227 0.000 2.602 166 F HA 0.048 4.575 4.527 -0.001 0.000 0.367 166 F C 1.195 177.116 175.800 0.202 0.000 1.126 166 F CA -0.697 57.421 58.000 0.196 0.000 1.321 166 F CB 0.060 39.153 39.000 0.155 0.000 1.094 166 F HN 0.045 nan 8.300 nan 0.000 0.594 167 N N 2.819 121.721 118.700 0.336 0.000 2.405 167 N HA 0.016 4.756 4.740 -0.001 0.000 0.260 167 N C 0.613 176.272 175.510 0.248 0.000 1.152 167 N CA -0.048 53.182 53.050 0.300 0.000 0.948 167 N CB 0.402 39.021 38.487 0.221 0.000 1.111 167 N HN 0.624 nan 8.380 nan 0.000 0.485 168 K N 2.716 123.236 120.400 0.200 0.000 2.374 168 K HA 0.117 4.437 4.320 -0.001 0.000 0.196 168 K C -0.205 176.307 176.600 -0.146 0.000 1.023 168 K CA -0.038 56.224 56.287 -0.042 0.000 1.103 168 K CB 0.066 32.447 32.500 -0.198 0.000 0.848 168 K HN 0.204 nan 8.250 nan 0.000 0.528 169 F N 1.659 121.637 119.950 0.046 0.000 2.410 169 F HA 0.224 4.751 4.527 -0.001 0.000 0.334 169 F C 0.231 176.092 175.800 0.102 0.000 1.134 169 F CA -1.212 56.816 58.000 0.047 0.000 1.227 169 F CB 0.729 39.779 39.000 0.084 0.000 1.194 169 F HN -0.089 nan 8.300 nan 0.000 0.571 170 L N 4.337 125.719 121.223 0.264 0.000 2.287 170 L HA 0.515 4.854 4.340 -0.001 0.000 0.287 170 L C -1.092 175.898 176.870 0.200 0.000 1.022 170 L CA -0.199 54.821 54.840 0.300 0.000 0.814 170 L CB 0.600 42.901 42.059 0.403 0.000 1.217 170 L HN 0.415 nan 8.230 nan 0.000 0.420 171 L N 4.003 125.362 121.223 0.226 0.000 2.331 171 L HA 0.716 5.055 4.340 -0.001 0.000 0.275 171 L C -0.117 176.810 176.870 0.095 0.000 1.022 171 L CA -0.657 54.319 54.840 0.228 0.000 0.812 171 L CB 1.936 44.181 42.059 0.310 0.000 1.257 171 L HN 0.714 nan 8.230 nan 0.000 0.435 172 S N 1.149 116.837 115.700 -0.020 0.000 2.500 172 S HA 0.635 5.104 4.470 -0.001 0.000 0.301 172 S C -1.010 173.370 174.600 -0.366 0.000 1.092 172 S CA -0.649 57.282 58.200 -0.448 0.000 1.030 172 S CB 1.853 64.598 63.200 -0.758 0.000 1.031 172 S HN 0.434 nan 8.310 nan 0.000 0.483 173 F N 2.617 122.084 119.950 -0.806 0.000 2.444 173 F HA 0.558 5.084 4.527 -0.001 0.000 0.342 173 F C -0.650 174.759 175.800 -0.651 0.000 1.121 173 F CA -0.697 56.670 58.000 -1.055 0.000 0.997 173 F CB 1.325 39.452 39.000 -1.455 0.000 1.130 173 F HN 0.680 nan 8.300 nan 0.000 0.454 174 D N 8.467 128.179 120.400 -1.147 0.000 2.392 174 D HA 0.349 4.989 4.640 -0.001 0.000 0.228 174 D C -2.056 173.557 176.300 -1.145 0.000 1.074 174 D CA -2.582 50.908 54.000 -0.851 0.000 0.838 174 D CB 2.097 42.587 40.800 -0.516 0.000 1.067 174 D HN 0.250 nan 8.370 nan 0.000 0.511 175 P HA -0.149 nan 4.420 nan 0.000 0.221 175 P C 1.287 178.352 177.300 -0.391 0.000 1.145 175 P CA 1.016 63.700 63.100 -0.694 0.000 0.795 175 P CB 0.215 31.667 31.700 -0.412 0.000 0.775 176 S N -1.730 113.766 115.700 -0.340 0.000 2.436 176 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 176 S C 1.726 176.206 174.600 -0.200 0.000 1.014 176 S CA 1.670 59.746 58.200 -0.207 0.000 0.950 176 S CB -1.432 61.668 63.200 -0.167 0.000 0.784 176 S HN 0.296 nan 8.310 nan 0.000 0.504 177 T N -2.814 111.568 114.554 -0.287 0.000 2.955 177 T HA 0.296 4.645 4.350 -0.001 0.000 0.251 177 T C 0.608 175.165 174.700 -0.237 0.000 1.002 177 T CA 0.364 62.331 62.100 -0.222 0.000 0.970 177 T CB -0.402 68.342 68.868 -0.207 0.000 1.091 177 T HN 0.392 nan 8.240 nan 0.000 0.495 178 Q N 0.481 120.023 119.800 -0.430 0.000 2.460 178 Q HA -0.150 4.189 4.340 -0.001 0.000 0.248 178 Q C -0.713 175.151 176.000 -0.228 0.000 0.847 178 Q CA 0.676 56.266 55.803 -0.356 0.000 1.214 178 Q CB -1.248 27.485 28.738 -0.008 0.000 1.523 178 Q HN 0.554 nan 8.270 nan 0.000 0.602 179 Q N -0.716 118.874 119.800 -0.349 0.000 2.215 179 Q HA 0.465 4.804 4.340 -0.001 0.000 0.256 179 Q C -0.440 175.398 176.000 -0.269 0.000 0.972 179 Q CA -0.082 55.642 55.803 -0.131 0.000 0.889 179 Q CB 0.696 29.400 28.738 -0.057 0.000 1.281 179 Q HN 0.172 nan 8.270 nan 0.000 0.456 180 W N 0.273 121.613 121.300 0.067 0.000 2.520 180 W HA 0.491 5.150 4.660 -0.001 0.000 0.323 180 W C -0.097 176.448 176.519 0.042 0.000 1.062 180 W CA -0.202 57.189 57.345 0.078 0.000 1.215 180 W CB 1.637 31.167 29.460 0.117 0.000 1.340 180 W HN 0.296 nan 8.180 nan 0.000 0.516 181 S N 1.488 117.334 115.700 0.242 0.000 2.568 181 S HA 0.291 4.761 4.470 -0.001 0.000 0.293 181 S C -1.479 173.267 174.600 0.243 0.000 1.089 181 S CA -0.797 57.519 58.200 0.193 0.000 0.945 181 S CB 1.101 64.356 63.200 0.091 0.000 1.077 181 S HN 0.340 nan 8.310 nan 0.000 0.485 182 Y N 1.964 122.352 120.300 0.146 0.000 2.569 182 Y HA 0.367 4.916 4.550 -0.001 0.000 0.332 182 Y C 0.780 176.799 175.900 0.199 0.000 1.120 182 Y CA 0.118 58.326 58.100 0.180 0.000 1.416 182 Y CB 0.330 38.885 38.460 0.158 0.000 1.210 182 Y HN 0.733 nan 8.280 nan 0.000 0.528 183 A N 4.062 126.772 122.820 -0.183 0.000 2.324 183 A HA 0.649 4.968 4.320 -0.001 0.000 0.220 183 A C 0.858 178.372 177.584 -0.116 0.000 1.209 183 A CA 0.616 52.659 52.037 0.011 0.000 0.918 183 A CB -0.246 18.914 19.000 0.266 0.000 0.959 183 A HN 1.243 nan 8.150 nan 0.000 0.507 184 G N -0.394 108.041 108.800 -0.608 0.000 2.352 184 G HA2 0.442 4.402 3.960 -0.001 0.000 0.283 184 G HA3 0.442 4.402 3.960 -0.001 0.000 0.283 184 G C -1.515 173.248 174.900 -0.228 0.000 1.308 184 G CA -0.109 44.828 45.100 -0.273 0.000 0.892 184 G HN 0.871 nan 8.290 nan 0.000 0.504 185 E N -1.398 118.723 120.200 -0.131 0.000 2.388 185 E HA 0.572 4.922 4.350 -0.001 0.000 0.280 185 E C -0.780 175.073 176.600 -1.246 0.000 1.019 185 E CA -0.588 55.499 56.400 -0.522 0.000 0.806 185 E CB 1.421 30.722 29.700 -0.665 0.000 1.246 185 E HN 0.833 nan 8.360 nan 0.000 0.443 186 S N 1.460 116.268 115.700 -1.488 0.000 2.549 186 S HA 0.159 4.628 4.470 -0.001 0.000 0.283 186 S C -1.588 172.317 174.600 -1.159 0.000 1.320 186 S CA -1.020 56.094 58.200 -1.809 0.000 1.058 186 S CB 0.447 62.999 63.200 -1.080 0.000 0.882 186 S HN 0.444 nan 8.310 nan 0.000 0.498 187 P HA 0.040 nan 4.420 nan 0.000 0.230 187 P C 0.504 177.223 177.300 -0.969 0.000 1.158 187 P CA 0.730 63.180 63.100 -1.083 0.000 0.769 187 P CB 0.140 30.972 31.700 -1.446 0.000 0.807 188 W N -0.352 120.686 121.300 -0.437 0.000 4.205 188 W HA 0.272 4.931 4.660 -0.001 0.000 0.247 188 W C 0.436 176.836 176.519 -0.199 0.000 2.863 188 W CA 0.616 57.794 57.345 -0.279 0.000 1.798 188 W CB -0.846 28.390 29.460 -0.374 0.000 1.887 188 W HN -0.203 nan 8.180 nan 0.000 0.442 189 Y N -1.233 119.082 120.300 0.024 0.000 2.638 189 Y HA 0.735 5.285 4.550 -0.001 0.000 0.335 189 Y C -0.085 175.794 175.900 -0.035 0.000 1.155 189 Y CA -1.625 56.464 58.100 -0.019 0.000 1.046 189 Y CB 0.263 38.752 38.460 0.048 0.000 1.303 189 Y HN 0.120 nan 8.280 nan 0.000 0.460 190 G N 0.241 109.174 108.800 0.223 0.000 2.504 190 G HA2 0.534 4.494 3.960 -0.001 0.000 0.288 190 G HA3 0.534 4.494 3.960 -0.001 0.000 0.288 190 G C -0.686 174.481 174.900 0.446 0.000 1.182 190 G CA -0.125 45.120 45.100 0.242 0.000 0.894 190 G HN 1.065 nan 8.290 nan 0.000 0.521 191 T N -2.684 112.089 114.554 0.365 0.000 2.901 191 T HA 0.752 5.102 4.350 -0.001 0.000 0.293 191 T C -0.485 174.326 174.700 0.185 0.000 1.084 191 T CA -0.433 61.916 62.100 0.415 0.000 1.008 191 T CB 2.041 71.108 68.868 0.331 0.000 1.170 191 T HN 1.329 nan 8.240 nan 0.000 0.509 192 A N -0.149 122.720 122.820 0.082 0.000 2.318 192 A HA 0.810 5.130 4.320 -0.001 0.000 0.317 192 A C 1.042 178.659 177.584 0.054 0.000 1.159 192 A CA -0.212 51.757 52.037 -0.113 0.000 0.799 192 A CB 0.208 18.910 19.000 -0.497 0.000 1.194 192 A HN 2.441 nan 8.150 nan 0.000 0.479 193 G N 0.658 109.497 108.800 0.066 0.000 2.136 193 G HA2 0.195 4.155 3.960 -0.001 0.000 0.242 193 G HA3 0.195 4.155 3.960 -0.001 0.000 0.242 193 G C 0.585 175.513 174.900 0.046 0.000 0.989 193 G CA 0.289 45.445 45.100 0.093 0.000 0.682 193 G HN 2.134 nan 8.290 nan 0.000 0.522 194 A N -0.309 122.552 122.820 0.068 0.000 2.425 194 A HA 0.794 5.113 4.320 -0.001 0.000 0.242 194 A C 0.947 178.561 177.584 0.050 0.000 1.077 194 A CA 0.994 53.067 52.037 0.060 0.000 0.781 194 A CB 0.533 19.595 19.000 0.103 0.000 1.020 194 A HN 2.124 nan 8.150 nan 0.000 0.494 195 A N 0.852 123.709 122.820 0.062 0.000 2.306 195 A HA 0.592 4.911 4.320 -0.001 0.000 0.314 195 A C -0.241 177.413 177.584 0.116 0.000 1.164 195 A CA -0.390 51.711 52.037 0.107 0.000 0.822 195 A CB 0.809 19.957 19.000 0.247 0.000 1.130 195 A HN 1.786 nan 8.150 nan 0.000 0.496 196 V N 3.210 123.208 119.914 0.140 0.000 2.680 196 V HA 0.726 4.845 4.120 -0.001 0.000 0.309 196 V C -1.020 175.182 176.094 0.180 0.000 1.052 196 V CA -0.340 62.047 62.300 0.146 0.000 0.908 196 V CB 1.926 33.846 31.823 0.162 0.000 1.001 196 V HN 0.770 nan 8.190 nan 0.000 0.431 197 V N 6.630 126.659 119.914 0.192 0.000 2.686 197 V HA 0.548 4.667 4.120 -0.001 0.000 0.306 197 V C -0.470 175.764 176.094 0.234 0.000 1.065 197 V CA -0.751 61.701 62.300 0.253 0.000 0.894 197 V CB 1.923 33.930 31.823 0.306 0.000 1.004 197 V HN 0.931 nan 8.190 nan 0.000 0.424 198 N N 2.517 121.326 118.700 0.181 0.000 2.284 198 N HA 0.537 5.277 4.740 -0.001 0.000 0.300 198 N C -1.660 173.969 175.510 0.200 0.000 1.047 198 N CA -0.454 52.644 53.050 0.081 0.000 0.821 198 N CB 2.569 41.068 38.487 0.020 0.000 1.337 198 N HN 0.412 nan 8.380 nan 0.000 0.482 199 K N 2.335 122.855 120.400 0.200 0.000 2.652 199 K HA 0.519 4.838 4.320 -0.001 0.000 0.249 199 K C 0.340 177.026 176.600 0.144 0.000 0.986 199 K CA 0.330 56.748 56.287 0.219 0.000 0.867 199 K CB 0.269 32.964 32.500 0.326 0.000 1.201 199 K HN 1.072 nan 8.250 nan 0.000 0.450 200 G N 3.215 112.087 108.800 0.121 0.000 2.591 200 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.298 200 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.298 200 G C 0.170 175.140 174.900 0.117 0.000 1.195 200 G CA 0.694 45.858 45.100 0.107 0.000 0.989 200 G HN 0.697 nan 8.290 nan 0.000 0.551 201 D N 2.080 122.541 120.400 0.103 0.000 2.336 201 D HA 0.249 4.888 4.640 -0.001 0.000 0.228 201 D C 0.798 177.088 176.300 -0.016 0.000 1.120 201 D CA 0.664 54.731 54.000 0.111 0.000 0.839 201 D CB 0.291 41.184 40.800 0.154 0.000 0.932 201 D HN 0.393 nan 8.370 nan 0.000 0.509 202 K N -0.007 120.296 120.400 -0.160 0.000 2.324 202 K HA 0.522 4.841 4.320 -0.001 0.000 0.253 202 K C -0.572 175.573 176.600 -0.760 0.000 0.932 202 K CA -0.491 55.491 56.287 -0.509 0.000 0.799 202 K CB 2.484 34.614 32.500 -0.618 0.000 1.154 202 K HN -0.212 nan 8.250 nan 0.000 0.425 203 T N 1.529 115.506 114.554 -0.961 0.000 2.886 203 T HA 0.434 4.783 4.350 -0.001 0.000 0.292 203 T C -1.173 172.982 174.700 -0.908 0.000 1.012 203 T CA -0.766 60.811 62.100 -0.872 0.000 0.982 203 T CB 0.948 69.180 68.868 -1.060 0.000 1.018 203 T HN 0.355 nan 8.240 nan 0.000 0.451 204 W N 3.102 124.266 121.300 -0.226 0.000 2.632 204 W HA 0.600 5.259 4.660 -0.001 0.000 0.328 204 W C -1.063 175.389 176.519 -0.112 0.000 1.044 204 W CA -0.947 56.300 57.345 -0.163 0.000 1.225 204 W CB 1.346 30.713 29.460 -0.154 0.000 1.396 204 W HN 0.325 nan 8.180 nan 0.000 0.499 205 L N 5.096 126.397 121.223 0.130 0.000 2.316 205 L HA 0.504 4.844 4.340 -0.001 0.000 0.280 205 L C -0.326 176.570 176.870 0.044 0.000 1.006 205 L CA -0.635 54.281 54.840 0.127 0.000 0.836 205 L CB 1.199 43.389 42.059 0.218 0.000 1.221 205 L HN 0.223 nan 8.230 nan 0.000 0.418 206 I N 3.810 124.328 120.570 -0.087 0.000 2.362 206 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 206 I C -0.022 175.854 176.117 -0.401 0.000 0.994 206 I CA -0.405 60.657 61.300 -0.397 0.000 1.158 206 I CB 1.424 38.977 38.000 -0.745 0.000 1.315 206 I HN 0.702 nan 8.210 nan 0.000 0.451 207 N N 3.854 122.330 118.700 -0.374 0.000 1.387 207 N HA -0.166 4.574 4.740 -0.001 0.000 0.119 207 N C -0.015 175.479 175.510 -0.027 0.000 0.852 207 N CA 1.718 54.633 53.050 -0.225 0.000 0.874 207 N CB -0.956 37.367 38.487 -0.272 0.000 0.970 207 N HN 1.262 nan 8.380 nan 0.000 0.642 208 G N -0.980 107.831 108.800 0.019 0.000 2.570 208 G HA2 0.048 4.008 3.960 -0.001 0.000 0.686 208 G HA3 0.048 4.008 3.960 -0.001 0.000 0.686 208 G C -1.486 173.488 174.900 0.124 0.000 1.257 208 G CA -0.086 45.069 45.100 0.091 0.000 0.846 208 G HN 0.656 nan 8.290 nan 0.000 0.627 209 E N 0.188 120.493 120.200 0.175 0.000 2.316 209 E HA 0.456 4.805 4.350 -0.001 0.000 0.275 209 E C 1.233 178.016 176.600 0.304 0.000 1.029 209 E CA 0.204 56.730 56.400 0.210 0.000 0.871 209 E CB 1.453 31.323 29.700 0.284 0.000 1.022 209 E HN 0.901 nan 8.360 nan 0.000 0.418 210 A N 4.466 127.327 122.820 0.069 0.000 2.081 210 A HA -0.016 4.303 4.320 -0.001 0.000 0.214 210 A C 0.520 177.805 177.584 -0.499 0.000 1.158 210 A CA 0.917 52.896 52.037 -0.096 0.000 0.724 210 A CB 0.012 18.826 19.000 -0.311 0.000 0.826 210 A HN 0.633 nan 8.150 nan 0.000 0.463 211 K N -2.586 117.510 120.400 -0.507 0.000 2.617 211 K HA 0.495 4.815 4.320 -0.001 0.000 0.293 211 K C -3.473 172.854 176.600 -0.455 0.000 1.034 211 K CA -2.111 53.610 56.287 -0.943 0.000 0.884 211 K CB 0.532 32.440 32.500 -0.988 0.000 1.541 211 K HN -0.280 nan 8.250 nan 0.000 0.409 212 P HA 0.044 nan 4.420 nan 0.000 0.262 212 P C 0.409 177.560 177.300 -0.248 0.000 1.199 212 P CA 1.621 64.636 63.100 -0.142 0.000 0.763 212 P CB 0.436 32.108 31.700 -0.046 0.000 0.790 213 G N 2.102 110.666 108.800 -0.395 0.000 2.176 213 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 213 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 213 G C -0.422 174.205 174.900 -0.455 0.000 0.979 213 G CA -0.154 44.325 45.100 -1.035 0.000 0.641 213 G HN 0.578 nan 8.290 nan 0.000 0.530 214 L N 0.486 121.560 121.223 -0.249 0.000 2.406 214 L HA 0.891 5.230 4.340 -0.001 0.000 0.272 214 L C -0.017 176.779 176.870 -0.124 0.000 0.980 214 L CA -1.064 53.661 54.840 -0.192 0.000 0.831 214 L CB 1.440 43.286 42.059 -0.356 0.000 1.253 214 L HN 0.211 nan 8.230 nan 0.000 0.406 215 R N 1.538 122.005 120.500 -0.055 0.000 2.758 215 R HA 0.762 5.101 4.340 -0.001 0.000 0.265 215 R C -0.605 175.665 176.300 -0.051 0.000 1.016 215 R CA -0.640 55.448 56.100 -0.020 0.000 1.040 215 R CB 1.799 32.106 30.300 0.012 0.000 1.152 215 R HN 0.625 nan 8.270 nan 0.000 0.503 216 T N -0.473 114.073 114.554 -0.013 0.000 2.888 216 T HA 0.132 4.481 4.350 -0.001 0.000 0.284 216 T C 0.055 174.707 174.700 -0.081 0.000 1.017 216 T CA -0.842 61.248 62.100 -0.018 0.000 1.022 216 T CB 0.860 69.804 68.868 0.127 0.000 1.013 216 T HN 0.714 nan 8.240 nan 0.000 0.465 217 D N 2.122 122.447 120.400 -0.125 0.000 2.328 217 D HA 0.222 4.861 4.640 -0.001 0.000 0.221 217 D C 0.821 176.929 176.300 -0.319 0.000 1.072 217 D CA -0.301 53.567 54.000 -0.219 0.000 0.850 217 D CB -0.371 40.318 40.800 -0.186 0.000 0.922 217 D HN 0.561 nan 8.370 nan 0.000 0.516 218 A N 0.166 122.803 122.820 -0.306 0.000 2.425 218 A HA 0.459 4.778 4.320 -0.001 0.000 0.242 218 A C -0.089 177.084 177.584 -0.686 0.000 1.077 218 A CA -0.300 51.408 52.037 -0.549 0.000 0.781 218 A CB 0.720 19.302 19.000 -0.697 0.000 1.020 218 A HN 0.106 nan 8.150 nan 0.000 0.494 219 V N 2.090 121.527 119.914 -0.795 0.000 2.525 219 V HA 0.475 4.594 4.120 -0.001 0.000 0.299 219 V C -1.162 174.542 176.094 -0.650 0.000 1.034 219 V CA -0.215 61.741 62.300 -0.573 0.000 0.863 219 V CB 1.011 32.667 31.823 -0.279 0.000 0.999 219 V HN 0.696 nan 8.190 nan 0.000 0.423 220 F N 2.059 121.926 119.950 -0.138 0.000 2.492 220 F HA 0.638 5.164 4.527 -0.001 0.000 0.327 220 F C 0.335 176.072 175.800 -0.105 0.000 1.079 220 F CA -0.758 57.167 58.000 -0.125 0.000 0.967 220 F CB 1.770 40.746 39.000 -0.040 0.000 1.169 220 F HN 0.456 nan 8.300 nan 0.000 0.472 221 E N 2.578 122.799 120.200 0.034 0.000 2.218 221 E HA 0.507 4.856 4.350 -0.001 0.000 0.263 221 E C -1.867 174.510 176.600 -0.373 0.000 0.879 221 E CA -0.811 55.405 56.400 -0.307 0.000 0.762 221 E CB 1.238 30.792 29.700 -0.245 0.000 1.166 221 E HN 0.463 nan 8.360 nan 0.000 0.415 222 L N 3.931 124.775 121.223 -0.632 0.000 2.275 222 L HA 0.342 4.681 4.340 -0.001 0.000 0.288 222 L C -0.301 176.138 176.870 -0.719 0.000 1.046 222 L CA -0.308 54.032 54.840 -0.834 0.000 0.805 222 L CB 1.300 42.775 42.059 -0.974 0.000 1.193 222 L HN 0.451 nan 8.230 nan 0.000 0.426 223 D N 2.017 122.013 120.400 -0.672 0.000 2.440 223 D HA 0.264 4.903 4.640 -0.001 0.000 0.239 223 D C 0.048 176.059 176.300 -0.482 0.000 1.084 223 D CA -0.298 53.442 54.000 -0.434 0.000 0.843 223 D CB 0.685 41.328 40.800 -0.263 0.000 1.097 223 D HN 0.293 nan 8.370 nan 0.000 0.531 224 F N 1.208 120.955 119.950 -0.338 0.000 2.765 224 F HA 0.075 4.601 4.527 -0.001 0.000 0.302 224 F C 1.751 177.488 175.800 -0.105 0.000 1.111 224 F CA -0.154 57.679 58.000 -0.279 0.000 1.359 224 F CB 0.155 38.839 39.000 -0.526 0.000 1.097 224 F HN 0.230 nan 8.300 nan 0.000 0.577 230 K N 3.824 124.013 120.400 -0.350 0.000 2.316 230 K HA 0.682 5.002 4.320 -0.001 0.000 0.251 230 K C -1.850 174.606 176.600 -0.240 0.000 0.934 230 K CA -0.345 55.852 56.287 -0.151 0.000 0.802 230 K CB 1.859 34.312 32.500 -0.078 0.000 1.171 230 K HN 0.442 nan 8.250 nan 0.000 0.426 231 W N 1.905 123.158 121.300 -0.079 0.000 2.475 231 W HA 0.396 5.056 4.660 -0.001 0.000 0.317 231 W C -0.281 176.384 176.519 0.244 0.000 1.046 231 W CA -0.444 56.925 57.345 0.042 0.000 1.215 231 W CB 1.149 30.627 29.460 0.030 0.000 1.335 231 W HN 0.358 nan 8.180 nan 0.000 0.471 232 N N 2.786 121.741 118.700 0.424 0.000 2.272 232 N HA 0.344 5.083 4.740 -0.001 0.000 0.305 232 N C -1.240 174.393 175.510 0.205 0.000 1.103 232 N CA -1.016 52.243 53.050 0.348 0.000 0.791 232 N CB 2.560 41.136 38.487 0.148 0.000 1.356 232 N HN 0.325 nan 8.380 nan 0.000 0.486 233 K N 1.801 122.202 120.400 0.002 0.000 2.240 233 K HA 0.359 4.678 4.320 -0.001 0.000 0.271 233 K C -0.637 175.863 176.600 -0.167 0.000 1.018 233 K CA -0.535 55.541 56.287 -0.351 0.000 0.874 233 K CB 0.712 32.797 32.500 -0.692 0.000 1.098 233 K HN 0.281 nan 8.250 nan 0.000 0.458 234 L N 2.252 123.364 121.223 -0.185 0.000 2.472 234 L HA 0.443 4.782 4.340 -0.001 0.000 0.256 234 L C 0.342 177.185 176.870 -0.044 0.000 1.111 234 L CA -0.307 54.493 54.840 -0.066 0.000 0.800 234 L CB 0.348 42.340 42.059 -0.112 0.000 1.286 234 L HN 0.680 nan 8.230 nan 0.000 0.479 235 A N 1.546 124.425 122.820 0.098 0.000 2.540 235 A HA 0.398 4.718 4.320 -0.001 0.000 0.239 235 A C -2.180 175.491 177.584 0.146 0.000 1.061 235 A CA -0.627 51.502 52.037 0.152 0.000 0.758 235 A CB -1.083 18.082 19.000 0.274 0.000 0.991 235 A HN 0.497 nan 8.150 nan 0.000 0.502 236 P HA 0.344 nan 4.420 nan 0.000 0.274 236 P C -0.553 176.534 177.300 -0.354 0.000 1.246 236 P CA -0.133 62.842 63.100 -0.208 0.000 0.795 236 P CB 1.095 32.684 31.700 -0.185 0.000 1.006 237 V N 0.112 119.644 119.914 -0.637 0.000 2.971 237 V HA 0.338 4.457 4.120 -0.001 0.000 0.309 237 V C -0.166 175.591 176.094 -0.561 0.000 1.130 237 V CA -0.190 61.597 62.300 -0.855 0.000 0.964 237 V CB 1.538 32.318 31.823 -1.739 0.000 1.029 237 V HN 0.763 nan 8.190 nan 0.000 0.427 238 S N 2.179 117.586 115.700 -0.488 0.000 3.672 238 S HA -0.141 4.328 4.470 -0.001 0.000 0.319 238 S C 0.390 174.887 174.600 -0.171 0.000 1.151 238 S CA 0.934 58.971 58.200 -0.271 0.000 0.911 238 S CB -1.831 61.284 63.200 -0.141 0.000 0.939 238 S HN 1.099 nan 8.310 nan 0.000 0.524 239 S N 2.410 118.014 115.700 -0.161 0.000 2.579 239 S HA 0.337 4.806 4.470 -0.001 0.000 0.275 239 S C -0.143 174.428 174.600 -0.049 0.000 1.345 239 S CA -0.596 57.547 58.200 -0.095 0.000 1.031 239 S CB 0.501 63.656 63.200 -0.074 0.000 0.892 239 S HN 0.451 nan 8.310 nan 0.000 0.529 240 P HA 0.148 nan 4.420 nan 0.000 0.245 240 P C 0.039 177.320 177.300 -0.032 0.000 1.203 240 P CA 0.462 63.545 63.100 -0.029 0.000 0.792 240 P CB 0.298 31.994 31.700 -0.007 0.000 0.997 241 D N 0.099 120.483 120.400 -0.027 0.000 2.216 241 D HA 0.138 4.778 4.640 -0.001 0.000 0.208 241 D C 1.288 177.568 176.300 -0.033 0.000 0.960 241 D CA 1.378 55.369 54.000 -0.014 0.000 0.861 241 D CB 0.189 40.997 40.800 0.013 0.000 0.985 241 D HN 0.210 nan 8.370 nan 0.000 0.493 242 G N 0.538 109.304 108.800 -0.056 0.000 2.795 242 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.664 242 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.664 242 G C -0.229 174.651 174.900 -0.035 0.000 1.381 242 G CA -0.297 44.763 45.100 -0.067 0.000 0.853 242 G HN 0.548 nan 8.290 nan 0.000 0.545 243 V N -2.946 116.960 119.914 -0.013 0.000 3.158 243 V HA 1.097 5.216 4.120 -0.001 0.000 0.311 243 V C 0.389 176.478 176.094 -0.008 0.000 1.181 243 V CA -0.016 62.271 62.300 -0.021 0.000 1.054 243 V CB 1.376 33.189 31.823 -0.018 0.000 1.085 243 V HN 2.863 nan 8.190 nan 0.000 0.446 244 A N -0.482 122.298 122.820 -0.067 0.000 2.515 244 A HA 0.880 5.200 4.320 -0.001 0.000 0.296 244 A C 0.691 178.043 177.584 -0.387 0.000 1.094 244 A CA -0.222 51.767 52.037 -0.081 0.000 0.718 244 A CB 1.116 20.151 19.000 0.058 0.000 1.307 244 A HN 2.833 nan 8.150 nan 0.000 0.408 245 G N -0.160 108.327 108.800 -0.521 0.000 2.160 245 G HA2 0.109 4.068 3.960 -0.001 0.000 0.251 245 G HA3 0.109 4.068 3.960 -0.001 0.000 0.251 245 G C 0.856 175.243 174.900 -0.855 0.000 1.008 245 G CA 0.806 45.242 45.100 -1.106 0.000 0.724 245 G HN 1.903 nan 8.290 nan 0.000 0.514 246 G N -1.148 107.374 108.800 -0.463 0.000 2.621 246 G HA2 0.632 4.591 3.960 -0.001 0.000 0.271 246 G HA3 0.632 4.591 3.960 -0.001 0.000 0.271 246 G C -0.377 174.212 174.900 -0.518 0.000 1.236 246 G CA -0.863 43.958 45.100 -0.466 0.000 0.958 246 G HN 0.346 nan 8.290 nan 0.000 0.512 247 F N -0.331 119.509 119.950 -0.184 0.000 2.495 247 F HA 0.668 5.194 4.527 -0.001 0.000 0.327 247 F C 0.532 176.373 175.800 0.067 0.000 1.103 247 F CA -0.532 57.449 58.000 -0.031 0.000 0.949 247 F CB 2.497 41.465 39.000 -0.053 0.000 1.142 247 F HN 0.619 nan 8.300 nan 0.000 0.457 248 A N 1.525 124.542 122.820 0.327 0.000 2.475 248 A HA 0.961 5.281 4.320 -0.001 0.000 0.301 248 A C -0.608 177.130 177.584 0.258 0.000 1.059 248 A CA -0.333 51.903 52.037 0.330 0.000 0.710 248 A CB 1.687 20.894 19.000 0.346 0.000 1.288 248 A HN 1.081 nan 8.150 nan 0.000 0.408 249 G N 0.049 108.982 108.800 0.222 0.000 2.600 249 G HA2 0.559 4.519 3.960 -0.001 0.000 0.293 249 G HA3 0.559 4.519 3.960 -0.001 0.000 0.293 249 G C -1.661 173.318 174.900 0.133 0.000 1.408 249 G CA -0.526 44.683 45.100 0.183 0.000 0.782 249 G HN 0.567 nan 8.290 nan 0.000 0.482 250 I N 0.767 121.407 120.570 0.116 0.000 2.493 250 I HA 0.653 4.822 4.170 -0.001 0.000 0.298 250 I C -0.260 175.900 176.117 0.072 0.000 0.998 250 I CA -0.735 60.608 61.300 0.071 0.000 1.137 250 I CB 1.570 39.616 38.000 0.077 0.000 1.310 250 I HN 0.422 nan 8.210 nan 0.000 0.445 251 S N 6.066 121.793 115.700 0.045 0.000 2.733 251 S HA 0.364 4.834 4.470 -0.001 0.000 0.294 251 S C -0.293 174.314 174.600 0.011 0.000 1.149 251 S CA -0.494 57.725 58.200 0.032 0.000 1.034 251 S CB 0.292 63.511 63.200 0.030 0.000 1.015 251 S HN 0.672 nan 8.310 nan 0.000 0.486 252 N N 4.144 122.849 118.700 0.008 0.000 2.705 252 N HA -0.161 4.579 4.740 -0.001 0.000 0.255 252 N C -0.387 175.117 175.510 -0.011 0.000 1.008 252 N CA 1.395 54.443 53.050 -0.004 0.000 0.742 252 N CB -0.937 37.540 38.487 -0.016 0.000 0.906 252 N HN 0.914 nan 8.380 nan 0.000 0.541 253 D N -3.099 117.303 120.400 0.003 0.000 2.837 253 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 253 D C -0.421 175.856 176.300 -0.038 0.000 1.033 253 D CA 1.497 55.494 54.000 -0.004 0.000 1.021 253 D CB -1.204 39.585 40.800 -0.018 0.000 1.101 253 D HN 0.448 nan 8.370 nan 0.000 0.431 254 S N 0.112 115.788 115.700 -0.040 0.000 2.480 254 S HA 0.494 4.963 4.470 -0.001 0.000 0.286 254 S C -0.059 174.529 174.600 -0.021 0.000 1.180 254 S CA -0.702 57.466 58.200 -0.053 0.000 1.075 254 S CB 1.955 65.129 63.200 -0.045 0.000 0.996 254 S HN 0.221 nan 8.310 nan 0.000 0.487 255 L N 5.330 126.540 121.223 -0.020 0.000 2.281 255 L HA 0.520 4.860 4.340 -0.001 0.000 0.285 255 L C -0.854 176.101 176.870 0.142 0.000 1.074 255 L CA 0.159 54.971 54.840 -0.047 0.000 0.817 255 L CB -0.016 41.884 42.059 -0.266 0.000 1.168 255 L HN 0.556 nan 8.230 nan 0.000 0.434 256 I N 5.120 125.808 120.570 0.197 0.000 2.437 256 I HA 0.344 4.513 4.170 -0.001 0.000 0.298 256 I C -0.958 175.415 176.117 0.427 0.000 0.984 256 I CA -0.499 60.976 61.300 0.291 0.000 1.214 256 I CB 1.429 39.540 38.000 0.185 0.000 1.365 256 I HN 0.524 nan 8.210 nan 0.000 0.469 257 F N 5.348 125.457 119.950 0.264 0.000 2.536 257 F HA 0.765 5.292 4.527 -0.001 0.000 0.322 257 F C -0.704 175.179 175.800 0.138 0.000 1.144 257 F CA -0.648 57.428 58.000 0.127 0.000 0.924 257 F CB 1.331 40.281 39.000 -0.083 0.000 1.181 257 F HN 0.460 nan 8.300 nan 0.000 0.438 258 A N 4.081 126.650 122.820 -0.419 0.000 2.401 258 A HA 0.860 5.179 4.320 -0.001 0.000 0.310 258 A C 0.299 177.666 177.584 -0.361 0.000 1.075 258 A CA -0.128 51.734 52.037 -0.291 0.000 0.746 258 A CB 0.906 19.863 19.000 -0.072 0.000 1.277 258 A HN 2.087 nan 8.150 nan 0.000 0.425 259 G N 0.443 109.116 108.800 -0.212 0.000 2.569 259 G HA2 0.488 4.448 3.960 -0.001 0.000 0.259 259 G HA3 0.488 4.448 3.960 -0.001 0.000 0.259 259 G C 1.334 176.102 174.900 -0.221 0.000 1.263 259 G CA 0.757 45.817 45.100 -0.068 0.000 0.928 259 G HN 3.172 nan 8.290 nan 0.000 0.572 260 G N -2.343 106.364 108.800 -0.155 0.000 2.663 260 G HA2 0.533 4.492 3.960 -0.001 0.000 0.686 260 G HA3 0.533 4.492 3.960 -0.001 0.000 0.686 260 G C -0.109 174.642 174.900 -0.249 0.000 1.288 260 G CA 0.800 45.735 45.100 -0.275 0.000 0.836 260 G HN 2.819 nan 8.290 nan 0.000 0.584 261 A N -0.447 122.162 122.820 -0.352 0.000 2.401 261 A HA 1.152 5.471 4.320 -0.001 0.000 0.310 261 A C 0.512 177.888 177.584 -0.346 0.000 1.075 261 A CA 0.539 52.282 52.037 -0.489 0.000 0.746 261 A CB 1.814 20.283 19.000 -0.884 0.000 1.277 261 A HN 2.621 nan 8.150 nan 0.000 0.425 262 G N -0.710 107.855 108.800 -0.392 0.000 2.749 262 G HA2 0.635 4.595 3.960 -0.001 0.000 0.300 262 G HA3 0.635 4.595 3.960 -0.001 0.000 0.300 262 G C -1.831 172.784 174.900 -0.475 0.000 1.352 262 G CA -0.488 44.441 45.100 -0.285 0.000 0.789 262 G HN 0.478 nan 8.290 nan 0.000 0.509 263 F N 1.141 121.074 119.950 -0.028 0.000 2.532 263 F HA 0.412 4.939 4.527 -0.001 0.000 0.365 263 F C 0.578 176.380 175.800 0.005 0.000 1.112 263 F CA -0.794 57.209 58.000 0.006 0.000 1.082 263 F CB 2.043 41.070 39.000 0.046 0.000 1.319 263 F HN 0.323 nan 8.300 nan 0.000 0.457 264 K N 2.076 122.547 120.400 0.118 0.000 2.466 264 K HA 0.288 4.607 4.320 -0.001 0.000 0.278 264 K C 1.185 177.840 176.600 0.091 0.000 1.048 264 K CA 1.344 57.677 56.287 0.077 0.000 1.088 264 K CB 0.135 32.662 32.500 0.045 0.000 0.884 264 K HN 0.964 nan 8.250 nan 0.000 0.478 265 G N 2.447 111.288 108.800 0.069 0.000 2.176 265 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.253 265 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.253 265 G C 0.776 175.717 174.900 0.069 0.000 0.979 265 G CA 0.656 45.791 45.100 0.059 0.000 0.641 265 G HN 0.788 nan 8.290 nan 0.000 0.530 266 S N 0.124 115.880 115.700 0.094 0.000 2.368 266 S HA -0.037 4.433 4.470 -0.001 0.000 0.224 266 S C 2.094 176.748 174.600 0.089 0.000 1.029 266 S CA 1.634 59.890 58.200 0.093 0.000 0.988 266 S CB -0.176 63.091 63.200 0.112 0.000 0.838 266 S HN 0.580 nan 8.310 nan 0.000 0.462 267 R N 1.944 122.483 120.500 0.066 0.000 2.081 267 R HA 0.001 4.340 4.340 -0.001 0.000 0.235 267 R C 2.260 178.622 176.300 0.104 0.000 1.131 267 R CA 2.069 58.212 56.100 0.071 0.000 0.960 267 R CB -1.041 29.276 30.300 0.029 0.000 0.856 267 R HN 0.721 nan 8.270 nan 0.000 0.436 268 E N -0.038 120.204 120.200 0.069 0.000 2.038 268 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 268 E C 1.562 178.197 176.600 0.058 0.000 1.000 268 E CA 1.858 58.290 56.400 0.054 0.000 0.803 268 E CB -0.231 29.490 29.700 0.036 0.000 0.750 268 E HN 0.584 nan 8.360 nan 0.000 0.448 269 N N -0.896 117.843 118.700 0.065 0.000 2.069 269 N HA -0.230 4.509 4.740 -0.001 0.000 0.191 269 N C 1.864 177.423 175.510 0.081 0.000 1.031 269 N CA 1.329 54.412 53.050 0.056 0.000 0.852 269 N CB -0.306 38.211 38.487 0.050 0.000 1.018 269 N HN 0.218 nan 8.380 nan 0.000 0.423 270 Y N 1.929 122.230 120.300 0.002 0.000 2.181 270 Y HA -0.201 4.349 4.550 -0.001 0.000 0.288 270 Y C 2.299 178.195 175.900 -0.006 0.000 1.146 270 Y CA 1.549 59.650 58.100 0.001 0.000 1.164 270 Y CB -0.128 38.326 38.460 -0.010 0.000 0.982 270 Y HN 0.099 nan 8.280 nan 0.000 0.515 271 Q N -0.335 119.504 119.800 0.065 0.000 2.170 271 Q HA -0.171 4.168 4.340 -0.001 0.000 0.203 271 Q C 1.185 177.147 176.000 -0.063 0.000 0.976 271 Q CA 1.297 57.094 55.803 -0.011 0.000 0.858 271 Q CB -0.112 28.651 28.738 0.042 0.000 0.907 271 Q HN 0.436 nan 8.270 nan 0.000 0.433 272 N N -0.751 117.923 118.700 -0.043 0.000 2.434 272 N HA 0.050 4.790 4.740 -0.001 0.000 0.196 272 N C 0.499 175.964 175.510 -0.075 0.000 1.183 272 N CA 0.924 53.946 53.050 -0.047 0.000 0.849 272 N CB 0.992 39.466 38.487 -0.022 0.000 0.992 272 N HN 0.380 nan 8.380 nan 0.000 0.460 273 G N 0.449 109.166 108.800 -0.138 0.000 2.157 273 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.239 273 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.239 273 G C -0.067 174.767 174.900 -0.110 0.000 0.982 273 G CA -0.292 44.712 45.100 -0.159 0.000 0.650 273 G HN 0.322 nan 8.290 nan 0.000 0.527 274 K N 1.185 121.546 120.400 -0.064 0.000 2.231 274 K HA 0.317 4.636 4.320 -0.001 0.000 0.275 274 K C 1.114 177.768 176.600 0.090 0.000 1.105 274 K CA -0.626 55.669 56.287 0.014 0.000 0.931 274 K CB 0.427 32.939 32.500 0.020 0.000 1.296 274 K HN 0.102 nan 8.250 nan 0.000 0.446 275 N N 1.075 119.837 118.700 0.104 0.000 2.104 275 N HA -0.241 4.498 4.740 -0.001 0.000 0.190 275 N C 0.102 175.839 175.510 0.378 0.000 1.024 275 N CA 1.144 54.344 53.050 0.250 0.000 0.853 275 N CB -0.080 38.524 38.487 0.195 0.000 1.008 275 N HN 0.560 nan 8.380 nan 0.000 0.424 276 Y N 1.460 121.855 120.300 0.158 0.000 2.603 276 Y HA 0.209 4.758 4.550 -0.001 0.000 0.341 276 Y C 1.304 177.245 175.900 0.068 0.000 1.272 276 Y CA -1.017 57.159 58.100 0.127 0.000 1.891 276 Y CB -0.044 38.445 38.460 0.049 0.000 1.910 276 Y HN 0.029 nan 8.280 nan 0.000 0.432 277 A N 2.455 125.493 122.820 0.364 0.000 2.067 277 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 277 A C 1.590 179.227 177.584 0.088 0.000 1.158 277 A CA 1.611 53.772 52.037 0.206 0.000 0.661 277 A CB -0.463 18.664 19.000 0.212 0.000 0.801 277 A HN 0.887 nan 8.150 nan 0.000 0.452 278 H N -1.150 117.808 119.070 -0.187 0.000 2.592 278 H HA 0.284 4.840 4.556 -0.001 0.000 0.279 278 H C 0.083 175.117 175.328 -0.490 0.000 1.089 278 H CA 0.039 55.840 56.048 -0.413 0.000 1.150 278 H CB -0.938 28.278 29.762 -0.911 0.000 1.575 278 H HN 0.546 nan 8.280 nan 0.000 0.547 279 E N 1.339 120.975 120.200 -0.940 0.000 2.694 279 E HA 0.130 4.479 4.350 -0.001 0.000 0.250 279 E C 0.826 177.078 176.600 -0.579 0.000 0.963 279 E CA 1.516 57.195 56.400 -1.202 0.000 0.949 279 E CB -0.156 28.689 29.700 -1.425 0.000 0.911 279 E HN 0.711 nan 8.360 nan 0.000 0.500 280 G N 3.685 112.222 108.800 -0.439 0.000 2.241 280 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 280 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 280 G C 0.201 175.043 174.900 -0.096 0.000 0.998 280 G CA 0.200 45.171 45.100 -0.215 0.000 0.621 280 G HN 0.480 nan 8.290 nan 0.000 0.519 281 L N 0.557 121.738 121.223 -0.070 0.000 2.421 281 L HA 0.618 4.958 4.340 -0.001 0.000 0.263 281 L C 0.776 177.811 176.870 0.275 0.000 1.122 281 L CA -0.782 54.133 54.840 0.124 0.000 0.804 281 L CB 1.248 43.448 42.059 0.236 0.000 1.150 281 L HN 0.050 nan 8.230 nan 0.000 0.457 282 K N 1.398 121.940 120.400 0.236 0.000 2.110 282 K HA 0.274 4.593 4.320 -0.001 0.000 0.263 282 K C -0.369 176.284 176.600 0.088 0.000 0.975 282 K CA -0.767 55.635 56.287 0.192 0.000 0.895 282 K CB 1.626 34.188 32.500 0.104 0.000 1.060 282 K HN 0.555 nan 8.250 nan 0.000 0.448 283 K N 1.174 121.534 120.400 -0.066 0.000 2.326 283 K HA 0.174 4.493 4.320 -0.001 0.000 0.275 283 K C -0.325 176.137 176.600 -0.229 0.000 1.018 283 K CA 0.089 56.069 56.287 -0.512 0.000 0.962 283 K CB 0.549 32.811 32.500 -0.396 0.000 0.953 283 K HN 0.763 nan 8.250 nan 0.000 0.475 284 S N 2.577 118.088 115.700 -0.314 0.000 2.482 284 S HA 0.380 4.850 4.470 -0.001 0.000 0.303 284 S C -1.129 173.370 174.600 -0.169 0.000 1.091 284 S CA -0.855 57.285 58.200 -0.101 0.000 1.057 284 S CB 0.667 63.828 63.200 -0.065 0.000 1.031 284 S HN 0.458 nan 8.310 nan 0.000 0.485 285 Y N 1.282 121.540 120.300 -0.070 0.000 2.331 285 Y HA 0.531 5.080 4.550 -0.001 0.000 0.338 285 Y C 0.919 176.794 175.900 -0.041 0.000 0.992 285 Y CA -0.509 57.560 58.100 -0.051 0.000 1.121 285 Y CB 1.833 40.280 38.460 -0.021 0.000 1.184 285 Y HN 0.797 nan 8.280 nan 0.000 0.469 286 S N 1.078 116.812 115.700 0.055 0.000 2.545 286 S HA 0.100 4.569 4.470 -0.001 0.000 0.275 286 S C 0.998 175.618 174.600 0.033 0.000 1.299 286 S CA -0.247 57.966 58.200 0.022 0.000 1.048 286 S CB 0.461 63.644 63.200 -0.028 0.000 0.938 286 S HN 0.844 nan 8.310 nan 0.000 0.496 287 T N 0.919 115.487 114.554 0.024 0.000 3.086 287 T HA 0.184 4.533 4.350 -0.001 0.000 0.250 287 T C 0.021 174.718 174.700 -0.005 0.000 1.074 287 T CA -0.338 61.766 62.100 0.006 0.000 0.988 287 T CB -0.262 68.608 68.868 0.003 0.000 0.988 287 T HN 0.497 nan 8.240 nan 0.000 0.530 288 D N 1.693 122.101 120.400 0.014 0.000 2.443 288 D HA 0.329 4.969 4.640 -0.001 0.000 0.239 288 D C -0.125 176.186 176.300 0.018 0.000 1.136 288 D CA 0.131 54.151 54.000 0.034 0.000 0.879 288 D CB 0.775 41.691 40.800 0.194 0.000 1.195 288 D HN 0.406 nan 8.370 nan 0.000 0.443 289 I N 2.151 122.696 120.570 -0.040 0.000 2.466 289 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 289 I C -0.172 175.913 176.117 -0.053 0.000 1.026 289 I CA -0.670 60.632 61.300 0.002 0.000 1.078 289 I CB 1.673 39.665 38.000 -0.013 0.000 1.249 289 I HN 0.159 nan 8.210 nan 0.000 0.429 290 H N 6.580 125.750 119.070 0.167 0.000 2.600 290 H HA 0.584 5.140 4.556 -0.001 0.000 0.357 290 H C -1.031 174.574 175.328 0.462 0.000 1.106 290 H CA -0.690 55.541 56.048 0.306 0.000 1.193 290 H CB 2.819 32.781 29.762 0.332 0.000 1.594 290 H HN 0.310 nan 8.280 nan 0.000 0.526 291 L N 2.062 123.565 121.223 0.466 0.000 2.334 291 L HA 0.225 4.565 4.340 -0.001 0.000 0.276 291 L C -0.612 176.353 176.870 0.158 0.000 1.014 291 L CA -0.961 54.057 54.840 0.297 0.000 0.815 291 L CB 2.038 44.160 42.059 0.106 0.000 1.268 291 L HN 0.505 nan 8.230 nan 0.000 0.428 292 W N 3.132 124.128 121.300 -0.507 0.000 2.331 292 W HA 0.621 5.281 4.660 -0.001 0.000 0.306 292 W C -0.109 176.101 176.519 -0.514 0.000 1.162 292 W CA 0.138 56.874 57.345 -1.015 0.000 1.232 292 W CB 0.195 28.596 29.460 -1.764 0.000 1.235 292 W HN 0.659 nan 8.180 nan 0.000 0.479 298 D N 2.395 123.034 120.400 0.400 0.000 2.375 298 D HA 0.193 4.832 4.640 -0.001 0.000 0.247 298 D C -0.548 175.857 176.300 0.175 0.000 1.061 298 D CA -0.880 53.268 54.000 0.247 0.000 0.834 298 D CB 2.300 43.161 40.800 0.102 0.000 1.247 298 D HN 0.187 nan 8.370 nan 0.000 0.489 299 K N 0.707 121.098 120.400 -0.015 0.000 2.416 299 K HA 0.250 4.570 4.320 -0.001 0.000 0.283 299 K C 0.538 177.039 176.600 -0.166 0.000 1.037 299 K CA 0.240 56.275 56.287 -0.421 0.000 0.995 299 K CB 0.264 32.520 32.500 -0.407 0.000 0.938 299 K HN 0.582 nan 8.250 nan 0.000 0.475 300 S N 2.631 118.244 115.700 -0.146 0.000 2.733 300 S HA 0.298 4.768 4.470 -0.001 0.000 0.247 300 S C 0.377 174.944 174.600 -0.055 0.000 1.043 300 S CA 0.235 58.399 58.200 -0.060 0.000 1.066 300 S CB 0.725 63.917 63.200 -0.013 0.000 1.045 300 S HN 0.794 nan 8.310 nan 0.000 0.586 301 G N -1.164 107.589 108.800 -0.077 0.000 2.428 301 G HA2 0.678 4.637 3.960 -0.001 0.000 0.304 301 G HA3 0.678 4.637 3.960 -0.001 0.000 0.304 301 G C -1.832 173.033 174.900 -0.057 0.000 1.303 301 G CA 0.607 45.675 45.100 -0.052 0.000 0.825 301 G HN 0.817 nan 8.290 nan 0.000 0.484 302 E N -0.562 119.613 120.200 -0.041 0.000 2.335 302 E HA 0.653 5.002 4.350 -0.001 0.000 0.280 302 E C -0.643 175.938 176.600 -0.032 0.000 0.918 302 E CA -0.795 55.584 56.400 -0.035 0.000 0.765 302 E CB 1.264 30.947 29.700 -0.028 0.000 1.218 302 E HN 0.842 nan 8.360 nan 0.000 0.425 303 L N 1.079 122.281 121.223 -0.034 0.000 2.464 303 L HA 0.270 4.610 4.340 -0.001 0.000 0.264 303 L C 1.640 178.493 176.870 -0.028 0.000 1.199 303 L CA -0.350 54.467 54.840 -0.039 0.000 0.818 303 L CB 1.138 43.168 42.059 -0.049 0.000 1.102 303 L HN 0.738 nan 8.230 nan 0.000 0.473 304 S N -0.405 115.277 115.700 -0.030 0.000 2.453 304 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 304 S C 0.344 174.932 174.600 -0.021 0.000 1.005 304 S CA 0.643 58.829 58.200 -0.023 0.000 0.949 304 S CB -0.089 63.097 63.200 -0.023 0.000 0.774 304 S HN 0.640 nan 8.310 nan 0.000 0.510 305 Q N -0.550 119.236 119.800 -0.023 0.000 2.391 305 Q HA 0.496 4.835 4.340 -0.001 0.000 0.279 305 Q C -0.683 175.314 176.000 -0.005 0.000 1.028 305 Q CA -0.651 55.141 55.803 -0.019 0.000 0.836 305 Q CB 1.425 30.142 28.738 -0.034 0.000 1.414 305 Q HN 0.267 nan 8.270 nan 0.000 0.397 306 G N 2.252 111.064 108.800 0.020 0.000 2.432 306 G HA2 0.343 4.302 3.960 -0.001 0.000 0.239 306 G HA3 0.343 4.302 3.960 -0.001 0.000 0.239 306 G C -0.815 174.148 174.900 0.104 0.000 1.291 306 G CA -0.010 45.144 45.100 0.090 0.000 0.863 306 G HN 0.555 nan 8.290 nan 0.000 0.560 307 R N 0.760 121.380 120.500 0.201 0.000 2.604 307 R HA 0.612 4.951 4.340 -0.001 0.000 0.270 307 R C -1.138 175.410 176.300 0.414 0.000 1.052 307 R CA -0.493 55.765 56.100 0.263 0.000 0.902 307 R CB 1.767 32.149 30.300 0.138 0.000 1.233 307 R HN 0.919 nan 8.270 nan 0.000 0.455 308 A N 1.753 124.810 122.820 0.394 0.000 2.609 308 A HA 0.540 4.859 4.320 -0.001 0.000 0.291 308 A C -1.534 176.057 177.584 0.012 0.000 1.096 308 A CA -0.536 51.507 52.037 0.010 0.000 0.684 308 A CB 0.645 19.544 19.000 -0.168 0.000 1.282 308 A HN 0.839 nan 8.150 nan 0.000 0.412 309 Y N -1.625 118.537 120.300 -0.230 0.000 3.125 309 Y HA -0.120 4.429 4.550 -0.001 0.000 0.200 309 Y C 1.022 176.854 175.900 -0.112 0.000 1.373 309 Y CA 1.161 59.160 58.100 -0.169 0.000 1.180 309 Y CB -1.485 36.933 38.460 -0.070 0.000 1.381 309 Y HN 1.386 nan 8.280 nan 0.000 0.501 310 G N -1.199 107.617 108.800 0.026 0.000 3.217 310 G HA2 0.739 4.698 3.960 -0.001 0.000 0.213 310 G HA3 0.739 4.698 3.960 -0.001 0.000 0.213 310 G C -0.938 174.062 174.900 0.165 0.000 1.294 310 G CA -0.433 44.770 45.100 0.171 0.000 0.987 310 G HN 0.122 nan 8.290 nan 0.000 0.584 311 V N 0.604 120.694 119.914 0.293 0.000 2.459 311 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 311 V C -0.207 176.109 176.094 0.370 0.000 1.029 311 V CA -0.513 61.954 62.300 0.279 0.000 0.874 311 V CB 1.428 33.434 31.823 0.306 0.000 0.985 311 V HN 0.579 nan 8.190 nan 0.000 0.438 312 S N 5.900 121.804 115.700 0.340 0.000 2.451 312 S HA 0.817 5.286 4.470 -0.001 0.000 0.301 312 S C -0.630 174.128 174.600 0.263 0.000 1.116 312 S CA -0.470 57.932 58.200 0.337 0.000 1.093 312 S CB 0.975 64.382 63.200 0.346 0.000 1.017 312 S HN 0.505 nan 8.310 nan 0.000 0.482 313 L N 3.952 125.319 121.223 0.239 0.000 2.434 313 L HA 0.550 4.889 4.340 -0.001 0.000 0.260 313 L C -2.536 174.477 176.870 0.239 0.000 0.983 313 L CA -2.411 52.566 54.840 0.228 0.000 0.820 313 L CB 2.765 44.942 42.059 0.196 0.000 1.361 313 L HN 0.384 nan 8.230 nan 0.000 0.410 314 P HA 0.113 nan 4.420 nan 0.000 0.282 314 P C -1.561 175.941 177.300 0.336 0.000 1.262 314 P CA -0.099 63.149 63.100 0.248 0.000 0.773 314 P CB 0.738 32.565 31.700 0.212 0.000 0.879 315 W N 4.730 126.075 121.300 0.075 0.000 3.132 315 W HA 0.258 4.918 4.660 -0.001 0.000 0.337 315 W C -0.636 175.906 176.519 0.038 0.000 1.082 315 W CA -0.374 57.003 57.345 0.053 0.000 1.242 315 W CB 0.468 29.957 29.460 0.047 0.000 1.354 315 W HN 0.389 nan 8.180 nan 0.000 0.461 316 N N 5.249 123.830 118.700 -0.199 0.000 2.705 316 N HA -0.300 4.439 4.740 -0.001 0.000 0.255 316 N C 0.307 175.725 175.510 -0.154 0.000 1.008 316 N CA 1.726 54.592 53.050 -0.308 0.000 0.742 316 N CB -1.206 36.877 38.487 -0.673 0.000 0.906 316 N HN 0.699 nan 8.380 nan 0.000 0.541 317 N N -1.731 116.948 118.700 -0.037 0.000 2.708 317 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 317 N C -1.139 174.372 175.510 0.001 0.000 1.097 317 N CA 1.443 54.490 53.050 -0.004 0.000 0.710 317 N CB -0.736 37.737 38.487 -0.023 0.000 1.032 317 N HN 0.559 nan 8.380 nan 0.000 0.551 318 S N -0.778 114.938 115.700 0.027 0.000 2.697 318 S HA 0.678 5.147 4.470 -0.001 0.000 0.289 318 S C -0.967 173.706 174.600 0.122 0.000 1.149 318 S CA -0.795 57.434 58.200 0.049 0.000 0.850 318 S CB 2.210 65.416 63.200 0.011 0.000 1.151 318 S HN 0.226 nan 8.310 nan 0.000 0.491 319 L N 2.616 123.911 121.223 0.120 0.000 2.265 319 L HA 0.653 4.992 4.340 -0.001 0.000 0.289 319 L C -1.216 175.746 176.870 0.154 0.000 1.033 319 L CA -0.593 54.336 54.840 0.148 0.000 0.814 319 L CB 0.706 42.840 42.059 0.126 0.000 1.203 319 L HN 0.565 nan 8.230 nan 0.000 0.423 320 L N 6.818 128.165 121.223 0.207 0.000 2.264 320 L HA 0.560 4.900 4.340 -0.001 0.000 0.289 320 L C -0.794 176.149 176.870 0.122 0.000 1.044 320 L CA 0.183 55.142 54.840 0.198 0.000 0.807 320 L CB 0.722 42.936 42.059 0.257 0.000 1.192 320 L HN 0.582 nan 8.230 nan 0.000 0.425 321 I N 6.634 127.217 120.570 0.022 0.000 2.339 321 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 321 I C -0.544 175.564 176.117 -0.014 0.000 0.994 321 I CA -0.301 60.940 61.300 -0.098 0.000 1.191 321 I CB 1.320 39.030 38.000 -0.484 0.000 1.343 321 I HN 0.516 nan 8.210 nan 0.000 0.458 322 I N 5.887 126.523 120.570 0.109 0.000 2.389 322 I HA 0.564 4.733 4.170 -0.001 0.000 0.288 322 I C 0.812 177.072 176.117 0.238 0.000 0.999 322 I CA -0.309 61.096 61.300 0.176 0.000 1.129 322 I CB 1.438 39.583 38.000 0.241 0.000 1.288 322 I HN 0.827 nan 8.210 nan 0.000 0.444 323 G N 4.442 113.355 108.800 0.189 0.000 2.601 323 G HA2 0.212 4.172 3.960 -0.001 0.000 0.252 323 G HA3 0.212 4.172 3.960 -0.001 0.000 0.252 323 G C 0.048 175.022 174.900 0.125 0.000 1.294 323 G CA -0.174 45.037 45.100 0.185 0.000 0.912 323 G HN 1.611 nan 8.290 nan 0.000 0.574 324 G N -1.736 107.111 108.800 0.077 0.000 2.354 324 G HA2 0.524 4.484 3.960 -0.001 0.000 0.582 324 G HA3 0.524 4.484 3.960 -0.001 0.000 0.582 324 G C -0.719 174.237 174.900 0.093 0.000 1.316 324 G CA 0.774 45.962 45.100 0.147 0.000 0.995 324 G HN 1.471 nan 8.290 nan 0.000 0.573 325 E N -0.660 119.635 120.200 0.158 0.000 2.207 325 E HA 0.741 5.091 4.350 -0.001 0.000 0.270 325 E C 0.430 177.015 176.600 -0.026 0.000 0.927 325 E CA -0.085 56.377 56.400 0.104 0.000 0.799 325 E CB 1.603 31.447 29.700 0.240 0.000 1.172 325 E HN 0.901 nan 8.360 nan 0.000 0.404 326 T N -0.405 113.977 114.554 -0.287 0.000 2.910 326 T HA 0.703 5.052 4.350 -0.001 0.000 0.287 326 T C -0.013 174.061 174.700 -1.044 0.000 1.050 326 T CA -0.722 61.012 62.100 -0.610 0.000 1.011 326 T CB 1.274 69.975 68.868 -0.278 0.000 1.195 326 T HN 0.534 nan 8.240 nan 0.000 0.540 327 A N -0.314 121.910 122.820 -0.993 0.000 2.565 327 A HA 0.497 4.817 4.320 -0.001 0.000 0.237 327 A C 1.666 179.106 177.584 -0.241 0.000 1.053 327 A CA 0.533 52.231 52.037 -0.564 0.000 0.755 327 A CB -1.480 17.421 19.000 -0.165 0.000 0.980 327 A HN 2.415 nan 8.150 nan 0.000 0.506 328 G N 0.918 109.679 108.800 -0.065 0.000 2.199 328 G HA2 0.143 4.102 3.960 -0.001 0.000 0.254 328 G HA3 0.143 4.102 3.960 -0.001 0.000 0.254 328 G C 1.649 176.548 174.900 -0.001 0.000 0.982 328 G CA 0.971 46.065 45.100 -0.010 0.000 0.632 328 G HN 2.847 nan 8.290 nan 0.000 0.529 329 G N -1.485 107.295 108.800 -0.034 0.000 2.176 329 G HA2 0.112 4.071 3.960 -0.001 0.000 0.232 329 G HA3 0.112 4.071 3.960 -0.001 0.000 0.232 329 G C 0.312 175.199 174.900 -0.021 0.000 0.986 329 G CA 1.252 46.360 45.100 0.014 0.000 0.643 329 G HN 1.802 nan 8.290 nan 0.000 0.522 330 K N 0.668 121.030 120.400 -0.062 0.000 2.412 330 K HA 0.717 5.036 4.320 -0.001 0.000 0.284 330 K C 0.917 177.490 176.600 -0.044 0.000 1.046 330 K CA 0.701 56.959 56.287 -0.048 0.000 0.999 330 K CB 0.371 32.837 32.500 -0.057 0.000 0.941 330 K HN 1.700 nan 8.250 nan 0.000 0.474 331 A N 3.437 126.246 122.820 -0.018 0.000 2.386 331 A HA 0.565 4.885 4.320 -0.001 0.000 0.248 331 A C 0.287 177.870 177.584 -0.003 0.000 1.082 331 A CA -0.057 51.977 52.037 -0.006 0.000 0.789 331 A CB 0.396 19.396 19.000 0.000 0.000 1.025 331 A HN 1.312 nan 8.150 nan 0.000 0.490 332 V N -1.407 118.514 119.914 0.013 0.000 3.126 332 V HA 0.823 4.942 4.120 -0.001 0.000 0.314 332 V C 0.516 176.634 176.094 0.039 0.000 1.138 332 V CA 0.186 62.494 62.300 0.014 0.000 1.034 332 V CB 1.383 33.208 31.823 0.003 0.000 1.075 332 V HN 1.237 nan 8.190 nan 0.000 0.442 333 T N -2.375 112.191 114.554 0.020 0.000 3.010 333 T HA 0.192 4.542 4.350 -0.001 0.000 0.257 333 T C 0.334 175.048 174.700 0.023 0.000 1.020 333 T CA 0.495 62.600 62.100 0.008 0.000 0.938 333 T CB -0.356 68.498 68.868 -0.024 0.000 1.049 333 T HN 0.995 nan 8.240 nan 0.000 0.522 334 D N 2.228 122.645 120.400 0.028 0.000 2.348 334 D HA 0.411 5.050 4.640 -0.001 0.000 0.249 334 D C -0.404 175.921 176.300 0.042 0.000 1.110 334 D CA -0.411 53.609 54.000 0.033 0.000 0.967 334 D CB 1.749 42.557 40.800 0.014 0.000 1.139 334 D HN 0.341 nan 8.370 nan 0.000 0.466 335 S N -0.606 115.123 115.700 0.047 0.000 2.600 335 S HA 0.696 5.165 4.470 -0.001 0.000 0.300 335 S C -0.425 174.186 174.600 0.018 0.000 1.087 335 S CA -0.864 57.362 58.200 0.043 0.000 0.965 335 S CB 1.727 64.978 63.200 0.085 0.000 1.089 335 S HN 0.447 nan 8.310 nan 0.000 0.496 336 V N 1.430 121.339 119.914 -0.008 0.000 2.789 336 V HA 0.624 4.743 4.120 -0.001 0.000 0.311 336 V C -1.173 174.932 176.094 0.018 0.000 1.073 336 V CA -0.724 61.564 62.300 -0.020 0.000 0.921 336 V CB 1.714 33.482 31.823 -0.091 0.000 1.009 336 V HN 0.850 nan 8.190 nan 0.000 0.426 337 L N 4.665 125.912 121.223 0.041 0.000 2.341 337 L HA 0.691 5.030 4.340 -0.001 0.000 0.278 337 L C -0.820 176.068 176.870 0.029 0.000 1.005 337 L CA 0.006 54.890 54.840 0.073 0.000 0.818 337 L CB 1.462 43.590 42.059 0.114 0.000 1.259 337 L HN 0.556 nan 8.230 nan 0.000 0.418 338 I N 4.004 124.593 120.570 0.032 0.000 2.389 338 I HA 0.488 4.657 4.170 -0.001 0.000 0.288 338 I C -0.570 175.562 176.117 0.025 0.000 0.999 338 I CA -0.337 60.974 61.300 0.018 0.000 1.129 338 I CB 1.916 39.926 38.000 0.016 0.000 1.288 338 I HN 0.538 nan 8.210 nan 0.000 0.444 339 T N 4.863 119.421 114.554 0.008 0.000 2.893 339 T HA 0.631 4.981 4.350 -0.001 0.000 0.291 339 T C -0.076 174.623 174.700 -0.002 0.000 1.028 339 T CA -0.556 61.543 62.100 -0.001 0.000 0.995 339 T CB 2.569 71.424 68.868 -0.022 0.000 1.051 339 T HN 0.158 nan 8.240 nan 0.000 0.470 343 N N -2.180 116.496 118.700 -0.040 0.000 2.965 343 N HA 0.277 5.017 4.740 -0.001 0.000 0.232 343 N C 0.867 176.356 175.510 -0.035 0.000 0.913 343 N CA 2.660 55.682 53.050 -0.047 0.000 0.981 343 N CB -2.221 nan 38.487 nan 0.000 1.077 343 N HN 2.202 nan 8.380 nan 0.000 0.589 344 K N -0.132 120.252 120.400 -0.027 0.000 2.435 344 K HA 0.905 5.225 4.320 -0.001 0.000 0.251 344 K C -0.239 176.352 176.600 -0.015 0.000 0.954 344 K CA 0.208 56.483 56.287 -0.021 0.000 0.820 344 K CB 1.721 34.207 32.500 -0.022 0.000 1.292 344 K HN 1.123 nan 8.250 nan 0.000 0.436 345 V N 1.205 121.112 119.914 -0.012 0.000 2.539 345 V HA 0.756 4.875 4.120 -0.001 0.000 0.292 345 V C 0.267 176.353 176.094 -0.013 0.000 1.045 345 V CA -0.402 61.894 62.300 -0.007 0.000 0.945 345 V CB 1.760 33.582 31.823 -0.002 0.000 0.993 345 V HN 0.943 nan 8.190 nan 0.000 0.464 346 T N 4.055 118.602 114.554 -0.012 0.000 2.879 346 T HA 0.564 4.914 4.350 -0.001 0.000 0.290 346 T C -1.145 173.548 174.700 -0.013 0.000 0.993 346 T CA -0.360 61.731 62.100 -0.015 0.000 0.975 346 T CB 1.203 70.061 68.868 -0.018 0.000 0.981 346 T HN 0.342 nan 8.240 nan 0.000 0.439 347 V N 6.325 126.230 119.914 -0.015 0.000 2.350 347 V HA 0.462 4.581 4.120 -0.001 0.000 0.276 347 V C 0.276 176.363 176.094 -0.013 0.000 1.028 347 V CA -0.711 61.580 62.300 -0.016 0.000 0.860 347 V CB 1.288 33.096 31.823 -0.024 0.000 0.990 347 V HN 0.869 nan 8.190 nan 0.000 0.453 348 Q N 4.479 124.276 119.800 -0.005 0.000 2.278 348 Q HA 0.451 4.791 4.340 -0.001 0.000 0.257 348 Q C -0.608 175.394 176.000 0.004 0.000 0.928 348 Q CA -0.213 55.591 55.803 0.002 0.000 0.932 348 Q CB 1.206 29.950 28.738 0.011 0.000 1.221 348 Q HN 0.871 nan 8.270 nan 0.000 0.434 349 N N 0.000 118.700 118.700 0.001 0.000 1.763 349 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 349 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 349 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667