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 3n4f_1_C DATA FIRST_RESID 4 DATA SEQUENCE NITGIQSDWK VEKIEFAKLT GERARSAGAN GRIGVHGKSC TVDIARITID DATA SEQUENCE GQTGYGSSIH XTPEWAEDVI GRRLLDLFDD RGRLREAYRL QLEYPVLDWL DATA SEQUENCE GQRQGKPVYD LVSGAHLETG ASLVVPCYDT SLYFDDLHLA DERAAVALXQ DATA SEQUENCE EEAXQGYAKG QRHFKIKVGR GGRHXPLWEG TKRDIAIVRG ISEVAGPAGK DATA SEQUENCE IXIDANNAYN LNLTKEVLAA LSDVNLYWLE EAFHEDEALY EDLKEWLGQR DATA SEQUENCE GQNVLIADGE GLASPHLIEW ATRGRVDVLQ YDIIWPGFTH WXELGEKLDA DATA SEQUENCE HGLRSAPHCY GNAYGIYASG HLSAAVRNFE FVEYDDITIE GXDVSGYRIE DATA SEQUENCE NGEIHVPATP GFGIVFDDEL VTYLINRSGW SEGHHH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.508 175.510 -0.004 0.000 1.280 4 N CA 0.000 53.093 53.050 0.071 0.000 0.885 4 N CB 0.000 38.558 38.487 0.118 0.000 1.341 5 I N 2.000 122.563 120.570 -0.012 0.000 2.379 5 I HA 0.174 4.365 4.170 0.034 0.000 0.290 5 I C 1.201 177.265 176.117 -0.089 0.000 1.063 5 I CA -0.127 61.151 61.300 -0.037 0.000 1.351 5 I CB 0.818 38.810 38.000 -0.014 0.000 1.410 5 I HN 0.401 nan 8.210 nan 0.000 0.505 6 T N 1.349 115.822 114.554 -0.134 0.000 3.379 6 T HA 0.344 4.715 4.350 0.034 0.000 0.274 6 T C 0.909 175.534 174.700 -0.126 0.000 1.555 6 T CA -0.717 61.261 62.100 -0.204 0.000 1.297 6 T CB -0.095 68.549 68.868 -0.374 0.000 1.132 6 T HN 0.797 nan 8.240 nan 0.000 0.722 7 G N 1.995 110.753 108.800 -0.071 0.000 3.263 7 G HA2 0.366 4.347 3.960 0.034 0.000 0.246 7 G HA3 0.366 4.347 3.960 0.034 0.000 0.246 7 G C 0.080 174.920 174.900 -0.101 0.000 0.982 7 G CA -0.480 44.579 45.100 -0.068 0.000 1.897 7 G HN 0.750 nan 8.290 nan 0.000 0.624 8 I N 0.675 121.152 120.570 -0.156 0.000 2.336 8 I HA 0.167 4.358 4.170 0.034 0.000 0.292 8 I C -0.034 175.759 176.117 -0.540 0.000 0.991 8 I CA -0.922 60.224 61.300 -0.257 0.000 1.227 8 I CB 1.542 39.537 38.000 -0.008 0.000 1.366 8 I HN 0.082 nan 8.210 nan 0.000 0.466 9 Q N 3.728 122.803 119.800 -1.208 0.000 2.364 9 Q HA 0.055 4.416 4.340 0.034 0.000 0.267 9 Q C 1.215 176.861 176.000 -0.589 0.000 0.999 9 Q CA 0.059 55.276 55.803 -0.978 0.000 0.886 9 Q CB 1.007 28.929 28.738 -1.360 0.000 1.243 9 Q HN 0.833 nan 8.270 nan 0.000 0.415 10 S N 0.500 116.011 115.700 -0.314 0.000 2.515 10 S HA -0.115 4.375 4.470 0.034 0.000 0.231 10 S C 0.801 175.354 174.600 -0.078 0.000 0.987 10 S CA 0.918 59.029 58.200 -0.147 0.000 0.936 10 S CB 0.046 63.186 63.200 -0.099 0.000 0.766 10 S HN 0.668 nan 8.310 nan 0.000 0.528 11 D N -0.477 119.868 120.400 -0.092 0.000 2.340 11 D HA -0.041 4.620 4.640 0.034 0.000 0.220 11 D C -0.381 176.046 176.300 0.212 0.000 1.039 11 D CA -0.398 53.630 54.000 0.046 0.000 0.866 11 D CB -0.546 40.290 40.800 0.059 0.000 0.913 11 D HN 0.394 nan 8.370 nan 0.000 0.523 12 W N 2.369 123.668 121.300 -0.002 0.000 2.529 12 W HA 0.375 5.056 4.660 0.034 0.000 0.319 12 W C 0.468 176.932 176.519 -0.091 0.000 1.362 12 W CA -1.011 56.316 57.345 -0.030 0.000 1.348 12 W CB -0.129 29.323 29.460 -0.013 0.000 1.403 12 W HN -0.222 nan 8.180 nan 0.000 0.519 13 K N 1.376 121.840 120.400 0.106 0.000 2.267 13 K HA 0.503 4.843 4.320 0.034 0.000 0.246 13 K C -0.682 175.874 176.600 -0.074 0.000 0.954 13 K CA -1.204 55.088 56.287 0.009 0.000 0.824 13 K CB 2.371 34.894 32.500 0.037 0.000 1.167 13 K HN -0.087 nan 8.250 nan 0.000 0.431 14 V N 3.328 123.182 119.914 -0.100 0.000 2.409 14 V HA -0.036 4.104 4.120 0.034 0.000 0.270 14 V C 0.856 176.928 176.094 -0.037 0.000 1.019 14 V CA 0.658 62.889 62.300 -0.115 0.000 1.066 14 V CB 0.042 31.798 31.823 -0.112 0.000 1.021 14 V HN 0.807 nan 8.190 nan 0.000 0.476 15 E N 3.207 123.402 120.200 -0.009 0.000 2.140 15 E HA 0.113 4.484 4.350 0.034 0.000 0.191 15 E C 0.737 177.369 176.600 0.053 0.000 0.973 15 E CA 0.452 56.901 56.400 0.081 0.000 0.829 15 E CB 0.549 30.366 29.700 0.196 0.000 0.781 15 E HN 0.600 nan 8.360 nan 0.000 0.466 16 K N 0.526 120.946 120.400 0.034 0.000 2.557 16 K HA 0.433 4.774 4.320 0.034 0.000 0.261 16 K C -1.900 174.723 176.600 0.039 0.000 0.932 16 K CA -0.419 55.895 56.287 0.044 0.000 0.829 16 K CB 1.605 34.182 32.500 0.129 0.000 1.358 16 K HN -0.114 nan 8.250 nan 0.000 0.430 17 I N 2.883 123.500 120.570 0.078 0.000 2.478 17 I HA 0.307 4.498 4.170 0.034 0.000 0.287 17 I C -0.888 175.266 176.117 0.060 0.000 1.042 17 I CA -0.577 60.780 61.300 0.095 0.000 1.067 17 I CB 2.173 40.307 38.000 0.224 0.000 1.233 17 I HN 0.542 nan 8.210 nan 0.000 0.431 18 E N 5.322 125.462 120.200 -0.100 0.000 2.277 18 E HA 0.585 4.956 4.350 0.034 0.000 0.266 18 E C -1.595 174.735 176.600 -0.449 0.000 0.901 18 E CA -0.788 55.467 56.400 -0.243 0.000 0.782 18 E CB 3.309 32.938 29.700 -0.119 0.000 1.228 18 E HN 0.389 nan 8.360 nan 0.000 0.424 19 F N 1.300 120.693 119.950 -0.928 0.000 2.547 19 F HA 0.715 5.263 4.527 0.035 0.000 0.316 19 F C -1.467 173.980 175.800 -0.589 0.000 1.121 19 F CA -0.421 57.019 58.000 -0.934 0.000 0.911 19 F CB 1.447 39.430 39.000 -1.695 0.000 1.179 19 F HN 0.567 nan 8.300 nan 0.000 0.443 20 A N 5.429 127.603 122.820 -1.077 0.000 2.572 20 A HA 0.579 4.919 4.320 0.034 0.000 0.295 20 A C -1.782 175.299 177.584 -0.838 0.000 1.072 20 A CA -0.965 50.631 52.037 -0.734 0.000 0.691 20 A CB 1.803 20.590 19.000 -0.355 0.000 1.291 20 A HN 0.740 nan 8.150 nan 0.000 0.404 21 K N 1.581 121.699 120.400 -0.471 0.000 2.234 21 K HA 0.581 4.921 4.320 0.034 0.000 0.277 21 K C -1.422 175.085 176.600 -0.156 0.000 1.038 21 K CA -0.486 55.631 56.287 -0.283 0.000 0.888 21 K CB 0.510 32.935 32.500 -0.125 0.000 1.091 21 K HN 0.522 nan 8.250 nan 0.000 0.467 22 L N 2.965 124.117 121.223 -0.118 0.000 2.360 22 L HA 0.448 4.809 4.340 0.034 0.000 0.271 22 L C 0.141 176.988 176.870 -0.038 0.000 1.057 22 L CA -0.057 54.752 54.840 -0.051 0.000 0.803 22 L CB 1.816 43.870 42.059 -0.010 0.000 1.207 22 L HN 0.816 nan 8.230 nan 0.000 0.445 23 T N -1.012 113.528 114.554 -0.025 0.000 2.907 23 T HA 0.968 5.339 4.350 0.034 0.000 0.292 23 T C -0.230 174.453 174.700 -0.029 0.000 1.043 23 T CA -0.362 61.723 62.100 -0.025 0.000 1.003 23 T CB 2.063 70.922 68.868 -0.015 0.000 1.084 23 T HN 0.835 nan 8.240 nan 0.000 0.483 24 G N 0.391 109.170 108.800 -0.036 0.000 2.650 24 G HA2 0.646 4.627 3.960 0.034 0.000 0.310 24 G HA3 0.646 4.627 3.960 0.034 0.000 0.310 24 G C -2.023 172.849 174.900 -0.046 0.000 1.270 24 G CA -0.900 44.174 45.100 -0.043 0.000 0.810 24 G HN 0.808 nan 8.290 nan 0.000 0.493 25 E N -0.340 119.829 120.200 -0.052 0.000 2.331 25 E HA 0.362 4.732 4.350 0.034 0.000 0.275 25 E C -0.594 175.967 176.600 -0.065 0.000 0.895 25 E CA -0.801 55.568 56.400 -0.052 0.000 0.753 25 E CB 2.806 32.485 29.700 -0.036 0.000 1.216 25 E HN 0.707 nan 8.360 nan 0.000 0.434 26 R N 0.492 120.947 120.500 -0.075 0.000 2.543 26 R HA 0.599 4.960 4.340 0.034 0.000 0.268 26 R C 0.745 177.020 176.300 -0.041 0.000 1.067 26 R CA -0.110 55.942 56.100 -0.080 0.000 1.142 26 R CB 0.511 30.744 30.300 -0.111 0.000 1.110 26 R HN 0.528 nan 8.270 nan 0.000 0.549 27 A N 1.090 123.895 122.820 -0.024 0.000 1.972 27 A HA -0.115 4.226 4.320 0.034 0.000 0.219 27 A C 0.975 178.566 177.584 0.012 0.000 1.169 27 A CA 1.097 53.137 52.037 0.004 0.000 0.635 27 A CB -0.268 18.749 19.000 0.029 0.000 0.810 27 A HN 0.719 nan 8.150 nan 0.000 0.446 28 R N -0.504 120.003 120.500 0.013 0.000 2.564 28 R HA 0.403 4.764 4.340 0.034 0.000 0.284 28 R C -0.760 175.544 176.300 0.008 0.000 1.031 28 R CA -0.250 55.863 56.100 0.021 0.000 0.904 28 R CB 1.487 31.816 30.300 0.048 0.000 1.199 28 R HN 0.189 nan 8.270 nan 0.000 0.443 29 S N 2.123 117.824 115.700 0.002 0.000 2.552 29 S HA 0.268 4.759 4.470 0.034 0.000 0.289 29 S C -0.304 174.293 174.600 -0.006 0.000 1.304 29 S CA -0.002 58.193 58.200 -0.008 0.000 1.063 29 S CB 0.415 63.611 63.200 -0.007 0.000 0.848 29 S HN 0.588 nan 8.310 nan 0.000 0.499 30 A N 4.360 127.152 122.820 -0.046 0.000 2.292 30 A HA 0.711 5.051 4.320 0.034 0.000 0.319 30 A C 0.758 178.311 177.584 -0.052 0.000 1.206 30 A CA -0.201 51.756 52.037 -0.134 0.000 0.835 30 A CB 0.738 19.481 19.000 -0.429 0.000 1.164 30 A HN 1.013 nan 8.150 nan 0.000 0.505 31 G N 0.514 109.348 108.800 0.058 0.000 2.531 31 G HA2 0.571 4.552 3.960 0.034 0.000 0.253 31 G HA3 0.571 4.552 3.960 0.034 0.000 0.253 31 G C 0.626 175.655 174.900 0.214 0.000 1.439 31 G CA 0.035 45.215 45.100 0.134 0.000 1.056 31 G HN 1.398 nan 8.290 nan 0.000 0.555 32 A N -0.368 122.534 122.820 0.136 0.000 2.346 32 A HA 0.505 4.845 4.320 0.034 0.000 0.255 32 A C 0.515 177.983 177.584 -0.193 0.000 1.113 32 A CA 0.464 52.510 52.037 0.016 0.000 0.798 32 A CB 0.007 18.796 19.000 -0.353 0.000 1.073 32 A HN 1.045 nan 8.150 nan 0.000 0.502 33 N N -1.950 116.554 118.700 -0.327 0.000 3.167 33 N HA 0.470 5.231 4.740 0.034 0.000 0.323 33 N C 0.948 176.073 175.510 -0.642 0.000 1.478 33 N CA -0.043 52.429 53.050 -0.965 0.000 0.753 33 N CB 0.093 38.318 38.487 -0.438 0.000 1.721 33 N HN 0.530 nan 8.380 nan 0.000 0.618 34 G N -0.732 107.825 108.800 -0.405 0.000 2.485 34 G HA2 -0.297 3.684 3.960 0.034 0.000 0.221 34 G HA3 -0.297 3.684 3.960 0.034 0.000 0.221 34 G C 1.178 176.143 174.900 0.109 0.000 1.115 34 G CA 1.441 46.611 45.100 0.117 0.000 0.751 34 G HN 0.804 nan 8.290 nan 0.000 0.567 35 R N -0.615 119.922 120.500 0.062 0.000 2.316 35 R HA 0.442 4.803 4.340 0.034 0.000 0.201 35 R C 1.101 177.447 176.300 0.076 0.000 0.888 35 R CA 0.191 56.313 56.100 0.037 0.000 1.041 35 R CB -0.140 30.171 30.300 0.019 0.000 1.115 35 R HN 0.478 nan 8.270 nan 0.000 0.559 36 I N -2.822 117.852 120.570 0.173 0.000 3.343 36 I HA 0.745 4.935 4.170 0.034 0.000 0.315 36 I C -0.055 176.188 176.117 0.209 0.000 1.153 36 I CA -1.561 59.830 61.300 0.152 0.000 0.952 36 I CB 1.761 39.773 38.000 0.021 0.000 1.287 36 I HN -0.043 nan 8.210 nan 0.000 0.472 37 G N 1.011 109.858 108.800 0.078 0.000 2.494 37 G HA2 0.452 4.432 3.960 0.034 0.000 0.270 37 G HA3 0.452 4.432 3.960 0.034 0.000 0.270 37 G C -0.313 174.543 174.900 -0.074 0.000 1.423 37 G CA -0.745 44.368 45.100 0.023 0.000 1.055 37 G HN 0.527 nan 8.290 nan 0.000 0.536 38 V N 0.549 120.439 119.914 -0.041 0.000 2.584 38 V HA -0.013 4.128 4.120 0.034 0.000 0.303 38 V C 1.142 177.200 176.094 -0.059 0.000 1.035 38 V CA 0.658 62.958 62.300 0.001 0.000 1.172 38 V CB 0.473 32.299 31.823 0.004 0.000 0.896 38 V HN 0.748 nan 8.190 nan 0.000 0.486 39 H N 2.793 121.825 119.070 -0.065 0.000 2.465 39 H HA 0.362 4.939 4.556 0.035 0.000 0.289 39 H C 1.314 176.608 175.328 -0.057 0.000 1.022 39 H CA 0.994 57.005 56.048 -0.061 0.000 1.340 39 H CB 0.048 29.729 29.762 -0.135 0.000 1.437 39 H HN 1.052 nan 8.280 nan 0.000 0.539 40 G N -0.054 108.772 108.800 0.044 0.000 2.587 40 G HA2 -0.287 3.693 3.960 0.034 0.000 0.212 40 G HA3 -0.287 3.693 3.960 0.034 0.000 0.212 40 G C 0.482 175.374 174.900 -0.013 0.000 1.327 40 G CA 0.123 45.226 45.100 0.005 0.000 0.898 40 G HN 0.344 nan 8.290 nan 0.000 0.551 41 K N -0.547 119.841 120.400 -0.020 0.000 2.399 41 K HA 0.420 4.761 4.320 0.034 0.000 0.196 41 K C 1.369 177.944 176.600 -0.042 0.000 1.117 41 K CA 0.860 57.128 56.287 -0.032 0.000 0.965 41 K CB 0.266 32.752 32.500 -0.023 0.000 0.983 41 K HN 0.656 nan 8.250 nan 0.000 0.531 42 S N 0.532 116.212 115.700 -0.033 0.000 2.528 42 S HA 0.241 4.731 4.470 0.034 0.000 0.277 42 S C -0.520 174.051 174.600 -0.048 0.000 1.297 42 S CA -0.652 57.527 58.200 -0.035 0.000 1.052 42 S CB 0.189 63.375 63.200 -0.023 0.000 0.917 42 S HN 0.299 nan 8.310 nan 0.000 0.492 43 C N 3.638 122.903 119.300 -0.058 0.000 2.634 43 C HA 0.878 5.359 4.460 0.034 0.000 0.313 43 C C 0.271 175.229 174.990 -0.053 0.000 1.198 43 C CA -0.786 58.188 59.018 -0.074 0.000 1.605 43 C CB 1.154 28.829 27.740 -0.108 0.000 2.196 43 C HN 0.975 nan 8.230 nan 0.000 0.486 44 T N -0.780 113.746 114.554 -0.046 0.000 2.906 44 T HA 0.834 5.205 4.350 0.034 0.000 0.295 44 T C -1.250 173.431 174.700 -0.033 0.000 1.075 44 T CA -0.581 61.498 62.100 -0.034 0.000 1.005 44 T CB 1.464 70.320 68.868 -0.020 0.000 1.136 44 T HN 0.470 nan 8.240 nan 0.000 0.498 45 V N 1.818 121.710 119.914 -0.037 0.000 2.524 45 V HA 0.356 4.497 4.120 0.034 0.000 0.297 45 V C -1.163 174.873 176.094 -0.096 0.000 1.035 45 V CA -0.952 61.325 62.300 -0.039 0.000 0.867 45 V CB 1.779 33.601 31.823 -0.001 0.000 1.004 45 V HN 0.969 nan 8.190 nan 0.000 0.426 46 D N 5.136 125.478 120.400 -0.096 0.000 2.339 46 D HA 0.378 5.039 4.640 0.034 0.000 0.256 46 D C -0.253 175.883 176.300 -0.274 0.000 1.214 46 D CA 0.173 54.054 54.000 -0.197 0.000 0.877 46 D CB 1.040 41.884 40.800 0.074 0.000 1.111 46 D HN 0.161 nan 8.370 nan 0.000 0.478 47 I N 1.612 121.898 120.570 -0.473 0.000 2.474 47 I HA 0.490 4.681 4.170 0.034 0.000 0.294 47 I C 0.184 176.051 176.117 -0.417 0.000 1.005 47 I CA -0.998 60.064 61.300 -0.397 0.000 1.113 47 I CB 1.489 39.301 38.000 -0.313 0.000 1.289 47 I HN 0.244 nan 8.210 nan 0.000 0.436 48 A N 6.535 129.207 122.820 -0.247 0.000 2.324 48 A HA 0.745 5.085 4.320 0.034 0.000 0.330 48 A C -0.173 177.250 177.584 -0.268 0.000 1.165 48 A CA -0.711 51.213 52.037 -0.189 0.000 0.813 48 A CB 1.114 20.095 19.000 -0.033 0.000 1.197 48 A HN 0.755 nan 8.150 nan 0.000 0.484 49 R N 2.519 122.826 120.500 -0.323 0.000 2.310 49 R HA 0.632 4.993 4.340 0.034 0.000 0.324 49 R C -1.477 174.645 176.300 -0.297 0.000 0.955 49 R CA -0.370 55.423 56.100 -0.512 0.000 0.830 49 R CB 0.747 30.637 30.300 -0.682 0.000 1.154 49 R HN 0.753 nan 8.270 nan 0.000 0.458 50 I N 3.318 123.743 120.570 -0.241 0.000 2.412 50 I HA 0.358 4.549 4.170 0.034 0.000 0.296 50 I C -0.904 175.122 176.117 -0.152 0.000 0.987 50 I CA -0.382 60.836 61.300 -0.137 0.000 1.180 50 I CB 2.100 40.050 38.000 -0.084 0.000 1.340 50 I HN 0.645 nan 8.210 nan 0.000 0.455 51 T N 8.064 122.539 114.554 -0.131 0.000 2.770 51 T HA 0.601 4.972 4.350 0.034 0.000 0.283 51 T C -0.430 174.177 174.700 -0.154 0.000 0.988 51 T CA -0.252 61.779 62.100 -0.116 0.000 0.957 51 T CB 0.826 69.646 68.868 -0.080 0.000 0.930 51 T HN 0.316 nan 8.240 nan 0.000 0.443 52 I N 2.289 122.720 120.570 -0.232 0.000 2.499 52 I HA 0.291 4.482 4.170 0.034 0.000 0.288 52 I C -0.082 175.957 176.117 -0.130 0.000 1.048 52 I CA -0.676 60.373 61.300 -0.419 0.000 1.062 52 I CB 1.952 39.204 38.000 -1.247 0.000 1.238 52 I HN 0.601 nan 8.210 nan 0.000 0.426 53 D N 5.268 125.599 120.400 -0.114 0.000 2.686 53 D HA -0.197 4.463 4.640 0.034 0.000 0.235 53 D C 1.111 177.374 176.300 -0.062 0.000 1.160 53 D CA 1.636 55.576 54.000 -0.101 0.000 0.645 53 D CB -0.680 39.910 40.800 -0.350 0.000 1.039 53 D HN 1.146 nan 8.370 nan 0.000 0.423 54 G N -0.280 108.490 108.800 -0.051 0.000 2.168 54 G HA2 -0.355 3.626 3.960 0.034 0.000 0.257 54 G HA3 -0.355 3.626 3.960 0.034 0.000 0.257 54 G C 0.104 174.994 174.900 -0.018 0.000 0.997 54 G CA 0.833 45.900 45.100 -0.055 0.000 0.708 54 G HN 0.803 nan 8.290 nan 0.000 0.520 55 Q N 0.090 119.938 119.800 0.079 0.000 2.375 55 Q HA 0.675 5.035 4.340 0.034 0.000 0.271 55 Q C 0.182 176.289 176.000 0.179 0.000 1.074 55 Q CA -0.151 55.690 55.803 0.064 0.000 0.808 55 Q CB 1.669 30.349 28.738 -0.098 0.000 1.327 55 Q HN 0.517 nan 8.270 nan 0.000 0.441 56 T N -0.260 114.295 114.554 0.001 0.000 2.902 56 T HA 0.859 5.229 4.350 0.034 0.000 0.283 56 T C 0.059 174.801 174.700 0.070 0.000 1.009 56 T CA -0.440 61.636 62.100 -0.039 0.000 1.051 56 T CB 1.506 70.189 68.868 -0.307 0.000 0.999 56 T HN 0.631 nan 8.240 nan 0.000 0.474 57 G N 0.944 109.805 108.800 0.101 0.000 2.524 57 G HA2 0.627 4.608 3.960 0.034 0.000 0.310 57 G HA3 0.627 4.608 3.960 0.034 0.000 0.310 57 G C -1.905 172.945 174.900 -0.083 0.000 1.279 57 G CA -0.875 44.300 45.100 0.125 0.000 0.974 57 G HN 0.694 nan 8.290 nan 0.000 0.484 58 Y N -0.273 120.007 120.300 -0.034 0.000 2.468 58 Y HA 0.756 5.327 4.550 0.035 0.000 0.342 58 Y C 0.746 176.538 175.900 -0.180 0.000 1.021 58 Y CA 0.100 58.024 58.100 -0.294 0.000 1.079 58 Y CB 2.977 40.957 38.460 -0.801 0.000 1.226 58 Y HN 0.963 nan 8.280 nan 0.000 0.460 59 G N -0.005 108.683 108.800 -0.186 0.000 2.356 59 G HA2 0.298 4.279 3.960 0.034 0.000 0.294 59 G HA3 0.298 4.279 3.960 0.034 0.000 0.294 59 G C -1.403 173.118 174.900 -0.632 0.000 1.423 59 G CA -0.961 43.895 45.100 -0.408 0.000 0.806 59 G HN 0.580 nan 8.290 nan 0.000 0.527 60 S N -0.831 114.152 115.700 -1.195 0.000 2.561 60 S HA 0.439 4.930 4.470 0.034 0.000 0.294 60 S C 0.397 174.916 174.600 -0.136 0.000 1.294 60 S CA 1.093 58.917 58.200 -0.628 0.000 1.055 60 S CB 0.606 63.440 63.200 -0.610 0.000 0.819 60 S HN 1.878 nan 8.310 nan 0.000 0.503 61 S N 4.072 119.755 115.700 -0.030 0.000 2.614 61 S HA 0.621 5.111 4.470 0.034 0.000 0.275 61 S C -0.716 173.970 174.600 0.143 0.000 1.161 61 S CA -0.874 57.381 58.200 0.090 0.000 0.969 61 S CB 0.337 63.626 63.200 0.147 0.000 1.059 61 S HN 0.871 nan 8.310 nan 0.000 0.482 62 I N 0.931 121.537 120.570 0.061 0.000 3.002 62 I HA 0.709 4.900 4.170 0.034 0.000 0.310 62 I C -0.175 175.944 176.117 0.003 0.000 1.087 62 I CA -0.943 60.382 61.300 0.042 0.000 1.017 62 I CB 1.593 39.568 38.000 -0.043 0.000 1.226 62 I HN 0.968 nan 8.210 nan 0.000 0.443 66 P HA -0.010 nan 4.420 nan 0.000 0.216 66 P C 1.181 178.175 177.300 -0.511 0.000 1.150 66 P CA 1.234 63.505 63.100 -1.381 0.000 0.837 66 P CB 0.048 31.053 31.700 -1.159 0.000 0.786 67 E N -1.716 118.293 120.200 -0.318 0.000 2.110 67 E HA -0.185 4.186 4.350 0.034 0.000 0.193 67 E C 1.759 178.337 176.600 -0.038 0.000 0.988 67 E CA 1.035 57.349 56.400 -0.143 0.000 0.804 67 E CB -0.958 28.676 29.700 -0.109 0.000 0.745 67 E HN 0.378 nan 8.360 nan 0.000 0.458 68 W N 0.903 122.095 121.300 -0.179 0.000 2.379 68 W HA -0.109 4.572 4.660 0.034 0.000 0.307 68 W C 2.290 178.786 176.519 -0.039 0.000 1.200 68 W CA 1.854 59.147 57.345 -0.088 0.000 1.297 68 W CB -0.218 29.203 29.460 -0.065 0.000 1.140 68 W HN 0.066 nan 8.180 nan 0.000 0.507 69 A N 0.152 123.207 122.820 0.392 0.000 1.902 69 A HA -0.276 4.065 4.320 0.034 0.000 0.217 69 A C 1.907 179.532 177.584 0.068 0.000 1.181 69 A CA 1.952 54.196 52.037 0.343 0.000 0.623 69 A CB -1.163 18.118 19.000 0.468 0.000 0.818 69 A HN 0.513 nan 8.150 nan 0.000 0.443 70 E N -0.235 119.957 120.200 -0.013 0.000 2.130 70 E HA -0.265 4.105 4.350 0.034 0.000 0.196 70 E C 0.881 177.434 176.600 -0.078 0.000 0.998 70 E CA 1.487 57.858 56.400 -0.049 0.000 0.806 70 E CB -0.153 29.504 29.700 -0.073 0.000 0.738 70 E HN 0.528 nan 8.360 nan 0.000 0.459 71 D N -0.701 119.618 120.400 -0.135 0.000 2.348 71 D HA -0.071 4.590 4.640 0.034 0.000 0.216 71 D C 1.409 177.598 176.300 -0.184 0.000 0.970 71 D CA 0.387 54.283 54.000 -0.174 0.000 0.889 71 D CB 0.463 41.111 40.800 -0.253 0.000 0.912 71 D HN 0.102 nan 8.370 nan 0.000 0.524 72 V N 0.467 120.274 119.914 -0.179 0.000 3.431 72 V HA 0.036 4.176 4.120 0.034 0.000 0.253 72 V C 0.810 176.852 176.094 -0.086 0.000 1.184 72 V CA -0.111 62.096 62.300 -0.154 0.000 1.104 72 V CB 0.437 32.154 31.823 -0.177 0.000 0.799 72 V HN 0.069 nan 8.190 nan 0.000 0.462 73 I N 2.062 122.600 120.570 -0.053 0.000 2.752 73 I HA 0.254 4.445 4.170 0.034 0.000 0.289 73 I C 1.585 177.684 176.117 -0.030 0.000 1.197 73 I CA 1.626 62.907 61.300 -0.032 0.000 1.432 73 I CB -0.485 37.498 38.000 -0.028 0.000 1.359 73 I HN 0.439 nan 8.210 nan 0.000 0.571 74 G N 6.146 114.935 108.800 -0.018 0.000 2.217 74 G HA2 -0.265 3.716 3.960 0.034 0.000 0.246 74 G HA3 -0.265 3.716 3.960 0.034 0.000 0.246 74 G C 0.690 175.578 174.900 -0.020 0.000 0.990 74 G CA -0.300 44.797 45.100 -0.006 0.000 0.627 74 G HN 0.554 nan 8.290 nan 0.000 0.522 75 R N 0.791 121.262 120.500 -0.049 0.000 2.543 75 R HA 0.439 4.800 4.340 0.034 0.000 0.277 75 R C 0.700 176.965 176.300 -0.058 0.000 1.074 75 R CA -0.310 55.752 56.100 -0.063 0.000 1.076 75 R CB 0.391 30.626 30.300 -0.107 0.000 0.993 75 R HN 0.311 nan 8.270 nan 0.000 0.459 76 R N 2.173 122.651 120.500 -0.037 0.000 2.438 76 R HA -0.030 4.330 4.340 0.034 0.000 0.287 76 R C 1.271 177.555 176.300 -0.028 0.000 1.077 76 R CA -0.420 55.672 56.100 -0.013 0.000 1.034 76 R CB 0.463 30.766 30.300 0.004 0.000 0.993 76 R HN 0.452 nan 8.270 nan 0.000 0.459 77 L N 4.360 125.579 121.223 -0.007 0.000 2.043 77 L HA -0.205 4.156 4.340 0.034 0.000 0.212 77 L C 1.717 178.681 176.870 0.156 0.000 1.075 77 L CA 1.743 56.594 54.840 0.018 0.000 0.752 77 L CB -0.431 41.639 42.059 0.017 0.000 0.891 77 L HN 0.734 nan 8.230 nan 0.000 0.432 78 L N -0.579 120.721 121.223 0.127 0.000 2.081 78 L HA -0.265 4.095 4.340 0.034 0.000 0.212 78 L C 1.879 178.851 176.870 0.170 0.000 1.080 78 L CA 1.478 56.405 54.840 0.146 0.000 0.754 78 L CB -0.695 41.386 42.059 0.036 0.000 0.893 78 L HN 0.349 nan 8.230 nan 0.000 0.433 79 D N -0.455 119.987 120.400 0.071 0.000 2.347 79 D HA -0.057 4.604 4.640 0.034 0.000 0.215 79 D C 2.187 178.487 176.300 -0.001 0.000 0.976 79 D CA 0.648 54.673 54.000 0.043 0.000 0.884 79 D CB 0.115 40.920 40.800 0.008 0.000 0.915 79 D HN 0.350 nan 8.370 nan 0.000 0.526 80 L N -0.632 120.524 121.223 -0.111 0.000 2.395 80 L HA 0.030 4.390 4.340 0.034 0.000 0.218 80 L C 0.377 177.065 176.870 -0.303 0.000 1.130 80 L CA 0.460 55.044 54.840 -0.426 0.000 0.826 80 L CB -0.136 41.508 42.059 -0.692 0.000 0.941 80 L HN -0.109 nan 8.230 nan 0.000 0.451 81 F N 0.128 120.093 119.950 0.025 0.000 2.458 81 F HA 0.224 4.771 4.527 0.034 0.000 0.330 81 F C 0.605 176.448 175.800 0.071 0.000 1.082 81 F CA -1.616 56.425 58.000 0.067 0.000 0.995 81 F CB 0.886 39.918 39.000 0.053 0.000 1.170 81 F HN -0.053 nan 8.300 nan 0.000 0.478 82 D N -0.605 119.949 120.400 0.257 0.000 2.433 82 D HA 0.070 4.730 4.640 0.034 0.000 0.255 82 D C 0.557 176.946 176.300 0.149 0.000 1.226 82 D CA -0.489 53.611 54.000 0.166 0.000 1.015 82 D CB 0.287 41.162 40.800 0.125 0.000 1.091 82 D HN 0.561 nan 8.370 nan 0.000 0.527 83 D N -1.198 119.260 120.400 0.096 0.000 2.351 83 D HA -0.178 4.483 4.640 0.034 0.000 0.216 83 D C 1.366 177.703 176.300 0.062 0.000 0.968 83 D CA 0.880 54.921 54.000 0.068 0.000 0.899 83 D CB -0.191 40.637 40.800 0.047 0.000 0.907 83 D HN 0.338 nan 8.370 nan 0.000 0.514 84 R N -0.889 119.659 120.500 0.080 0.000 2.290 84 R HA 0.273 4.634 4.340 0.034 0.000 0.197 84 R C 1.040 177.390 176.300 0.084 0.000 0.913 84 R CA 0.556 56.698 56.100 0.070 0.000 1.040 84 R CB 0.553 30.892 30.300 0.065 0.000 0.992 84 R HN 0.334 nan 8.270 nan 0.000 0.500 85 G N 1.609 110.483 108.800 0.124 0.000 2.138 85 G HA2 -0.240 3.740 3.960 0.034 0.000 0.193 85 G HA3 -0.240 3.740 3.960 0.034 0.000 0.193 85 G C -0.226 174.855 174.900 0.302 0.000 0.998 85 G CA -0.478 44.696 45.100 0.124 0.000 0.668 85 G HN 0.194 nan 8.290 nan 0.000 0.516 86 R N -0.288 120.408 120.500 0.327 0.000 2.294 86 R HA 0.579 4.940 4.340 0.034 0.000 0.319 86 R C 0.287 176.773 176.300 0.310 0.000 0.984 86 R CA -0.959 55.328 56.100 0.311 0.000 0.861 86 R CB 1.590 31.994 30.300 0.174 0.000 1.104 86 R HN 0.184 nan 8.270 nan 0.000 0.451 87 L N 3.441 124.774 121.223 0.183 0.000 2.578 87 L HA -0.023 4.338 4.340 0.034 0.000 0.279 87 L C 0.258 177.135 176.870 0.012 0.000 1.227 87 L CA 0.809 55.523 54.840 -0.209 0.000 0.900 87 L CB 0.126 42.055 42.059 -0.216 0.000 1.144 87 L HN 0.475 nan 8.230 nan 0.000 0.496 88 R N 4.156 124.694 120.500 0.062 0.000 2.679 88 R HA 0.003 4.364 4.340 0.034 0.000 0.268 88 R C 1.404 177.774 176.300 0.115 0.000 1.044 88 R CA 0.212 56.398 56.100 0.143 0.000 1.105 88 R CB 0.366 30.804 30.300 0.230 0.000 0.989 88 R HN 0.744 nan 8.270 nan 0.000 0.447 89 E N 2.353 122.585 120.200 0.054 0.000 2.085 89 E HA -0.264 4.106 4.350 0.034 0.000 0.194 89 E C 1.579 178.185 176.600 0.011 0.000 0.994 89 E CA 1.771 58.195 56.400 0.040 0.000 0.801 89 E CB -0.398 29.319 29.700 0.028 0.000 0.743 89 E HN 0.706 nan 8.360 nan 0.000 0.453 90 A N 0.491 123.246 122.820 -0.109 0.000 2.076 90 A HA -0.145 4.195 4.320 0.034 0.000 0.220 90 A C 1.296 178.808 177.584 -0.119 0.000 1.160 90 A CA 1.202 53.114 52.037 -0.208 0.000 0.653 90 A CB -0.633 18.079 19.000 -0.479 0.000 0.801 90 A HN 0.359 nan 8.150 nan 0.000 0.455 91 Y N -1.574 118.859 120.300 0.221 0.000 2.444 91 Y HA 0.232 4.802 4.550 0.034 0.000 0.249 91 Y C 2.208 178.196 175.900 0.147 0.000 1.134 91 Y CA -0.295 57.979 58.100 0.290 0.000 1.261 91 Y CB -0.006 38.542 38.460 0.147 0.000 1.143 91 Y HN 0.162 nan 8.280 nan 0.000 0.523 92 R N 0.425 121.041 120.500 0.193 0.000 2.070 92 R HA -0.123 4.237 4.340 0.034 0.000 0.232 92 R C 1.833 178.183 176.300 0.083 0.000 1.138 92 R CA 1.829 58.000 56.100 0.119 0.000 0.936 92 R CB -0.653 29.708 30.300 0.101 0.000 0.839 92 R HN 0.302 nan 8.270 nan 0.000 0.429 93 L N 0.492 121.748 121.223 0.056 0.000 2.131 93 L HA -0.196 4.165 4.340 0.034 0.000 0.210 93 L C 2.256 179.120 176.870 -0.011 0.000 1.092 93 L CA 1.209 56.063 54.840 0.023 0.000 0.759 93 L CB -0.257 41.770 42.059 -0.053 0.000 0.903 93 L HN 0.181 nan 8.230 nan 0.000 0.435 94 Q N -0.671 119.079 119.800 -0.083 0.000 2.163 94 Q HA 0.064 4.425 4.340 0.034 0.000 0.198 94 Q C 1.763 177.776 176.000 0.022 0.000 0.954 94 Q CA 1.051 56.742 55.803 -0.187 0.000 0.851 94 Q CB 0.273 28.548 28.738 -0.771 0.000 0.928 94 Q HN 0.419 nan 8.270 nan 0.000 0.459 95 L N -0.403 120.893 121.223 0.121 0.000 3.174 95 L HA 0.169 4.529 4.340 0.034 0.000 0.283 95 L C 1.759 178.695 176.870 0.110 0.000 1.187 95 L CA 0.102 55.034 54.840 0.154 0.000 1.018 95 L CB 0.130 42.330 42.059 0.236 0.000 1.433 95 L HN 0.257 nan 8.230 nan 0.000 0.593 96 E N 0.790 121.032 120.200 0.069 0.000 2.097 96 E HA -0.277 4.094 4.350 0.034 0.000 0.196 96 E C 1.650 178.248 176.600 -0.004 0.000 1.000 96 E CA 1.842 58.237 56.400 -0.008 0.000 0.804 96 E CB -0.369 29.281 29.700 -0.084 0.000 0.740 96 E HN 0.445 nan 8.360 nan 0.000 0.454 97 Y N 1.368 121.752 120.300 0.140 0.000 2.184 97 Y HA -0.010 4.560 4.550 0.033 0.000 0.290 97 Y C -0.461 175.568 175.900 0.216 0.000 1.129 97 Y CA 0.971 59.167 58.100 0.159 0.000 1.144 97 Y CB -1.363 37.092 38.460 -0.009 0.000 0.995 97 Y HN 0.199 nan 8.280 nan 0.000 0.513 98 P HA -0.132 nan 4.420 nan 0.000 0.217 98 P C 1.864 179.303 177.300 0.232 0.000 1.150 98 P CA 1.475 64.683 63.100 0.180 0.000 0.832 98 P CB -0.014 31.720 31.700 0.056 0.000 0.787 99 V N -0.100 119.934 119.914 0.201 0.000 2.307 99 V HA -0.208 3.933 4.120 0.034 0.000 0.245 99 V C 2.684 178.967 176.094 0.315 0.000 1.045 99 V CA 1.558 63.989 62.300 0.219 0.000 1.024 99 V CB -1.223 30.675 31.823 0.126 0.000 0.651 99 V HN 0.016 nan 8.190 nan 0.000 0.449 100 L N -0.075 121.310 121.223 0.271 0.000 2.046 100 L HA -0.211 4.150 4.340 0.034 0.000 0.208 100 L C 2.392 179.327 176.870 0.107 0.000 1.077 100 L CA 2.051 56.998 54.840 0.178 0.000 0.747 100 L CB -0.651 41.462 42.059 0.090 0.000 0.896 100 L HN 0.393 nan 8.230 nan 0.000 0.432 101 D N -0.781 119.795 120.400 0.295 0.000 2.104 101 D HA -0.275 4.385 4.640 0.034 0.000 0.194 101 D C 1.917 178.312 176.300 0.159 0.000 0.994 101 D CA 1.275 55.425 54.000 0.250 0.000 0.830 101 D CB -0.165 40.915 40.800 0.467 0.000 0.959 101 D HN 0.299 nan 8.370 nan 0.000 0.452 102 W N 0.795 122.129 121.300 0.057 0.000 2.317 102 W HA -0.201 4.481 4.660 0.036 0.000 0.318 102 W C 2.138 178.644 176.519 -0.022 0.000 1.227 102 W CA 1.638 58.981 57.345 -0.003 0.000 1.269 102 W CB -0.517 28.935 29.460 -0.014 0.000 1.155 102 W HN 0.034 nan 8.180 nan 0.000 0.484 103 L N 0.187 121.602 121.223 0.319 0.000 2.042 103 L HA -0.168 4.193 4.340 0.034 0.000 0.210 103 L C 2.710 179.510 176.870 -0.117 0.000 1.076 103 L CA 1.572 56.504 54.840 0.154 0.000 0.749 103 L CB -1.540 40.668 42.059 0.249 0.000 0.893 103 L HN 0.257 nan 8.230 nan 0.000 0.432 104 G N -1.039 107.691 108.800 -0.117 0.000 2.446 104 G HA2 -0.262 3.719 3.960 0.034 0.000 0.217 104 G HA3 -0.262 3.719 3.960 0.034 0.000 0.217 104 G C 1.487 176.259 174.900 -0.213 0.000 1.168 104 G CA 0.348 45.342 45.100 -0.176 0.000 0.771 104 G HN 0.278 nan 8.290 nan 0.000 0.551 105 Q N 0.071 119.716 119.800 -0.259 0.000 2.050 105 Q HA -0.075 4.285 4.340 0.034 0.000 0.202 105 Q C 2.626 178.380 176.000 -0.409 0.000 0.980 105 Q CA 1.381 57.005 55.803 -0.299 0.000 0.840 105 Q CB -0.499 28.047 28.738 -0.320 0.000 0.898 105 Q HN 0.383 nan 8.270 nan 0.000 0.424 106 R N 1.362 121.461 120.500 -0.667 0.000 2.073 106 R HA -0.113 4.248 4.340 0.034 0.000 0.234 106 R C 1.904 177.999 176.300 -0.342 0.000 1.134 106 R CA 1.806 57.486 56.100 -0.700 0.000 0.952 106 R CB -0.394 29.159 30.300 -1.246 0.000 0.850 106 R HN 0.344 nan 8.270 nan 0.000 0.433 107 Q N -1.066 118.587 119.800 -0.245 0.000 2.432 107 Q HA 0.168 4.528 4.340 0.034 0.000 0.205 107 Q C 0.546 176.475 176.000 -0.118 0.000 0.945 107 Q CA 0.558 56.287 55.803 -0.124 0.000 0.924 107 Q CB 0.392 29.085 28.738 -0.075 0.000 1.016 107 Q HN 0.611 nan 8.270 nan 0.000 0.503 108 G N 1.927 110.638 108.800 -0.149 0.000 2.273 108 G HA2 -0.292 3.688 3.960 0.034 0.000 0.280 108 G HA3 -0.292 3.688 3.960 0.034 0.000 0.280 108 G C -0.381 174.448 174.900 -0.117 0.000 1.047 108 G CA 0.422 45.448 45.100 -0.123 0.000 0.869 108 G HN 0.192 nan 8.290 nan 0.000 0.502 109 K N 0.374 120.690 120.400 -0.141 0.000 2.422 109 K HA 0.516 4.857 4.320 0.034 0.000 0.251 109 K C -2.608 173.859 176.600 -0.221 0.000 0.933 109 K CA -2.171 54.016 56.287 -0.168 0.000 0.798 109 K CB 3.221 35.632 32.500 -0.148 0.000 1.238 109 K HN 0.022 nan 8.250 nan 0.000 0.428 110 P HA 0.008 nan 4.420 nan 0.000 0.274 110 P C 0.833 177.914 177.300 -0.365 0.000 1.231 110 P CA -0.308 62.579 63.100 -0.354 0.000 0.790 110 P CB 0.917 32.221 31.700 -0.659 0.000 0.951 111 V N 2.186 121.926 119.914 -0.289 0.000 2.392 111 V HA -0.291 3.849 4.120 0.034 0.000 0.249 111 V C 2.420 178.545 176.094 0.052 0.000 1.059 111 V CA 2.431 64.570 62.300 -0.268 0.000 1.051 111 V CB -1.896 29.429 31.823 -0.830 0.000 0.658 111 V HN 0.619 nan 8.190 nan 0.000 0.455 112 Y N 0.537 121.042 120.300 0.340 0.000 2.256 112 Y HA -0.215 4.357 4.550 0.037 0.000 0.288 112 Y C 2.016 177.969 175.900 0.088 0.000 1.155 112 Y CA 1.600 59.810 58.100 0.183 0.000 1.203 112 Y CB -1.076 37.393 38.460 0.015 0.000 0.980 112 Y HN 0.246 nan 8.280 nan 0.000 0.530 113 D N 0.683 120.959 120.400 -0.206 0.000 2.183 113 D HA -0.058 4.603 4.640 0.034 0.000 0.203 113 D C 2.060 178.350 176.300 -0.017 0.000 0.969 113 D CA 1.149 55.097 54.000 -0.088 0.000 0.842 113 D CB -0.154 40.509 40.800 -0.228 0.000 0.957 113 D HN 0.468 nan 8.370 nan 0.000 0.484 114 L N 0.239 121.446 121.223 -0.027 0.000 2.217 114 L HA -0.044 4.317 4.340 0.034 0.000 0.211 114 L C 2.161 179.082 176.870 0.085 0.000 1.107 114 L CA 0.630 55.479 54.840 0.015 0.000 0.783 114 L CB -0.140 41.915 42.059 -0.008 0.000 0.919 114 L HN 0.014 nan 8.230 nan 0.000 0.442 115 V N -5.104 114.897 119.914 0.145 0.000 3.643 115 V HA 0.106 4.247 4.120 0.034 0.000 0.280 115 V C 2.244 178.439 176.094 0.168 0.000 1.351 115 V CA 0.604 63.025 62.300 0.202 0.000 1.073 115 V CB 0.295 32.328 31.823 0.348 0.000 0.863 115 V HN 0.358 nan 8.190 nan 0.000 0.436 116 S N 1.165 116.954 115.700 0.149 0.000 2.402 116 S HA 0.145 4.636 4.470 0.034 0.000 0.229 116 S C 2.014 176.676 174.600 0.103 0.000 1.021 116 S CA 1.326 59.601 58.200 0.125 0.000 0.974 116 S CB -0.704 62.571 63.200 0.125 0.000 0.800 116 S HN 1.932 nan 8.310 nan 0.000 0.484 117 G N 1.335 110.193 108.800 0.098 0.000 2.155 117 G HA2 -0.114 3.867 3.960 0.034 0.000 0.257 117 G HA3 -0.114 3.867 3.960 0.034 0.000 0.257 117 G C 0.251 175.217 174.900 0.110 0.000 0.983 117 G CA 0.178 45.334 45.100 0.093 0.000 0.676 117 G HN 1.358 nan 8.290 nan 0.000 0.528 118 A N 0.564 123.440 122.820 0.094 0.000 2.531 118 A HA 0.522 4.863 4.320 0.034 0.000 0.236 118 A C 1.334 178.976 177.584 0.096 0.000 1.062 118 A CA 1.084 53.165 52.037 0.072 0.000 0.760 118 A CB 0.049 19.062 19.000 0.020 0.000 0.995 118 A HN 1.153 nan 8.150 nan 0.000 0.501 119 H N 1.816 120.899 119.070 0.021 0.000 2.681 119 H HA 0.265 4.843 4.556 0.038 0.000 0.268 119 H C 0.059 175.395 175.328 0.013 0.000 0.967 119 H CA -0.091 55.966 56.048 0.016 0.000 1.233 119 H CB -0.383 29.387 29.762 0.013 0.000 1.445 119 H HN 0.461 nan 8.280 nan 0.000 0.494 120 L N 3.468 124.391 121.223 -0.501 0.000 2.417 120 L HA 0.075 4.435 4.340 0.034 0.000 0.268 120 L C 0.892 177.687 176.870 -0.126 0.000 1.158 120 L CA -0.503 54.157 54.840 -0.300 0.000 0.819 120 L CB 0.888 42.740 42.059 -0.345 0.000 1.112 120 L HN 0.331 nan 8.230 nan 0.000 0.458 121 E N 0.929 121.087 120.200 -0.070 0.000 2.481 121 E HA 0.032 4.402 4.350 0.034 0.000 0.263 121 E C -0.366 176.217 176.600 -0.029 0.000 0.992 121 E CA -0.378 56.001 56.400 -0.035 0.000 0.938 121 E CB 0.276 29.962 29.700 -0.023 0.000 0.933 121 E HN 0.644 nan 8.360 nan 0.000 0.453 122 T N -0.071 114.477 114.554 -0.010 0.000 2.824 122 T HA 0.582 4.953 4.350 0.034 0.000 0.277 122 T C 1.050 175.756 174.700 0.009 0.000 0.975 122 T CA -0.105 62.001 62.100 0.010 0.000 0.966 122 T CB 1.492 70.376 68.868 0.026 0.000 1.054 122 T HN 0.849 nan 8.240 nan 0.000 0.533 123 G N -0.544 108.272 108.800 0.028 0.000 3.006 123 G HA2 0.226 4.206 3.960 0.034 0.000 0.195 123 G HA3 0.226 4.206 3.960 0.034 0.000 0.195 123 G C 0.329 175.238 174.900 0.015 0.000 1.034 123 G CA -0.052 45.059 45.100 0.018 0.000 0.807 123 G HN 1.272 nan 8.290 nan 0.000 0.469 124 A N 1.181 124.002 122.820 0.001 0.000 2.477 124 A HA 0.630 4.970 4.320 0.034 0.000 0.246 124 A C 0.886 178.445 177.584 -0.042 0.000 1.078 124 A CA 0.952 52.973 52.037 -0.027 0.000 0.770 124 A CB 0.214 19.185 19.000 -0.048 0.000 1.011 124 A HN 1.031 nan 8.150 nan 0.000 0.494 125 S N 0.814 116.476 115.700 -0.063 0.000 2.562 125 S HA 0.256 4.747 4.470 0.034 0.000 0.281 125 S C -0.009 174.449 174.600 -0.236 0.000 1.333 125 S CA -0.269 57.868 58.200 -0.104 0.000 1.052 125 S CB 0.517 63.678 63.200 -0.066 0.000 0.884 125 S HN 0.686 nan 8.310 nan 0.000 0.506 126 L N 5.073 126.056 121.223 -0.400 0.000 2.261 126 L HA 0.480 4.841 4.340 0.034 0.000 0.289 126 L C -1.016 175.596 176.870 -0.429 0.000 1.059 126 L CA 0.058 54.564 54.840 -0.557 0.000 0.816 126 L CB 0.383 41.784 42.059 -1.097 0.000 1.191 126 L HN 0.405 nan 8.230 nan 0.000 0.431 127 V N 6.062 125.747 119.914 -0.382 0.000 2.444 127 V HA 0.571 4.712 4.120 0.034 0.000 0.294 127 V C -0.477 175.451 176.094 -0.276 0.000 1.022 127 V CA -0.652 61.397 62.300 -0.420 0.000 0.850 127 V CB 1.818 33.335 31.823 -0.509 0.000 0.992 127 V HN 0.487 nan 8.190 nan 0.000 0.426 128 V N 6.355 126.148 119.914 -0.202 0.000 2.588 128 V HA 0.462 4.603 4.120 0.034 0.000 0.304 128 V C -2.529 173.566 176.094 0.002 0.000 1.042 128 V CA -2.355 59.884 62.300 -0.101 0.000 0.877 128 V CB 2.249 34.007 31.823 -0.108 0.000 0.996 128 V HN 0.665 nan 8.190 nan 0.000 0.425 129 P HA 0.211 nan 4.420 nan 0.000 0.266 129 P C -0.592 176.913 177.300 0.341 0.000 1.195 129 P CA 0.028 63.213 63.100 0.142 0.000 0.768 129 P CB 0.288 31.943 31.700 -0.075 0.000 0.838 130 C N 2.672 122.199 119.300 0.378 0.000 2.994 130 C HA 0.895 5.375 4.460 0.034 0.000 0.304 130 C C -1.127 173.971 174.990 0.179 0.000 1.273 130 C CA -1.058 58.114 59.018 0.257 0.000 1.537 130 C CB 0.750 28.499 27.740 0.014 0.000 2.001 130 C HN 0.685 nan 8.230 nan 0.000 0.471 131 Y N -0.647 119.581 120.300 -0.120 0.000 2.570 131 Y HA 0.716 5.286 4.550 0.034 0.000 0.345 131 Y C -0.593 175.209 175.900 -0.162 0.000 1.014 131 Y CA -1.079 56.829 58.100 -0.319 0.000 1.063 131 Y CB 0.669 38.738 38.460 -0.651 0.000 1.272 131 Y HN 0.722 nan 8.280 nan 0.000 0.477 132 D N 0.968 121.348 120.400 -0.033 0.000 2.336 132 D HA 0.108 4.769 4.640 0.034 0.000 0.249 132 D C 0.226 176.679 176.300 0.254 0.000 1.213 132 D CA 0.211 54.262 54.000 0.086 0.000 0.870 132 D CB 1.541 42.382 40.800 0.070 0.000 1.076 132 D HN 0.803 nan 8.370 nan 0.000 0.483 133 T N 1.224 115.904 114.554 0.210 0.000 3.122 133 T HA -0.014 4.357 4.350 0.034 0.000 0.250 133 T C 1.367 176.241 174.700 0.289 0.000 1.067 133 T CA 0.580 62.847 62.100 0.278 0.000 0.966 133 T CB -0.090 68.913 68.868 0.225 0.000 1.002 133 T HN 0.382 nan 8.240 nan 0.000 0.542 134 S N 0.631 116.512 115.700 0.302 0.000 2.671 134 S HA 0.277 4.768 4.470 0.034 0.000 0.220 134 S C 0.588 175.412 174.600 0.374 0.000 0.951 134 S CA -0.350 58.063 58.200 0.355 0.000 0.932 134 S CB -0.572 62.772 63.200 0.239 0.000 0.777 134 S HN 0.473 nan 8.310 nan 0.000 0.508 135 L N 2.678 124.065 121.223 0.274 0.000 2.422 135 L HA 0.444 4.805 4.340 0.034 0.000 0.256 135 L C -0.363 176.581 176.870 0.123 0.000 1.202 135 L CA -0.693 54.266 54.840 0.198 0.000 1.119 135 L CB -0.480 41.664 42.059 0.142 0.000 1.383 135 L HN 0.230 nan 8.230 nan 0.000 0.411 136 Y N 0.477 120.805 120.300 0.047 0.000 2.378 136 Y HA 0.251 4.821 4.550 0.033 0.000 0.351 136 Y C 0.753 176.791 175.900 0.231 0.000 1.351 136 Y CA -0.316 57.789 58.100 0.010 0.000 1.616 136 Y CB 0.446 38.854 38.460 -0.086 0.000 1.622 136 Y HN 0.141 nan 8.280 nan 0.000 0.568 137 F N 1.724 121.763 119.950 0.148 0.000 2.651 137 F HA 0.058 4.606 4.527 0.034 0.000 0.369 137 F C 0.773 176.636 175.800 0.106 0.000 1.187 137 F CA -0.608 57.443 58.000 0.084 0.000 1.335 137 F CB -1.198 37.825 39.000 0.037 0.000 1.707 137 F HN 0.399 nan 8.300 nan 0.000 0.637 138 D N 0.190 120.769 120.400 0.298 0.000 2.349 138 D HA -0.078 4.582 4.640 0.034 0.000 0.224 138 D C 1.463 177.924 176.300 0.268 0.000 1.029 138 D CA 0.588 54.731 54.000 0.238 0.000 0.879 138 D CB 0.178 41.095 40.800 0.196 0.000 0.906 138 D HN 0.463 nan 8.370 nan 0.000 0.528 139 D N -0.052 120.464 120.400 0.193 0.000 2.398 139 D HA -0.030 4.631 4.640 0.034 0.000 0.210 139 D C 1.949 178.242 176.300 -0.012 0.000 1.094 139 D CA -0.183 53.854 54.000 0.060 0.000 0.839 139 D CB -0.174 40.621 40.800 -0.008 0.000 0.963 139 D HN 0.186 nan 8.370 nan 0.000 0.506 140 L N 1.439 122.734 121.223 0.119 0.000 2.265 140 L HA -0.158 4.202 4.340 0.034 0.000 0.215 140 L C 2.506 179.422 176.870 0.075 0.000 1.117 140 L CA 1.094 55.977 54.840 0.073 0.000 0.782 140 L CB -0.760 41.362 42.059 0.107 0.000 0.914 140 L HN 0.279 nan 8.230 nan 0.000 0.441 141 H N -0.429 118.658 119.070 0.028 0.000 2.555 141 H HA 0.118 4.694 4.556 0.034 0.000 0.269 141 H C 0.610 175.950 175.328 0.019 0.000 0.988 141 H CA -0.059 56.004 56.048 0.025 0.000 1.178 141 H CB -0.359 29.419 29.762 0.026 0.000 1.373 141 H HN 0.275 nan 8.280 nan 0.000 0.588 142 L N 1.289 122.245 121.223 -0.445 0.000 2.272 142 L HA 0.406 4.767 4.340 0.034 0.000 0.289 142 L C 1.195 177.979 176.870 -0.142 0.000 1.032 142 L CA -0.343 54.305 54.840 -0.320 0.000 0.810 142 L CB 1.738 43.563 42.059 -0.390 0.000 1.205 142 L HN 0.105 nan 8.230 nan 0.000 0.422 143 A N 2.002 124.773 122.820 -0.081 0.000 2.016 143 A HA -0.080 4.261 4.320 0.034 0.000 0.217 143 A C 0.697 178.255 177.584 -0.042 0.000 1.162 143 A CA 0.535 52.546 52.037 -0.043 0.000 0.662 143 A CB -0.266 18.722 19.000 -0.020 0.000 0.812 143 A HN 0.750 nan 8.150 nan 0.000 0.450 144 D N -0.930 119.439 120.400 -0.052 0.000 2.264 144 D HA 0.254 4.915 4.640 0.034 0.000 0.250 144 D C 1.008 177.281 176.300 -0.046 0.000 1.113 144 D CA -0.157 53.819 54.000 -0.040 0.000 0.871 144 D CB 0.908 41.688 40.800 -0.035 0.000 1.167 144 D HN 0.328 nan 8.370 nan 0.000 0.447 145 E N 3.551 123.731 120.200 -0.033 0.000 2.072 145 E HA -0.221 4.150 4.350 0.034 0.000 0.191 145 E C 1.738 178.319 176.600 -0.032 0.000 0.985 145 E CA 0.534 56.915 56.400 -0.032 0.000 0.801 145 E CB 0.185 29.873 29.700 -0.019 0.000 0.750 145 E HN 0.421 nan 8.360 nan 0.000 0.452 146 R N 0.293 120.777 120.500 -0.026 0.000 2.091 146 R HA -0.156 4.205 4.340 0.034 0.000 0.238 146 R C 2.178 178.460 176.300 -0.029 0.000 1.136 146 R CA 1.363 57.449 56.100 -0.024 0.000 0.959 146 R CB -0.389 29.900 30.300 -0.019 0.000 0.856 146 R HN 0.243 nan 8.270 nan 0.000 0.437 147 A N 0.730 123.529 122.820 -0.035 0.000 1.902 147 A HA -0.109 4.231 4.320 0.034 0.000 0.217 147 A C 2.381 179.935 177.584 -0.049 0.000 1.181 147 A CA 1.788 53.800 52.037 -0.040 0.000 0.623 147 A CB -0.708 18.262 19.000 -0.050 0.000 0.818 147 A HN 0.520 nan 8.150 nan 0.000 0.443 148 A N -0.543 122.240 122.820 -0.062 0.000 1.908 148 A HA -0.033 4.307 4.320 0.034 0.000 0.218 148 A C 2.240 179.804 177.584 -0.034 0.000 1.181 148 A CA 1.911 53.912 52.037 -0.060 0.000 0.627 148 A CB -0.967 17.992 19.000 -0.069 0.000 0.818 148 A HN 0.416 nan 8.150 nan 0.000 0.445 149 V N -0.177 119.718 119.914 -0.031 0.000 2.295 149 V HA -0.236 3.904 4.120 0.034 0.000 0.246 149 V C 3.059 179.137 176.094 -0.028 0.000 1.049 149 V CA 1.894 64.178 62.300 -0.028 0.000 1.024 149 V CB -1.306 30.501 31.823 -0.027 0.000 0.648 149 V HN 0.621 nan 8.190 nan 0.000 0.447 150 A N -0.231 122.574 122.820 -0.026 0.000 1.908 150 A HA -0.113 4.228 4.320 0.034 0.000 0.218 150 A C 1.433 179.009 177.584 -0.014 0.000 1.181 150 A CA 1.388 53.412 52.037 -0.023 0.000 0.627 150 A CB -0.468 18.521 19.000 -0.018 0.000 0.818 150 A HN 0.414 nan 8.150 nan 0.000 0.445 154 E N 1.946 122.123 120.200 -0.037 0.000 2.110 154 E HA -0.195 4.176 4.350 0.034 0.000 0.193 154 E C 1.287 177.891 176.600 0.007 0.000 0.988 154 E CA 1.375 57.767 56.400 -0.014 0.000 0.804 154 E CB 0.216 29.920 29.700 0.007 0.000 0.745 154 E HN 0.295 nan 8.360 nan 0.000 0.458 155 E N 0.598 120.809 120.200 0.018 0.000 2.106 155 E HA -0.085 4.285 4.350 0.034 0.000 0.192 155 E C 0.975 177.608 176.600 0.056 0.000 0.984 155 E CA 0.452 56.885 56.400 0.054 0.000 0.806 155 E CB -0.083 29.663 29.700 0.077 0.000 0.750 155 E HN 0.272 nan 8.360 nan 0.000 0.458 159 G N 0.513 109.461 108.800 0.247 0.000 2.418 159 G HA2 -0.304 3.676 3.960 0.034 0.000 0.217 159 G HA3 -0.304 3.676 3.960 0.034 0.000 0.217 159 G C 1.033 176.091 174.900 0.263 0.000 1.158 159 G CA 1.270 46.539 45.100 0.281 0.000 0.771 159 G HN 0.283 nan 8.290 nan 0.000 0.545 160 Y N 1.944 122.403 120.300 0.265 0.000 2.165 160 Y HA -0.062 4.513 4.550 0.041 0.000 0.286 160 Y C 2.916 178.865 175.900 0.082 0.000 1.155 160 Y CA 1.491 59.713 58.100 0.203 0.000 1.164 160 Y CB -0.237 38.344 38.460 0.200 0.000 0.978 160 Y HN 0.246 nan 8.280 nan 0.000 0.513 161 A N -0.266 122.714 122.820 0.267 0.000 2.067 161 A HA -0.121 4.220 4.320 0.034 0.000 0.219 161 A C 1.907 179.519 177.584 0.047 0.000 1.158 161 A CA 1.378 53.508 52.037 0.154 0.000 0.661 161 A CB -0.422 18.658 19.000 0.133 0.000 0.801 161 A HN 0.483 nan 8.150 nan 0.000 0.452 162 K N -1.251 119.170 120.400 0.035 0.000 2.437 162 K HA 0.278 4.618 4.320 0.034 0.000 0.198 162 K C 0.885 177.429 176.600 -0.093 0.000 1.024 162 K CA 0.417 56.699 56.287 -0.009 0.000 1.148 162 K CB 0.078 32.600 32.500 0.037 0.000 0.860 162 K HN 0.578 nan 8.250 nan 0.000 0.515 163 G N 0.980 109.685 108.800 -0.158 0.000 2.176 163 G HA2 -0.210 3.770 3.960 0.034 0.000 0.232 163 G HA3 -0.210 3.770 3.960 0.034 0.000 0.232 163 G C -0.114 174.597 174.900 -0.315 0.000 0.986 163 G CA -0.388 44.567 45.100 -0.242 0.000 0.643 163 G HN 0.202 nan 8.290 nan 0.000 0.522 164 Q N -0.265 119.358 119.800 -0.295 0.000 2.327 164 Q HA 0.536 4.897 4.340 0.034 0.000 0.254 164 Q C 1.025 176.701 176.000 -0.540 0.000 0.952 164 Q CA -0.051 55.511 55.803 -0.403 0.000 0.884 164 Q CB 1.092 29.618 28.738 -0.352 0.000 1.224 164 Q HN 0.342 nan 8.270 nan 0.000 0.422 165 R N 0.529 120.590 120.500 -0.731 0.000 2.513 165 R HA 0.170 4.531 4.340 0.034 0.000 0.245 165 R C -0.109 175.690 176.300 -0.836 0.000 0.908 165 R CA 0.244 55.935 56.100 -0.681 0.000 1.023 165 R CB 0.830 30.683 30.300 -0.746 0.000 1.338 165 R HN 0.574 nan 8.270 nan 0.000 0.575 166 H N -0.480 118.170 119.070 -0.701 0.000 2.637 166 H HA 0.482 5.058 4.556 0.032 0.000 0.363 166 H C -0.850 173.973 175.328 -0.842 0.000 1.131 166 H CA -0.633 55.083 56.048 -0.554 0.000 1.183 166 H CB 1.457 30.953 29.762 -0.444 0.000 1.637 166 H HN -0.202 nan 8.280 nan 0.000 0.531 167 F N 0.767 120.677 119.950 -0.066 0.000 2.561 167 F HA 0.296 4.845 4.527 0.037 0.000 0.313 167 F C 0.174 175.864 175.800 -0.184 0.000 1.126 167 F CA -0.807 57.165 58.000 -0.046 0.000 0.918 167 F CB 2.438 41.433 39.000 -0.007 0.000 1.199 167 F HN 0.195 nan 8.300 nan 0.000 0.444 168 K N 4.515 124.928 120.400 0.022 0.000 2.307 168 K HA 0.656 4.996 4.320 0.034 0.000 0.263 168 K C -1.312 175.291 176.600 0.005 0.000 0.973 168 K CA -0.384 55.828 56.287 -0.125 0.000 0.846 168 K CB 0.987 33.373 32.500 -0.191 0.000 1.100 168 K HN 0.701 nan 8.250 nan 0.000 0.438 169 I N 4.738 125.299 120.570 -0.015 0.000 2.336 169 I HA 0.205 4.396 4.170 0.034 0.000 0.292 169 I C 0.201 176.305 176.117 -0.021 0.000 0.991 169 I CA -0.866 60.440 61.300 0.009 0.000 1.227 169 I CB 1.405 39.424 38.000 0.031 0.000 1.366 169 I HN 0.314 nan 8.210 nan 0.000 0.466 170 K N 5.978 126.340 120.400 -0.064 0.000 2.350 170 K HA 0.403 4.744 4.320 0.034 0.000 0.279 170 K C -0.237 176.501 176.600 0.230 0.000 1.027 170 K CA -0.100 56.142 56.287 -0.075 0.000 0.969 170 K CB 1.486 33.752 32.500 -0.390 0.000 0.954 170 K HN 0.527 nan 8.250 nan 0.000 0.474 171 V N -2.357 117.680 119.914 0.206 0.000 3.119 171 V HA 0.864 5.004 4.120 0.034 0.000 0.311 171 V C 0.621 176.833 176.094 0.198 0.000 1.259 171 V CA -0.215 62.218 62.300 0.222 0.000 1.067 171 V CB 1.395 33.303 31.823 0.142 0.000 1.123 171 V HN 0.849 nan 8.190 nan 0.000 0.463 172 G N 0.235 109.081 108.800 0.076 0.000 2.131 172 G HA2 -0.194 3.787 3.960 0.034 0.000 0.201 172 G HA3 -0.194 3.787 3.960 0.034 0.000 0.201 172 G C 0.645 175.679 174.900 0.223 0.000 1.000 172 G CA 0.510 45.630 45.100 0.034 0.000 0.680 172 G HN 0.903 nan 8.290 nan 0.000 0.514 173 R N 0.042 120.507 120.500 -0.057 0.000 2.139 173 R HA -0.072 4.289 4.340 0.034 0.000 0.243 173 R C 2.745 179.031 176.300 -0.023 0.000 1.145 173 R CA 1.733 57.648 56.100 -0.308 0.000 0.976 173 R CB -0.285 29.681 30.300 -0.557 0.000 0.866 173 R HN 0.476 nan 8.270 nan 0.000 0.449 174 G N -0.791 108.020 108.800 0.017 0.000 2.813 174 G HA2 -0.067 3.914 3.960 0.034 0.000 0.209 174 G HA3 -0.067 3.914 3.960 0.034 0.000 0.209 174 G C 1.281 176.167 174.900 -0.023 0.000 1.150 174 G CA 0.442 45.531 45.100 -0.018 0.000 0.785 174 G HN 0.420 nan 8.290 nan 0.000 0.535 175 G N 0.297 109.118 108.800 0.035 0.000 2.402 175 G HA2 -0.079 3.902 3.960 0.034 0.000 0.216 175 G HA3 -0.079 3.902 3.960 0.034 0.000 0.216 175 G C 1.614 176.484 174.900 -0.050 0.000 1.162 175 G CA 1.114 46.218 45.100 0.006 0.000 0.777 175 G HN 0.482 nan 8.290 nan 0.000 0.539 176 R N -2.153 118.299 120.500 -0.079 0.000 2.840 176 R HA 0.134 4.495 4.340 0.034 0.000 0.173 176 R C 0.394 176.572 176.300 -0.204 0.000 0.791 176 R CA -0.277 55.700 56.100 -0.205 0.000 1.069 176 R CB 0.097 30.173 30.300 -0.374 0.000 1.537 176 R HN 0.303 nan 8.270 nan 0.000 0.609 180 L N 0.453 121.571 121.223 -0.176 0.000 1.990 180 L HA -0.072 4.289 4.340 0.034 0.000 0.213 180 L C 1.557 178.231 176.870 -0.326 0.000 1.072 180 L CA 2.008 56.633 54.840 -0.359 0.000 0.755 180 L CB -0.596 41.056 42.059 -0.678 0.000 0.889 180 L HN 0.652 nan 8.230 nan 0.000 0.432 181 W N -0.278 121.025 121.300 0.004 0.000 2.409 181 W HA -0.066 4.615 4.660 0.034 0.000 0.299 181 W C 2.659 179.174 176.519 -0.007 0.000 1.203 181 W CA 0.954 58.296 57.345 -0.006 0.000 1.298 181 W CB -0.292 29.163 29.460 -0.009 0.000 1.127 181 W HN 0.211 nan 8.180 nan 0.000 0.528 182 E N 0.378 120.688 120.200 0.182 0.000 2.077 182 E HA -0.154 4.216 4.350 0.034 0.000 0.193 182 E C 2.462 179.090 176.600 0.046 0.000 0.989 182 E CA 1.440 57.899 56.400 0.098 0.000 0.800 182 E CB -0.548 29.191 29.700 0.065 0.000 0.746 182 E HN 0.275 nan 8.360 nan 0.000 0.452 183 G N -0.215 108.594 108.800 0.014 0.000 2.422 183 G HA2 -0.244 3.736 3.960 0.034 0.000 0.218 183 G HA3 -0.244 3.736 3.960 0.034 0.000 0.218 183 G C 1.588 176.489 174.900 0.001 0.000 1.146 183 G CA 1.281 46.364 45.100 -0.029 0.000 0.769 183 G HN 0.248 nan 8.290 nan 0.000 0.547 184 T N 0.148 114.728 114.554 0.042 0.000 2.777 184 T HA -0.037 4.334 4.350 0.034 0.000 0.266 184 T C 2.223 176.967 174.700 0.072 0.000 1.040 184 T CA 1.392 63.536 62.100 0.072 0.000 1.141 184 T CB -0.092 68.812 68.868 0.060 0.000 0.868 184 T HN 0.338 nan 8.240 nan 0.000 0.444 185 K N 0.770 121.220 120.400 0.083 0.000 2.057 185 K HA -0.124 4.216 4.320 0.034 0.000 0.207 185 K C 2.517 179.136 176.600 0.032 0.000 1.049 185 K CA 1.194 57.518 56.287 0.063 0.000 0.931 185 K CB -0.024 32.517 32.500 0.067 0.000 0.714 185 K HN 0.022 nan 8.250 nan 0.000 0.440 186 R N 1.293 121.801 120.500 0.012 0.000 2.073 186 R HA -0.145 4.216 4.340 0.034 0.000 0.234 186 R C 1.626 177.914 176.300 -0.019 0.000 1.134 186 R CA 2.239 58.327 56.100 -0.020 0.000 0.952 186 R CB -0.477 29.789 30.300 -0.055 0.000 0.850 186 R HN 0.251 nan 8.270 nan 0.000 0.433 187 D N 0.229 120.625 120.400 -0.006 0.000 2.106 187 D HA -0.203 4.458 4.640 0.034 0.000 0.191 187 D C 1.950 178.281 176.300 0.051 0.000 0.997 187 D CA 1.995 56.014 54.000 0.032 0.000 0.834 187 D CB -0.288 40.587 40.800 0.125 0.000 0.956 187 D HN 0.326 nan 8.370 nan 0.000 0.448 188 I N 1.123 121.727 120.570 0.057 0.000 2.163 188 I HA -0.290 3.901 4.170 0.034 0.000 0.243 188 I C 2.505 178.641 176.117 0.031 0.000 1.085 188 I CA 1.328 62.659 61.300 0.051 0.000 1.347 188 I CB -0.244 37.785 38.000 0.049 0.000 1.044 188 I HN -0.062 nan 8.210 nan 0.000 0.408 189 A N 0.703 123.534 122.820 0.019 0.000 1.930 189 A HA -0.137 4.204 4.320 0.034 0.000 0.217 189 A C 2.300 179.883 177.584 -0.001 0.000 1.175 189 A CA 1.399 53.439 52.037 0.006 0.000 0.627 189 A CB -0.775 18.224 19.000 -0.001 0.000 0.815 189 A HN 0.381 nan 8.150 nan 0.000 0.443 190 I N -0.501 120.068 120.570 -0.002 0.000 2.226 190 I HA -0.211 3.980 4.170 0.034 0.000 0.245 190 I C 2.341 178.456 176.117 -0.002 0.000 1.100 190 I CA 1.082 62.379 61.300 -0.006 0.000 1.374 190 I CB -0.255 37.743 38.000 -0.004 0.000 1.057 190 I HN 0.152 nan 8.210 nan 0.000 0.413 191 V N 0.798 120.721 119.914 0.016 0.000 2.343 191 V HA -0.275 3.865 4.120 0.034 0.000 0.247 191 V C 2.557 178.656 176.094 0.009 0.000 1.051 191 V CA 1.831 64.143 62.300 0.021 0.000 1.036 191 V CB -0.790 31.061 31.823 0.047 0.000 0.654 191 V HN 0.370 nan 8.190 nan 0.000 0.451 192 R N 0.131 120.637 120.500 0.010 0.000 2.081 192 R HA -0.113 4.247 4.340 0.034 0.000 0.235 192 R C 2.496 178.788 176.300 -0.014 0.000 1.131 192 R CA 1.529 57.631 56.100 0.004 0.000 0.960 192 R CB -0.893 29.412 30.300 0.007 0.000 0.856 192 R HN 0.596 nan 8.270 nan 0.000 0.436 193 G N 1.215 110.001 108.800 -0.023 0.000 2.418 193 G HA2 -0.219 3.761 3.960 0.034 0.000 0.217 193 G HA3 -0.219 3.761 3.960 0.034 0.000 0.217 193 G C 1.471 176.329 174.900 -0.070 0.000 1.158 193 G CA 0.524 45.599 45.100 -0.042 0.000 0.771 193 G HN 0.163 nan 8.290 nan 0.000 0.545 194 I N 0.571 121.094 120.570 -0.079 0.000 2.353 194 I HA -0.123 4.068 4.170 0.034 0.000 0.248 194 I C 2.990 179.034 176.117 -0.121 0.000 1.119 194 I CA 1.042 62.257 61.300 -0.143 0.000 1.417 194 I CB -0.154 37.754 38.000 -0.153 0.000 1.078 194 I HN 0.248 nan 8.210 nan 0.000 0.421 195 S N 0.727 116.397 115.700 -0.051 0.000 2.374 195 S HA -0.266 4.224 4.470 0.034 0.000 0.227 195 S C 1.883 176.469 174.600 -0.024 0.000 1.037 195 S CA 1.924 60.116 58.200 -0.015 0.000 1.024 195 S CB -0.228 62.977 63.200 0.009 0.000 0.861 195 S HN 0.458 nan 8.310 nan 0.000 0.456 196 E N -0.270 119.906 120.200 -0.040 0.000 2.077 196 E HA -0.073 4.298 4.350 0.034 0.000 0.193 196 E C 2.041 178.599 176.600 -0.070 0.000 0.989 196 E CA 1.268 57.642 56.400 -0.043 0.000 0.800 196 E CB -0.216 29.459 29.700 -0.042 0.000 0.746 196 E HN 0.395 nan 8.360 nan 0.000 0.452 197 V N 0.332 120.179 119.914 -0.110 0.000 2.951 197 V HA 0.007 4.147 4.120 0.034 0.000 0.255 197 V C 1.900 177.886 176.094 -0.180 0.000 1.088 197 V CA 1.262 63.464 62.300 -0.162 0.000 1.109 197 V CB 0.057 31.764 31.823 -0.193 0.000 0.724 197 V HN 0.302 nan 8.190 nan 0.000 0.471 198 A N -0.432 122.317 122.820 -0.118 0.000 2.015 198 A HA 0.395 4.736 4.320 0.034 0.000 0.219 198 A C 1.522 179.165 177.584 0.099 0.000 1.163 198 A CA 1.375 53.437 52.037 0.042 0.000 0.646 198 A CB -0.837 18.243 19.000 0.133 0.000 0.806 198 A HN 1.487 nan 8.150 nan 0.000 0.448 199 G N -1.459 107.361 108.800 0.033 0.000 2.757 199 G HA2 -0.112 3.869 3.960 0.034 0.000 0.638 199 G HA3 -0.112 3.869 3.960 0.034 0.000 0.638 199 G C -1.272 173.669 174.900 0.069 0.000 1.344 199 G CA -0.174 44.952 45.100 0.044 0.000 0.855 199 G HN 0.237 nan 8.290 nan 0.000 0.537 200 P HA 0.182 nan 4.420 nan 0.000 0.233 200 P C 1.137 178.485 177.300 0.080 0.000 1.167 200 P CA 1.907 65.044 63.100 0.062 0.000 0.770 200 P CB 0.191 31.919 31.700 0.047 0.000 0.837 201 A N -0.323 122.556 122.820 0.098 0.000 2.470 201 A HA 0.483 4.824 4.320 0.034 0.000 0.251 201 A C 1.208 178.894 177.584 0.169 0.000 1.245 201 A CA -0.036 52.071 52.037 0.116 0.000 0.932 201 A CB -0.317 18.743 19.000 0.100 0.000 1.037 201 A HN 0.218 nan 8.150 nan 0.000 0.522 202 G N 0.670 109.575 108.800 0.174 0.000 2.333 202 G HA2 0.441 4.422 3.960 0.034 0.000 0.290 202 G HA3 0.441 4.422 3.960 0.034 0.000 0.290 202 G C -0.246 174.798 174.900 0.240 0.000 1.150 202 G CA -0.416 44.825 45.100 0.235 0.000 0.895 202 G HN 0.357 nan 8.290 nan 0.000 0.444 203 K N 1.931 122.528 120.400 0.328 0.000 2.298 203 K HA 0.340 4.680 4.320 0.034 0.000 0.280 203 K C 0.028 176.620 176.600 -0.014 0.000 1.032 203 K CA -0.299 55.998 56.287 0.017 0.000 0.958 203 K CB 1.182 33.462 32.500 -0.366 0.000 0.978 203 K HN 0.258 nan 8.250 nan 0.000 0.472 207 D N 4.107 124.518 120.400 0.018 0.000 2.542 207 D HA 0.692 5.353 4.640 0.034 0.000 0.252 207 D C 0.248 176.491 176.300 -0.095 0.000 1.222 207 D CA -0.096 53.898 54.000 -0.010 0.000 0.895 207 D CB 2.387 43.177 40.800 -0.016 0.000 1.207 207 D HN 0.785 nan 8.370 nan 0.000 0.558 208 A N 3.635 126.360 122.820 -0.158 0.000 2.218 208 A HA 0.113 4.454 4.320 0.034 0.000 0.209 208 A C 0.883 178.338 177.584 -0.214 0.000 1.168 208 A CA 0.090 51.934 52.037 -0.322 0.000 0.804 208 A CB -0.661 17.931 19.000 -0.680 0.000 0.834 208 A HN 0.775 nan 8.150 nan 0.000 0.482 209 N N 0.446 119.067 118.700 -0.132 0.000 2.716 209 N HA -0.239 4.522 4.740 0.034 0.000 0.250 209 N C -0.071 175.407 175.510 -0.053 0.000 1.033 209 N CA 0.751 53.753 53.050 -0.080 0.000 0.727 209 N CB -0.995 37.441 38.487 -0.086 0.000 0.950 209 N HN 0.557 nan 8.380 nan 0.000 0.541 210 N N -3.892 114.773 118.700 -0.058 0.000 2.909 210 N HA -0.245 4.516 4.740 0.034 0.000 0.242 210 N C 0.867 176.393 175.510 0.027 0.000 0.975 210 N CA 1.135 54.194 53.050 0.014 0.000 0.921 210 N CB -1.443 37.087 38.487 0.071 0.000 1.112 210 N HN 0.642 nan 8.380 nan 0.000 0.581 211 A N -1.176 121.606 122.820 -0.064 0.000 2.168 211 A HA 0.066 4.406 4.320 0.034 0.000 0.215 211 A C 0.650 178.305 177.584 0.119 0.000 1.152 211 A CA 0.838 52.862 52.037 -0.021 0.000 0.716 211 A CB -0.045 18.919 19.000 -0.060 0.000 0.794 211 A HN 0.292 nan 8.150 nan 0.000 0.465 212 Y N 0.159 120.518 120.300 0.098 0.000 2.518 212 Y HA 0.465 5.036 4.550 0.034 0.000 0.332 212 Y C 0.647 176.633 175.900 0.145 0.000 1.276 212 Y CA -1.825 56.337 58.100 0.104 0.000 1.418 212 Y CB 0.322 38.863 38.460 0.136 0.000 1.527 212 Y HN 0.465 nan 8.280 nan 0.000 0.549 213 N N -1.120 117.737 118.700 0.261 0.000 2.966 213 N HA 0.231 4.992 4.740 0.034 0.000 0.314 213 N C 0.151 175.647 175.510 -0.022 0.000 1.397 213 N CA -0.683 52.392 53.050 0.041 0.000 0.776 213 N CB 0.158 38.597 38.487 -0.080 0.000 1.576 213 N HN 0.435 nan 8.380 nan 0.000 0.592 214 L N 0.068 121.080 121.223 -0.351 0.000 2.017 214 L HA 0.044 4.405 4.340 0.034 0.000 0.208 214 L C 1.334 178.093 176.870 -0.185 0.000 1.073 214 L CA 1.888 56.552 54.840 -0.293 0.000 0.745 214 L CB -1.163 40.638 42.059 -0.430 0.000 0.894 214 L HN 0.559 nan 8.230 nan 0.000 0.432 215 N N -0.424 118.169 118.700 -0.179 0.000 2.142 215 N HA -0.146 4.614 4.740 0.034 0.000 0.186 215 N C 1.960 177.385 175.510 -0.142 0.000 1.023 215 N CA 1.559 54.514 53.050 -0.159 0.000 0.852 215 N CB -0.375 38.055 38.487 -0.095 0.000 0.998 215 N HN 0.357 nan 8.380 nan 0.000 0.424 216 L N 0.668 121.812 121.223 -0.131 0.000 2.042 216 L HA -0.182 4.179 4.340 0.034 0.000 0.210 216 L C 2.106 178.758 176.870 -0.363 0.000 1.076 216 L CA 1.157 55.858 54.840 -0.232 0.000 0.749 216 L CB -0.641 41.240 42.059 -0.297 0.000 0.893 216 L HN 0.188 nan 8.230 nan 0.000 0.432 217 T N -0.717 113.704 114.554 -0.222 0.000 2.708 217 T HA -0.213 4.158 4.350 0.034 0.000 0.266 217 T C 1.890 176.486 174.700 -0.174 0.000 1.037 217 T CA 1.300 63.336 62.100 -0.107 0.000 1.146 217 T CB -0.082 68.906 68.868 0.200 0.000 0.865 217 T HN 0.283 nan 8.240 nan 0.000 0.435 218 K N 0.735 120.937 120.400 -0.329 0.000 2.097 218 K HA -0.085 4.256 4.320 0.034 0.000 0.205 218 K C 2.441 178.927 176.600 -0.190 0.000 1.050 218 K CA 1.123 57.047 56.287 -0.606 0.000 0.938 218 K CB -0.087 31.829 32.500 -0.972 0.000 0.718 218 K HN 0.443 nan 8.250 nan 0.000 0.442 219 E N 0.748 120.875 120.200 -0.121 0.000 2.077 219 E HA -0.170 4.201 4.350 0.034 0.000 0.193 219 E C 1.885 178.489 176.600 0.006 0.000 0.989 219 E CA 1.046 57.438 56.400 -0.013 0.000 0.800 219 E CB 0.198 29.900 29.700 0.002 0.000 0.746 219 E HN 0.022 nan 8.360 nan 0.000 0.452 220 V N 1.260 121.133 119.914 -0.068 0.000 2.307 220 V HA -0.263 3.878 4.120 0.034 0.000 0.245 220 V C 2.474 178.614 176.094 0.077 0.000 1.045 220 V CA 1.527 63.813 62.300 -0.023 0.000 1.024 220 V CB -0.440 31.316 31.823 -0.111 0.000 0.651 220 V HN 0.331 nan 8.190 nan 0.000 0.449 221 L N 0.034 121.327 121.223 0.117 0.000 2.046 221 L HA -0.159 4.202 4.340 0.034 0.000 0.208 221 L C 2.728 179.752 176.870 0.257 0.000 1.077 221 L CA 1.526 56.498 54.840 0.219 0.000 0.747 221 L CB -0.802 41.451 42.059 0.322 0.000 0.896 221 L HN 0.363 nan 8.230 nan 0.000 0.432 222 A N 0.114 123.124 122.820 0.317 0.000 1.877 222 A HA -0.193 4.148 4.320 0.034 0.000 0.216 222 A C 2.508 180.174 177.584 0.136 0.000 1.186 222 A CA 1.797 53.987 52.037 0.255 0.000 0.620 222 A CB -0.765 18.411 19.000 0.294 0.000 0.822 222 A HN 0.399 nan 8.150 nan 0.000 0.443 223 A N -0.795 122.091 122.820 0.109 0.000 2.019 223 A HA 0.103 4.444 4.320 0.034 0.000 0.219 223 A C 1.736 179.361 177.584 0.068 0.000 1.164 223 A CA 1.226 53.307 52.037 0.073 0.000 0.644 223 A CB -0.418 18.617 19.000 0.060 0.000 0.805 223 A HN 0.459 nan 8.150 nan 0.000 0.449 224 L N -0.387 120.887 121.223 0.085 0.000 2.741 224 L HA 0.112 4.473 4.340 0.034 0.000 0.237 224 L C 1.831 178.745 176.870 0.074 0.000 1.178 224 L CA -0.127 54.759 54.840 0.077 0.000 0.973 224 L CB 0.082 42.193 42.059 0.087 0.000 1.255 224 L HN 0.201 nan 8.230 nan 0.000 0.498 225 S N 0.372 116.113 115.700 0.070 0.000 2.387 225 S HA -0.194 4.297 4.470 0.034 0.000 0.230 225 S C 1.339 175.962 174.600 0.038 0.000 1.035 225 S CA 1.629 59.859 58.200 0.050 0.000 1.014 225 S CB -0.111 63.109 63.200 0.032 0.000 0.836 225 S HN 0.529 nan 8.310 nan 0.000 0.466 226 D N 0.666 121.087 120.400 0.035 0.000 2.312 226 D HA 0.021 4.682 4.640 0.034 0.000 0.211 226 D C 0.307 176.627 176.300 0.033 0.000 0.964 226 D CA 0.401 54.418 54.000 0.028 0.000 0.877 226 D CB -0.108 40.705 40.800 0.023 0.000 0.924 226 D HN 0.213 nan 8.370 nan 0.000 0.515 227 V N 2.275 122.214 119.914 0.042 0.000 2.407 227 V HA 0.114 4.255 4.120 0.034 0.000 0.278 227 V C 0.314 176.442 176.094 0.056 0.000 1.037 227 V CA -0.933 61.395 62.300 0.046 0.000 0.900 227 V CB 1.434 33.285 31.823 0.048 0.000 0.983 227 V HN -0.003 nan 8.190 nan 0.000 0.459 228 N N 5.637 124.373 118.700 0.060 0.000 2.402 228 N HA 0.244 5.005 4.740 0.034 0.000 0.259 228 N C -0.638 174.925 175.510 0.087 0.000 1.167 228 N CA 0.106 53.200 53.050 0.074 0.000 0.949 228 N CB 0.764 39.297 38.487 0.077 0.000 1.212 228 N HN 0.547 nan 8.380 nan 0.000 0.493 229 L N 2.476 123.752 121.223 0.089 0.000 2.275 229 L HA 0.185 4.546 4.340 0.034 0.000 0.288 229 L C 1.298 178.241 176.870 0.122 0.000 1.046 229 L CA -0.619 54.276 54.840 0.093 0.000 0.805 229 L CB 0.876 42.989 42.059 0.090 0.000 1.193 229 L HN 0.450 nan 8.230 nan 0.000 0.426 230 Y N 4.630 124.913 120.300 -0.028 0.000 2.153 230 Y HA -0.050 4.522 4.550 0.038 0.000 0.289 230 Y C 0.329 176.299 175.900 0.117 0.000 1.119 230 Y CA 0.734 58.828 58.100 -0.009 0.000 1.116 230 Y CB 0.349 38.730 38.460 -0.131 0.000 1.004 230 Y HN 0.597 nan 8.280 nan 0.000 0.501 231 W N 0.343 121.639 121.300 -0.007 0.000 3.083 231 W HA 0.539 5.220 4.660 0.034 0.000 0.333 231 W C -2.487 174.004 176.519 -0.046 0.000 1.217 231 W CA -2.427 54.858 57.345 -0.101 0.000 1.170 231 W CB 0.327 29.702 29.460 -0.143 0.000 1.437 231 W HN -0.075 nan 8.180 nan 0.000 0.557 232 L N 2.777 124.208 121.223 0.348 0.000 2.298 232 L HA 0.542 4.903 4.340 0.034 0.000 0.284 232 L C -0.510 176.439 176.870 0.132 0.000 1.013 232 L CA -0.614 54.363 54.840 0.228 0.000 0.824 232 L CB 1.307 43.443 42.059 0.129 0.000 1.221 232 L HN 0.655 nan 8.230 nan 0.000 0.418 233 E N 4.254 124.552 120.200 0.163 0.000 2.166 233 E HA 0.267 4.638 4.350 0.034 0.000 0.275 233 E C -0.674 175.907 176.600 -0.032 0.000 0.941 233 E CA -0.364 56.046 56.400 0.016 0.000 0.784 233 E CB 0.778 30.567 29.700 0.148 0.000 1.115 233 E HN 0.701 nan 8.360 nan 0.000 0.399 234 E N 2.395 122.549 120.200 -0.076 0.000 2.183 234 E HA -0.325 4.045 4.350 0.034 0.000 0.196 234 E C 0.585 177.096 176.600 -0.150 0.000 1.364 234 E CA 0.245 56.592 56.400 -0.088 0.000 0.700 234 E CB -1.238 28.433 29.700 -0.048 0.000 1.106 234 E HN 0.675 nan 8.360 nan 0.000 0.347 235 A N 0.539 123.212 122.820 -0.245 0.000 1.883 235 A HA -0.005 4.336 4.320 0.034 0.000 0.217 235 A C 0.811 178.295 177.584 -0.167 0.000 1.186 235 A CA 1.977 53.870 52.037 -0.241 0.000 0.624 235 A CB -0.269 18.521 19.000 -0.349 0.000 0.822 235 A HN 0.488 nan 8.150 nan 0.000 0.444 236 F N -6.011 113.968 119.950 0.048 0.000 2.741 236 F HA 0.576 5.124 4.527 0.035 0.000 0.313 236 F C -0.302 175.498 175.800 0.001 0.000 1.153 236 F CA -1.506 56.501 58.000 0.012 0.000 0.931 236 F CB 0.356 39.338 39.000 -0.029 0.000 1.335 236 F HN 0.072 nan 8.300 nan 0.000 0.460 237 H N 2.387 121.578 119.070 0.201 0.000 3.034 237 H HA 0.129 4.706 4.556 0.034 0.000 0.324 237 H C 0.013 175.435 175.328 0.156 0.000 1.015 237 H CA 0.044 56.170 56.048 0.130 0.000 1.429 237 H CB 0.715 30.540 29.762 0.105 0.000 1.429 237 H HN 0.607 nan 8.280 nan 0.000 0.585 238 E N 3.950 123.903 120.200 -0.411 0.000 2.568 238 E HA -0.053 4.318 4.350 0.034 0.000 0.262 238 E C -0.620 175.960 176.600 -0.033 0.000 0.961 238 E CA 0.296 56.625 56.400 -0.118 0.000 0.945 238 E CB 0.584 30.405 29.700 0.203 0.000 0.924 238 E HN 0.660 nan 8.360 nan 0.000 0.467 239 D N 2.250 122.503 120.400 -0.245 0.000 2.738 239 D HA 0.023 4.684 4.640 0.034 0.000 0.218 239 D C 0.343 176.220 176.300 -0.704 0.000 1.345 239 D CA -0.464 53.269 54.000 -0.446 0.000 0.943 239 D CB 1.276 41.923 40.800 -0.255 0.000 1.514 239 D HN 0.615 nan 8.370 nan 0.000 0.585 240 E N 2.518 121.898 120.200 -1.367 0.000 2.097 240 E HA -0.232 4.138 4.350 0.034 0.000 0.196 240 E C 1.649 177.988 176.600 -0.436 0.000 1.000 240 E CA 1.565 57.325 56.400 -1.066 0.000 0.804 240 E CB 0.225 29.061 29.700 -1.439 0.000 0.740 240 E HN 0.546 nan 8.360 nan 0.000 0.454 241 A N 0.803 123.406 122.820 -0.363 0.000 1.902 241 A HA -0.158 4.182 4.320 0.034 0.000 0.217 241 A C 2.180 179.671 177.584 -0.155 0.000 1.181 241 A CA 1.189 53.104 52.037 -0.203 0.000 0.623 241 A CB -0.570 18.327 19.000 -0.171 0.000 0.818 241 A HN 0.276 nan 8.150 nan 0.000 0.443 242 L N -2.355 118.740 121.223 -0.214 0.000 2.109 242 L HA -0.124 4.237 4.340 0.034 0.000 0.207 242 L C 2.501 179.389 176.870 0.030 0.000 1.086 242 L CA 0.966 55.678 54.840 -0.213 0.000 0.760 242 L CB -0.579 41.168 42.059 -0.519 0.000 0.910 242 L HN 0.373 nan 8.230 nan 0.000 0.437 243 Y N 0.376 120.708 120.300 0.055 0.000 2.314 243 Y HA -0.197 4.374 4.550 0.035 0.000 0.293 243 Y C 2.640 178.557 175.900 0.028 0.000 1.129 243 Y CA 0.828 58.978 58.100 0.083 0.000 1.201 243 Y CB -0.438 38.043 38.460 0.034 0.000 0.999 243 Y HN 0.267 nan 8.280 nan 0.000 0.541 244 E N 0.025 120.302 120.200 0.128 0.000 2.077 244 E HA -0.241 4.130 4.350 0.034 0.000 0.193 244 E C 1.982 178.635 176.600 0.088 0.000 0.989 244 E CA 1.360 57.802 56.400 0.070 0.000 0.800 244 E CB -0.111 29.591 29.700 0.004 0.000 0.746 244 E HN 0.366 nan 8.360 nan 0.000 0.452 245 D N 0.460 120.903 120.400 0.072 0.000 2.084 245 D HA -0.189 4.471 4.640 0.034 0.000 0.194 245 D C 2.220 178.612 176.300 0.154 0.000 0.990 245 D CA 0.932 54.979 54.000 0.079 0.000 0.826 245 D CB -0.220 40.585 40.800 0.007 0.000 0.971 245 D HN 0.241 nan 8.370 nan 0.000 0.453 246 L N 1.200 122.530 121.223 0.179 0.000 2.012 246 L HA -0.163 4.198 4.340 0.034 0.000 0.210 246 L C 2.265 179.310 176.870 0.291 0.000 1.073 246 L CA 1.739 56.725 54.840 0.243 0.000 0.748 246 L CB -0.520 41.734 42.059 0.324 0.000 0.891 246 L HN -0.113 nan 8.230 nan 0.000 0.431 247 K N -0.246 120.282 120.400 0.213 0.000 2.063 247 K HA -0.239 4.102 4.320 0.034 0.000 0.208 247 K C 2.099 178.790 176.600 0.152 0.000 1.048 247 K CA 1.798 58.177 56.287 0.153 0.000 0.928 247 K CB -0.332 32.223 32.500 0.092 0.000 0.713 247 K HN 0.578 nan 8.250 nan 0.000 0.442 248 E N -0.575 119.719 120.200 0.156 0.000 2.106 248 E HA -0.190 4.181 4.350 0.034 0.000 0.192 248 E C 1.916 178.619 176.600 0.172 0.000 0.984 248 E CA 0.831 57.310 56.400 0.131 0.000 0.806 248 E CB -0.140 29.626 29.700 0.110 0.000 0.750 248 E HN 0.378 nan 8.360 nan 0.000 0.458 249 W N 1.062 122.383 121.300 0.036 0.000 2.379 249 W HA -0.131 4.550 4.660 0.034 0.000 0.307 249 W C 1.820 178.359 176.519 0.034 0.000 1.200 249 W CA 1.278 58.644 57.345 0.035 0.000 1.297 249 W CB -0.286 29.200 29.460 0.044 0.000 1.140 249 W HN 0.026 nan 8.180 nan 0.000 0.507 250 L N 0.518 121.926 121.223 0.307 0.000 2.042 250 L HA -0.161 4.200 4.340 0.034 0.000 0.210 250 L C 2.721 179.563 176.870 -0.047 0.000 1.076 250 L CA 1.644 56.541 54.840 0.095 0.000 0.749 250 L CB -1.524 40.657 42.059 0.204 0.000 0.893 250 L HN 0.248 nan 8.230 nan 0.000 0.432 251 G N -1.210 107.592 108.800 0.002 0.000 2.446 251 G HA2 -0.260 3.721 3.960 0.034 0.000 0.217 251 G HA3 -0.260 3.721 3.960 0.034 0.000 0.217 251 G C 1.470 176.329 174.900 -0.067 0.000 1.168 251 G CA 0.261 45.349 45.100 -0.020 0.000 0.771 251 G HN 0.278 nan 8.290 nan 0.000 0.551 252 Q N 0.278 120.022 119.800 -0.093 0.000 2.135 252 Q HA -0.082 4.278 4.340 0.034 0.000 0.204 252 Q C 2.582 178.474 176.000 -0.180 0.000 0.981 252 Q CA 1.105 56.834 55.803 -0.124 0.000 0.856 252 Q CB -0.208 28.451 28.738 -0.132 0.000 0.902 252 Q HN 0.520 nan 8.270 nan 0.000 0.425 253 R N -0.778 119.555 120.500 -0.279 0.000 2.310 253 R HA 0.137 4.497 4.340 0.034 0.000 0.202 253 R C 1.126 177.324 176.300 -0.170 0.000 0.933 253 R CA 0.499 56.428 56.100 -0.286 0.000 1.054 253 R CB 0.170 30.180 30.300 -0.483 0.000 0.985 253 R HN 0.284 nan 8.270 nan 0.000 0.489 254 G N 2.118 110.845 108.800 -0.121 0.000 2.283 254 G HA2 -0.359 3.622 3.960 0.034 0.000 0.280 254 G HA3 -0.359 3.622 3.960 0.034 0.000 0.280 254 G C -0.140 174.727 174.900 -0.055 0.000 1.029 254 G CA 0.328 45.387 45.100 -0.069 0.000 0.840 254 G HN 0.449 nan 8.290 nan 0.000 0.505 255 Q N -0.101 119.658 119.800 -0.069 0.000 2.349 255 Q HA 0.329 4.690 4.340 0.034 0.000 0.254 255 Q C 0.031 176.038 176.000 0.012 0.000 0.980 255 Q CA -0.486 55.300 55.803 -0.028 0.000 0.924 255 Q CB 0.087 28.801 28.738 -0.040 0.000 1.209 255 Q HN 0.550 nan 8.270 nan 0.000 0.445 256 N N 3.109 121.820 118.700 0.019 0.000 2.482 256 N HA 0.234 4.994 4.740 0.034 0.000 0.242 256 N C -1.536 173.990 175.510 0.026 0.000 1.100 256 N CA -0.244 52.818 53.050 0.020 0.000 0.946 256 N CB 1.124 39.623 38.487 0.019 0.000 1.227 256 N HN 0.185 nan 8.380 nan 0.000 0.508 257 V N 3.231 123.162 119.914 0.028 0.000 2.569 257 V HA 0.274 4.415 4.120 0.034 0.000 0.301 257 V C 0.006 176.097 176.094 -0.004 0.000 1.044 257 V CA -0.841 61.477 62.300 0.029 0.000 0.874 257 V CB 1.768 33.643 31.823 0.087 0.000 1.002 257 V HN 0.502 nan 8.190 nan 0.000 0.424 258 L N 4.986 126.176 121.223 -0.055 0.000 2.439 258 L HA 0.382 4.743 4.340 0.034 0.000 0.269 258 L C -0.321 176.507 176.870 -0.070 0.000 1.179 258 L CA -0.250 54.540 54.840 -0.083 0.000 0.828 258 L CB 0.504 42.478 42.059 -0.141 0.000 1.106 258 L HN 0.389 nan 8.230 nan 0.000 0.467 259 I N 2.430 122.896 120.570 -0.173 0.000 2.336 259 I HA 0.441 4.631 4.170 0.034 0.000 0.292 259 I C 0.346 176.231 176.117 -0.387 0.000 0.991 259 I CA -0.164 60.959 61.300 -0.295 0.000 1.227 259 I CB 1.095 38.813 38.000 -0.471 0.000 1.366 259 I HN 0.597 nan 8.210 nan 0.000 0.466 260 A N 5.713 128.267 122.820 -0.443 0.000 2.365 260 A HA 0.816 5.157 4.320 0.034 0.000 0.318 260 A C -0.769 176.591 177.584 -0.374 0.000 1.091 260 A CA -0.357 51.334 52.037 -0.576 0.000 0.763 260 A CB 1.847 20.132 19.000 -1.191 0.000 1.248 260 A HN 0.683 nan 8.150 nan 0.000 0.442 261 D N -0.669 119.548 120.400 -0.305 0.000 2.694 261 D HA 0.528 5.189 4.640 0.034 0.000 0.260 261 D C 0.300 176.452 176.300 -0.247 0.000 1.250 261 D CA 0.956 54.841 54.000 -0.192 0.000 0.763 261 D CB 1.763 42.515 40.800 -0.080 0.000 1.311 261 D HN 1.384 nan 8.370 nan 0.000 0.420 262 G N 0.992 109.629 108.800 -0.271 0.000 2.672 262 G HA2 -0.121 3.860 3.960 0.034 0.000 0.197 262 G HA3 -0.121 3.860 3.960 0.034 0.000 0.197 262 G C 0.218 174.831 174.900 -0.479 0.000 0.995 262 G CA 0.423 45.186 45.100 -0.561 0.000 0.754 262 G HN 0.644 nan 8.290 nan 0.000 0.505 263 E N 0.737 120.806 120.200 -0.217 0.000 2.409 263 E HA 0.494 4.865 4.350 0.034 0.000 0.257 263 E C 1.159 177.735 176.600 -0.039 0.000 1.150 263 E CA 0.240 56.559 56.400 -0.135 0.000 0.942 263 E CB 0.876 30.442 29.700 -0.223 0.000 0.979 263 E HN 1.692 nan 8.360 nan 0.000 0.447 264 G N 0.912 109.740 108.800 0.045 0.000 2.539 264 G HA2 -0.285 3.696 3.960 0.034 0.000 0.256 264 G HA3 -0.285 3.696 3.960 0.034 0.000 0.256 264 G C -0.251 174.784 174.900 0.224 0.000 1.233 264 G CA -0.074 45.097 45.100 0.118 0.000 0.936 264 G HN 0.586 nan 8.290 nan 0.000 0.571 265 L N 1.602 122.927 121.223 0.171 0.000 2.387 265 L HA 0.557 4.918 4.340 0.034 0.000 0.267 265 L C 1.343 178.333 176.870 0.199 0.000 1.197 265 L CA 0.088 55.044 54.840 0.193 0.000 1.070 265 L CB -0.124 41.998 42.059 0.106 0.000 1.349 265 L HN 0.918 nan 8.230 nan 0.000 0.422 266 A N 1.941 124.868 122.820 0.179 0.000 2.406 266 A HA 0.271 4.612 4.320 0.034 0.000 0.243 266 A C 0.670 178.321 177.584 0.112 0.000 1.082 266 A CA -0.194 51.918 52.037 0.124 0.000 0.786 266 A CB 0.582 19.602 19.000 0.035 0.000 1.029 266 A HN 0.538 nan 8.150 nan 0.000 0.495 267 S N 1.686 117.414 115.700 0.047 0.000 2.552 267 S HA 0.177 4.668 4.470 0.034 0.000 0.289 267 S C -0.919 173.549 174.600 -0.220 0.000 1.304 267 S CA -0.526 57.624 58.200 -0.085 0.000 1.063 267 S CB 0.362 63.413 63.200 -0.249 0.000 0.848 267 S HN 0.540 nan 8.310 nan 0.000 0.499 268 P HA -0.062 nan 4.420 nan 0.000 0.230 268 P C 0.085 177.186 177.300 -0.332 0.000 1.158 268 P CA 1.245 64.172 63.100 -0.289 0.000 0.769 268 P CB -0.246 31.264 31.700 -0.317 0.000 0.807 269 H N -1.724 117.033 119.070 -0.521 0.000 2.594 269 H HA 0.158 4.734 4.556 0.034 0.000 0.279 269 H C 1.748 176.406 175.328 -1.117 0.000 1.042 269 H CA -0.661 54.913 56.048 -0.790 0.000 1.177 269 H CB 0.276 29.527 29.762 -0.853 0.000 1.524 269 H HN -0.040 nan 8.280 nan 0.000 0.537 270 L N 1.125 121.945 121.223 -0.672 0.000 2.042 270 L HA -0.183 4.178 4.340 0.034 0.000 0.210 270 L C 1.703 178.503 176.870 -0.117 0.000 1.076 270 L CA 1.507 56.131 54.840 -0.360 0.000 0.749 270 L CB -0.396 41.600 42.059 -0.104 0.000 0.893 270 L HN 0.299 nan 8.230 nan 0.000 0.432 271 I N -0.502 120.007 120.570 -0.103 0.000 2.179 271 I HA -0.276 3.914 4.170 0.034 0.000 0.242 271 I C 2.489 178.552 176.117 -0.091 0.000 1.088 271 I CA 1.413 62.673 61.300 -0.066 0.000 1.357 271 I CB -1.174 36.768 38.000 -0.097 0.000 1.051 271 I HN 0.470 nan 8.210 nan 0.000 0.409 272 E N 0.374 120.495 120.200 -0.131 0.000 2.065 272 E HA -0.263 4.108 4.350 0.034 0.000 0.201 272 E C 2.238 178.901 176.600 0.105 0.000 1.016 272 E CA 1.836 58.193 56.400 -0.071 0.000 0.818 272 E CB -0.078 29.547 29.700 -0.125 0.000 0.749 272 E HN 0.422 nan 8.360 nan 0.000 0.453 273 W N 0.031 121.341 121.300 0.016 0.000 2.358 273 W HA -0.051 4.630 4.660 0.034 0.000 0.303 273 W C 2.428 178.947 176.519 0.000 0.000 1.208 273 W CA 0.870 58.233 57.345 0.030 0.000 1.274 273 W CB -1.282 28.225 29.460 0.078 0.000 1.138 273 W HN 0.206 nan 8.180 nan 0.000 0.515 274 A N 0.616 123.553 122.820 0.195 0.000 1.902 274 A HA -0.240 4.101 4.320 0.034 0.000 0.217 274 A C 2.070 179.665 177.584 0.019 0.000 1.181 274 A CA 3.196 55.275 52.037 0.070 0.000 0.623 274 A CB -1.445 17.569 19.000 0.024 0.000 0.818 274 A HN 0.330 nan 8.150 nan 0.000 0.443 275 T N -2.166 112.360 114.554 -0.047 0.000 2.881 275 T HA -0.121 4.249 4.350 0.034 0.000 0.270 275 T C 1.602 176.322 174.700 0.033 0.000 1.068 275 T CA 1.321 63.361 62.100 -0.100 0.000 1.131 275 T CB -0.397 68.283 68.868 -0.314 0.000 0.871 275 T HN 0.523 nan 8.240 nan 0.000 0.479 276 R N 0.855 121.395 120.500 0.067 0.000 2.320 276 R HA 0.320 4.680 4.340 0.034 0.000 0.211 276 R C 1.682 178.022 176.300 0.066 0.000 0.931 276 R CA 0.378 56.525 56.100 0.079 0.000 1.071 276 R CB -0.085 30.274 30.300 0.098 0.000 1.025 276 R HN 0.615 nan 8.270 nan 0.000 0.495 277 G N 1.413 110.248 108.800 0.057 0.000 2.141 277 G HA2 -0.300 3.680 3.960 0.034 0.000 0.242 277 G HA3 -0.300 3.680 3.960 0.034 0.000 0.242 277 G C 0.794 175.709 174.900 0.025 0.000 0.982 277 G CA 0.163 45.285 45.100 0.038 0.000 0.662 277 G HN 0.263 nan 8.290 nan 0.000 0.527 278 R N -0.859 119.666 120.500 0.042 0.000 2.173 278 R HA 0.478 4.839 4.340 0.034 0.000 0.208 278 R C 0.916 177.152 176.300 -0.108 0.000 1.035 278 R CA 1.032 57.147 56.100 0.026 0.000 1.004 278 R CB 0.460 30.819 30.300 0.098 0.000 0.917 278 R HN 0.442 nan 8.270 nan 0.000 0.462 279 V N 0.681 120.542 119.914 -0.088 0.000 2.709 279 V HA 0.205 4.345 4.120 0.034 0.000 0.308 279 V C -0.366 175.652 176.094 -0.127 0.000 1.062 279 V CA -0.695 61.486 62.300 -0.200 0.000 0.901 279 V CB 2.401 34.142 31.823 -0.137 0.000 1.003 279 V HN 0.087 nan 8.190 nan 0.000 0.425 280 D N 1.815 122.113 120.400 -0.170 0.000 2.379 280 D HA 0.140 4.801 4.640 0.034 0.000 0.218 280 D C 0.096 176.323 176.300 -0.121 0.000 1.006 280 D CA 0.911 54.841 54.000 -0.117 0.000 0.893 280 D CB 1.586 42.314 40.800 -0.120 0.000 1.019 280 D HN 0.307 nan 8.370 nan 0.000 0.503 281 V N 2.135 121.923 119.914 -0.210 0.000 2.483 281 V HA 0.296 4.437 4.120 0.034 0.000 0.297 281 V C -0.655 175.301 176.094 -0.229 0.000 1.027 281 V CA -0.750 61.399 62.300 -0.251 0.000 0.855 281 V CB 2.204 33.715 31.823 -0.520 0.000 0.995 281 V HN -0.090 nan 8.190 nan 0.000 0.424 282 L N 4.549 125.736 121.223 -0.060 0.000 2.309 282 L HA 0.546 4.906 4.340 0.034 0.000 0.282 282 L C 0.600 177.556 176.870 0.142 0.000 1.036 282 L CA 0.355 55.214 54.840 0.031 0.000 0.806 282 L CB 1.497 43.688 42.059 0.220 0.000 1.220 282 L HN 0.661 nan 8.230 nan 0.000 0.429 283 Q N 2.010 121.802 119.800 -0.013 0.000 2.115 283 Q HA 0.256 4.616 4.340 0.034 0.000 0.249 283 Q C -1.074 175.054 176.000 0.213 0.000 0.830 283 Q CA -0.387 55.486 55.803 0.117 0.000 1.104 283 Q CB 0.401 29.142 28.738 0.006 0.000 1.207 283 Q HN 0.457 nan 8.270 nan 0.000 0.464 284 Y N 1.538 122.074 120.300 0.394 0.000 2.805 284 Y HA -0.126 4.444 4.550 0.034 0.000 0.337 284 Y C 0.870 177.131 175.900 0.601 0.000 1.252 284 Y CA 0.074 58.333 58.100 0.265 0.000 1.515 284 Y CB 0.186 38.532 38.460 -0.191 0.000 1.305 284 Y HN 0.175 nan 8.280 nan 0.000 0.600 285 D N 1.682 122.422 120.400 0.566 0.000 2.372 285 D HA 0.016 4.677 4.640 0.034 0.000 0.243 285 D C 0.840 177.534 176.300 0.657 0.000 1.121 285 D CA -0.248 54.118 54.000 0.610 0.000 0.898 285 D CB 0.688 41.823 40.800 0.558 0.000 1.202 285 D HN 0.500 nan 8.370 nan 0.000 0.428 286 I N 3.892 124.788 120.570 0.544 0.000 2.830 286 I HA -0.092 4.099 4.170 0.034 0.000 0.263 286 I C 0.920 177.386 176.117 0.582 0.000 1.230 286 I CA 1.033 62.646 61.300 0.523 0.000 1.480 286 I CB 0.022 38.220 38.000 0.329 0.000 1.095 286 I HN 0.525 nan 8.210 nan 0.000 0.455 287 I N -1.770 119.095 120.570 0.491 0.000 3.039 287 I HA 0.050 4.241 4.170 0.034 0.000 0.270 287 I C 0.222 176.598 176.117 0.433 0.000 1.150 287 I CA 0.463 62.046 61.300 0.472 0.000 1.448 287 I CB -0.980 37.218 38.000 0.332 0.000 1.197 287 I HN 0.276 nan 8.210 nan 0.000 0.450 288 W N 5.178 126.597 121.300 0.199 0.000 2.543 288 W HA 0.455 5.135 4.660 0.034 0.000 0.318 288 W C -2.187 174.393 176.519 0.101 0.000 1.002 288 W CA -1.743 55.651 57.345 0.083 0.000 1.302 288 W CB 1.433 30.905 29.460 0.021 0.000 1.299 288 W HN -0.206 nan 8.180 nan 0.000 0.424 289 P HA 0.202 nan 4.420 nan 0.000 0.245 289 P C 0.650 177.852 177.300 -0.163 0.000 1.206 289 P CA 1.307 63.985 63.100 -0.704 0.000 0.781 289 P CB 0.645 31.549 31.700 -1.327 0.000 0.994 290 G N 0.063 108.961 108.800 0.164 0.000 2.631 290 G HA2 -0.262 3.718 3.960 0.034 0.000 0.504 290 G HA3 -0.262 3.718 3.960 0.034 0.000 0.504 290 G C -0.109 175.083 174.900 0.487 0.000 1.306 290 G CA -0.305 45.019 45.100 0.373 0.000 0.897 290 G HN 0.086 nan 8.290 nan 0.000 0.520 291 F N 0.526 120.632 119.950 0.260 0.000 2.084 291 F HA 0.022 4.568 4.527 0.032 0.000 0.296 291 F C 3.073 179.035 175.800 0.270 0.000 1.111 291 F CA 2.973 61.145 58.000 0.286 0.000 1.224 291 F CB -0.258 38.756 39.000 0.023 0.000 0.991 291 F HN 0.544 nan 8.300 nan 0.000 0.471 292 T N -1.606 113.192 114.554 0.407 0.000 2.746 292 T HA -0.269 4.102 4.350 0.034 0.000 0.267 292 T C 1.667 176.480 174.700 0.188 0.000 1.039 292 T CA 1.889 64.164 62.100 0.293 0.000 1.142 292 T CB -0.674 68.329 68.868 0.225 0.000 0.866 292 T HN 0.442 nan 8.240 nan 0.000 0.444 293 H N -0.634 118.477 119.070 0.068 0.000 2.319 293 H HA -0.022 4.554 4.556 0.034 0.000 0.299 293 H C 0.840 176.117 175.328 -0.085 0.000 1.092 293 H CA 1.243 57.252 56.048 -0.065 0.000 1.302 293 H CB -0.069 29.590 29.762 -0.172 0.000 1.373 293 H HN 0.414 nan 8.280 nan 0.000 0.497 297 L N 2.044 123.136 121.223 -0.218 0.000 2.046 297 L HA 0.051 4.411 4.340 0.034 0.000 0.208 297 L C 2.049 178.923 176.870 0.006 0.000 1.077 297 L CA 2.763 57.461 54.840 -0.236 0.000 0.747 297 L CB -0.741 41.001 42.059 -0.528 0.000 0.896 297 L HN 0.266 nan 8.230 nan 0.000 0.432 298 G N -1.259 107.656 108.800 0.192 0.000 2.418 298 G HA2 -0.331 3.650 3.960 0.034 0.000 0.217 298 G HA3 -0.331 3.650 3.960 0.034 0.000 0.217 298 G C 1.505 176.504 174.900 0.165 0.000 1.158 298 G CA 0.811 46.086 45.100 0.292 0.000 0.771 298 G HN 0.538 nan 8.290 nan 0.000 0.545 299 E N 0.204 120.468 120.200 0.107 0.000 2.085 299 E HA -0.175 4.196 4.350 0.034 0.000 0.194 299 E C 2.327 178.969 176.600 0.070 0.000 0.994 299 E CA 1.417 57.862 56.400 0.075 0.000 0.801 299 E CB -0.134 29.596 29.700 0.050 0.000 0.743 299 E HN 0.496 nan 8.360 nan 0.000 0.453 300 K N 0.264 120.698 120.400 0.057 0.000 2.025 300 K HA -0.136 4.204 4.320 0.034 0.000 0.207 300 K C 2.195 178.897 176.600 0.169 0.000 1.049 300 K CA 1.209 57.549 56.287 0.088 0.000 0.933 300 K CB -0.090 32.426 32.500 0.027 0.000 0.714 300 K HN 0.154 nan 8.250 nan 0.000 0.438 301 L N 0.994 122.296 121.223 0.132 0.000 2.046 301 L HA -0.201 4.159 4.340 0.034 0.000 0.208 301 L C 2.073 179.040 176.870 0.161 0.000 1.077 301 L CA 1.172 56.104 54.840 0.153 0.000 0.747 301 L CB -0.610 41.544 42.059 0.158 0.000 0.896 301 L HN 0.237 nan 8.230 nan 0.000 0.432 302 D N 0.628 121.109 120.400 0.135 0.000 2.133 302 D HA -0.204 4.456 4.640 0.034 0.000 0.195 302 D C 2.241 178.586 176.300 0.076 0.000 0.997 302 D CA 1.657 55.719 54.000 0.103 0.000 0.840 302 D CB -0.104 40.751 40.800 0.091 0.000 0.947 302 D HN 0.322 nan 8.370 nan 0.000 0.452 303 A N 0.309 123.164 122.820 0.060 0.000 2.024 303 A HA -0.200 4.140 4.320 0.034 0.000 0.220 303 A C 1.687 179.201 177.584 -0.116 0.000 1.164 303 A CA 1.346 53.362 52.037 -0.034 0.000 0.643 303 A CB -0.607 18.353 19.000 -0.067 0.000 0.806 303 A HN 0.384 nan 8.150 nan 0.000 0.451 304 H N -1.776 117.310 119.070 0.027 0.000 2.586 304 H HA 0.247 4.823 4.556 0.034 0.000 0.273 304 H C 1.591 176.936 175.328 0.028 0.000 0.997 304 H CA 0.546 56.609 56.048 0.026 0.000 1.177 304 H CB 0.231 30.009 29.762 0.026 0.000 1.471 304 H HN 0.628 nan 8.280 nan 0.000 0.538 305 G N 1.478 110.346 108.800 0.114 0.000 2.153 305 G HA2 -0.274 3.706 3.960 0.034 0.000 0.252 305 G HA3 -0.274 3.706 3.960 0.034 0.000 0.252 305 G C 0.207 175.158 174.900 0.085 0.000 0.994 305 G CA 0.222 45.372 45.100 0.083 0.000 0.698 305 G HN 0.240 nan 8.290 nan 0.000 0.521 306 L N -0.721 120.567 121.223 0.108 0.000 2.421 306 L HA 0.688 5.048 4.340 0.034 0.000 0.263 306 L C 1.136 178.055 176.870 0.081 0.000 1.122 306 L CA -0.958 53.931 54.840 0.081 0.000 0.804 306 L CB 0.857 42.964 42.059 0.081 0.000 1.150 306 L HN 0.140 nan 8.230 nan 0.000 0.457 307 R N 0.188 120.720 120.500 0.053 0.000 2.604 307 R HA 0.522 4.883 4.340 0.034 0.000 0.287 307 R C -1.045 175.290 176.300 0.058 0.000 0.970 307 R CA -0.563 55.564 56.100 0.046 0.000 0.946 307 R CB 1.821 32.132 30.300 0.017 0.000 1.127 307 R HN 0.478 nan 8.270 nan 0.000 0.473 308 S N 0.889 116.607 115.700 0.029 0.000 2.498 308 S HA 0.602 5.093 4.470 0.034 0.000 0.317 308 S C -0.913 173.504 174.600 -0.305 0.000 1.090 308 S CA -0.719 57.486 58.200 0.009 0.000 1.089 308 S CB 1.845 65.090 63.200 0.075 0.000 0.997 308 S HN 0.700 nan 8.310 nan 0.000 0.470 309 A N 4.823 127.500 122.820 -0.238 0.000 2.943 309 A HA 0.606 4.947 4.320 0.034 0.000 0.327 309 A C -3.066 174.434 177.584 -0.140 0.000 1.141 309 A CA -1.627 50.257 52.037 -0.255 0.000 0.773 309 A CB 0.241 19.223 19.000 -0.031 0.000 1.143 309 A HN 0.455 nan 8.150 nan 0.000 0.463 310 P HA -0.043 nan 4.420 nan 0.000 0.263 310 P C -0.012 177.372 177.300 0.140 0.000 1.195 310 P CA 0.473 63.499 63.100 -0.123 0.000 0.762 310 P CB 0.153 31.587 31.700 -0.443 0.000 0.799 311 H N 3.720 122.922 119.070 0.220 0.000 2.928 311 H HA 0.125 4.703 4.556 0.036 0.000 0.338 311 H C -0.857 174.599 175.328 0.213 0.000 1.047 311 H CA 0.472 56.653 56.048 0.222 0.000 1.435 311 H CB 0.338 30.239 29.762 0.233 0.000 1.428 311 H HN 0.419 nan 8.280 nan 0.000 0.590 312 C N 7.555 126.587 119.300 -0.448 0.000 2.789 312 C HA 0.438 4.919 4.460 0.034 0.000 0.367 312 C C -2.086 172.707 174.990 -0.328 0.000 1.062 312 C CA -0.498 58.359 59.018 -0.269 0.000 1.297 312 C CB -1.090 26.577 27.740 -0.122 0.000 1.794 312 C HN 0.799 nan 8.230 nan 0.000 0.474 313 Y N 3.530 123.606 120.300 -0.374 0.000 2.480 313 Y HA 0.593 5.163 4.550 0.034 0.000 0.329 313 Y C 0.544 176.476 175.900 0.053 0.000 1.127 313 Y CA 0.868 58.894 58.100 -0.123 0.000 1.037 313 Y CB 1.946 40.390 38.460 -0.026 0.000 1.320 313 Y HN 1.249 nan 8.280 nan 0.000 0.446 314 G N 3.545 112.080 108.800 -0.442 0.000 2.175 314 G HA2 -0.267 3.714 3.960 0.034 0.000 0.244 314 G HA3 -0.267 3.714 3.960 0.034 0.000 0.244 314 G C -0.486 174.353 174.900 -0.102 0.000 0.982 314 G CA 0.188 45.178 45.100 -0.184 0.000 0.641 314 G HN 0.756 nan 8.290 nan 0.000 0.527 315 N N -0.060 118.573 118.700 -0.112 0.000 2.621 315 N HA 0.581 5.341 4.740 0.034 0.000 0.271 315 N C 1.156 176.620 175.510 -0.077 0.000 1.181 315 N CA 0.645 53.666 53.050 -0.049 0.000 0.805 315 N CB 1.018 39.526 38.487 0.036 0.000 1.351 315 N HN 0.480 nan 8.380 nan 0.000 0.539 316 A N 2.932 125.701 122.820 -0.086 0.000 1.948 316 A HA -0.219 4.121 4.320 0.034 0.000 0.220 316 A C 1.700 179.301 177.584 0.028 0.000 1.177 316 A CA 1.300 53.290 52.037 -0.079 0.000 0.636 316 A CB -0.808 18.169 19.000 -0.038 0.000 0.815 316 A HN 0.769 nan 8.150 nan 0.000 0.449 317 Y N 0.758 121.033 120.300 -0.041 0.000 2.207 317 Y HA -0.142 4.431 4.550 0.038 0.000 0.287 317 Y C 2.458 178.287 175.900 -0.119 0.000 1.156 317 Y CA 1.478 59.555 58.100 -0.038 0.000 1.182 317 Y CB -0.660 37.714 38.460 -0.144 0.000 0.979 317 Y HN 0.276 nan 8.280 nan 0.000 0.521 318 G N 0.270 109.052 108.800 -0.029 0.000 2.485 318 G HA2 -0.293 3.688 3.960 0.034 0.000 0.221 318 G HA3 -0.293 3.688 3.960 0.034 0.000 0.221 318 G C 1.647 176.450 174.900 -0.162 0.000 1.115 318 G CA 1.399 46.459 45.100 -0.067 0.000 0.751 318 G HN 0.525 nan 8.290 nan 0.000 0.567 319 I N -0.628 119.732 120.570 -0.349 0.000 2.142 319 I HA -0.186 4.004 4.170 0.034 0.000 0.240 319 I C 2.414 178.212 176.117 -0.531 0.000 1.078 319 I CA 1.155 62.136 61.300 -0.532 0.000 1.343 319 I CB -0.281 37.156 38.000 -0.938 0.000 1.046 319 I HN 0.190 nan 8.210 nan 0.000 0.405 320 Y N 0.474 120.590 120.300 -0.306 0.000 2.314 320 Y HA -0.045 4.523 4.550 0.030 0.000 0.293 320 Y C 2.571 178.484 175.900 0.022 0.000 1.129 320 Y CA 0.746 58.659 58.100 -0.312 0.000 1.201 320 Y CB -0.949 37.096 38.460 -0.691 0.000 0.999 320 Y HN 0.082 nan 8.280 nan 0.000 0.541 321 A N -0.152 122.617 122.820 -0.084 0.000 1.908 321 A HA -0.204 4.137 4.320 0.034 0.000 0.218 321 A C 2.407 180.295 177.584 0.507 0.000 1.181 321 A CA 2.133 54.287 52.037 0.195 0.000 0.627 321 A CB -1.058 17.974 19.000 0.053 0.000 0.818 321 A HN 0.393 nan 8.150 nan 0.000 0.445 322 S N -0.377 115.487 115.700 0.274 0.000 2.399 322 S HA -0.053 4.438 4.470 0.034 0.000 0.231 322 S C 2.033 176.726 174.600 0.155 0.000 1.022 322 S CA 1.023 59.378 58.200 0.257 0.000 0.983 322 S CB -0.613 62.717 63.200 0.218 0.000 0.803 322 S HN 0.785 nan 8.310 nan 0.000 0.480 323 G N 1.053 109.962 108.800 0.182 0.000 2.421 323 G HA2 -0.229 3.751 3.960 0.034 0.000 0.216 323 G HA3 -0.229 3.751 3.960 0.034 0.000 0.216 323 G C 1.075 176.001 174.900 0.044 0.000 1.171 323 G CA 0.927 46.078 45.100 0.084 0.000 0.775 323 G HN 0.523 nan 8.290 nan 0.000 0.543 324 H N -0.542 118.718 119.070 0.316 0.000 2.389 324 H HA 0.032 4.612 4.556 0.040 0.000 0.299 324 H C 2.259 177.792 175.328 0.341 0.000 1.081 324 H CA 1.099 57.399 56.048 0.420 0.000 1.345 324 H CB -0.214 29.918 29.762 0.618 0.000 1.393 324 H HN 0.289 nan 8.280 nan 0.000 0.520 325 L N 0.839 122.319 121.223 0.429 0.000 2.127 325 L HA -0.190 4.170 4.340 0.034 0.000 0.211 325 L C 2.324 179.061 176.870 -0.220 0.000 1.089 325 L CA 1.805 56.636 54.840 -0.015 0.000 0.757 325 L CB -0.856 41.083 42.059 -0.200 0.000 0.899 325 L HN 0.348 nan 8.230 nan 0.000 0.434 326 S N -0.337 114.997 115.700 -0.610 0.000 2.402 326 S HA -0.207 4.284 4.470 0.034 0.000 0.233 326 S C 2.082 176.472 174.600 -0.349 0.000 1.030 326 S CA 0.971 58.572 58.200 -0.998 0.000 1.003 326 S CB -1.030 61.296 63.200 -1.457 0.000 0.813 326 S HN 0.543 nan 8.310 nan 0.000 0.477 327 A N 0.800 123.512 122.820 -0.179 0.000 2.172 327 A HA 0.529 4.870 4.320 0.034 0.000 0.216 327 A C 2.097 179.696 177.584 0.025 0.000 1.154 327 A CA 1.197 53.206 52.037 -0.046 0.000 0.701 327 A CB -0.797 18.238 19.000 0.059 0.000 0.789 327 A HN 1.005 nan 8.150 nan 0.000 0.465 328 A N -1.241 121.595 122.820 0.027 0.000 2.431 328 A HA 0.536 4.876 4.320 0.034 0.000 0.239 328 A C 0.142 177.769 177.584 0.071 0.000 1.230 328 A CA 0.152 52.228 52.037 0.065 0.000 0.928 328 A CB 0.466 19.514 19.000 0.080 0.000 1.006 328 A HN 0.287 nan 8.150 nan 0.000 0.520 329 V N 0.193 120.150 119.914 0.072 0.000 2.483 329 V HA 0.301 4.442 4.120 0.034 0.000 0.297 329 V C 1.149 177.319 176.094 0.128 0.000 1.027 329 V CA -0.666 61.714 62.300 0.133 0.000 0.855 329 V CB 1.446 33.402 31.823 0.221 0.000 0.995 329 V HN 0.589 nan 8.190 nan 0.000 0.424 330 R N 3.423 123.989 120.500 0.110 0.000 2.070 330 R HA -0.043 4.318 4.340 0.034 0.000 0.233 330 R C 0.799 177.162 176.300 0.106 0.000 1.137 330 R CA 1.589 57.742 56.100 0.089 0.000 0.945 330 R CB 0.174 30.517 30.300 0.072 0.000 0.845 330 R HN 0.720 nan 8.270 nan 0.000 0.430 331 N N 0.791 119.561 118.700 0.117 0.000 2.802 331 N HA -0.009 4.751 4.740 0.034 0.000 0.288 331 N C -1.172 174.403 175.510 0.109 0.000 1.268 331 N CA 0.004 53.114 53.050 0.101 0.000 1.035 331 N CB -0.171 38.367 38.487 0.084 0.000 1.353 331 N HN 0.119 nan 8.380 nan 0.000 0.522 332 F N 1.479 121.425 119.950 -0.006 0.000 2.472 332 F HA 0.083 4.632 4.527 0.036 0.000 0.364 332 F C 1.482 177.247 175.800 -0.058 0.000 1.090 332 F CA -0.092 57.888 58.000 -0.033 0.000 1.188 332 F CB 0.924 39.891 39.000 -0.056 0.000 1.105 332 F HN 0.046 nan 8.300 nan 0.000 0.536 333 E N 4.882 124.820 120.200 -0.437 0.000 2.022 333 E HA 0.029 4.400 4.350 0.034 0.000 0.190 333 E C -0.526 175.766 176.600 -0.513 0.000 0.973 333 E CA 1.211 57.423 56.400 -0.313 0.000 0.816 333 E CB 0.051 29.810 29.700 0.098 0.000 0.781 333 E HN 0.445 nan 8.360 nan 0.000 0.456 334 F N -0.984 118.867 119.950 -0.165 0.000 2.641 334 F HA 0.233 4.779 4.527 0.032 0.000 0.308 334 F C -0.495 175.361 175.800 0.094 0.000 1.105 334 F CA -0.929 57.141 58.000 0.116 0.000 0.964 334 F CB 1.484 40.688 39.000 0.340 0.000 1.294 334 F HN -0.355 nan 8.300 nan 0.000 0.442 335 V N 1.676 121.859 119.914 0.447 0.000 2.470 335 V HA 0.100 4.240 4.120 0.034 0.000 0.276 335 V C 0.152 176.178 176.094 -0.112 0.000 1.040 335 V CA -0.438 61.995 62.300 0.221 0.000 1.008 335 V CB 1.071 32.998 31.823 0.174 0.000 0.990 335 V HN 0.713 nan 8.190 nan 0.000 0.477 336 E N 4.584 124.631 120.200 -0.255 0.000 2.070 336 E HA 0.140 4.510 4.350 0.034 0.000 0.282 336 E C -1.290 175.102 176.600 -0.346 0.000 1.104 336 E CA -0.364 55.657 56.400 -0.631 0.000 0.876 336 E CB 0.380 29.884 29.700 -0.326 0.000 1.055 336 E HN 0.645 nan 8.360 nan 0.000 0.401 337 Y N 4.062 124.084 120.300 -0.463 0.000 2.331 337 Y HA 0.313 4.888 4.550 0.042 0.000 0.338 337 Y C -0.906 174.899 175.900 -0.157 0.000 0.992 337 Y CA -0.749 57.184 58.100 -0.279 0.000 1.121 337 Y CB 1.311 39.630 38.460 -0.236 0.000 1.184 337 Y HN 0.468 nan 8.280 nan 0.000 0.469 338 D N 4.037 124.008 120.400 -0.715 0.000 2.649 338 D HA 0.132 4.792 4.640 0.034 0.000 0.249 338 D C -1.656 174.188 176.300 -0.760 0.000 1.112 338 D CA -0.529 53.189 54.000 -0.469 0.000 0.850 338 D CB 1.322 41.916 40.800 -0.343 0.000 1.399 338 D HN 0.555 nan 8.370 nan 0.000 0.503 339 D N 3.505 123.684 120.400 -0.369 0.000 2.352 339 D HA 0.275 4.936 4.640 0.034 0.000 0.245 339 D C -0.598 175.611 176.300 -0.153 0.000 1.224 339 D CA 0.019 53.901 54.000 -0.198 0.000 0.879 339 D CB -0.075 40.781 40.800 0.093 0.000 1.057 339 D HN 0.350 nan 8.370 nan 0.000 0.491 340 I N 2.302 122.771 120.570 -0.168 0.000 2.582 340 I HA 0.249 4.440 4.170 0.034 0.000 0.292 340 I C -0.205 175.871 176.117 -0.068 0.000 1.066 340 I CA -0.762 60.463 61.300 -0.125 0.000 1.053 340 I CB 2.568 40.465 38.000 -0.172 0.000 1.241 340 I HN 0.089 nan 8.210 nan 0.000 0.421 341 T N 6.112 120.630 114.554 -0.059 0.000 2.788 341 T HA 0.507 4.878 4.350 0.034 0.000 0.296 341 T C -0.272 174.389 174.700 -0.065 0.000 1.009 341 T CA -0.348 61.719 62.100 -0.055 0.000 0.949 341 T CB 0.723 69.566 68.868 -0.041 0.000 0.946 341 T HN 0.146 nan 8.240 nan 0.000 0.453 342 I N 3.354 123.876 120.570 -0.080 0.000 2.321 342 I HA 0.259 4.450 4.170 0.034 0.000 0.291 342 I C 0.647 176.714 176.117 -0.083 0.000 0.998 342 I CA -1.000 60.254 61.300 -0.076 0.000 1.227 342 I CB 1.242 39.196 38.000 -0.076 0.000 1.368 342 I HN 0.516 nan 8.210 nan 0.000 0.466 343 E N 4.557 124.723 120.200 -0.056 0.000 2.366 343 E HA 0.391 4.761 4.350 0.034 0.000 0.266 343 E C 0.698 177.268 176.600 -0.050 0.000 1.015 343 E CA 0.414 56.784 56.400 -0.050 0.000 0.906 343 E CB 0.697 30.381 29.700 -0.026 0.000 0.979 343 E HN 0.870 nan 8.360 nan 0.000 0.443 347 V N 1.916 121.672 119.914 -0.263 0.000 3.214 347 V HA 0.242 4.383 4.120 0.034 0.000 0.330 347 V C 1.604 177.694 176.094 -0.007 0.000 1.403 347 V CA 0.811 62.950 62.300 -0.267 0.000 1.143 347 V CB -0.104 31.328 31.823 -0.651 0.000 1.098 347 V HN 0.471 nan 8.190 nan 0.000 0.463 348 S N 0.878 116.566 115.700 -0.019 0.000 2.465 348 S HA -0.045 4.446 4.470 0.034 0.000 0.241 348 S C 1.901 176.528 174.600 0.044 0.000 1.000 348 S CA 1.455 59.666 58.200 0.018 0.000 0.964 348 S CB -0.731 62.459 63.200 -0.017 0.000 0.763 348 S HN 0.839 nan 8.310 nan 0.000 0.512 349 G N -0.167 108.664 108.800 0.052 0.000 2.443 349 G HA2 0.038 4.018 3.960 0.034 0.000 0.219 349 G HA3 0.038 4.018 3.960 0.034 0.000 0.219 349 G C 0.156 175.028 174.900 -0.046 0.000 1.131 349 G CA 0.130 45.224 45.100 -0.011 0.000 0.775 349 G HN 0.566 nan 8.290 nan 0.000 0.547 350 Y N 0.467 120.796 120.300 0.050 0.000 2.309 350 Y HA 0.563 5.138 4.550 0.042 0.000 0.327 350 Y C 0.887 176.828 175.900 0.068 0.000 1.172 350 Y CA -0.377 57.790 58.100 0.111 0.000 1.280 350 Y CB 0.952 39.558 38.460 0.243 0.000 1.234 350 Y HN -0.087 nan 8.280 nan 0.000 0.512 351 R N 3.060 123.668 120.500 0.179 0.000 2.686 351 R HA 0.555 4.916 4.340 0.034 0.000 0.283 351 R C -1.510 174.805 176.300 0.025 0.000 0.978 351 R CA -1.021 55.105 56.100 0.043 0.000 0.897 351 R CB 2.156 32.394 30.300 -0.103 0.000 1.192 351 R HN 0.472 nan 8.270 nan 0.000 0.457 352 I N 1.776 122.303 120.570 -0.071 0.000 2.336 352 I HA 0.338 4.529 4.170 0.034 0.000 0.292 352 I C -0.005 176.033 176.117 -0.132 0.000 0.991 352 I CA -0.178 61.038 61.300 -0.140 0.000 1.227 352 I CB 1.296 39.113 38.000 -0.305 0.000 1.366 352 I HN 0.720 nan 8.210 nan 0.000 0.466 353 E N 6.604 126.753 120.200 -0.086 0.000 2.307 353 E HA 0.236 4.607 4.350 0.034 0.000 0.280 353 E C -0.804 175.759 176.600 -0.062 0.000 0.900 353 E CA -0.432 55.907 56.400 -0.103 0.000 0.790 353 E CB 0.884 30.485 29.700 -0.165 0.000 1.261 353 E HN 0.576 nan 8.360 nan 0.000 0.405 354 N N 3.097 121.714 118.700 -0.138 0.000 2.740 354 N HA -0.212 4.549 4.740 0.034 0.000 0.248 354 N C 0.479 175.905 175.510 -0.141 0.000 1.062 354 N CA 1.617 54.580 53.050 -0.144 0.000 0.704 354 N CB -1.242 37.207 38.487 -0.064 0.000 0.968 354 N HN 1.039 nan 8.380 nan 0.000 0.547 355 G N -0.911 107.764 108.800 -0.208 0.000 2.143 355 G HA2 -0.295 3.686 3.960 0.034 0.000 0.249 355 G HA3 -0.295 3.686 3.960 0.034 0.000 0.249 355 G C -0.254 174.654 174.900 0.014 0.000 0.981 355 G CA 0.700 45.684 45.100 -0.194 0.000 0.665 355 G HN 0.578 nan 8.290 nan 0.000 0.528 356 E N -0.856 119.336 120.200 -0.012 0.000 2.293 356 E HA 0.618 4.989 4.350 0.034 0.000 0.270 356 E C -0.643 175.970 176.600 0.022 0.000 0.879 356 E CA -0.983 55.426 56.400 0.015 0.000 0.756 356 E CB 2.552 32.241 29.700 -0.019 0.000 1.208 356 E HN 0.257 nan 8.360 nan 0.000 0.428 357 I N 2.672 123.244 120.570 0.002 0.000 2.315 357 I HA 0.147 4.338 4.170 0.034 0.000 0.291 357 I C -0.545 175.600 176.117 0.046 0.000 1.006 357 I CA -0.407 60.924 61.300 0.052 0.000 1.265 357 I CB 0.312 38.343 38.000 0.051 0.000 1.387 357 I HN 0.496 nan 8.210 nan 0.000 0.475 358 H N 6.969 126.033 119.070 -0.009 0.000 2.705 358 H HA 0.240 4.775 4.556 -0.036 0.000 0.291 358 H C -0.598 174.674 175.328 -0.092 0.000 1.085 358 H CA -0.621 55.392 56.048 -0.059 0.000 1.357 358 H CB 1.138 30.862 29.762 -0.065 0.000 1.419 358 H HN 0.310 nan 8.280 nan 0.000 0.462 359 V N 7.354 127.195 119.914 -0.122 0.000 2.461 359 V HA 0.111 4.252 4.120 0.034 0.000 0.275 359 V C -1.639 174.288 176.094 -0.279 0.000 1.047 359 V CA -1.465 60.656 62.300 -0.298 0.000 0.955 359 V CB 1.169 32.824 31.823 -0.280 0.000 0.988 359 V HN 0.668 nan 8.190 nan 0.000 0.471 360 P HA 0.211 nan 4.420 nan 0.000 0.274 360 P C -0.069 177.249 177.300 0.029 0.000 1.237 360 P CA -0.418 62.583 63.100 -0.165 0.000 0.793 360 P CB 1.233 32.802 31.700 -0.219 0.000 0.977 361 A N 0.803 123.655 122.820 0.052 0.000 2.370 361 A HA 0.184 4.525 4.320 0.034 0.000 0.238 361 A C 0.924 178.498 177.584 -0.017 0.000 1.289 361 A CA 0.049 52.135 52.037 0.082 0.000 0.885 361 A CB -1.192 17.861 19.000 0.088 0.000 0.961 361 A HN 0.635 nan 8.150 nan 0.000 0.499 362 T N -1.497 113.049 114.554 -0.013 0.000 2.868 362 T HA 0.441 4.811 4.350 0.034 0.000 0.292 362 T C -2.774 171.904 174.700 -0.037 0.000 1.028 362 T CA -1.738 60.346 62.100 -0.027 0.000 1.059 362 T CB 0.386 69.245 68.868 -0.015 0.000 0.991 362 T HN 0.027 nan 8.240 nan 0.000 0.531 363 P HA 0.309 nan 4.420 nan 0.000 0.267 363 P C 1.188 178.446 177.300 -0.070 0.000 1.200 363 P CA 1.223 64.272 63.100 -0.086 0.000 0.772 363 P CB -0.110 31.538 31.700 -0.088 0.000 0.855 364 G N 1.806 110.518 108.800 -0.146 0.000 2.574 364 G HA2 -0.333 3.647 3.960 0.034 0.000 0.286 364 G HA3 -0.333 3.647 3.960 0.034 0.000 0.286 364 G C 0.419 175.125 174.900 -0.323 0.000 1.212 364 G CA 0.131 45.103 45.100 -0.215 0.000 0.979 364 G HN 0.419 nan 8.290 nan 0.000 0.557 365 F N 2.916 122.832 119.950 -0.056 0.000 2.773 365 F HA 0.393 4.939 4.527 0.032 0.000 0.304 365 F C 2.272 178.159 175.800 0.145 0.000 1.129 365 F CA 1.344 59.245 58.000 -0.164 0.000 1.378 365 F CB 0.146 39.072 39.000 -0.123 0.000 1.095 365 F HN 1.545 nan 8.300 nan 0.000 0.565 366 G N 1.143 110.093 108.800 0.250 0.000 2.166 366 G HA2 -0.331 3.650 3.960 0.034 0.000 0.260 366 G HA3 -0.331 3.650 3.960 0.034 0.000 0.260 366 G C 0.230 175.243 174.900 0.190 0.000 0.986 366 G CA 0.072 45.288 45.100 0.193 0.000 0.683 366 G HN 0.363 nan 8.290 nan 0.000 0.527 367 I N 0.748 121.425 120.570 0.178 0.000 2.336 367 I HA 0.395 4.586 4.170 0.034 0.000 0.292 367 I C 0.356 176.443 176.117 -0.050 0.000 0.991 367 I CA -1.023 60.256 61.300 -0.034 0.000 1.227 367 I CB 1.899 39.816 38.000 -0.139 0.000 1.366 367 I HN -0.138 nan 8.210 nan 0.000 0.466 368 V N 7.339 127.146 119.914 -0.180 0.000 2.334 368 V HA 0.271 4.411 4.120 0.034 0.000 0.267 368 V C -0.080 175.830 176.094 -0.308 0.000 1.040 368 V CA -0.398 61.821 62.300 -0.135 0.000 0.866 368 V CB 0.030 31.799 31.823 -0.090 0.000 1.019 368 V HN 0.374 nan 8.190 nan 0.000 0.468 369 F N 2.300 122.037 119.950 -0.355 0.000 2.399 369 F HA 0.254 4.802 4.527 0.036 0.000 0.342 369 F C 1.000 176.620 175.800 -0.301 0.000 1.106 369 F CA -0.329 57.390 58.000 -0.468 0.000 1.196 369 F CB 0.647 39.004 39.000 -1.072 0.000 1.163 369 F HN 0.411 nan 8.300 nan 0.000 0.547 370 D N 3.394 123.774 120.400 -0.034 0.000 2.348 370 D HA -0.041 4.620 4.640 0.034 0.000 0.259 370 D C 0.765 177.111 176.300 0.076 0.000 1.296 370 D CA 0.159 54.165 54.000 0.009 0.000 0.931 370 D CB 0.310 41.109 40.800 -0.003 0.000 1.067 370 D HN 0.476 nan 8.370 nan 0.000 0.503 371 D N 3.381 123.846 120.400 0.108 0.000 2.106 371 D HA -0.198 4.463 4.640 0.034 0.000 0.191 371 D C 1.389 177.786 176.300 0.163 0.000 0.997 371 D CA 1.311 55.430 54.000 0.199 0.000 0.834 371 D CB 0.311 41.232 40.800 0.201 0.000 0.956 371 D HN 0.512 nan 8.370 nan 0.000 0.448 372 E N 0.445 120.712 120.200 0.112 0.000 2.077 372 E HA -0.116 4.254 4.350 0.034 0.000 0.193 372 E C 1.990 178.658 176.600 0.114 0.000 0.989 372 E CA 0.183 56.641 56.400 0.097 0.000 0.800 372 E CB -0.346 29.389 29.700 0.058 0.000 0.746 372 E HN 0.160 nan 8.360 nan 0.000 0.452 373 L N -0.127 121.156 121.223 0.100 0.000 2.093 373 L HA -0.099 4.262 4.340 0.034 0.000 0.208 373 L C 1.957 178.922 176.870 0.159 0.000 1.085 373 L CA 1.182 56.097 54.840 0.125 0.000 0.755 373 L CB -0.201 41.903 42.059 0.074 0.000 0.904 373 L HN 0.003 nan 8.230 nan 0.000 0.435 374 V N -0.748 119.248 119.914 0.137 0.000 2.307 374 V HA -0.284 3.857 4.120 0.034 0.000 0.245 374 V C 2.471 178.617 176.094 0.086 0.000 1.045 374 V CA 2.156 64.525 62.300 0.116 0.000 1.024 374 V CB -1.153 30.784 31.823 0.190 0.000 0.651 374 V HN 0.524 nan 8.190 nan 0.000 0.449 375 T N -0.515 114.110 114.554 0.118 0.000 2.653 375 T HA -0.318 4.053 4.350 0.034 0.000 0.268 375 T C 1.748 176.500 174.700 0.087 0.000 1.035 375 T CA 2.558 64.711 62.100 0.088 0.000 1.154 375 T CB -0.469 68.459 68.868 0.100 0.000 0.862 375 T HN 0.588 nan 8.240 nan 0.000 0.441 376 Y N 1.707 122.016 120.300 0.015 0.000 2.128 376 Y HA -0.111 4.459 4.550 0.034 0.000 0.284 376 Y C 2.067 177.967 175.900 0.000 0.000 1.154 376 Y CA 1.149 59.254 58.100 0.008 0.000 1.149 376 Y CB -0.621 37.844 38.460 0.008 0.000 0.976 376 Y HN 0.152 nan 8.280 nan 0.000 0.505 377 L N -0.560 120.604 121.223 -0.099 0.000 2.083 377 L HA -0.227 4.134 4.340 0.034 0.000 0.209 377 L C 2.476 179.233 176.870 -0.189 0.000 1.083 377 L CA 1.378 56.102 54.840 -0.192 0.000 0.752 377 L CB -0.584 41.433 42.059 -0.070 0.000 0.899 377 L HN 0.276 nan 8.230 nan 0.000 0.433 378 I N 0.066 120.555 120.570 -0.135 0.000 2.127 378 I HA -0.331 3.859 4.170 0.034 0.000 0.241 378 I C 2.267 178.333 176.117 -0.085 0.000 1.075 378 I CA 1.395 62.622 61.300 -0.122 0.000 1.334 378 I CB -0.370 37.575 38.000 -0.093 0.000 1.040 378 I HN 0.363 nan 8.210 nan 0.000 0.405 379 N N 0.233 118.874 118.700 -0.098 0.000 2.216 379 N HA -0.138 4.622 4.740 0.034 0.000 0.183 379 N C 1.904 177.337 175.510 -0.128 0.000 1.017 379 N CA 0.933 53.937 53.050 -0.077 0.000 0.861 379 N CB -0.309 38.152 38.487 -0.044 0.000 0.986 379 N HN 0.332 nan 8.380 nan 0.000 0.428 380 R N 0.391 120.718 120.500 -0.289 0.000 2.057 380 R HA 0.066 4.427 4.340 0.034 0.000 0.229 380 R C 0.902 177.113 176.300 -0.149 0.000 1.136 380 R CA 1.490 57.405 56.100 -0.308 0.000 0.952 380 R CB 0.198 30.111 30.300 -0.646 0.000 0.848 380 R HN 0.079 nan 8.270 nan 0.000 0.430 381 S N -1.630 113.995 115.700 -0.125 0.000 2.679 381 S HA 0.270 4.761 4.470 0.034 0.000 0.258 381 S C 0.390 175.024 174.600 0.057 0.000 1.068 381 S CA -0.160 58.023 58.200 -0.028 0.000 1.115 381 S CB 1.611 64.787 63.200 -0.040 0.000 1.078 381 S HN 0.504 nan 8.310 nan 0.000 0.603 382 G N 1.393 110.212 108.800 0.031 0.000 2.882 382 G HA2 0.623 4.603 3.960 0.034 0.000 0.164 382 G HA3 0.623 4.603 3.960 0.034 0.000 0.164 382 G C -0.816 174.228 174.900 0.239 0.000 1.429 382 G CA -0.582 44.581 45.100 0.105 0.000 1.059 382 G HN 0.447 nan 8.290 nan 0.000 0.581 383 W N -1.468 119.917 121.300 0.142 0.000 3.059 383 W HA 0.597 5.278 4.660 0.036 0.000 0.329 383 W C -1.033 175.533 176.519 0.080 0.000 1.246 383 W CA -0.554 56.841 57.345 0.084 0.000 1.190 383 W CB 0.665 30.162 29.460 0.061 0.000 1.423 383 W HN 0.952 nan 8.180 nan 0.000 0.571 384 S N 0.650 116.631 115.700 0.468 0.000 2.569 384 S HA 0.718 5.209 4.470 0.034 0.000 0.280 384 S C -1.233 173.571 174.600 0.340 0.000 1.111 384 S CA -0.760 57.636 58.200 0.328 0.000 0.887 384 S CB 3.253 66.519 63.200 0.109 0.000 1.095 384 S HN 0.436 nan 8.310 nan 0.000 0.476 385 E N 0.230 120.584 120.200 0.255 0.000 2.314 385 E HA 0.678 5.048 4.350 0.034 0.000 0.272 385 E C 0.376 176.936 176.600 -0.067 0.000 0.884 385 E CA 0.064 56.519 56.400 0.092 0.000 0.753 385 E CB 1.507 31.299 29.700 0.153 0.000 1.213 385 E HN 1.393 nan 8.360 nan 0.000 0.432 386 G N 2.092 110.706 108.800 -0.310 0.000 2.681 386 G HA2 -0.149 3.832 3.960 0.034 0.000 0.220 386 G HA3 -0.149 3.832 3.960 0.034 0.000 0.220 386 G C -1.042 173.335 174.900 -0.872 0.000 1.353 386 G CA -0.270 44.500 45.100 -0.551 0.000 0.872 386 G HN 0.704 nan 8.290 nan 0.000 0.557 387 H N -1.762 117.299 119.070 -0.014 0.000 3.046 387 H HA 0.859 5.435 4.556 0.034 0.000 0.361 387 H C -0.006 175.297 175.328 -0.042 0.000 1.235 387 H CA 0.062 56.074 56.048 -0.060 0.000 1.146 387 H CB 1.814 31.487 29.762 -0.149 0.000 1.859 387 H HN 1.239 nan 8.280 nan 0.000 0.548 388 H N -0.608 118.574 119.070 0.187 0.000 2.913 388 H HA 0.022 4.598 4.556 0.035 0.000 0.209 388 H C -1.106 174.381 175.328 0.264 0.000 1.219 388 H CA -0.196 55.952 56.048 0.165 0.000 0.907 388 H CB 0.014 29.857 29.762 0.134 0.000 1.677 388 H HN 0.831 nan 8.280 nan 0.000 0.330 389 H N 0.000 119.179 119.070 0.182 0.000 2.539 389 H HA 0.000 4.577 4.556 0.035 0.000 0.296 389 H CA 0.000 56.096 56.048 0.080 0.000 1.023 389 H CB 0.000 29.802 29.762 0.067 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496