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 3ktd_1_D DATA FIRST_RESID 5 DATA SEQUENCE DISRPVCILG LGLIGGSLLR DLHAANHSVF GYNRSRSGAK SAVDEGFDVS DATA SEQUENCE ADLEATLQRA AAEDALIVLA VPXTAIDSLL DAVHTHAPNN GFTDVVSVKT DATA SEQUENCE AVYDAVKARN XQHRYVGSHP XAGTAXSGWS ASXDGLFKRA VWVVTFDQLF DATA SEQUENCE DGTDINSTWI SIWKDVVQXA LAVGAEVVPS RVGPHDAAAA RVSHLTHILA DATA SEQUENCE ETLAIVGDNG GALSLSLAAG SYRDSTRVAG TDPGLVRAXC ESNAGPLVKA DATA SEQUENCE LDEALAILHE AREGLTAEQP NIEQLADNGY RSRIRYEARS XXXXXXXXXX DATA SEQUENCE XXXXSSRPVL RLHPGTPNWE KQLIHAETLG ARIEVF 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.237 176.300 -0.106 0.000 2.045 5 D CA 0.000 54.006 54.000 0.010 0.000 0.868 5 D CB 0.000 40.899 40.800 0.165 0.000 0.688 6 I N 1.254 121.719 120.570 -0.176 0.000 2.395 6 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 6 I C 1.746 177.808 176.117 -0.090 0.000 1.023 6 I CA -0.405 60.780 61.300 -0.193 0.000 1.350 6 I CB 1.575 39.403 38.000 -0.287 0.000 1.409 6 I HN 0.577 nan 8.210 nan 0.000 0.507 7 S N 5.894 121.544 115.700 -0.083 0.000 2.406 7 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 7 S C 0.955 175.541 174.600 -0.025 0.000 1.020 7 S CA 0.366 58.540 58.200 -0.043 0.000 0.965 7 S CB 0.032 63.206 63.200 -0.044 0.000 0.798 7 S HN 0.642 nan 8.310 nan 0.000 0.488 8 R N 1.693 122.169 120.500 -0.040 0.000 2.720 8 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 8 R C -2.913 173.378 176.300 -0.015 0.000 0.991 8 R CA -2.548 53.544 56.100 -0.014 0.000 1.010 8 R CB 0.595 30.884 30.300 -0.019 0.000 1.141 8 R HN 0.223 nan 8.270 nan 0.000 0.494 9 P HA 0.083 nan 4.420 nan 0.000 0.279 9 P C -0.410 176.852 177.300 -0.064 0.000 1.239 9 P CA -0.304 62.813 63.100 0.029 0.000 0.789 9 P CB 0.889 32.673 31.700 0.141 0.000 0.933 10 V N 2.987 122.833 119.914 -0.113 0.000 2.775 10 V HA 0.105 4.225 4.120 -0.000 0.000 0.299 10 V C 0.748 176.602 176.094 -0.399 0.000 1.062 10 V CA 0.075 62.265 62.300 -0.183 0.000 1.063 10 V CB 1.187 32.930 31.823 -0.133 0.000 0.994 10 V HN 0.782 nan 8.190 nan 0.000 0.483 11 C N 7.007 126.065 119.300 -0.403 0.000 2.386 11 C HA 0.582 5.042 4.460 -0.000 0.000 0.318 11 C C -0.270 174.581 174.990 -0.233 0.000 1.128 11 C CA -0.713 57.934 59.018 -0.618 0.000 1.438 11 C CB -1.100 26.288 27.740 -0.587 0.000 1.987 11 C HN 0.783 nan 8.230 nan 0.000 0.426 12 I N 6.554 127.033 120.570 -0.152 0.000 2.301 12 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 12 I C -0.554 175.607 176.117 0.073 0.000 1.046 12 I CA -0.228 61.071 61.300 -0.003 0.000 1.282 12 I CB 0.972 38.990 38.000 0.030 0.000 1.409 12 I HN 0.381 nan 8.210 nan 0.000 0.484 13 L N 6.839 128.127 121.223 0.109 0.000 2.270 13 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 13 L C 0.501 177.495 176.870 0.207 0.000 1.059 13 L CA -0.173 54.788 54.840 0.202 0.000 0.839 13 L CB 0.324 42.460 42.059 0.128 0.000 1.221 13 L HN 0.801 nan 8.230 nan 0.000 0.431 14 G N 3.853 112.774 108.800 0.202 0.000 3.367 14 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 14 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 14 G C -0.790 174.161 174.900 0.085 0.000 1.146 14 G CA -0.997 44.169 45.100 0.110 0.000 0.913 14 G HN 0.391 nan 8.290 nan 0.000 0.554 15 L N 3.224 124.481 121.223 0.057 0.000 2.784 15 L HA 0.533 4.873 4.340 -0.000 0.000 0.241 15 L C 1.387 178.380 176.870 0.205 0.000 1.352 15 L CA 0.037 54.956 54.840 0.131 0.000 0.911 15 L CB 0.454 42.552 42.059 0.064 0.000 1.227 15 L HN 0.799 nan 8.230 nan 0.000 0.501 16 G N -0.234 108.649 108.800 0.137 0.000 2.882 16 G HA2 0.184 4.144 3.960 -0.000 0.000 0.164 16 G HA3 0.184 4.144 3.960 -0.000 0.000 0.164 16 G C 0.697 175.639 174.900 0.069 0.000 1.429 16 G CA -0.423 44.738 45.100 0.101 0.000 1.059 16 G HN 0.168 nan 8.290 nan 0.000 0.581 17 L N -0.055 121.186 121.223 0.030 0.000 2.012 17 L HA -0.057 4.284 4.340 -0.000 0.000 0.210 17 L C 2.595 179.486 176.870 0.035 0.000 1.073 17 L CA 1.631 56.468 54.840 -0.006 0.000 0.748 17 L CB -0.394 41.653 42.059 -0.019 0.000 0.891 17 L HN 0.381 nan 8.230 nan 0.000 0.431 18 I N -0.807 119.820 120.570 0.096 0.000 2.188 18 I HA -0.052 4.118 4.170 -0.000 0.000 0.237 18 I C 2.605 178.878 176.117 0.258 0.000 1.073 18 I CA 1.293 62.717 61.300 0.207 0.000 1.359 18 I CB -2.221 35.877 38.000 0.163 0.000 1.083 18 I HN 0.328 nan 8.210 nan 0.000 0.412 19 G N 1.107 110.018 108.800 0.184 0.000 2.514 19 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 19 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 19 G C 1.729 176.746 174.900 0.194 0.000 1.198 19 G CA 1.163 46.369 45.100 0.178 0.000 0.780 19 G HN 0.494 nan 8.290 nan 0.000 0.565 20 G N 0.255 109.179 108.800 0.207 0.000 2.418 20 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 20 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 20 G C 2.165 177.149 174.900 0.141 0.000 1.158 20 G CA 1.494 46.762 45.100 0.280 0.000 0.771 20 G HN 0.440 nan 8.290 nan 0.000 0.545 21 S N 0.183 115.944 115.700 0.102 0.000 2.368 21 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 21 S C 2.178 176.964 174.600 0.310 0.000 1.030 21 S CA 1.060 59.318 58.200 0.096 0.000 0.999 21 S CB -0.312 62.857 63.200 -0.052 0.000 0.844 21 S HN 0.242 nan 8.310 nan 0.000 0.459 22 L N 1.819 123.314 121.223 0.454 0.000 2.012 22 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 22 L C 2.106 179.127 176.870 0.252 0.000 1.073 22 L CA 1.560 56.651 54.840 0.418 0.000 0.748 22 L CB -0.921 41.312 42.059 0.290 0.000 0.891 22 L HN 0.305 nan 8.230 nan 0.000 0.431 23 L N -0.455 120.883 121.223 0.191 0.000 2.042 23 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 23 L C 2.684 179.683 176.870 0.215 0.000 1.076 23 L CA 1.764 56.696 54.840 0.154 0.000 0.749 23 L CB -0.558 41.535 42.059 0.057 0.000 0.893 23 L HN 0.256 nan 8.230 nan 0.000 0.432 24 R N -0.605 119.999 120.500 0.173 0.000 2.066 24 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 24 R C 1.941 178.425 176.300 0.307 0.000 1.131 24 R CA 1.572 57.828 56.100 0.260 0.000 0.955 24 R CB -0.516 29.868 30.300 0.141 0.000 0.851 24 R HN 0.412 nan 8.270 nan 0.000 0.432 25 D N 0.599 121.155 120.400 0.261 0.000 2.178 25 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 25 D C 1.954 178.392 176.300 0.231 0.000 0.974 25 D CA 0.931 55.077 54.000 0.243 0.000 0.841 25 D CB -0.038 40.933 40.800 0.285 0.000 0.953 25 D HN 0.178 nan 8.370 nan 0.000 0.478 26 L N -0.350 121.015 121.223 0.238 0.000 2.072 26 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 26 L C 2.405 179.430 176.870 0.258 0.000 1.079 26 L CA 0.975 55.951 54.840 0.227 0.000 0.752 26 L CB -0.471 41.688 42.059 0.166 0.000 0.906 26 L HN 0.126 nan 8.230 nan 0.000 0.436 27 H N 0.221 119.427 119.070 0.226 0.000 2.321 27 H HA -0.135 4.421 4.556 0.000 0.000 0.300 27 H C 2.189 177.604 175.328 0.145 0.000 1.087 27 H CA 1.773 57.952 56.048 0.219 0.000 1.319 27 H CB 0.139 30.124 29.762 0.371 0.000 1.379 27 H HN 0.272 nan 8.280 nan 0.000 0.501 28 A N 0.586 123.574 122.820 0.279 0.000 1.933 28 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 28 A C 2.440 180.058 177.584 0.057 0.000 1.175 28 A CA 1.460 53.592 52.037 0.157 0.000 0.628 28 A CB -1.120 17.989 19.000 0.182 0.000 0.814 28 A HN 0.599 nan 8.150 nan 0.000 0.444 29 A N -1.423 121.443 122.820 0.078 0.000 2.209 29 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 29 A C 1.099 178.594 177.584 -0.148 0.000 1.158 29 A CA 0.895 52.941 52.037 0.016 0.000 0.742 29 A CB -0.509 18.582 19.000 0.151 0.000 0.790 29 A HN 0.634 nan 8.150 nan 0.000 0.472 30 N N -0.715 117.910 118.700 -0.125 0.000 2.815 30 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 30 N C -0.662 174.707 175.510 -0.236 0.000 1.114 30 N CA 0.736 53.664 53.050 -0.202 0.000 0.717 30 N CB -1.683 36.684 38.487 -0.200 0.000 1.074 30 N HN 0.795 nan 8.380 nan 0.000 0.555 31 H N -0.173 118.880 119.070 -0.030 0.000 2.495 31 H HA 0.346 4.902 4.556 -0.000 0.000 0.350 31 H C 0.283 175.618 175.328 0.011 0.000 1.202 31 H CA 0.108 56.147 56.048 -0.016 0.000 1.322 31 H CB 1.177 30.926 29.762 -0.022 0.000 1.544 31 H HN 0.088 nan 8.280 nan 0.000 0.565 32 S N 1.089 116.888 115.700 0.166 0.000 2.528 32 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 32 S C -0.855 173.835 174.600 0.151 0.000 1.297 32 S CA -0.427 57.858 58.200 0.142 0.000 1.052 32 S CB -0.060 63.216 63.200 0.127 0.000 0.917 32 S HN 0.418 nan 8.310 nan 0.000 0.492 33 V N 7.239 127.273 119.914 0.199 0.000 2.903 33 V HA 0.681 4.801 4.120 -0.000 0.000 0.289 33 V C -1.566 174.679 176.094 0.251 0.000 1.355 33 V CA -0.764 61.621 62.300 0.142 0.000 0.953 33 V CB 1.304 33.203 31.823 0.127 0.000 1.102 33 V HN 0.888 nan 8.190 nan 0.000 0.435 34 F N 4.417 124.431 119.950 0.107 0.000 2.691 34 F HA 1.106 5.633 4.527 -0.000 0.000 0.334 34 F C 0.137 175.986 175.800 0.081 0.000 1.107 34 F CA -0.378 57.680 58.000 0.096 0.000 0.991 34 F CB 1.596 40.641 39.000 0.076 0.000 1.400 34 F HN 0.891 nan 8.300 nan 0.000 0.503 35 G N -0.653 108.308 108.800 0.267 0.000 2.606 35 G HA2 0.486 4.446 3.960 -0.000 0.000 0.300 35 G HA3 0.486 4.446 3.960 -0.000 0.000 0.300 35 G C -2.803 172.227 174.900 0.217 0.000 1.360 35 G CA -0.818 44.369 45.100 0.146 0.000 0.783 35 G HN 1.124 nan 8.290 nan 0.000 0.484 36 Y N 0.786 121.097 120.300 0.020 0.000 2.470 36 Y HA 0.744 5.294 4.550 -0.000 0.000 0.341 36 Y C -1.481 174.405 175.900 -0.024 0.000 1.021 36 Y CA -1.206 56.896 58.100 0.004 0.000 1.025 36 Y CB 2.450 40.927 38.460 0.028 0.000 1.266 36 Y HN 0.626 nan 8.280 nan 0.000 0.448 37 N N 4.697 122.898 118.700 -0.832 0.000 2.371 37 N HA 0.295 5.035 4.740 -0.000 0.000 0.291 37 N C 0.096 175.043 175.510 -0.939 0.000 1.053 37 N CA -0.685 51.907 53.050 -0.764 0.000 0.870 37 N CB 1.939 40.188 38.487 -0.396 0.000 1.503 37 N HN 0.966 nan 8.380 nan 0.000 0.485 38 R N 1.524 121.550 120.500 -0.790 0.000 2.152 38 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 38 R C 0.165 176.357 176.300 -0.180 0.000 1.117 38 R CA 0.667 56.550 56.100 -0.362 0.000 0.981 38 R CB -0.053 30.212 30.300 -0.057 0.000 0.870 38 R HN 0.489 nan 8.270 nan 0.000 0.451 39 S N 0.372 115.970 115.700 -0.170 0.000 2.488 39 S HA 0.074 4.544 4.470 -0.000 0.000 0.278 39 S C 0.931 175.467 174.600 -0.106 0.000 1.259 39 S CA -0.405 57.738 58.200 -0.095 0.000 1.061 39 S CB 0.711 63.876 63.200 -0.058 0.000 0.910 39 S HN 0.293 nan 8.310 nan 0.000 0.491 40 R N 2.992 123.454 120.500 -0.064 0.000 2.115 40 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 40 R C 2.303 178.572 176.300 -0.052 0.000 1.100 40 R CA 1.479 57.546 56.100 -0.055 0.000 0.980 40 R CB -0.420 29.864 30.300 -0.027 0.000 0.875 40 R HN 0.626 nan 8.270 nan 0.000 0.445 41 S N 0.579 116.259 115.700 -0.033 0.000 2.356 41 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 41 S C 2.152 176.735 174.600 -0.028 0.000 1.032 41 S CA 1.289 59.480 58.200 -0.014 0.000 1.005 41 S CB -0.626 62.579 63.200 0.009 0.000 0.867 41 S HN 0.578 nan 8.310 nan 0.000 0.449 42 G N 1.870 110.639 108.800 -0.050 0.000 2.459 42 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 42 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 42 G C 1.608 176.329 174.900 -0.298 0.000 1.183 42 G CA 1.121 46.154 45.100 -0.111 0.000 0.776 42 G HN 0.606 nan 8.290 nan 0.000 0.552 43 A N 1.084 123.754 122.820 -0.250 0.000 1.849 43 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 43 A C 2.234 179.700 177.584 -0.196 0.000 1.202 43 A CA 2.787 54.673 52.037 -0.252 0.000 0.629 43 A CB -0.704 18.201 19.000 -0.159 0.000 0.834 43 A HN 0.368 nan 8.150 nan 0.000 0.447 44 K N 0.080 120.415 120.400 -0.109 0.000 2.052 44 K HA -0.168 4.152 4.320 -0.000 0.000 0.215 44 K C 2.221 178.798 176.600 -0.038 0.000 1.053 44 K CA 2.289 58.543 56.287 -0.055 0.000 0.934 44 K CB -0.730 31.755 32.500 -0.025 0.000 0.717 44 K HN 0.401 nan 8.250 nan 0.000 0.450 45 S N -0.227 115.456 115.700 -0.028 0.000 2.387 45 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 45 S C 1.903 176.567 174.600 0.107 0.000 1.035 45 S CA 1.239 59.488 58.200 0.082 0.000 1.014 45 S CB -0.467 62.859 63.200 0.209 0.000 0.836 45 S HN 0.549 nan 8.310 nan 0.000 0.466 46 A N 0.935 123.634 122.820 -0.201 0.000 1.855 46 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 46 A C 2.323 179.953 177.584 0.077 0.000 1.195 46 A CA 1.207 53.121 52.037 -0.205 0.000 0.610 46 A CB -0.890 17.569 19.000 -0.902 0.000 0.837 46 A HN 0.320 nan 8.150 nan 0.000 0.444 47 V N 1.126 121.026 119.914 -0.023 0.000 2.324 47 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 47 V C 2.105 178.217 176.094 0.029 0.000 1.060 47 V CA 2.424 64.733 62.300 0.014 0.000 1.042 47 V CB -0.898 30.918 31.823 -0.013 0.000 0.650 47 V HN 0.496 nan 8.190 nan 0.000 0.450 48 D N -0.386 120.037 120.400 0.039 0.000 2.178 48 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 48 D C 2.125 178.454 176.300 0.049 0.000 0.974 48 D CA 1.183 55.207 54.000 0.040 0.000 0.841 48 D CB -0.183 40.646 40.800 0.048 0.000 0.953 48 D HN 0.591 nan 8.370 nan 0.000 0.478 49 E N -0.311 119.956 120.200 0.112 0.000 2.511 49 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 49 E C 0.696 177.204 176.600 -0.154 0.000 1.066 49 E CA 0.503 56.961 56.400 0.097 0.000 0.871 49 E CB -0.005 29.910 29.700 0.358 0.000 0.863 49 E HN 0.275 nan 8.360 nan 0.000 0.520 50 G N -0.128 108.578 108.800 -0.157 0.000 2.131 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 50 G C -0.223 174.401 174.900 -0.459 0.000 1.000 50 G CA -0.022 44.909 45.100 -0.283 0.000 0.680 50 G HN 0.154 nan 8.290 nan 0.000 0.514 51 F N 0.132 120.026 119.950 -0.093 0.000 2.457 51 F HA 0.632 5.159 4.527 0.000 0.000 0.330 51 F C 0.531 176.310 175.800 -0.034 0.000 1.069 51 F CA -1.131 56.806 58.000 -0.105 0.000 1.009 51 F CB 1.135 40.059 39.000 -0.127 0.000 1.276 51 F HN -0.048 nan 8.300 nan 0.000 0.492 52 D N 1.673 122.218 120.400 0.242 0.000 2.505 52 D HA 0.354 4.994 4.640 -0.000 0.000 0.242 52 D C -1.296 175.095 176.300 0.152 0.000 1.136 52 D CA 0.130 54.232 54.000 0.170 0.000 0.954 52 D CB 0.293 41.218 40.800 0.208 0.000 1.002 52 D HN 0.147 nan 8.370 nan 0.000 0.512 53 V N 1.643 121.592 119.914 0.058 0.000 2.604 53 V HA 0.528 4.648 4.120 -0.000 0.000 0.305 53 V C 0.189 176.278 176.094 -0.007 0.000 1.043 53 V CA -0.737 61.559 62.300 -0.007 0.000 0.888 53 V CB 1.878 33.585 31.823 -0.194 0.000 0.995 53 V HN 0.375 nan 8.190 nan 0.000 0.429 54 S N 2.319 118.043 115.700 0.041 0.000 2.677 54 S HA 0.834 5.304 4.470 -0.000 0.000 0.304 54 S C 0.357 174.990 174.600 0.055 0.000 1.108 54 S CA 0.233 58.465 58.200 0.053 0.000 0.944 54 S CB 2.034 65.292 63.200 0.097 0.000 1.127 54 S HN 1.064 nan 8.310 nan 0.000 0.511 55 A N 1.285 124.145 122.820 0.068 0.000 2.589 55 A HA 0.351 4.671 4.320 -0.000 0.000 0.283 55 A C -0.230 177.510 177.584 0.260 0.000 1.187 55 A CA -0.165 51.911 52.037 0.065 0.000 0.957 55 A CB -0.011 18.962 19.000 -0.044 0.000 1.175 55 A HN 0.626 nan 8.150 nan 0.000 0.532 56 D N 0.807 121.350 120.400 0.239 0.000 2.479 56 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 56 D C 1.045 177.362 176.300 0.028 0.000 1.119 56 D CA -0.481 53.591 54.000 0.121 0.000 0.922 56 D CB 0.601 41.424 40.800 0.039 0.000 1.014 56 D HN 0.088 nan 8.370 nan 0.000 0.510 57 L N 3.764 124.907 121.223 -0.133 0.000 1.997 57 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 57 L C 1.917 178.573 176.870 -0.357 0.000 1.074 57 L CA 2.111 56.571 54.840 -0.633 0.000 0.763 57 L CB -0.550 41.060 42.059 -0.749 0.000 0.890 57 L HN 0.511 nan 8.230 nan 0.000 0.434 58 E N -0.970 119.054 120.200 -0.293 0.000 2.085 58 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 58 E C 2.026 178.434 176.600 -0.320 0.000 0.994 58 E CA 1.326 57.475 56.400 -0.419 0.000 0.801 58 E CB -0.197 29.289 29.700 -0.356 0.000 0.743 58 E HN 0.669 nan 8.360 nan 0.000 0.453 59 A N 0.085 122.801 122.820 -0.173 0.000 1.898 59 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 59 A C 2.353 179.894 177.584 -0.072 0.000 1.181 59 A CA 1.812 53.786 52.037 -0.105 0.000 0.620 59 A CB -0.791 18.172 19.000 -0.062 0.000 0.819 59 A HN 0.306 nan 8.150 nan 0.000 0.442 60 T N 0.697 115.226 114.554 -0.041 0.000 2.759 60 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 60 T C 1.786 176.545 174.700 0.100 0.000 1.042 60 T CA 1.553 63.691 62.100 0.063 0.000 1.140 60 T CB -0.384 68.560 68.868 0.127 0.000 0.864 60 T HN 0.373 nan 8.240 nan 0.000 0.455 61 L N 0.525 121.741 121.223 -0.011 0.000 2.044 61 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 61 L C 2.950 179.851 176.870 0.052 0.000 1.075 61 L CA 1.272 56.126 54.840 0.024 0.000 0.747 61 L CB -0.613 41.431 42.059 -0.025 0.000 0.903 61 L HN 0.235 nan 8.230 nan 0.000 0.435 62 Q N -0.276 119.522 119.800 -0.004 0.000 2.197 62 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 62 Q C 2.316 178.331 176.000 0.025 0.000 0.984 62 Q CA 1.641 57.457 55.803 0.022 0.000 0.869 62 Q CB -0.151 28.581 28.738 -0.011 0.000 0.906 62 Q HN 0.375 nan 8.270 nan 0.000 0.426 63 R N 0.209 120.713 120.500 0.007 0.000 2.062 63 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 63 R C 2.227 178.587 176.300 0.101 0.000 1.136 63 R CA 1.195 57.278 56.100 -0.029 0.000 0.948 63 R CB -0.289 29.896 30.300 -0.191 0.000 0.845 63 R HN 0.213 nan 8.270 nan 0.000 0.430 64 A N 1.079 124.051 122.820 0.254 0.000 1.892 64 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 64 A C 2.400 180.089 177.584 0.175 0.000 1.188 64 A CA 2.086 54.316 52.037 0.323 0.000 0.631 64 A CB -1.063 18.080 19.000 0.237 0.000 0.822 64 A HN 0.597 nan 8.150 nan 0.000 0.447 65 A N -0.187 122.705 122.820 0.120 0.000 1.849 65 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 65 A C 2.571 180.200 177.584 0.075 0.000 1.202 65 A CA 2.769 54.859 52.037 0.088 0.000 0.629 65 A CB -1.312 17.733 19.000 0.075 0.000 0.834 65 A HN 1.293 nan 8.150 nan 0.000 0.447 66 A N -1.167 121.689 122.820 0.061 0.000 2.019 66 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 66 A C 1.939 179.554 177.584 0.052 0.000 1.164 66 A CA 1.869 53.932 52.037 0.043 0.000 0.644 66 A CB -0.399 18.614 19.000 0.021 0.000 0.805 66 A HN 0.674 nan 8.150 nan 0.000 0.449 67 E N -1.692 118.555 120.200 0.080 0.000 2.474 67 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 67 E C 0.128 176.791 176.600 0.105 0.000 1.041 67 E CA 0.469 56.928 56.400 0.098 0.000 0.874 67 E CB 0.161 29.949 29.700 0.147 0.000 0.914 67 E HN 0.425 nan 8.360 nan 0.000 0.498 68 D N -0.789 119.670 120.400 0.100 0.000 3.076 68 D HA -0.224 4.416 4.640 -0.000 0.000 0.218 68 D C -0.330 176.020 176.300 0.084 0.000 1.156 68 D CA 0.731 54.781 54.000 0.083 0.000 0.921 68 D CB -1.226 39.610 40.800 0.060 0.000 1.113 68 D HN 0.337 nan 8.370 nan 0.000 0.418 69 A N -0.252 122.637 122.820 0.114 0.000 2.555 69 A HA 0.317 4.637 4.320 -0.000 0.000 0.233 69 A C 0.384 177.981 177.584 0.022 0.000 1.060 69 A CA 0.185 52.258 52.037 0.061 0.000 0.759 69 A CB 0.228 19.253 19.000 0.042 0.000 0.995 69 A HN 0.635 nan 8.150 nan 0.000 0.506 70 L N 3.377 124.587 121.223 -0.023 0.000 2.418 70 L HA 0.366 4.706 4.340 -0.000 0.000 0.274 70 L C -0.181 176.682 176.870 -0.010 0.000 1.135 70 L CA 0.349 55.180 54.840 -0.015 0.000 0.870 70 L CB -0.191 41.827 42.059 -0.068 0.000 1.154 70 L HN 0.484 nan 8.230 nan 0.000 0.462 71 I N 6.278 126.895 120.570 0.078 0.000 2.325 71 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 71 I C -0.401 175.803 176.117 0.144 0.000 1.019 71 I CA -0.618 60.735 61.300 0.088 0.000 1.302 71 I CB 1.187 39.259 38.000 0.121 0.000 1.401 71 I HN 0.300 nan 8.210 nan 0.000 0.485 72 V N 7.642 127.608 119.914 0.086 0.000 2.427 72 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 72 V C 0.200 176.377 176.094 0.138 0.000 1.034 72 V CA -0.624 61.754 62.300 0.129 0.000 0.893 72 V CB 1.708 33.590 31.823 0.099 0.000 0.982 72 V HN 0.469 nan 8.190 nan 0.000 0.452 73 L N 4.638 125.968 121.223 0.178 0.000 2.287 73 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 73 L C 0.603 177.555 176.870 0.137 0.000 1.055 73 L CA -0.346 54.584 54.840 0.150 0.000 0.863 73 L CB 1.056 43.210 42.059 0.159 0.000 1.245 73 L HN 0.733 nan 8.230 nan 0.000 0.432 74 A N 4.220 127.115 122.820 0.125 0.000 3.293 74 A HA 0.532 4.852 4.320 -0.000 0.000 0.282 74 A C 0.146 177.790 177.584 0.100 0.000 1.394 74 A CA -0.395 51.710 52.037 0.113 0.000 1.118 74 A CB -0.073 19.000 19.000 0.121 0.000 1.133 74 A HN 0.482 nan 8.150 nan 0.000 0.627 75 V N -2.731 117.239 119.914 0.092 0.000 3.113 75 V HA 0.836 4.956 4.120 -0.000 0.000 0.316 75 V C -2.795 173.334 176.094 0.058 0.000 1.125 75 V CA -2.261 60.086 62.300 0.077 0.000 1.026 75 V CB 1.028 32.902 31.823 0.086 0.000 1.080 75 V HN 0.302 nan 8.190 nan 0.000 0.444 79 A N 0.952 123.784 122.820 0.020 0.000 2.288 79 A HA 0.555 4.875 4.320 -0.000 0.000 0.216 79 A C 1.951 179.550 177.584 0.025 0.000 1.199 79 A CA 0.068 52.121 52.037 0.028 0.000 0.891 79 A CB -0.317 18.709 19.000 0.044 0.000 0.923 79 A HN 0.382 nan 8.150 nan 0.000 0.500 80 I N 1.062 121.645 120.570 0.023 0.000 2.163 80 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 80 I C 1.770 177.888 176.117 0.000 0.000 1.085 80 I CA 1.746 63.059 61.300 0.021 0.000 1.347 80 I CB -1.220 36.796 38.000 0.027 0.000 1.044 80 I HN 0.259 nan 8.210 nan 0.000 0.408 81 D N 0.951 121.347 120.400 -0.006 0.000 2.116 81 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 81 D C 2.361 178.648 176.300 -0.023 0.000 0.998 81 D CA 1.972 55.960 54.000 -0.019 0.000 0.836 81 D CB -0.224 40.564 40.800 -0.019 0.000 0.951 81 D HN 0.378 nan 8.370 nan 0.000 0.449 82 S N -0.167 115.525 115.700 -0.013 0.000 2.423 82 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 82 S C 1.981 176.571 174.600 -0.016 0.000 1.014 82 S CA 0.341 58.534 58.200 -0.012 0.000 0.965 82 S CB -0.243 62.957 63.200 0.000 0.000 0.785 82 S HN 0.127 nan 8.310 nan 0.000 0.495 83 L N 0.949 122.162 121.223 -0.016 0.000 2.072 83 L HA 0.159 4.499 4.340 -0.000 0.000 0.205 83 L C 2.486 179.314 176.870 -0.071 0.000 1.079 83 L CA 1.230 56.051 54.840 -0.032 0.000 0.752 83 L CB -1.195 40.859 42.059 -0.008 0.000 0.906 83 L HN 0.387 nan 8.230 nan 0.000 0.436 84 L N -0.486 120.690 121.223 -0.078 0.000 2.083 84 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 84 L C 2.289 179.114 176.870 -0.076 0.000 1.083 84 L CA 1.109 55.875 54.840 -0.124 0.000 0.752 84 L CB -0.541 41.469 42.059 -0.082 0.000 0.899 84 L HN 0.265 nan 8.230 nan 0.000 0.433 85 D N 0.254 120.624 120.400 -0.050 0.000 2.117 85 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 85 D C 2.247 178.544 176.300 -0.006 0.000 0.987 85 D CA 1.568 55.544 54.000 -0.040 0.000 0.829 85 D CB -0.069 40.700 40.800 -0.051 0.000 0.961 85 D HN 0.331 nan 8.370 nan 0.000 0.460 86 A N 0.773 123.591 122.820 -0.004 0.000 1.902 86 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 86 A C 2.571 180.188 177.584 0.056 0.000 1.181 86 A CA 1.309 53.375 52.037 0.048 0.000 0.623 86 A CB -0.730 18.276 19.000 0.010 0.000 0.818 86 A HN 0.152 nan 8.150 nan 0.000 0.443 87 V N -0.721 119.170 119.914 -0.037 0.000 2.307 87 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 87 V C 2.407 178.476 176.094 -0.041 0.000 1.045 87 V CA 2.389 64.638 62.300 -0.086 0.000 1.024 87 V CB -1.067 30.576 31.823 -0.299 0.000 0.651 87 V HN 0.848 nan 8.190 nan 0.000 0.449 88 H N 0.509 119.508 119.070 -0.119 0.000 2.319 88 H HA -0.197 4.359 4.556 0.000 0.000 0.297 88 H C 2.355 177.636 175.328 -0.079 0.000 1.097 88 H CA 2.420 58.424 56.048 -0.073 0.000 1.285 88 H CB -0.049 29.676 29.762 -0.062 0.000 1.368 88 H HN 0.417 nan 8.280 nan 0.000 0.495 89 T N -1.286 113.311 114.554 0.071 0.000 2.777 89 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 89 T C 1.249 175.776 174.700 -0.288 0.000 1.040 89 T CA 1.847 63.865 62.100 -0.137 0.000 1.141 89 T CB -0.215 68.458 68.868 -0.326 0.000 0.868 89 T HN 0.597 nan 8.240 nan 0.000 0.444 90 H N -0.228 118.843 119.070 0.002 0.000 2.750 90 H HA 0.620 5.176 4.556 -0.000 0.000 0.263 90 H C 0.836 176.159 175.328 -0.008 0.000 0.964 90 H CA 0.325 56.368 56.048 -0.008 0.000 1.205 90 H CB 0.636 30.386 29.762 -0.020 0.000 1.454 90 H HN 0.303 nan 8.280 nan 0.000 0.503 91 A N 0.978 123.841 122.820 0.071 0.000 3.453 91 A HA 0.235 4.555 4.320 -0.000 0.000 0.262 91 A C -2.028 175.564 177.584 0.012 0.000 1.026 91 A CA -0.914 51.153 52.037 0.050 0.000 0.938 91 A CB 0.458 19.498 19.000 0.067 0.000 1.246 91 A HN 0.027 nan 8.150 nan 0.000 0.546 92 P HA -0.122 nan 4.420 nan 0.000 0.219 92 P C 0.958 178.258 177.300 0.000 0.000 1.150 92 P CA 1.229 64.270 63.100 -0.098 0.000 0.814 92 P CB 0.311 31.904 31.700 -0.179 0.000 0.787 93 N N -0.381 118.337 118.700 0.030 0.000 2.446 93 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 93 N C 0.123 175.696 175.510 0.106 0.000 1.054 93 N CA 0.136 53.224 53.050 0.063 0.000 0.905 93 N CB -0.760 37.754 38.487 0.045 0.000 0.973 93 N HN 0.013 nan 8.380 nan 0.000 0.448 94 N N -0.366 118.407 118.700 0.121 0.000 2.518 94 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 94 N C 0.074 175.729 175.510 0.242 0.000 1.196 94 N CA 0.169 53.309 53.050 0.151 0.000 0.947 94 N CB 0.951 39.520 38.487 0.137 0.000 1.098 94 N HN 0.151 nan 8.380 nan 0.000 0.450 95 G N 0.496 109.405 108.800 0.181 0.000 2.432 95 G HA2 0.486 4.446 3.960 -0.000 0.000 0.257 95 G HA3 0.486 4.446 3.960 -0.000 0.000 0.257 95 G C -0.748 174.304 174.900 0.253 0.000 1.238 95 G CA -0.296 44.900 45.100 0.160 0.000 0.838 95 G HN 0.523 nan 8.290 nan 0.000 0.547 96 F N -0.460 119.550 119.950 0.099 0.000 2.664 96 F HA 0.879 5.406 4.527 0.000 0.000 0.317 96 F C -0.504 175.383 175.800 0.146 0.000 1.108 96 F CA -1.315 56.755 58.000 0.115 0.000 0.957 96 F CB 1.948 41.039 39.000 0.151 0.000 1.365 96 F HN 0.629 nan 8.300 nan 0.000 0.475 97 T N 0.314 115.040 114.554 0.287 0.000 2.868 97 T HA 0.424 4.774 4.350 -0.000 0.000 0.306 97 T C -1.997 172.912 174.700 0.349 0.000 1.224 97 T CA -0.481 61.723 62.100 0.173 0.000 1.012 97 T CB 1.590 70.475 68.868 0.028 0.000 1.221 97 T HN 1.049 nan 8.240 nan 0.000 0.499 98 D N 0.390 120.994 120.400 0.340 0.000 2.525 98 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 98 D C 0.480 176.889 176.300 0.183 0.000 1.072 98 D CA -0.549 53.623 54.000 0.286 0.000 1.067 98 D CB 1.560 42.553 40.800 0.322 0.000 1.282 98 D HN 0.654 nan 8.370 nan 0.000 0.587 99 V N -2.769 117.220 119.914 0.125 0.000 3.261 99 V HA 0.251 4.371 4.120 -0.000 0.000 0.330 99 V C -0.012 176.107 176.094 0.043 0.000 1.461 99 V CA -0.551 61.781 62.300 0.053 0.000 1.127 99 V CB 0.026 31.860 31.823 0.018 0.000 1.044 99 V HN 0.328 nan 8.190 nan 0.000 0.499 100 V N 2.632 122.562 119.914 0.028 0.000 2.740 100 V HA 0.161 4.281 4.120 -0.000 0.000 0.303 100 V C 2.082 178.048 176.094 -0.213 0.000 1.054 100 V CA 1.217 63.496 62.300 -0.035 0.000 1.106 100 V CB 1.337 33.157 31.823 -0.005 0.000 0.957 100 V HN 0.776 nan 8.190 nan 0.000 0.486 101 S N 2.892 118.420 115.700 -0.288 0.000 2.474 101 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 101 S C 0.440 174.812 174.600 -0.380 0.000 0.997 101 S CA 0.224 58.005 58.200 -0.697 0.000 0.949 101 S CB -0.111 62.972 63.200 -0.194 0.000 0.766 101 S HN 0.421 nan 8.310 nan 0.000 0.517 102 V N 1.762 121.593 119.914 -0.138 0.000 2.547 102 V HA 0.429 4.549 4.120 -0.000 0.000 0.299 102 V C 0.617 176.695 176.094 -0.028 0.000 1.040 102 V CA -0.726 61.579 62.300 0.009 0.000 0.913 102 V CB 1.931 33.758 31.823 0.007 0.000 0.992 102 V HN 0.150 nan 8.190 nan 0.000 0.449 103 K N 1.436 121.838 120.400 0.003 0.000 2.350 103 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 103 K C 1.833 178.479 176.600 0.077 0.000 1.084 103 K CA 0.529 56.796 56.287 -0.033 0.000 0.967 103 K CB 0.400 32.754 32.500 -0.244 0.000 0.950 103 K HN 0.706 nan 8.250 nan 0.000 0.512 104 T N 1.741 116.352 114.554 0.093 0.000 2.701 104 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 104 T C 1.949 176.718 174.700 0.115 0.000 1.040 104 T CA 1.574 63.748 62.100 0.124 0.000 1.147 104 T CB -0.175 68.751 68.868 0.097 0.000 0.865 104 T HN 0.261 nan 8.240 nan 0.000 0.426 105 A N 0.988 123.849 122.820 0.068 0.000 1.948 105 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 105 A C 2.562 180.170 177.584 0.040 0.000 1.177 105 A CA 1.581 53.642 52.037 0.039 0.000 0.636 105 A CB -1.046 17.964 19.000 0.017 0.000 0.815 105 A HN 0.373 nan 8.150 nan 0.000 0.449 106 V N -1.734 118.219 119.914 0.065 0.000 2.307 106 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 106 V C 2.333 178.438 176.094 0.019 0.000 1.045 106 V CA 1.956 64.283 62.300 0.045 0.000 1.024 106 V CB -1.033 30.850 31.823 0.101 0.000 0.651 106 V HN 0.671 nan 8.190 nan 0.000 0.449 107 Y N 1.608 121.896 120.300 -0.021 0.000 2.145 107 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 107 Y C 2.400 178.279 175.900 -0.035 0.000 1.145 107 Y CA 1.690 59.786 58.100 -0.007 0.000 1.148 107 Y CB -0.604 37.933 38.460 0.129 0.000 0.981 107 Y HN 0.336 nan 8.280 nan 0.000 0.507 108 D N -0.111 120.279 120.400 -0.016 0.000 2.116 108 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 108 D C 2.295 178.526 176.300 -0.114 0.000 0.998 108 D CA 1.705 55.645 54.000 -0.099 0.000 0.836 108 D CB -0.645 40.138 40.800 -0.029 0.000 0.951 108 D HN 0.452 nan 8.370 nan 0.000 0.449 109 A N 0.518 123.292 122.820 -0.078 0.000 1.877 109 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 109 A C 2.585 180.115 177.584 -0.089 0.000 1.186 109 A CA 1.315 53.309 52.037 -0.071 0.000 0.620 109 A CB -0.773 18.197 19.000 -0.050 0.000 0.822 109 A HN 0.152 nan 8.150 nan 0.000 0.443 110 V N 0.206 120.038 119.914 -0.137 0.000 2.332 110 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 110 V C 2.485 178.524 176.094 -0.091 0.000 1.055 110 V CA 2.434 64.666 62.300 -0.113 0.000 1.038 110 V CB -0.683 30.963 31.823 -0.295 0.000 0.651 110 V HN 0.546 nan 8.190 nan 0.000 0.450 111 K N 0.096 120.364 120.400 -0.220 0.000 2.026 111 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 111 K C 2.356 178.895 176.600 -0.101 0.000 1.048 111 K CA 1.381 57.543 56.287 -0.209 0.000 0.929 111 K CB -0.493 31.797 32.500 -0.350 0.000 0.713 111 K HN 0.453 nan 8.250 nan 0.000 0.439 112 A N 1.611 124.373 122.820 -0.097 0.000 1.958 112 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 112 A C 1.810 179.370 177.584 -0.040 0.000 1.178 112 A CA 1.623 53.623 52.037 -0.063 0.000 0.642 112 A CB -0.379 18.584 19.000 -0.061 0.000 0.816 112 A HN 0.261 nan 8.150 nan 0.000 0.453 113 R N -0.930 119.556 120.500 -0.022 0.000 2.388 113 R HA 0.221 4.561 4.340 -0.000 0.000 0.247 113 R C -0.172 176.185 176.300 0.096 0.000 0.931 113 R CA 0.138 56.240 56.100 0.002 0.000 1.082 113 R CB -0.269 30.032 30.300 0.001 0.000 1.135 113 R HN 0.704 nan 8.270 nan 0.000 0.525 117 H N 1.126 120.328 119.070 0.221 0.000 2.521 117 H HA 0.216 4.772 4.556 -0.000 0.000 0.286 117 H C 1.236 176.784 175.328 0.367 0.000 1.034 117 H CA 1.613 57.796 56.048 0.225 0.000 1.278 117 H CB 0.438 30.290 29.762 0.151 0.000 1.386 117 H HN 0.074 nan 8.280 nan 0.000 0.567 118 R N -0.513 120.242 120.500 0.424 0.000 2.535 118 R HA 0.088 4.428 4.340 -0.000 0.000 0.323 118 R C -0.865 175.427 176.300 -0.012 0.000 0.979 118 R CA -0.183 56.097 56.100 0.299 0.000 1.120 118 R CB 0.285 30.795 30.300 0.349 0.000 1.306 118 R HN 0.239 nan 8.270 nan 0.000 0.540 119 Y N 0.825 121.043 120.300 -0.136 0.000 2.331 119 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 119 Y C -0.721 175.192 175.900 0.023 0.000 0.976 119 Y CA -1.006 56.793 58.100 -0.502 0.000 1.137 119 Y CB 1.238 39.486 38.460 -0.353 0.000 1.172 119 Y HN -0.314 nan 8.280 nan 0.000 0.478 120 V N 7.270 126.797 119.914 -0.646 0.000 2.326 120 V HA 0.472 4.592 4.120 -0.000 0.000 0.281 120 V C 0.605 176.223 176.094 -0.793 0.000 1.015 120 V CA -0.570 61.414 62.300 -0.526 0.000 0.823 120 V CB 0.957 32.564 31.823 -0.361 0.000 1.009 120 V HN 1.045 nan 8.190 nan 0.000 0.436 121 G N 3.720 111.901 108.800 -1.032 0.000 2.527 121 G HA2 0.532 4.492 3.960 -0.000 0.000 0.248 121 G HA3 0.532 4.492 3.960 -0.000 0.000 0.248 121 G C 0.032 174.857 174.900 -0.124 0.000 1.231 121 G CA 0.411 45.193 45.100 -0.530 0.000 0.838 121 G HN 0.967 nan 8.290 nan 0.000 0.570 122 S N -0.524 115.194 115.700 0.030 0.000 2.596 122 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 122 S C -1.201 173.446 174.600 0.078 0.000 1.155 122 S CA -0.932 57.340 58.200 0.121 0.000 0.827 122 S CB 2.084 65.485 63.200 0.334 0.000 1.130 122 S HN 1.120 nan 8.310 nan 0.000 0.467 123 H N 1.221 120.185 119.070 -0.177 0.000 3.287 123 H HA 0.425 4.981 4.556 0.000 0.000 0.330 123 H C -3.293 171.749 175.328 -0.476 0.000 1.064 123 H CA -1.550 54.333 56.048 -0.275 0.000 1.544 123 H CB 2.074 31.785 29.762 -0.086 0.000 1.918 123 H HN 0.572 nan 8.280 nan 0.000 0.477 127 G N -0.179 108.633 108.800 0.020 0.000 2.710 127 G HA2 0.342 4.302 3.960 -0.000 0.000 0.668 127 G HA3 0.342 4.302 3.960 -0.000 0.000 0.668 127 G C 0.233 175.158 174.900 0.042 0.000 1.320 127 G CA -0.088 45.033 45.100 0.035 0.000 0.860 127 G HN 2.185 nan 8.290 nan 0.000 0.538 128 T N -0.720 113.862 114.554 0.047 0.000 2.781 128 T HA 0.494 4.844 4.350 -0.000 0.000 0.270 128 T C 1.214 175.929 174.700 0.025 0.000 1.022 128 T CA 1.331 63.454 62.100 0.038 0.000 1.144 128 T CB 0.399 69.287 68.868 0.034 0.000 1.039 128 T HN 2.378 nan 8.240 nan 0.000 0.494 132 G N 0.097 108.916 108.800 0.030 0.000 2.735 132 G HA2 0.445 4.405 3.960 -0.000 0.000 0.301 132 G HA3 0.445 4.405 3.960 -0.000 0.000 0.301 132 G C 0.390 175.350 174.900 0.100 0.000 1.279 132 G CA -0.122 45.018 45.100 0.067 0.000 1.019 132 G HN 0.769 nan 8.290 nan 0.000 0.497 133 W N 0.698 121.968 121.300 -0.049 0.000 2.341 133 W HA -0.197 4.463 4.660 -0.000 0.000 0.283 133 W C 1.799 178.287 176.519 -0.052 0.000 1.215 133 W CA 1.764 59.072 57.345 -0.062 0.000 1.211 133 W CB -0.057 29.361 29.460 -0.070 0.000 1.131 133 W HN 0.504 nan 8.180 nan 0.000 0.552 134 S N 0.360 115.946 115.700 -0.190 0.000 2.515 134 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 134 S C 1.722 176.160 174.600 -0.271 0.000 0.987 134 S CA 0.778 58.801 58.200 -0.295 0.000 0.936 134 S CB -0.389 62.745 63.200 -0.110 0.000 0.766 134 S HN 0.258 nan 8.310 nan 0.000 0.528 135 A N 1.878 124.572 122.820 -0.210 0.000 2.218 135 A HA 0.353 4.673 4.320 -0.000 0.000 0.209 135 A C 1.493 178.948 177.584 -0.215 0.000 1.168 135 A CA 0.293 52.231 52.037 -0.165 0.000 0.804 135 A CB -0.538 18.408 19.000 -0.091 0.000 0.834 135 A HN 0.617 nan 8.150 nan 0.000 0.482 139 G N 0.561 109.366 108.800 0.007 0.000 2.221 139 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 139 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 139 G C 0.763 175.616 174.900 -0.078 0.000 1.041 139 G CA 0.473 45.577 45.100 0.006 0.000 0.807 139 G HN 0.489 nan 8.290 nan 0.000 0.502 140 L N -1.121 119.953 121.223 -0.249 0.000 2.141 140 L HA 0.313 4.653 4.340 -0.000 0.000 0.209 140 L C 2.118 178.730 176.870 -0.431 0.000 1.094 140 L CA 2.019 56.582 54.840 -0.461 0.000 0.763 140 L CB -0.449 41.129 42.059 -0.801 0.000 0.908 140 L HN 0.274 nan 8.230 nan 0.000 0.437 141 F N -1.302 118.700 119.950 0.087 0.000 2.749 141 F HA 0.208 4.735 4.527 -0.000 0.000 0.300 141 F C 1.192 177.048 175.800 0.093 0.000 1.103 141 F CA -0.259 57.816 58.000 0.125 0.000 1.342 141 F CB -0.870 38.282 39.000 0.253 0.000 1.098 141 F HN -0.283 nan 8.300 nan 0.000 0.586 142 K N 0.807 121.317 120.400 0.183 0.000 2.453 142 K HA 0.205 4.525 4.320 -0.000 0.000 0.280 142 K C 0.921 177.575 176.600 0.090 0.000 1.045 142 K CA 0.225 56.584 56.287 0.120 0.000 1.059 142 K CB -0.025 32.518 32.500 0.072 0.000 0.901 142 K HN 0.319 nan 8.250 nan 0.000 0.475 143 R N -1.405 119.146 120.500 0.086 0.000 3.776 143 R HA -0.171 4.169 4.340 -0.000 0.000 0.312 143 R C 0.110 176.455 176.300 0.074 0.000 1.181 143 R CA 1.091 57.228 56.100 0.063 0.000 0.836 143 R CB -2.879 27.442 30.300 0.036 0.000 1.324 143 R HN 1.195 nan 8.270 nan 0.000 0.501 144 A N -0.528 122.364 122.820 0.120 0.000 2.340 144 A HA 0.804 5.124 4.320 -0.000 0.000 0.331 144 A C 0.376 178.047 177.584 0.146 0.000 1.140 144 A CA -0.286 51.824 52.037 0.122 0.000 0.801 144 A CB 1.661 20.748 19.000 0.145 0.000 1.234 144 A HN 0.343 nan 8.150 nan 0.000 0.469 145 V N 2.235 122.208 119.914 0.098 0.000 2.637 145 V HA 0.112 4.232 4.120 -0.000 0.000 0.296 145 V C -0.410 175.759 176.094 0.126 0.000 1.046 145 V CA 0.265 62.625 62.300 0.100 0.000 1.066 145 V CB 0.761 32.614 31.823 0.050 0.000 0.968 145 V HN 0.782 nan 8.190 nan 0.000 0.483 146 W N 6.045 127.322 121.300 -0.038 0.000 2.453 146 W HA 0.487 5.147 4.660 0.000 0.000 0.310 146 W C -0.893 175.600 176.519 -0.044 0.000 1.000 146 W CA -0.979 56.324 57.345 -0.071 0.000 1.367 146 W CB 1.440 30.830 29.460 -0.117 0.000 1.269 146 W HN 0.352 nan 8.180 nan 0.000 0.418 147 V N 6.134 126.146 119.914 0.164 0.000 2.740 147 V HA 0.143 4.263 4.120 -0.000 0.000 0.303 147 V C 0.166 176.429 176.094 0.282 0.000 1.054 147 V CA -0.044 62.391 62.300 0.225 0.000 1.106 147 V CB 1.072 33.052 31.823 0.262 0.000 0.957 147 V HN 0.191 nan 8.190 nan 0.000 0.486 148 V N 4.041 124.106 119.914 0.252 0.000 2.588 148 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 148 V C 0.305 176.588 176.094 0.315 0.000 1.042 148 V CA -0.499 61.927 62.300 0.210 0.000 0.877 148 V CB 2.321 34.178 31.823 0.056 0.000 0.996 148 V HN 1.058 nan 8.190 nan 0.000 0.425 149 T N 0.882 115.568 114.554 0.219 0.000 2.847 149 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 149 T C -0.174 174.813 174.700 0.479 0.000 0.984 149 T CA -0.165 62.044 62.100 0.182 0.000 0.988 149 T CB 1.158 69.980 68.868 -0.078 0.000 1.040 149 T HN 1.040 nan 8.240 nan 0.000 0.528 150 F N -2.299 117.776 119.950 0.208 0.000 2.763 150 F HA 0.388 4.915 4.527 0.000 0.000 0.334 150 F C 0.161 176.001 175.800 0.066 0.000 1.279 150 F CA -1.071 57.096 58.000 0.279 0.000 0.997 150 F CB -1.133 38.012 39.000 0.241 0.000 1.397 150 F HN 0.453 nan 8.300 nan 0.000 0.502 151 D N 1.139 121.364 120.400 -0.290 0.000 2.149 151 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 151 D C 1.640 177.859 176.300 -0.136 0.000 0.990 151 D CA 1.955 55.783 54.000 -0.286 0.000 0.839 151 D CB 0.000 40.524 40.800 -0.460 0.000 0.948 151 D HN 0.389 nan 8.370 nan 0.000 0.460 152 Q N 0.088 119.747 119.800 -0.235 0.000 2.217 152 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 152 Q C 1.972 177.704 176.000 -0.447 0.000 0.988 152 Q CA 0.868 56.441 55.803 -0.384 0.000 0.878 152 Q CB -0.276 27.947 28.738 -0.859 0.000 0.909 152 Q HN 0.403 nan 8.270 nan 0.000 0.424 153 L N -1.823 119.135 121.223 -0.443 0.000 2.291 153 L HA -0.046 4.294 4.340 -0.000 0.000 0.214 153 L C 0.816 177.234 176.870 -0.753 0.000 1.120 153 L CA 0.655 55.140 54.840 -0.592 0.000 0.799 153 L CB 0.036 41.719 42.059 -0.626 0.000 0.925 153 L HN 0.216 nan 8.230 nan 0.000 0.446 154 F N -1.544 118.337 119.950 -0.115 0.000 2.746 154 F HA 0.110 4.637 4.527 -0.000 0.000 0.320 154 F C 0.868 176.628 175.800 -0.065 0.000 1.097 154 F CA -1.054 56.901 58.000 -0.075 0.000 1.195 154 F CB 0.141 39.118 39.000 -0.038 0.000 1.056 154 F HN 0.090 nan 8.300 nan 0.000 0.562 155 D N -0.944 119.485 120.400 0.048 0.000 2.541 155 D HA 0.318 4.958 4.640 -0.000 0.000 0.276 155 D C 1.808 178.094 176.300 -0.024 0.000 1.190 155 D CA -0.147 53.872 54.000 0.032 0.000 1.095 155 D CB -0.398 40.441 40.800 0.065 0.000 1.173 155 D HN -0.076 nan 8.370 nan 0.000 0.604 156 G N -1.629 107.157 108.800 -0.023 0.000 2.623 156 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.214 156 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.214 156 G C 0.337 175.197 174.900 -0.067 0.000 1.138 156 G CA 0.306 45.382 45.100 -0.039 0.000 0.794 156 G HN 0.504 nan 8.290 nan 0.000 0.535 157 T N 1.682 116.177 114.554 -0.098 0.000 2.709 157 T HA 0.060 4.410 4.350 -0.000 0.000 0.269 157 T C -0.426 174.180 174.700 -0.157 0.000 1.008 157 T CA 0.447 62.446 62.100 -0.167 0.000 1.194 157 T CB 0.844 69.558 68.868 -0.257 0.000 0.986 157 T HN 0.069 nan 8.240 nan 0.000 0.508 158 D N 3.256 123.629 120.400 -0.045 0.000 2.441 158 D HA 0.340 4.980 4.640 -0.000 0.000 0.221 158 D C 0.263 176.615 176.300 0.086 0.000 1.156 158 D CA -0.749 53.258 54.000 0.012 0.000 0.896 158 D CB -0.045 40.790 40.800 0.059 0.000 1.028 158 D HN 0.413 nan 8.370 nan 0.000 0.509 159 I N 0.654 121.199 120.570 -0.042 0.000 3.223 159 I HA 0.607 4.777 4.170 -0.000 0.000 0.317 159 I C 0.249 176.425 176.117 0.098 0.000 1.050 159 I CA -0.801 60.512 61.300 0.021 0.000 1.069 159 I CB 0.625 38.459 38.000 -0.276 0.000 1.406 159 I HN 0.241 nan 8.210 nan 0.000 0.596 160 N N -0.516 118.292 118.700 0.181 0.000 3.278 160 N HA 0.238 4.978 4.740 -0.000 0.000 0.307 160 N C 0.532 176.160 175.510 0.197 0.000 1.551 160 N CA -0.159 52.984 53.050 0.155 0.000 0.794 160 N CB 0.372 38.931 38.487 0.121 0.000 1.770 160 N HN 0.598 nan 8.380 nan 0.000 0.612 161 S N -0.670 115.113 115.700 0.138 0.000 2.389 161 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 161 S C 1.243 175.927 174.600 0.141 0.000 1.052 161 S CA 2.840 61.111 58.200 0.119 0.000 1.053 161 S CB -1.120 62.123 63.200 0.073 0.000 0.886 161 S HN 0.682 nan 8.310 nan 0.000 0.456 162 T N -0.374 114.271 114.554 0.151 0.000 2.720 162 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 162 T C 1.166 175.982 174.700 0.193 0.000 1.037 162 T CA 1.543 63.732 62.100 0.148 0.000 1.144 162 T CB -0.625 68.332 68.868 0.148 0.000 0.864 162 T HN 0.737 nan 8.240 nan 0.000 0.444 163 W N 1.550 122.909 121.300 0.099 0.000 2.355 163 W HA 0.012 4.671 4.660 -0.000 0.000 0.309 163 W C 1.897 178.503 176.519 0.145 0.000 1.206 163 W CA 0.654 58.068 57.345 0.115 0.000 1.284 163 W CB -0.480 29.046 29.460 0.109 0.000 1.145 163 W HN 0.137 nan 8.180 nan 0.000 0.502 164 I N 0.030 120.810 120.570 0.349 0.000 2.194 164 I HA -0.399 3.771 4.170 -0.000 0.000 0.246 164 I C 2.761 178.916 176.117 0.064 0.000 1.093 164 I CA 1.858 63.276 61.300 0.197 0.000 1.355 164 I CB -0.881 37.228 38.000 0.181 0.000 1.046 164 I HN 0.032 nan 8.210 nan 0.000 0.413 165 S N 0.973 116.695 115.700 0.037 0.000 2.368 165 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 165 S C 2.047 176.609 174.600 -0.063 0.000 1.030 165 S CA 1.307 59.502 58.200 -0.008 0.000 0.999 165 S CB -0.308 62.895 63.200 0.005 0.000 0.844 165 S HN 0.339 nan 8.310 nan 0.000 0.459 166 I N -0.267 120.240 120.570 -0.104 0.000 2.179 166 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 166 I C 2.222 178.183 176.117 -0.260 0.000 1.088 166 I CA 1.635 62.826 61.300 -0.181 0.000 1.357 166 I CB -0.430 37.437 38.000 -0.221 0.000 1.051 166 I HN 0.507 nan 8.210 nan 0.000 0.409 167 W N 2.364 123.319 121.300 -0.576 0.000 2.335 167 W HA -0.254 4.406 4.660 -0.000 0.000 0.311 167 W C 2.528 178.853 176.519 -0.323 0.000 1.213 167 W CA 1.723 58.725 57.345 -0.570 0.000 1.274 167 W CB -0.115 28.887 29.460 -0.763 0.000 1.148 167 W HN -0.108 nan 8.180 nan 0.000 0.498 168 K N -0.296 120.064 120.400 -0.067 0.000 2.044 168 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 168 K C 1.598 177.992 176.600 -0.344 0.000 1.049 168 K CA 1.919 58.083 56.287 -0.205 0.000 0.927 168 K CB -0.594 31.868 32.500 -0.064 0.000 0.713 168 K HN 0.109 nan 8.250 nan 0.000 0.443 169 D N 0.352 120.586 120.400 -0.276 0.000 2.144 169 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 169 D C 1.937 178.015 176.300 -0.369 0.000 0.984 169 D CA 0.764 54.594 54.000 -0.282 0.000 0.834 169 D CB -0.118 40.560 40.800 -0.203 0.000 0.955 169 D HN -0.055 nan 8.370 nan 0.000 0.465 170 V N 0.559 120.218 119.914 -0.425 0.000 2.295 170 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 170 V C 2.665 178.394 176.094 -0.608 0.000 1.049 170 V CA 1.036 63.053 62.300 -0.472 0.000 1.024 170 V CB -0.492 31.061 31.823 -0.450 0.000 0.648 170 V HN 0.058 nan 8.190 nan 0.000 0.447 171 V N -0.929 118.562 119.914 -0.705 0.000 2.295 171 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 171 V C 1.589 177.359 176.094 -0.539 0.000 1.049 171 V CA 1.300 63.189 62.300 -0.685 0.000 1.024 171 V CB -0.552 30.775 31.823 -0.828 0.000 0.648 171 V HN 0.522 nan 8.190 nan 0.000 0.447 175 L N 0.580 121.533 121.223 -0.449 0.000 2.141 175 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 175 L C 2.759 179.513 176.870 -0.194 0.000 1.094 175 L CA 1.317 55.999 54.840 -0.265 0.000 0.763 175 L CB -0.299 41.615 42.059 -0.241 0.000 0.908 175 L HN 0.520 nan 8.230 nan 0.000 0.437 176 A N -0.193 122.486 122.820 -0.234 0.000 2.168 176 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 176 A C 1.779 179.333 177.584 -0.050 0.000 1.152 176 A CA 1.230 53.192 52.037 -0.124 0.000 0.716 176 A CB -0.447 18.428 19.000 -0.209 0.000 0.794 176 A HN 0.336 nan 8.150 nan 0.000 0.465 177 V N -4.593 115.266 119.914 -0.092 0.000 3.271 177 V HA 0.577 4.697 4.120 -0.000 0.000 0.327 177 V C 1.106 177.266 176.094 0.110 0.000 1.389 177 V CA 0.435 62.764 62.300 0.049 0.000 1.156 177 V CB -0.788 31.079 31.823 0.073 0.000 1.103 177 V HN 1.253 nan 8.190 nan 0.000 0.453 178 G N -0.041 108.780 108.800 0.035 0.000 2.159 178 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.256 178 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.256 178 G C 0.435 175.379 174.900 0.072 0.000 0.977 178 G CA 0.326 45.458 45.100 0.052 0.000 0.652 178 G HN 1.627 nan 8.290 nan 0.000 0.531 179 A N -0.415 122.445 122.820 0.066 0.000 2.287 179 A HA 0.707 5.027 4.320 -0.000 0.000 0.273 179 A C 0.273 177.882 177.584 0.042 0.000 1.091 179 A CA 0.017 52.127 52.037 0.121 0.000 0.817 179 A CB 0.490 19.618 19.000 0.213 0.000 1.069 179 A HN 0.450 nan 8.150 nan 0.000 0.492 180 E N 0.269 120.519 120.200 0.083 0.000 2.092 180 E HA 0.421 4.771 4.350 -0.000 0.000 0.271 180 E C -1.287 175.355 176.600 0.070 0.000 0.919 180 E CA -0.502 55.927 56.400 0.048 0.000 0.760 180 E CB 1.716 31.447 29.700 0.051 0.000 1.106 180 E HN 0.344 nan 8.360 nan 0.000 0.408 181 V N 4.298 124.222 119.914 0.017 0.000 2.432 181 V HA 0.131 4.251 4.120 -0.000 0.000 0.271 181 V C -0.116 176.022 176.094 0.073 0.000 1.046 181 V CA -0.460 61.858 62.300 0.031 0.000 0.945 181 V CB 1.051 32.815 31.823 -0.098 0.000 0.992 181 V HN 0.404 nan 8.190 nan 0.000 0.471 182 V N 8.515 128.503 119.914 0.124 0.000 2.350 182 V HA 0.393 4.513 4.120 -0.000 0.000 0.285 182 V C -2.170 174.046 176.094 0.203 0.000 1.014 182 V CA -1.673 60.709 62.300 0.137 0.000 0.831 182 V CB 1.914 33.808 31.823 0.118 0.000 1.000 182 V HN 0.736 nan 8.190 nan 0.000 0.433 183 P HA 0.462 nan 4.420 nan 0.000 0.282 183 P C -0.649 176.944 177.300 0.488 0.000 1.249 183 P CA -0.234 63.107 63.100 0.402 0.000 0.806 183 P CB 1.867 33.803 31.700 0.394 0.000 0.984 184 S N 1.448 117.461 115.700 0.522 0.000 2.547 184 S HA 0.443 4.913 4.470 -0.000 0.000 0.270 184 S C -0.590 173.930 174.600 -0.134 0.000 1.150 184 S CA -0.854 57.519 58.200 0.288 0.000 0.850 184 S CB 1.185 64.517 63.200 0.221 0.000 1.118 184 S HN 0.311 nan 8.310 nan 0.000 0.461 185 R N 0.915 121.175 120.500 -0.400 0.000 2.649 185 R HA 0.316 4.656 4.340 -0.000 0.000 0.270 185 R C 1.733 177.933 176.300 -0.168 0.000 1.105 185 R CA 0.182 55.999 56.100 -0.472 0.000 1.193 185 R CB 0.347 30.359 30.300 -0.479 0.000 1.120 185 R HN 0.625 nan 8.270 nan 0.000 0.561 186 V N -0.725 119.094 119.914 -0.158 0.000 2.515 186 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 186 V C 1.671 177.796 176.094 0.051 0.000 1.058 186 V CA 2.030 64.308 62.300 -0.036 0.000 1.064 186 V CB -1.099 30.708 31.823 -0.028 0.000 0.675 186 V HN 0.922 nan 8.190 nan 0.000 0.461 187 G N 0.828 109.637 108.800 0.015 0.000 2.434 187 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.214 187 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.214 187 G C 0.051 174.976 174.900 0.042 0.000 1.202 187 G CA 1.206 46.325 45.100 0.032 0.000 0.788 187 G HN 0.585 nan 8.290 nan 0.000 0.539 188 P HA -0.145 nan 4.420 nan 0.000 0.216 188 P C 1.626 178.959 177.300 0.055 0.000 1.150 188 P CA 1.294 64.411 63.100 0.029 0.000 0.837 188 P CB -0.158 31.553 31.700 0.019 0.000 0.786 189 H N 0.058 119.134 119.070 0.009 0.000 2.326 189 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 189 H C 1.078 176.431 175.328 0.042 0.000 1.081 189 H CA 1.749 57.820 56.048 0.038 0.000 1.334 189 H CB -0.327 29.467 29.762 0.052 0.000 1.385 189 H HN 0.005 nan 8.280 nan 0.000 0.504 190 D N 0.437 120.948 120.400 0.186 0.000 2.224 190 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 190 D C 2.209 178.533 176.300 0.040 0.000 0.965 190 D CA 0.966 55.053 54.000 0.145 0.000 0.852 190 D CB -0.317 40.589 40.800 0.175 0.000 0.947 190 D HN 0.462 nan 8.370 nan 0.000 0.494 191 A N 1.044 123.875 122.820 0.019 0.000 1.898 191 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 191 A C 2.284 179.841 177.584 -0.045 0.000 1.181 191 A CA 1.986 54.022 52.037 -0.001 0.000 0.620 191 A CB -0.631 18.371 19.000 0.003 0.000 0.819 191 A HN 0.227 nan 8.150 nan 0.000 0.442 192 A N -0.103 122.664 122.820 -0.089 0.000 1.855 192 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 192 A C 2.508 179.974 177.584 -0.196 0.000 1.191 192 A CA 1.996 53.955 52.037 -0.129 0.000 0.613 192 A CB -1.129 17.785 19.000 -0.142 0.000 0.829 192 A HN 1.102 nan 8.150 nan 0.000 0.442 193 A N -0.313 122.327 122.820 -0.302 0.000 2.019 193 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 193 A C 2.382 179.657 177.584 -0.515 0.000 1.164 193 A CA 1.953 53.741 52.037 -0.416 0.000 0.644 193 A CB -0.794 17.963 19.000 -0.405 0.000 0.805 193 A HN 0.989 nan 8.150 nan 0.000 0.449 194 A N -0.156 122.561 122.820 -0.172 0.000 1.897 194 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 194 A C 2.259 179.817 177.584 -0.043 0.000 1.181 194 A CA 1.387 53.435 52.037 0.018 0.000 0.620 194 A CB -0.375 18.678 19.000 0.089 0.000 0.821 194 A HN 0.538 nan 8.150 nan 0.000 0.443 195 R N -0.551 119.906 120.500 -0.072 0.000 2.062 195 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 195 R C 1.991 178.239 176.300 -0.087 0.000 1.136 195 R CA 1.880 57.942 56.100 -0.063 0.000 0.948 195 R CB -0.461 29.802 30.300 -0.060 0.000 0.845 195 R HN 0.560 nan 8.270 nan 0.000 0.430 196 V N -2.992 116.847 119.914 -0.126 0.000 3.650 196 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 196 V C 1.504 177.529 176.094 -0.115 0.000 1.281 196 V CA 1.233 63.454 62.300 -0.131 0.000 1.120 196 V CB 0.954 32.692 31.823 -0.141 0.000 0.856 196 V HN 0.186 nan 8.190 nan 0.000 0.443 197 S N -0.254 115.356 115.700 -0.151 0.000 2.891 197 S HA 0.135 4.605 4.470 -0.000 0.000 0.247 197 S C 1.740 176.403 174.600 0.106 0.000 1.063 197 S CA 0.763 58.919 58.200 -0.073 0.000 0.857 197 S CB -0.243 62.826 63.200 -0.218 0.000 0.800 197 S HN 0.741 nan 8.310 nan 0.000 0.540 198 H N 0.788 119.901 119.070 0.071 0.000 2.317 198 H HA 0.122 4.679 4.556 0.000 0.000 0.304 198 H C 2.104 177.479 175.328 0.078 0.000 1.067 198 H CA 1.296 57.371 56.048 0.044 0.000 1.352 198 H CB -0.153 29.600 29.762 -0.016 0.000 1.398 198 H HN 0.262 nan 8.280 nan 0.000 0.510 199 L N 1.084 122.392 121.223 0.141 0.000 2.081 199 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 199 L C 1.964 178.869 176.870 0.058 0.000 1.080 199 L CA 1.771 56.656 54.840 0.074 0.000 0.754 199 L CB -0.834 41.240 42.059 0.025 0.000 0.893 199 L HN 0.194 nan 8.230 nan 0.000 0.433 200 T N -1.237 113.349 114.554 0.052 0.000 2.684 200 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 200 T C 1.693 176.372 174.700 -0.035 0.000 1.036 200 T CA 2.027 64.116 62.100 -0.018 0.000 1.148 200 T CB -0.518 68.314 68.868 -0.060 0.000 0.863 200 T HN 0.531 nan 8.240 nan 0.000 0.436 201 H N 0.600 119.669 119.070 -0.002 0.000 2.321 201 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 201 H C 2.288 177.611 175.328 -0.007 0.000 1.087 201 H CA 1.105 57.153 56.048 0.000 0.000 1.319 201 H CB -0.392 29.387 29.762 0.027 0.000 1.379 201 H HN 0.178 nan 8.280 nan 0.000 0.501 202 I N 0.450 121.096 120.570 0.127 0.000 2.118 202 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 202 I C 2.285 178.413 176.117 0.018 0.000 1.070 202 I CA 1.439 62.775 61.300 0.060 0.000 1.327 202 I CB -1.081 36.950 38.000 0.050 0.000 1.034 202 I HN 0.276 nan 8.210 nan 0.000 0.405 203 L N 0.438 121.661 121.223 -0.000 0.000 2.046 203 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 203 L C 2.843 179.681 176.870 -0.053 0.000 1.077 203 L CA 1.330 56.153 54.840 -0.028 0.000 0.747 203 L CB -0.811 41.225 42.059 -0.038 0.000 0.896 203 L HN 0.192 nan 8.230 nan 0.000 0.432 204 A N -0.060 122.714 122.820 -0.076 0.000 1.908 204 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 204 A C 2.207 179.739 177.584 -0.087 0.000 1.181 204 A CA 1.608 53.575 52.037 -0.117 0.000 0.627 204 A CB -0.374 18.531 19.000 -0.159 0.000 0.818 204 A HN 0.391 nan 8.150 nan 0.000 0.445 205 E N -0.359 119.819 120.200 -0.038 0.000 2.110 205 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 205 E C 2.118 178.709 176.600 -0.015 0.000 0.988 205 E CA 1.725 58.115 56.400 -0.016 0.000 0.804 205 E CB -0.907 28.800 29.700 0.011 0.000 0.745 205 E HN 0.626 nan 8.360 nan 0.000 0.458 206 T N 2.130 116.674 114.554 -0.016 0.000 2.737 206 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 206 T C 1.925 176.623 174.700 -0.004 0.000 1.038 206 T CA 0.871 62.967 62.100 -0.007 0.000 1.144 206 T CB -0.299 68.564 68.868 -0.009 0.000 0.866 206 T HN 0.024 nan 8.240 nan 0.000 0.434 207 L N 1.808 123.013 121.223 -0.030 0.000 2.017 207 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 207 L C 2.646 179.525 176.870 0.014 0.000 1.073 207 L CA 1.970 56.796 54.840 -0.023 0.000 0.745 207 L CB -1.252 40.739 42.059 -0.114 0.000 0.894 207 L HN 0.232 nan 8.230 nan 0.000 0.432 208 A N -0.290 122.498 122.820 -0.054 0.000 1.917 208 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 208 A C 2.287 179.922 177.584 0.085 0.000 1.182 208 A CA 2.416 54.459 52.037 0.010 0.000 0.633 208 A CB -0.940 18.042 19.000 -0.030 0.000 0.819 208 A HN 0.562 nan 8.150 nan 0.000 0.448 209 I N -0.801 119.798 120.570 0.049 0.000 2.353 209 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 209 I C 2.265 178.415 176.117 0.056 0.000 1.119 209 I CA 0.794 62.122 61.300 0.046 0.000 1.417 209 I CB -0.227 37.789 38.000 0.026 0.000 1.078 209 I HN 0.147 nan 8.210 nan 0.000 0.421 210 V N 1.043 120.995 119.914 0.063 0.000 2.358 210 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 210 V C 2.606 178.744 176.094 0.073 0.000 1.047 210 V CA 2.130 64.465 62.300 0.059 0.000 1.035 210 V CB -1.406 30.450 31.823 0.055 0.000 0.658 210 V HN 0.551 nan 8.190 nan 0.000 0.452 211 G N -0.409 108.476 108.800 0.142 0.000 2.418 211 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 211 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 211 G C 1.303 176.228 174.900 0.043 0.000 1.158 211 G CA 1.160 46.321 45.100 0.101 0.000 0.771 211 G HN 0.552 nan 8.290 nan 0.000 0.545 212 D N 0.516 120.966 120.400 0.084 0.000 2.178 212 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 212 D C 2.102 178.415 176.300 0.022 0.000 0.980 212 D CA 0.782 54.810 54.000 0.047 0.000 0.842 212 D CB -0.084 40.750 40.800 0.057 0.000 0.948 212 D HN 0.126 nan 8.370 nan 0.000 0.472 213 N N -0.466 118.248 118.700 0.024 0.000 2.520 213 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 213 N C 1.634 177.146 175.510 0.003 0.000 1.068 213 N CA 0.930 53.988 53.050 0.013 0.000 0.911 213 N CB -0.308 38.188 38.487 0.015 0.000 0.961 213 N HN 0.260 nan 8.380 nan 0.000 0.446 214 G N -0.626 108.172 108.800 -0.005 0.000 2.712 214 G HA2 0.322 4.282 3.960 -0.000 0.000 0.212 214 G HA3 0.322 4.282 3.960 -0.000 0.000 0.212 214 G C 0.831 175.718 174.900 -0.022 0.000 1.142 214 G CA 0.488 45.577 45.100 -0.018 0.000 0.789 214 G HN 0.564 nan 8.290 nan 0.000 0.535 215 G N -0.678 108.111 108.800 -0.018 0.000 2.632 215 G HA2 0.150 4.110 3.960 -0.000 0.000 0.224 215 G HA3 0.150 4.110 3.960 -0.000 0.000 0.224 215 G C 1.222 176.105 174.900 -0.028 0.000 1.341 215 G CA 0.589 45.679 45.100 -0.018 0.000 0.880 215 G HN 1.143 nan 8.290 nan 0.000 0.566 216 A N -1.272 121.534 122.820 -0.023 0.000 1.892 216 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 216 A C 2.643 180.204 177.584 -0.038 0.000 1.188 216 A CA 3.143 55.164 52.037 -0.026 0.000 0.631 216 A CB -0.437 18.552 19.000 -0.019 0.000 0.822 216 A HN 1.815 nan 8.150 nan 0.000 0.447 217 L N -0.007 121.193 121.223 -0.038 0.000 2.017 217 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 217 L C 2.587 179.417 176.870 -0.067 0.000 1.073 217 L CA 2.605 57.419 54.840 -0.044 0.000 0.745 217 L CB -0.789 41.249 42.059 -0.036 0.000 0.894 217 L HN 0.316 nan 8.230 nan 0.000 0.432 218 S N -0.436 115.217 115.700 -0.078 0.000 2.370 218 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 218 S C 1.926 176.415 174.600 -0.186 0.000 1.033 218 S CA 1.657 59.783 58.200 -0.123 0.000 1.011 218 S CB -0.451 62.681 63.200 -0.113 0.000 0.852 218 S HN 0.457 nan 8.310 nan 0.000 0.457 219 L N 0.726 121.862 121.223 -0.146 0.000 2.141 219 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 219 L C 2.619 179.419 176.870 -0.116 0.000 1.094 219 L CA 0.879 55.628 54.840 -0.150 0.000 0.763 219 L CB -0.509 41.506 42.059 -0.072 0.000 0.908 219 L HN 0.312 nan 8.230 nan 0.000 0.437 220 S N 0.092 115.741 115.700 -0.085 0.000 2.387 220 S HA -0.000 4.470 4.470 -0.000 0.000 0.226 220 S C 1.745 176.303 174.600 -0.070 0.000 1.026 220 S CA 0.735 58.898 58.200 -0.061 0.000 0.972 220 S CB 0.009 63.182 63.200 -0.044 0.000 0.814 220 S HN 0.339 nan 8.310 nan 0.000 0.477 221 L N 1.380 122.548 121.223 -0.092 0.000 2.591 221 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 221 L C 0.852 177.653 176.870 -0.115 0.000 1.133 221 L CA -0.198 54.590 54.840 -0.086 0.000 0.880 221 L CB -0.550 41.464 42.059 -0.076 0.000 1.033 221 L HN 0.232 nan 8.230 nan 0.000 0.450 222 A N 0.963 123.675 122.820 -0.179 0.000 2.484 222 A HA 0.528 4.848 4.320 -0.000 0.000 0.268 222 A C 0.645 178.200 177.584 -0.048 0.000 1.114 222 A CA 0.206 52.107 52.037 -0.226 0.000 0.780 222 A CB 0.119 18.832 19.000 -0.478 0.000 1.061 222 A HN 0.311 nan 8.150 nan 0.000 0.505 223 A N 2.713 125.537 122.820 0.006 0.000 2.951 223 A HA 0.685 5.005 4.320 -0.000 0.000 0.239 223 A C 1.659 179.289 177.584 0.077 0.000 1.623 223 A CA 0.187 52.244 52.037 0.034 0.000 0.868 223 A CB -0.576 18.438 19.000 0.023 0.000 1.712 223 A HN 1.324 nan 8.150 nan 0.000 0.558 224 G N -0.661 108.172 108.800 0.056 0.000 2.422 224 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 224 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 224 G C 1.761 176.697 174.900 0.060 0.000 1.140 224 G CA 1.787 46.919 45.100 0.053 0.000 0.775 224 G HN 1.117 nan 8.290 nan 0.000 0.545 225 S N -0.161 115.580 115.700 0.069 0.000 2.356 225 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 225 S C 2.193 176.838 174.600 0.075 0.000 1.032 225 S CA 1.430 59.667 58.200 0.062 0.000 1.005 225 S CB -0.744 62.496 63.200 0.066 0.000 0.867 225 S HN 0.434 nan 8.310 nan 0.000 0.449 226 Y N 2.363 122.657 120.300 -0.009 0.000 2.242 226 Y HA 0.048 4.598 4.550 -0.000 0.000 0.291 226 Y C 2.795 178.686 175.900 -0.015 0.000 1.137 226 Y CA 1.593 59.685 58.100 -0.012 0.000 1.181 226 Y CB -0.289 38.165 38.460 -0.010 0.000 0.989 226 Y HN 0.201 nan 8.280 nan 0.000 0.527 227 R N 0.184 120.764 120.500 0.132 0.000 2.075 227 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 227 R C 1.666 177.942 176.300 -0.040 0.000 1.126 227 R CA 2.119 58.250 56.100 0.051 0.000 0.963 227 R CB -0.255 30.086 30.300 0.069 0.000 0.858 227 R HN 0.288 nan 8.270 nan 0.000 0.435 228 D N -0.532 119.849 120.400 -0.032 0.000 2.117 228 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 228 D C 1.767 178.006 176.300 -0.101 0.000 0.982 228 D CA 1.441 55.410 54.000 -0.052 0.000 0.828 228 D CB -0.135 40.649 40.800 -0.026 0.000 0.967 228 D HN 0.118 nan 8.370 nan 0.000 0.464 229 S N -0.735 114.884 115.700 -0.134 0.000 2.489 229 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 229 S C 1.680 176.135 174.600 -0.242 0.000 0.995 229 S CA 1.156 59.252 58.200 -0.173 0.000 0.934 229 S CB -0.018 63.088 63.200 -0.157 0.000 0.771 229 S HN 0.459 nan 8.310 nan 0.000 0.522 230 T N -0.998 113.374 114.554 -0.303 0.000 3.129 230 T HA 0.301 4.651 4.350 -0.000 0.000 0.267 230 T C 1.191 175.783 174.700 -0.180 0.000 1.018 230 T CA -0.428 61.495 62.100 -0.296 0.000 0.903 230 T CB 0.151 68.740 68.868 -0.466 0.000 1.067 230 T HN 0.235 nan 8.240 nan 0.000 0.549 231 R N 1.939 122.351 120.500 -0.146 0.000 2.073 231 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 231 R C 2.280 178.520 176.300 -0.099 0.000 1.134 231 R CA 2.085 58.126 56.100 -0.099 0.000 0.952 231 R CB -0.784 29.468 30.300 -0.080 0.000 0.850 231 R HN 0.415 nan 8.270 nan 0.000 0.433 232 V N -1.409 118.414 119.914 -0.153 0.000 2.913 232 V HA 0.109 4.229 4.120 -0.000 0.000 0.260 232 V C 2.110 178.149 176.094 -0.092 0.000 1.098 232 V CA 1.388 63.583 62.300 -0.176 0.000 1.121 232 V CB -0.725 30.805 31.823 -0.487 0.000 0.714 232 V HN 0.385 nan 8.190 nan 0.000 0.487 233 A N 1.160 123.924 122.820 -0.093 0.000 2.125 233 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 233 A C 2.181 179.759 177.584 -0.011 0.000 1.156 233 A CA 1.465 53.477 52.037 -0.043 0.000 0.671 233 A CB -1.026 17.932 19.000 -0.070 0.000 0.794 233 A HN 0.754 nan 8.150 nan 0.000 0.459 234 G N -0.522 108.268 108.800 -0.017 0.000 2.880 234 G HA2 0.213 4.173 3.960 -0.000 0.000 0.209 234 G HA3 0.213 4.173 3.960 -0.000 0.000 0.209 234 G C 0.901 175.810 174.900 0.015 0.000 1.157 234 G CA 0.746 45.846 45.100 -0.001 0.000 0.779 234 G HN 0.635 nan 8.290 nan 0.000 0.539 235 T N -1.056 113.519 114.554 0.036 0.000 2.926 235 T HA 0.225 4.575 4.350 -0.000 0.000 0.307 235 T C -0.011 174.715 174.700 0.044 0.000 1.059 235 T CA -0.527 61.605 62.100 0.054 0.000 1.122 235 T CB 1.530 70.463 68.868 0.108 0.000 0.972 235 T HN 0.070 nan 8.240 nan 0.000 0.545 236 D N 3.489 123.907 120.400 0.029 0.000 2.586 236 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 236 D C -1.309 175.002 176.300 0.017 0.000 1.132 236 D CA -1.308 52.703 54.000 0.018 0.000 0.860 236 D CB 0.730 41.537 40.800 0.011 0.000 1.159 236 D HN 0.266 nan 8.370 nan 0.000 0.490 237 P HA -0.122 nan 4.420 nan 0.000 0.216 237 P C 1.357 178.656 177.300 -0.002 0.000 1.153 237 P CA 1.444 64.549 63.100 0.009 0.000 0.858 237 P CB 0.003 31.707 31.700 0.007 0.000 0.789 238 G N -0.209 108.589 108.800 -0.004 0.000 2.440 238 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 238 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 238 G C 1.494 176.381 174.900 -0.021 0.000 1.154 238 G CA 0.663 45.757 45.100 -0.011 0.000 0.767 238 G HN 0.244 nan 8.290 nan 0.000 0.552 239 L N 0.133 121.346 121.223 -0.017 0.000 2.109 239 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 239 L C 2.960 179.792 176.870 -0.065 0.000 1.086 239 L CA 0.241 55.063 54.840 -0.030 0.000 0.760 239 L CB -0.430 41.622 42.059 -0.012 0.000 0.910 239 L HN 0.090 nan 8.230 nan 0.000 0.437 240 V N -0.100 119.782 119.914 -0.053 0.000 2.307 240 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 240 V C 2.613 178.650 176.094 -0.096 0.000 1.045 240 V CA 1.664 63.913 62.300 -0.086 0.000 1.024 240 V CB -0.600 31.224 31.823 0.003 0.000 0.651 240 V HN 0.397 nan 8.190 nan 0.000 0.449 241 R N 0.167 120.631 120.500 -0.060 0.000 2.105 241 R HA -0.036 4.304 4.340 -0.000 0.000 0.239 241 R C 1.392 177.641 176.300 -0.084 0.000 1.135 241 R CA 1.050 57.114 56.100 -0.060 0.000 0.967 241 R CB -0.453 29.825 30.300 -0.037 0.000 0.861 241 R HN 0.551 nan 8.270 nan 0.000 0.442 245 E N 2.104 122.215 120.200 -0.148 0.000 2.047 245 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 245 E C 1.898 178.441 176.600 -0.095 0.000 0.987 245 E CA 1.624 57.967 56.400 -0.095 0.000 0.799 245 E CB -0.121 29.538 29.700 -0.069 0.000 0.752 245 E HN 0.551 nan 8.360 nan 0.000 0.449 246 S N 1.079 116.710 115.700 -0.116 0.000 2.380 246 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 246 S C 1.458 176.012 174.600 -0.078 0.000 1.043 246 S CA 1.376 59.521 58.200 -0.091 0.000 1.038 246 S CB -0.219 62.920 63.200 -0.102 0.000 0.872 246 S HN 0.148 nan 8.310 nan 0.000 0.456 247 N N 0.311 118.934 118.700 -0.129 0.000 2.453 247 N HA 0.453 5.193 4.740 -0.000 0.000 0.270 247 N C 0.798 176.282 175.510 -0.043 0.000 1.195 247 N CA 0.316 53.326 53.050 -0.066 0.000 0.902 247 N CB -0.016 38.432 38.487 -0.065 0.000 1.186 247 N HN 0.233 nan 8.380 nan 0.000 0.510 248 A N -0.401 122.392 122.820 -0.045 0.000 1.917 248 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 248 A C 2.107 179.689 177.584 -0.003 0.000 1.182 248 A CA 2.065 54.086 52.037 -0.027 0.000 0.633 248 A CB -1.080 17.905 19.000 -0.025 0.000 0.819 248 A HN 0.420 nan 8.150 nan 0.000 0.448 249 G N -0.290 108.513 108.800 0.006 0.000 2.434 249 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 249 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 249 G C -0.232 174.681 174.900 0.023 0.000 1.202 249 G CA 1.199 46.307 45.100 0.014 0.000 0.788 249 G HN 0.512 nan 8.290 nan 0.000 0.539 250 P HA -0.028 nan 4.420 nan 0.000 0.218 250 P C 1.963 179.292 177.300 0.048 0.000 1.149 250 P CA 0.327 63.453 63.100 0.042 0.000 0.817 250 P CB -0.033 31.702 31.700 0.059 0.000 0.785 251 L N -0.410 120.848 121.223 0.057 0.000 2.046 251 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 251 L C 2.142 179.035 176.870 0.037 0.000 1.077 251 L CA 1.819 56.696 54.840 0.062 0.000 0.747 251 L CB -1.196 40.894 42.059 0.051 0.000 0.896 251 L HN -0.189 nan 8.230 nan 0.000 0.432 252 V N -0.603 119.326 119.914 0.025 0.000 2.407 252 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 252 V C 2.725 178.833 176.094 0.022 0.000 1.055 252 V CA 1.841 64.154 62.300 0.021 0.000 1.049 252 V CB -0.833 30.999 31.823 0.015 0.000 0.662 252 V HN 0.377 nan 8.190 nan 0.000 0.455 253 K N -0.366 120.048 120.400 0.022 0.000 2.057 253 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 253 K C 2.354 178.965 176.600 0.019 0.000 1.049 253 K CA 1.266 57.565 56.287 0.020 0.000 0.931 253 K CB -0.958 31.553 32.500 0.018 0.000 0.714 253 K HN 0.692 nan 8.250 nan 0.000 0.440 254 A N 0.599 123.432 122.820 0.021 0.000 1.873 254 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 254 A C 2.166 179.760 177.584 0.017 0.000 1.186 254 A CA 1.544 53.591 52.037 0.016 0.000 0.616 254 A CB -0.573 18.438 19.000 0.019 0.000 0.823 254 A HN 0.320 nan 8.150 nan 0.000 0.442 255 L N 0.256 121.492 121.223 0.022 0.000 2.079 255 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 255 L C 1.540 178.423 176.870 0.023 0.000 1.081 255 L CA 2.340 57.193 54.840 0.021 0.000 0.752 255 L CB -0.719 41.353 42.059 0.023 0.000 0.896 255 L HN 0.348 nan 8.230 nan 0.000 0.433 256 D N -0.549 119.867 120.400 0.026 0.000 2.144 256 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 256 D C 2.065 178.385 176.300 0.033 0.000 0.978 256 D CA 1.131 55.150 54.000 0.032 0.000 0.833 256 D CB 0.112 40.929 40.800 0.028 0.000 0.961 256 D HN 0.539 nan 8.370 nan 0.000 0.470 257 E N 0.632 120.846 120.200 0.023 0.000 2.072 257 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 257 E C 2.142 178.753 176.600 0.019 0.000 0.985 257 E CA 0.803 57.216 56.400 0.020 0.000 0.801 257 E CB -0.007 29.700 29.700 0.012 0.000 0.750 257 E HN 0.150 nan 8.360 nan 0.000 0.452 258 A N 1.404 124.231 122.820 0.012 0.000 1.917 258 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 258 A C 2.204 179.789 177.584 0.002 0.000 1.182 258 A CA 1.247 53.285 52.037 0.002 0.000 0.633 258 A CB -0.725 18.273 19.000 -0.004 0.000 0.819 258 A HN 0.149 nan 8.150 nan 0.000 0.448 259 L N -1.064 120.171 121.223 0.020 0.000 2.093 259 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 259 L C 3.119 180.056 176.870 0.112 0.000 1.085 259 L CA 0.906 55.770 54.840 0.040 0.000 0.755 259 L CB -0.584 41.528 42.059 0.088 0.000 0.904 259 L HN 0.464 nan 8.230 nan 0.000 0.435 260 A N 0.599 123.478 122.820 0.098 0.000 1.865 260 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 260 A C 2.190 179.827 177.584 0.087 0.000 1.191 260 A CA 1.688 53.788 52.037 0.104 0.000 0.623 260 A CB -0.692 18.343 19.000 0.059 0.000 0.826 260 A HN 0.327 nan 8.150 nan 0.000 0.444 261 I N -0.351 120.246 120.570 0.045 0.000 2.179 261 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 261 I C 2.406 178.532 176.117 0.015 0.000 1.088 261 I CA 1.254 62.570 61.300 0.028 0.000 1.357 261 I CB -0.356 37.651 38.000 0.012 0.000 1.051 261 I HN 0.290 nan 8.210 nan 0.000 0.409 262 L N -0.409 120.801 121.223 -0.021 0.000 2.083 262 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 262 L C 2.704 179.522 176.870 -0.086 0.000 1.083 262 L CA 1.213 56.007 54.840 -0.077 0.000 0.752 262 L CB -0.930 41.044 42.059 -0.142 0.000 0.899 262 L HN 0.362 nan 8.230 nan 0.000 0.433 263 H N -0.920 118.154 119.070 0.006 0.000 2.389 263 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 263 H C 2.339 177.670 175.328 0.006 0.000 1.081 263 H CA 1.653 57.705 56.048 0.006 0.000 1.345 263 H CB -0.013 29.752 29.762 0.005 0.000 1.393 263 H HN 0.285 nan 8.280 nan 0.000 0.520 264 E N 0.939 121.212 120.200 0.121 0.000 2.077 264 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 264 E C 2.424 179.051 176.600 0.045 0.000 0.989 264 E CA 0.929 57.370 56.400 0.068 0.000 0.800 264 E CB -0.416 29.314 29.700 0.050 0.000 0.746 264 E HN 0.589 nan 8.360 nan 0.000 0.452 265 A N 0.532 123.370 122.820 0.030 0.000 1.969 265 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 265 A C 2.346 179.940 177.584 0.016 0.000 1.169 265 A CA 1.708 53.754 52.037 0.016 0.000 0.635 265 A CB -0.673 18.328 19.000 0.002 0.000 0.810 265 A HN 0.408 nan 8.150 nan 0.000 0.445 266 R N -0.153 120.360 120.500 0.023 0.000 2.075 266 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 266 R C 1.964 178.287 176.300 0.039 0.000 1.126 266 R CA 1.636 57.753 56.100 0.029 0.000 0.963 266 R CB -0.232 30.096 30.300 0.047 0.000 0.858 266 R HN 0.666 nan 8.270 nan 0.000 0.435 267 E N -0.945 119.285 120.200 0.050 0.000 2.077 267 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 267 E C 1.857 178.473 176.600 0.026 0.000 0.989 267 E CA 1.192 57.615 56.400 0.039 0.000 0.800 267 E CB -0.192 29.532 29.700 0.040 0.000 0.746 267 E HN 0.556 nan 8.360 nan 0.000 0.452 268 G N 1.049 109.864 108.800 0.024 0.000 2.404 268 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 268 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 268 G C 1.549 176.457 174.900 0.014 0.000 1.174 268 G CA 0.402 45.512 45.100 0.017 0.000 0.780 268 G HN 0.092 nan 8.290 nan 0.000 0.537 269 L N 1.201 122.433 121.223 0.014 0.000 2.201 269 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 269 L C 2.994 179.871 176.870 0.011 0.000 1.105 269 L CA 1.583 56.429 54.840 0.011 0.000 0.775 269 L CB -0.399 41.665 42.059 0.009 0.000 0.913 269 L HN 0.420 nan 8.230 nan 0.000 0.440 270 T N -3.230 111.332 114.554 0.015 0.000 3.107 270 T HA 0.336 4.686 4.350 -0.000 0.000 0.249 270 T C 0.908 175.615 174.700 0.012 0.000 1.096 270 T CA 0.157 62.266 62.100 0.014 0.000 1.012 270 T CB -0.086 68.793 68.868 0.018 0.000 0.977 270 T HN 0.184 nan 8.240 nan 0.000 0.527 271 A N 1.323 124.150 122.820 0.012 0.000 2.475 271 A HA 0.520 4.840 4.320 -0.000 0.000 0.239 271 A C 1.826 179.414 177.584 0.007 0.000 1.087 271 A CA 0.408 52.450 52.037 0.009 0.000 0.779 271 A CB -0.506 18.500 19.000 0.009 0.000 1.036 271 A HN 0.564 nan 8.150 nan 0.000 0.506 272 E N -0.271 119.933 120.200 0.006 0.000 2.160 272 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 272 E C 1.129 177.731 176.600 0.004 0.000 0.991 272 E CA 1.915 58.318 56.400 0.005 0.000 0.810 272 E CB -0.303 29.399 29.700 0.004 0.000 0.742 272 E HN 0.697 nan 8.360 nan 0.000 0.466 273 Q N 0.045 119.848 119.800 0.004 0.000 2.394 273 Q HA 0.328 4.668 4.340 -0.000 0.000 0.261 273 Q C -2.765 173.237 176.000 0.004 0.000 1.023 273 Q CA -2.400 53.405 55.803 0.003 0.000 0.720 273 Q CB 1.995 30.734 28.738 0.003 0.000 1.241 273 Q HN 0.120 nan 8.270 nan 0.000 0.483 274 P HA -0.029 nan 4.420 nan 0.000 0.264 274 P C -1.066 176.236 177.300 0.004 0.000 1.183 274 P CA 0.280 63.383 63.100 0.005 0.000 0.763 274 P CB 0.460 32.162 31.700 0.004 0.000 0.807 275 N N 2.975 121.678 118.700 0.006 0.000 2.578 275 N HA 0.185 4.925 4.740 -0.000 0.000 0.282 275 N C -0.703 174.812 175.510 0.008 0.000 1.119 275 N CA -0.429 52.625 53.050 0.006 0.000 0.948 275 N CB 1.145 39.636 38.487 0.006 0.000 1.546 275 N HN 0.309 nan 8.380 nan 0.000 0.525 276 I N 0.985 121.559 120.570 0.007 0.000 3.569 276 I HA 0.353 4.523 4.170 -0.000 0.000 0.334 276 I C 1.211 177.335 176.117 0.011 0.000 1.570 276 I CA -0.466 60.840 61.300 0.010 0.000 1.082 276 I CB 0.565 38.570 38.000 0.010 0.000 1.323 276 I HN 0.454 nan 8.210 nan 0.000 0.489 277 E N 1.773 121.978 120.200 0.008 0.000 2.070 277 E HA -0.334 4.016 4.350 -0.000 0.000 0.197 277 E C 2.006 178.615 176.600 0.016 0.000 1.004 277 E CA 2.152 58.557 56.400 0.008 0.000 0.805 277 E CB 0.008 29.711 29.700 0.005 0.000 0.744 277 E HN 0.756 nan 8.360 nan 0.000 0.451 278 Q N -0.126 119.685 119.800 0.018 0.000 2.077 278 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 278 Q C 2.297 178.314 176.000 0.027 0.000 0.989 278 Q CA 1.829 57.646 55.803 0.022 0.000 0.853 278 Q CB -0.192 28.558 28.738 0.020 0.000 0.907 278 Q HN 0.401 nan 8.270 nan 0.000 0.418 279 L N 0.108 121.346 121.223 0.025 0.000 2.027 279 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 279 L C 2.134 179.026 176.870 0.037 0.000 1.074 279 L CA 2.169 57.025 54.840 0.026 0.000 0.745 279 L CB -0.831 41.240 42.059 0.020 0.000 0.898 279 L HN 0.243 nan 8.230 nan 0.000 0.433 280 A N -0.653 122.188 122.820 0.034 0.000 1.858 280 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 280 A C 2.001 179.631 177.584 0.078 0.000 1.190 280 A CA 1.914 53.978 52.037 0.045 0.000 0.617 280 A CB -0.932 18.080 19.000 0.019 0.000 0.827 280 A HN 0.523 nan 8.150 nan 0.000 0.443 281 D N 0.143 120.581 120.400 0.063 0.000 2.117 281 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 281 D C 1.658 178.031 176.300 0.122 0.000 0.987 281 D CA 1.224 55.279 54.000 0.092 0.000 0.829 281 D CB -0.364 40.469 40.800 0.056 0.000 0.961 281 D HN 0.387 nan 8.370 nan 0.000 0.460 282 N N 0.243 118.991 118.700 0.079 0.000 2.216 282 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 282 N C 1.934 177.481 175.510 0.061 0.000 1.017 282 N CA 1.132 54.220 53.050 0.062 0.000 0.861 282 N CB -0.536 37.974 38.487 0.040 0.000 0.986 282 N HN 0.226 nan 8.380 nan 0.000 0.428 283 G N 0.135 108.977 108.800 0.070 0.000 2.421 283 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 283 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 283 G C 1.496 176.445 174.900 0.082 0.000 1.171 283 G CA 0.595 45.731 45.100 0.060 0.000 0.775 283 G HN 0.314 nan 8.290 nan 0.000 0.543 284 Y N 1.383 121.691 120.300 0.013 0.000 2.049 284 Y HA -0.155 4.395 4.550 -0.000 0.000 0.277 284 Y C 3.007 178.921 175.900 0.024 0.000 1.143 284 Y CA 2.189 60.300 58.100 0.018 0.000 1.115 284 Y CB -0.521 37.948 38.460 0.014 0.000 0.975 284 Y HN 0.053 nan 8.280 nan 0.000 0.487 285 R N -0.269 120.227 120.500 -0.006 0.000 2.159 285 R HA -0.266 4.074 4.340 -0.000 0.000 0.249 285 R C 2.394 178.632 176.300 -0.104 0.000 1.136 285 R CA 2.402 58.459 56.100 -0.072 0.000 0.951 285 R CB -0.759 29.559 30.300 0.030 0.000 0.876 285 R HN 0.379 nan 8.270 nan 0.000 0.440 286 S N -0.173 115.499 115.700 -0.047 0.000 2.368 286 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 286 S C 1.743 176.331 174.600 -0.020 0.000 1.030 286 S CA 1.427 59.612 58.200 -0.024 0.000 0.999 286 S CB -0.238 62.956 63.200 -0.010 0.000 0.844 286 S HN 0.261 nan 8.310 nan 0.000 0.459 287 R N 1.949 122.416 120.500 -0.056 0.000 2.070 287 R HA 0.033 4.373 4.340 -0.000 0.000 0.233 287 R C 1.918 178.191 176.300 -0.044 0.000 1.137 287 R CA 1.492 57.584 56.100 -0.013 0.000 0.945 287 R CB -0.869 29.410 30.300 -0.035 0.000 0.845 287 R HN 0.289 nan 8.270 nan 0.000 0.430 288 I N 1.015 121.442 120.570 -0.237 0.000 2.361 288 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 288 I C 2.218 178.261 176.117 -0.124 0.000 1.133 288 I CA 1.352 62.510 61.300 -0.237 0.000 1.413 288 I CB -0.997 36.764 38.000 -0.398 0.000 1.073 288 I HN 0.259 nan 8.210 nan 0.000 0.424 289 R N -0.012 120.439 120.500 -0.082 0.000 2.073 289 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 289 R C 2.406 178.703 176.300 -0.005 0.000 1.134 289 R CA 1.619 57.699 56.100 -0.034 0.000 0.952 289 R CB -0.805 29.490 30.300 -0.008 0.000 0.850 289 R HN 0.347 nan 8.270 nan 0.000 0.433 290 Y N 2.364 122.622 120.300 -0.070 0.000 2.128 290 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 290 Y C 1.880 177.750 175.900 -0.051 0.000 1.154 290 Y CA 1.658 59.725 58.100 -0.054 0.000 1.149 290 Y CB -0.308 38.120 38.460 -0.053 0.000 0.976 290 Y HN 0.075 nan 8.280 nan 0.000 0.505 291 E N 0.145 120.157 120.200 -0.313 0.000 2.118 291 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 291 E C 2.369 178.799 176.600 -0.284 0.000 0.992 291 E CA 1.031 57.210 56.400 -0.368 0.000 0.804 291 E CB -0.366 29.239 29.700 -0.159 0.000 0.741 291 E HN 0.619 nan 8.360 nan 0.000 0.458 292 A N 1.112 123.820 122.820 -0.186 0.000 1.902 292 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 292 A C 1.978 179.483 177.584 -0.132 0.000 1.181 292 A CA 1.064 53.025 52.037 -0.127 0.000 0.623 292 A CB -0.150 18.800 19.000 -0.083 0.000 0.818 292 A HN 0.020 nan 8.150 nan 0.000 0.443 293 R N 0.123 120.528 120.500 -0.159 0.000 2.978 293 R HA 0.513 4.853 4.340 -0.000 0.000 0.298 293 R C -0.525 175.675 176.300 -0.167 0.000 1.296 293 R CA 0.399 56.426 56.100 -0.121 0.000 1.181 293 R CB -1.062 29.201 30.300 -0.061 0.000 1.348 293 R HN 0.572 nan 8.270 nan 0.000 0.585 310 S N 1.062 116.746 115.700 -0.026 0.000 2.749 310 S HA 0.416 4.886 4.470 -0.000 0.000 0.246 310 S C 0.128 174.713 174.600 -0.025 0.000 1.023 310 S CA -0.560 57.622 58.200 -0.030 0.000 1.012 310 S CB -0.032 63.139 63.200 -0.048 0.000 0.942 310 S HN 0.590 nan 8.310 nan 0.000 0.531 311 R N 2.979 123.469 120.500 -0.015 0.000 2.357 311 R HA 0.428 4.768 4.340 -0.000 0.000 0.296 311 R C -2.541 173.757 176.300 -0.004 0.000 1.052 311 R CA -1.832 54.263 56.100 -0.008 0.000 0.988 311 R CB 0.257 30.559 30.300 0.003 0.000 1.025 311 R HN 0.243 nan 8.270 nan 0.000 0.469 312 P HA -0.035 nan 4.420 nan 0.000 0.268 312 P C -0.767 176.533 177.300 0.001 0.000 1.208 312 P CA -0.095 63.000 63.100 -0.009 0.000 0.777 312 P CB 0.815 32.498 31.700 -0.027 0.000 0.875 313 V N 3.403 123.325 119.914 0.013 0.000 2.540 313 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 313 V C -1.191 174.931 176.094 0.048 0.000 1.035 313 V CA -0.818 61.502 62.300 0.034 0.000 0.873 313 V CB 1.392 33.243 31.823 0.046 0.000 0.992 313 V HN 0.245 nan 8.190 nan 0.000 0.428 314 L N 6.550 127.811 121.223 0.064 0.000 2.381 314 L HA 0.805 5.145 4.340 -0.000 0.000 0.274 314 L C 0.482 177.430 176.870 0.130 0.000 0.988 314 L CA -0.123 54.772 54.840 0.090 0.000 0.824 314 L CB 1.769 43.876 42.059 0.081 0.000 1.263 314 L HN 0.847 nan 8.230 nan 0.000 0.410 315 R N 3.936 124.515 120.500 0.131 0.000 2.297 315 R HA 0.816 5.156 4.340 -0.000 0.000 0.308 315 R C -0.867 175.478 176.300 0.074 0.000 1.029 315 R CA -0.313 55.872 56.100 0.142 0.000 0.929 315 R CB 0.187 30.445 30.300 -0.070 0.000 1.046 315 R HN 0.634 nan 8.270 nan 0.000 0.461 316 L N 1.948 123.224 121.223 0.088 0.000 2.331 316 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 316 L C -0.605 176.196 176.870 -0.115 0.000 1.022 316 L CA -1.218 53.709 54.840 0.144 0.000 0.812 316 L CB 2.100 44.367 42.059 0.346 0.000 1.257 316 L HN 0.883 nan 8.230 nan 0.000 0.435 317 H N 0.834 120.000 119.070 0.159 0.000 2.541 317 H HA 0.291 4.847 4.556 -0.000 0.000 0.246 317 H C -2.483 172.719 175.328 -0.211 0.000 1.341 317 H CA -1.786 54.277 56.048 0.025 0.000 1.469 317 H CB 0.497 30.278 29.762 0.032 0.000 1.472 317 H HN 0.282 nan 8.280 nan 0.000 0.503 318 P HA 0.144 nan 4.420 nan 0.000 0.268 318 P C 1.139 177.993 177.300 -0.744 0.000 1.204 318 P CA 0.788 63.077 63.100 -1.351 0.000 0.768 318 P CB 1.056 32.063 31.700 -1.155 0.000 0.842 319 G N 1.235 109.568 108.800 -0.779 0.000 2.213 319 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 319 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 319 G C 0.412 175.278 174.900 -0.057 0.000 0.992 319 G CA -0.119 44.835 45.100 -0.243 0.000 0.632 319 G HN 0.604 nan 8.290 nan 0.000 0.511 320 T N 3.762 118.311 114.554 -0.009 0.000 2.868 320 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 320 T C -2.061 172.755 174.700 0.194 0.000 1.028 320 T CA -0.353 61.809 62.100 0.104 0.000 1.059 320 T CB 1.397 70.346 68.868 0.135 0.000 0.991 320 T HN 0.135 nan 8.240 nan 0.000 0.531 321 P HA 0.072 nan 4.420 nan 0.000 0.267 321 P C 0.254 177.619 177.300 0.108 0.000 1.209 321 P CA 0.022 63.181 63.100 0.098 0.000 0.763 321 P CB 0.042 31.770 31.700 0.046 0.000 0.816 322 N N 2.511 121.259 118.700 0.080 0.000 2.721 322 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 322 N C 0.877 176.405 175.510 0.029 0.000 1.072 322 N CA 0.780 53.835 53.050 0.008 0.000 0.710 322 N CB -1.121 37.367 38.487 0.001 0.000 0.993 322 N HN 0.660 nan 8.380 nan 0.000 0.547 323 W N 0.956 122.249 121.300 -0.010 0.000 2.363 323 W HA -0.137 4.523 4.660 -0.000 0.000 0.296 323 W C 1.482 177.995 176.519 -0.009 0.000 1.212 323 W CA 1.369 58.717 57.345 0.006 0.000 1.260 323 W CB -0.875 28.593 29.460 0.014 0.000 1.131 323 W HN 0.407 nan 8.180 nan 0.000 0.530 324 E N 2.098 121.645 120.200 -1.089 0.000 2.333 324 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 324 E C 1.842 178.278 176.600 -0.275 0.000 1.010 324 E CA 1.683 57.475 56.400 -1.013 0.000 0.841 324 E CB -0.840 28.292 29.700 -0.947 0.000 0.757 324 E HN 0.454 nan 8.360 nan 0.000 0.508 325 K N 0.427 120.753 120.400 -0.122 0.000 2.103 325 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 325 K C 2.140 178.727 176.600 -0.022 0.000 1.048 325 K CA 1.429 57.705 56.287 -0.019 0.000 0.930 325 K CB 0.115 32.604 32.500 -0.018 0.000 0.716 325 K HN 0.011 nan 8.250 nan 0.000 0.444 326 Q N 0.512 120.309 119.800 -0.005 0.000 2.291 326 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 326 Q C 2.131 178.131 176.000 0.001 0.000 0.970 326 Q CA 0.862 56.716 55.803 0.085 0.000 0.876 326 Q CB -0.068 28.767 28.738 0.161 0.000 0.935 326 Q HN 0.409 nan 8.270 nan 0.000 0.455 327 L N -0.242 120.853 121.223 -0.213 0.000 2.056 327 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 327 L C 2.235 178.911 176.870 -0.324 0.000 1.078 327 L CA 0.866 55.410 54.840 -0.493 0.000 0.749 327 L CB -0.300 41.026 42.059 -1.221 0.000 0.901 327 L HN 0.161 nan 8.230 nan 0.000 0.433 328 I N -1.380 119.082 120.570 -0.180 0.000 2.546 328 I HA -0.290 3.880 4.170 -0.000 0.000 0.255 328 I C 2.495 178.650 176.117 0.063 0.000 1.163 328 I CA 0.940 62.221 61.300 -0.033 0.000 1.457 328 I CB -0.416 37.462 38.000 -0.203 0.000 1.092 328 I HN 0.374 nan 8.210 nan 0.000 0.434 329 H N 1.052 120.093 119.070 -0.049 0.000 2.326 329 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 329 H C 2.343 177.678 175.328 0.013 0.000 1.081 329 H CA 1.368 57.408 56.048 -0.013 0.000 1.334 329 H CB 0.358 30.117 29.762 -0.005 0.000 1.385 329 H HN 0.322 nan 8.280 nan 0.000 0.504 330 A N 1.037 123.853 122.820 -0.006 0.000 1.877 330 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 330 A C 2.287 179.883 177.584 0.020 0.000 1.186 330 A CA 1.764 53.780 52.037 -0.034 0.000 0.620 330 A CB -0.720 18.298 19.000 0.028 0.000 0.822 330 A HN 0.675 nan 8.150 nan 0.000 0.443 331 E N -0.775 119.478 120.200 0.089 0.000 2.049 331 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 331 E C 2.026 178.665 176.600 0.065 0.000 1.007 331 E CA 1.962 58.440 56.400 0.129 0.000 0.809 331 E CB -0.247 29.579 29.700 0.211 0.000 0.749 331 E HN 0.552 nan 8.360 nan 0.000 0.450 332 T N 1.211 115.792 114.554 0.045 0.000 2.720 332 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 332 T C 1.775 176.477 174.700 0.004 0.000 1.037 332 T CA 1.261 63.378 62.100 0.029 0.000 1.144 332 T CB -0.101 68.798 68.868 0.051 0.000 0.864 332 T HN 0.183 nan 8.240 nan 0.000 0.444 333 L N 0.164 121.365 121.223 -0.038 0.000 2.558 333 L HA 0.264 4.604 4.340 -0.000 0.000 0.225 333 L C 1.759 178.614 176.870 -0.025 0.000 1.128 333 L CA 0.241 55.048 54.840 -0.055 0.000 0.868 333 L CB -0.501 41.473 42.059 -0.143 0.000 1.006 333 L HN 0.458 nan 8.230 nan 0.000 0.454 334 G N 1.054 109.853 108.800 -0.001 0.000 2.246 334 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.273 334 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.273 334 G C 0.336 175.245 174.900 0.015 0.000 1.055 334 G CA 0.214 45.327 45.100 0.021 0.000 0.851 334 G HN 0.506 nan 8.290 nan 0.000 0.500 335 A N -0.271 122.548 122.820 -0.003 0.000 2.304 335 A HA 0.826 5.146 4.320 -0.000 0.000 0.271 335 A C 0.909 178.511 177.584 0.030 0.000 1.091 335 A CA 0.270 52.303 52.037 -0.006 0.000 0.812 335 A CB 0.409 19.379 19.000 -0.050 0.000 1.056 335 A HN 1.233 nan 8.150 nan 0.000 0.489 336 R N 0.549 121.067 120.500 0.031 0.000 2.596 336 R HA 0.780 5.120 4.340 -0.000 0.000 0.267 336 R C -0.513 175.817 176.300 0.050 0.000 1.026 336 R CA -0.472 55.654 56.100 0.044 0.000 1.087 336 R CB 0.731 31.051 30.300 0.033 0.000 1.132 336 R HN 0.815 nan 8.270 nan 0.000 0.531 337 I N -3.723 116.879 120.570 0.054 0.000 2.934 337 I HA 0.746 4.916 4.170 -0.000 0.000 0.306 337 I C -0.978 175.159 176.117 0.034 0.000 1.110 337 I CA -1.003 60.342 61.300 0.075 0.000 1.019 337 I CB 2.320 40.398 38.000 0.131 0.000 1.227 337 I HN 0.894 nan 8.210 nan 0.000 0.434 338 E N 3.780 124.016 120.200 0.061 0.000 2.260 338 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 338 E C -0.872 175.731 176.600 0.005 0.000 0.887 338 E CA -0.668 55.717 56.400 -0.024 0.000 0.777 338 E CB 1.611 31.280 29.700 -0.051 0.000 1.205 338 E HN 1.059 nan 8.360 nan 0.000 0.414 339 V N 0.589 120.449 119.914 -0.090 0.000 2.405 339 V HA 0.759 4.879 4.120 -0.000 0.000 0.264 339 V C -0.031 175.972 176.094 -0.151 0.000 1.048 339 V CA -0.595 61.679 62.300 -0.043 0.000 0.966 339 V CB -1.110 30.683 31.823 -0.050 0.000 1.015 339 V HN 0.660 nan 8.190 nan 0.000 0.477 340 F N 0.000 119.834 119.950 -0.193 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.898 58.000 -0.171 0.000 1.383 340 F CB 0.000 38.838 39.000 -0.270 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574