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 1bx1_1_A DATA FIRST_RESID 19 DATA SEQUENCE HSKKMEEGIT VNKFKPKTPY VGRCLLNTKI TGDDAPGETW HMVFSHEGEI DATA SEQUENCE PYREGQSVGV IPDGEDKNGK PHKLRLYSIA SSALGDFGDA KSVSLCVKRL DATA SEQUENCE IYTNDAGETI KGVCSNFLCD LKPGAEVKLT GPVGKEMLMP KDPNATIIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HDDYKFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPDNFR LDFAVSREQT NEKGEKMYIQ TRMAQYAVEL WEMLKKDNTY DATA SEQUENCE FYMCGLKGME KGIDDIMVSL AAAEGIDWIE YKRQLKKAEQ WNVQVY 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.349 175.328 0.036 0.000 0.993 19 H CA 0.000 56.065 56.048 0.028 0.000 1.023 19 H CB 0.000 29.780 29.762 0.030 0.000 1.292 20 S N 0.680 116.462 115.700 0.136 0.000 2.536 20 S HA 0.383 4.857 4.470 0.006 0.000 0.298 20 S C 0.642 175.302 174.600 0.101 0.000 1.083 20 S CA -0.785 57.474 58.200 0.098 0.000 0.995 20 S CB 1.412 64.648 63.200 0.061 0.000 1.058 20 S HN 0.608 nan 8.310 nan 0.000 0.488 21 K N 1.398 121.865 120.400 0.113 0.000 2.393 21 K HA 0.197 4.521 4.320 0.006 0.000 0.193 21 K C 0.099 176.719 176.600 0.033 0.000 1.026 21 K CA 0.413 56.772 56.287 0.120 0.000 1.064 21 K CB 0.268 32.914 32.500 0.244 0.000 0.833 21 K HN 0.395 nan 8.250 nan 0.000 0.521 22 K N 0.567 120.987 120.400 0.032 0.000 2.185 22 K HA 0.341 4.665 4.320 0.006 0.000 0.240 22 K C -0.126 176.458 176.600 -0.027 0.000 0.983 22 K CA -0.618 55.661 56.287 -0.013 0.000 0.873 22 K CB 1.371 33.894 32.500 0.038 0.000 1.118 22 K HN -0.117 nan 8.250 nan 0.000 0.441 23 M N 2.565 122.122 119.600 -0.072 0.000 3.442 23 M HA 0.007 4.491 4.480 0.006 0.000 0.232 23 M C 0.399 176.670 176.300 -0.049 0.000 1.508 23 M CA 0.552 55.803 55.300 -0.081 0.000 1.647 23 M CB -0.337 32.169 32.600 -0.157 0.000 1.126 23 M HN 0.543 nan 8.290 nan 0.000 0.557 24 E N 0.184 120.374 120.200 -0.018 0.000 2.415 24 E HA -0.011 4.343 4.350 0.006 0.000 0.197 24 E C -0.238 176.359 176.600 -0.005 0.000 1.007 24 E CA 0.214 56.612 56.400 -0.003 0.000 0.890 24 E CB 0.520 30.227 29.700 0.013 0.000 0.891 24 E HN 0.539 nan 8.360 nan 0.000 0.496 25 E N 0.372 120.567 120.200 -0.008 0.000 2.415 25 E HA 0.177 4.531 4.350 0.006 0.000 0.260 25 E C 0.605 177.198 176.600 -0.012 0.000 1.016 25 E CA 0.732 57.129 56.400 -0.005 0.000 0.924 25 E CB 0.456 30.155 29.700 -0.002 0.000 0.961 25 E HN 0.275 nan 8.360 nan 0.000 0.459 26 G N 2.872 111.667 108.800 -0.007 0.000 2.176 26 G HA2 -0.294 3.670 3.960 0.006 0.000 0.252 26 G HA3 -0.294 3.670 3.960 0.006 0.000 0.252 26 G C 0.361 175.254 174.900 -0.012 0.000 1.024 26 G CA 0.366 45.460 45.100 -0.010 0.000 0.755 26 G HN 0.626 nan 8.290 nan 0.000 0.507 27 I N -2.053 118.512 120.570 -0.007 0.000 2.823 27 I HA 0.748 4.922 4.170 0.006 0.000 0.290 27 I C 0.285 176.404 176.117 0.003 0.000 1.091 27 I CA -0.492 60.806 61.300 -0.002 0.000 1.365 27 I CB 1.231 39.235 38.000 0.007 0.000 1.427 27 I HN -0.006 nan 8.210 nan 0.000 0.583 28 T N 4.098 118.659 114.554 0.011 0.000 2.797 28 T HA 0.608 4.961 4.350 0.006 0.000 0.279 28 T C -0.493 174.221 174.700 0.023 0.000 0.991 28 T CA -0.436 61.670 62.100 0.010 0.000 0.979 28 T CB 1.736 70.610 68.868 0.010 0.000 0.943 28 T HN 0.453 nan 8.240 nan 0.000 0.444 29 V N 3.801 123.723 119.914 0.013 0.000 2.623 29 V HA 0.407 4.531 4.120 0.006 0.000 0.304 29 V C 0.266 176.366 176.094 0.010 0.000 1.054 29 V CA -1.055 61.257 62.300 0.020 0.000 0.882 29 V CB 1.506 33.338 31.823 0.016 0.000 1.002 29 V HN 1.095 nan 8.190 nan 0.000 0.424 30 N N 2.507 121.224 118.700 0.028 0.000 2.725 30 N HA -0.240 4.504 4.740 0.006 0.000 0.251 30 N C 1.424 176.918 175.510 -0.027 0.000 1.031 30 N CA 0.938 54.003 53.050 0.024 0.000 0.720 30 N CB -0.346 38.151 38.487 0.018 0.000 0.930 30 N HN 0.825 nan 8.380 nan 0.000 0.543 31 K N -0.155 120.210 120.400 -0.058 0.000 2.097 31 K HA -0.047 4.277 4.320 0.006 0.000 0.205 31 K C -0.189 176.138 176.600 -0.454 0.000 1.050 31 K CA 1.094 57.227 56.287 -0.256 0.000 0.938 31 K CB 0.156 32.492 32.500 -0.274 0.000 0.718 31 K HN 0.208 nan 8.250 nan 0.000 0.442 32 F N 1.208 121.182 119.950 0.040 0.000 2.458 32 F HA 0.405 4.936 4.527 0.006 0.000 0.336 32 F C -0.119 175.707 175.800 0.043 0.000 1.114 32 F CA -0.776 57.259 58.000 0.058 0.000 0.987 32 F CB 1.903 40.962 39.000 0.098 0.000 1.130 32 F HN -0.250 nan 8.300 nan 0.000 0.458 33 K N 3.390 123.904 120.400 0.190 0.000 2.306 33 K HA 0.420 4.744 4.320 0.006 0.000 0.236 33 K C -2.048 174.616 176.600 0.107 0.000 1.013 33 K CA -1.790 54.566 56.287 0.114 0.000 0.857 33 K CB 1.476 34.011 32.500 0.059 0.000 1.214 33 K HN 0.135 nan 8.250 nan 0.000 0.449 34 P HA -0.168 nan 4.420 nan 0.000 0.216 34 P C 0.393 177.718 177.300 0.042 0.000 1.150 34 P CA 1.418 64.547 63.100 0.050 0.000 0.843 34 P CB 0.259 31.978 31.700 0.033 0.000 0.787 35 K N -1.224 119.200 120.400 0.041 0.000 2.366 35 K HA 0.030 4.353 4.320 0.006 0.000 0.198 35 K C 0.335 176.962 176.600 0.046 0.000 1.044 35 K CA 1.267 57.573 56.287 0.031 0.000 0.973 35 K CB -0.180 32.334 32.500 0.023 0.000 0.767 35 K HN 0.266 nan 8.250 nan 0.000 0.475 36 T N -0.055 114.547 114.554 0.079 0.000 3.446 36 T HA 0.240 4.594 4.350 0.006 0.000 0.289 36 T C -2.794 172.037 174.700 0.219 0.000 1.203 36 T CA -1.703 60.469 62.100 0.119 0.000 1.645 36 T CB 1.391 70.325 68.868 0.109 0.000 0.841 36 T HN -0.147 nan 8.240 nan 0.000 0.617 37 P HA 0.283 nan 4.420 nan 0.000 0.278 37 P C -0.963 176.368 177.300 0.052 0.000 1.258 37 P CA -0.589 62.598 63.100 0.145 0.000 0.811 37 P CB 0.985 32.708 31.700 0.039 0.000 1.063 38 Y N 1.110 121.215 120.300 -0.326 0.000 2.313 38 Y HA 0.337 4.891 4.550 0.006 0.000 0.332 38 Y C -0.616 175.095 175.900 -0.316 0.000 1.071 38 Y CA -0.445 57.268 58.100 -0.646 0.000 1.169 38 Y CB 0.822 38.383 38.460 -1.499 0.000 1.192 38 Y HN 0.017 nan 8.280 nan 0.000 0.487 39 V N 7.610 126.890 119.914 -1.057 0.000 2.318 39 V HA 0.502 4.626 4.120 0.006 0.000 0.271 39 V C 0.645 176.245 176.094 -0.823 0.000 1.030 39 V CA -0.115 61.773 62.300 -0.687 0.000 0.844 39 V CB 0.280 31.860 31.823 -0.405 0.000 1.015 39 V HN 1.010 nan 8.190 nan 0.000 0.460 40 G N 4.351 112.909 108.800 -0.402 0.000 2.552 40 G HA2 0.709 4.673 3.960 0.006 0.000 0.318 40 G HA3 0.709 4.673 3.960 0.006 0.000 0.318 40 G C -0.697 174.128 174.900 -0.125 0.000 1.240 40 G CA -0.806 44.256 45.100 -0.064 0.000 1.002 40 G HN 0.560 nan 8.290 nan 0.000 0.493 41 R N -1.498 118.994 120.500 -0.013 0.000 2.686 41 R HA 0.402 4.746 4.340 0.006 0.000 0.286 41 R C -0.885 175.465 176.300 0.084 0.000 0.969 41 R CA -0.606 55.477 56.100 -0.028 0.000 0.898 41 R CB 1.998 32.295 30.300 -0.005 0.000 1.183 41 R HN 0.586 nan 8.270 nan 0.000 0.456 42 C N 5.116 124.462 119.300 0.076 0.000 2.629 42 C HA 0.232 4.696 4.460 0.006 0.000 0.410 42 C C 1.506 176.591 174.990 0.159 0.000 1.339 42 C CA -0.294 58.884 59.018 0.268 0.000 1.810 42 C CB -0.943 26.900 27.740 0.172 0.000 2.549 42 C HN 0.852 nan 8.230 nan 0.000 0.589 43 L N 4.355 125.679 121.223 0.168 0.000 2.269 43 L HA 0.321 4.665 4.340 0.006 0.000 0.200 43 L C 0.057 176.979 176.870 0.088 0.000 1.069 43 L CA 0.656 55.550 54.840 0.090 0.000 0.804 43 L CB -0.319 41.783 42.059 0.072 0.000 0.987 43 L HN 0.515 nan 8.230 nan 0.000 0.468 44 L N -0.886 120.397 121.223 0.099 0.000 2.424 44 L HA 0.453 4.796 4.340 0.006 0.000 0.258 44 L C -1.007 175.909 176.870 0.076 0.000 0.995 44 L CA -0.322 54.579 54.840 0.102 0.000 0.821 44 L CB 2.090 44.237 42.059 0.147 0.000 1.383 44 L HN -0.134 nan 8.230 nan 0.000 0.410 45 N N 0.205 118.981 118.700 0.127 0.000 2.571 45 N HA 0.481 5.225 4.740 0.006 0.000 0.286 45 N C -1.792 173.922 175.510 0.339 0.000 1.138 45 N CA -0.271 52.897 53.050 0.197 0.000 0.859 45 N CB 1.821 40.390 38.487 0.136 0.000 1.414 45 N HN 0.581 nan 8.380 nan 0.000 0.529 46 T N 1.612 116.348 114.554 0.303 0.000 2.841 46 T HA 0.341 4.695 4.350 0.006 0.000 0.283 46 T C -0.113 174.466 174.700 -0.201 0.000 1.000 46 T CA -0.633 61.530 62.100 0.105 0.000 0.977 46 T CB 1.786 70.687 68.868 0.056 0.000 0.979 46 T HN 0.268 nan 8.240 nan 0.000 0.446 47 K N 3.109 123.021 120.400 -0.813 0.000 2.316 47 K HA 0.296 4.620 4.320 0.006 0.000 0.289 47 K C 1.050 177.290 176.600 -0.600 0.000 1.070 47 K CA -0.387 55.103 56.287 -1.329 0.000 0.928 47 K CB 0.102 31.716 32.500 -1.477 0.000 1.039 47 K HN 0.710 nan 8.250 nan 0.000 0.480 48 I N 0.691 120.985 120.570 -0.460 0.000 3.956 48 I HA 0.099 4.273 4.170 0.006 0.000 0.333 48 I C 0.063 176.010 176.117 -0.283 0.000 1.302 48 I CA -0.545 60.563 61.300 -0.320 0.000 1.122 48 I CB 0.276 38.085 38.000 -0.317 0.000 1.013 48 I HN 0.323 nan 8.210 nan 0.000 0.405 49 T N -0.903 113.484 114.554 -0.279 0.000 2.945 49 T HA 0.724 5.078 4.350 0.006 0.000 0.286 49 T C 0.507 175.103 174.700 -0.173 0.000 1.025 49 T CA -0.364 61.621 62.100 -0.192 0.000 1.039 49 T CB 1.838 70.624 68.868 -0.138 0.000 1.068 49 T HN 0.203 nan 8.240 nan 0.000 0.497 50 G N -0.152 108.574 108.800 -0.124 0.000 2.580 50 G HA2 0.269 4.232 3.960 0.006 0.000 0.278 50 G HA3 0.269 4.232 3.960 0.006 0.000 0.278 50 G C 0.414 175.267 174.900 -0.078 0.000 1.212 50 G CA -0.627 44.412 45.100 -0.101 0.000 0.939 50 G HN 0.820 nan 8.290 nan 0.000 0.513 51 D N -0.747 119.617 120.400 -0.060 0.000 2.219 51 D HA -0.133 4.510 4.640 0.006 0.000 0.205 51 D C 1.698 177.984 176.300 -0.022 0.000 0.970 51 D CA 1.059 55.037 54.000 -0.037 0.000 0.851 51 D CB 0.180 40.963 40.800 -0.028 0.000 0.943 51 D HN 0.451 nan 8.370 nan 0.000 0.488 52 D N 1.699 122.083 120.400 -0.026 0.000 2.087 52 D HA -0.125 4.519 4.640 0.006 0.000 0.192 52 D C 0.442 176.736 176.300 -0.010 0.000 0.993 52 D CA 0.864 54.854 54.000 -0.017 0.000 0.828 52 D CB -0.333 40.453 40.800 -0.022 0.000 0.968 52 D HN 0.015 nan 8.370 nan 0.000 0.448 53 A N 1.272 124.081 122.820 -0.019 0.000 2.608 53 A HA 0.016 4.340 4.320 0.006 0.000 0.246 53 A C -1.932 175.659 177.584 0.012 0.000 0.998 53 A CA -0.043 51.989 52.037 -0.009 0.000 0.796 53 A CB -0.410 18.574 19.000 -0.026 0.000 0.895 53 A HN 0.344 nan 8.150 nan 0.000 0.508 54 P HA 0.397 nan 4.420 nan 0.000 0.268 54 P C 0.372 177.704 177.300 0.054 0.000 1.541 54 P CA 1.348 64.472 63.100 0.041 0.000 1.093 54 P CB -0.174 31.554 31.700 0.046 0.000 1.551 55 G N 3.191 112.026 108.800 0.059 0.000 2.675 55 G HA2 -0.092 3.871 3.960 0.006 0.000 0.686 55 G HA3 -0.092 3.871 3.960 0.006 0.000 0.686 55 G C -1.209 173.739 174.900 0.079 0.000 1.215 55 G CA -0.933 44.217 45.100 0.083 0.000 0.777 55 G HN 0.481 nan 8.290 nan 0.000 0.638 56 E N -0.149 120.129 120.200 0.129 0.000 2.202 56 E HA 0.727 5.081 4.350 0.006 0.000 0.272 56 E C -0.481 176.230 176.600 0.185 0.000 0.951 56 E CA -0.806 55.669 56.400 0.125 0.000 0.813 56 E CB 2.023 31.884 29.700 0.267 0.000 1.151 56 E HN 0.413 nan 8.360 nan 0.000 0.398 57 T N 1.565 116.151 114.554 0.053 0.000 2.881 57 T HA 0.369 4.723 4.350 0.006 0.000 0.290 57 T C -1.383 173.303 174.700 -0.023 0.000 1.000 57 T CA -0.760 61.411 62.100 0.119 0.000 0.978 57 T CB 0.482 69.379 68.868 0.048 0.000 0.997 57 T HN 0.324 nan 8.240 nan 0.000 0.443 58 W N 1.417 122.719 121.300 0.004 0.000 2.689 58 W HA 0.542 5.205 4.660 0.005 0.000 0.340 58 W C -0.041 176.494 176.519 0.027 0.000 1.060 58 W CA -0.785 56.560 57.345 0.001 0.000 1.218 58 W CB 0.818 30.264 29.460 -0.024 0.000 1.410 58 W HN 0.668 nan 8.180 nan 0.000 0.528 59 H N 3.986 123.142 119.070 0.144 0.000 2.551 59 H HA 0.587 5.147 4.556 0.006 0.000 0.321 59 H C -0.381 174.968 175.328 0.036 0.000 1.028 59 H CA -0.677 55.423 56.048 0.087 0.000 1.215 59 H CB 0.630 30.451 29.762 0.099 0.000 1.414 59 H HN 0.416 nan 8.280 nan 0.000 0.480 60 M N 3.619 122.934 119.600 -0.475 0.000 2.530 60 M HA 0.634 5.118 4.480 0.006 0.000 0.307 60 M C -1.748 174.090 176.300 -0.771 0.000 1.161 60 M CA -1.292 53.727 55.300 -0.469 0.000 0.903 60 M CB 2.348 34.711 32.600 -0.396 0.000 1.711 60 M HN 0.236 nan 8.290 nan 0.000 0.451 61 V N 3.161 122.764 119.914 -0.519 0.000 2.448 61 V HA 0.598 4.722 4.120 0.006 0.000 0.295 61 V C -1.102 174.852 176.094 -0.233 0.000 1.025 61 V CA -0.378 61.694 62.300 -0.380 0.000 0.859 61 V CB 1.438 33.256 31.823 -0.008 0.000 0.988 61 V HN 0.722 nan 8.190 nan 0.000 0.431 62 F N 1.476 121.447 119.950 0.036 0.000 2.507 62 F HA 0.623 5.153 4.527 0.006 0.000 0.327 62 F C 0.640 176.509 175.800 0.115 0.000 1.068 62 F CA -1.180 56.855 58.000 0.058 0.000 0.965 62 F CB 1.985 41.013 39.000 0.047 0.000 1.192 62 F HN 0.414 nan 8.300 nan 0.000 0.476 63 S N 0.240 116.127 115.700 0.311 0.000 2.537 63 S HA 0.344 4.818 4.470 0.006 0.000 0.275 63 S C 0.044 174.817 174.600 0.289 0.000 1.272 63 S CA -0.229 58.086 58.200 0.192 0.000 1.050 63 S CB 0.019 63.284 63.200 0.108 0.000 0.961 63 S HN 0.815 nan 8.310 nan 0.000 0.496 64 H N 1.015 120.169 119.070 0.140 0.000 3.398 64 H HA 0.458 5.018 4.556 0.006 0.000 0.260 64 H C 0.046 175.326 175.328 -0.080 0.000 1.189 64 H CA 0.000 56.047 56.048 -0.002 0.000 1.145 64 H CB -0.090 29.579 29.762 -0.155 0.000 1.599 64 H HN 0.587 nan 8.280 nan 0.000 0.615 65 E N 1.020 121.122 120.200 -0.163 0.000 2.494 65 E HA -0.247 4.106 4.350 0.006 0.000 0.249 65 E C 1.324 177.867 176.600 -0.095 0.000 1.184 65 E CA 1.338 57.679 56.400 -0.098 0.000 0.727 65 E CB -2.015 27.716 29.700 0.051 0.000 1.281 65 E HN 1.061 nan 8.360 nan 0.000 0.405 66 G N -0.111 108.559 108.800 -0.217 0.000 2.168 66 G HA2 -0.380 3.584 3.960 0.006 0.000 0.263 66 G HA3 -0.380 3.584 3.960 0.006 0.000 0.263 66 G C 0.746 175.749 174.900 0.172 0.000 0.977 66 G CA 0.613 45.736 45.100 0.040 0.000 0.659 66 G HN 0.336 nan 8.290 nan 0.000 0.533 67 E N -0.461 119.843 120.200 0.174 0.000 2.285 67 E HA 0.100 4.454 4.350 0.006 0.000 0.194 67 E C 1.360 178.040 176.600 0.133 0.000 0.997 67 E CA 0.516 56.968 56.400 0.086 0.000 0.845 67 E CB 0.228 29.828 29.700 -0.167 0.000 0.782 67 E HN 0.680 nan 8.360 nan 0.000 0.491 68 I N 3.738 124.309 120.570 0.001 0.000 2.361 68 I HA 0.128 4.302 4.170 0.006 0.000 0.282 68 I C -2.176 173.913 176.117 -0.046 0.000 1.075 68 I CA -1.821 59.424 61.300 -0.091 0.000 1.205 68 I CB 1.354 39.115 38.000 -0.398 0.000 1.406 68 I HN -0.280 nan 8.210 nan 0.000 0.481 69 P HA 0.077 nan 4.420 nan 0.000 0.231 69 P C -0.811 176.473 177.300 -0.027 0.000 1.811 69 P CA -0.119 62.965 63.100 -0.026 0.000 1.051 69 P CB -0.595 31.105 31.700 -0.001 0.000 1.951 70 Y N 0.467 120.742 120.300 -0.042 0.000 2.326 70 Y HA 0.621 5.175 4.550 0.007 0.000 0.324 70 Y C 0.355 176.241 175.900 -0.022 0.000 1.291 70 Y CA -1.403 56.676 58.100 -0.034 0.000 1.348 70 Y CB 0.794 39.222 38.460 -0.053 0.000 1.294 70 Y HN 0.028 nan 8.280 nan 0.000 0.525 71 R N 0.729 121.333 120.500 0.174 0.000 2.778 71 R HA 0.321 4.665 4.340 0.006 0.000 0.277 71 R C -1.076 175.337 176.300 0.188 0.000 0.977 71 R CA -0.926 55.215 56.100 0.069 0.000 0.950 71 R CB 1.238 31.541 30.300 0.005 0.000 1.165 71 R HN 0.821 nan 8.270 nan 0.000 0.474 72 E N 0.390 120.650 120.200 0.101 0.000 2.529 72 E HA 0.135 4.488 4.350 0.006 0.000 0.259 72 E C 0.809 177.537 176.600 0.215 0.000 0.966 72 E CA 1.946 58.444 56.400 0.163 0.000 0.937 72 E CB 0.559 30.294 29.700 0.059 0.000 0.923 72 E HN 0.816 nan 8.360 nan 0.000 0.468 73 G N 2.242 111.200 108.800 0.263 0.000 2.213 73 G HA2 -0.292 3.672 3.960 0.006 0.000 0.236 73 G HA3 -0.292 3.672 3.960 0.006 0.000 0.236 73 G C 0.324 175.292 174.900 0.114 0.000 0.991 73 G CA 0.008 45.258 45.100 0.250 0.000 0.629 73 G HN 0.466 nan 8.290 nan 0.000 0.517 74 Q N 0.300 120.156 119.800 0.092 0.000 2.316 74 Q HA 0.680 5.024 4.340 0.006 0.000 0.215 74 Q C -0.031 175.958 176.000 -0.018 0.000 1.020 74 Q CA 0.235 56.069 55.803 0.051 0.000 0.970 74 Q CB 1.088 29.875 28.738 0.081 0.000 1.187 74 Q HN 0.342 nan 8.270 nan 0.000 0.546 75 S N -0.297 115.389 115.700 -0.023 0.000 2.671 75 S HA 0.685 5.159 4.470 0.006 0.000 0.299 75 S C -0.934 173.644 174.600 -0.037 0.000 1.116 75 S CA -0.878 57.294 58.200 -0.048 0.000 0.912 75 S CB 1.760 64.934 63.200 -0.042 0.000 1.130 75 S HN 0.476 nan 8.310 nan 0.000 0.501 76 V N -1.175 118.728 119.914 -0.017 0.000 2.914 76 V HA 1.008 5.132 4.120 0.006 0.000 0.314 76 V C 0.152 176.293 176.094 0.078 0.000 1.084 76 V CA -0.874 61.439 62.300 0.021 0.000 0.963 76 V CB 1.265 33.093 31.823 0.008 0.000 1.025 76 V HN 0.961 nan 8.190 nan 0.000 0.432 77 G N 1.009 109.858 108.800 0.082 0.000 2.367 77 G HA2 0.617 4.581 3.960 0.006 0.000 0.314 77 G HA3 0.617 4.581 3.960 0.006 0.000 0.314 77 G C -1.069 173.908 174.900 0.129 0.000 1.130 77 G CA -0.704 44.454 45.100 0.096 0.000 0.864 77 G HN 0.965 nan 8.290 nan 0.000 0.486 78 V N 2.731 122.752 119.914 0.179 0.000 2.540 78 V HA 0.372 4.495 4.120 0.006 0.000 0.302 78 V C -0.175 175.973 176.094 0.089 0.000 1.035 78 V CA -0.574 61.812 62.300 0.144 0.000 0.873 78 V CB 1.718 33.656 31.823 0.193 0.000 0.992 78 V HN 0.638 nan 8.190 nan 0.000 0.428 79 I N 7.807 128.389 120.570 0.021 0.000 2.307 79 I HA 0.318 4.491 4.170 0.006 0.000 0.287 79 I C -2.037 173.982 176.117 -0.163 0.000 1.054 79 I CA -1.748 59.533 61.300 -0.032 0.000 1.218 79 I CB 1.719 39.703 38.000 -0.026 0.000 1.398 79 I HN 0.435 nan 8.210 nan 0.000 0.475 80 P HA 0.077 nan 4.420 nan 0.000 0.271 80 P C -0.766 176.130 177.300 -0.674 0.000 1.218 80 P CA -0.300 62.308 63.100 -0.820 0.000 0.780 80 P CB 0.790 32.111 31.700 -0.633 0.000 0.901 81 D N 0.467 120.208 120.400 -1.097 0.000 2.423 81 D HA 0.389 5.033 4.640 0.006 0.000 0.238 81 D C 1.208 177.424 176.300 -0.141 0.000 1.142 81 D CA 1.444 55.190 54.000 -0.424 0.000 0.884 81 D CB 0.190 40.843 40.800 -0.245 0.000 1.199 81 D HN 0.725 nan 8.370 nan 0.000 0.438 82 G N 1.294 110.055 108.800 -0.065 0.000 2.434 82 G HA2 0.012 3.976 3.960 0.006 0.000 0.671 82 G HA3 0.012 3.976 3.960 0.006 0.000 0.671 82 G C -1.259 173.482 174.900 -0.264 0.000 1.280 82 G CA -0.824 44.245 45.100 -0.051 0.000 0.975 82 G HN 0.487 nan 8.290 nan 0.000 0.510 83 E N 0.035 120.012 120.200 -0.372 0.000 2.336 83 E HA 0.546 4.900 4.350 0.006 0.000 0.267 83 E C -0.710 175.536 176.600 -0.589 0.000 0.906 83 E CA -0.770 55.333 56.400 -0.494 0.000 0.781 83 E CB 1.783 31.345 29.700 -0.231 0.000 1.261 83 E HN 0.741 nan 8.360 nan 0.000 0.436 84 D N 0.173 120.284 120.400 -0.482 0.000 2.414 84 D HA -0.033 4.611 4.640 0.006 0.000 0.259 84 D C 0.792 177.035 176.300 -0.096 0.000 1.269 84 D CA -0.534 53.343 54.000 -0.206 0.000 1.028 84 D CB 0.480 41.228 40.800 -0.087 0.000 1.093 84 D HN 0.530 nan 8.370 nan 0.000 0.545 85 K N -0.947 119.437 120.400 -0.027 0.000 2.442 85 K HA -0.108 4.216 4.320 0.006 0.000 0.199 85 K C 0.194 176.777 176.600 -0.028 0.000 1.044 85 K CA 0.877 57.153 56.287 -0.017 0.000 0.941 85 K CB -0.441 32.061 32.500 0.004 0.000 0.759 85 K HN 0.218 nan 8.250 nan 0.000 0.472 86 N N 0.479 119.154 118.700 -0.041 0.000 2.238 86 N HA 0.071 4.815 4.740 0.006 0.000 0.222 86 N C 0.618 176.097 175.510 -0.052 0.000 1.133 86 N CA 0.654 53.681 53.050 -0.038 0.000 0.854 86 N CB 1.278 39.747 38.487 -0.031 0.000 1.041 86 N HN 0.503 nan 8.380 nan 0.000 0.510 87 G N 1.120 109.877 108.800 -0.072 0.000 2.189 87 G HA2 -0.335 3.629 3.960 0.006 0.000 0.267 87 G HA3 -0.335 3.629 3.960 0.006 0.000 0.267 87 G C 0.274 175.116 174.900 -0.097 0.000 0.975 87 G CA 0.499 45.551 45.100 -0.080 0.000 0.644 87 G HN 0.336 nan 8.290 nan 0.000 0.537 88 K N 1.452 121.790 120.400 -0.104 0.000 2.098 88 K HA 0.482 4.806 4.320 0.006 0.000 0.257 88 K C -1.991 174.510 176.600 -0.165 0.000 0.999 88 K CA -1.799 54.426 56.287 -0.103 0.000 0.924 88 K CB 1.202 33.659 32.500 -0.071 0.000 1.028 88 K HN 0.054 nan 8.250 nan 0.000 0.466 89 P HA -0.039 nan 4.420 nan 0.000 0.271 89 P C -0.772 176.443 177.300 -0.142 0.000 1.218 89 P CA 0.124 63.125 63.100 -0.165 0.000 0.780 89 P CB 0.492 32.140 31.700 -0.087 0.000 0.901 90 H N 1.446 120.472 119.070 -0.073 0.000 2.913 90 H HA 0.085 4.644 4.556 0.007 0.000 0.365 90 H C 1.011 176.309 175.328 -0.049 0.000 1.155 90 H CA 0.438 56.447 56.048 -0.065 0.000 1.417 90 H CB 0.358 30.064 29.762 -0.093 0.000 1.386 90 H HN 0.285 nan 8.280 nan 0.000 0.614 91 K N 1.912 122.386 120.400 0.124 0.000 2.258 91 K HA 0.079 4.403 4.320 0.006 0.000 0.264 91 K C 0.286 176.912 176.600 0.043 0.000 1.007 91 K CA -0.634 55.686 56.287 0.055 0.000 0.941 91 K CB 0.589 33.113 32.500 0.039 0.000 0.966 91 K HN 0.348 nan 8.250 nan 0.000 0.480 92 L N -0.132 121.107 121.223 0.027 0.000 2.436 92 L HA 0.453 4.796 4.340 0.006 0.000 0.265 92 L C -0.187 176.687 176.870 0.008 0.000 1.168 92 L CA -0.091 54.766 54.840 0.028 0.000 0.815 92 L CB 0.338 42.415 42.059 0.030 0.000 1.109 92 L HN 0.292 nan 8.230 nan 0.000 0.462 93 R N 2.495 123.010 120.500 0.026 0.000 2.562 93 R HA 0.724 5.068 4.340 0.006 0.000 0.298 93 R C -1.014 175.203 176.300 -0.138 0.000 0.961 93 R CA -0.549 55.508 56.100 -0.071 0.000 0.881 93 R CB 1.561 31.855 30.300 -0.010 0.000 1.159 93 R HN 0.752 nan 8.270 nan 0.000 0.450 94 L N 3.370 124.399 121.223 -0.324 0.000 2.334 94 L HA 0.495 4.839 4.340 0.006 0.000 0.277 94 L C -0.806 175.674 176.870 -0.649 0.000 1.075 94 L CA -0.527 54.133 54.840 -0.301 0.000 0.804 94 L CB 0.665 42.597 42.059 -0.212 0.000 1.174 94 L HN 0.526 nan 8.230 nan 0.000 0.438 95 Y N 0.148 120.379 120.300 -0.115 0.000 2.421 95 Y HA 0.251 4.805 4.550 0.007 0.000 0.339 95 Y C 0.185 176.008 175.900 -0.129 0.000 0.996 95 Y CA -0.692 57.327 58.100 -0.135 0.000 1.046 95 Y CB 2.181 40.595 38.460 -0.077 0.000 1.226 95 Y HN 0.454 nan 8.280 nan 0.000 0.445 96 S N 3.674 119.354 115.700 -0.033 0.000 2.549 96 S HA 0.321 4.795 4.470 0.006 0.000 0.283 96 S C 0.094 174.656 174.600 -0.065 0.000 1.320 96 S CA -0.474 57.691 58.200 -0.059 0.000 1.058 96 S CB 0.120 63.274 63.200 -0.077 0.000 0.882 96 S HN 0.424 nan 8.310 nan 0.000 0.498 97 I N 2.396 122.887 120.570 -0.132 0.000 2.556 97 I HA 0.092 4.266 4.170 0.006 0.000 0.284 97 I C 1.112 177.133 176.117 -0.160 0.000 1.114 97 I CA -0.090 61.077 61.300 -0.221 0.000 1.418 97 I CB 0.761 38.492 38.000 -0.448 0.000 1.394 97 I HN 0.799 nan 8.210 nan 0.000 0.552 98 A N 4.642 127.368 122.820 -0.157 0.000 2.308 98 A HA 0.170 4.493 4.320 0.006 0.000 0.217 98 A C 0.770 178.226 177.584 -0.214 0.000 1.216 98 A CA 0.057 52.010 52.037 -0.140 0.000 0.864 98 A CB -0.153 18.816 19.000 -0.052 0.000 0.902 98 A HN 0.701 nan 8.150 nan 0.000 0.499 99 S N 0.015 115.598 115.700 -0.194 0.000 2.578 99 S HA 0.615 5.089 4.470 0.006 0.000 0.301 99 S C 0.243 174.845 174.600 0.003 0.000 1.091 99 S CA 0.058 58.123 58.200 -0.226 0.000 1.032 99 S CB 1.449 64.553 63.200 -0.161 0.000 1.064 99 S HN 0.655 nan 8.310 nan 0.000 0.508 100 S N 1.294 117.000 115.700 0.011 0.000 2.626 100 S HA 0.543 5.016 4.470 0.006 0.000 0.257 100 S C 1.526 176.247 174.600 0.203 0.000 1.288 100 S CA -0.374 57.924 58.200 0.164 0.000 0.980 100 S CB -0.005 63.330 63.200 0.225 0.000 0.975 100 S HN 1.356 nan 8.310 nan 0.000 0.577 101 A N 0.379 123.231 122.820 0.053 0.000 1.940 101 A HA -0.009 4.315 4.320 0.006 0.000 0.219 101 A C 2.178 179.666 177.584 -0.159 0.000 1.176 101 A CA 1.491 53.366 52.037 -0.270 0.000 0.631 101 A CB -1.129 17.725 19.000 -0.244 0.000 0.814 101 A HN 0.793 nan 8.150 nan 0.000 0.446 102 L N -1.636 119.609 121.223 0.036 0.000 2.240 102 L HA 0.210 4.554 4.340 0.006 0.000 0.211 102 L C 1.389 178.322 176.870 0.105 0.000 1.106 102 L CA 0.489 55.380 54.840 0.084 0.000 0.793 102 L CB -0.912 41.238 42.059 0.151 0.000 0.927 102 L HN 0.685 nan 8.230 nan 0.000 0.446 103 G N -0.095 108.765 108.800 0.101 0.000 2.712 103 G HA2 -0.217 3.747 3.960 0.006 0.000 0.683 103 G HA3 -0.217 3.747 3.960 0.006 0.000 0.683 103 G C -0.264 174.562 174.900 -0.124 0.000 1.320 103 G CA -0.241 44.880 45.100 0.035 0.000 0.847 103 G HN 0.074 nan 8.290 nan 0.000 0.553 104 D N -0.472 119.709 120.400 -0.365 0.000 2.263 104 D HA 0.007 4.651 4.640 0.006 0.000 0.208 104 D C 1.853 177.813 176.300 -0.566 0.000 0.971 104 D CA 1.457 55.044 54.000 -0.689 0.000 0.867 104 D CB -0.109 40.187 40.800 -0.839 0.000 0.929 104 D HN 0.329 nan 8.370 nan 0.000 0.492 105 F N -0.970 119.014 119.950 0.058 0.000 2.678 105 F HA 0.315 4.846 4.527 0.006 0.000 0.305 105 F C 1.878 177.730 175.800 0.088 0.000 1.090 105 F CA 0.007 58.054 58.000 0.078 0.000 1.272 105 F CB 0.388 39.412 39.000 0.040 0.000 1.060 105 F HN -0.053 nan 8.300 nan 0.000 0.576 106 G N 1.226 110.154 108.800 0.214 0.000 2.166 106 G HA2 -0.369 3.595 3.960 0.006 0.000 0.260 106 G HA3 -0.369 3.595 3.960 0.006 0.000 0.260 106 G C 0.610 175.587 174.900 0.128 0.000 0.986 106 G CA 0.867 46.070 45.100 0.173 0.000 0.683 106 G HN 0.487 nan 8.290 nan 0.000 0.527 107 D N -1.254 119.225 120.400 0.131 0.000 2.431 107 D HA 0.492 5.136 4.640 0.006 0.000 0.213 107 D C 1.459 177.781 176.300 0.037 0.000 1.130 107 D CA 0.663 54.707 54.000 0.074 0.000 0.834 107 D CB -0.406 40.431 40.800 0.062 0.000 0.985 107 D HN 1.539 nan 8.370 nan 0.000 0.504 108 A N 0.284 123.132 122.820 0.045 0.000 2.860 108 A HA -0.304 4.020 4.320 0.006 0.000 0.267 108 A C 1.169 178.709 177.584 -0.073 0.000 1.421 108 A CA 1.571 53.614 52.037 0.010 0.000 0.831 108 A CB -2.471 16.527 19.000 -0.003 0.000 1.041 108 A HN 0.404 nan 8.150 nan 0.000 0.623 109 K N -0.484 119.835 120.400 -0.136 0.000 2.402 109 K HA 0.193 4.517 4.320 0.006 0.000 0.204 109 K C 0.603 176.910 176.600 -0.489 0.000 1.056 109 K CA 0.769 56.818 56.287 -0.397 0.000 1.069 109 K CB 0.675 33.063 32.500 -0.187 0.000 0.888 109 K HN 0.901 nan 8.250 nan 0.000 0.546 110 S N -0.461 115.190 115.700 -0.082 0.000 2.634 110 S HA 0.636 5.110 4.470 0.006 0.000 0.296 110 S C -0.906 173.939 174.600 0.409 0.000 1.104 110 S CA -0.761 57.543 58.200 0.173 0.000 0.920 110 S CB 2.334 65.695 63.200 0.268 0.000 1.111 110 S HN -0.105 nan 8.310 nan 0.000 0.493 111 V N 0.947 121.069 119.914 0.346 0.000 2.841 111 V HA 0.786 4.910 4.120 0.006 0.000 0.310 111 V C -1.150 174.880 176.094 -0.106 0.000 1.090 111 V CA -0.237 62.165 62.300 0.170 0.000 0.930 111 V CB 2.187 34.068 31.823 0.097 0.000 1.014 111 V HN 1.133 nan 8.190 nan 0.000 0.425 112 S N 6.726 122.291 115.700 -0.225 0.000 2.513 112 S HA 0.803 5.276 4.470 0.006 0.000 0.299 112 S C -0.911 173.460 174.600 -0.382 0.000 1.087 112 S CA -0.612 57.342 58.200 -0.410 0.000 1.012 112 S CB 1.609 64.577 63.200 -0.387 0.000 1.044 112 S HN 0.681 nan 8.310 nan 0.000 0.485 113 L N 1.137 122.073 121.223 -0.479 0.000 2.341 113 L HA 0.648 4.992 4.340 0.006 0.000 0.267 113 L C -0.789 175.983 176.870 -0.163 0.000 1.009 113 L CA -0.815 53.861 54.840 -0.274 0.000 0.819 113 L CB 1.869 43.756 42.059 -0.286 0.000 1.323 113 L HN 0.689 nan 8.230 nan 0.000 0.425 114 C N 3.133 122.459 119.300 0.044 0.000 2.293 114 C HA 0.753 5.216 4.460 0.006 0.000 0.323 114 C C -0.372 174.716 174.990 0.165 0.000 1.240 114 C CA -0.288 58.847 59.018 0.196 0.000 1.497 114 C CB 0.202 28.135 27.740 0.322 0.000 2.171 114 C HN 0.530 nan 8.230 nan 0.000 0.465 115 V N 6.806 126.809 119.914 0.149 0.000 2.531 115 V HA 0.454 4.578 4.120 0.006 0.000 0.301 115 V C -0.123 176.103 176.094 0.220 0.000 1.034 115 V CA -0.651 61.744 62.300 0.159 0.000 0.865 115 V CB 1.692 33.512 31.823 -0.005 0.000 0.995 115 V HN 0.789 nan 8.190 nan 0.000 0.424 116 K N 4.169 124.704 120.400 0.226 0.000 2.201 116 K HA 0.413 4.737 4.320 0.006 0.000 0.278 116 K C 0.088 176.808 176.600 0.200 0.000 1.027 116 K CA -0.681 55.737 56.287 0.218 0.000 0.909 116 K CB 0.900 33.516 32.500 0.194 0.000 1.062 116 K HN 0.650 nan 8.250 nan 0.000 0.465 117 R N 4.369 124.992 120.500 0.205 0.000 2.370 117 R HA 0.055 4.399 4.340 0.006 0.000 0.309 117 R C -0.632 175.754 176.300 0.143 0.000 1.059 117 R CA -0.434 55.753 56.100 0.145 0.000 0.981 117 R CB 0.266 30.656 30.300 0.150 0.000 0.972 117 R HN 0.405 nan 8.270 nan 0.000 0.437 118 L N 7.102 128.409 121.223 0.139 0.000 2.265 118 L HA 0.389 4.733 4.340 0.006 0.000 0.288 118 L C -1.022 175.946 176.870 0.163 0.000 1.058 118 L CA -0.013 54.927 54.840 0.167 0.000 0.809 118 L CB 0.975 43.146 42.059 0.187 0.000 1.179 118 L HN 0.504 nan 8.230 nan 0.000 0.429 119 I N 6.907 127.579 120.570 0.169 0.000 2.534 119 I HA 0.390 4.564 4.170 0.006 0.000 0.288 119 I C -0.710 175.514 176.117 0.179 0.000 1.077 119 I CA -0.513 60.848 61.300 0.102 0.000 1.051 119 I CB 1.377 39.413 38.000 0.059 0.000 1.234 119 I HN 0.702 nan 8.210 nan 0.000 0.425 120 Y N 2.646 122.968 120.300 0.036 0.000 2.715 120 Y HA 0.841 5.396 4.550 0.008 0.000 0.331 120 Y C -0.494 175.422 175.900 0.028 0.000 1.197 120 Y CA -1.184 56.935 58.100 0.033 0.000 1.079 120 Y CB 1.101 39.581 38.460 0.033 0.000 1.298 120 Y HN 0.489 nan 8.280 nan 0.000 0.477 121 T N 0.601 115.259 114.554 0.174 0.000 2.829 121 T HA 0.460 4.814 4.350 0.006 0.000 0.280 121 T C -0.476 174.330 174.700 0.177 0.000 0.999 121 T CA -0.961 61.178 62.100 0.064 0.000 0.983 121 T CB 1.248 70.154 68.868 0.062 0.000 0.968 121 T HN 0.918 nan 8.240 nan 0.000 0.446 122 N N 1.748 120.501 118.700 0.089 0.000 2.374 122 N HA 0.070 4.814 4.740 0.006 0.000 0.284 122 N C 0.925 176.490 175.510 0.092 0.000 1.280 122 N CA -0.321 52.812 53.050 0.138 0.000 0.963 122 N CB 0.121 38.659 38.487 0.085 0.000 1.141 122 N HN 0.748 nan 8.380 nan 0.000 0.565 123 D N -1.155 119.292 120.400 0.077 0.000 2.123 123 D HA -0.195 4.448 4.640 0.006 0.000 0.196 123 D C 1.138 177.461 176.300 0.038 0.000 0.992 123 D CA 1.770 55.802 54.000 0.053 0.000 0.833 123 D CB -0.654 40.172 40.800 0.045 0.000 0.954 123 D HN 0.624 nan 8.370 nan 0.000 0.455 124 A N -0.087 122.753 122.820 0.032 0.000 2.261 124 A HA 0.441 4.764 4.320 0.006 0.000 0.208 124 A C 1.885 179.480 177.584 0.019 0.000 1.223 124 A CA 0.898 52.948 52.037 0.022 0.000 0.833 124 A CB -0.753 18.257 19.000 0.017 0.000 0.830 124 A HN 0.553 nan 8.150 nan 0.000 0.483 125 G N -0.651 108.164 108.800 0.025 0.000 2.162 125 G HA2 -0.262 3.701 3.960 0.006 0.000 0.260 125 G HA3 -0.262 3.701 3.960 0.006 0.000 0.260 125 G C -0.111 174.794 174.900 0.007 0.000 0.976 125 G CA 0.444 45.556 45.100 0.020 0.000 0.655 125 G HN 0.665 nan 8.290 nan 0.000 0.533 126 E N 0.884 121.083 120.200 -0.002 0.000 2.283 126 E HA 0.441 4.794 4.350 0.006 0.000 0.278 126 E C 0.160 176.726 176.600 -0.057 0.000 1.027 126 E CA -0.149 56.237 56.400 -0.023 0.000 0.843 126 E CB 0.749 30.436 29.700 -0.023 0.000 1.062 126 E HN 0.125 nan 8.360 nan 0.000 0.401 127 T N 3.987 118.501 114.554 -0.068 0.000 2.814 127 T HA 0.190 4.544 4.350 0.006 0.000 0.297 127 T C 0.053 174.641 174.700 -0.187 0.000 0.956 127 T CA -0.197 61.836 62.100 -0.112 0.000 1.123 127 T CB 0.100 68.927 68.868 -0.068 0.000 0.902 127 T HN 0.214 nan 8.240 nan 0.000 0.528 128 I N 3.796 124.144 120.570 -0.370 0.000 2.433 128 I HA 0.390 4.564 4.170 0.006 0.000 0.292 128 I C 0.256 176.094 176.117 -0.465 0.000 1.001 128 I CA -1.016 59.988 61.300 -0.494 0.000 1.119 128 I CB 1.707 39.175 38.000 -0.888 0.000 1.289 128 I HN 0.508 nan 8.210 nan 0.000 0.438 129 K N 3.980 124.243 120.400 -0.227 0.000 2.185 129 K HA 0.551 4.875 4.320 0.006 0.000 0.269 129 K C 0.379 176.965 176.600 -0.024 0.000 0.987 129 K CA -0.665 55.565 56.287 -0.096 0.000 0.865 129 K CB 1.915 34.387 32.500 -0.047 0.000 1.090 129 K HN 0.784 nan 8.250 nan 0.000 0.450 130 G N 1.343 110.193 108.800 0.083 0.000 2.432 130 G HA2 0.099 4.063 3.960 0.006 0.000 0.239 130 G HA3 0.099 4.063 3.960 0.006 0.000 0.239 130 G C 1.102 176.035 174.900 0.055 0.000 1.291 130 G CA -0.639 44.541 45.100 0.134 0.000 0.863 130 G HN 0.366 nan 8.290 nan 0.000 0.560 131 V N 2.041 121.962 119.914 0.011 0.000 2.220 131 V HA -0.252 3.872 4.120 0.006 0.000 0.246 131 V C 2.928 178.999 176.094 -0.038 0.000 1.049 131 V CA 2.224 64.475 62.300 -0.082 0.000 1.003 131 V CB -0.948 30.715 31.823 -0.266 0.000 0.634 131 V HN 0.877 nan 8.190 nan 0.000 0.444 132 C N 0.686 119.984 119.300 -0.003 0.000 2.446 132 C HA -0.109 4.354 4.460 0.006 0.000 0.277 132 C C 3.389 178.480 174.990 0.169 0.000 1.275 132 C CA 1.336 60.419 59.018 0.109 0.000 1.727 132 C CB -1.056 26.789 27.740 0.175 0.000 2.010 132 C HN 0.815 nan 8.230 nan 0.000 0.486 133 S N 0.891 116.685 115.700 0.158 0.000 2.382 133 S HA -0.175 4.298 4.470 0.006 0.000 0.228 133 S C 1.597 176.210 174.600 0.021 0.000 1.027 133 S CA 1.769 60.038 58.200 0.115 0.000 0.991 133 S CB -0.740 62.552 63.200 0.154 0.000 0.823 133 S HN 0.729 nan 8.310 nan 0.000 0.469 134 N N 0.573 119.291 118.700 0.031 0.000 2.270 134 N HA 0.023 4.767 4.740 0.006 0.000 0.181 134 N C 1.452 176.936 175.510 -0.044 0.000 1.016 134 N CA 1.155 54.188 53.050 -0.028 0.000 0.870 134 N CB -0.354 38.130 38.487 -0.006 0.000 0.979 134 N HN 0.535 nan 8.380 nan 0.000 0.431 135 F N 2.319 122.200 119.950 -0.114 0.000 2.102 135 F HA -0.065 4.465 4.527 0.005 0.000 0.298 135 F C 2.104 177.818 175.800 -0.144 0.000 1.105 135 F CA 1.067 58.997 58.000 -0.118 0.000 1.239 135 F CB -0.482 38.457 39.000 -0.102 0.000 0.991 135 F HN -0.122 nan 8.300 nan 0.000 0.474 136 L N -0.492 120.599 121.223 -0.220 0.000 2.017 136 L HA -0.270 4.074 4.340 0.006 0.000 0.208 136 L C 2.578 179.218 176.870 -0.384 0.000 1.073 136 L CA 1.456 56.102 54.840 -0.325 0.000 0.745 136 L CB -1.048 40.902 42.059 -0.182 0.000 0.894 136 L HN 0.247 nan 8.230 nan 0.000 0.432 137 C N -0.351 118.696 119.300 -0.422 0.000 2.437 137 C HA -0.104 4.360 4.460 0.006 0.000 0.283 137 C C 1.965 176.403 174.990 -0.920 0.000 1.424 137 C CA 0.341 58.873 59.018 -0.810 0.000 1.782 137 C CB -0.943 26.256 27.740 -0.901 0.000 1.833 137 C HN 0.499 nan 8.230 nan 0.000 0.532 138 D N 0.302 120.363 120.400 -0.566 0.000 2.350 138 D HA 0.161 4.805 4.640 0.006 0.000 0.213 138 D C 0.679 176.752 176.300 -0.379 0.000 1.031 138 D CA 0.148 53.883 54.000 -0.441 0.000 0.861 138 D CB -0.072 40.562 40.800 -0.277 0.000 0.926 138 D HN 0.433 nan 8.370 nan 0.000 0.520 139 L N 1.346 122.314 121.223 -0.425 0.000 2.514 139 L HA -0.006 4.337 4.340 0.006 0.000 0.280 139 L C 0.973 177.732 176.870 -0.184 0.000 1.223 139 L CA 0.578 55.220 54.840 -0.330 0.000 0.864 139 L CB 0.472 42.340 42.059 -0.320 0.000 1.118 139 L HN -0.308 nan 8.230 nan 0.000 0.494 140 K N 3.239 123.563 120.400 -0.127 0.000 2.208 140 K HA 0.457 4.780 4.320 0.006 0.000 0.247 140 K C -2.401 174.185 176.600 -0.023 0.000 0.953 140 K CA -2.002 54.251 56.287 -0.057 0.000 0.837 140 K CB 1.517 33.986 32.500 -0.052 0.000 1.131 140 K HN 0.178 nan 8.250 nan 0.000 0.431 141 P HA -0.034 nan 4.420 nan 0.000 0.262 141 P C 0.630 177.932 177.300 0.003 0.000 1.182 141 P CA 1.067 64.181 63.100 0.024 0.000 0.761 141 P CB 0.376 32.094 31.700 0.030 0.000 0.795 142 G N 1.895 110.697 108.800 0.003 0.000 2.232 142 G HA2 -0.172 3.791 3.960 0.006 0.000 0.226 142 G HA3 -0.172 3.791 3.960 0.006 0.000 0.226 142 G C 0.434 175.314 174.900 -0.034 0.000 0.996 142 G CA -0.051 45.041 45.100 -0.014 0.000 0.626 142 G HN 0.837 nan 8.290 nan 0.000 0.509 143 A N 0.675 123.465 122.820 -0.050 0.000 2.425 143 A HA 0.582 4.906 4.320 0.006 0.000 0.249 143 A C 0.491 178.011 177.584 -0.107 0.000 1.084 143 A CA 0.302 52.290 52.037 -0.080 0.000 0.781 143 A CB 0.255 19.181 19.000 -0.122 0.000 1.019 143 A HN 0.473 nan 8.150 nan 0.000 0.490 144 E N -0.023 120.119 120.200 -0.097 0.000 2.319 144 E HA 0.476 4.830 4.350 0.006 0.000 0.268 144 E C -1.040 175.472 176.600 -0.148 0.000 1.050 144 E CA -0.475 55.848 56.400 -0.128 0.000 0.878 144 E CB 1.824 31.462 29.700 -0.103 0.000 1.066 144 E HN 0.404 nan 8.360 nan 0.000 0.406 145 V N 1.975 121.752 119.914 -0.229 0.000 2.777 145 V HA 0.210 4.334 4.120 0.006 0.000 0.306 145 V C -1.524 174.448 176.094 -0.203 0.000 1.112 145 V CA -0.806 61.361 62.300 -0.221 0.000 0.917 145 V CB 1.896 33.389 31.823 -0.550 0.000 1.018 145 V HN 0.545 nan 8.190 nan 0.000 0.426 146 K N 6.844 127.178 120.400 -0.111 0.000 2.276 146 K HA 0.630 4.954 4.320 0.006 0.000 0.285 146 K C -1.088 175.478 176.600 -0.056 0.000 1.062 146 K CA -0.190 56.035 56.287 -0.102 0.000 0.918 146 K CB 1.158 33.614 32.500 -0.075 0.000 1.055 146 K HN 0.533 nan 8.250 nan 0.000 0.477 147 L N 2.095 123.294 121.223 -0.040 0.000 2.342 147 L HA 0.492 4.836 4.340 0.006 0.000 0.271 147 L C 0.309 177.215 176.870 0.061 0.000 1.008 147 L CA -0.769 54.084 54.840 0.021 0.000 0.818 147 L CB 2.080 44.167 42.059 0.046 0.000 1.296 147 L HN 0.726 nan 8.230 nan 0.000 0.427 148 T N -1.308 113.305 114.554 0.097 0.000 2.907 148 T HA 0.950 5.304 4.350 0.006 0.000 0.290 148 T C -0.008 174.779 174.700 0.145 0.000 1.066 148 T CA -0.114 62.081 62.100 0.159 0.000 1.012 148 T CB 2.197 71.138 68.868 0.122 0.000 1.184 148 T HN 1.159 nan 8.240 nan 0.000 0.522 149 G N 1.056 109.958 108.800 0.170 0.000 2.384 149 G HA2 0.179 4.143 3.960 0.006 0.000 0.204 149 G HA3 0.179 4.143 3.960 0.006 0.000 0.204 149 G C -3.232 171.759 174.900 0.151 0.000 1.237 149 G CA -0.576 44.597 45.100 0.121 0.000 1.060 149 G HN 0.859 nan 8.290 nan 0.000 0.514 150 P HA 0.512 nan 4.420 nan 0.000 0.272 150 P C -0.326 177.008 177.300 0.058 0.000 1.230 150 P CA -0.332 62.814 63.100 0.078 0.000 0.788 150 P CB 1.172 32.935 31.700 0.106 0.000 0.949 151 V N 0.784 120.722 119.914 0.040 0.000 2.735 151 V HA 0.853 4.977 4.120 0.006 0.000 0.310 151 V C 0.282 176.396 176.094 0.032 0.000 1.061 151 V CA 0.064 62.383 62.300 0.032 0.000 0.913 151 V CB 1.125 32.959 31.823 0.019 0.000 1.005 151 V HN 1.003 nan 8.190 nan 0.000 0.428 152 G N 3.487 112.308 108.800 0.035 0.000 2.674 152 G HA2 -0.045 3.919 3.960 0.006 0.000 0.686 152 G HA3 -0.045 3.919 3.960 0.006 0.000 0.686 152 G C -0.481 174.453 174.900 0.056 0.000 1.195 152 G CA -0.063 45.064 45.100 0.045 0.000 0.776 152 G HN 0.714 nan 8.290 nan 0.000 0.654 153 K N 0.114 120.552 120.400 0.064 0.000 2.544 153 K HA 0.129 4.453 4.320 0.006 0.000 0.213 153 K C 1.759 178.421 176.600 0.103 0.000 1.392 153 K CA 0.466 56.795 56.287 0.071 0.000 0.980 153 K CB 0.691 33.222 32.500 0.053 0.000 1.177 153 K HN 0.429 nan 8.250 nan 0.000 0.570 154 E N 1.311 121.575 120.200 0.106 0.000 2.058 154 E HA -0.113 4.241 4.350 0.006 0.000 0.194 154 E C 1.245 177.980 176.600 0.225 0.000 0.997 154 E CA 1.521 58.001 56.400 0.133 0.000 0.801 154 E CB 0.160 29.924 29.700 0.108 0.000 0.746 154 E HN 0.037 nan 8.360 nan 0.000 0.450 155 M N 0.684 120.437 119.600 0.255 0.000 2.551 155 M HA 0.214 4.698 4.480 0.006 0.000 0.252 155 M C -0.169 176.407 176.300 0.460 0.000 1.219 155 M CA -0.064 55.488 55.300 0.421 0.000 0.978 155 M CB -0.519 32.245 32.600 0.272 0.000 1.533 155 M HN 0.037 nan 8.290 nan 0.000 0.474 156 L N 0.439 121.840 121.223 0.297 0.000 2.473 156 L HA 0.182 4.526 4.340 0.006 0.000 0.268 156 L C 0.783 177.658 176.870 0.008 0.000 1.215 156 L CA 0.001 54.914 54.840 0.122 0.000 0.823 156 L CB 0.322 42.413 42.059 0.053 0.000 1.099 156 L HN 0.208 nan 8.230 nan 0.000 0.483 157 M N 1.714 121.087 119.600 -0.380 0.000 2.228 157 M HA 0.266 4.750 4.480 0.006 0.000 0.326 157 M C -2.203 173.913 176.300 -0.308 0.000 1.122 157 M CA -1.482 53.434 55.300 -0.640 0.000 1.161 157 M CB 0.457 32.520 32.600 -0.894 0.000 1.437 157 M HN 0.245 nan 8.290 nan 0.000 0.465 158 P HA 0.160 nan 4.420 nan 0.000 0.274 158 P C -0.470 176.700 177.300 -0.216 0.000 1.231 158 P CA -0.163 62.702 63.100 -0.392 0.000 0.790 158 P CB 0.666 31.873 31.700 -0.821 0.000 0.951 159 K N 0.427 120.749 120.400 -0.129 0.000 2.057 159 K HA -0.105 4.219 4.320 0.006 0.000 0.206 159 K C 0.644 177.272 176.600 0.047 0.000 1.050 159 K CA 0.994 57.262 56.287 -0.031 0.000 0.935 159 K CB -0.347 32.153 32.500 0.001 0.000 0.715 159 K HN 0.557 nan 8.250 nan 0.000 0.439 160 D N 1.400 121.816 120.400 0.028 0.000 2.479 160 D HA -0.046 4.597 4.640 0.006 0.000 0.257 160 D C -1.622 174.749 176.300 0.118 0.000 1.230 160 D CA -1.391 52.656 54.000 0.077 0.000 0.912 160 D CB 1.049 41.922 40.800 0.121 0.000 1.130 160 D HN 0.056 nan 8.370 nan 0.000 0.515 161 P HA -0.043 nan 4.420 nan 0.000 0.233 161 P C -0.084 177.092 177.300 -0.206 0.000 1.167 161 P CA 0.629 63.694 63.100 -0.060 0.000 0.770 161 P CB 0.271 31.810 31.700 -0.268 0.000 0.837 162 N N -0.489 118.137 118.700 -0.122 0.000 2.214 162 N HA 0.241 4.985 4.740 0.006 0.000 0.214 162 N C 0.410 175.899 175.510 -0.035 0.000 1.132 162 N CA -0.388 52.550 53.050 -0.188 0.000 0.856 162 N CB 0.288 38.706 38.487 -0.115 0.000 1.020 162 N HN 0.064 nan 8.380 nan 0.000 0.509 163 A N 0.484 123.387 122.820 0.138 0.000 2.448 163 A HA 0.239 4.563 4.320 0.006 0.000 0.239 163 A C 0.352 178.154 177.584 0.362 0.000 1.080 163 A CA 0.311 52.541 52.037 0.323 0.000 0.779 163 A CB 0.226 19.467 19.000 0.403 0.000 1.026 163 A HN 0.115 nan 8.150 nan 0.000 0.499 164 T N 2.225 116.999 114.554 0.367 0.000 2.733 164 T HA 0.498 4.852 4.350 0.006 0.000 0.294 164 T C -0.203 174.727 174.700 0.383 0.000 0.956 164 T CA 0.283 62.581 62.100 0.330 0.000 0.987 164 T CB -0.131 68.879 68.868 0.237 0.000 0.920 164 T HN 0.387 nan 8.240 nan 0.000 0.470 165 I N 4.787 125.570 120.570 0.356 0.000 2.382 165 I HA 0.436 4.610 4.170 0.006 0.000 0.285 165 I C -0.412 175.779 176.117 0.122 0.000 1.007 165 I CA -0.713 60.757 61.300 0.283 0.000 1.142 165 I CB 1.273 39.399 38.000 0.210 0.000 1.289 165 I HN 0.458 nan 8.210 nan 0.000 0.453 166 I N 7.008 127.540 120.570 -0.064 0.000 2.339 166 I HA 0.407 4.580 4.170 0.006 0.000 0.290 166 I C -0.295 175.589 176.117 -0.388 0.000 0.994 166 I CA -0.221 60.876 61.300 -0.339 0.000 1.191 166 I CB 1.280 38.744 38.000 -0.892 0.000 1.343 166 I HN 0.444 nan 8.210 nan 0.000 0.458 167 M N 7.642 126.993 119.600 -0.415 0.000 2.243 167 M HA 0.533 5.017 4.480 0.006 0.000 0.324 167 M C -1.191 174.809 176.300 -0.499 0.000 1.031 167 M CA -0.400 54.425 55.300 -0.790 0.000 0.949 167 M CB 1.840 33.623 32.600 -1.360 0.000 1.615 167 M HN 0.347 nan 8.290 nan 0.000 0.430 168 L N 2.908 123.944 121.223 -0.312 0.000 2.345 168 L HA 0.834 5.178 4.340 0.006 0.000 0.274 168 L C 0.082 177.076 176.870 0.207 0.000 0.999 168 L CA -0.628 54.198 54.840 -0.023 0.000 0.849 168 L CB 1.423 43.444 42.059 -0.064 0.000 1.220 168 L HN 0.821 nan 8.230 nan 0.000 0.422 169 G N 0.845 109.819 108.800 0.289 0.000 2.519 169 G HA2 0.742 4.706 3.960 0.006 0.000 0.307 169 G HA3 0.742 4.706 3.960 0.006 0.000 0.307 169 G C -0.756 174.273 174.900 0.215 0.000 1.266 169 G CA -0.491 44.813 45.100 0.340 0.000 0.970 169 G HN 0.389 nan 8.290 nan 0.000 0.481 170 T N -1.252 113.388 114.554 0.143 0.000 2.841 170 T HA 0.682 5.036 4.350 0.006 0.000 0.285 170 T C 1.030 175.797 174.700 0.113 0.000 0.991 170 T CA 0.444 62.616 62.100 0.121 0.000 0.966 170 T CB 1.335 70.242 68.868 0.064 0.000 0.962 170 T HN 2.261 nan 8.240 nan 0.000 0.438 171 G N 3.403 112.289 108.800 0.144 0.000 2.622 171 G HA2 -0.408 3.556 3.960 0.006 0.000 0.307 171 G HA3 -0.408 3.556 3.960 0.006 0.000 0.307 171 G C 1.241 176.247 174.900 0.176 0.000 1.226 171 G CA 1.498 46.684 45.100 0.143 0.000 0.997 171 G HN 1.910 nan 8.290 nan 0.000 0.551 172 T N -0.587 114.082 114.554 0.192 0.000 3.051 172 T HA 0.245 4.599 4.350 0.006 0.000 0.269 172 T C 2.366 177.199 174.700 0.223 0.000 1.127 172 T CA 1.540 63.783 62.100 0.239 0.000 1.107 172 T CB -0.465 68.575 68.868 0.287 0.000 0.898 172 T HN 1.763 nan 8.240 nan 0.000 0.517 173 G N 1.186 110.083 108.800 0.161 0.000 2.535 173 G HA2 -0.067 3.897 3.960 0.006 0.000 0.218 173 G HA3 -0.067 3.897 3.960 0.006 0.000 0.218 173 G C 1.248 176.130 174.900 -0.030 0.000 1.122 173 G CA 0.458 45.591 45.100 0.055 0.000 0.769 173 G HN 0.534 nan 8.290 nan 0.000 0.549 174 I N 1.490 122.144 120.570 0.139 0.000 2.614 174 I HA 0.024 4.198 4.170 0.006 0.000 0.258 174 I C 2.827 178.985 176.117 0.069 0.000 1.189 174 I CA 0.614 62.052 61.300 0.229 0.000 1.462 174 I CB -0.343 37.926 38.000 0.450 0.000 1.092 174 I HN 0.182 nan 8.210 nan 0.000 0.442 175 A N 2.107 124.943 122.820 0.026 0.000 1.884 175 A HA -0.184 4.139 4.320 0.006 0.000 0.219 175 A C 0.114 177.576 177.584 -0.204 0.000 1.197 175 A CA 2.459 54.473 52.037 -0.038 0.000 0.637 175 A CB -2.412 16.596 19.000 0.013 0.000 0.827 175 A HN 0.451 nan 8.150 nan 0.000 0.450 176 P HA -0.086 nan 4.420 nan 0.000 0.223 176 P C 0.901 177.817 177.300 -0.639 0.000 1.151 176 P CA 0.839 63.625 63.100 -0.525 0.000 0.787 176 P CB -0.203 31.110 31.700 -0.646 0.000 0.788 177 F N 0.599 120.306 119.950 -0.405 0.000 2.293 177 F HA 0.129 4.659 4.527 0.005 0.000 0.297 177 F C 2.813 178.562 175.800 -0.084 0.000 1.089 177 F CA 0.126 57.877 58.000 -0.416 0.000 1.377 177 F CB -1.450 37.381 39.000 -0.282 0.000 1.051 177 F HN -0.136 nan 8.300 nan 0.000 0.511 178 R N 0.102 120.705 120.500 0.170 0.000 2.096 178 R HA -0.151 4.193 4.340 0.006 0.000 0.235 178 R C 2.527 178.941 176.300 0.190 0.000 1.127 178 R CA 1.492 57.732 56.100 0.234 0.000 0.968 178 R CB -0.439 29.816 30.300 -0.076 0.000 0.861 178 R HN 0.229 nan 8.270 nan 0.000 0.440 179 S N -0.225 115.519 115.700 0.073 0.000 2.356 179 S HA -0.140 4.334 4.470 0.006 0.000 0.223 179 S C 1.740 176.508 174.600 0.281 0.000 1.032 179 S CA 1.172 59.451 58.200 0.132 0.000 1.005 179 S CB -0.338 62.924 63.200 0.104 0.000 0.867 179 S HN 0.368 nan 8.310 nan 0.000 0.449 180 F N 1.799 121.750 119.950 0.001 0.000 2.069 180 F HA 0.015 4.546 4.527 0.007 0.000 0.298 180 F C 2.214 177.940 175.800 -0.123 0.000 1.113 180 F CA 0.752 58.693 58.000 -0.099 0.000 1.214 180 F CB -1.244 37.676 39.000 -0.133 0.000 0.978 180 F HN 0.212 nan 8.300 nan 0.000 0.474 181 L N -2.511 118.812 121.223 0.167 0.000 2.141 181 L HA -0.217 4.127 4.340 0.006 0.000 0.209 181 L C 2.314 179.155 176.870 -0.047 0.000 1.094 181 L CA 0.953 55.787 54.840 -0.011 0.000 0.763 181 L CB -0.746 41.312 42.059 -0.002 0.000 0.908 181 L HN 0.148 nan 8.230 nan 0.000 0.437 182 W N 0.809 122.059 121.300 -0.084 0.000 2.358 182 W HA -0.180 4.483 4.660 0.006 0.000 0.303 182 W C 2.780 179.321 176.519 0.038 0.000 1.208 182 W CA 1.451 58.782 57.345 -0.022 0.000 1.274 182 W CB -0.186 29.324 29.460 0.083 0.000 1.138 182 W HN 0.045 nan 8.180 nan 0.000 0.515 183 K N -0.223 120.305 120.400 0.212 0.000 2.057 183 K HA -0.202 4.122 4.320 0.006 0.000 0.207 183 K C 1.941 178.573 176.600 0.052 0.000 1.049 183 K CA 1.799 58.161 56.287 0.125 0.000 0.931 183 K CB -0.394 32.055 32.500 -0.086 0.000 0.714 183 K HN 0.085 nan 8.250 nan 0.000 0.440 184 M N -0.690 118.804 119.600 -0.175 0.000 2.099 184 M HA -0.090 4.394 4.480 0.006 0.000 0.262 184 M C 1.220 177.191 176.300 -0.550 0.000 1.067 184 M CA 1.633 56.657 55.300 -0.461 0.000 1.124 184 M CB 0.047 31.966 32.600 -1.135 0.000 1.353 184 M HN 0.097 nan 8.290 nan 0.000 0.410 185 F N -3.082 116.793 119.950 -0.124 0.000 2.727 185 F HA 0.199 4.729 4.527 0.006 0.000 0.302 185 F C 1.263 177.064 175.800 0.002 0.000 1.107 185 F CA -0.063 57.846 58.000 -0.151 0.000 1.277 185 F CB 0.214 38.979 39.000 -0.391 0.000 1.079 185 F HN -0.048 nan 8.300 nan 0.000 0.594 186 F N 0.611 120.522 119.950 -0.065 0.000 2.678 186 F HA 0.301 4.832 4.527 0.007 0.000 0.305 186 F C 0.419 176.168 175.800 -0.085 0.000 1.090 186 F CA -0.358 57.514 58.000 -0.212 0.000 1.272 186 F CB -0.390 38.207 39.000 -0.672 0.000 1.060 186 F HN -0.091 nan 8.300 nan 0.000 0.576 187 E N -0.071 120.245 120.200 0.193 0.000 2.336 187 E HA 0.374 4.728 4.350 0.006 0.000 0.267 187 E C -0.522 176.099 176.600 0.035 0.000 0.906 187 E CA -1.041 55.419 56.400 0.100 0.000 0.781 187 E CB 1.882 31.678 29.700 0.161 0.000 1.261 187 E HN -0.289 nan 8.360 nan 0.000 0.436 188 K N 2.168 122.496 120.400 -0.121 0.000 2.293 188 K HA 0.396 4.720 4.320 0.006 0.000 0.267 188 K C -0.822 175.598 176.600 -0.300 0.000 1.010 188 K CA -0.445 55.781 56.287 -0.101 0.000 0.875 188 K CB 0.862 33.323 32.500 -0.064 0.000 1.106 188 K HN 0.503 nan 8.250 nan 0.000 0.450 189 H N 1.390 120.510 119.070 0.083 0.000 2.524 189 H HA 0.182 4.742 4.556 0.006 0.000 0.353 189 H C 0.283 175.652 175.328 0.069 0.000 1.136 189 H CA -0.518 55.581 56.048 0.085 0.000 1.193 189 H CB 1.983 31.824 29.762 0.132 0.000 1.558 189 H HN 0.469 nan 8.280 nan 0.000 0.515 190 D N 0.505 120.998 120.400 0.155 0.000 2.178 190 D HA -0.098 4.545 4.640 0.006 0.000 0.202 190 D C 0.281 176.643 176.300 0.104 0.000 0.974 190 D CA 1.274 55.333 54.000 0.097 0.000 0.841 190 D CB 0.342 41.184 40.800 0.071 0.000 0.953 190 D HN 0.572 nan 8.370 nan 0.000 0.478 191 D N -1.383 119.103 120.400 0.144 0.000 2.501 191 D HA 0.024 4.668 4.640 0.006 0.000 0.224 191 D C -0.395 176.013 176.300 0.180 0.000 1.202 191 D CA -0.326 53.746 54.000 0.119 0.000 0.829 191 D CB 0.763 41.616 40.800 0.089 0.000 1.023 191 D HN 0.185 nan 8.370 nan 0.000 0.499 192 Y N 1.379 121.712 120.300 0.055 0.000 2.362 192 Y HA 0.379 4.933 4.550 0.006 0.000 0.326 192 Y C -1.600 174.337 175.900 0.062 0.000 1.083 192 Y CA -1.007 57.109 58.100 0.026 0.000 1.073 192 Y CB 1.664 40.093 38.460 -0.052 0.000 1.211 192 Y HN -0.349 nan 8.280 nan 0.000 0.433 193 K N 6.793 126.903 120.400 -0.483 0.000 2.640 193 K HA 0.331 4.655 4.320 0.006 0.000 0.245 193 K C -2.026 174.248 176.600 -0.543 0.000 0.962 193 K CA -0.619 55.461 56.287 -0.346 0.000 0.896 193 K CB 0.336 32.746 32.500 -0.149 0.000 1.147 193 K HN 0.501 nan 8.250 nan 0.000 0.445 194 F N 3.917 123.471 119.950 -0.661 0.000 2.538 194 F HA 0.297 4.828 4.527 0.007 0.000 0.371 194 F C 0.721 176.379 175.800 -0.237 0.000 1.087 194 F CA 0.498 58.199 58.000 -0.499 0.000 1.250 194 F CB 0.572 39.328 39.000 -0.406 0.000 1.110 194 F HN 0.758 nan 8.300 nan 0.000 0.570 195 N N 2.909 121.036 118.700 -0.954 0.000 2.167 195 N HA 0.148 4.892 4.740 0.006 0.000 0.234 195 N C 0.430 175.505 175.510 -0.725 0.000 1.312 195 N CA 0.102 52.779 53.050 -0.622 0.000 0.861 195 N CB 0.491 38.772 38.487 -0.344 0.000 1.217 195 N HN 0.814 nan 8.380 nan 0.000 0.504 196 G N 0.652 108.609 108.800 -1.406 0.000 2.882 196 G HA2 0.452 4.416 3.960 0.006 0.000 0.164 196 G HA3 0.452 4.416 3.960 0.006 0.000 0.164 196 G C -0.840 173.938 174.900 -0.202 0.000 1.429 196 G CA -0.194 44.518 45.100 -0.647 0.000 1.059 196 G HN 0.094 nan 8.290 nan 0.000 0.581 197 L N -0.105 121.237 121.223 0.199 0.000 2.381 197 L HA 0.798 5.141 4.340 0.006 0.000 0.274 197 L C -0.065 177.105 176.870 0.501 0.000 0.988 197 L CA -0.637 54.397 54.840 0.322 0.000 0.824 197 L CB 1.477 43.633 42.059 0.161 0.000 1.263 197 L HN 0.675 nan 8.230 nan 0.000 0.410 198 A N 4.379 127.525 122.820 0.543 0.000 2.330 198 A HA 0.756 5.080 4.320 0.006 0.000 0.327 198 A C -1.918 175.874 177.584 0.347 0.000 1.155 198 A CA -0.439 51.849 52.037 0.419 0.000 0.803 198 A CB 0.891 20.132 19.000 0.401 0.000 1.208 198 A HN 0.757 nan 8.150 nan 0.000 0.477 199 W N 3.682 124.970 121.300 -0.020 0.000 2.756 199 W HA 0.554 5.219 4.660 0.008 0.000 0.333 199 W C -2.404 173.925 176.519 -0.317 0.000 1.025 199 W CA -1.460 55.733 57.345 -0.254 0.000 1.246 199 W CB 1.495 30.808 29.460 -0.245 0.000 1.358 199 W HN 0.569 nan 8.180 nan 0.000 0.444 200 L N 6.587 127.766 121.223 -0.072 0.000 2.307 200 L HA 0.659 5.003 4.340 0.006 0.000 0.284 200 L C -1.620 175.031 176.870 -0.366 0.000 1.023 200 L CA -0.238 54.466 54.840 -0.227 0.000 0.810 200 L CB 0.856 42.759 42.059 -0.261 0.000 1.231 200 L HN 0.196 nan 8.230 nan 0.000 0.423 201 F N 5.899 125.709 119.950 -0.234 0.000 2.449 201 F HA 0.560 5.091 4.527 0.008 0.000 0.342 201 F C -0.621 175.157 175.800 -0.038 0.000 1.127 201 F CA -0.538 57.367 58.000 -0.159 0.000 0.975 201 F CB 1.852 40.739 39.000 -0.188 0.000 1.146 201 F HN 0.311 nan 8.300 nan 0.000 0.444 202 L N 3.797 125.155 121.223 0.225 0.000 2.343 202 L HA 0.795 5.139 4.340 0.006 0.000 0.278 202 L C -0.359 176.720 176.870 0.348 0.000 0.996 202 L CA -0.283 54.751 54.840 0.323 0.000 0.831 202 L CB 1.447 43.781 42.059 0.459 0.000 1.232 202 L HN 0.577 nan 8.230 nan 0.000 0.413 203 G N 5.154 114.117 108.800 0.272 0.000 2.384 203 G HA2 0.591 4.555 3.960 0.006 0.000 0.316 203 G HA3 0.591 4.555 3.960 0.006 0.000 0.316 203 G C -0.902 174.119 174.900 0.202 0.000 1.160 203 G CA -0.148 45.096 45.100 0.239 0.000 0.936 203 G HN 0.829 nan 8.290 nan 0.000 0.455 204 V N 0.637 120.657 119.914 0.176 0.000 3.126 204 V HA 0.756 4.879 4.120 0.006 0.000 0.314 204 V C -2.017 174.139 176.094 0.102 0.000 1.138 204 V CA -2.156 60.220 62.300 0.127 0.000 1.034 204 V CB 2.463 34.341 31.823 0.090 0.000 1.075 204 V HN 0.408 nan 8.190 nan 0.000 0.442 205 P HA 0.092 nan 4.420 nan 0.000 0.220 205 P C 0.541 177.858 177.300 0.028 0.000 1.154 205 P CA 1.409 64.547 63.100 0.063 0.000 0.830 205 P CB 0.280 32.022 31.700 0.069 0.000 0.803 206 T N -4.909 109.655 114.554 0.016 0.000 2.901 206 T HA 0.420 4.774 4.350 0.006 0.000 0.293 206 T C 0.993 175.675 174.700 -0.029 0.000 1.084 206 T CA -0.450 61.646 62.100 -0.006 0.000 1.008 206 T CB 1.355 70.218 68.868 -0.008 0.000 1.170 206 T HN -0.275 nan 8.240 nan 0.000 0.509 207 S N 0.665 116.338 115.700 -0.044 0.000 2.423 207 S HA -0.068 4.405 4.470 0.006 0.000 0.231 207 S C 2.141 176.687 174.600 -0.089 0.000 1.014 207 S CA 1.313 59.466 58.200 -0.079 0.000 0.965 207 S CB -0.536 62.622 63.200 -0.069 0.000 0.785 207 S HN 0.922 nan 8.310 nan 0.000 0.495 208 S N 0.540 116.200 115.700 -0.066 0.000 2.522 208 S HA 0.120 4.594 4.470 0.006 0.000 0.227 208 S C 1.372 175.924 174.600 -0.080 0.000 0.986 208 S CA 0.388 58.544 58.200 -0.074 0.000 0.929 208 S CB -0.082 63.084 63.200 -0.056 0.000 0.769 208 S HN 0.279 nan 8.310 nan 0.000 0.529 209 S N 0.897 116.560 115.700 -0.063 0.000 2.540 209 S HA 0.390 4.864 4.470 0.006 0.000 0.218 209 S C 0.309 174.874 174.600 -0.058 0.000 0.977 209 S CA -0.417 57.754 58.200 -0.048 0.000 0.918 209 S CB -0.196 63.001 63.200 -0.005 0.000 0.806 209 S HN 0.446 nan 8.310 nan 0.000 0.496 210 L N 2.849 124.010 121.223 -0.104 0.000 2.477 210 L HA 0.216 4.560 4.340 0.006 0.000 0.272 210 L C -0.467 176.329 176.870 -0.123 0.000 1.157 210 L CA 0.034 54.794 54.840 -0.133 0.000 0.889 210 L CB 0.326 42.197 42.059 -0.312 0.000 1.158 210 L HN 0.137 nan 8.230 nan 0.000 0.473 211 L N 5.212 126.410 121.223 -0.043 0.000 2.289 211 L HA 0.255 4.599 4.340 0.006 0.000 0.285 211 L C -0.089 176.717 176.870 -0.106 0.000 1.049 211 L CA -0.709 53.998 54.840 -0.220 0.000 0.804 211 L CB 0.475 42.418 42.059 -0.193 0.000 1.195 211 L HN 0.550 nan 8.230 nan 0.000 0.428 212 Y N 0.509 120.743 120.300 -0.110 0.000 4.538 212 Y HA -0.362 4.192 4.550 0.006 0.000 0.225 212 Y C 1.847 177.485 175.900 -0.437 0.000 1.074 212 Y CA 1.076 58.974 58.100 -0.337 0.000 1.942 212 Y CB -1.880 36.259 38.460 -0.535 0.000 1.618 212 Y HN 0.669 nan 8.280 nan 0.000 0.642 213 K N 1.010 121.403 120.400 -0.010 0.000 2.059 213 K HA -0.329 3.995 4.320 0.006 0.000 0.212 213 K C 1.909 178.591 176.600 0.137 0.000 1.050 213 K CA 2.208 58.599 56.287 0.174 0.000 0.927 213 K CB -0.177 32.302 32.500 -0.035 0.000 0.714 213 K HN 0.565 nan 8.250 nan 0.000 0.447 214 E N 0.414 120.632 120.200 0.030 0.000 2.118 214 E HA -0.207 4.147 4.350 0.006 0.000 0.195 214 E C 1.656 178.302 176.600 0.076 0.000 0.992 214 E CA 1.762 58.193 56.400 0.050 0.000 0.804 214 E CB 0.127 29.836 29.700 0.015 0.000 0.741 214 E HN 0.432 nan 8.360 nan 0.000 0.458 215 E N -0.781 119.424 120.200 0.008 0.000 2.072 215 E HA -0.142 4.211 4.350 0.006 0.000 0.190 215 E C 1.813 178.479 176.600 0.111 0.000 0.982 215 E CA 0.901 57.346 56.400 0.076 0.000 0.803 215 E CB -0.143 29.561 29.700 0.007 0.000 0.755 215 E HN 0.313 nan 8.360 nan 0.000 0.453 216 F N 1.739 121.826 119.950 0.227 0.000 2.234 216 F HA -0.107 4.424 4.527 0.006 0.000 0.299 216 F C 2.292 178.244 175.800 0.253 0.000 1.087 216 F CA 0.778 58.928 58.000 0.251 0.000 1.340 216 F CB -0.520 38.712 39.000 0.386 0.000 1.031 216 F HN -0.058 nan 8.300 nan 0.000 0.500 217 E N 0.677 121.099 120.200 0.369 0.000 2.106 217 E HA -0.156 4.198 4.350 0.006 0.000 0.192 217 E C 2.098 178.801 176.600 0.172 0.000 0.984 217 E CA 0.892 57.437 56.400 0.241 0.000 0.806 217 E CB -0.307 29.507 29.700 0.189 0.000 0.750 217 E HN 0.441 nan 8.360 nan 0.000 0.458 218 K N 0.056 120.561 120.400 0.176 0.000 2.103 218 K HA 0.025 4.349 4.320 0.006 0.000 0.204 218 K C 2.261 178.950 176.600 0.148 0.000 1.052 218 K CA 0.869 57.252 56.287 0.160 0.000 0.945 218 K CB -0.100 32.519 32.500 0.197 0.000 0.722 218 K HN 0.108 nan 8.250 nan 0.000 0.443 219 M N 0.708 120.359 119.600 0.085 0.000 2.175 219 M HA -0.149 4.334 4.480 0.006 0.000 0.264 219 M C 2.169 178.374 176.300 -0.159 0.000 1.063 219 M CA 1.281 56.462 55.300 -0.198 0.000 1.119 219 M CB -0.125 32.121 32.600 -0.589 0.000 1.377 219 M HN -0.108 nan 8.290 nan 0.000 0.415 220 K N 1.027 121.502 120.400 0.124 0.000 2.057 220 K HA -0.165 4.159 4.320 0.006 0.000 0.207 220 K C 1.662 178.264 176.600 0.003 0.000 1.049 220 K CA 1.638 58.007 56.287 0.136 0.000 0.931 220 K CB -0.270 32.288 32.500 0.096 0.000 0.714 220 K HN 0.376 nan 8.250 nan 0.000 0.440 221 E N 0.056 120.267 120.200 0.017 0.000 2.106 221 E HA -0.170 4.184 4.350 0.006 0.000 0.192 221 E C 1.782 178.375 176.600 -0.011 0.000 0.984 221 E CA 0.999 57.401 56.400 0.003 0.000 0.806 221 E CB 0.049 29.761 29.700 0.020 0.000 0.750 221 E HN 0.233 nan 8.360 nan 0.000 0.458 222 K N -0.497 119.892 120.400 -0.018 0.000 2.062 222 K HA -0.019 4.304 4.320 0.006 0.000 0.205 222 K C 0.247 176.826 176.600 -0.036 0.000 1.051 222 K CA 1.111 57.391 56.287 -0.011 0.000 0.941 222 K CB 0.190 32.707 32.500 0.028 0.000 0.719 222 K HN 0.051 nan 8.250 nan 0.000 0.440 223 A N 1.298 124.041 122.820 -0.130 0.000 3.258 223 A HA 0.259 4.582 4.320 0.006 0.000 0.318 223 A C -2.140 175.387 177.584 -0.096 0.000 0.990 223 A CA -1.051 50.923 52.037 -0.106 0.000 0.885 223 A CB 0.640 19.524 19.000 -0.193 0.000 1.090 223 A HN 0.041 nan 8.150 nan 0.000 0.479 224 P HA -0.142 nan 4.420 nan 0.000 0.220 224 P C 0.144 177.399 177.300 -0.074 0.000 1.148 224 P CA 1.231 64.290 63.100 -0.069 0.000 0.803 224 P CB 0.358 32.025 31.700 -0.056 0.000 0.782 225 D N -0.899 119.477 120.400 -0.040 0.000 2.360 225 D HA 0.030 4.674 4.640 0.006 0.000 0.210 225 D C 0.817 177.119 176.300 0.003 0.000 1.047 225 D CA 0.409 54.386 54.000 -0.038 0.000 0.854 225 D CB -0.154 40.630 40.800 -0.028 0.000 0.936 225 D HN 0.279 nan 8.370 nan 0.000 0.514 226 N N -0.636 118.107 118.700 0.072 0.000 2.184 226 N HA 0.080 4.824 4.740 0.006 0.000 0.206 226 N C -0.713 175.016 175.510 0.365 0.000 1.151 226 N CA -0.154 53.036 53.050 0.234 0.000 0.878 226 N CB 0.896 39.618 38.487 0.392 0.000 1.014 226 N HN -0.067 nan 8.380 nan 0.000 0.512 227 F N 1.417 121.302 119.950 -0.110 0.000 2.562 227 F HA 0.500 5.030 4.527 0.006 0.000 0.319 227 F C -0.974 174.643 175.800 -0.305 0.000 1.154 227 F CA -1.100 56.773 58.000 -0.213 0.000 0.931 227 F CB 1.052 39.731 39.000 -0.534 0.000 1.198 227 F HN -0.298 nan 8.300 nan 0.000 0.444 228 R N 4.980 125.024 120.500 -0.761 0.000 2.589 228 R HA 0.768 5.112 4.340 0.006 0.000 0.293 228 R C -1.871 173.701 176.300 -1.214 0.000 0.963 228 R CA -1.237 54.242 56.100 -1.036 0.000 0.905 228 R CB 2.370 31.810 30.300 -1.434 0.000 1.144 228 R HN 0.598 nan 8.270 nan 0.000 0.459 229 L N 1.962 122.577 121.223 -1.013 0.000 2.438 229 L HA 0.471 4.815 4.340 0.006 0.000 0.270 229 L C -1.637 174.801 176.870 -0.720 0.000 0.972 229 L CA -0.171 54.114 54.840 -0.925 0.000 0.831 229 L CB 2.134 43.637 42.059 -0.927 0.000 1.273 229 L HN 0.577 nan 8.230 nan 0.000 0.405 230 D N 4.598 124.550 120.400 -0.746 0.000 2.896 230 D HA 0.395 5.039 4.640 0.006 0.000 0.241 230 D C -1.317 174.743 176.300 -0.399 0.000 1.188 230 D CA -0.000 53.700 54.000 -0.499 0.000 0.879 230 D CB 1.885 42.426 40.800 -0.431 0.000 1.553 230 D HN 0.196 nan 8.370 nan 0.000 0.515 231 F N 0.953 120.944 119.950 0.067 0.000 2.470 231 F HA 0.629 5.160 4.527 0.005 0.000 0.329 231 F C 0.452 176.338 175.800 0.145 0.000 1.072 231 F CA -0.982 57.085 58.000 0.112 0.000 0.989 231 F CB 1.831 40.886 39.000 0.093 0.000 1.193 231 F HN 0.280 nan 8.300 nan 0.000 0.481 232 A N 1.791 124.827 122.820 0.360 0.000 2.522 232 A HA 0.628 4.952 4.320 0.006 0.000 0.285 232 A C -1.543 176.146 177.584 0.174 0.000 1.198 232 A CA -0.511 51.670 52.037 0.239 0.000 0.742 232 A CB 0.422 19.564 19.000 0.236 0.000 1.176 232 A HN 0.475 nan 8.150 nan 0.000 0.444 233 V N 3.800 123.784 119.914 0.116 0.000 2.221 233 V HA 0.095 4.219 4.120 0.006 0.000 0.258 233 V C 1.714 177.808 176.094 0.000 0.000 1.179 233 V CA 0.531 62.865 62.300 0.057 0.000 1.022 233 V CB -0.358 31.485 31.823 0.033 0.000 1.228 233 V HN 1.114 nan 8.190 nan 0.000 0.487 234 S N 4.445 120.128 115.700 -0.029 0.000 2.390 234 S HA -0.325 4.149 4.470 0.006 0.000 0.234 234 S C 1.687 176.184 174.600 -0.173 0.000 1.063 234 S CA 1.712 59.798 58.200 -0.191 0.000 1.108 234 S CB -0.397 62.663 63.200 -0.233 0.000 0.975 234 S HN 0.724 nan 8.310 nan 0.000 0.442 235 R N 1.325 121.779 120.500 -0.077 0.000 2.313 235 R HA 0.211 4.554 4.340 0.006 0.000 0.199 235 R C 1.325 177.601 176.300 -0.041 0.000 0.958 235 R CA 0.913 56.980 56.100 -0.054 0.000 1.047 235 R CB -0.063 30.228 30.300 -0.015 0.000 0.955 235 R HN 0.676 nan 8.270 nan 0.000 0.481 236 E N -0.524 119.653 120.200 -0.038 0.000 2.606 236 E HA 0.087 4.441 4.350 0.006 0.000 0.224 236 E C -0.276 176.312 176.600 -0.020 0.000 0.930 236 E CA 0.046 56.432 56.400 -0.023 0.000 1.125 236 E CB 0.948 30.640 29.700 -0.013 0.000 1.123 236 E HN 0.196 nan 8.360 nan 0.000 0.522 237 Q N 0.717 120.498 119.800 -0.031 0.000 2.397 237 Q HA 0.446 4.790 4.340 0.006 0.000 0.275 237 Q C -0.805 175.169 176.000 -0.044 0.000 1.090 237 Q CA -0.662 55.130 55.803 -0.019 0.000 0.809 237 Q CB 2.530 31.274 28.738 0.010 0.000 1.362 237 Q HN -0.001 nan 8.270 nan 0.000 0.431 238 T N -1.563 112.974 114.554 -0.029 0.000 2.903 238 T HA 0.512 4.865 4.350 0.006 0.000 0.299 238 T C -0.458 174.232 174.700 -0.017 0.000 1.093 238 T CA -1.072 61.007 62.100 -0.035 0.000 1.002 238 T CB 1.235 70.084 68.868 -0.032 0.000 1.127 238 T HN 0.670 nan 8.240 nan 0.000 0.488 239 N N 0.784 119.475 118.700 -0.016 0.000 2.448 239 N HA 0.255 4.999 4.740 0.006 0.000 0.274 239 N C 0.764 176.268 175.510 -0.010 0.000 1.239 239 N CA -0.567 52.477 53.050 -0.009 0.000 0.982 239 N CB 0.252 38.735 38.487 -0.007 0.000 1.199 239 N HN 0.671 nan 8.380 nan 0.000 0.576 240 E N 0.263 120.457 120.200 -0.011 0.000 2.086 240 E HA -0.283 4.070 4.350 0.006 0.000 0.205 240 E C 1.483 178.078 176.600 -0.009 0.000 1.027 240 E CA 2.058 58.452 56.400 -0.010 0.000 0.830 240 E CB -0.259 29.433 29.700 -0.012 0.000 0.751 240 E HN 0.792 nan 8.360 nan 0.000 0.456 241 K N -0.539 119.856 120.400 -0.008 0.000 2.211 241 K HA -0.154 4.169 4.320 0.006 0.000 0.204 241 K C 0.876 177.473 176.600 -0.006 0.000 1.047 241 K CA 1.370 57.653 56.287 -0.006 0.000 0.935 241 K CB -0.097 32.400 32.500 -0.005 0.000 0.728 241 K HN 0.320 nan 8.250 nan 0.000 0.452 242 G N 0.750 109.544 108.800 -0.009 0.000 2.143 242 G HA2 -0.189 3.775 3.960 0.006 0.000 0.175 242 G HA3 -0.189 3.775 3.960 0.006 0.000 0.175 242 G C -0.766 174.124 174.900 -0.016 0.000 1.004 242 G CA -0.022 45.071 45.100 -0.011 0.000 0.671 242 G HN 0.451 nan 8.290 nan 0.000 0.512 243 E N 0.789 120.981 120.200 -0.014 0.000 2.366 243 E HA 0.343 4.697 4.350 0.006 0.000 0.266 243 E C 0.486 177.050 176.600 -0.059 0.000 1.051 243 E CA -0.337 56.053 56.400 -0.016 0.000 0.884 243 E CB 0.865 30.571 29.700 0.011 0.000 1.006 243 E HN 0.215 nan 8.360 nan 0.000 0.417 244 K N 1.742 122.071 120.400 -0.119 0.000 2.489 244 K HA -0.053 4.271 4.320 0.006 0.000 0.278 244 K C 0.178 176.589 176.600 -0.315 0.000 1.000 244 K CA 0.049 56.162 56.287 -0.290 0.000 1.012 244 K CB 0.300 32.466 32.500 -0.558 0.000 0.903 244 K HN 0.274 nan 8.250 nan 0.000 0.485 245 M N 5.243 124.696 119.600 -0.245 0.000 3.442 245 M HA 0.080 4.564 4.480 0.006 0.000 0.232 245 M C -1.358 174.890 176.300 -0.087 0.000 1.508 245 M CA 0.189 55.426 55.300 -0.106 0.000 1.647 245 M CB -0.806 31.781 32.600 -0.022 0.000 1.126 245 M HN 0.294 nan 8.290 nan 0.000 0.557 246 Y N 0.642 120.972 120.300 0.051 0.000 2.289 246 Y HA 0.157 4.710 4.550 0.007 0.000 0.332 246 Y C 1.618 177.553 175.900 0.057 0.000 1.324 246 Y CA -0.257 57.873 58.100 0.050 0.000 1.478 246 Y CB 0.277 38.755 38.460 0.030 0.000 1.378 246 Y HN 0.475 nan 8.280 nan 0.000 0.558 247 I N 0.826 121.546 120.570 0.250 0.000 2.208 247 I HA -0.324 3.849 4.170 0.006 0.000 0.245 247 I C 2.307 178.446 176.117 0.037 0.000 1.097 247 I CA 1.537 62.920 61.300 0.137 0.000 1.363 247 I CB -0.199 37.864 38.000 0.106 0.000 1.051 247 I HN 0.763 nan 8.210 nan 0.000 0.413 248 Q N -0.290 119.534 119.800 0.040 0.000 2.224 248 Q HA -0.155 4.189 4.340 0.006 0.000 0.203 248 Q C 1.776 177.784 176.000 0.013 0.000 0.970 248 Q CA 1.997 57.790 55.803 -0.017 0.000 0.865 248 Q CB -1.143 27.587 28.738 -0.013 0.000 0.922 248 Q HN 0.390 nan 8.270 nan 0.000 0.445 249 T N 1.326 115.930 114.554 0.084 0.000 2.867 249 T HA -0.099 4.255 4.350 0.006 0.000 0.268 249 T C 1.782 176.522 174.700 0.067 0.000 1.057 249 T CA 1.589 63.734 62.100 0.075 0.000 1.136 249 T CB -0.102 68.824 68.868 0.097 0.000 0.874 249 T HN 0.311 nan 8.240 nan 0.000 0.466 250 R N 0.872 121.437 120.500 0.108 0.000 2.127 250 R HA 0.269 4.612 4.340 0.006 0.000 0.217 250 R C 2.223 178.665 176.300 0.237 0.000 1.074 250 R CA 1.081 57.299 56.100 0.197 0.000 0.991 250 R CB -0.504 29.985 30.300 0.314 0.000 0.895 250 R HN 0.324 nan 8.270 nan 0.000 0.450 251 M N -0.288 119.316 119.600 0.006 0.000 2.132 251 M HA -0.009 4.475 4.480 0.006 0.000 0.263 251 M C 2.124 178.436 176.300 0.020 0.000 1.065 251 M CA 1.731 56.929 55.300 -0.170 0.000 1.122 251 M CB -0.250 32.101 32.600 -0.416 0.000 1.365 251 M HN 0.339 nan 8.290 nan 0.000 0.411 252 A N -0.304 122.510 122.820 -0.010 0.000 2.024 252 A HA -0.258 4.066 4.320 0.006 0.000 0.220 252 A C 1.933 179.510 177.584 -0.012 0.000 1.164 252 A CA 1.802 53.831 52.037 -0.013 0.000 0.643 252 A CB -0.852 18.131 19.000 -0.027 0.000 0.806 252 A HN 0.635 nan 8.150 nan 0.000 0.451 253 Q N -2.024 117.749 119.800 -0.045 0.000 2.364 253 Q HA -0.129 4.215 4.340 0.006 0.000 0.207 253 Q C 0.231 176.055 176.000 -0.292 0.000 0.970 253 Q CA 1.208 56.890 55.803 -0.201 0.000 0.888 253 Q CB -0.049 28.506 28.738 -0.305 0.000 0.951 253 Q HN 0.812 nan 8.270 nan 0.000 0.469 254 Y N -1.866 118.524 120.300 0.150 0.000 2.682 254 Y HA 0.418 4.971 4.550 0.006 0.000 0.251 254 Y C 1.394 177.386 175.900 0.154 0.000 1.172 254 Y CA -0.062 58.168 58.100 0.217 0.000 1.186 254 Y CB 0.049 38.728 38.460 0.365 0.000 1.216 254 Y HN 0.135 nan 8.280 nan 0.000 0.540 255 A N 0.269 123.204 122.820 0.192 0.000 1.881 255 A HA -0.234 4.090 4.320 0.006 0.000 0.219 255 A C 2.246 179.956 177.584 0.210 0.000 1.215 255 A CA 2.775 54.897 52.037 0.141 0.000 0.648 255 A CB -1.100 17.924 19.000 0.040 0.000 0.832 255 A HN 0.227 nan 8.150 nan 0.000 0.455 256 V N -0.081 119.946 119.914 0.187 0.000 2.324 256 V HA -0.313 3.810 4.120 0.006 0.000 0.250 256 V C 2.554 178.816 176.094 0.279 0.000 1.060 256 V CA 2.584 65.016 62.300 0.221 0.000 1.042 256 V CB -0.801 31.117 31.823 0.159 0.000 0.650 256 V HN 0.797 nan 8.190 nan 0.000 0.450 257 E N -0.170 120.209 120.200 0.298 0.000 2.072 257 E HA -0.171 4.183 4.350 0.006 0.000 0.191 257 E C 2.192 178.993 176.600 0.336 0.000 0.985 257 E CA 1.105 57.703 56.400 0.330 0.000 0.801 257 E CB -0.093 29.869 29.700 0.437 0.000 0.750 257 E HN 0.584 nan 8.360 nan 0.000 0.452 258 L N 0.154 121.573 121.223 0.326 0.000 2.109 258 L HA -0.108 4.236 4.340 0.006 0.000 0.207 258 L C 2.497 179.573 176.870 0.342 0.000 1.086 258 L CA 0.865 55.887 54.840 0.303 0.000 0.760 258 L CB -0.586 41.609 42.059 0.226 0.000 0.910 258 L HN 0.442 nan 8.230 nan 0.000 0.437 259 W N 1.509 122.901 121.300 0.153 0.000 2.358 259 W HA -0.229 4.435 4.660 0.007 0.000 0.303 259 W C 2.202 178.813 176.519 0.154 0.000 1.208 259 W CA 1.671 59.087 57.345 0.119 0.000 1.274 259 W CB 0.161 29.654 29.460 0.054 0.000 1.138 259 W HN 0.183 nan 8.180 nan 0.000 0.515 260 E N 0.454 120.715 120.200 0.103 0.000 2.106 260 E HA -0.210 4.144 4.350 0.006 0.000 0.192 260 E C 2.317 178.925 176.600 0.013 0.000 0.984 260 E CA 1.840 58.247 56.400 0.011 0.000 0.806 260 E CB -0.738 29.033 29.700 0.119 0.000 0.750 260 E HN 0.253 nan 8.360 nan 0.000 0.458 261 M N -0.555 119.118 119.600 0.121 0.000 2.175 261 M HA -0.090 4.394 4.480 0.006 0.000 0.264 261 M C 2.053 178.435 176.300 0.137 0.000 1.063 261 M CA 0.968 56.365 55.300 0.162 0.000 1.119 261 M CB -0.119 32.638 32.600 0.260 0.000 1.377 261 M HN 0.153 nan 8.290 nan 0.000 0.415 262 L N -0.018 121.273 121.223 0.113 0.000 2.265 262 L HA -0.203 4.141 4.340 0.006 0.000 0.215 262 L C 1.918 178.748 176.870 -0.066 0.000 1.117 262 L CA 1.181 56.043 54.840 0.037 0.000 0.782 262 L CB -0.265 41.733 42.059 -0.100 0.000 0.914 262 L HN 0.280 nan 8.230 nan 0.000 0.441 263 K N -0.254 120.058 120.400 -0.146 0.000 2.486 263 K HA -0.008 4.316 4.320 0.006 0.000 0.194 263 K C 0.140 176.716 176.600 -0.039 0.000 1.033 263 K CA 0.414 56.629 56.287 -0.119 0.000 1.004 263 K CB 0.194 32.568 32.500 -0.209 0.000 0.798 263 K HN 0.256 nan 8.250 nan 0.000 0.495 264 K N 0.673 121.063 120.400 -0.016 0.000 2.130 264 K HA 0.039 4.363 4.320 0.006 0.000 0.268 264 K C -0.028 176.557 176.600 -0.025 0.000 0.983 264 K CA -0.262 56.023 56.287 -0.003 0.000 0.893 264 K CB 1.573 34.087 32.500 0.023 0.000 1.066 264 K HN -0.133 nan 8.250 nan 0.000 0.450 265 D N 1.625 122.011 120.400 -0.024 0.000 2.218 265 D HA -0.167 4.477 4.640 0.006 0.000 0.204 265 D C 0.962 177.201 176.300 -0.102 0.000 0.976 265 D CA 1.226 55.196 54.000 -0.050 0.000 0.853 265 D CB 0.201 40.997 40.800 -0.008 0.000 0.939 265 D HN 0.566 nan 8.370 nan 0.000 0.481 266 N N -0.628 118.052 118.700 -0.034 0.000 2.322 266 N HA -0.010 4.734 4.740 0.006 0.000 0.216 266 N C -0.763 174.749 175.510 0.004 0.000 1.144 266 N CA 0.010 53.081 53.050 0.035 0.000 0.830 266 N CB 0.073 38.642 38.487 0.136 0.000 1.034 266 N HN -0.120 nan 8.380 nan 0.000 0.484 267 T N 1.068 115.521 114.554 -0.168 0.000 2.795 267 T HA 0.365 4.719 4.350 0.006 0.000 0.282 267 T C -1.203 173.339 174.700 -0.262 0.000 0.980 267 T CA -0.154 61.931 62.100 -0.024 0.000 1.012 267 T CB 0.588 69.523 68.868 0.112 0.000 0.936 267 T HN 0.065 nan 8.240 nan 0.000 0.457 268 Y N 1.758 122.198 120.300 0.232 0.000 2.338 268 Y HA 0.548 5.101 4.550 0.006 0.000 0.333 268 Y C -0.550 175.459 175.900 0.183 0.000 0.968 268 Y CA -1.245 56.984 58.100 0.216 0.000 1.123 268 Y CB 1.099 39.721 38.460 0.269 0.000 1.165 268 Y HN 0.549 nan 8.280 nan 0.000 0.452 269 F N 3.027 122.977 119.950 -0.001 0.000 2.420 269 F HA 0.514 5.044 4.527 0.005 0.000 0.342 269 F C -0.851 174.709 175.800 -0.400 0.000 1.113 269 F CA -0.965 56.946 58.000 -0.149 0.000 1.059 269 F CB 0.791 39.598 39.000 -0.322 0.000 1.128 269 F HN 0.340 nan 8.300 nan 0.000 0.475 270 Y N 3.949 124.211 120.300 -0.064 0.000 2.442 270 Y HA 0.557 5.110 4.550 0.006 0.000 0.344 270 Y C -0.274 175.621 175.900 -0.008 0.000 0.976 270 Y CA -0.963 57.147 58.100 0.017 0.000 1.040 270 Y CB 2.165 40.735 38.460 0.183 0.000 1.228 270 Y HN 0.465 nan 8.280 nan 0.000 0.451 271 M N 4.145 123.844 119.600 0.166 0.000 2.327 271 M HA 0.706 5.190 4.480 0.006 0.000 0.298 271 M C -2.004 174.416 176.300 0.201 0.000 1.065 271 M CA -0.348 55.039 55.300 0.145 0.000 0.916 271 M CB 1.542 34.113 32.600 -0.047 0.000 1.630 271 M HN 0.866 nan 8.290 nan 0.000 0.442 272 C N 3.999 123.426 119.300 0.212 0.000 2.891 272 C HA 0.988 5.452 4.460 0.006 0.000 0.342 272 C C -0.009 174.957 174.990 -0.040 0.000 1.126 272 C CA 0.936 59.974 59.018 0.033 0.000 1.322 272 C CB 0.999 28.639 27.740 -0.167 0.000 1.763 272 C HN 1.173 nan 8.230 nan 0.000 0.491 273 G N 4.122 112.779 108.800 -0.237 0.000 2.347 273 G HA2 0.222 4.186 3.960 0.006 0.000 0.224 273 G HA3 0.222 4.186 3.960 0.006 0.000 0.224 273 G C -1.797 172.701 174.900 -0.670 0.000 1.318 273 G CA -0.736 44.132 45.100 -0.387 0.000 1.016 273 G HN 0.733 nan 8.290 nan 0.000 0.469 274 L N 1.760 122.750 121.223 -0.387 0.000 2.462 274 L HA 0.252 4.596 4.340 0.006 0.000 0.272 274 L C 2.089 178.843 176.870 -0.194 0.000 1.166 274 L CA 0.051 54.714 54.840 -0.296 0.000 0.880 274 L CB 0.837 42.817 42.059 -0.132 0.000 1.142 274 L HN 0.647 nan 8.230 nan 0.000 0.473 275 K N 3.390 123.694 120.400 -0.160 0.000 2.148 275 K HA -0.253 4.071 4.320 0.006 0.000 0.213 275 K C 1.797 178.366 176.600 -0.051 0.000 1.050 275 K CA 1.799 58.040 56.287 -0.076 0.000 0.932 275 K CB -0.354 32.124 32.500 -0.036 0.000 0.717 275 K HN 0.930 nan 8.250 nan 0.000 0.462 276 G N 2.215 110.979 108.800 -0.060 0.000 2.476 276 G HA2 -0.333 3.630 3.960 0.006 0.000 0.218 276 G HA3 -0.333 3.630 3.960 0.006 0.000 0.218 276 G C 1.572 176.440 174.900 -0.054 0.000 1.164 276 G CA 1.667 46.732 45.100 -0.058 0.000 0.768 276 G HN 0.547 nan 8.290 nan 0.000 0.560 277 M N -0.371 119.196 119.600 -0.055 0.000 2.192 277 M HA -0.068 4.416 4.480 0.006 0.000 0.259 277 M C 2.099 178.404 176.300 0.008 0.000 1.071 277 M CA 2.342 57.623 55.300 -0.033 0.000 1.082 277 M CB -0.576 32.012 32.600 -0.019 0.000 1.373 277 M HN 0.269 nan 8.290 nan 0.000 0.408 278 E N 1.350 121.567 120.200 0.028 0.000 2.033 278 E HA -0.267 4.086 4.350 0.006 0.000 0.199 278 E C 2.100 178.757 176.600 0.095 0.000 1.011 278 E CA 2.110 58.564 56.400 0.091 0.000 0.815 278 E CB -0.176 29.581 29.700 0.093 0.000 0.755 278 E HN 0.661 nan 8.360 nan 0.000 0.451 279 K N -0.217 120.212 120.400 0.048 0.000 2.020 279 K HA -0.180 4.144 4.320 0.006 0.000 0.212 279 K C 2.119 178.726 176.600 0.013 0.000 1.050 279 K CA 1.805 58.111 56.287 0.032 0.000 0.929 279 K CB -0.463 32.038 32.500 0.002 0.000 0.714 279 K HN 0.194 nan 8.250 nan 0.000 0.443 280 G N 0.703 109.494 108.800 -0.016 0.000 2.470 280 G HA2 -0.171 3.793 3.960 0.006 0.000 0.220 280 G HA3 -0.171 3.793 3.960 0.006 0.000 0.220 280 G C 1.431 176.318 174.900 -0.022 0.000 1.121 280 G CA 0.750 45.830 45.100 -0.033 0.000 0.766 280 G HN 0.317 nan 8.290 nan 0.000 0.553 281 I N 0.165 120.743 120.570 0.014 0.000 2.480 281 I HA -0.002 4.172 4.170 0.006 0.000 0.251 281 I C 2.148 178.258 176.117 -0.012 0.000 1.124 281 I CA 0.553 61.867 61.300 0.024 0.000 1.444 281 I CB -0.003 38.064 38.000 0.111 0.000 1.098 281 I HN -0.045 nan 8.210 nan 0.000 0.428 282 D N 1.045 121.481 120.400 0.060 0.000 2.144 282 D HA -0.186 4.458 4.640 0.006 0.000 0.199 282 D C 1.698 177.920 176.300 -0.129 0.000 0.984 282 D CA 1.258 55.283 54.000 0.041 0.000 0.834 282 D CB -0.203 40.713 40.800 0.194 0.000 0.955 282 D HN 0.242 nan 8.370 nan 0.000 0.465 283 D N 0.061 120.415 120.400 -0.078 0.000 2.117 283 D HA -0.114 4.530 4.640 0.006 0.000 0.197 283 D C 2.137 178.339 176.300 -0.165 0.000 0.987 283 D CA 0.374 54.315 54.000 -0.098 0.000 0.829 283 D CB -0.079 40.687 40.800 -0.058 0.000 0.961 283 D HN 0.212 nan 8.370 nan 0.000 0.460 284 I N 0.717 121.182 120.570 -0.174 0.000 2.252 284 I HA -0.177 3.997 4.170 0.006 0.000 0.245 284 I C 2.219 178.131 176.117 -0.341 0.000 1.102 284 I CA 0.880 62.059 61.300 -0.203 0.000 1.385 284 I CB -0.790 37.117 38.000 -0.155 0.000 1.064 284 I HN 0.053 nan 8.210 nan 0.000 0.414 285 M N 0.129 119.418 119.600 -0.517 0.000 2.132 285 M HA -0.083 4.401 4.480 0.006 0.000 0.263 285 M C 2.571 178.347 176.300 -0.874 0.000 1.065 285 M CA 1.124 55.876 55.300 -0.913 0.000 1.122 285 M CB -1.383 30.175 32.600 -1.736 0.000 1.365 285 M HN 0.032 nan 8.290 nan 0.000 0.411 286 V N 0.224 119.755 119.914 -0.639 0.000 2.380 286 V HA -0.270 3.854 4.120 0.006 0.000 0.251 286 V C 2.493 178.431 176.094 -0.260 0.000 1.063 286 V CA 1.986 64.116 62.300 -0.284 0.000 1.055 286 V CB -0.778 30.984 31.823 -0.101 0.000 0.657 286 V HN 0.450 nan 8.190 nan 0.000 0.455 287 S N -0.421 115.105 115.700 -0.290 0.000 2.387 287 S HA -0.005 4.469 4.470 0.006 0.000 0.226 287 S C 1.848 176.235 174.600 -0.355 0.000 1.026 287 S CA 1.160 59.207 58.200 -0.255 0.000 0.972 287 S CB -0.209 62.870 63.200 -0.201 0.000 0.814 287 S HN 0.468 nan 8.310 nan 0.000 0.477 288 L N 1.067 121.979 121.223 -0.517 0.000 2.056 288 L HA -0.084 4.260 4.340 0.006 0.000 0.207 288 L C 2.796 179.048 176.870 -1.030 0.000 1.078 288 L CA 1.221 55.600 54.840 -0.767 0.000 0.749 288 L CB -0.686 40.821 42.059 -0.919 0.000 0.901 288 L HN 0.316 nan 8.230 nan 0.000 0.433 289 A N 0.065 122.297 122.820 -0.980 0.000 1.898 289 A HA -0.110 4.214 4.320 0.006 0.000 0.216 289 A C 2.532 179.950 177.584 -0.276 0.000 1.181 289 A CA 1.547 53.191 52.037 -0.655 0.000 0.620 289 A CB -0.671 18.257 19.000 -0.120 0.000 0.819 289 A HN 0.377 nan 8.150 nan 0.000 0.442 290 A N -0.017 122.673 122.820 -0.217 0.000 1.933 290 A HA 0.149 4.473 4.320 0.006 0.000 0.218 290 A C 2.414 179.922 177.584 -0.127 0.000 1.175 290 A CA 1.931 53.895 52.037 -0.123 0.000 0.628 290 A CB -0.962 17.978 19.000 -0.100 0.000 0.814 290 A HN 1.134 nan 8.150 nan 0.000 0.444 291 A N -0.945 121.763 122.820 -0.185 0.000 2.131 291 A HA -0.119 4.205 4.320 0.006 0.000 0.220 291 A C 1.702 179.224 177.584 -0.104 0.000 1.158 291 A CA 1.766 53.714 52.037 -0.149 0.000 0.665 291 A CB -0.297 18.588 19.000 -0.192 0.000 0.795 291 A HN 0.601 nan 8.150 nan 0.000 0.460 292 E N -2.190 117.949 120.200 -0.101 0.000 2.603 292 E HA 0.353 4.707 4.350 0.006 0.000 0.211 292 E C 0.785 177.384 176.600 -0.003 0.000 0.995 292 E CA 0.353 56.743 56.400 -0.016 0.000 0.990 292 E CB 0.269 30.015 29.700 0.077 0.000 1.036 292 E HN 0.637 nan 8.360 nan 0.000 0.475 293 G N 1.403 110.187 108.800 -0.027 0.000 2.160 293 G HA2 -0.269 3.695 3.960 0.006 0.000 0.244 293 G HA3 -0.269 3.695 3.960 0.006 0.000 0.244 293 G C 0.030 174.924 174.900 -0.009 0.000 1.022 293 G CA 0.159 45.249 45.100 -0.017 0.000 0.741 293 G HN 0.256 nan 8.290 nan 0.000 0.508 294 I N 0.451 121.019 120.570 -0.003 0.000 2.404 294 I HA 0.301 4.475 4.170 0.006 0.000 0.293 294 I C -0.463 175.688 176.117 0.057 0.000 0.992 294 I CA -0.925 60.387 61.300 0.019 0.000 1.149 294 I CB 1.737 39.760 38.000 0.039 0.000 1.315 294 I HN 0.045 nan 8.210 nan 0.000 0.446 295 D N 6.111 126.549 120.400 0.063 0.000 2.365 295 D HA -0.037 4.607 4.640 0.006 0.000 0.237 295 D C 0.785 177.183 176.300 0.163 0.000 1.190 295 D CA -0.150 53.899 54.000 0.081 0.000 0.867 295 D CB 0.693 41.512 40.800 0.031 0.000 1.050 295 D HN 0.591 nan 8.370 nan 0.000 0.491 296 W N 4.843 126.145 121.300 0.004 0.000 2.342 296 W HA -0.227 4.436 4.660 0.004 0.000 0.297 296 W C 1.086 177.586 176.519 -0.032 0.000 1.213 296 W CA 0.608 57.967 57.345 0.023 0.000 1.251 296 W CB 0.109 29.539 29.460 -0.051 0.000 1.136 296 W HN 0.452 nan 8.180 nan 0.000 0.526 297 I N 0.875 121.342 120.570 -0.171 0.000 2.226 297 I HA -0.311 3.863 4.170 0.006 0.000 0.245 297 I C 2.420 178.348 176.117 -0.315 0.000 1.100 297 I CA 1.425 62.536 61.300 -0.314 0.000 1.374 297 I CB -0.470 37.454 38.000 -0.126 0.000 1.057 297 I HN -0.129 nan 8.210 nan 0.000 0.413 298 E N -0.223 119.879 120.200 -0.164 0.000 2.158 298 E HA -0.188 4.166 4.350 0.006 0.000 0.191 298 E C 1.944 178.474 176.600 -0.117 0.000 0.982 298 E CA 0.940 57.267 56.400 -0.121 0.000 0.823 298 E CB -0.387 29.288 29.700 -0.043 0.000 0.766 298 E HN 0.466 nan 8.360 nan 0.000 0.468 299 Y N 2.300 122.434 120.300 -0.277 0.000 2.133 299 Y HA -0.158 4.395 4.550 0.006 0.000 0.287 299 Y C 2.356 177.917 175.900 -0.565 0.000 1.134 299 Y CA 1.642 59.575 58.100 -0.279 0.000 1.133 299 Y CB -0.263 38.164 38.460 -0.055 0.000 0.987 299 Y HN -0.092 nan 8.280 nan 0.000 0.502 300 K N 0.182 119.900 120.400 -1.137 0.000 2.103 300 K HA -0.265 4.059 4.320 0.006 0.000 0.207 300 K C 2.496 178.636 176.600 -0.767 0.000 1.048 300 K CA 1.721 57.128 56.287 -1.467 0.000 0.930 300 K CB -0.263 31.077 32.500 -1.933 0.000 0.716 300 K HN 0.269 nan 8.250 nan 0.000 0.444 301 R N 0.612 120.802 120.500 -0.517 0.000 2.081 301 R HA -0.180 4.164 4.340 0.006 0.000 0.235 301 R C 2.150 178.319 176.300 -0.218 0.000 1.131 301 R CA 1.981 57.905 56.100 -0.293 0.000 0.960 301 R CB -0.064 30.114 30.300 -0.204 0.000 0.856 301 R HN 0.362 nan 8.270 nan 0.000 0.436 302 Q N 0.152 119.827 119.800 -0.209 0.000 2.119 302 Q HA -0.114 4.230 4.340 0.006 0.000 0.201 302 Q C 2.277 178.177 176.000 -0.167 0.000 0.972 302 Q CA 1.359 57.084 55.803 -0.129 0.000 0.847 302 Q CB -0.035 28.676 28.738 -0.045 0.000 0.903 302 Q HN 0.374 nan 8.270 nan 0.000 0.433 303 L N 0.709 121.744 121.223 -0.313 0.000 2.017 303 L HA -0.215 4.129 4.340 0.006 0.000 0.208 303 L C 2.315 179.131 176.870 -0.090 0.000 1.073 303 L CA 1.310 55.995 54.840 -0.258 0.000 0.745 303 L CB -0.371 41.439 42.059 -0.415 0.000 0.894 303 L HN 0.158 nan 8.230 nan 0.000 0.432 304 K N 0.099 120.443 120.400 -0.094 0.000 2.103 304 K HA -0.246 4.078 4.320 0.006 0.000 0.207 304 K C 2.177 178.779 176.600 0.004 0.000 1.048 304 K CA 1.405 57.698 56.287 0.010 0.000 0.930 304 K CB -0.124 32.369 32.500 -0.012 0.000 0.716 304 K HN 0.185 nan 8.250 nan 0.000 0.444 305 K N 0.628 121.010 120.400 -0.030 0.000 2.148 305 K HA -0.067 4.256 4.320 0.006 0.000 0.204 305 K C 1.719 178.327 176.600 0.013 0.000 1.050 305 K CA 1.095 57.376 56.287 -0.010 0.000 0.942 305 K CB 0.027 32.513 32.500 -0.024 0.000 0.724 305 K HN 0.103 nan 8.250 nan 0.000 0.446 306 A N 0.789 123.612 122.820 0.006 0.000 2.238 306 A HA 0.010 4.334 4.320 0.006 0.000 0.208 306 A C -0.141 177.485 177.584 0.071 0.000 1.177 306 A CA 0.661 52.714 52.037 0.028 0.000 0.804 306 A CB -0.220 18.776 19.000 -0.008 0.000 0.823 306 A HN 0.525 nan 8.150 nan 0.000 0.482 307 E N -1.687 118.560 120.200 0.078 0.000 2.868 307 E HA -0.265 4.089 4.350 0.006 0.000 0.278 307 E C 0.477 177.180 176.600 0.171 0.000 1.009 307 E CA 0.930 57.406 56.400 0.128 0.000 0.856 307 E CB -1.756 28.047 29.700 0.171 0.000 1.428 307 E HN 0.858 nan 8.360 nan 0.000 0.423 308 Q N -0.737 119.116 119.800 0.087 0.000 2.319 308 Q HA 0.077 4.420 4.340 0.006 0.000 0.209 308 Q C 0.237 176.327 176.000 0.149 0.000 0.884 308 Q CA 0.145 55.979 55.803 0.051 0.000 0.938 308 Q CB 0.685 29.372 28.738 -0.085 0.000 1.098 308 Q HN 0.357 nan 8.270 nan 0.000 0.517 309 W N 2.175 123.424 121.300 -0.085 0.000 2.453 309 W HA 0.371 5.033 4.660 0.003 0.000 0.310 309 W C -1.634 174.842 176.519 -0.071 0.000 1.000 309 W CA -0.503 56.799 57.345 -0.071 0.000 1.367 309 W CB 0.806 30.177 29.460 -0.148 0.000 1.269 309 W HN -0.055 nan 8.180 nan 0.000 0.418 310 N N 4.889 123.389 118.700 -0.333 0.000 2.407 310 N HA 0.427 5.171 4.740 0.006 0.000 0.277 310 N C -1.196 174.212 175.510 -0.169 0.000 0.995 310 N CA -0.374 52.540 53.050 -0.226 0.000 0.903 310 N CB 2.804 41.053 38.487 -0.398 0.000 1.218 310 N HN 0.016 nan 8.380 nan 0.000 0.487 311 V N 1.718 121.611 119.914 -0.035 0.000 2.656 311 V HA 0.406 4.530 4.120 0.006 0.000 0.307 311 V C -0.264 175.871 176.094 0.068 0.000 1.051 311 V CA -0.717 61.588 62.300 0.008 0.000 0.893 311 V CB 2.236 34.085 31.823 0.044 0.000 0.999 311 V HN 0.626 nan 8.190 nan 0.000 0.426 312 Q N 3.393 123.239 119.800 0.076 0.000 2.786 312 Q HA 0.602 4.946 4.340 0.006 0.000 0.240 312 Q C -1.405 174.641 176.000 0.078 0.000 0.928 312 Q CA -0.341 55.519 55.803 0.095 0.000 0.721 312 Q CB 1.929 30.732 28.738 0.110 0.000 1.318 312 Q HN 0.830 nan 8.270 nan 0.000 0.474 313 V N 0.624 120.566 119.914 0.048 0.000 2.815 313 V HA 0.855 4.979 4.120 0.006 0.000 0.314 313 V C -0.984 175.120 176.094 0.015 0.000 1.064 313 V CA -0.549 61.700 62.300 -0.086 0.000 0.952 313 V CB 1.130 32.902 31.823 -0.085 0.000 1.020 313 V HN 0.640 nan 8.190 nan 0.000 0.439 314 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 314 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 314 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 314 Y CB 0.000 38.433 38.460 -0.044 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758