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 2hb1_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.672 176.600 0.120 0.000 1.382 2 E CA 0.000 56.445 56.400 0.075 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 M N 2.082 121.759 119.600 0.128 0.000 2.159 3 M HA 0.044 4.524 4.480 0.001 0.000 0.263 3 M C 1.587 178.086 176.300 0.331 0.000 1.063 3 M CA 1.937 57.376 55.300 0.231 0.000 1.110 3 M CB -0.138 32.510 32.600 0.080 0.000 1.374 3 M HN 0.519 nan 8.290 nan 0.000 0.411 4 E N 1.090 121.410 120.200 0.201 0.000 2.106 4 E HA -0.150 4.201 4.350 0.001 0.000 0.192 4 E C 1.903 178.633 176.600 0.218 0.000 0.984 4 E CA 1.224 57.737 56.400 0.188 0.000 0.806 4 E CB 0.127 29.878 29.700 0.085 0.000 0.750 4 E HN 0.608 nan 8.360 nan 0.000 0.458 5 K N 0.336 120.833 120.400 0.163 0.000 2.031 5 K HA -0.159 4.161 4.320 0.001 0.000 0.205 5 K C 2.241 178.920 176.600 0.132 0.000 1.049 5 K CA 1.331 57.694 56.287 0.126 0.000 0.939 5 K CB -0.116 32.433 32.500 0.082 0.000 0.717 5 K HN 0.160 nan 8.250 nan 0.000 0.438 6 E N 0.606 120.897 120.200 0.153 0.000 2.085 6 E HA -0.232 4.119 4.350 0.001 0.000 0.194 6 E C 1.871 178.500 176.600 0.050 0.000 0.994 6 E CA 1.042 57.500 56.400 0.095 0.000 0.801 6 E CB -0.131 29.668 29.700 0.164 0.000 0.743 6 E HN 0.225 nan 8.360 nan 0.000 0.453 7 F N 2.055 122.055 119.950 0.084 0.000 2.069 7 F HA -0.210 4.318 4.527 0.001 0.000 0.298 7 F C 2.178 178.016 175.800 0.065 0.000 1.113 7 F CA 1.839 59.895 58.000 0.094 0.000 1.214 7 F CB -0.083 39.072 39.000 0.258 0.000 0.978 7 F HN 0.013 nan 8.300 nan 0.000 0.474 8 E N 0.139 120.536 120.200 0.327 0.000 2.110 8 E HA -0.297 4.053 4.350 0.001 0.000 0.193 8 E C 2.138 178.738 176.600 0.000 0.000 0.988 8 E CA 1.439 57.954 56.400 0.192 0.000 0.804 8 E CB -0.739 29.069 29.700 0.179 0.000 0.745 8 E HN 0.651 nan 8.360 nan 0.000 0.458 9 Q N 0.399 120.170 119.800 -0.048 0.000 2.119 9 Q HA -0.091 4.249 4.340 0.001 0.000 0.201 9 Q C 2.239 178.096 176.000 -0.238 0.000 0.972 9 Q CA 0.925 56.660 55.803 -0.113 0.000 0.847 9 Q CB 0.017 28.698 28.738 -0.094 0.000 0.903 9 Q HN 0.265 nan 8.270 nan 0.000 0.433 10 I N 0.434 120.749 120.570 -0.424 0.000 2.286 10 I HA -0.197 3.974 4.170 0.001 0.000 0.245 10 I C 1.669 177.442 176.117 -0.574 0.000 1.104 10 I CA 0.989 61.852 61.300 -0.728 0.000 1.397 10 I CB -0.216 36.867 38.000 -1.527 0.000 1.072 10 I HN 0.178 nan 8.210 nan 0.000 0.417 11 D N 1.253 121.430 120.400 -0.372 0.000 2.144 11 D HA -0.194 4.447 4.640 0.001 0.000 0.199 11 D C 2.168 178.430 176.300 -0.063 0.000 0.984 11 D CA 1.235 55.178 54.000 -0.094 0.000 0.834 11 D CB -0.009 40.747 40.800 -0.073 0.000 0.955 11 D HN 0.367 nan 8.370 nan 0.000 0.465 12 K N 0.122 120.475 120.400 -0.079 0.000 2.002 12 K HA -0.104 4.217 4.320 0.001 0.000 0.209 12 K C 1.801 178.365 176.600 -0.060 0.000 1.048 12 K CA 1.833 58.093 56.287 -0.046 0.000 0.930 12 K CB -0.435 32.041 32.500 -0.040 0.000 0.714 12 K HN 0.106 nan 8.250 nan 0.000 0.438 13 S N -0.003 115.635 115.700 -0.104 0.000 2.650 13 S HA 0.171 4.642 4.470 0.001 0.000 0.219 13 S C 1.098 175.638 174.600 -0.099 0.000 0.960 13 S CA -0.031 58.110 58.200 -0.098 0.000 0.925 13 S CB -0.295 62.833 63.200 -0.120 0.000 0.775 13 S HN 0.638 nan 8.310 nan 0.000 0.525 14 G N 2.167 110.911 108.800 -0.093 0.000 2.396 14 G HA2 -0.252 3.708 3.960 0.001 0.000 0.288 14 G HA3 -0.252 3.708 3.960 0.001 0.000 0.288 14 G C 0.263 175.124 174.900 -0.065 0.000 0.926 14 G CA 0.455 45.533 45.100 -0.036 0.000 1.211 14 G HN 1.271 nan 8.290 nan 0.000 0.496 15 S N -2.028 113.553 115.700 -0.199 0.000 2.581 15 S HA 0.290 4.760 4.470 0.001 0.000 0.245 15 S C 1.102 175.566 174.600 -0.227 0.000 1.115 15 S CA -0.128 57.965 58.200 -0.180 0.000 1.093 15 S CB -0.060 63.020 63.200 -0.200 0.000 0.853 15 S HN 0.508 nan 8.310 nan 0.000 0.479 16 W N 1.639 122.881 121.300 -0.097 0.000 2.381 16 W HA 0.067 4.728 4.660 0.001 0.000 0.301 16 W C 2.626 179.151 176.519 0.010 0.000 1.205 16 W CA 0.998 58.290 57.345 -0.088 0.000 1.285 16 W CB -0.313 29.069 29.460 -0.130 0.000 1.133 16 W HN 0.569 nan 8.180 nan 0.000 0.521 17 A N 0.499 123.456 122.820 0.228 0.000 1.908 17 A HA -0.161 4.160 4.320 0.001 0.000 0.218 17 A C 2.053 179.736 177.584 0.165 0.000 1.181 17 A CA 2.585 54.745 52.037 0.205 0.000 0.627 17 A CB -1.334 17.745 19.000 0.131 0.000 0.818 17 A HN 0.213 nan 8.150 nan 0.000 0.445 18 A N -0.119 122.743 122.820 0.069 0.000 1.877 18 A HA -0.053 4.268 4.320 0.001 0.000 0.216 18 A C 2.036 179.631 177.584 0.018 0.000 1.186 18 A CA 1.601 53.649 52.037 0.018 0.000 0.620 18 A CB -0.505 18.474 19.000 -0.035 0.000 0.822 18 A HN 0.407 nan 8.150 nan 0.000 0.443 19 I N -1.407 119.164 120.570 0.001 0.000 2.208 19 I HA -0.231 3.940 4.170 0.001 0.000 0.245 19 I C 2.426 178.625 176.117 0.137 0.000 1.097 19 I CA 1.655 62.959 61.300 0.008 0.000 1.363 19 I CB -1.466 36.469 38.000 -0.109 0.000 1.051 19 I HN 0.563 nan 8.210 nan 0.000 0.413 20 Y N 2.242 122.606 120.300 0.105 0.000 2.145 20 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 20 Y C 2.671 178.631 175.900 0.101 0.000 1.145 20 Y CA 1.640 59.822 58.100 0.137 0.000 1.148 20 Y CB -0.366 38.190 38.460 0.161 0.000 0.981 20 Y HN 0.176 nan 8.280 nan 0.000 0.507 21 Q N 0.392 120.166 119.800 -0.043 0.000 2.226 21 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 21 Q C 1.737 177.688 176.000 -0.081 0.000 0.975 21 Q CA 1.564 57.291 55.803 -0.127 0.000 0.866 21 Q CB -0.412 28.320 28.738 -0.009 0.000 0.915 21 Q HN 0.623 nan 8.270 nan 0.000 0.440 22 D N 0.338 120.713 120.400 -0.041 0.000 2.117 22 D HA -0.099 4.542 4.640 0.001 0.000 0.197 22 D C 2.030 178.331 176.300 0.001 0.000 0.987 22 D CA 0.725 54.706 54.000 -0.031 0.000 0.829 22 D CB -0.109 40.670 40.800 -0.035 0.000 0.961 22 D HN 0.284 nan 8.370 nan 0.000 0.460 23 I N 0.956 121.514 120.570 -0.019 0.000 2.226 23 I HA -0.232 3.939 4.170 0.001 0.000 0.245 23 I C 2.542 178.633 176.117 -0.042 0.000 1.100 23 I CA 0.946 62.245 61.300 -0.002 0.000 1.374 23 I CB -0.132 37.891 38.000 0.038 0.000 1.057 23 I HN -0.087 nan 8.210 nan 0.000 0.413 24 R N -0.363 120.043 120.500 -0.156 0.000 2.091 24 R HA -0.223 4.118 4.340 0.001 0.000 0.238 24 R C 2.441 178.720 176.300 -0.035 0.000 1.136 24 R CA 1.490 57.507 56.100 -0.138 0.000 0.959 24 R CB -0.807 29.350 30.300 -0.239 0.000 0.856 24 R HN 0.480 nan 8.270 nan 0.000 0.437 25 H N 1.440 120.455 119.070 -0.093 0.000 2.387 25 H HA -0.092 4.465 4.556 0.001 0.000 0.299 25 H C 1.044 176.339 175.328 -0.055 0.000 1.090 25 H CA 1.615 57.625 56.048 -0.064 0.000 1.332 25 H CB 0.278 30.007 29.762 -0.055 0.000 1.386 25 H HN 0.326 nan 8.280 nan 0.000 0.516 26 E N 0.235 120.523 120.200 0.147 0.000 2.442 26 E HA 0.209 4.560 4.350 0.001 0.000 0.195 26 E C 0.729 177.328 176.600 -0.002 0.000 1.030 26 E CA 0.088 56.541 56.400 0.087 0.000 0.869 26 E CB 0.330 30.087 29.700 0.095 0.000 0.857 26 E HN 0.391 nan 8.360 nan 0.000 0.505 27 A N 1.476 124.289 122.820 -0.012 0.000 2.531 27 A HA 0.096 4.416 4.320 0.001 0.000 0.236 27 A C 0.492 178.029 177.584 -0.078 0.000 1.062 27 A CA -0.118 51.913 52.037 -0.010 0.000 0.760 27 A CB 0.314 19.326 19.000 0.019 0.000 0.995 27 A HN 0.061 nan 8.150 nan 0.000 0.501 28 S N 0.417 116.058 115.700 -0.099 0.000 2.569 28 S HA 0.267 4.737 4.470 0.001 0.000 0.274 28 S C -0.094 174.260 174.600 -0.410 0.000 1.353 28 S CA 0.292 58.284 58.200 -0.347 0.000 1.023 28 S CB 0.437 63.414 63.200 -0.371 0.000 0.876 28 S HN 0.761 nan 8.310 nan 0.000 0.540 29 D N 0.444 120.377 120.400 -0.778 0.000 2.479 29 D HA 0.503 5.143 4.640 0.001 0.000 0.246 29 D C -1.537 174.258 176.300 -0.843 0.000 1.336 29 D CA -0.309 53.368 54.000 -0.538 0.000 0.967 29 D CB 0.280 40.914 40.800 -0.277 0.000 1.275 29 D HN 0.174 nan 8.370 nan 0.000 0.577 30 F N 2.897 122.526 119.950 -0.536 0.000 2.598 30 F HA 0.610 5.138 4.527 0.001 0.000 0.327 30 F C -1.689 174.066 175.800 -0.076 0.000 1.057 30 F CA -1.975 55.757 58.000 -0.446 0.000 0.957 30 F CB 1.298 39.846 39.000 -0.754 0.000 1.278 30 F HN 0.099 nan 8.300 nan 0.000 0.484 31 P HA 0.139 nan 4.420 nan 0.000 0.272 31 P C -0.761 176.717 177.300 0.298 0.000 1.223 31 P CA -0.199 63.029 63.100 0.214 0.000 0.784 31 P CB 0.956 32.740 31.700 0.140 0.000 0.923 32 C N 2.623 122.062 119.300 0.231 0.000 3.114 32 C HA 0.296 4.756 4.460 0.001 0.000 0.215 32 C C 1.980 177.026 174.990 0.093 0.000 1.759 32 C CA -0.289 58.846 59.018 0.195 0.000 1.455 32 C CB -1.253 26.598 27.740 0.184 0.000 2.528 32 C HN 0.661 nan 8.230 nan 0.000 0.511 33 R N 0.752 121.300 120.500 0.079 0.000 2.073 33 R HA -0.104 4.237 4.340 0.001 0.000 0.234 33 R C 2.294 178.579 176.300 -0.025 0.000 1.134 33 R CA 1.583 57.700 56.100 0.028 0.000 0.952 33 R CB -0.410 29.911 30.300 0.035 0.000 0.850 33 R HN 0.489 nan 8.270 nan 0.000 0.433 34 V N 0.650 120.552 119.914 -0.020 0.000 2.343 34 V HA -0.225 3.895 4.120 0.001 0.000 0.247 34 V C 2.008 177.903 176.094 -0.331 0.000 1.051 34 V CA 2.189 64.430 62.300 -0.098 0.000 1.036 34 V CB -0.549 31.276 31.823 0.004 0.000 0.654 34 V HN 0.438 nan 8.190 nan 0.000 0.451 35 A N -0.682 121.947 122.820 -0.319 0.000 2.024 35 A HA -0.168 4.153 4.320 0.001 0.000 0.220 35 A C 2.071 179.450 177.584 -0.343 0.000 1.164 35 A CA 1.750 53.455 52.037 -0.553 0.000 0.643 35 A CB -0.413 18.556 19.000 -0.052 0.000 0.806 35 A HN 0.510 nan 8.150 nan 0.000 0.451 36 K N -0.384 119.913 120.400 -0.172 0.000 2.404 36 K HA 0.280 4.601 4.320 0.001 0.000 0.194 36 K C 0.124 176.663 176.600 -0.101 0.000 1.023 36 K CA -0.096 56.131 56.287 -0.100 0.000 1.094 36 K CB -0.287 32.192 32.500 -0.035 0.000 0.841 36 K HN 0.475 nan 8.250 nan 0.000 0.523 37 L N 1.921 123.057 121.223 -0.144 0.000 2.485 37 L HA 0.004 4.344 4.340 0.001 0.000 0.275 37 L C -1.167 175.649 176.870 -0.090 0.000 1.207 37 L CA -1.163 53.615 54.840 -0.103 0.000 0.855 37 L CB 0.207 42.198 42.059 -0.113 0.000 1.114 37 L HN -0.117 nan 8.230 nan 0.000 0.485 38 P HA -0.218 nan 4.420 nan 0.000 0.216 38 P C 1.125 178.405 177.300 -0.033 0.000 1.153 38 P CA 1.386 64.465 63.100 -0.035 0.000 0.858 38 P CB 0.074 31.762 31.700 -0.020 0.000 0.789 39 K N -1.386 118.994 120.400 -0.034 0.000 2.360 39 K HA -0.057 4.263 4.320 0.001 0.000 0.201 39 K C 1.002 177.591 176.600 -0.017 0.000 1.046 39 K CA 1.292 57.569 56.287 -0.017 0.000 0.945 39 K CB -0.530 31.965 32.500 -0.009 0.000 0.750 39 K HN 0.083 nan 8.250 nan 0.000 0.464 40 N N 1.195 119.854 118.700 -0.068 0.000 2.230 40 N HA 0.008 4.749 4.740 0.001 0.000 0.202 40 N C 0.840 176.328 175.510 -0.037 0.000 1.119 40 N CA 0.154 53.160 53.050 -0.074 0.000 0.851 40 N CB 0.612 38.891 38.487 -0.348 0.000 0.990 40 N HN 0.327 nan 8.380 nan 0.000 0.497 41 K N 1.910 122.292 120.400 -0.029 0.000 2.074 41 K HA -0.161 4.160 4.320 0.001 0.000 0.209 41 K C 1.109 177.720 176.600 0.018 0.000 1.048 41 K CA 1.684 57.965 56.287 -0.010 0.000 0.926 41 K CB 0.085 32.580 32.500 -0.008 0.000 0.713 41 K HN 0.170 nan 8.250 nan 0.000 0.444 42 N N 0.192 118.911 118.700 0.031 0.000 2.449 42 N HA -0.076 4.664 4.740 0.001 0.000 0.191 42 N C 0.623 176.173 175.510 0.067 0.000 1.161 42 N CA 0.486 53.559 53.050 0.038 0.000 0.863 42 N CB 0.072 38.580 38.487 0.035 0.000 0.980 42 N HN 0.207 nan 8.380 nan 0.000 0.458 43 R N -0.753 119.815 120.500 0.114 0.000 2.362 43 R HA 0.226 4.567 4.340 0.001 0.000 0.227 43 R C -0.490 175.912 176.300 0.169 0.000 0.905 43 R CA -0.160 56.047 56.100 0.179 0.000 1.067 43 R CB 0.125 30.616 30.300 0.318 0.000 1.078 43 R HN 0.179 nan 8.270 nan 0.000 0.516 44 N N 0.899 119.670 118.700 0.117 0.000 2.372 44 N HA 0.120 4.861 4.740 0.001 0.000 0.291 44 N C 0.185 175.682 175.510 -0.023 0.000 1.024 44 N CA -0.204 52.896 53.050 0.084 0.000 0.873 44 N CB 2.214 40.762 38.487 0.102 0.000 1.206 44 N HN 0.020 nan 8.380 nan 0.000 0.486 45 R N 1.800 122.238 120.500 -0.102 0.000 2.100 45 R HA 0.049 4.389 4.340 0.001 0.000 0.220 45 R C -0.410 175.574 176.300 -0.526 0.000 1.091 45 R CA 1.130 57.026 56.100 -0.341 0.000 0.986 45 R CB 0.243 30.267 30.300 -0.459 0.000 0.888 45 R HN 0.476 nan 8.270 nan 0.000 0.444 46 Y N -0.159 120.159 120.300 0.031 0.000 2.350 46 Y HA 0.324 4.875 4.550 0.002 0.000 0.338 46 Y C 0.768 176.688 175.900 0.034 0.000 0.961 46 Y CA -1.095 57.025 58.100 0.033 0.000 1.100 46 Y CB 1.574 40.053 38.460 0.032 0.000 1.179 46 Y HN -0.145 nan 8.280 nan 0.000 0.454 47 R N 0.998 121.601 120.500 0.171 0.000 2.105 47 R HA -0.152 4.189 4.340 0.001 0.000 0.239 47 R C -0.107 176.256 176.300 0.104 0.000 1.135 47 R CA 2.045 58.209 56.100 0.107 0.000 0.967 47 R CB 0.150 30.500 30.300 0.084 0.000 0.861 47 R HN 0.747 nan 8.270 nan 0.000 0.442 48 D N -0.079 120.397 120.400 0.126 0.000 2.342 48 D HA 0.080 4.721 4.640 0.001 0.000 0.221 48 D C -0.553 175.793 176.300 0.076 0.000 1.101 48 D CA 0.214 54.267 54.000 0.087 0.000 0.837 48 D CB 0.947 41.790 40.800 0.071 0.000 0.938 48 D HN -0.024 nan 8.370 nan 0.000 0.508 49 V N 0.947 120.925 119.914 0.107 0.000 2.380 49 V HA 0.326 4.447 4.120 0.001 0.000 0.286 49 V C -0.211 175.925 176.094 0.070 0.000 1.015 49 V CA -0.431 61.911 62.300 0.071 0.000 0.834 49 V CB 1.704 33.582 31.823 0.093 0.000 1.009 49 V HN -0.110 nan 8.190 nan 0.000 0.428 50 S N 6.092 121.801 115.700 0.015 0.000 2.595 50 S HA 0.714 5.185 4.470 0.001 0.000 0.281 50 S C -2.939 171.622 174.600 -0.066 0.000 1.117 50 S CA -1.156 57.066 58.200 0.035 0.000 0.873 50 S CB 2.943 66.182 63.200 0.064 0.000 1.108 50 S HN 0.584 nan 8.310 nan 0.000 0.477 51 P HA 0.419 nan 4.420 nan 0.000 0.288 51 P C -1.040 176.263 177.300 0.005 0.000 1.267 51 P CA -0.494 62.559 63.100 -0.078 0.000 0.815 51 P CB 0.302 32.009 31.700 0.012 0.000 0.989 52 F N 1.410 121.392 119.950 0.054 0.000 2.506 52 F HA 0.024 4.551 4.527 0.001 0.000 0.351 52 F C 1.927 177.724 175.800 -0.004 0.000 1.136 52 F CA 0.300 58.330 58.000 0.051 0.000 1.298 52 F CB -0.347 38.666 39.000 0.021 0.000 1.145 52 F HN 0.310 nan 8.300 nan 0.000 0.593 53 D N 0.242 120.800 120.400 0.262 0.000 2.144 53 D HA -0.208 4.432 4.640 0.001 0.000 0.199 53 D C 2.019 178.383 176.300 0.108 0.000 0.984 53 D CA 2.051 56.147 54.000 0.160 0.000 0.834 53 D CB -0.474 40.412 40.800 0.145 0.000 0.955 53 D HN 0.794 nan 8.370 nan 0.000 0.465 54 H N 0.355 119.464 119.070 0.065 0.000 2.457 54 H HA 0.024 4.581 4.556 0.001 0.000 0.294 54 H C 1.424 176.786 175.328 0.057 0.000 1.064 54 H CA 1.794 57.833 56.048 -0.014 0.000 1.330 54 H CB -0.183 29.455 29.762 -0.207 0.000 1.395 54 H HN 0.045 nan 8.280 nan 0.000 0.541 55 S N 0.390 115.826 115.700 -0.441 0.000 2.650 55 S HA 0.156 4.627 4.470 0.001 0.000 0.240 55 S C 0.643 175.228 174.600 -0.026 0.000 1.007 55 S CA -0.832 57.273 58.200 -0.159 0.000 0.984 55 S CB -0.093 63.027 63.200 -0.134 0.000 0.910 55 S HN 0.634 nan 8.310 nan 0.000 0.509 56 R N 1.101 121.597 120.500 -0.007 0.000 2.594 56 R HA 0.379 4.720 4.340 0.001 0.000 0.272 56 R C -0.367 175.930 176.300 -0.006 0.000 1.074 56 R CA -0.598 55.506 56.100 0.007 0.000 1.105 56 R CB 0.232 30.570 30.300 0.063 0.000 1.008 56 R HN 0.120 nan 8.270 nan 0.000 0.472 57 I N 2.684 123.223 120.570 -0.051 0.000 2.371 57 I HA 0.140 4.311 4.170 0.001 0.000 0.290 57 I C 0.335 176.415 176.117 -0.062 0.000 1.028 57 I CA -0.293 60.971 61.300 -0.060 0.000 1.345 57 I CB 1.067 39.000 38.000 -0.112 0.000 1.407 57 I HN 0.638 nan 8.210 nan 0.000 0.501 58 K N 6.719 127.118 120.400 -0.002 0.000 2.183 58 K HA 0.524 4.845 4.320 0.001 0.000 0.274 58 K C -0.564 176.062 176.600 0.045 0.000 1.009 58 K CA -0.688 55.617 56.287 0.030 0.000 0.888 58 K CB 1.714 34.263 32.500 0.081 0.000 1.078 58 K HN 0.413 nan 8.250 nan 0.000 0.459 59 L N 3.223 124.442 121.223 -0.006 0.000 2.397 59 L HA 0.131 4.472 4.340 0.001 0.000 0.271 59 L C 0.528 177.483 176.870 0.142 0.000 1.148 59 L CA -0.271 54.554 54.840 -0.025 0.000 0.825 59 L CB 0.246 42.254 42.059 -0.085 0.000 1.117 59 L HN 0.587 nan 8.230 nan 0.000 0.456 60 H N 3.089 122.162 119.070 0.005 0.000 2.998 60 H HA 0.140 4.697 4.556 0.001 0.000 0.241 60 H C -0.504 174.837 175.328 0.021 0.000 1.852 60 H CA -0.465 55.595 56.048 0.020 0.000 1.419 60 H CB -0.022 29.765 29.762 0.041 0.000 1.793 60 H HN 0.491 nan 8.280 nan 0.000 0.553 61 Q N 0.036 119.908 119.800 0.120 0.000 2.320 61 Q HA 0.206 4.547 4.340 0.001 0.000 0.272 61 Q C -0.240 175.789 176.000 0.048 0.000 1.023 61 Q CA -0.882 54.964 55.803 0.072 0.000 0.855 61 Q CB 1.568 30.338 28.738 0.054 0.000 1.367 61 Q HN 0.337 nan 8.270 nan 0.000 0.406 62 E N 1.538 121.761 120.200 0.039 0.000 2.150 62 E HA -0.216 4.135 4.350 0.001 0.000 0.193 62 E C 0.387 177.003 176.600 0.027 0.000 0.985 62 E CA 1.450 57.867 56.400 0.029 0.000 0.814 62 E CB 0.115 29.830 29.700 0.025 0.000 0.752 62 E HN 0.745 nan 8.360 nan 0.000 0.466 63 D N 1.143 121.560 120.400 0.029 0.000 2.173 63 D HA -0.140 4.500 4.640 0.001 0.000 0.205 63 D C 0.399 176.713 176.300 0.023 0.000 1.002 63 D CA 1.142 55.158 54.000 0.028 0.000 0.881 63 D CB 0.141 40.962 40.800 0.035 0.000 1.062 63 D HN -0.069 nan 8.370 nan 0.000 0.459 64 N N -0.656 118.052 118.700 0.013 0.000 2.480 64 N HA 0.114 4.855 4.740 0.001 0.000 0.289 64 N C -1.421 174.079 175.510 -0.017 0.000 1.073 64 N CA -0.434 52.622 53.050 0.009 0.000 0.885 64 N CB 1.541 40.032 38.487 0.007 0.000 1.421 64 N HN 0.130 nan 8.380 nan 0.000 0.503 65 D N 1.940 122.351 120.400 0.019 0.000 2.325 65 D HA -0.022 4.619 4.640 0.001 0.000 0.225 65 D C -0.061 176.240 176.300 0.001 0.000 1.096 65 D CA -0.061 53.943 54.000 0.007 0.000 0.844 65 D CB -0.495 40.332 40.800 0.044 0.000 0.925 65 D HN 0.392 nan 8.370 nan 0.000 0.513 66 Y N 0.976 121.216 120.300 -0.100 0.000 2.304 66 Y HA 0.480 5.030 4.550 0.001 0.000 0.328 66 Y C -0.558 175.265 175.900 -0.127 0.000 1.123 66 Y CA -0.897 57.150 58.100 -0.088 0.000 1.218 66 Y CB 0.587 39.013 38.460 -0.056 0.000 1.207 66 Y HN 0.019 nan 8.280 nan 0.000 0.495 67 I N 5.990 125.894 120.570 -1.110 0.000 2.752 67 I HA 0.246 4.417 4.170 0.001 0.000 0.295 67 I C -1.379 174.113 176.117 -1.042 0.000 1.219 67 I CA -0.867 59.923 61.300 -0.849 0.000 1.030 67 I CB 1.691 39.454 38.000 -0.395 0.000 1.259 67 I HN 0.648 nan 8.210 nan 0.000 0.423 68 N N 6.241 124.564 118.700 -0.628 0.000 2.549 68 N HA 0.491 5.232 4.740 0.001 0.000 0.267 68 N C -1.188 174.208 175.510 -0.191 0.000 1.182 68 N CA 0.271 53.142 53.050 -0.298 0.000 1.019 68 N CB 0.304 38.766 38.487 -0.041 0.000 1.380 68 N HN 0.666 nan 8.380 nan 0.000 0.505 69 A N 1.534 124.233 122.820 -0.201 0.000 2.566 69 A HA 0.640 4.961 4.320 0.001 0.000 0.297 69 A C -0.981 176.545 177.584 -0.096 0.000 1.059 69 A CA -0.640 51.317 52.037 -0.133 0.000 0.691 69 A CB 1.183 20.083 19.000 -0.166 0.000 1.282 69 A HN 0.346 nan 8.150 nan 0.000 0.401 70 S N 1.389 117.057 115.700 -0.054 0.000 2.542 70 S HA 0.671 5.142 4.470 0.001 0.000 0.293 70 S C -0.975 173.629 174.600 0.007 0.000 1.089 70 S CA -0.635 57.556 58.200 -0.016 0.000 0.961 70 S CB 1.672 64.873 63.200 0.002 0.000 1.062 70 S HN 0.841 nan 8.310 nan 0.000 0.483 71 L N 3.436 124.672 121.223 0.022 0.000 2.255 71 L HA 0.518 4.859 4.340 0.001 0.000 0.289 71 L C -1.548 175.294 176.870 -0.046 0.000 1.046 71 L CA -0.528 54.309 54.840 -0.006 0.000 0.816 71 L CB 0.139 42.189 42.059 -0.015 0.000 1.197 71 L HN 0.558 nan 8.230 nan 0.000 0.427 72 I N 5.748 126.276 120.570 -0.070 0.000 2.282 72 I HA 0.234 4.405 4.170 0.001 0.000 0.290 72 I C 0.440 176.317 176.117 -0.400 0.000 1.090 72 I CA 0.015 61.174 61.300 -0.235 0.000 1.231 72 I CB 0.615 38.649 38.000 0.057 0.000 1.434 72 I HN 0.461 nan 8.210 nan 0.000 0.487 73 K N 6.887 126.735 120.400 -0.920 0.000 2.300 73 K HA 0.380 4.701 4.320 0.001 0.000 0.264 73 K C -0.568 175.764 176.600 -0.447 0.000 1.083 73 K CA -0.506 55.458 56.287 -0.538 0.000 0.958 73 K CB 0.439 32.716 32.500 -0.371 0.000 1.318 73 K HN 0.319 nan 8.250 nan 0.000 0.448 74 M N 3.976 123.467 119.600 -0.183 0.000 2.775 74 M HA 0.026 4.507 4.480 0.001 0.000 0.313 74 M C 1.010 177.305 176.300 -0.008 0.000 1.429 74 M CA 0.268 55.551 55.300 -0.029 0.000 1.494 74 M CB -0.091 32.549 32.600 0.067 0.000 1.274 74 M HN 0.735 nan 8.290 nan 0.000 0.491 75 E N 2.571 122.783 120.200 0.020 0.000 2.068 75 E HA -0.290 4.060 4.350 0.001 0.000 0.207 75 E C 1.541 178.157 176.600 0.027 0.000 1.032 75 E CA 2.417 58.835 56.400 0.029 0.000 0.839 75 E CB 0.126 29.866 29.700 0.068 0.000 0.758 75 E HN 0.759 nan 8.360 nan 0.000 0.457 76 E N -0.266 119.962 120.200 0.046 0.000 2.058 76 E HA -0.230 4.121 4.350 0.001 0.000 0.194 76 E C 1.932 178.547 176.600 0.025 0.000 0.997 76 E CA 1.271 57.693 56.400 0.037 0.000 0.801 76 E CB -0.269 29.461 29.700 0.050 0.000 0.746 76 E HN 0.365 nan 8.360 nan 0.000 0.450 77 A N 0.109 122.947 122.820 0.029 0.000 2.067 77 A HA -0.137 4.184 4.320 0.001 0.000 0.219 77 A C 0.943 178.520 177.584 -0.011 0.000 1.158 77 A CA 1.197 53.245 52.037 0.019 0.000 0.661 77 A CB -0.215 18.810 19.000 0.042 0.000 0.801 77 A HN 0.490 nan 8.150 nan 0.000 0.452 78 Q N -2.016 117.771 119.800 -0.022 0.000 2.493 78 Q HA -0.198 4.143 4.340 0.001 0.000 0.278 78 Q C -0.029 175.918 176.000 -0.087 0.000 1.216 78 Q CA 1.084 56.859 55.803 -0.046 0.000 0.875 78 Q CB -1.367 27.349 28.738 -0.037 0.000 1.262 78 Q HN 0.801 nan 8.270 nan 0.000 0.468 79 R N -0.247 120.182 120.500 -0.119 0.000 2.651 79 R HA 0.658 4.999 4.340 0.001 0.000 0.278 79 R C -1.353 174.756 176.300 -0.318 0.000 1.010 79 R CA -0.371 55.587 56.100 -0.236 0.000 0.896 79 R CB 1.987 32.120 30.300 -0.278 0.000 1.211 79 R HN 0.035 nan 8.270 nan 0.000 0.456 80 S N 1.775 117.227 115.700 -0.413 0.000 2.566 80 S HA 0.656 5.127 4.470 0.001 0.000 0.298 80 S C -1.730 172.580 174.600 -0.484 0.000 1.083 80 S CA -0.478 57.516 58.200 -0.344 0.000 0.978 80 S CB 1.107 64.190 63.200 -0.195 0.000 1.073 80 S HN 0.443 nan 8.310 nan 0.000 0.491 81 Y N 0.224 120.491 120.300 -0.056 0.000 2.553 81 Y HA 0.591 5.142 4.550 0.001 0.000 0.347 81 Y C -0.388 175.489 175.900 -0.037 0.000 1.019 81 Y CA -0.965 57.125 58.100 -0.016 0.000 1.032 81 Y CB 1.011 39.493 38.460 0.036 0.000 1.284 81 Y HN 0.431 nan 8.280 nan 0.000 0.466 82 I N 3.693 124.339 120.570 0.126 0.000 2.355 82 I HA 0.272 4.443 4.170 0.001 0.000 0.288 82 I C -1.266 174.879 176.117 0.046 0.000 0.999 82 I CA -0.625 60.696 61.300 0.035 0.000 1.163 82 I CB 1.012 38.984 38.000 -0.046 0.000 1.316 82 I HN 0.305 nan 8.210 nan 0.000 0.454 83 L N 6.211 127.456 121.223 0.036 0.000 2.282 83 L HA 0.583 4.924 4.340 0.001 0.000 0.288 83 L C 0.166 177.035 176.870 -0.002 0.000 1.033 83 L CA 0.230 55.085 54.840 0.025 0.000 0.807 83 L CB 1.673 43.742 42.059 0.017 0.000 1.209 83 L HN 0.514 nan 8.230 nan 0.000 0.423 84 T N 1.917 116.482 114.554 0.019 0.000 2.864 84 T HA 0.460 4.810 4.350 0.001 0.000 0.299 84 T C -0.967 173.746 174.700 0.022 0.000 1.166 84 T CA -0.678 61.420 62.100 -0.003 0.000 1.007 84 T CB 1.346 70.197 68.868 -0.027 0.000 1.219 84 T HN 0.655 nan 8.240 nan 0.000 0.506 85 Q N 1.207 121.000 119.800 -0.013 0.000 2.382 85 Q HA 0.569 4.910 4.340 0.001 0.000 0.229 85 Q C 0.533 176.469 176.000 -0.106 0.000 1.006 85 Q CA -0.803 55.003 55.803 0.004 0.000 0.916 85 Q CB 0.209 28.956 28.738 0.015 0.000 1.235 85 Q HN 0.752 nan 8.270 nan 0.000 0.512 86 G N 1.890 110.652 108.800 -0.065 0.000 2.343 86 G HA2 0.303 4.264 3.960 0.001 0.000 0.254 86 G HA3 0.303 4.264 3.960 0.001 0.000 0.254 86 G C -2.375 172.341 174.900 -0.306 0.000 1.277 86 G CA -1.019 43.941 45.100 -0.232 0.000 0.909 86 G HN 0.468 nan 8.290 nan 0.000 0.502 87 P HA 0.005 nan 4.420 nan 0.000 0.266 87 P C 0.058 177.238 177.300 -0.200 0.000 1.186 87 P CA -0.108 62.744 63.100 -0.414 0.000 0.767 87 P CB 0.662 31.928 31.700 -0.724 0.000 0.820 88 L N 5.308 126.453 121.223 -0.130 0.000 2.400 88 L HA 0.286 4.627 4.340 0.001 0.000 0.264 88 L C -1.235 175.605 176.870 -0.051 0.000 1.061 88 L CA -2.261 52.533 54.840 -0.077 0.000 0.799 88 L CB 0.175 42.199 42.059 -0.059 0.000 1.240 88 L HN 0.250 nan 8.230 nan 0.000 0.461 89 P HA -0.115 nan 4.420 nan 0.000 0.219 89 P C 0.748 178.041 177.300 -0.011 0.000 1.146 89 P CA 1.106 64.201 63.100 -0.008 0.000 0.808 89 P CB 0.181 31.876 31.700 -0.009 0.000 0.779 90 N N -2.113 116.568 118.700 -0.033 0.000 2.236 90 N HA 0.011 4.752 4.740 0.001 0.000 0.196 90 N C 0.623 176.027 175.510 -0.178 0.000 1.114 90 N CA 0.724 53.738 53.050 -0.060 0.000 0.859 90 N CB -0.661 37.817 38.487 -0.015 0.000 0.982 90 N HN 0.127 nan 8.380 nan 0.000 0.493 91 T N -3.985 110.477 114.554 -0.154 0.000 3.132 91 T HA 0.244 4.594 4.350 0.001 0.000 0.274 91 T C 1.395 175.978 174.700 -0.196 0.000 1.011 91 T CA -0.286 61.684 62.100 -0.216 0.000 0.899 91 T CB -0.912 67.969 68.868 0.021 0.000 1.089 91 T HN 0.091 nan 8.240 nan 0.000 0.543 92 C N 1.447 120.659 119.300 -0.146 0.000 2.440 92 C HA 0.205 4.666 4.460 0.001 0.000 0.278 92 C C 3.044 177.877 174.990 -0.262 0.000 1.295 92 C CA 0.831 59.777 59.018 -0.121 0.000 1.738 92 C CB -1.284 26.548 27.740 0.153 0.000 1.987 92 C HN 0.774 nan 8.230 nan 0.000 0.492 93 G N -0.408 108.262 108.800 -0.217 0.000 2.418 93 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 93 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 93 G C 1.133 175.993 174.900 -0.066 0.000 1.158 93 G CA 0.805 45.795 45.100 -0.184 0.000 0.771 93 G HN 0.735 nan 8.290 nan 0.000 0.545 94 H N -1.236 117.802 119.070 -0.053 0.000 2.353 94 H HA -0.030 4.527 4.556 0.000 0.000 0.300 94 H C 2.219 177.464 175.328 -0.139 0.000 1.090 94 H CA 0.993 56.996 56.048 -0.075 0.000 1.327 94 H CB -0.134 29.585 29.762 -0.073 0.000 1.383 94 H HN 0.367 nan 8.280 nan 0.000 0.508 95 F N 0.512 120.318 119.950 -0.241 0.000 2.069 95 F HA -0.255 4.272 4.527 0.001 0.000 0.298 95 F C 1.606 177.112 175.800 -0.490 0.000 1.113 95 F CA 1.490 59.203 58.000 -0.479 0.000 1.214 95 F CB -0.423 38.109 39.000 -0.781 0.000 0.978 95 F HN 0.110 nan 8.300 nan 0.000 0.474 96 W N 0.795 122.025 121.300 -0.118 0.000 2.467 96 W HA -0.061 4.599 4.660 0.000 0.000 0.275 96 W C 2.530 178.987 176.519 -0.104 0.000 1.239 96 W CA 1.024 58.282 57.345 -0.146 0.000 1.266 96 W CB -0.438 28.894 29.460 -0.212 0.000 1.112 96 W HN 0.148 nan 8.180 nan 0.000 0.576 97 E N 0.797 121.040 120.200 0.072 0.000 2.077 97 E HA -0.286 4.065 4.350 0.001 0.000 0.193 97 E C 2.134 178.731 176.600 -0.004 0.000 0.989 97 E CA 1.556 57.996 56.400 0.066 0.000 0.800 97 E CB -0.331 29.395 29.700 0.043 0.000 0.746 97 E HN 0.301 nan 8.360 nan 0.000 0.452 98 M N 0.376 119.887 119.600 -0.148 0.000 2.086 98 M HA -0.168 4.313 4.480 0.001 0.000 0.261 98 M C 2.126 178.293 176.300 -0.222 0.000 1.067 98 M CA 1.444 56.599 55.300 -0.241 0.000 1.116 98 M CB -0.015 32.371 32.600 -0.355 0.000 1.348 98 M HN 0.069 nan 8.290 nan 0.000 0.407 99 V N 0.097 119.849 119.914 -0.271 0.000 2.332 99 V HA -0.326 3.795 4.120 0.001 0.000 0.248 99 V C 2.132 178.240 176.094 0.024 0.000 1.055 99 V CA 2.267 64.475 62.300 -0.153 0.000 1.038 99 V CB -1.095 30.698 31.823 -0.049 0.000 0.651 99 V HN 0.768 nan 8.190 nan 0.000 0.450 100 W N 1.204 122.485 121.300 -0.031 0.000 2.378 100 W HA -0.138 4.524 4.660 0.003 0.000 0.313 100 W C 2.378 178.866 176.519 -0.052 0.000 1.197 100 W CA 1.938 59.280 57.345 -0.005 0.000 1.304 100 W CB -0.234 29.241 29.460 0.025 0.000 1.148 100 W HN 0.362 nan 8.180 nan 0.000 0.494 101 E N -0.141 120.115 120.200 0.093 0.000 2.110 101 E HA -0.253 4.098 4.350 0.001 0.000 0.193 101 E C 1.900 178.412 176.600 -0.146 0.000 0.988 101 E CA 1.083 57.431 56.400 -0.086 0.000 0.804 101 E CB -0.285 29.159 29.700 -0.428 0.000 0.745 101 E HN 0.229 nan 8.360 nan 0.000 0.458 102 Q N 0.261 119.969 119.800 -0.153 0.000 2.403 102 Q HA 0.046 4.387 4.340 0.001 0.000 0.203 102 Q C -0.017 175.910 176.000 -0.122 0.000 0.932 102 Q CA 0.232 55.962 55.803 -0.121 0.000 0.945 102 Q CB 0.328 28.989 28.738 -0.129 0.000 1.045 102 Q HN 0.224 nan 8.270 nan 0.000 0.511 103 K N 0.365 120.656 120.400 -0.181 0.000 3.069 103 K HA -0.110 4.210 4.320 0.001 0.000 0.267 103 K C -0.535 175.989 176.600 -0.127 0.000 1.082 103 K CA 0.339 56.504 56.287 -0.203 0.000 0.782 103 K CB -1.911 30.497 32.500 -0.154 0.000 1.230 103 K HN 0.076 nan 8.250 nan 0.000 0.488 104 S N 0.440 116.074 115.700 -0.111 0.000 2.572 104 S HA 0.128 4.598 4.470 0.001 0.000 0.279 104 S C 1.268 175.817 174.600 -0.085 0.000 1.341 104 S CA -0.672 57.483 58.200 -0.075 0.000 1.043 104 S CB 1.645 64.804 63.200 -0.069 0.000 0.887 104 S HN 0.298 nan 8.310 nan 0.000 0.516 105 R N 1.070 121.497 120.500 -0.123 0.000 2.279 105 R HA 0.186 4.527 4.340 0.001 0.000 0.195 105 R C 0.566 176.851 176.300 -0.025 0.000 0.905 105 R CA 0.318 56.292 56.100 -0.209 0.000 1.044 105 R CB 0.226 30.118 30.300 -0.679 0.000 1.056 105 R HN 0.733 nan 8.270 nan 0.000 0.535 106 G N 0.158 108.992 108.800 0.057 0.000 2.563 106 G HA2 0.521 4.481 3.960 0.001 0.000 0.302 106 G HA3 0.521 4.481 3.960 0.001 0.000 0.302 106 G C -1.672 173.353 174.900 0.209 0.000 1.301 106 G CA -0.323 44.900 45.100 0.206 0.000 0.965 106 G HN -0.041 nan 8.290 nan 0.000 0.480 107 V N 1.135 121.224 119.914 0.292 0.000 2.483 107 V HA 0.435 4.556 4.120 0.001 0.000 0.297 107 V C -0.428 175.783 176.094 0.195 0.000 1.027 107 V CA -0.663 61.803 62.300 0.276 0.000 0.855 107 V CB 1.708 33.811 31.823 0.466 0.000 0.995 107 V HN 0.571 nan 8.190 nan 0.000 0.424 108 V N 6.275 126.238 119.914 0.082 0.000 2.347 108 V HA 0.472 4.593 4.120 0.001 0.000 0.280 108 V C -0.028 175.919 176.094 -0.245 0.000 1.021 108 V CA -0.306 61.957 62.300 -0.063 0.000 0.847 108 V CB 1.464 33.110 31.823 -0.294 0.000 0.990 108 V HN 0.906 nan 8.190 nan 0.000 0.444 109 M N 5.896 125.305 119.600 -0.319 0.000 2.149 109 M HA 0.495 4.975 4.480 0.001 0.000 0.342 109 M C -0.356 175.783 176.300 -0.268 0.000 1.068 109 M CA -0.365 54.592 55.300 -0.572 0.000 0.991 109 M CB 1.087 33.353 32.600 -0.555 0.000 1.596 109 M HN 0.572 nan 8.290 nan 0.000 0.439 110 L N 3.912 124.915 121.223 -0.367 0.000 2.728 110 L HA 0.301 4.641 4.340 0.001 0.000 0.238 110 L C -0.161 176.617 176.870 -0.153 0.000 1.143 110 L CA -0.302 54.383 54.840 -0.258 0.000 0.937 110 L CB -0.647 41.083 42.059 -0.548 0.000 1.225 110 L HN 0.749 nan 8.230 nan 0.000 0.507 111 N N -0.985 117.689 118.700 -0.043 0.000 2.629 111 N HA 0.545 5.285 4.740 0.001 0.000 0.279 111 N C -0.597 175.087 175.510 0.290 0.000 1.344 111 N CA -0.983 52.108 53.050 0.069 0.000 0.789 111 N CB 1.266 39.761 38.487 0.014 0.000 1.508 111 N HN -0.126 nan 8.380 nan 0.000 0.516 112 R N -0.288 120.368 120.500 0.260 0.000 2.643 112 R HA 0.412 4.752 4.340 0.001 0.000 0.272 112 R C 0.607 177.061 176.300 0.257 0.000 0.995 112 R CA -0.956 55.341 56.100 0.328 0.000 1.032 112 R CB 1.541 31.974 30.300 0.221 0.000 1.126 112 R HN 0.391 nan 8.270 nan 0.000 0.505 113 V N 1.264 121.339 119.914 0.267 0.000 2.332 113 V HA -0.170 3.951 4.120 0.001 0.000 0.248 113 V C 1.010 177.177 176.094 0.122 0.000 1.055 113 V CA 1.628 64.035 62.300 0.177 0.000 1.038 113 V CB -0.218 31.671 31.823 0.110 0.000 0.651 113 V HN 0.622 nan 8.190 nan 0.000 0.450 114 M N 0.096 119.764 119.600 0.114 0.000 2.243 114 M HA 0.451 4.932 4.480 0.001 0.000 0.324 114 M C -1.228 175.129 176.300 0.096 0.000 1.031 114 M CA -0.159 55.194 55.300 0.088 0.000 0.949 114 M CB 1.693 34.332 32.600 0.065 0.000 1.615 114 M HN 0.164 nan 8.290 nan 0.000 0.430 115 E N 3.818 124.073 120.200 0.091 0.000 2.292 115 E HA 0.322 4.673 4.350 0.001 0.000 0.272 115 E C -1.065 175.585 176.600 0.083 0.000 0.881 115 E CA -0.888 55.566 56.400 0.091 0.000 0.754 115 E CB 1.905 31.663 29.700 0.096 0.000 1.201 115 E HN 0.681 nan 8.360 nan 0.000 0.425 116 K N 1.023 121.469 120.400 0.076 0.000 3.071 116 K HA -0.295 4.025 4.320 0.001 0.000 0.262 116 K C 0.690 177.327 176.600 0.060 0.000 0.977 116 K CA 0.663 56.991 56.287 0.068 0.000 0.721 116 K CB -1.582 30.964 32.500 0.077 0.000 1.293 116 K HN 1.098 nan 8.250 nan 0.000 0.475 117 G N -1.100 107.733 108.800 0.055 0.000 2.189 117 G HA2 -0.358 3.603 3.960 0.001 0.000 0.267 117 G HA3 -0.358 3.603 3.960 0.001 0.000 0.267 117 G C 0.048 174.976 174.900 0.047 0.000 0.975 117 G CA 0.625 45.753 45.100 0.046 0.000 0.644 117 G HN 0.442 nan 8.290 nan 0.000 0.537 118 S N -0.726 115.009 115.700 0.059 0.000 2.607 118 S HA 0.716 5.187 4.470 0.001 0.000 0.303 118 S C 0.043 174.680 174.600 0.060 0.000 1.086 118 S CA -0.735 57.499 58.200 0.058 0.000 0.995 118 S CB 1.736 64.980 63.200 0.073 0.000 1.084 118 S HN 0.385 nan 8.310 nan 0.000 0.507 119 L N 3.167 124.418 121.223 0.046 0.000 2.312 119 L HA 0.319 4.660 4.340 0.001 0.000 0.287 119 L C 1.038 177.936 176.870 0.047 0.000 1.091 119 L CA -0.333 54.532 54.840 0.042 0.000 0.846 119 L CB 0.227 42.298 42.059 0.020 0.000 1.219 119 L HN 0.498 nan 8.230 nan 0.000 0.439 120 K N 1.194 121.641 120.400 0.078 0.000 2.426 120 K HA 0.156 4.477 4.320 0.001 0.000 0.193 120 K C 0.013 176.664 176.600 0.085 0.000 1.028 120 K CA 0.236 56.582 56.287 0.099 0.000 1.047 120 K CB 0.166 32.743 32.500 0.128 0.000 0.821 120 K HN 0.559 nan 8.250 nan 0.000 0.513 121 C N -0.216 119.132 119.300 0.081 0.000 3.247 121 C HA 0.631 5.091 4.460 0.001 0.000 0.375 121 C C -0.810 174.227 174.990 0.079 0.000 1.102 121 C CA -1.035 58.036 59.018 0.088 0.000 1.227 121 C CB 0.875 28.736 27.740 0.202 0.000 1.586 121 C HN 0.442 nan 8.230 nan 0.000 0.544 122 A N 3.051 125.905 122.820 0.056 0.000 2.332 122 A HA 0.556 4.877 4.320 0.001 0.000 0.258 122 A C 0.029 177.654 177.584 0.068 0.000 1.087 122 A CA 0.054 52.118 52.037 0.044 0.000 0.802 122 A CB 0.269 19.286 19.000 0.028 0.000 1.042 122 A HN 0.992 nan 8.150 nan 0.000 0.489 123 Q N 0.951 120.710 119.800 -0.068 0.000 2.534 123 Q HA 0.263 4.604 4.340 0.001 0.000 0.223 123 Q C -0.255 175.638 176.000 -0.178 0.000 1.239 123 Q CA 0.246 55.856 55.803 -0.322 0.000 0.936 123 Q CB -0.554 27.966 28.738 -0.362 0.000 1.457 123 Q HN 0.700 nan 8.270 nan 0.000 0.547 124 Y N 1.113 121.398 120.300 -0.025 0.000 2.490 124 Y HA 0.321 4.871 4.550 0.001 0.000 0.281 124 Y C -0.603 175.643 175.900 0.576 0.000 1.174 124 Y CA -1.129 57.126 58.100 0.259 0.000 1.295 124 Y CB -0.336 38.167 38.460 0.072 0.000 1.062 124 Y HN 0.391 nan 8.280 nan 0.000 0.522 125 W N 0.492 121.725 121.300 -0.111 0.000 2.936 125 W HA 0.742 5.403 4.660 0.001 0.000 0.338 125 W C -3.174 173.283 176.519 -0.104 0.000 1.121 125 W CA -3.290 54.011 57.345 -0.073 0.000 1.209 125 W CB 0.817 30.090 29.460 -0.313 0.000 1.420 125 W HN -0.316 nan 8.180 nan 0.000 0.516 126 P HA 0.025 nan 4.420 nan 0.000 0.271 126 P C -0.239 177.013 177.300 -0.080 0.000 1.220 126 P CA 0.475 63.509 63.100 -0.110 0.000 0.768 126 P CB 1.637 33.306 31.700 -0.052 0.000 0.848 127 Q N 1.433 121.133 119.800 -0.167 0.000 2.408 127 Q HA 0.062 4.402 4.340 0.001 0.000 0.205 127 Q C 0.110 176.104 176.000 -0.010 0.000 0.919 127 Q CA 0.808 56.566 55.803 -0.075 0.000 0.932 127 Q CB 0.230 28.881 28.738 -0.146 0.000 1.058 127 Q HN 0.505 nan 8.270 nan 0.000 0.517 128 K N -0.416 119.965 120.400 -0.031 0.000 2.468 128 K HA 0.193 4.514 4.320 0.001 0.000 0.252 128 K C -0.394 176.192 176.600 -0.022 0.000 0.932 128 K CA -0.430 55.845 56.287 -0.020 0.000 0.794 128 K CB 1.849 34.328 32.500 -0.034 0.000 1.241 128 K HN -0.192 nan 8.250 nan 0.000 0.428 129 E N 1.395 121.588 120.200 -0.013 0.000 2.097 129 E HA -0.248 4.103 4.350 0.001 0.000 0.196 129 E C 0.773 177.355 176.600 -0.030 0.000 1.000 129 E CA 1.837 58.227 56.400 -0.017 0.000 0.804 129 E CB 0.048 29.741 29.700 -0.012 0.000 0.740 129 E HN 0.530 nan 8.360 nan 0.000 0.454 130 E N 0.418 120.599 120.200 -0.031 0.000 2.338 130 E HA -0.053 4.298 4.350 0.001 0.000 0.197 130 E C 0.047 176.617 176.600 -0.049 0.000 1.007 130 E CA 0.801 57.179 56.400 -0.037 0.000 0.849 130 E CB 0.040 29.720 29.700 -0.033 0.000 0.774 130 E HN 0.063 nan 8.360 nan 0.000 0.506 131 K N 2.389 122.755 120.400 -0.057 0.000 2.499 131 K HA 0.091 4.411 4.320 0.001 0.000 0.215 131 K C -0.345 176.199 176.600 -0.093 0.000 1.041 131 K CA -0.394 55.847 56.287 -0.076 0.000 1.031 131 K CB 0.770 33.223 32.500 -0.079 0.000 1.479 131 K HN 0.120 nan 8.250 nan 0.000 0.518 132 E N 3.311 123.452 120.200 -0.098 0.000 2.369 132 E HA 0.172 4.523 4.350 0.001 0.000 0.255 132 E C -0.475 176.018 176.600 -0.178 0.000 1.172 132 E CA -0.157 56.171 56.400 -0.120 0.000 0.932 132 E CB 0.925 30.561 29.700 -0.107 0.000 1.040 132 E HN 0.269 nan 8.360 nan 0.000 0.454 133 M N 1.441 120.895 119.600 -0.244 0.000 2.383 133 M HA 0.462 4.943 4.480 0.001 0.000 0.325 133 M C -0.461 175.494 176.300 -0.576 0.000 1.092 133 M CA -0.591 54.450 55.300 -0.431 0.000 0.961 133 M CB 1.738 34.028 32.600 -0.517 0.000 1.672 133 M HN 0.375 nan 8.290 nan 0.000 0.438 134 I N 2.894 123.110 120.570 -0.589 0.000 2.418 134 I HA 0.355 4.525 4.170 0.001 0.000 0.287 134 I C -1.295 174.503 176.117 -0.532 0.000 1.008 134 I CA -0.478 60.550 61.300 -0.452 0.000 1.104 134 I CB 1.366 39.232 38.000 -0.224 0.000 1.264 134 I HN 0.556 nan 8.210 nan 0.000 0.438 135 F N 5.244 125.181 119.950 -0.023 0.000 2.334 135 F HA 0.308 4.836 4.527 0.000 0.000 0.365 135 F C 1.497 177.293 175.800 -0.007 0.000 1.124 135 F CA -0.489 57.515 58.000 0.007 0.000 1.166 135 F CB 0.353 39.390 39.000 0.061 0.000 1.355 135 F HN 0.509 nan 8.300 nan 0.000 0.532 136 E N 1.313 121.560 120.200 0.078 0.000 2.085 136 E HA -0.238 4.113 4.350 0.001 0.000 0.194 136 E C 1.716 178.358 176.600 0.070 0.000 0.994 136 E CA 1.618 58.046 56.400 0.047 0.000 0.801 136 E CB -0.032 29.677 29.700 0.015 0.000 0.743 136 E HN 0.691 nan 8.360 nan 0.000 0.453 137 D N 0.322 120.779 120.400 0.095 0.000 2.178 137 D HA -0.145 4.496 4.640 0.001 0.000 0.201 137 D C 1.726 178.087 176.300 0.103 0.000 0.980 137 D CA 1.825 55.880 54.000 0.092 0.000 0.842 137 D CB -0.462 40.392 40.800 0.089 0.000 0.948 137 D HN 0.239 nan 8.370 nan 0.000 0.472 138 T N -4.171 110.456 114.554 0.123 0.000 3.044 138 T HA 0.144 4.494 4.350 0.001 0.000 0.260 138 T C 0.450 175.181 174.700 0.052 0.000 1.019 138 T CA -0.115 62.043 62.100 0.097 0.000 0.921 138 T CB -0.514 68.420 68.868 0.110 0.000 1.053 138 T HN 0.050 nan 8.240 nan 0.000 0.533 139 N N 0.588 119.322 118.700 0.057 0.000 2.696 139 N HA -0.116 4.624 4.740 0.001 0.000 0.256 139 N C -1.445 174.044 175.510 -0.035 0.000 1.031 139 N CA 0.261 53.313 53.050 0.004 0.000 0.730 139 N CB -1.481 36.990 38.487 -0.027 0.000 0.894 139 N HN 0.410 nan 8.380 nan 0.000 0.544 140 L N 0.150 121.402 121.223 0.049 0.000 2.388 140 L HA 0.577 4.918 4.340 0.001 0.000 0.264 140 L C 0.182 177.101 176.870 0.083 0.000 0.998 140 L CA -0.558 54.298 54.840 0.027 0.000 0.817 140 L CB 1.886 44.004 42.059 0.099 0.000 1.338 140 L HN 0.169 nan 8.230 nan 0.000 0.414 141 K N 1.847 122.236 120.400 -0.018 0.000 2.324 141 K HA 0.770 5.091 4.320 0.001 0.000 0.253 141 K C -1.818 174.736 176.600 -0.077 0.000 0.932 141 K CA -0.667 55.580 56.287 -0.067 0.000 0.799 141 K CB 1.805 34.251 32.500 -0.090 0.000 1.154 141 K HN 0.448 nan 8.250 nan 0.000 0.425 142 L N 2.883 124.032 121.223 -0.123 0.000 2.376 142 L HA 0.517 4.858 4.340 0.001 0.000 0.275 142 L C -1.465 175.324 176.870 -0.134 0.000 0.987 142 L CA 0.150 54.890 54.840 -0.167 0.000 0.828 142 L CB 2.116 44.035 42.059 -0.234 0.000 1.249 142 L HN 0.659 nan 8.230 nan 0.000 0.409 143 T N 5.224 119.716 114.554 -0.102 0.000 2.861 143 T HA 0.464 4.815 4.350 0.001 0.000 0.287 143 T C -0.886 173.790 174.700 -0.040 0.000 1.003 143 T CA -0.424 61.636 62.100 -0.066 0.000 0.977 143 T CB 1.549 70.386 68.868 -0.052 0.000 0.996 143 T HN 0.528 nan 8.240 nan 0.000 0.448 144 L N 4.605 125.818 121.223 -0.016 0.000 2.361 144 L HA 0.317 4.657 4.340 0.001 0.000 0.278 144 L C 0.525 177.395 176.870 -0.000 0.000 1.113 144 L CA 0.054 54.901 54.840 0.011 0.000 0.849 144 L CB -0.103 41.980 42.059 0.041 0.000 1.155 144 L HN 0.595 nan 8.230 nan 0.000 0.452 145 I N 2.419 122.988 120.570 -0.001 0.000 2.927 145 I HA 0.186 4.357 4.170 0.001 0.000 0.268 145 I C 0.762 176.879 176.117 -0.000 0.000 1.153 145 I CA 1.009 62.307 61.300 -0.003 0.000 1.459 145 I CB -0.939 37.059 38.000 -0.004 0.000 1.149 145 I HN 0.799 nan 8.210 nan 0.000 0.443 146 S N 0.795 116.496 115.700 0.001 0.000 2.627 146 S HA 0.532 5.003 4.470 0.001 0.000 0.268 146 S C -1.174 173.426 174.600 0.001 0.000 1.130 146 S CA -0.923 57.278 58.200 0.001 0.000 0.819 146 S CB 2.164 65.362 63.200 -0.003 0.000 1.100 146 S HN 0.294 nan 8.310 nan 0.000 0.465 147 E N 0.122 120.322 120.200 0.001 0.000 2.321 147 E HA 0.529 4.879 4.350 0.001 0.000 0.281 147 E C -2.218 174.373 176.600 -0.015 0.000 0.910 147 E CA -0.693 55.706 56.400 -0.002 0.000 0.770 147 E CB 1.753 31.470 29.700 0.029 0.000 1.225 147 E HN 0.455 nan 8.360 nan 0.000 0.417 148 D N 3.867 124.247 120.400 -0.032 0.000 2.427 148 D HA 0.318 4.959 4.640 0.001 0.000 0.226 148 D C -0.826 175.413 176.300 -0.102 0.000 1.076 148 D CA -0.425 53.544 54.000 -0.052 0.000 0.849 148 D CB 0.689 41.465 40.800 -0.039 0.000 1.052 148 D HN 0.483 nan 8.370 nan 0.000 0.515 149 I N 4.187 124.695 120.570 -0.104 0.000 2.342 149 I HA 0.231 4.402 4.170 0.001 0.000 0.291 149 I C 0.891 176.872 176.117 -0.226 0.000 1.010 149 I CA -0.558 60.651 61.300 -0.151 0.000 1.308 149 I CB 0.782 38.733 38.000 -0.083 0.000 1.400 149 I HN 0.094 nan 8.210 nan 0.000 0.488 150 K N 3.107 123.267 120.400 -0.400 0.000 2.380 150 K HA 0.403 4.724 4.320 0.001 0.000 0.243 150 K C 1.104 177.534 176.600 -0.283 0.000 1.071 150 K CA -0.439 55.581 56.287 -0.444 0.000 0.942 150 K CB 1.151 33.067 32.500 -0.973 0.000 1.324 150 K HN 0.583 nan 8.250 nan 0.000 0.517 151 S N -0.292 115.324 115.700 -0.140 0.000 2.355 151 S HA -0.165 4.305 4.470 0.001 0.000 0.222 151 S C 1.645 176.289 174.600 0.073 0.000 1.031 151 S CA 1.463 59.681 58.200 0.030 0.000 0.993 151 S CB -0.475 62.825 63.200 0.167 0.000 0.859 151 S HN 0.655 nan 8.310 nan 0.000 0.453 152 Y N 0.351 120.599 120.300 -0.087 0.000 2.588 152 Y HA 0.594 5.145 4.550 0.001 0.000 0.247 152 Y C -0.062 175.748 175.900 -0.150 0.000 1.157 152 Y CA -2.080 55.953 58.100 -0.112 0.000 1.215 152 Y CB -0.486 37.896 38.460 -0.130 0.000 1.245 152 Y HN 0.427 nan 8.280 nan 0.000 0.534 153 Y N -2.038 117.878 120.300 -0.639 0.000 2.592 153 Y HA 0.808 5.358 4.550 0.001 0.000 0.334 153 Y C -1.368 174.399 175.900 -0.222 0.000 1.136 153 Y CA -1.822 55.988 58.100 -0.484 0.000 1.042 153 Y CB 1.246 39.370 38.460 -0.560 0.000 1.325 153 Y HN -0.105 nan 8.280 nan 0.000 0.457 154 T N 2.855 117.395 114.554 -0.024 0.000 2.861 154 T HA 0.628 4.979 4.350 0.001 0.000 0.287 154 T C -1.368 173.395 174.700 0.106 0.000 1.003 154 T CA -0.734 61.342 62.100 -0.041 0.000 0.977 154 T CB 1.775 70.643 68.868 -0.001 0.000 0.996 154 T HN 0.604 nan 8.240 nan 0.000 0.448 155 V N 4.154 124.081 119.914 0.021 0.000 2.409 155 V HA 0.523 4.644 4.120 0.001 0.000 0.291 155 V C -0.069 175.962 176.094 -0.106 0.000 1.020 155 V CA -0.814 61.440 62.300 -0.078 0.000 0.848 155 V CB 1.402 33.197 31.823 -0.048 0.000 0.990 155 V HN 0.706 nan 8.190 nan 0.000 0.430 156 R N 3.379 123.798 120.500 -0.136 0.000 2.637 156 R HA 0.567 4.908 4.340 0.001 0.000 0.291 156 R C -0.692 175.548 176.300 -0.100 0.000 0.963 156 R CA -0.724 55.331 56.100 -0.075 0.000 0.901 156 R CB 2.414 32.690 30.300 -0.041 0.000 1.160 156 R HN 0.728 nan 8.270 nan 0.000 0.457 157 Q N 3.150 122.916 119.800 -0.058 0.000 2.314 157 Q HA 0.322 4.663 4.340 0.001 0.000 0.259 157 Q C -1.371 174.617 176.000 -0.019 0.000 0.951 157 Q CA -0.676 55.101 55.803 -0.043 0.000 0.909 157 Q CB 0.909 29.629 28.738 -0.029 0.000 1.236 157 Q HN 0.271 nan 8.270 nan 0.000 0.444 158 L N 2.900 124.118 121.223 -0.009 0.000 2.333 158 L HA 0.493 4.834 4.340 0.001 0.000 0.269 158 L C -0.619 176.246 176.870 -0.010 0.000 1.010 158 L CA -0.461 54.370 54.840 -0.015 0.000 0.818 158 L CB 1.871 43.914 42.059 -0.026 0.000 1.306 158 L HN 0.734 nan 8.230 nan 0.000 0.430 159 E N 2.030 122.214 120.200 -0.026 0.000 2.155 159 E HA 0.442 4.793 4.350 0.001 0.000 0.264 159 E C -1.628 174.960 176.600 -0.020 0.000 0.886 159 E CA -0.436 55.963 56.400 -0.001 0.000 0.752 159 E CB 1.317 31.018 29.700 0.002 0.000 1.133 159 E HN 0.565 nan 8.360 nan 0.000 0.414 160 L N 4.435 125.684 121.223 0.043 0.000 2.282 160 L HA 0.470 4.810 4.340 0.001 0.000 0.288 160 L C -0.759 176.200 176.870 0.148 0.000 1.033 160 L CA -0.423 54.455 54.840 0.062 0.000 0.807 160 L CB 1.244 43.413 42.059 0.183 0.000 1.209 160 L HN 0.704 nan 8.230 nan 0.000 0.423 161 E N 4.516 124.712 120.200 -0.006 0.000 2.199 161 E HA 0.142 4.492 4.350 0.001 0.000 0.265 161 E C -0.975 175.426 176.600 -0.331 0.000 0.882 161 E CA -0.772 55.574 56.400 -0.090 0.000 0.759 161 E CB 1.407 31.073 29.700 -0.055 0.000 1.148 161 E HN 0.500 nan 8.360 nan 0.000 0.412 162 N N 5.551 123.867 118.700 -0.640 0.000 2.448 162 N HA 0.008 4.749 4.740 0.001 0.000 0.250 162 N C 0.704 176.015 175.510 -0.332 0.000 1.136 162 N CA -0.112 52.479 53.050 -0.765 0.000 0.953 162 N CB 0.598 38.403 38.487 -1.137 0.000 1.251 162 N HN 0.559 nan 8.380 nan 0.000 0.502 163 L N 3.128 124.215 121.223 -0.226 0.000 2.189 163 L HA -0.135 4.206 4.340 0.001 0.000 0.214 163 L C 2.143 178.954 176.870 -0.098 0.000 1.097 163 L CA 1.469 56.233 54.840 -0.126 0.000 0.764 163 L CB -0.998 41.006 42.059 -0.091 0.000 0.900 163 L HN 0.516 nan 8.230 nan 0.000 0.436 164 T N -1.766 112.718 114.554 -0.116 0.000 2.777 164 T HA -0.129 4.222 4.350 0.001 0.000 0.266 164 T C 1.675 176.348 174.700 -0.044 0.000 1.040 164 T CA 1.812 63.871 62.100 -0.069 0.000 1.141 164 T CB -0.213 68.616 68.868 -0.065 0.000 0.868 164 T HN 0.576 nan 8.240 nan 0.000 0.444 165 T N -1.507 113.014 114.554 -0.054 0.000 3.001 165 T HA 0.207 4.558 4.350 0.001 0.000 0.251 165 T C 0.875 175.578 174.700 0.004 0.000 1.040 165 T CA 0.024 62.123 62.100 -0.000 0.000 0.985 165 T CB -0.007 68.893 68.868 0.053 0.000 1.011 165 T HN 0.374 nan 8.240 nan 0.000 0.509 166 Q N 0.291 120.070 119.800 -0.034 0.000 2.460 166 Q HA -0.177 4.163 4.340 0.001 0.000 0.248 166 Q C -0.080 175.940 176.000 0.033 0.000 0.847 166 Q CA 0.919 56.712 55.803 -0.016 0.000 1.214 166 Q CB -1.564 27.172 28.738 -0.002 0.000 1.523 166 Q HN 0.839 nan 8.270 nan 0.000 0.602 167 E N 0.491 120.740 120.200 0.081 0.000 2.373 167 E HA 0.266 4.617 4.350 0.001 0.000 0.263 167 E C -0.579 176.188 176.600 0.278 0.000 1.073 167 E CA 0.361 56.892 56.400 0.218 0.000 0.894 167 E CB 0.854 30.793 29.700 0.397 0.000 1.008 167 E HN 0.035 nan 8.360 nan 0.000 0.420 168 T N 3.597 118.315 114.554 0.274 0.000 2.876 168 T HA 0.543 4.893 4.350 0.001 0.000 0.289 168 T C -0.827 174.012 174.700 0.231 0.000 1.014 168 T CA -0.712 61.537 62.100 0.248 0.000 0.986 168 T CB 1.170 70.111 68.868 0.121 0.000 1.021 168 T HN 0.416 nan 8.240 nan 0.000 0.458 169 R N 1.147 121.790 120.500 0.238 0.000 2.651 169 R HA 0.411 4.752 4.340 0.001 0.000 0.278 169 R C -0.959 175.394 176.300 0.088 0.000 1.010 169 R CA -0.921 55.246 56.100 0.113 0.000 0.896 169 R CB 2.389 32.701 30.300 0.020 0.000 1.211 169 R HN 0.642 nan 8.270 nan 0.000 0.456 170 E N 3.720 123.944 120.200 0.040 0.000 2.229 170 E HA 0.208 4.559 4.350 0.001 0.000 0.283 170 E C -0.624 175.991 176.600 0.026 0.000 1.030 170 E CA -0.479 55.939 56.400 0.029 0.000 0.836 170 E CB 0.728 30.438 29.700 0.016 0.000 1.068 170 E HN 0.287 nan 8.360 nan 0.000 0.401 171 I N 5.292 125.894 120.570 0.055 0.000 2.378 171 I HA 0.228 4.398 4.170 0.001 0.000 0.291 171 I C -0.553 175.606 176.117 0.070 0.000 0.992 171 I CA -0.968 60.392 61.300 0.101 0.000 1.154 171 I CB 1.054 39.191 38.000 0.229 0.000 1.315 171 I HN 0.576 nan 8.210 nan 0.000 0.448 172 L N 6.335 127.585 121.223 0.045 0.000 2.276 172 L HA 0.330 4.671 4.340 0.001 0.000 0.286 172 L C 0.260 177.041 176.870 -0.148 0.000 1.061 172 L CA -0.072 54.700 54.840 -0.115 0.000 0.807 172 L CB 0.230 42.226 42.059 -0.104 0.000 1.177 172 L HN 0.430 nan 8.230 nan 0.000 0.429 173 H N 4.345 123.170 119.070 -0.408 0.000 2.551 173 H HA 0.343 4.900 4.556 0.001 0.000 0.321 173 H C -1.420 173.614 175.328 -0.491 0.000 1.028 173 H CA -0.548 55.322 56.048 -0.296 0.000 1.215 173 H CB 0.752 30.368 29.762 -0.245 0.000 1.414 173 H HN 0.367 nan 8.280 nan 0.000 0.480 174 F N 4.653 124.461 119.950 -0.236 0.000 2.332 174 F HA 0.139 4.666 4.527 0.001 0.000 0.368 174 F C 0.276 176.099 175.800 0.037 0.000 1.110 174 F CA -0.712 57.264 58.000 -0.042 0.000 1.087 174 F CB 0.598 39.511 39.000 -0.145 0.000 1.235 174 F HN 0.564 nan 8.300 nan 0.000 0.470 175 H N 3.917 123.048 119.070 0.101 0.000 2.661 175 H HA 0.214 4.771 4.556 0.001 0.000 0.290 175 H C -1.506 173.895 175.328 0.123 0.000 1.082 175 H CA -1.329 54.723 56.048 0.007 0.000 1.234 175 H CB 0.111 29.819 29.762 -0.090 0.000 1.387 175 H HN 0.514 nan 8.280 nan 0.000 0.476 176 Y N 4.223 124.547 120.300 0.039 0.000 2.404 176 Y HA 0.136 4.686 4.550 0.001 0.000 0.344 176 Y C 1.231 177.089 175.900 -0.070 0.000 0.995 176 Y CA 0.165 58.096 58.100 -0.282 0.000 1.201 176 Y CB 0.835 38.911 38.460 -0.640 0.000 1.151 176 Y HN 0.684 nan 8.280 nan 0.000 0.517 177 T N -1.318 113.229 114.554 -0.013 0.000 3.069 177 T HA 0.027 4.378 4.350 0.001 0.000 0.252 177 T C 0.793 175.601 174.700 0.180 0.000 1.053 177 T CA 0.562 62.661 62.100 -0.002 0.000 0.964 177 T CB -0.332 68.411 68.868 -0.209 0.000 1.005 177 T HN 0.622 nan 8.240 nan 0.000 0.532 178 T N -2.357 112.412 114.554 0.357 0.000 3.296 178 T HA 0.267 4.618 4.350 0.001 0.000 0.285 178 T C -0.625 174.329 174.700 0.423 0.000 1.014 178 T CA -0.787 61.510 62.100 0.329 0.000 0.920 178 T CB -0.349 68.660 68.868 0.236 0.000 1.143 178 T HN 0.369 nan 8.240 nan 0.000 0.522 179 W N 3.836 125.253 121.300 0.194 0.000 2.282 179 W HA 0.520 5.181 4.660 0.002 0.000 0.322 179 W C -3.150 173.332 176.519 -0.062 0.000 1.011 179 W CA -3.451 53.855 57.345 -0.065 0.000 1.392 179 W CB 1.128 30.361 29.460 -0.378 0.000 1.215 179 W HN 0.080 nan 8.180 nan 0.000 0.394 180 P HA -0.028 nan 4.420 nan 0.000 0.269 180 P C -0.013 177.350 177.300 0.106 0.000 1.209 180 P CA 0.489 63.694 63.100 0.176 0.000 0.776 180 P CB 0.732 32.514 31.700 0.137 0.000 0.876 181 D N 3.081 123.505 120.400 0.040 0.000 2.458 181 D HA -0.073 4.568 4.640 0.001 0.000 0.243 181 D C 0.003 176.350 176.300 0.078 0.000 1.146 181 D CA -0.103 53.858 54.000 -0.064 0.000 0.877 181 D CB -0.042 40.764 40.800 0.011 0.000 1.176 181 D HN 0.350 nan 8.370 nan 0.000 0.461 182 F N 0.024 119.931 119.950 -0.072 0.000 3.034 182 F HA -0.185 4.342 4.527 0.001 0.000 0.286 182 F C 1.174 176.965 175.800 -0.016 0.000 0.804 182 F CA 1.097 59.065 58.000 -0.053 0.000 1.161 182 F CB -1.481 37.491 39.000 -0.046 0.000 1.317 182 F HN 0.675 nan 8.300 nan 0.000 0.453 183 G N -0.784 108.101 108.800 0.141 0.000 3.075 183 G HA2 0.793 4.753 3.960 0.001 0.000 0.253 183 G HA3 0.793 4.753 3.960 0.001 0.000 0.253 183 G C -0.630 174.381 174.900 0.185 0.000 1.353 183 G CA -0.083 45.101 45.100 0.140 0.000 1.051 183 G HN 0.704 nan 8.290 nan 0.000 0.553 184 V N -3.350 116.511 119.914 -0.088 0.000 3.102 184 V HA 0.778 4.898 4.120 0.001 0.000 0.312 184 V C -2.844 172.633 176.094 -1.028 0.000 1.135 184 V CA -2.450 59.482 62.300 -0.614 0.000 1.022 184 V CB 1.635 33.113 31.823 -0.574 0.000 1.056 184 V HN 0.540 nan 8.190 nan 0.000 0.436 185 P HA 0.236 nan 4.420 nan 0.000 0.273 185 P C 0.763 177.750 177.300 -0.521 0.000 1.250 185 P CA -0.154 62.251 63.100 -1.158 0.000 0.793 185 P CB 0.523 31.504 31.700 -1.199 0.000 1.011 186 E N -0.167 119.883 120.200 -0.250 0.000 2.097 186 E HA -0.111 4.240 4.350 0.001 0.000 0.196 186 E C 0.582 177.138 176.600 -0.074 0.000 1.000 186 E CA 1.712 58.026 56.400 -0.143 0.000 0.804 186 E CB -0.172 29.435 29.700 -0.154 0.000 0.740 186 E HN 0.620 nan 8.360 nan 0.000 0.454 187 S N -2.449 113.238 115.700 -0.023 0.000 2.611 187 S HA 0.291 4.761 4.470 0.001 0.000 0.268 187 S C -2.675 172.014 174.600 0.149 0.000 1.156 187 S CA -1.201 57.038 58.200 0.064 0.000 0.817 187 S CB 2.034 65.207 63.200 -0.044 0.000 1.122 187 S HN -0.326 nan 8.310 nan 0.000 0.466 188 P HA 0.014 nan 4.420 nan 0.000 0.218 188 P C 1.638 178.810 177.300 -0.214 0.000 1.148 188 P CA 2.110 65.080 63.100 -0.217 0.000 0.822 188 P CB -0.197 31.252 31.700 -0.419 0.000 0.784 189 A N 0.312 122.997 122.820 -0.224 0.000 1.865 189 A HA -0.241 4.079 4.320 0.001 0.000 0.217 189 A C 2.413 179.904 177.584 -0.155 0.000 1.191 189 A CA 2.784 54.662 52.037 -0.265 0.000 0.623 189 A CB -1.724 17.235 19.000 -0.068 0.000 0.826 189 A HN 0.344 nan 8.150 nan 0.000 0.444 190 S N -1.256 114.388 115.700 -0.094 0.000 2.399 190 S HA -0.162 4.309 4.470 0.001 0.000 0.231 190 S C 1.817 176.533 174.600 0.194 0.000 1.022 190 S CA 1.458 59.612 58.200 -0.076 0.000 0.983 190 S CB -0.708 62.232 63.200 -0.435 0.000 0.803 190 S HN 0.589 nan 8.310 nan 0.000 0.480 191 F N 2.438 122.430 119.950 0.071 0.000 2.128 191 F HA 0.185 4.712 4.527 0.001 0.000 0.295 191 F C 1.906 177.777 175.800 0.119 0.000 1.100 191 F CA 1.041 59.142 58.000 0.168 0.000 1.260 191 F CB -0.406 38.655 39.000 0.102 0.000 1.009 191 F HN 0.121 nan 8.300 nan 0.000 0.476 192 L N 0.397 121.466 121.223 -0.258 0.000 2.083 192 L HA -0.223 4.117 4.340 0.001 0.000 0.209 192 L C 2.239 178.897 176.870 -0.353 0.000 1.083 192 L CA 1.593 56.093 54.840 -0.566 0.000 0.752 192 L CB -0.953 40.291 42.059 -1.358 0.000 0.899 192 L HN 0.273 nan 8.230 nan 0.000 0.433 193 N N 0.423 119.023 118.700 -0.166 0.000 2.104 193 N HA -0.276 4.464 4.740 0.001 0.000 0.190 193 N C 1.774 177.279 175.510 -0.008 0.000 1.024 193 N CA 1.501 54.577 53.050 0.043 0.000 0.853 193 N CB -0.244 38.347 38.487 0.174 0.000 1.008 193 N HN 0.244 nan 8.380 nan 0.000 0.424 194 F N 0.368 120.195 119.950 -0.204 0.000 2.113 194 F HA -0.032 4.496 4.527 0.001 0.000 0.297 194 F C 2.003 177.677 175.800 -0.210 0.000 1.103 194 F CA 0.857 58.652 58.000 -0.341 0.000 1.248 194 F CB -0.626 38.293 39.000 -0.135 0.000 0.999 194 F HN 0.160 nan 8.300 nan 0.000 0.475 195 L N -0.282 120.829 121.223 -0.187 0.000 2.042 195 L HA -0.201 4.140 4.340 0.001 0.000 0.210 195 L C 2.021 178.771 176.870 -0.200 0.000 1.076 195 L CA 1.929 56.619 54.840 -0.250 0.000 0.749 195 L CB -1.337 40.467 42.059 -0.426 0.000 0.893 195 L HN 0.117 nan 8.230 nan 0.000 0.432 196 F N -0.159 119.605 119.950 -0.310 0.000 2.365 196 F HA -0.114 4.414 4.527 0.001 0.000 0.300 196 F C 2.383 178.033 175.800 -0.249 0.000 1.090 196 F CA 0.874 58.729 58.000 -0.241 0.000 1.408 196 F CB -0.592 38.313 39.000 -0.159 0.000 1.060 196 F HN 0.062 nan 8.300 nan 0.000 0.534 197 K N 0.212 120.516 120.400 -0.160 0.000 2.057 197 K HA -0.072 4.249 4.320 0.001 0.000 0.206 197 K C 2.249 178.611 176.600 -0.396 0.000 1.050 197 K CA 1.025 57.195 56.287 -0.195 0.000 0.935 197 K CB -0.758 31.592 32.500 -0.250 0.000 0.715 197 K HN 0.125 nan 8.250 nan 0.000 0.439 198 V N 1.234 120.684 119.914 -0.775 0.000 2.295 198 V HA -0.234 3.887 4.120 0.001 0.000 0.246 198 V C 2.494 178.265 176.094 -0.540 0.000 1.049 198 V CA 1.653 63.280 62.300 -1.121 0.000 1.024 198 V CB -0.437 30.845 31.823 -0.903 0.000 0.648 198 V HN 0.298 nan 8.190 nan 0.000 0.447 199 R N -0.015 120.254 120.500 -0.386 0.000 2.080 199 R HA -0.175 4.166 4.340 0.001 0.000 0.236 199 R C 2.285 178.467 176.300 -0.196 0.000 1.137 199 R CA 1.809 57.731 56.100 -0.297 0.000 0.943 199 R CB -0.358 29.680 30.300 -0.438 0.000 0.846 199 R HN 0.602 nan 8.270 nan 0.000 0.431 200 E N 0.307 120.410 120.200 -0.161 0.000 2.333 200 E HA -0.126 4.225 4.350 0.001 0.000 0.198 200 E C 1.815 178.413 176.600 -0.004 0.000 1.007 200 E CA 1.238 57.603 56.400 -0.058 0.000 0.845 200 E CB 0.050 29.744 29.700 -0.009 0.000 0.766 200 E HN 0.362 nan 8.360 nan 0.000 0.507 201 S N -0.719 114.978 115.700 -0.005 0.000 2.489 201 S HA 0.045 4.516 4.470 0.001 0.000 0.228 201 S C 1.736 176.387 174.600 0.085 0.000 0.995 201 S CA 0.612 58.872 58.200 0.100 0.000 0.934 201 S CB 0.224 63.594 63.200 0.283 0.000 0.771 201 S HN 0.350 nan 8.310 nan 0.000 0.522 202 G N 0.525 109.348 108.800 0.038 0.000 2.176 202 G HA2 -0.298 3.662 3.960 0.001 0.000 0.253 202 G HA3 -0.298 3.662 3.960 0.001 0.000 0.253 202 G C 0.917 175.905 174.900 0.148 0.000 0.979 202 G CA 0.460 45.608 45.100 0.081 0.000 0.641 202 G HN 0.611 nan 8.290 nan 0.000 0.530 203 S N -0.241 115.502 115.700 0.072 0.000 2.469 203 S HA 0.085 4.556 4.470 0.001 0.000 0.238 203 S C 2.013 176.647 174.600 0.057 0.000 0.998 203 S CA 1.200 59.432 58.200 0.055 0.000 0.957 203 S CB -0.099 63.142 63.200 0.067 0.000 0.764 203 S HN 0.535 nan 8.310 nan 0.000 0.514 204 L N 0.951 122.181 121.223 0.012 0.000 2.607 204 L HA 0.210 4.550 4.340 0.001 0.000 0.228 204 L C 1.118 177.967 176.870 -0.035 0.000 1.123 204 L CA -0.249 54.569 54.840 -0.036 0.000 0.890 204 L CB -0.172 41.836 42.059 -0.084 0.000 1.103 204 L HN 0.146 nan 8.230 nan 0.000 0.468 205 S N 1.648 117.363 115.700 0.025 0.000 2.558 205 S HA 0.040 4.511 4.470 0.001 0.000 0.291 205 S C -0.982 173.570 174.600 -0.080 0.000 1.306 205 S CA -0.951 57.222 58.200 -0.045 0.000 1.056 205 S CB 0.647 63.791 63.200 -0.093 0.000 0.836 205 S HN 0.084 nan 8.310 nan 0.000 0.504 206 P HA -0.066 nan 4.420 nan 0.000 0.230 206 P C 0.685 177.912 177.300 -0.121 0.000 1.158 206 P CA 0.853 63.891 63.100 -0.104 0.000 0.769 206 P CB -0.161 31.483 31.700 -0.093 0.000 0.807 207 E N -1.431 118.650 120.200 -0.197 0.000 2.481 207 E HA -0.076 4.274 4.350 0.001 0.000 0.195 207 E C 0.586 177.033 176.600 -0.255 0.000 1.047 207 E CA 0.248 56.503 56.400 -0.242 0.000 0.867 207 E CB -0.357 29.157 29.700 -0.311 0.000 0.858 207 E HN 0.299 nan 8.360 nan 0.000 0.513 208 H N 0.099 119.131 119.070 -0.062 0.000 2.615 208 H HA 0.458 5.015 4.556 0.001 0.000 0.346 208 H C 0.578 175.858 175.328 -0.079 0.000 1.200 208 H CA -0.412 55.596 56.048 -0.067 0.000 1.264 208 H CB 1.128 30.858 29.762 -0.053 0.000 1.699 208 H HN 0.187 nan 8.280 nan 0.000 0.567 209 G N 0.715 109.554 108.800 0.065 0.000 2.651 209 G HA2 0.172 4.133 3.960 0.001 0.000 0.260 209 G HA3 0.172 4.133 3.960 0.001 0.000 0.260 209 G C -2.250 172.635 174.900 -0.025 0.000 1.216 209 G CA -0.918 44.172 45.100 -0.017 0.000 0.913 209 G HN 0.380 nan 8.290 nan 0.000 0.535 210 P HA 0.105 nan 4.420 nan 0.000 0.271 210 P C 0.257 177.533 177.300 -0.041 0.000 1.216 210 P CA -0.180 62.875 63.100 -0.075 0.000 0.776 210 P CB 1.328 32.978 31.700 -0.084 0.000 0.881 211 V N 4.491 124.393 119.914 -0.020 0.000 2.872 211 V HA 0.005 4.126 4.120 0.001 0.000 0.307 211 V C -0.056 176.075 176.094 0.061 0.000 1.072 211 V CA 0.061 62.385 62.300 0.039 0.000 1.148 211 V CB 0.879 32.756 31.823 0.091 0.000 0.954 211 V HN 0.238 nan 8.190 nan 0.000 0.490 212 V N 7.062 127.002 119.914 0.043 0.000 2.407 212 V HA 0.426 4.547 4.120 0.001 0.000 0.278 212 V C -0.097 176.049 176.094 0.086 0.000 1.037 212 V CA -0.260 62.054 62.300 0.024 0.000 0.900 212 V CB 1.505 33.273 31.823 -0.091 0.000 0.983 212 V HN 0.699 nan 8.190 nan 0.000 0.459 213 V N 5.530 125.493 119.914 0.081 0.000 2.540 213 V HA 0.681 4.802 4.120 0.001 0.000 0.302 213 V C -0.603 175.524 176.094 0.055 0.000 1.035 213 V CA -0.602 61.702 62.300 0.007 0.000 0.873 213 V CB 1.759 33.574 31.823 -0.014 0.000 0.992 213 V HN 1.186 nan 8.190 nan 0.000 0.428 214 H N 2.087 121.104 119.070 -0.088 0.000 3.037 214 H HA 0.829 5.386 4.556 0.002 0.000 0.355 214 H C -0.366 174.881 175.328 -0.135 0.000 1.263 214 H CA -0.292 55.702 56.048 -0.090 0.000 1.129 214 H CB 1.390 31.123 29.762 -0.049 0.000 1.861 214 H HN 0.767 nan 8.280 nan 0.000 0.546 215 C N -0.020 119.235 119.300 -0.074 0.000 4.334 215 C HA 0.635 5.095 4.460 0.001 0.000 0.217 215 C C 1.888 176.930 174.990 0.086 0.000 3.698 215 C CA 0.218 59.143 59.018 -0.155 0.000 1.802 215 C CB 0.894 28.446 27.740 -0.313 0.000 4.505 215 C HN 0.831 nan 8.230 nan 0.000 0.490 216 S N 0.203 115.913 115.700 0.018 0.000 2.371 216 S HA 0.201 4.672 4.470 0.001 0.000 0.219 216 S C 1.815 176.555 174.600 0.234 0.000 1.040 216 S CA 1.394 59.681 58.200 0.145 0.000 0.958 216 S CB -0.616 62.686 63.200 0.169 0.000 0.860 216 S HN 1.035 nan 8.310 nan 0.000 0.487 217 A N -0.416 122.476 122.820 0.120 0.000 2.169 217 A HA 0.531 4.851 4.320 0.001 0.000 0.210 217 A C 1.521 179.123 177.584 0.030 0.000 1.168 217 A CA 0.859 52.974 52.037 0.131 0.000 0.813 217 A CB -0.668 18.233 19.000 -0.166 0.000 0.861 217 A HN 1.345 nan 8.150 nan 0.000 0.481 218 G N -0.146 108.636 108.800 -0.030 0.000 2.182 218 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 218 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 218 G C 0.590 175.448 174.900 -0.071 0.000 1.042 218 G CA 0.861 45.938 45.100 -0.038 0.000 0.775 218 G HN 1.381 nan 8.290 nan 0.000 0.501 219 I N -5.316 115.183 120.570 -0.119 0.000 4.881 219 I HA 0.421 4.592 4.170 0.001 0.000 0.319 219 I C 1.880 177.922 176.117 -0.126 0.000 1.205 219 I CA 0.798 62.039 61.300 -0.097 0.000 1.368 219 I CB -0.437 37.520 38.000 -0.071 0.000 1.484 219 I HN 0.084 nan 8.210 nan 0.000 0.486 220 G N 1.878 110.545 108.800 -0.223 0.000 2.605 220 G HA2 -0.041 3.920 3.960 0.001 0.000 0.215 220 G HA3 -0.041 3.920 3.960 0.001 0.000 0.215 220 G C 1.603 176.323 174.900 -0.300 0.000 1.279 220 G CA 0.761 45.708 45.100 -0.255 0.000 0.831 220 G HN 0.207 nan 8.290 nan 0.000 0.560 221 R N 0.236 120.422 120.500 -0.523 0.000 2.081 221 R HA -0.025 4.316 4.340 0.001 0.000 0.235 221 R C 3.066 179.013 176.300 -0.589 0.000 1.131 221 R CA 1.476 57.041 56.100 -0.892 0.000 0.960 221 R CB -0.400 29.056 30.300 -1.406 0.000 0.856 221 R HN 0.307 nan 8.270 nan 0.000 0.436 222 S N -0.066 115.406 115.700 -0.380 0.000 2.368 222 S HA -0.117 4.353 4.470 0.001 0.000 0.225 222 S C 2.014 176.590 174.600 -0.041 0.000 1.030 222 S CA 1.346 59.437 58.200 -0.182 0.000 0.999 222 S CB -0.445 62.670 63.200 -0.142 0.000 0.844 222 S HN 0.629 nan 8.310 nan 0.000 0.459 223 G N 1.271 110.032 108.800 -0.064 0.000 2.418 223 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 223 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 223 G C 1.459 176.382 174.900 0.039 0.000 1.158 223 G CA 1.498 46.594 45.100 -0.007 0.000 0.771 223 G HN 0.490 nan 8.290 nan 0.000 0.545 224 T N 0.719 115.307 114.554 0.058 0.000 2.708 224 T HA -0.138 4.212 4.350 0.001 0.000 0.266 224 T C 1.918 176.749 174.700 0.219 0.000 1.037 224 T CA 1.198 63.382 62.100 0.141 0.000 1.146 224 T CB -0.316 68.701 68.868 0.248 0.000 0.865 224 T HN 0.266 nan 8.240 nan 0.000 0.435 225 F N 1.415 121.480 119.950 0.191 0.000 2.069 225 F HA -0.201 4.326 4.527 0.001 0.000 0.298 225 F C 2.478 178.369 175.800 0.152 0.000 1.113 225 F CA 1.139 59.359 58.000 0.367 0.000 1.214 225 F CB -0.656 38.515 39.000 0.284 0.000 0.978 225 F HN 0.162 nan 8.300 nan 0.000 0.474 226 C N 0.158 119.486 119.300 0.047 0.000 2.429 226 C HA -0.120 4.340 4.460 0.001 0.000 0.277 226 C C 2.624 177.457 174.990 -0.262 0.000 1.262 226 C CA 0.763 59.545 59.018 -0.393 0.000 1.733 226 C CB -1.480 25.880 27.740 -0.633 0.000 2.010 226 C HN 0.662 nan 8.230 nan 0.000 0.483 227 L N 2.166 123.334 121.223 -0.093 0.000 2.012 227 L HA -0.077 4.263 4.340 0.001 0.000 0.210 227 L C 2.619 179.472 176.870 -0.028 0.000 1.073 227 L CA 2.458 57.279 54.840 -0.030 0.000 0.748 227 L CB -1.031 41.042 42.059 0.022 0.000 0.891 227 L HN 0.269 nan 8.230 nan 0.000 0.431 228 A N -0.779 122.029 122.820 -0.021 0.000 1.883 228 A HA -0.315 4.006 4.320 0.001 0.000 0.217 228 A C 2.110 179.693 177.584 -0.001 0.000 1.186 228 A CA 2.104 54.144 52.037 0.004 0.000 0.624 228 A CB -1.167 17.889 19.000 0.092 0.000 0.822 228 A HN 0.613 nan 8.150 nan 0.000 0.444 229 D N -1.283 119.071 120.400 -0.078 0.000 2.097 229 D HA -0.112 4.529 4.640 0.001 0.000 0.195 229 D C 1.985 178.307 176.300 0.036 0.000 0.989 229 D CA 2.013 55.968 54.000 -0.075 0.000 0.827 229 D CB -0.204 40.506 40.800 -0.151 0.000 0.966 229 D HN 0.353 nan 8.370 nan 0.000 0.456 230 T N -0.869 113.733 114.554 0.080 0.000 2.746 230 T HA -0.177 4.173 4.350 0.001 0.000 0.267 230 T C 2.219 176.955 174.700 0.061 0.000 1.039 230 T CA 1.257 63.431 62.100 0.122 0.000 1.142 230 T CB -0.703 68.251 68.868 0.143 0.000 0.866 230 T HN 0.300 nan 8.240 nan 0.000 0.444 231 C N 0.950 120.269 119.300 0.031 0.000 2.413 231 C HA 0.012 4.473 4.460 0.001 0.000 0.276 231 C C 2.714 177.719 174.990 0.026 0.000 1.248 231 C CA 0.474 59.501 59.018 0.015 0.000 1.742 231 C CB -1.401 26.326 27.740 -0.021 0.000 2.017 231 C HN 0.522 nan 8.230 nan 0.000 0.481 232 L N -0.048 121.197 121.223 0.037 0.000 2.093 232 L HA -0.152 4.189 4.340 0.001 0.000 0.208 232 L C 2.585 179.488 176.870 0.054 0.000 1.085 232 L CA 1.134 56.012 54.840 0.063 0.000 0.755 232 L CB -0.627 41.484 42.059 0.088 0.000 0.904 232 L HN 0.416 nan 8.230 nan 0.000 0.435 233 L N -0.648 120.596 121.223 0.035 0.000 2.027 233 L HA -0.226 4.115 4.340 0.001 0.000 0.206 233 L C 2.575 179.461 176.870 0.027 0.000 1.074 233 L CA 1.034 55.888 54.840 0.023 0.000 0.745 233 L CB -0.072 41.997 42.059 0.017 0.000 0.898 233 L HN 0.232 nan 8.230 nan 0.000 0.433 234 L N -0.499 120.743 121.223 0.032 0.000 1.971 234 L HA -0.333 4.007 4.340 0.001 0.000 0.215 234 L C 2.583 179.470 176.870 0.027 0.000 1.072 234 L CA 2.212 57.069 54.840 0.029 0.000 0.758 234 L CB -1.243 40.835 42.059 0.033 0.000 0.889 234 L HN 0.441 nan 8.230 nan 0.000 0.433 235 M N -0.650 118.969 119.600 0.032 0.000 2.106 235 M HA -0.275 4.206 4.480 0.001 0.000 0.259 235 M C 1.884 178.205 176.300 0.035 0.000 1.068 235 M CA 2.126 57.447 55.300 0.034 0.000 1.100 235 M CB -0.210 32.416 32.600 0.043 0.000 1.351 235 M HN 0.178 nan 8.290 nan 0.000 0.404 236 D N 0.219 120.644 120.400 0.041 0.000 2.117 236 D HA -0.186 4.455 4.640 0.001 0.000 0.198 236 D C 1.907 178.219 176.300 0.019 0.000 0.982 236 D CA 1.352 55.375 54.000 0.038 0.000 0.828 236 D CB -0.146 40.683 40.800 0.049 0.000 0.967 236 D HN 0.392 nan 8.370 nan 0.000 0.464 237 K N -0.115 120.294 120.400 0.015 0.000 2.147 237 K HA -0.074 4.246 4.320 0.001 0.000 0.205 237 K C 1.854 178.458 176.600 0.007 0.000 1.049 237 K CA 0.959 57.250 56.287 0.007 0.000 0.936 237 K CB 0.139 32.643 32.500 0.006 0.000 0.722 237 K HN 0.022 nan 8.250 nan 0.000 0.446 238 R N -0.200 120.307 120.500 0.011 0.000 2.334 238 R HA 0.114 4.454 4.340 0.001 0.000 0.212 238 R C -0.208 176.097 176.300 0.008 0.000 0.897 238 R CA -0.134 55.972 56.100 0.010 0.000 1.056 238 R CB 0.573 30.881 30.300 0.013 0.000 1.046 238 R HN -0.041 nan 8.270 nan 0.000 0.513 239 K N 1.935 122.341 120.400 0.010 0.000 3.156 239 K HA -0.191 4.130 4.320 0.001 0.000 0.266 239 K C -0.965 175.641 176.600 0.009 0.000 0.966 239 K CA 0.968 57.259 56.287 0.007 0.000 0.719 239 K CB -1.391 31.108 32.500 -0.003 0.000 1.333 239 K HN 0.300 nan 8.250 nan 0.000 0.468 240 D N -1.009 119.400 120.400 0.015 0.000 2.328 240 D HA 0.293 4.934 4.640 0.001 0.000 0.243 240 D C -2.070 174.242 176.300 0.021 0.000 1.324 240 D CA -1.901 52.108 54.000 0.016 0.000 0.966 240 D CB 1.373 42.181 40.800 0.014 0.000 1.324 240 D HN -0.188 nan 8.370 nan 0.000 0.549 241 P HA -0.064 nan 4.420 nan 0.000 0.219 241 P C 1.010 178.325 177.300 0.024 0.000 1.146 241 P CA 0.776 63.892 63.100 0.026 0.000 0.808 241 P CB 0.413 32.131 31.700 0.030 0.000 0.779 242 S N -1.092 114.622 115.700 0.024 0.000 2.561 242 S HA -0.043 4.428 4.470 0.001 0.000 0.225 242 S C 1.773 176.388 174.600 0.025 0.000 0.977 242 S CA 0.988 59.204 58.200 0.027 0.000 0.926 242 S CB -0.700 62.515 63.200 0.026 0.000 0.769 242 S HN 0.294 nan 8.310 nan 0.000 0.533 243 S N 0.454 116.167 115.700 0.022 0.000 2.527 243 S HA 0.134 4.605 4.470 0.001 0.000 0.222 243 S C 0.584 175.198 174.600 0.022 0.000 0.985 243 S CA -0.261 57.952 58.200 0.022 0.000 0.921 243 S CB -0.199 63.014 63.200 0.020 0.000 0.772 243 S HN 0.251 nan 8.310 nan 0.000 0.529 244 V N 2.342 122.266 119.914 0.018 0.000 2.407 244 V HA 0.440 4.561 4.120 0.001 0.000 0.278 244 V C -1.114 174.984 176.094 0.007 0.000 1.037 244 V CA -0.719 61.588 62.300 0.012 0.000 0.900 244 V CB 1.360 33.184 31.823 0.003 0.000 0.983 244 V HN 0.309 nan 8.190 nan 0.000 0.459 245 D N 5.858 126.267 120.400 0.015 0.000 2.473 245 D HA 0.300 4.941 4.640 0.001 0.000 0.226 245 D C 1.177 177.482 176.300 0.008 0.000 1.089 245 D CA -0.239 53.775 54.000 0.022 0.000 0.883 245 D CB 1.102 41.927 40.800 0.042 0.000 1.029 245 D HN 0.582 nan 8.370 nan 0.000 0.517 246 I N 2.743 123.281 120.570 -0.055 0.000 2.151 246 I HA -0.334 3.837 4.170 0.001 0.000 0.243 246 I C 2.238 178.372 176.117 0.028 0.000 1.080 246 I CA 1.107 62.347 61.300 -0.099 0.000 1.339 246 I CB -0.047 37.705 38.000 -0.415 0.000 1.039 246 I HN 0.299 nan 8.210 nan 0.000 0.409 247 K N 0.791 121.252 120.400 0.101 0.000 2.057 247 K HA -0.234 4.087 4.320 0.001 0.000 0.207 247 K C 2.193 178.861 176.600 0.112 0.000 1.049 247 K CA 1.446 57.825 56.287 0.153 0.000 0.931 247 K CB -0.205 32.399 32.500 0.173 0.000 0.714 247 K HN 0.215 nan 8.250 nan 0.000 0.440 248 K N 1.205 121.658 120.400 0.088 0.000 2.057 248 K HA -0.136 4.184 4.320 0.001 0.000 0.207 248 K C 2.069 178.723 176.600 0.091 0.000 1.049 248 K CA 1.156 57.491 56.287 0.081 0.000 0.931 248 K CB -0.107 32.432 32.500 0.066 0.000 0.714 248 K HN 0.049 nan 8.250 nan 0.000 0.440 249 V N 1.002 120.966 119.914 0.082 0.000 2.427 249 V HA -0.174 3.947 4.120 0.001 0.000 0.248 249 V C 2.004 178.169 176.094 0.118 0.000 1.051 249 V CA 1.585 63.941 62.300 0.094 0.000 1.048 249 V CB -0.297 31.567 31.823 0.068 0.000 0.666 249 V HN 0.420 nan 8.190 nan 0.000 0.456 250 L N -0.152 121.140 121.223 0.115 0.000 2.046 250 L HA -0.087 4.254 4.340 0.001 0.000 0.208 250 L C 2.279 179.239 176.870 0.150 0.000 1.077 250 L CA 2.057 56.979 54.840 0.136 0.000 0.747 250 L CB -0.825 41.327 42.059 0.154 0.000 0.896 250 L HN 0.253 nan 8.230 nan 0.000 0.432 251 L N -0.443 120.861 121.223 0.134 0.000 2.046 251 L HA -0.192 4.149 4.340 0.001 0.000 0.208 251 L C 2.613 179.572 176.870 0.148 0.000 1.077 251 L CA 1.794 56.709 54.840 0.125 0.000 0.747 251 L CB -1.392 40.724 42.059 0.096 0.000 0.896 251 L HN 0.425 nan 8.230 nan 0.000 0.432 252 E N 0.076 120.374 120.200 0.163 0.000 2.077 252 E HA -0.222 4.129 4.350 0.001 0.000 0.193 252 E C 2.310 179.115 176.600 0.341 0.000 0.989 252 E CA 1.443 57.975 56.400 0.220 0.000 0.800 252 E CB -0.132 29.699 29.700 0.219 0.000 0.746 252 E HN 0.347 nan 8.360 nan 0.000 0.452 253 M N -0.335 119.456 119.600 0.319 0.000 2.117 253 M HA -0.105 4.375 4.480 0.001 0.000 0.262 253 M C 2.203 178.745 176.300 0.404 0.000 1.065 253 M CA 1.418 56.949 55.300 0.386 0.000 1.114 253 M CB -0.178 32.555 32.600 0.221 0.000 1.361 253 M HN 0.000 nan 8.290 nan 0.000 0.408 254 R N 0.298 120.969 120.500 0.284 0.000 2.328 254 R HA -0.075 4.266 4.340 0.001 0.000 0.207 254 R C 1.671 178.188 176.300 0.361 0.000 1.056 254 R CA 0.689 56.959 56.100 0.282 0.000 1.016 254 R CB -0.125 30.296 30.300 0.201 0.000 0.872 254 R HN 0.434 nan 8.270 nan 0.000 0.471 255 K N -0.634 119.919 120.400 0.254 0.000 2.296 255 K HA -0.041 4.280 4.320 0.001 0.000 0.200 255 K C 0.955 177.628 176.600 0.121 0.000 1.048 255 K CA 0.960 57.330 56.287 0.138 0.000 0.966 255 K CB 0.201 32.560 32.500 -0.233 0.000 0.754 255 K HN 0.126 nan 8.250 nan 0.000 0.466 256 F N 0.019 120.257 119.950 0.481 0.000 2.678 256 F HA 0.225 4.752 4.527 0.001 0.000 0.291 256 F C 0.741 176.704 175.800 0.272 0.000 1.123 256 F CA -0.237 57.982 58.000 0.365 0.000 1.395 256 F CB 0.583 39.705 39.000 0.204 0.000 1.121 256 F HN -0.225 nan 8.300 nan 0.000 0.592 257 R N 0.998 121.704 120.500 0.343 0.000 2.561 257 R HA 0.401 4.741 4.340 0.001 0.000 0.266 257 R C -0.814 175.441 176.300 -0.075 0.000 1.091 257 R CA -0.727 55.323 56.100 -0.084 0.000 0.927 257 R CB 1.485 31.777 30.300 -0.013 0.000 1.240 257 R HN 0.107 nan 8.270 nan 0.000 0.449 258 M N 1.815 121.185 119.600 -0.384 0.000 2.240 258 M HA 0.374 4.855 4.480 0.001 0.000 0.333 258 M C 0.964 177.254 176.300 -0.015 0.000 1.110 258 M CA 1.118 56.358 55.300 -0.102 0.000 1.173 258 M CB 0.672 33.175 32.600 -0.161 0.000 1.458 258 M HN 0.783 nan 8.290 nan 0.000 0.458 259 G N 2.151 110.982 108.800 0.051 0.000 2.296 259 G HA2 -0.226 3.734 3.960 0.001 0.000 0.282 259 G HA3 -0.226 3.734 3.960 0.001 0.000 0.282 259 G C -0.061 174.885 174.900 0.076 0.000 1.014 259 G CA 0.204 45.343 45.100 0.065 0.000 0.812 259 G HN 0.772 nan 8.290 nan 0.000 0.508 260 L N 0.128 121.402 121.223 0.085 0.000 2.534 260 L HA 0.316 4.657 4.340 0.001 0.000 0.271 260 L C 1.359 178.308 176.870 0.131 0.000 1.178 260 L CA 0.091 54.979 54.840 0.080 0.000 0.907 260 L CB 0.132 42.247 42.059 0.094 0.000 1.164 260 L HN 0.352 nan 8.230 nan 0.000 0.482 261 I N 3.197 123.822 120.570 0.091 0.000 7.690 261 I HA -0.232 3.939 4.170 0.001 0.000 0.126 261 I C 0.754 176.989 176.117 0.197 0.000 1.844 261 I CA 0.064 61.434 61.300 0.117 0.000 2.037 261 I CB -0.210 37.900 38.000 0.183 0.000 3.696 261 I HN 0.822 nan 8.210 nan 0.000 0.169 262 Q N 2.659 122.508 119.800 0.082 0.000 2.398 262 Q HA 0.078 4.419 4.340 0.001 0.000 0.204 262 Q C 0.972 177.045 176.000 0.122 0.000 0.932 262 Q CA 1.502 57.411 55.803 0.176 0.000 0.916 262 Q CB 0.675 29.466 28.738 0.088 0.000 1.024 262 Q HN 0.860 nan 8.270 nan 0.000 0.504 263 T N -5.298 109.119 114.554 -0.228 0.000 2.896 263 T HA 0.643 4.994 4.350 0.001 0.000 0.297 263 T C 0.741 174.904 174.700 -0.894 0.000 1.108 263 T CA -0.212 61.629 62.100 -0.431 0.000 1.004 263 T CB 1.705 70.511 68.868 -0.104 0.000 1.159 263 T HN -0.091 nan 8.240 nan 0.000 0.499 264 A N 0.633 123.006 122.820 -0.745 0.000 1.972 264 A HA -0.006 4.315 4.320 0.001 0.000 0.219 264 A C 1.855 179.277 177.584 -0.271 0.000 1.169 264 A CA 2.037 53.814 52.037 -0.434 0.000 0.635 264 A CB -1.135 17.861 19.000 -0.007 0.000 0.810 264 A HN 0.947 nan 8.150 nan 0.000 0.446 265 D N -0.848 119.410 120.400 -0.237 0.000 2.183 265 D HA -0.095 4.546 4.640 0.001 0.000 0.203 265 D C 2.152 178.355 176.300 -0.162 0.000 0.969 265 D CA 1.086 54.955 54.000 -0.220 0.000 0.842 265 D CB -0.107 40.611 40.800 -0.137 0.000 0.957 265 D HN 0.575 nan 8.370 nan 0.000 0.484 266 Q N -0.535 119.186 119.800 -0.132 0.000 2.119 266 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 266 Q C 2.056 178.061 176.000 0.007 0.000 0.972 266 Q CA 0.618 56.402 55.803 -0.031 0.000 0.847 266 Q CB -0.041 28.686 28.738 -0.019 0.000 0.903 266 Q HN 0.295 nan 8.270 nan 0.000 0.433 267 L N 1.101 122.291 121.223 -0.055 0.000 2.017 267 L HA -0.185 4.155 4.340 0.001 0.000 0.208 267 L C 2.398 179.288 176.870 0.034 0.000 1.073 267 L CA 1.833 56.732 54.840 0.098 0.000 0.745 267 L CB -0.445 41.744 42.059 0.215 0.000 0.894 267 L HN 0.029 nan 8.230 nan 0.000 0.432 268 R N -1.468 118.791 120.500 -0.402 0.000 2.105 268 R HA -0.254 4.087 4.340 0.001 0.000 0.239 268 R C 2.344 178.502 176.300 -0.237 0.000 1.135 268 R CA 1.990 57.549 56.100 -0.902 0.000 0.967 268 R CB -0.614 28.830 30.300 -1.426 0.000 0.861 268 R HN 0.455 nan 8.270 nan 0.000 0.442 269 F N 0.954 120.751 119.950 -0.256 0.000 2.234 269 F HA -0.106 4.422 4.527 0.001 0.000 0.299 269 F C 2.117 177.801 175.800 -0.193 0.000 1.087 269 F CA 1.537 59.402 58.000 -0.224 0.000 1.340 269 F CB -0.081 38.747 39.000 -0.287 0.000 1.031 269 F HN -0.018 nan 8.300 nan 0.000 0.500 270 S N -0.481 115.227 115.700 0.013 0.000 2.368 270 S HA -0.212 4.258 4.470 0.001 0.000 0.225 270 S C 1.730 176.288 174.600 -0.071 0.000 1.030 270 S CA 1.392 59.567 58.200 -0.041 0.000 0.999 270 S CB -0.673 62.570 63.200 0.071 0.000 0.844 270 S HN 0.454 nan 8.310 nan 0.000 0.459 271 Y N 1.237 121.497 120.300 -0.068 0.000 2.097 271 Y HA -0.111 4.440 4.550 0.001 0.000 0.282 271 Y C 2.237 178.001 175.900 -0.227 0.000 1.152 271 Y CA 0.768 58.874 58.100 0.009 0.000 1.136 271 Y CB -0.733 37.947 38.460 0.368 0.000 0.975 271 Y HN 0.129 nan 8.280 nan 0.000 0.498 272 L N -0.274 120.813 121.223 -0.226 0.000 1.990 272 L HA -0.280 4.060 4.340 0.001 0.000 0.213 272 L C 2.531 179.110 176.870 -0.485 0.000 1.072 272 L CA 2.139 56.684 54.840 -0.491 0.000 0.755 272 L CB -1.495 40.187 42.059 -0.627 0.000 0.889 272 L HN 0.232 nan 8.230 nan 0.000 0.432 273 A N -1.434 121.010 122.820 -0.627 0.000 1.883 273 A HA -0.176 4.145 4.320 0.001 0.000 0.217 273 A C 2.336 179.790 177.584 -0.217 0.000 1.186 273 A CA 2.127 53.886 52.037 -0.463 0.000 0.624 273 A CB -1.019 17.685 19.000 -0.493 0.000 0.822 273 A HN 0.260 nan 8.150 nan 0.000 0.444 274 V N 0.290 120.103 119.914 -0.169 0.000 2.295 274 V HA -0.271 3.849 4.120 0.001 0.000 0.246 274 V C 2.442 178.502 176.094 -0.056 0.000 1.049 274 V CA 2.002 64.254 62.300 -0.080 0.000 1.024 274 V CB -0.749 31.013 31.823 -0.101 0.000 0.648 274 V HN 0.571 nan 8.190 nan 0.000 0.447 275 I N 0.192 120.703 120.570 -0.098 0.000 2.151 275 I HA -0.285 3.885 4.170 0.001 0.000 0.243 275 I C 2.658 178.755 176.117 -0.033 0.000 1.080 275 I CA 2.098 63.355 61.300 -0.072 0.000 1.339 275 I CB -0.376 37.540 38.000 -0.140 0.000 1.039 275 I HN 0.379 nan 8.210 nan 0.000 0.409 276 E N 1.440 121.596 120.200 -0.074 0.000 2.072 276 E HA -0.141 4.209 4.350 0.001 0.000 0.191 276 E C 2.148 178.855 176.600 0.178 0.000 0.985 276 E CA 1.620 58.030 56.400 0.018 0.000 0.801 276 E CB -0.565 29.077 29.700 -0.096 0.000 0.750 276 E HN 0.383 nan 8.360 nan 0.000 0.452 277 G N 0.252 109.101 108.800 0.083 0.000 2.432 277 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 277 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 277 G C 1.686 176.806 174.900 0.366 0.000 1.135 277 G CA 0.959 46.215 45.100 0.260 0.000 0.767 277 G HN 0.448 nan 8.290 nan 0.000 0.550 278 A N 0.910 123.856 122.820 0.210 0.000 1.978 278 A HA -0.078 4.243 4.320 0.001 0.000 0.220 278 A C 2.279 179.972 177.584 0.181 0.000 1.170 278 A CA 2.018 54.158 52.037 0.171 0.000 0.636 278 A CB -0.354 18.700 19.000 0.090 0.000 0.810 278 A HN 0.424 nan 8.150 nan 0.000 0.448 279 K N -1.591 118.931 120.400 0.203 0.000 2.032 279 K HA -0.166 4.154 4.320 0.001 0.000 0.209 279 K C 1.779 178.461 176.600 0.137 0.000 1.048 279 K CA 1.726 58.099 56.287 0.143 0.000 0.927 279 K CB -0.366 32.219 32.500 0.141 0.000 0.712 279 K HN 0.553 nan 8.250 nan 0.000 0.441 280 F N 1.881 121.899 119.950 0.112 0.000 2.113 280 F HA -0.187 4.341 4.527 0.001 0.000 0.297 280 F C 1.888 177.764 175.800 0.127 0.000 1.103 280 F CA 1.116 59.164 58.000 0.080 0.000 1.248 280 F CB -0.071 39.045 39.000 0.193 0.000 0.999 280 F HN -0.134 nan 8.300 nan 0.000 0.475 281 I N 0.541 121.280 120.570 0.282 0.000 2.194 281 I HA -0.299 3.872 4.170 0.001 0.000 0.246 281 I C 1.800 177.889 176.117 -0.046 0.000 1.093 281 I CA 1.407 62.782 61.300 0.124 0.000 1.355 281 I CB -1.283 36.829 38.000 0.187 0.000 1.046 281 I HN 0.269 nan 8.210 nan 0.000 0.413 282 M N 0.002 119.585 119.600 -0.028 0.000 2.608 282 M HA 0.241 4.722 4.480 0.001 0.000 0.224 282 M C 1.357 177.597 176.300 -0.100 0.000 1.204 282 M CA 0.365 55.635 55.300 -0.051 0.000 0.984 282 M CB -0.848 31.745 32.600 -0.011 0.000 1.691 282 M HN 0.450 nan 8.290 nan 0.000 0.469 283 G N 0.470 109.154 108.800 -0.194 0.000 2.179 283 G HA2 -0.189 3.771 3.960 0.001 0.000 0.220 283 G HA3 -0.189 3.771 3.960 0.001 0.000 0.220 283 G C 0.036 174.824 174.900 -0.187 0.000 0.990 283 G CA -0.034 44.946 45.100 -0.200 0.000 0.646 283 G HN 0.454 nan 8.290 nan 0.000 0.517 284 D N 1.267 121.564 120.400 -0.172 0.000 2.563 284 D HA 0.560 5.201 4.640 0.001 0.000 0.222 284 D C 1.622 177.834 176.300 -0.147 0.000 1.145 284 D CA 0.346 54.270 54.000 -0.126 0.000 1.001 284 D CB 0.189 40.942 40.800 -0.079 0.000 1.049 284 D HN 0.086 nan 8.370 nan 0.000 0.515 285 S N 0.633 116.239 115.700 -0.156 0.000 2.400 285 S HA -0.201 4.270 4.470 0.001 0.000 0.232 285 S C 2.109 176.686 174.600 -0.039 0.000 1.025 285 S CA 1.300 59.461 58.200 -0.064 0.000 0.993 285 S CB -0.063 63.107 63.200 -0.050 0.000 0.808 285 S HN 0.666 nan 8.310 nan 0.000 0.478 286 S N 2.248 117.890 115.700 -0.096 0.000 2.400 286 S HA -0.138 4.333 4.470 0.001 0.000 0.232 286 S C 2.071 176.520 174.600 -0.250 0.000 1.025 286 S CA 1.299 59.422 58.200 -0.129 0.000 0.993 286 S CB -1.088 62.052 63.200 -0.100 0.000 0.808 286 S HN 0.514 nan 8.310 nan 0.000 0.478 287 V N 0.427 120.128 119.914 -0.355 0.000 2.469 287 V HA -0.251 3.869 4.120 0.001 0.000 0.251 287 V C 2.721 178.067 176.094 -1.246 0.000 1.064 287 V CA 2.204 64.086 62.300 -0.696 0.000 1.066 287 V CB -1.682 29.717 31.823 -0.706 0.000 0.667 287 V HN 0.641 nan 8.190 nan 0.000 0.461 288 Q N 0.407 119.614 119.800 -0.989 0.000 2.096 288 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 288 Q C 2.068 177.833 176.000 -0.390 0.000 0.982 288 Q CA 2.319 57.609 55.803 -0.854 0.000 0.850 288 Q CB -0.273 28.204 28.738 -0.435 0.000 0.901 288 Q HN 0.724 nan 8.270 nan 0.000 0.422 289 D N 0.026 120.271 120.400 -0.259 0.000 2.117 289 D HA -0.168 4.472 4.640 0.001 0.000 0.197 289 D C 1.955 178.197 176.300 -0.097 0.000 0.987 289 D CA 1.254 55.185 54.000 -0.116 0.000 0.829 289 D CB -0.080 40.672 40.800 -0.080 0.000 0.961 289 D HN 0.454 nan 8.370 nan 0.000 0.460 290 Q N -0.267 119.424 119.800 -0.182 0.000 2.050 290 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 290 Q C 2.300 178.322 176.000 0.037 0.000 0.980 290 Q CA 1.116 56.862 55.803 -0.095 0.000 0.840 290 Q CB -0.122 28.529 28.738 -0.146 0.000 0.898 290 Q HN 0.391 nan 8.270 nan 0.000 0.424 291 W N 1.367 122.616 121.300 -0.086 0.000 2.338 291 W HA -0.149 4.512 4.660 0.001 0.000 0.304 291 W C 2.098 178.580 176.519 -0.061 0.000 1.212 291 W CA 0.854 58.138 57.345 -0.102 0.000 1.264 291 W CB -0.959 28.399 29.460 -0.169 0.000 1.142 291 W HN 0.214 nan 8.180 nan 0.000 0.512 292 K N 0.457 120.973 120.400 0.194 0.000 2.063 292 K HA -0.208 4.113 4.320 0.001 0.000 0.208 292 K C 1.868 178.543 176.600 0.126 0.000 1.048 292 K CA 1.764 58.146 56.287 0.158 0.000 0.928 292 K CB -0.077 32.492 32.500 0.116 0.000 0.713 292 K HN -0.076 nan 8.250 nan 0.000 0.442 293 E N 0.628 120.882 120.200 0.089 0.000 2.028 293 E HA -0.174 4.177 4.350 0.001 0.000 0.191 293 E C 2.043 178.667 176.600 0.040 0.000 0.988 293 E CA 0.969 57.423 56.400 0.089 0.000 0.799 293 E CB -0.254 29.487 29.700 0.069 0.000 0.755 293 E HN 0.219 nan 8.360 nan 0.000 0.447 294 L N 1.526 122.730 121.223 -0.032 0.000 2.265 294 L HA -0.133 4.208 4.340 0.001 0.000 0.215 294 L C 2.452 178.989 176.870 -0.556 0.000 1.117 294 L CA 1.524 56.227 54.840 -0.227 0.000 0.782 294 L CB -0.998 41.019 42.059 -0.071 0.000 0.914 294 L HN 0.102 nan 8.230 nan 0.000 0.441 295 S N -1.740 113.798 115.700 -0.270 0.000 2.461 295 S HA -0.126 4.345 4.470 0.001 0.000 0.228 295 S C 0.743 175.244 174.600 -0.166 0.000 1.005 295 S CA 0.352 58.403 58.200 -0.248 0.000 0.942 295 S CB -0.722 62.523 63.200 0.076 0.000 0.776 295 S HN 0.651 nan 8.310 nan 0.000 0.514 296 H N 1.491 120.618 119.070 0.095 0.000 2.770 296 H HA -0.145 4.411 4.556 0.001 0.000 0.309 296 H C 0.928 176.360 175.328 0.172 0.000 1.206 296 H CA 0.626 56.731 56.048 0.095 0.000 1.147 296 H CB -2.035 27.750 29.762 0.039 0.000 1.422 296 H HN 0.863 nan 8.280 nan 0.000 0.420 297 E N -0.015 120.395 120.200 0.351 0.000 2.409 297 E HA -0.075 4.276 4.350 0.001 0.000 0.198 297 E C 0.386 177.065 176.600 0.131 0.000 1.024 297 E CA 0.850 57.445 56.400 0.325 0.000 0.861 297 E CB 0.367 30.281 29.700 0.356 0.000 0.788 297 E HN 0.472 nan 8.360 nan 0.000 0.521 298 D N 0.000 120.478 120.400 0.131 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.041 54.000 0.068 0.000 0.868 298 D CB 0.000 40.840 40.800 0.068 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683