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 3ihr_1_A DATA FIRST_RESID 7 DATA SEQUENCE EWCLXESDPG VFTELIKGFG CRGAQVEEIW SLEPENFEKL KPVHGLIFLF DATA SEQUENCE KWQPGEEPAG SVVQDSRLDT IFFAKQVINN ACATQAIVSV LLNCTHQDVH DATA SEQUENCE LGETLSEFKE FSQSFDAAXK GLALSNSDVI RQVHNSFAXX XXXXXXXXXX DATA SEQUENCE XXXXXAFHFV SYVPVNGRLY ELDGLREGPI DLGACNQDDW ISAVRPVIEK DATA SEQUENCE RIQKYSEGEI RFNLXAIVSD RKXIYEQKIA ELQRQLAEEP XDXXXXXXXL DATA SEQUENCE SAIQSEVAKN QXLIEEEVQK LKRYKIENIR RKHNYLPFIX ELLKTLAEHQ DATA SEQUENCE QLIPL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.591 176.600 -0.014 0.000 1.382 7 E CA 0.000 56.431 56.400 0.052 0.000 0.976 7 E CB 0.000 29.794 29.700 0.156 0.000 0.812 8 W N 2.292 123.590 121.300 -0.003 0.000 2.291 8 W HA 0.504 5.164 4.660 -0.000 0.000 0.312 8 W C -0.193 176.384 176.519 0.096 0.000 1.061 8 W CA -0.720 56.617 57.345 -0.014 0.000 1.296 8 W CB 0.873 30.233 29.460 -0.167 0.000 1.223 8 W HN 0.139 nan 8.180 nan 0.000 0.421 9 C N 3.471 122.972 119.300 0.334 0.000 2.649 9 C HA 0.293 4.753 4.460 -0.000 0.000 0.377 9 C C 1.567 176.742 174.990 0.308 0.000 1.321 9 C CA -0.822 58.346 59.018 0.249 0.000 2.368 9 C CB -0.174 27.650 27.740 0.140 0.000 2.597 9 C HN 0.561 nan 8.230 nan 0.000 0.678 13 S N 3.289 118.841 115.700 -0.247 0.000 2.494 13 S HA 0.280 4.750 4.470 -0.000 0.000 0.312 13 S C -0.535 173.686 174.600 -0.631 0.000 1.121 13 S CA -0.171 57.759 58.200 -0.450 0.000 1.068 13 S CB 0.272 63.342 63.200 -0.217 0.000 1.141 13 S HN 0.454 nan 8.310 nan 0.000 0.527 14 D N 2.341 122.141 120.400 -0.999 0.000 2.964 14 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 14 D C -2.244 173.641 176.300 -0.693 0.000 1.223 14 D CA -2.006 51.624 54.000 -0.618 0.000 0.889 14 D CB 1.743 42.303 40.800 -0.401 0.000 1.609 14 D HN 0.002 nan 8.370 nan 0.000 0.523 15 P HA -0.004 nan 4.420 nan 0.000 0.219 15 P C 1.170 178.222 177.300 -0.413 0.000 1.146 15 P CA 0.990 63.980 63.100 -0.184 0.000 0.808 15 P CB 0.314 32.011 31.700 -0.004 0.000 0.779 16 G N -0.474 107.856 108.800 -0.782 0.000 2.404 16 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.213 16 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.213 16 G C 1.581 176.002 174.900 -0.798 0.000 1.189 16 G CA 0.515 44.557 45.100 -1.763 0.000 0.796 16 G HN 0.105 nan 8.290 nan 0.000 0.532 17 V N 1.084 120.700 119.914 -0.496 0.000 2.252 17 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 17 V C 2.588 178.564 176.094 -0.196 0.000 1.056 17 V CA 1.764 63.898 62.300 -0.277 0.000 1.022 17 V CB -0.780 30.857 31.823 -0.309 0.000 0.641 17 V HN 0.235 nan 8.190 nan 0.000 0.445 18 F N 0.997 120.794 119.950 -0.254 0.000 2.069 18 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 18 F C 2.748 178.403 175.800 -0.242 0.000 1.113 18 F CA 1.858 59.722 58.000 -0.226 0.000 1.214 18 F CB -1.905 37.014 39.000 -0.135 0.000 0.978 18 F HN 0.114 nan 8.300 nan 0.000 0.474 19 T N -0.378 114.159 114.554 -0.029 0.000 2.759 19 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 19 T C 1.827 176.477 174.700 -0.082 0.000 1.042 19 T CA 1.473 63.550 62.100 -0.037 0.000 1.140 19 T CB -0.104 68.763 68.868 -0.003 0.000 0.864 19 T HN 0.168 nan 8.240 nan 0.000 0.455 20 E N 0.574 120.682 120.200 -0.153 0.000 2.122 20 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 20 E C 2.192 178.506 176.600 -0.477 0.000 0.977 20 E CA 0.275 56.603 56.400 -0.119 0.000 0.820 20 E CB -0.462 29.294 29.700 0.093 0.000 0.770 20 E HN 0.320 nan 8.360 nan 0.000 0.462 21 L N 1.477 122.212 121.223 -0.814 0.000 2.013 21 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 21 L C 2.131 178.445 176.870 -0.926 0.000 1.073 21 L CA 1.549 55.621 54.840 -1.279 0.000 0.753 21 L CB -0.608 40.961 42.059 -0.817 0.000 0.890 21 L HN 0.034 nan 8.230 nan 0.000 0.432 22 I N -0.505 119.807 120.570 -0.429 0.000 2.127 22 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 22 I C 2.512 178.561 176.117 -0.114 0.000 1.075 22 I CA 1.763 62.977 61.300 -0.144 0.000 1.334 22 I CB -0.450 37.533 38.000 -0.028 0.000 1.040 22 I HN 0.274 nan 8.210 nan 0.000 0.405 23 K N 0.729 121.058 120.400 -0.119 0.000 2.152 23 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 23 K C 2.153 178.716 176.600 -0.062 0.000 1.048 23 K CA 1.376 57.638 56.287 -0.042 0.000 0.933 23 K CB -0.514 31.985 32.500 -0.002 0.000 0.721 23 K HN 0.491 nan 8.250 nan 0.000 0.447 24 G N 0.910 109.582 108.800 -0.213 0.000 2.491 24 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 24 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 24 G C 1.318 176.157 174.900 -0.102 0.000 1.180 24 G CA 0.838 45.835 45.100 -0.171 0.000 0.774 24 G HN 0.230 nan 8.290 nan 0.000 0.562 25 F N 0.767 120.681 119.950 -0.060 0.000 2.202 25 F HA 0.086 4.613 4.527 -0.000 0.000 0.301 25 F C 2.359 178.147 175.800 -0.020 0.000 1.082 25 F CA 0.914 58.888 58.000 -0.044 0.000 1.313 25 F CB 0.199 39.154 39.000 -0.074 0.000 1.024 25 F HN 0.406 nan 8.300 nan 0.000 0.495 26 G N -1.337 107.558 108.800 0.158 0.000 2.200 26 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.145 26 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.145 26 G C -0.449 174.505 174.900 0.090 0.000 1.021 26 G CA -0.340 44.819 45.100 0.100 0.000 0.720 26 G HN 0.318 nan 8.290 nan 0.000 0.494 27 C N 2.542 121.903 119.300 0.102 0.000 2.373 27 C HA 0.788 5.248 4.460 -0.000 0.000 0.354 27 C C 0.996 176.032 174.990 0.076 0.000 1.249 27 C CA -0.572 58.496 59.018 0.084 0.000 1.784 27 C CB -0.709 27.079 27.740 0.081 0.000 2.408 27 C HN 0.437 nan 8.230 nan 0.000 0.542 28 R N 3.609 124.170 120.500 0.101 0.000 2.540 28 R HA 0.598 4.938 4.340 -0.000 0.000 0.287 28 R C 1.023 177.399 176.300 0.128 0.000 0.980 28 R CA 0.270 56.436 56.100 0.109 0.000 0.966 28 R CB 1.359 31.726 30.300 0.112 0.000 1.106 28 R HN 1.094 nan 8.270 nan 0.000 0.480 29 G N -0.073 108.789 108.800 0.104 0.000 2.179 29 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 29 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 29 G C -0.264 174.672 174.900 0.060 0.000 0.990 29 G CA -0.080 45.075 45.100 0.092 0.000 0.646 29 G HN 0.848 nan 8.290 nan 0.000 0.517 30 A N -0.192 122.661 122.820 0.055 0.000 2.454 30 A HA 0.929 5.249 4.320 -0.000 0.000 0.302 30 A C -0.356 177.273 177.584 0.075 0.000 1.079 30 A CA 0.346 52.426 52.037 0.071 0.000 0.731 30 A CB 1.498 20.527 19.000 0.047 0.000 1.299 30 A HN 1.389 nan 8.150 nan 0.000 0.413 31 Q N 0.192 120.046 119.800 0.090 0.000 2.456 31 Q HA 0.723 5.063 4.340 -0.000 0.000 0.284 31 Q C -1.740 174.318 176.000 0.097 0.000 1.061 31 Q CA -0.986 54.872 55.803 0.092 0.000 0.799 31 Q CB 1.860 30.662 28.738 0.107 0.000 1.445 31 Q HN 0.456 nan 8.270 nan 0.000 0.411 32 V N 1.613 121.589 119.914 0.104 0.000 2.439 32 V HA 0.450 4.569 4.120 -0.000 0.000 0.282 32 V C -0.372 175.790 176.094 0.113 0.000 1.039 32 V CA -0.518 61.853 62.300 0.118 0.000 0.913 32 V CB 1.190 33.118 31.823 0.175 0.000 0.983 32 V HN 0.701 nan 8.190 nan 0.000 0.460 33 E N 2.450 122.702 120.200 0.086 0.000 2.248 33 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 33 E C -0.625 175.986 176.600 0.019 0.000 0.877 33 E CA -0.705 55.730 56.400 0.060 0.000 0.759 33 E CB 2.656 32.371 29.700 0.025 0.000 1.182 33 E HN 0.776 nan 8.360 nan 0.000 0.418 34 E N 2.178 122.384 120.200 0.010 0.000 2.373 34 E HA 0.185 4.535 4.350 -0.000 0.000 0.267 34 E C -0.500 175.974 176.600 -0.210 0.000 1.032 34 E CA -0.351 55.991 56.400 -0.097 0.000 0.889 34 E CB 0.569 30.271 29.700 0.004 0.000 0.984 34 E HN 0.202 nan 8.360 nan 0.000 0.425 35 I N 4.999 125.318 120.570 -0.418 0.000 2.382 35 I HA 0.125 4.295 4.170 -0.000 0.000 0.286 35 I C -0.538 175.266 176.117 -0.521 0.000 1.002 35 I CA -0.365 60.736 61.300 -0.331 0.000 1.135 35 I CB 0.737 38.659 38.000 -0.131 0.000 1.288 35 I HN 0.791 nan 8.210 nan 0.000 0.448 36 W N 3.835 125.170 121.300 0.057 0.000 2.653 36 W HA 0.359 5.019 4.660 -0.000 0.000 0.391 36 W C 0.708 177.282 176.519 0.091 0.000 0.962 36 W CA -0.210 57.186 57.345 0.085 0.000 1.900 36 W CB 0.866 30.354 29.460 0.045 0.000 1.176 36 W HN 0.464 nan 8.180 nan 0.000 0.582 37 S N 0.500 116.331 115.700 0.218 0.000 2.535 37 S HA 0.405 4.875 4.470 -0.000 0.000 0.272 37 S C -0.242 174.507 174.600 0.249 0.000 1.149 37 S CA -0.542 57.776 58.200 0.197 0.000 0.888 37 S CB 0.797 64.085 63.200 0.146 0.000 1.110 37 S HN 0.111 nan 8.310 nan 0.000 0.463 38 L N 2.578 123.942 121.223 0.236 0.000 2.640 38 L HA 0.349 4.689 4.340 -0.000 0.000 0.230 38 L C 0.587 177.571 176.870 0.191 0.000 1.123 38 L CA -0.005 54.994 54.840 0.264 0.000 0.900 38 L CB 0.062 42.156 42.059 0.058 0.000 1.146 38 L HN 0.637 nan 8.230 nan 0.000 0.484 39 E N 1.467 121.776 120.200 0.182 0.000 2.414 39 E HA -0.038 4.312 4.350 -0.000 0.000 0.263 39 E C -1.578 175.132 176.600 0.183 0.000 1.000 39 E CA -1.368 55.108 56.400 0.126 0.000 0.914 39 E CB 0.694 30.450 29.700 0.093 0.000 0.948 39 E HN -0.012 nan 8.360 nan 0.000 0.444 40 P HA -0.155 nan 4.420 nan 0.000 0.220 40 P C 0.593 177.956 177.300 0.105 0.000 1.148 40 P CA 1.130 64.282 63.100 0.087 0.000 0.803 40 P CB 0.315 32.025 31.700 0.016 0.000 0.782 41 E N -0.569 119.676 120.200 0.076 0.000 2.077 41 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 41 E C 1.940 178.566 176.600 0.044 0.000 0.989 41 E CA 1.085 57.516 56.400 0.052 0.000 0.800 41 E CB -1.138 28.585 29.700 0.038 0.000 0.746 41 E HN 0.178 nan 8.360 nan 0.000 0.452 42 N N -0.396 118.334 118.700 0.049 0.000 2.205 42 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 42 N C 0.995 176.412 175.510 -0.154 0.000 1.015 42 N CA 1.020 54.041 53.050 -0.047 0.000 0.862 42 N CB -0.120 38.330 38.487 -0.060 0.000 0.986 42 N HN 0.107 nan 8.380 nan 0.000 0.429 43 F N 0.596 120.511 119.950 -0.058 0.000 2.664 43 F HA 0.220 4.747 4.527 -0.000 0.000 0.296 43 F C 2.073 177.820 175.800 -0.089 0.000 1.125 43 F CA 0.142 58.082 58.000 -0.099 0.000 1.444 43 F CB 0.110 39.015 39.000 -0.158 0.000 1.114 43 F HN 0.057 nan 8.300 nan 0.000 0.576 44 E N 0.770 121.020 120.200 0.083 0.000 2.038 44 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 44 E C 1.888 178.495 176.600 0.011 0.000 1.000 44 E CA 1.549 57.972 56.400 0.038 0.000 0.803 44 E CB -0.184 29.536 29.700 0.032 0.000 0.750 44 E HN 0.387 nan 8.360 nan 0.000 0.448 45 K N 0.310 120.708 120.400 -0.004 0.000 2.281 45 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 45 K C 1.911 178.488 176.600 -0.038 0.000 1.046 45 K CA 0.871 57.155 56.287 -0.005 0.000 0.938 45 K CB 0.002 32.497 32.500 -0.008 0.000 0.737 45 K HN 0.162 nan 8.250 nan 0.000 0.458 46 L N 0.306 121.480 121.223 -0.082 0.000 2.556 46 L HA 0.059 4.399 4.340 -0.000 0.000 0.226 46 L C 0.191 177.007 176.870 -0.090 0.000 1.089 46 L CA -0.180 54.589 54.840 -0.117 0.000 0.864 46 L CB 0.239 42.149 42.059 -0.249 0.000 1.067 46 L HN -0.016 nan 8.230 nan 0.000 0.477 47 K N 2.206 122.576 120.400 -0.051 0.000 2.485 47 K HA 0.102 4.422 4.320 -0.000 0.000 0.277 47 K C -2.185 174.358 176.600 -0.095 0.000 0.990 47 K CA -1.216 55.032 56.287 -0.064 0.000 0.994 47 K CB -0.281 32.207 32.500 -0.020 0.000 0.906 47 K HN -0.046 nan 8.250 nan 0.000 0.488 48 P HA 0.172 nan 4.420 nan 0.000 0.286 48 P C -0.537 176.507 177.300 -0.427 0.000 1.269 48 P CA -0.511 62.448 63.100 -0.235 0.000 0.787 48 P CB 0.882 32.376 31.700 -0.343 0.000 0.920 49 V N 4.503 124.275 119.914 -0.236 0.000 2.481 49 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 49 V C 1.364 177.485 176.094 0.045 0.000 1.042 49 V CA -0.260 61.950 62.300 -0.151 0.000 0.928 49 V CB 0.776 32.565 31.823 -0.058 0.000 0.986 49 V HN 0.631 nan 8.190 nan 0.000 0.462 50 H N 2.448 121.704 119.070 0.310 0.000 2.750 50 H HA 0.438 4.994 4.556 -0.000 0.000 0.263 50 H C 0.835 176.332 175.328 0.283 0.000 0.964 50 H CA 0.904 57.099 56.048 0.245 0.000 1.205 50 H CB 1.505 31.318 29.762 0.084 0.000 1.454 50 H HN 0.806 nan 8.280 nan 0.000 0.503 51 G N 0.123 109.246 108.800 0.537 0.000 2.377 51 G HA2 0.389 4.349 3.960 -0.000 0.000 0.297 51 G HA3 0.389 4.349 3.960 -0.000 0.000 0.297 51 G C -1.653 173.552 174.900 0.510 0.000 1.547 51 G CA -0.840 44.558 45.100 0.497 0.000 0.833 51 G HN 0.031 nan 8.290 nan 0.000 0.583 52 L N 0.082 121.633 121.223 0.545 0.000 2.313 52 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 52 L C -0.269 176.819 176.870 0.362 0.000 1.010 52 L CA -1.140 53.957 54.840 0.428 0.000 0.814 52 L CB 2.200 44.540 42.059 0.467 0.000 1.304 52 L HN 0.399 nan 8.230 nan 0.000 0.441 53 I N 1.182 121.938 120.570 0.310 0.000 2.500 53 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 53 I C -1.403 174.919 176.117 0.341 0.000 1.063 53 I CA -0.306 61.149 61.300 0.258 0.000 1.062 53 I CB 2.368 40.455 38.000 0.146 0.000 1.223 53 I HN 0.304 nan 8.210 nan 0.000 0.435 54 F N 8.243 128.302 119.950 0.180 0.000 2.404 54 F HA 0.644 5.171 4.527 -0.000 0.000 0.354 54 F C -0.503 175.345 175.800 0.080 0.000 1.122 54 F CA -0.703 57.414 58.000 0.195 0.000 1.080 54 F CB 0.904 40.104 39.000 0.334 0.000 1.131 54 F HN 0.226 nan 8.300 nan 0.000 0.471 55 L N 4.435 125.394 121.223 -0.440 0.000 2.271 55 L HA 0.967 5.307 4.340 -0.000 0.000 0.265 55 L C -1.348 175.236 176.870 -0.478 0.000 1.013 55 L CA -1.012 53.403 54.840 -0.708 0.000 0.820 55 L CB 2.300 43.676 42.059 -1.138 0.000 1.352 55 L HN 0.675 nan 8.230 nan 0.000 0.443 56 F N -2.623 117.132 119.950 -0.324 0.000 3.394 56 F HA 0.456 4.983 4.527 -0.000 0.000 0.329 56 F C -1.826 174.039 175.800 0.107 0.000 1.063 56 F CA -1.469 56.471 58.000 -0.101 0.000 0.832 56 F CB 0.877 39.587 39.000 -0.483 0.000 1.530 56 F HN 0.368 nan 8.300 nan 0.000 0.459 57 K N 2.249 122.826 120.400 0.295 0.000 2.264 57 K HA 0.128 4.448 4.320 -0.000 0.000 0.277 57 K C -0.941 175.905 176.600 0.410 0.000 1.067 57 K CA -0.469 55.868 56.287 0.084 0.000 0.900 57 K CB 1.223 33.681 32.500 -0.070 0.000 1.124 57 K HN 0.643 nan 8.250 nan 0.000 0.469 58 W N 4.596 125.948 121.300 0.086 0.000 2.190 58 W HA 0.055 4.715 4.660 -0.000 0.000 0.330 58 W C -0.735 175.897 176.519 0.188 0.000 1.299 58 W CA 0.233 57.724 57.345 0.243 0.000 1.215 58 W CB 0.798 30.293 29.460 0.058 0.000 1.147 58 W HN 0.584 nan 8.180 nan 0.000 0.563 59 Q N 4.491 123.758 119.800 -0.889 0.000 2.435 59 Q HA 0.265 4.605 4.340 -0.000 0.000 0.282 59 Q C -2.352 172.847 176.000 -1.336 0.000 1.020 59 Q CA -1.858 53.407 55.803 -0.897 0.000 0.820 59 Q CB 2.551 31.082 28.738 -0.345 0.000 1.436 59 Q HN 0.241 nan 8.270 nan 0.000 0.395 60 P HA 0.191 nan 4.420 nan 0.000 0.266 60 P C -0.600 176.516 177.300 -0.307 0.000 1.193 60 P CA 0.557 63.405 63.100 -0.419 0.000 0.770 60 P CB 0.313 31.907 31.700 -0.177 0.000 0.836 61 G N 1.551 110.305 108.800 -0.076 0.000 3.160 61 G HA2 0.022 3.982 3.960 -0.000 0.000 0.573 61 G HA3 0.022 3.982 3.960 -0.000 0.000 0.573 61 G C -0.440 174.599 174.900 0.232 0.000 1.286 61 G CA -0.652 44.464 45.100 0.027 0.000 1.151 61 G HN 0.480 nan 8.290 nan 0.000 0.555 62 E N 1.068 121.397 120.200 0.215 0.000 2.876 62 E HA 0.132 4.482 4.350 -0.000 0.000 0.208 62 E C 1.039 177.744 176.600 0.175 0.000 0.981 62 E CA -0.231 56.330 56.400 0.268 0.000 1.174 62 E CB 1.082 30.924 29.700 0.237 0.000 1.047 62 E HN 0.646 nan 8.360 nan 0.000 0.477 63 E N 1.045 121.327 120.200 0.137 0.000 2.318 63 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 63 E C -1.373 175.282 176.600 0.092 0.000 0.998 63 E CA -0.137 56.320 56.400 0.095 0.000 0.859 63 E CB -0.404 29.335 29.700 0.064 0.000 0.812 63 E HN 0.208 nan 8.360 nan 0.000 0.492 64 P HA -0.053 nan 4.420 nan 0.000 0.272 64 P C -0.330 177.027 177.300 0.095 0.000 1.239 64 P CA 0.416 63.580 63.100 0.106 0.000 0.807 64 P CB 0.510 32.298 31.700 0.147 0.000 0.951 65 A N -0.857 122.016 122.820 0.088 0.000 2.699 65 A HA 0.580 4.900 4.320 -0.000 0.000 0.242 65 A C 0.380 178.003 177.584 0.065 0.000 1.142 65 A CA 0.660 52.748 52.037 0.085 0.000 1.008 65 A CB -0.009 19.066 19.000 0.124 0.000 1.232 65 A HN 0.809 nan 8.150 nan 0.000 0.574 66 G N -0.375 108.459 108.800 0.056 0.000 2.323 66 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 66 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 66 G C -0.660 174.262 174.900 0.036 0.000 1.278 66 G CA 0.253 45.378 45.100 0.041 0.000 0.860 66 G HN 1.203 nan 8.290 nan 0.000 0.504 67 S N 0.187 115.905 115.700 0.029 0.000 2.410 67 S HA 0.612 5.082 4.470 -0.000 0.000 0.304 67 S C 0.518 175.129 174.600 0.018 0.000 1.095 67 S CA -0.540 57.672 58.200 0.020 0.000 1.089 67 S CB 1.077 64.285 63.200 0.014 0.000 0.968 67 S HN 1.134 nan 8.310 nan 0.000 0.480 68 V N 3.361 123.275 119.914 0.000 0.000 3.388 68 V HA 0.018 4.138 4.120 -0.000 0.000 0.301 68 V C 0.568 176.641 176.094 -0.036 0.000 1.160 68 V CA -0.101 62.179 62.300 -0.034 0.000 1.277 68 V CB 0.483 32.269 31.823 -0.061 0.000 1.018 68 V HN 0.786 nan 8.190 nan 0.000 0.504 69 V N 3.134 123.003 119.914 -0.074 0.000 2.398 69 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 69 V C 0.183 176.221 176.094 -0.092 0.000 1.026 69 V CA -0.136 62.127 62.300 -0.062 0.000 0.868 69 V CB 1.380 33.167 31.823 -0.060 0.000 0.982 69 V HN 0.970 nan 8.190 nan 0.000 0.443 70 Q N 1.399 121.162 119.800 -0.061 0.000 2.057 70 Q HA 0.193 4.533 4.340 -0.000 0.000 0.216 70 Q C 0.188 176.161 176.000 -0.045 0.000 0.788 70 Q CA -0.244 55.522 55.803 -0.062 0.000 1.053 70 Q CB 0.576 29.285 28.738 -0.048 0.000 1.210 70 Q HN 0.873 nan 8.270 nan 0.000 0.455 71 D N -0.215 120.164 120.400 -0.035 0.000 2.312 71 D HA -0.047 4.593 4.640 -0.000 0.000 0.244 71 D C 0.709 176.987 176.300 -0.036 0.000 1.328 71 D CA 0.501 54.486 54.000 -0.024 0.000 0.965 71 D CB 0.821 41.618 40.800 -0.005 0.000 1.140 71 D HN 0.111 nan 8.370 nan 0.000 0.523 72 S N -0.440 115.243 115.700 -0.029 0.000 2.618 72 S HA 0.164 4.634 4.470 -0.000 0.000 0.242 72 S C 1.053 175.629 174.600 -0.040 0.000 0.972 72 S CA -0.374 57.805 58.200 -0.035 0.000 1.004 72 S CB -0.184 63.001 63.200 -0.026 0.000 0.778 72 S HN 0.416 nan 8.310 nan 0.000 0.459 73 R N 0.386 120.857 120.500 -0.048 0.000 2.200 73 R HA 0.284 4.624 4.340 -0.000 0.000 0.208 73 R C 1.645 177.883 176.300 -0.102 0.000 1.033 73 R CA 0.529 56.590 56.100 -0.064 0.000 1.000 73 R CB -0.571 29.694 30.300 -0.057 0.000 0.906 73 R HN 0.386 nan 8.270 nan 0.000 0.462 74 L N 1.523 122.682 121.223 -0.107 0.000 2.197 74 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 74 L C 1.438 178.252 176.870 -0.093 0.000 1.095 74 L CA 1.264 56.033 54.840 -0.119 0.000 0.764 74 L CB -0.569 41.425 42.059 -0.109 0.000 0.897 74 L HN 0.252 nan 8.230 nan 0.000 0.436 75 D N -1.033 119.324 120.400 -0.072 0.000 2.224 75 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 75 D C 1.940 178.207 176.300 -0.055 0.000 0.965 75 D CA 1.571 55.535 54.000 -0.059 0.000 0.852 75 D CB 0.123 40.895 40.800 -0.046 0.000 0.947 75 D HN 0.418 nan 8.370 nan 0.000 0.494 76 T N 1.520 116.036 114.554 -0.062 0.000 2.818 76 T HA 0.044 4.394 4.350 -0.000 0.000 0.246 76 T C 1.268 175.936 174.700 -0.052 0.000 1.036 76 T CA -0.178 61.891 62.100 -0.051 0.000 1.160 76 T CB 0.310 69.148 68.868 -0.050 0.000 0.869 76 T HN -0.032 nan 8.240 nan 0.000 0.419 77 I N 2.642 123.146 120.570 -0.110 0.000 2.845 77 I HA 0.026 4.196 4.170 -0.000 0.000 0.296 77 I C -0.027 176.093 176.117 0.004 0.000 1.216 77 I CA -0.047 61.187 61.300 -0.111 0.000 1.438 77 I CB -0.435 37.400 38.000 -0.275 0.000 1.342 77 I HN 0.244 nan 8.210 nan 0.000 0.577 78 F N 8.019 127.933 119.950 -0.060 0.000 2.421 78 F HA 0.413 4.940 4.527 -0.000 0.000 0.358 78 F C -0.767 175.062 175.800 0.049 0.000 1.115 78 F CA -0.435 57.553 58.000 -0.020 0.000 1.160 78 F CB 0.561 39.537 39.000 -0.040 0.000 1.123 78 F HN 0.305 nan 8.300 nan 0.000 0.508 79 F N 5.902 125.554 119.950 -0.497 0.000 2.561 79 F HA 0.743 5.270 4.527 -0.000 0.000 0.313 79 F C -1.513 173.991 175.800 -0.493 0.000 1.126 79 F CA -0.629 57.179 58.000 -0.321 0.000 0.918 79 F CB 1.381 40.270 39.000 -0.184 0.000 1.199 79 F HN 0.573 nan 8.300 nan 0.000 0.444 80 A N 6.503 128.790 122.820 -0.890 0.000 2.343 80 A HA 0.548 4.868 4.320 -0.000 0.000 0.308 80 A C -0.918 176.285 177.584 -0.635 0.000 1.092 80 A CA -0.873 50.826 52.037 -0.563 0.000 0.751 80 A CB 0.994 19.818 19.000 -0.293 0.000 1.203 80 A HN 0.754 nan 8.150 nan 0.000 0.452 81 K N 1.082 121.315 120.400 -0.277 0.000 2.276 81 K HA 0.140 4.460 4.320 -0.000 0.000 0.259 81 K C -0.175 176.327 176.600 -0.163 0.000 1.001 81 K CA -0.154 56.049 56.287 -0.140 0.000 0.927 81 K CB 0.439 32.958 32.500 0.030 0.000 0.969 81 K HN 0.706 nan 8.250 nan 0.000 0.490 82 Q N 1.614 121.339 119.800 -0.125 0.000 2.294 82 Q HA 0.105 4.445 4.340 -0.000 0.000 0.257 82 Q C 0.003 175.938 176.000 -0.109 0.000 0.955 82 Q CA 0.119 55.844 55.803 -0.131 0.000 0.936 82 Q CB 1.265 29.945 28.738 -0.096 0.000 1.188 82 Q HN 0.450 nan 8.270 nan 0.000 0.420 83 V N 3.893 123.724 119.914 -0.139 0.000 2.911 83 V HA 0.227 4.347 4.120 -0.000 0.000 0.237 83 V C 0.186 176.199 176.094 -0.136 0.000 1.156 83 V CA 0.156 62.388 62.300 -0.112 0.000 1.180 83 V CB 0.500 32.264 31.823 -0.097 0.000 0.932 83 V HN 0.624 nan 8.190 nan 0.000 0.483 84 I N 2.295 122.723 120.570 -0.236 0.000 2.330 84 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 84 I C 1.241 177.211 176.117 -0.244 0.000 1.025 84 I CA 0.064 61.207 61.300 -0.263 0.000 1.197 84 I CB 0.568 38.279 38.000 -0.481 0.000 1.358 84 I HN 0.208 nan 8.210 nan 0.000 0.467 85 N N 5.096 123.727 118.700 -0.115 0.000 2.094 85 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 85 N C 0.948 176.436 175.510 -0.036 0.000 1.023 85 N CA 1.698 54.714 53.050 -0.056 0.000 0.857 85 N CB 0.274 38.761 38.487 -0.000 0.000 1.013 85 N HN 0.494 nan 8.380 nan 0.000 0.426 86 N N 0.099 118.788 118.700 -0.017 0.000 2.521 86 N HA 0.050 4.790 4.740 -0.000 0.000 0.188 86 N C 0.628 176.148 175.510 0.017 0.000 1.146 86 N CA 0.374 53.467 53.050 0.071 0.000 0.893 86 N CB 0.039 38.629 38.487 0.172 0.000 0.975 86 N HN 0.276 nan 8.380 nan 0.000 0.451 87 A N -0.971 121.694 122.820 -0.259 0.000 2.348 87 A HA 0.096 4.416 4.320 -0.000 0.000 0.224 87 A C 2.134 179.502 177.584 -0.361 0.000 1.227 87 A CA -0.296 51.458 52.037 -0.471 0.000 0.885 87 A CB -0.741 17.526 19.000 -1.223 0.000 0.933 87 A HN 0.373 nan 8.150 nan 0.000 0.506 88 C N -0.348 118.789 119.300 -0.272 0.000 2.376 88 C HA -0.175 4.285 4.460 -0.000 0.000 0.275 88 C C 3.102 177.737 174.990 -0.591 0.000 1.200 88 C CA 1.859 60.695 59.018 -0.303 0.000 1.756 88 C CB -1.195 26.498 27.740 -0.078 0.000 2.050 88 C HN 0.717 nan 8.230 nan 0.000 0.460 89 A N -0.783 121.460 122.820 -0.961 0.000 1.865 89 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 89 A C 2.293 179.514 177.584 -0.605 0.000 1.191 89 A CA 2.844 54.129 52.037 -1.254 0.000 0.623 89 A CB -1.499 16.912 19.000 -0.981 0.000 0.826 89 A HN 0.649 nan 8.150 nan 0.000 0.444 90 T N -0.625 113.762 114.554 -0.279 0.000 2.759 90 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 90 T C 2.078 176.657 174.700 -0.202 0.000 1.042 90 T CA 1.761 63.811 62.100 -0.084 0.000 1.140 90 T CB -0.220 68.773 68.868 0.209 0.000 0.864 90 T HN 0.655 nan 8.240 nan 0.000 0.455 91 Q N 0.395 120.025 119.800 -0.285 0.000 2.079 91 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 91 Q C 2.542 178.405 176.000 -0.229 0.000 0.974 91 Q CA 1.304 56.950 55.803 -0.261 0.000 0.840 91 Q CB -0.315 28.258 28.738 -0.276 0.000 0.898 91 Q HN 0.531 nan 8.270 nan 0.000 0.430 92 A N 0.814 123.473 122.820 -0.268 0.000 1.917 92 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 92 A C 1.978 179.442 177.584 -0.200 0.000 1.182 92 A CA 1.630 53.539 52.037 -0.213 0.000 0.633 92 A CB -0.761 18.112 19.000 -0.211 0.000 0.819 92 A HN 0.506 nan 8.150 nan 0.000 0.448 93 I N -0.768 119.650 120.570 -0.253 0.000 2.233 93 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 93 I C 2.359 178.359 176.117 -0.194 0.000 1.093 93 I CA 1.027 62.201 61.300 -0.211 0.000 1.380 93 I CB -0.462 37.403 38.000 -0.225 0.000 1.067 93 I HN 0.148 nan 8.210 nan 0.000 0.413 94 V N 0.615 120.382 119.914 -0.246 0.000 2.324 94 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 94 V C 2.575 178.400 176.094 -0.449 0.000 1.060 94 V CA 2.272 64.356 62.300 -0.360 0.000 1.042 94 V CB -0.689 30.881 31.823 -0.421 0.000 0.650 94 V HN 0.392 nan 8.190 nan 0.000 0.450 95 S N -0.358 115.140 115.700 -0.338 0.000 2.370 95 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 95 S C 1.988 176.472 174.600 -0.193 0.000 1.033 95 S CA 1.562 59.602 58.200 -0.268 0.000 1.011 95 S CB -0.272 62.938 63.200 0.017 0.000 0.852 95 S HN 0.393 nan 8.310 nan 0.000 0.457 96 V N 1.956 121.790 119.914 -0.133 0.000 2.358 96 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 96 V C 2.156 178.195 176.094 -0.092 0.000 1.047 96 V CA 1.417 63.679 62.300 -0.063 0.000 1.035 96 V CB -0.631 31.187 31.823 -0.008 0.000 0.658 96 V HN 0.414 nan 8.190 nan 0.000 0.452 97 L N -1.049 120.086 121.223 -0.146 0.000 2.056 97 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 97 L C 2.270 179.023 176.870 -0.196 0.000 1.078 97 L CA 1.107 55.854 54.840 -0.155 0.000 0.749 97 L CB -0.473 41.491 42.059 -0.157 0.000 0.901 97 L HN 0.296 nan 8.230 nan 0.000 0.433 98 L N -0.250 120.784 121.223 -0.316 0.000 2.465 98 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 98 L C 1.776 178.528 176.870 -0.196 0.000 1.145 98 L CA 1.269 55.894 54.840 -0.359 0.000 0.834 98 L CB -0.664 40.916 42.059 -0.799 0.000 0.944 98 L HN 0.269 nan 8.230 nan 0.000 0.451 99 N N -2.328 116.293 118.700 -0.132 0.000 2.236 99 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 99 N C 0.047 175.534 175.510 -0.039 0.000 1.114 99 N CA 0.045 53.069 53.050 -0.043 0.000 0.859 99 N CB 0.248 38.731 38.487 -0.006 0.000 0.982 99 N HN 0.189 nan 8.380 nan 0.000 0.493 100 C N 1.707 120.971 119.300 -0.061 0.000 2.585 100 C HA 0.296 4.756 4.460 -0.000 0.000 0.406 100 C C 1.560 176.527 174.990 -0.037 0.000 1.312 100 C CA 0.093 59.084 59.018 -0.046 0.000 1.924 100 C CB -0.372 27.300 27.740 -0.112 0.000 2.578 100 C HN 0.467 nan 8.230 nan 0.000 0.580 101 T N 1.570 116.128 114.554 0.008 0.000 3.288 101 T HA 0.206 4.556 4.350 -0.000 0.000 0.293 101 T C 0.050 174.758 174.700 0.015 0.000 1.008 101 T CA -0.083 62.017 62.100 -0.001 0.000 0.929 101 T CB -0.564 68.304 68.868 -0.000 0.000 1.152 101 T HN 0.835 nan 8.240 nan 0.000 0.517 102 H N 2.205 121.239 119.070 -0.059 0.000 2.511 102 H HA 0.192 4.748 4.556 -0.000 0.000 0.346 102 H C 1.291 176.555 175.328 -0.106 0.000 1.128 102 H CA 0.024 56.055 56.048 -0.028 0.000 1.342 102 H CB 1.743 31.544 29.762 0.065 0.000 1.470 102 H HN 0.440 nan 8.280 nan 0.000 0.546 103 Q N 2.120 121.800 119.800 -0.201 0.000 2.224 103 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 103 Q C 0.506 176.447 176.000 -0.100 0.000 0.970 103 Q CA 1.582 57.311 55.803 -0.124 0.000 0.865 103 Q CB 0.180 28.845 28.738 -0.122 0.000 0.922 103 Q HN 0.521 nan 8.270 nan 0.000 0.445 104 D N 0.814 121.331 120.400 0.194 0.000 2.264 104 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 104 D C -0.128 176.065 176.300 -0.178 0.000 0.966 104 D CA 0.585 54.636 54.000 0.085 0.000 0.864 104 D CB 0.290 41.218 40.800 0.214 0.000 0.933 104 D HN 0.083 nan 8.370 nan 0.000 0.499 105 V N 1.475 121.200 119.914 -0.315 0.000 2.398 105 V HA 0.221 4.341 4.120 -0.000 0.000 0.286 105 V C -0.318 175.508 176.094 -0.448 0.000 1.026 105 V CA -0.726 61.372 62.300 -0.337 0.000 0.868 105 V CB 1.590 33.194 31.823 -0.364 0.000 0.982 105 V HN 0.160 nan 8.190 nan 0.000 0.443 106 H N 5.532 124.587 119.070 -0.024 0.000 2.708 106 H HA 0.388 4.944 4.556 -0.000 0.000 0.320 106 H C 0.640 175.959 175.328 -0.015 0.000 0.991 106 H CA -0.527 55.512 56.048 -0.014 0.000 1.243 106 H CB 2.122 31.884 29.762 0.001 0.000 1.446 106 H HN 0.512 nan 8.280 nan 0.000 0.502 107 L N 2.210 123.470 121.223 0.062 0.000 2.083 107 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 107 L C 1.311 178.209 176.870 0.047 0.000 1.083 107 L CA 1.378 56.232 54.840 0.023 0.000 0.752 107 L CB -0.245 41.807 42.059 -0.012 0.000 0.899 107 L HN 0.919 nan 8.230 nan 0.000 0.433 108 G N -0.363 108.473 108.800 0.061 0.000 2.828 108 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.463 108 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.463 108 G C 0.245 175.166 174.900 0.035 0.000 1.394 108 G CA 0.121 45.251 45.100 0.050 0.000 0.862 108 G HN 0.294 nan 8.290 nan 0.000 0.540 109 E N -0.635 119.585 120.200 0.032 0.000 2.017 109 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 109 E C 2.862 179.476 176.600 0.024 0.000 0.997 109 E CA 1.872 58.288 56.400 0.025 0.000 0.804 109 E CB -0.317 29.396 29.700 0.022 0.000 0.757 109 E HN 0.611 nan 8.360 nan 0.000 0.448 110 T N 1.803 116.374 114.554 0.028 0.000 2.721 110 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 110 T C 1.916 176.609 174.700 -0.012 0.000 1.038 110 T CA 1.005 63.113 62.100 0.014 0.000 1.145 110 T CB -0.158 68.734 68.868 0.039 0.000 0.858 110 T HN 0.080 nan 8.240 nan 0.000 0.459 111 L N 0.153 121.359 121.223 -0.030 0.000 2.127 111 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 111 L C 2.906 179.780 176.870 0.006 0.000 1.080 111 L CA 0.762 55.566 54.840 -0.061 0.000 0.768 111 L CB -0.476 41.516 42.059 -0.112 0.000 0.924 111 L HN 0.224 nan 8.230 nan 0.000 0.444 112 S N -0.246 115.458 115.700 0.007 0.000 2.368 112 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 112 S C 1.782 176.396 174.600 0.023 0.000 1.030 112 S CA 1.310 59.515 58.200 0.009 0.000 0.999 112 S CB -0.055 63.152 63.200 0.012 0.000 0.844 112 S HN 0.378 nan 8.310 nan 0.000 0.459 113 E N -0.056 120.167 120.200 0.037 0.000 2.017 113 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 113 E C 1.805 178.450 176.600 0.075 0.000 0.997 113 E CA 1.217 57.644 56.400 0.044 0.000 0.804 113 E CB -0.248 29.468 29.700 0.027 0.000 0.757 113 E HN 0.517 nan 8.360 nan 0.000 0.448 114 F N 2.194 122.114 119.950 -0.051 0.000 2.154 114 F HA -0.256 4.271 4.527 -0.000 0.000 0.301 114 F C 2.226 178.049 175.800 0.037 0.000 1.087 114 F CA 1.741 59.727 58.000 -0.022 0.000 1.274 114 F CB -0.023 38.930 39.000 -0.079 0.000 1.009 114 F HN -0.167 nan 8.300 nan 0.000 0.485 115 K N 0.350 120.763 120.400 0.022 0.000 2.009 115 K HA -0.305 4.015 4.320 -0.000 0.000 0.210 115 K C 2.231 178.744 176.600 -0.145 0.000 1.049 115 K CA 2.102 58.352 56.287 -0.062 0.000 0.929 115 K CB -0.440 32.043 32.500 -0.027 0.000 0.714 115 K HN 0.484 nan 8.250 nan 0.000 0.440 116 E N -0.234 119.913 120.200 -0.089 0.000 2.072 116 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 116 E C 1.880 178.392 176.600 -0.148 0.000 0.985 116 E CA 1.036 57.380 56.400 -0.094 0.000 0.801 116 E CB -0.321 29.359 29.700 -0.033 0.000 0.750 116 E HN 0.380 nan 8.360 nan 0.000 0.452 117 F N 1.287 121.062 119.950 -0.292 0.000 2.085 117 F HA -0.321 4.206 4.527 -0.000 0.000 0.299 117 F C 2.239 177.600 175.800 -0.731 0.000 1.096 117 F CA 2.219 59.991 58.000 -0.379 0.000 1.227 117 F CB -0.264 38.535 39.000 -0.336 0.000 0.983 117 F HN 0.184 nan 8.300 nan 0.000 0.482 118 S N -0.084 115.076 115.700 -0.900 0.000 2.524 118 S HA -0.038 4.432 4.470 -0.000 0.000 0.215 118 S C 1.741 175.841 174.600 -0.835 0.000 0.986 118 S CA 0.110 57.461 58.200 -1.415 0.000 0.911 118 S CB -0.565 61.924 63.200 -1.185 0.000 0.805 118 S HN 0.751 nan 8.310 nan 0.000 0.501 119 Q N 1.558 121.074 119.800 -0.473 0.000 2.217 119 Q HA -0.135 4.205 4.340 -0.000 0.000 0.209 119 Q C 1.357 177.255 176.000 -0.169 0.000 0.988 119 Q CA 2.081 57.746 55.803 -0.230 0.000 0.878 119 Q CB -0.737 27.914 28.738 -0.146 0.000 0.909 119 Q HN 0.570 nan 8.270 nan 0.000 0.424 120 S N -0.350 115.257 115.700 -0.155 0.000 2.511 120 S HA 0.194 4.664 4.470 -0.000 0.000 0.214 120 S C 0.005 174.678 174.600 0.120 0.000 0.997 120 S CA -0.603 57.587 58.200 -0.017 0.000 0.908 120 S CB 0.089 63.286 63.200 -0.006 0.000 0.803 120 S HN 0.198 nan 8.310 nan 0.000 0.504 121 F N 4.201 124.035 119.950 -0.194 0.000 2.626 121 F HA 0.127 4.654 4.527 -0.000 0.000 0.354 121 F C 1.151 176.862 175.800 -0.147 0.000 1.168 121 F CA -1.552 56.343 58.000 -0.174 0.000 1.368 121 F CB -0.046 38.837 39.000 -0.195 0.000 1.092 121 F HN 0.191 nan 8.300 nan 0.000 0.612 122 D N 0.719 121.150 120.400 0.053 0.000 2.414 122 D HA 0.357 4.997 4.640 -0.000 0.000 0.259 122 D C 0.952 177.256 176.300 0.006 0.000 1.269 122 D CA 0.015 54.014 54.000 -0.002 0.000 1.028 122 D CB -0.114 40.669 40.800 -0.028 0.000 1.093 122 D HN 0.439 nan 8.370 nan 0.000 0.545 123 A N 0.182 123.012 122.820 0.016 0.000 1.851 123 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 123 A C 1.635 179.237 177.584 0.030 0.000 1.195 123 A CA 2.095 54.174 52.037 0.069 0.000 0.622 123 A CB -1.407 17.747 19.000 0.257 0.000 0.831 123 A HN 0.862 nan 8.150 nan 0.000 0.444 127 G N 2.191 111.005 108.800 0.024 0.000 2.491 127 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.218 127 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.218 127 G C 1.294 176.211 174.900 0.028 0.000 1.180 127 G CA 1.501 46.591 45.100 -0.017 0.000 0.774 127 G HN 0.128 nan 8.290 nan 0.000 0.562 128 L N 1.267 122.529 121.223 0.064 0.000 2.141 128 L HA 0.292 4.632 4.340 -0.000 0.000 0.209 128 L C 2.880 179.851 176.870 0.169 0.000 1.094 128 L CA 1.977 56.863 54.840 0.076 0.000 0.763 128 L CB -0.704 41.391 42.059 0.061 0.000 0.908 128 L HN 0.222 nan 8.230 nan 0.000 0.437 129 A N -0.690 122.310 122.820 0.300 0.000 1.968 129 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 129 A C 2.211 180.082 177.584 0.478 0.000 1.169 129 A CA 1.536 53.860 52.037 0.478 0.000 0.638 129 A CB -0.805 18.616 19.000 0.701 0.000 0.812 129 A HN 0.485 nan 8.150 nan 0.000 0.446 130 L N 0.668 122.105 121.223 0.357 0.000 1.994 130 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 130 L C 2.818 179.680 176.870 -0.013 0.000 1.071 130 L CA 2.675 57.498 54.840 -0.027 0.000 0.745 130 L CB -0.563 41.427 42.059 -0.115 0.000 0.892 130 L HN 0.483 nan 8.230 nan 0.000 0.431 131 S N -1.160 114.517 115.700 -0.039 0.000 2.440 131 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 131 S C 1.501 176.279 174.600 0.296 0.000 1.010 131 S CA 1.694 59.878 58.200 -0.026 0.000 0.972 131 S CB -1.082 62.042 63.200 -0.127 0.000 0.774 131 S HN 0.710 nan 8.310 nan 0.000 0.501 132 N N 0.784 119.613 118.700 0.216 0.000 2.270 132 N HA 0.173 4.913 4.740 -0.000 0.000 0.198 132 N C -0.362 175.242 175.510 0.156 0.000 1.117 132 N CA -0.083 53.085 53.050 0.196 0.000 0.845 132 N CB 0.349 38.937 38.487 0.168 0.000 0.980 132 N HN 0.215 nan 8.380 nan 0.000 0.486 133 S N 1.073 116.871 115.700 0.164 0.000 2.416 133 S HA 0.045 4.515 4.470 -0.000 0.000 0.302 133 S C 0.738 175.350 174.600 0.019 0.000 1.120 133 S CA -0.657 57.577 58.200 0.056 0.000 1.067 133 S CB 0.217 63.376 63.200 -0.068 0.000 1.057 133 S HN 0.140 nan 8.310 nan 0.000 0.518 134 D N 4.036 124.425 120.400 -0.018 0.000 2.097 134 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 134 D C 2.104 178.358 176.300 -0.077 0.000 0.989 134 D CA 1.108 55.068 54.000 -0.066 0.000 0.827 134 D CB -0.173 40.599 40.800 -0.046 0.000 0.966 134 D HN 0.480 nan 8.370 nan 0.000 0.456 135 V N 1.742 121.630 119.914 -0.045 0.000 2.255 135 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 135 V C 2.641 178.742 176.094 0.012 0.000 1.051 135 V CA 1.315 63.603 62.300 -0.019 0.000 1.018 135 V CB -0.498 31.319 31.823 -0.011 0.000 0.641 135 V HN 0.163 nan 8.190 nan 0.000 0.445 136 I N -0.449 120.118 120.570 -0.004 0.000 2.179 136 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 136 I C 2.812 178.985 176.117 0.093 0.000 1.088 136 I CA 1.810 63.160 61.300 0.083 0.000 1.357 136 I CB -0.477 37.468 38.000 -0.090 0.000 1.051 136 I HN 0.218 nan 8.210 nan 0.000 0.409 137 R N 0.899 121.270 120.500 -0.214 0.000 2.119 137 R HA -0.299 4.041 4.340 -0.000 0.000 0.246 137 R C 2.370 178.401 176.300 -0.449 0.000 1.146 137 R CA 2.272 57.768 56.100 -1.006 0.000 0.962 137 R CB -0.354 29.285 30.300 -1.101 0.000 0.863 137 R HN 0.460 nan 8.270 nan 0.000 0.442 138 Q N 0.116 119.792 119.800 -0.207 0.000 1.985 138 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 138 Q C 1.961 177.964 176.000 0.005 0.000 0.996 138 Q CA 2.616 58.361 55.803 -0.095 0.000 0.851 138 Q CB -0.210 28.499 28.738 -0.049 0.000 0.921 138 Q HN 0.288 nan 8.270 nan 0.000 0.418 139 V N 0.833 120.802 119.914 0.092 0.000 2.231 139 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 139 V C 2.414 178.607 176.094 0.165 0.000 1.054 139 V CA 2.498 64.876 62.300 0.129 0.000 1.015 139 V CB -1.290 30.579 31.823 0.077 0.000 0.638 139 V HN 0.663 nan 8.190 nan 0.000 0.444 140 H N 0.833 119.951 119.070 0.080 0.000 2.292 140 H HA -0.247 4.309 4.556 -0.000 0.000 0.292 140 H C 2.283 177.681 175.328 0.117 0.000 1.100 140 H CA 2.489 58.606 56.048 0.115 0.000 1.238 140 H CB -0.191 29.755 29.762 0.306 0.000 1.355 140 H HN 0.363 nan 8.280 nan 0.000 0.484 141 N N 0.016 118.837 118.700 0.201 0.000 2.104 141 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 141 N C 1.879 177.378 175.510 -0.018 0.000 1.024 141 N CA 1.505 54.604 53.050 0.082 0.000 0.853 141 N CB -0.609 37.869 38.487 -0.014 0.000 1.008 141 N HN 0.587 nan 8.380 nan 0.000 0.424 142 S N -0.866 114.834 115.700 -0.000 0.000 2.723 142 S HA 0.042 4.511 4.470 -0.000 0.000 0.231 142 S C 0.675 175.056 174.600 -0.365 0.000 0.967 142 S CA 0.213 58.323 58.200 -0.150 0.000 0.958 142 S CB -0.701 62.399 63.200 -0.167 0.000 0.778 142 S HN 0.257 nan 8.310 nan 0.000 0.537 143 F N 0.348 120.181 119.950 -0.195 0.000 2.880 143 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 143 F C 1.167 176.834 175.800 -0.221 0.000 1.146 143 F CA -0.516 57.361 58.000 -0.205 0.000 1.135 143 F CB 0.089 38.953 39.000 -0.227 0.000 1.151 143 F HN 0.307 nan 8.300 nan 0.000 0.523 163 F N 1.635 121.619 119.950 0.056 0.000 2.394 163 F HA 0.647 5.173 4.527 -0.000 0.000 0.340 163 F C 0.481 176.211 175.800 -0.117 0.000 1.105 163 F CA -0.299 57.630 58.000 -0.119 0.000 1.124 163 F CB 0.860 39.722 39.000 -0.230 0.000 1.145 163 F HN 0.343 nan 8.300 nan 0.000 0.505 164 H N 2.688 121.494 119.070 -0.439 0.000 2.463 164 H HA 0.511 5.067 4.556 -0.000 0.000 0.332 164 H C -1.445 173.512 175.328 -0.620 0.000 1.127 164 H CA -1.396 54.378 56.048 -0.457 0.000 1.238 164 H CB 0.760 30.166 29.762 -0.594 0.000 1.478 164 H HN 0.410 nan 8.280 nan 0.000 0.499 165 F N 3.669 123.160 119.950 -0.765 0.000 2.458 165 F HA 0.506 5.033 4.527 -0.000 0.000 0.336 165 F C -0.437 174.987 175.800 -0.628 0.000 1.114 165 F CA -0.920 56.760 58.000 -0.534 0.000 0.987 165 F CB 1.559 40.373 39.000 -0.310 0.000 1.130 165 F HN 0.184 nan 8.300 nan 0.000 0.458 166 V N 2.167 121.992 119.914 -0.148 0.000 2.735 166 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 166 V C -0.769 175.240 176.094 -0.141 0.000 1.061 166 V CA -0.704 61.515 62.300 -0.135 0.000 0.913 166 V CB 2.440 34.257 31.823 -0.010 0.000 1.005 166 V HN 0.840 nan 8.190 nan 0.000 0.428 167 S N 3.376 118.933 115.700 -0.239 0.000 2.542 167 S HA 0.835 5.305 4.470 -0.000 0.000 0.293 167 S C -1.487 172.925 174.600 -0.313 0.000 1.089 167 S CA -0.758 57.338 58.200 -0.173 0.000 0.961 167 S CB 1.550 64.726 63.200 -0.041 0.000 1.062 167 S HN 0.456 nan 8.310 nan 0.000 0.483 168 Y N 0.567 120.969 120.300 0.169 0.000 2.364 168 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 168 Y C 0.071 176.006 175.900 0.058 0.000 0.975 168 Y CA -0.991 57.201 58.100 0.153 0.000 1.089 168 Y CB 2.032 40.627 38.460 0.224 0.000 1.192 168 Y HN 0.772 nan 8.280 nan 0.000 0.454 169 V N 0.442 120.387 119.914 0.052 0.000 3.049 169 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 169 V C -3.264 172.625 176.094 -0.342 0.000 1.148 169 V CA -3.027 59.127 62.300 -0.243 0.000 0.990 169 V CB 2.650 34.431 31.823 -0.070 0.000 1.039 169 V HN 0.471 nan 8.190 nan 0.000 0.430 170 P HA 0.563 nan 4.420 nan 0.000 0.300 170 P C -0.923 176.284 177.300 -0.155 0.000 1.356 170 P CA -0.444 62.381 63.100 -0.458 0.000 0.823 170 P CB 1.510 32.720 31.700 -0.816 0.000 0.934 171 V N 4.038 124.012 119.914 0.100 0.000 2.417 171 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 171 V C 0.376 176.561 176.094 0.153 0.000 1.024 171 V CA -0.793 61.585 62.300 0.131 0.000 0.861 171 V CB 0.846 32.748 31.823 0.131 0.000 0.985 171 V HN 0.566 nan 8.190 nan 0.000 0.436 172 N N 4.088 122.827 118.700 0.065 0.000 2.650 172 N HA -0.214 4.526 4.740 -0.000 0.000 0.272 172 N C 1.259 176.789 175.510 0.034 0.000 1.058 172 N CA 1.326 54.406 53.050 0.051 0.000 0.765 172 N CB -0.841 37.684 38.487 0.062 0.000 0.902 172 N HN 1.532 nan 8.380 nan 0.000 0.551 173 G N -0.767 108.034 108.800 0.001 0.000 2.196 173 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.268 173 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.268 173 G C 0.244 175.106 174.900 -0.063 0.000 0.975 173 G CA 1.048 46.138 45.100 -0.017 0.000 0.648 173 G HN 0.650 nan 8.290 nan 0.000 0.538 174 R N -1.027 119.408 120.500 -0.108 0.000 2.803 174 R HA 0.695 5.035 4.340 -0.000 0.000 0.276 174 R C -0.956 175.059 176.300 -0.475 0.000 0.978 174 R CA -1.069 54.851 56.100 -0.300 0.000 0.939 174 R CB 1.793 31.852 30.300 -0.402 0.000 1.179 174 R HN 0.195 nan 8.270 nan 0.000 0.472 175 L N 2.511 123.434 121.223 -0.500 0.000 2.287 175 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 175 L C -1.587 175.021 176.870 -0.436 0.000 1.022 175 L CA -0.274 54.352 54.840 -0.356 0.000 0.814 175 L CB 0.571 42.556 42.059 -0.122 0.000 1.217 175 L HN 0.442 nan 8.230 nan 0.000 0.420 176 Y N 2.812 123.124 120.300 0.020 0.000 2.377 176 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 176 Y C 0.186 176.164 175.900 0.130 0.000 1.011 176 Y CA -0.648 57.488 58.100 0.060 0.000 1.093 176 Y CB 1.458 39.934 38.460 0.027 0.000 1.201 176 Y HN 0.595 nan 8.280 nan 0.000 0.455 177 E N 3.512 123.884 120.200 0.287 0.000 2.301 177 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 177 E C -1.575 175.100 176.600 0.124 0.000 1.030 177 E CA -0.439 56.044 56.400 0.137 0.000 0.852 177 E CB 0.681 30.474 29.700 0.154 0.000 1.060 177 E HN 0.655 nan 8.360 nan 0.000 0.401 178 L N 4.433 125.675 121.223 0.032 0.000 2.377 178 L HA 0.353 4.693 4.340 -0.000 0.000 0.270 178 L C -0.752 176.186 176.870 0.114 0.000 0.991 178 L CA -0.755 54.195 54.840 0.183 0.000 0.851 178 L CB 1.496 43.639 42.059 0.141 0.000 1.218 178 L HN 0.518 nan 8.230 nan 0.000 0.420 179 D N 1.900 122.478 120.400 0.296 0.000 2.425 179 D HA 0.280 4.920 4.640 -0.000 0.000 0.240 179 D C 0.945 177.374 176.300 0.215 0.000 1.080 179 D CA -0.288 53.829 54.000 0.196 0.000 0.836 179 D CB 2.534 43.457 40.800 0.205 0.000 1.125 179 D HN 0.601 nan 8.370 nan 0.000 0.525 180 G N 2.824 111.637 108.800 0.022 0.000 2.598 180 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.215 180 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.215 180 G C 1.260 176.179 174.900 0.031 0.000 1.131 180 G CA 0.207 45.247 45.100 -0.099 0.000 0.785 180 G HN 0.541 nan 8.290 nan 0.000 0.539 181 L N -0.218 121.052 121.223 0.079 0.000 2.653 181 L HA 0.347 4.687 4.340 -0.000 0.000 0.231 181 L C 1.413 178.314 176.870 0.053 0.000 1.153 181 L CA -0.107 54.721 54.840 -0.019 0.000 0.933 181 L CB 0.004 41.917 42.059 -0.244 0.000 1.175 181 L HN 0.108 nan 8.230 nan 0.000 0.473 182 R N -0.722 119.885 120.500 0.179 0.000 3.112 182 R HA 0.304 4.644 4.340 -0.000 0.000 0.227 182 R C 0.423 176.820 176.300 0.162 0.000 1.519 182 R CA -0.833 55.355 56.100 0.147 0.000 1.051 182 R CB 0.844 31.217 30.300 0.122 0.000 1.652 182 R HN -0.138 nan 8.270 nan 0.000 0.517 183 E N -0.332 119.859 120.200 -0.015 0.000 2.389 183 E HA 0.216 4.566 4.350 -0.000 0.000 0.199 183 E C 0.529 176.885 176.600 -0.406 0.000 0.978 183 E CA 0.273 56.620 56.400 -0.089 0.000 0.912 183 E CB 1.241 30.896 29.700 -0.076 0.000 0.907 183 E HN 0.698 nan 8.360 nan 0.000 0.494 184 G N 1.071 109.420 108.800 -0.751 0.000 2.488 184 G HA2 0.352 4.312 3.960 -0.000 0.000 0.301 184 G HA3 0.352 4.312 3.960 -0.000 0.000 0.301 184 G C -3.059 171.237 174.900 -1.006 0.000 1.339 184 G CA -1.044 43.278 45.100 -1.296 0.000 0.803 184 G HN -0.263 nan 8.290 nan 0.000 0.482 185 P HA 0.267 nan 4.420 nan 0.000 0.265 185 P C -0.069 177.212 177.300 -0.030 0.000 1.222 185 P CA 0.077 63.056 63.100 -0.201 0.000 0.767 185 P CB 0.355 31.915 31.700 -0.233 0.000 0.801 186 I N 3.466 124.077 120.570 0.069 0.000 2.436 186 I HA 0.034 4.204 4.170 -0.000 0.000 0.289 186 I C 1.076 177.308 176.117 0.192 0.000 1.083 186 I CA -0.058 61.304 61.300 0.105 0.000 1.372 186 I CB 0.148 38.211 38.000 0.105 0.000 1.408 186 I HN 0.265 nan 8.210 nan 0.000 0.516 187 D N 7.309 127.808 120.400 0.165 0.000 2.417 187 D HA 0.076 4.716 4.640 -0.000 0.000 0.250 187 D C 0.322 176.616 176.300 -0.009 0.000 1.166 187 D CA 0.335 54.382 54.000 0.077 0.000 0.881 187 D CB 1.158 41.996 40.800 0.063 0.000 1.164 187 D HN 0.454 nan 8.370 nan 0.000 0.467 188 L N 3.121 124.287 121.223 -0.094 0.000 2.910 188 L HA 0.343 4.682 4.340 -0.000 0.000 0.252 188 L C 1.119 177.939 176.870 -0.083 0.000 1.195 188 L CA -0.068 54.746 54.840 -0.043 0.000 1.003 188 L CB -0.051 42.019 42.059 0.017 0.000 1.328 188 L HN 0.673 nan 8.230 nan 0.000 0.540 189 G N 0.257 108.979 108.800 -0.129 0.000 2.434 189 G HA2 0.096 4.056 3.960 -0.000 0.000 0.671 189 G HA3 0.096 4.056 3.960 -0.000 0.000 0.671 189 G C -0.726 174.086 174.900 -0.147 0.000 1.280 189 G CA -0.456 44.579 45.100 -0.107 0.000 0.975 189 G HN 0.227 nan 8.290 nan 0.000 0.510 190 A N -1.304 121.458 122.820 -0.096 0.000 2.257 190 A HA 0.980 5.300 4.320 -0.000 0.000 0.289 190 A C 0.817 178.366 177.584 -0.058 0.000 1.095 190 A CA 0.682 52.667 52.037 -0.086 0.000 0.836 190 A CB 0.444 19.413 19.000 -0.051 0.000 1.111 190 A HN 2.681 nan 8.150 nan 0.000 0.497 191 C N -0.495 118.783 119.300 -0.036 0.000 3.302 191 C HA 0.621 5.081 4.460 -0.000 0.000 0.347 191 C C -0.697 174.315 174.990 0.037 0.000 1.218 191 C CA -1.222 57.805 59.018 0.015 0.000 1.234 191 C CB 0.465 28.234 27.740 0.049 0.000 1.551 191 C HN 0.892 nan 8.230 nan 0.000 0.501 192 N N 1.827 120.569 118.700 0.069 0.000 2.416 192 N HA 0.130 4.870 4.740 -0.000 0.000 0.265 192 N C 1.287 176.881 175.510 0.139 0.000 1.195 192 N CA 0.324 53.421 53.050 0.079 0.000 0.943 192 N CB 0.725 39.252 38.487 0.067 0.000 1.115 192 N HN 0.766 nan 8.380 nan 0.000 0.481 193 Q N 1.866 121.724 119.800 0.097 0.000 2.133 193 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 193 Q C -0.135 176.005 176.000 0.233 0.000 0.991 193 Q CA 1.569 57.435 55.803 0.104 0.000 0.867 193 Q CB 0.133 28.905 28.738 0.057 0.000 0.911 193 Q HN 0.709 nan 8.270 nan 0.000 0.417 194 D N -0.040 120.480 120.400 0.201 0.000 2.340 194 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 194 D C -0.225 176.188 176.300 0.189 0.000 1.081 194 D CA 0.280 54.409 54.000 0.214 0.000 0.842 194 D CB 0.449 41.335 40.800 0.143 0.000 0.934 194 D HN 0.123 nan 8.370 nan 0.000 0.511 195 D N 0.609 121.136 120.400 0.212 0.000 2.474 195 D HA -0.010 4.629 4.640 -0.000 0.000 0.234 195 D C 0.288 176.648 176.300 0.100 0.000 1.323 195 D CA -0.437 53.607 54.000 0.072 0.000 0.915 195 D CB -0.065 40.749 40.800 0.024 0.000 1.487 195 D HN 0.093 nan 8.370 nan 0.000 0.524 196 W N 2.826 124.083 121.300 -0.072 0.000 2.975 196 W HA 0.146 4.806 4.660 -0.000 0.000 0.316 196 W C 1.016 177.434 176.519 -0.168 0.000 1.131 196 W CA -0.097 57.191 57.345 -0.096 0.000 1.624 196 W CB -0.519 28.902 29.460 -0.065 0.000 1.038 196 W HN 0.070 nan 8.180 nan 0.000 0.571 197 I N 3.045 123.228 120.570 -0.644 0.000 2.315 197 I HA -0.322 3.847 4.170 -0.000 0.000 0.251 197 I C 2.637 178.485 176.117 -0.449 0.000 1.125 197 I CA 2.029 62.858 61.300 -0.784 0.000 1.392 197 I CB -1.763 35.484 38.000 -1.254 0.000 1.065 197 I HN 0.004 nan 8.210 nan 0.000 0.424 198 S N 1.601 117.129 115.700 -0.288 0.000 2.370 198 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 198 S C 2.240 176.760 174.600 -0.133 0.000 1.033 198 S CA 1.165 59.258 58.200 -0.179 0.000 1.011 198 S CB -0.810 62.323 63.200 -0.111 0.000 0.852 198 S HN 0.466 nan 8.310 nan 0.000 0.457 199 A N 0.824 123.593 122.820 -0.085 0.000 1.898 199 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 199 A C 2.353 179.887 177.584 -0.083 0.000 1.181 199 A CA 1.498 53.507 52.037 -0.047 0.000 0.620 199 A CB -0.885 18.128 19.000 0.021 0.000 0.819 199 A HN 0.499 nan 8.150 nan 0.000 0.442 200 V N -0.488 119.358 119.914 -0.114 0.000 3.506 200 V HA 0.003 4.123 4.120 -0.000 0.000 0.263 200 V C 2.300 178.224 176.094 -0.284 0.000 1.203 200 V CA 1.297 63.477 62.300 -0.199 0.000 1.133 200 V CB -0.660 31.064 31.823 -0.166 0.000 0.802 200 V HN 0.657 nan 8.190 nan 0.000 0.459 201 R N 0.761 121.108 120.500 -0.254 0.000 2.081 201 R HA -0.105 4.234 4.340 -0.000 0.000 0.235 201 R C -0.298 175.895 176.300 -0.179 0.000 1.131 201 R CA 2.043 58.006 56.100 -0.227 0.000 0.960 201 R CB -1.195 28.986 30.300 -0.198 0.000 0.856 201 R HN 0.452 nan 8.270 nan 0.000 0.436 202 P HA -0.145 nan 4.420 nan 0.000 0.214 202 P C 1.473 178.694 177.300 -0.132 0.000 1.163 202 P CA 1.288 64.319 63.100 -0.115 0.000 0.883 202 P CB -0.057 31.589 31.700 -0.091 0.000 0.788 203 V N 0.066 119.885 119.914 -0.158 0.000 2.231 203 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 203 V C 2.442 178.403 176.094 -0.221 0.000 1.054 203 V CA 1.903 64.106 62.300 -0.161 0.000 1.015 203 V CB -1.315 30.397 31.823 -0.185 0.000 0.638 203 V HN 0.058 nan 8.190 nan 0.000 0.444 204 I N -0.343 120.024 120.570 -0.339 0.000 2.226 204 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 204 I C 2.602 178.523 176.117 -0.328 0.000 1.100 204 I CA 1.612 62.650 61.300 -0.437 0.000 1.374 204 I CB -0.600 37.116 38.000 -0.473 0.000 1.057 204 I HN 0.433 nan 8.210 nan 0.000 0.413 205 E N 0.878 120.956 120.200 -0.204 0.000 2.118 205 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 205 E C 2.090 178.623 176.600 -0.113 0.000 0.992 205 E CA 0.995 57.320 56.400 -0.124 0.000 0.804 205 E CB 0.075 29.728 29.700 -0.079 0.000 0.741 205 E HN 0.321 nan 8.360 nan 0.000 0.458 206 K N 0.597 120.927 120.400 -0.117 0.000 2.097 206 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 206 K C 2.013 178.556 176.600 -0.095 0.000 1.050 206 K CA 0.817 57.051 56.287 -0.089 0.000 0.938 206 K CB -0.268 32.189 32.500 -0.071 0.000 0.718 206 K HN 0.094 nan 8.250 nan 0.000 0.442 207 R N 0.518 120.953 120.500 -0.108 0.000 2.062 207 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 207 R C 2.509 178.856 176.300 0.077 0.000 1.136 207 R CA 1.172 57.264 56.100 -0.012 0.000 0.948 207 R CB -0.548 29.725 30.300 -0.044 0.000 0.845 207 R HN 0.158 nan 8.270 nan 0.000 0.430 208 I N 0.891 121.409 120.570 -0.088 0.000 2.151 208 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 208 I C 2.723 178.790 176.117 -0.082 0.000 1.080 208 I CA 1.472 62.671 61.300 -0.170 0.000 1.339 208 I CB -0.411 37.453 38.000 -0.226 0.000 1.039 208 I HN 0.224 nan 8.210 nan 0.000 0.409 209 Q N 1.335 121.099 119.800 -0.061 0.000 2.133 209 Q HA -0.299 4.041 4.340 -0.000 0.000 0.208 209 Q C 2.181 178.143 176.000 -0.064 0.000 0.991 209 Q CA 2.322 58.105 55.803 -0.034 0.000 0.867 209 Q CB -0.175 28.538 28.738 -0.042 0.000 0.911 209 Q HN 0.366 nan 8.270 nan 0.000 0.417 210 K N -1.184 119.125 120.400 -0.151 0.000 2.063 210 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 210 K C 1.550 177.930 176.600 -0.365 0.000 1.048 210 K CA 1.692 57.789 56.287 -0.316 0.000 0.928 210 K CB -0.182 31.994 32.500 -0.539 0.000 0.713 210 K HN 0.304 nan 8.250 nan 0.000 0.442 211 Y N 0.293 120.543 120.300 -0.083 0.000 2.163 211 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 211 Y C 2.889 178.842 175.900 0.087 0.000 1.112 211 Y CA 1.103 59.200 58.100 -0.006 0.000 1.104 211 Y CB -0.978 37.468 38.460 -0.022 0.000 1.016 211 Y HN 0.113 nan 8.280 nan 0.000 0.497 212 S N 0.309 116.182 115.700 0.288 0.000 2.422 212 S HA -0.373 4.097 4.470 -0.000 0.000 0.241 212 S C 1.778 176.498 174.600 0.200 0.000 1.076 212 S CA 2.292 60.696 58.200 0.340 0.000 1.066 212 S CB -0.408 62.960 63.200 0.280 0.000 0.890 212 S HN 0.592 nan 8.310 nan 0.000 0.465 213 E N -0.087 120.180 120.200 0.110 0.000 2.015 213 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 213 E C 2.474 179.116 176.600 0.070 0.000 0.991 213 E CA 0.852 57.291 56.400 0.065 0.000 0.802 213 E CB -0.824 28.883 29.700 0.011 0.000 0.759 213 E HN 0.666 nan 8.360 nan 0.000 0.447 214 G N 0.743 109.578 108.800 0.058 0.000 2.475 214 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 214 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 214 G C 0.603 175.580 174.900 0.128 0.000 1.125 214 G CA 1.057 46.199 45.100 0.070 0.000 0.755 214 G HN 0.481 nan 8.290 nan 0.000 0.565 215 E N -1.322 118.994 120.200 0.193 0.000 2.553 215 E HA -0.182 4.168 4.350 -0.000 0.000 0.264 215 E C -0.405 176.344 176.600 0.248 0.000 1.068 215 E CA -0.147 56.388 56.400 0.226 0.000 0.774 215 E CB -1.524 28.262 29.700 0.144 0.000 1.349 215 E HN 0.473 nan 8.360 nan 0.000 0.404 216 I N 1.670 122.441 120.570 0.335 0.000 2.353 216 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 216 I C 0.900 177.234 176.117 0.361 0.000 0.992 216 I CA -0.955 60.528 61.300 0.306 0.000 1.268 216 I CB 0.989 39.195 38.000 0.345 0.000 1.387 216 I HN 0.012 nan 8.210 nan 0.000 0.478 217 R N 5.839 126.483 120.500 0.241 0.000 2.486 217 R HA 0.008 4.348 4.340 -0.000 0.000 0.304 217 R C -0.854 175.635 176.300 0.314 0.000 0.913 217 R CA 0.568 56.799 56.100 0.218 0.000 1.124 217 R CB -0.737 29.708 30.300 0.243 0.000 0.891 217 R HN 0.508 nan 8.270 nan 0.000 0.410 218 F N 0.118 120.151 119.950 0.139 0.000 2.626 218 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 218 F C -0.950 174.826 175.800 -0.041 0.000 1.088 218 F CA -1.354 56.621 58.000 -0.041 0.000 0.949 218 F CB 1.808 40.697 39.000 -0.187 0.000 1.322 218 F HN 0.307 nan 8.300 nan 0.000 0.461 219 N N 1.151 119.810 118.700 -0.067 0.000 2.396 219 N HA 0.701 5.441 4.740 -0.000 0.000 0.275 219 N C -2.018 173.456 175.510 -0.059 0.000 1.218 219 N CA -0.628 52.312 53.050 -0.183 0.000 0.812 219 N CB 2.568 40.930 38.487 -0.209 0.000 1.592 219 N HN 0.828 nan 8.380 nan 0.000 0.480 223 I N 3.062 123.725 120.570 0.155 0.000 2.328 223 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 223 I C 0.130 176.344 176.117 0.161 0.000 1.012 223 I CA -0.738 60.654 61.300 0.154 0.000 1.195 223 I CB 1.208 39.305 38.000 0.161 0.000 1.350 223 I HN 0.648 nan 8.210 nan 0.000 0.464 224 V N 2.014 121.996 119.914 0.113 0.000 3.158 224 V HA 0.568 4.688 4.120 -0.000 0.000 0.315 224 V C 0.230 176.386 176.094 0.103 0.000 1.148 224 V CA -0.760 61.538 62.300 -0.003 0.000 1.042 224 V CB 1.708 33.495 31.823 -0.062 0.000 1.101 224 V HN 0.582 nan 8.190 nan 0.000 0.448 225 S N 1.494 117.202 115.700 0.014 0.000 2.562 225 S HA 0.088 4.558 4.470 -0.000 0.000 0.281 225 S C 0.108 174.721 174.600 0.022 0.000 1.333 225 S CA 0.040 58.303 58.200 0.104 0.000 1.052 225 S CB 0.055 63.274 63.200 0.032 0.000 0.884 225 S HN 1.042 nan 8.310 nan 0.000 0.506 226 D N 1.859 122.282 120.400 0.038 0.000 2.581 226 D HA -0.082 4.558 4.640 -0.000 0.000 0.238 226 D C 1.036 177.299 176.300 -0.062 0.000 1.145 226 D CA 0.153 54.162 54.000 0.015 0.000 0.866 226 D CB 0.503 41.326 40.800 0.037 0.000 1.151 226 D HN 0.385 nan 8.370 nan 0.000 0.500 227 R N 3.713 124.165 120.500 -0.080 0.000 2.055 227 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 227 R C 1.216 177.302 176.300 -0.357 0.000 1.135 227 R CA 0.542 56.482 56.100 -0.267 0.000 0.959 227 R CB -0.640 29.622 30.300 -0.063 0.000 0.854 227 R HN 0.550 nan 8.270 nan 0.000 0.431 231 Y N 2.252 122.565 120.300 0.022 0.000 2.145 231 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 231 Y C 2.388 178.298 175.900 0.017 0.000 1.145 231 Y CA 1.849 59.958 58.100 0.016 0.000 1.148 231 Y CB -0.740 37.726 38.460 0.010 0.000 0.981 231 Y HN 0.170 nan 8.280 nan 0.000 0.507 232 E N -0.013 120.289 120.200 0.170 0.000 2.097 232 E HA -0.327 4.023 4.350 -0.000 0.000 0.196 232 E C 2.204 178.847 176.600 0.071 0.000 1.000 232 E CA 1.485 57.946 56.400 0.102 0.000 0.804 232 E CB -0.285 29.462 29.700 0.078 0.000 0.740 232 E HN 0.552 nan 8.360 nan 0.000 0.454 233 Q N 1.103 120.937 119.800 0.055 0.000 2.135 233 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 233 Q C 2.059 178.088 176.000 0.049 0.000 0.981 233 Q CA 1.557 57.386 55.803 0.043 0.000 0.856 233 Q CB 0.036 28.793 28.738 0.031 0.000 0.902 233 Q HN 0.047 nan 8.270 nan 0.000 0.425 234 K N -0.036 120.403 120.400 0.065 0.000 2.167 234 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 234 K C 1.910 178.547 176.600 0.061 0.000 1.052 234 K CA 0.747 57.075 56.287 0.067 0.000 0.956 234 K CB 0.048 32.604 32.500 0.094 0.000 0.735 234 K HN 0.245 nan 8.250 nan 0.000 0.451 235 I N 0.877 121.487 120.570 0.068 0.000 2.252 235 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 235 I C 2.418 178.558 176.117 0.038 0.000 1.102 235 I CA 0.964 62.294 61.300 0.050 0.000 1.385 235 I CB -0.438 37.593 38.000 0.051 0.000 1.064 235 I HN 0.244 nan 8.210 nan 0.000 0.414 236 A N 0.985 123.828 122.820 0.040 0.000 1.859 236 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 236 A C 2.170 179.771 177.584 0.028 0.000 1.198 236 A CA 2.168 54.224 52.037 0.032 0.000 0.629 236 A CB -0.879 18.140 19.000 0.032 0.000 0.830 236 A HN 0.446 nan 8.150 nan 0.000 0.446 237 E N -0.433 119.786 120.200 0.031 0.000 2.097 237 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 237 E C 1.970 178.585 176.600 0.025 0.000 1.000 237 E CA 1.403 57.819 56.400 0.027 0.000 0.804 237 E CB -0.328 29.390 29.700 0.030 0.000 0.740 237 E HN 0.636 nan 8.360 nan 0.000 0.454 238 L N 0.487 121.727 121.223 0.027 0.000 2.156 238 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 238 L C 2.477 179.358 176.870 0.019 0.000 1.095 238 L CA 0.964 55.818 54.840 0.023 0.000 0.770 238 L CB -0.220 41.854 42.059 0.025 0.000 0.914 238 L HN 0.163 nan 8.230 nan 0.000 0.439 239 Q N -0.338 119.473 119.800 0.019 0.000 2.119 239 Q HA -0.232 4.108 4.340 -0.000 0.000 0.201 239 Q C 2.232 178.241 176.000 0.015 0.000 0.972 239 Q CA 1.335 57.148 55.803 0.016 0.000 0.847 239 Q CB -0.104 28.644 28.738 0.017 0.000 0.903 239 Q HN 0.370 nan 8.270 nan 0.000 0.433 240 R N 0.921 121.431 120.500 0.016 0.000 2.105 240 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 240 R C 1.964 178.272 176.300 0.013 0.000 1.135 240 R CA 1.699 57.808 56.100 0.014 0.000 0.967 240 R CB 0.002 30.312 30.300 0.015 0.000 0.861 240 R HN 0.300 nan 8.270 nan 0.000 0.442 241 Q N 0.377 120.186 119.800 0.014 0.000 2.084 241 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 241 Q C 2.327 178.333 176.000 0.011 0.000 0.978 241 Q CA 1.662 57.472 55.803 0.013 0.000 0.844 241 Q CB -0.124 28.623 28.738 0.014 0.000 0.898 241 Q HN 0.407 nan 8.270 nan 0.000 0.426 242 L N 0.181 121.410 121.223 0.011 0.000 2.012 242 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 242 L C 2.516 179.390 176.870 0.008 0.000 1.073 242 L CA 1.190 56.036 54.840 0.009 0.000 0.748 242 L CB -0.610 41.454 42.059 0.009 0.000 0.891 242 L HN 0.235 nan 8.230 nan 0.000 0.431 243 A N -0.487 122.338 122.820 0.009 0.000 1.929 243 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 243 A C 2.139 179.727 177.584 0.007 0.000 1.176 243 A CA 1.357 53.399 52.037 0.008 0.000 0.628 243 A CB -0.331 18.674 19.000 0.008 0.000 0.816 243 A HN 0.433 nan 8.150 nan 0.000 0.444 244 E N 0.290 120.495 120.200 0.008 0.000 2.072 244 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 244 E C 0.286 176.890 176.600 0.007 0.000 0.985 244 E CA 0.479 56.884 56.400 0.008 0.000 0.801 244 E CB -0.022 29.683 29.700 0.009 0.000 0.750 244 E HN 0.694 nan 8.360 nan 0.000 0.452 245 E N 1.362 121.566 120.200 0.007 0.000 2.390 245 E HA 0.104 4.454 4.350 -0.000 0.000 0.261 245 E C -2.157 174.447 176.600 0.006 0.000 1.076 245 E CA -1.550 54.853 56.400 0.006 0.000 0.905 245 E CB 0.447 30.151 29.700 0.006 0.000 0.984 245 E HN 0.011 nan 8.360 nan 0.000 0.427 257 S N 0.768 116.469 115.700 0.003 0.000 2.387 257 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 257 S C 1.889 176.490 174.600 0.002 0.000 1.035 257 S CA 2.008 60.209 58.200 0.001 0.000 1.014 257 S CB -0.034 63.167 63.200 0.001 0.000 0.836 257 S HN 0.450 nan 8.310 nan 0.000 0.466 258 A N 1.514 124.336 122.820 0.003 0.000 1.865 258 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 258 A C 2.115 179.702 177.584 0.005 0.000 1.191 258 A CA 1.767 53.806 52.037 0.004 0.000 0.623 258 A CB -0.843 18.160 19.000 0.005 0.000 0.826 258 A HN 0.654 nan 8.150 nan 0.000 0.444 259 I N -0.836 119.737 120.570 0.006 0.000 2.394 259 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 259 I C 2.669 178.790 176.117 0.007 0.000 1.136 259 I CA 0.843 62.148 61.300 0.008 0.000 1.425 259 I CB -0.441 37.565 38.000 0.009 0.000 1.079 259 I HN 0.331 nan 8.210 nan 0.000 0.425 260 Q N 0.429 120.231 119.800 0.004 0.000 2.020 260 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 260 Q C 2.471 178.471 176.000 -0.001 0.000 0.982 260 Q CA 1.975 57.779 55.803 0.002 0.000 0.838 260 Q CB -0.639 28.100 28.738 0.000 0.000 0.899 260 Q HN 0.397 nan 8.270 nan 0.000 0.423 261 S N 0.471 116.170 115.700 -0.002 0.000 2.387 261 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 261 S C 1.708 176.305 174.600 -0.005 0.000 1.035 261 S CA 1.097 59.295 58.200 -0.005 0.000 1.014 261 S CB 0.032 63.230 63.200 -0.003 0.000 0.836 261 S HN 0.243 nan 8.310 nan 0.000 0.466 262 E N 0.455 120.656 120.200 0.001 0.000 2.153 262 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 262 E C 2.184 178.786 176.600 0.004 0.000 0.988 262 E CA 1.031 57.434 56.400 0.005 0.000 0.811 262 E CB -0.427 29.280 29.700 0.013 0.000 0.746 262 E HN 0.463 nan 8.360 nan 0.000 0.466 263 V N 1.252 121.167 119.914 0.003 0.000 2.323 263 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 263 V C 2.469 178.554 176.094 -0.014 0.000 1.041 263 V CA 1.623 63.924 62.300 0.001 0.000 1.025 263 V CB -0.851 30.975 31.823 0.004 0.000 0.656 263 V HN 0.237 nan 8.190 nan 0.000 0.451 264 A N -0.085 122.725 122.820 -0.017 0.000 1.948 264 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 264 A C 2.328 179.885 177.584 -0.045 0.000 1.177 264 A CA 2.484 54.504 52.037 -0.028 0.000 0.636 264 A CB -0.573 18.413 19.000 -0.023 0.000 0.815 264 A HN 0.555 nan 8.150 nan 0.000 0.449 265 K N -0.446 119.930 120.400 -0.039 0.000 2.057 265 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 265 K C 1.735 178.274 176.600 -0.101 0.000 1.049 265 K CA 1.637 57.891 56.287 -0.054 0.000 0.931 265 K CB -0.228 32.255 32.500 -0.027 0.000 0.714 265 K HN 0.565 nan 8.250 nan 0.000 0.440 266 N N 0.502 119.155 118.700 -0.079 0.000 2.376 266 N HA -0.069 4.671 4.740 -0.000 0.000 0.177 266 N C 0.401 175.816 175.510 -0.158 0.000 1.024 266 N CA 0.402 53.374 53.050 -0.129 0.000 0.893 266 N CB 0.211 38.702 38.487 0.006 0.000 0.980 266 N HN 0.356 nan 8.380 nan 0.000 0.439 270 I N 1.179 121.550 120.570 -0.333 0.000 2.286 270 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 270 I C 2.389 178.470 176.117 -0.059 0.000 1.115 270 I CA 1.716 62.957 61.300 -0.098 0.000 1.392 270 I CB -0.003 37.982 38.000 -0.026 0.000 1.065 270 I HN 0.340 nan 8.210 nan 0.000 0.418 271 E N 1.490 121.640 120.200 -0.083 0.000 2.106 271 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 271 E C 1.994 178.557 176.600 -0.061 0.000 0.984 271 E CA 1.401 57.765 56.400 -0.060 0.000 0.806 271 E CB -0.108 29.557 29.700 -0.059 0.000 0.750 271 E HN 0.431 nan 8.360 nan 0.000 0.458 272 E N -0.013 120.139 120.200 -0.079 0.000 2.038 272 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 272 E C 1.697 178.267 176.600 -0.051 0.000 1.000 272 E CA 1.455 57.816 56.400 -0.065 0.000 0.803 272 E CB -0.040 29.619 29.700 -0.070 0.000 0.750 272 E HN 0.218 nan 8.360 nan 0.000 0.448 273 E N 0.242 120.430 120.200 -0.019 0.000 2.110 273 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 273 E C 2.300 178.882 176.600 -0.030 0.000 0.988 273 E CA 0.800 57.206 56.400 0.011 0.000 0.804 273 E CB -0.262 29.504 29.700 0.110 0.000 0.745 273 E HN 0.220 nan 8.360 nan 0.000 0.458 274 V N 1.650 121.549 119.914 -0.026 0.000 2.295 274 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 274 V C 2.410 178.464 176.094 -0.066 0.000 1.049 274 V CA 1.885 64.164 62.300 -0.034 0.000 1.024 274 V CB -0.500 31.310 31.823 -0.022 0.000 0.648 274 V HN 0.276 nan 8.190 nan 0.000 0.447 275 Q N -0.431 119.324 119.800 -0.074 0.000 2.167 275 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 275 Q C 2.329 178.236 176.000 -0.155 0.000 0.970 275 Q CA 1.313 57.062 55.803 -0.090 0.000 0.855 275 Q CB -0.211 28.485 28.738 -0.071 0.000 0.911 275 Q HN 0.557 nan 8.270 nan 0.000 0.438 276 K N 0.674 120.961 120.400 -0.189 0.000 2.044 276 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 276 K C 2.030 178.244 176.600 -0.644 0.000 1.049 276 K CA 1.267 57.340 56.287 -0.357 0.000 0.927 276 K CB -0.108 32.241 32.500 -0.251 0.000 0.713 276 K HN 0.097 nan 8.250 nan 0.000 0.443 277 L N 1.550 122.540 121.223 -0.388 0.000 2.044 277 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 277 L C 1.665 178.436 176.870 -0.165 0.000 1.075 277 L CA 1.731 56.399 54.840 -0.287 0.000 0.747 277 L CB -0.364 41.650 42.059 -0.075 0.000 0.903 277 L HN 0.031 nan 8.230 nan 0.000 0.435 278 K N -0.477 119.853 120.400 -0.117 0.000 2.218 278 K HA -0.251 4.069 4.320 -0.000 0.000 0.205 278 K C 2.242 178.809 176.600 -0.055 0.000 1.046 278 K CA 1.651 57.902 56.287 -0.061 0.000 0.933 278 K CB -0.245 32.224 32.500 -0.051 0.000 0.728 278 K HN 0.401 nan 8.250 nan 0.000 0.454 279 R N 0.056 120.486 120.500 -0.117 0.000 2.066 279 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 279 R C 1.935 178.272 176.300 0.062 0.000 1.122 279 R CA 0.755 56.822 56.100 -0.056 0.000 0.974 279 R CB -0.095 30.151 30.300 -0.091 0.000 0.871 279 R HN 0.067 nan 8.270 nan 0.000 0.435 280 Y N 1.413 121.716 120.300 0.004 0.000 2.040 280 Y HA -0.286 4.264 4.550 -0.000 0.000 0.275 280 Y C 2.249 178.151 175.900 0.004 0.000 1.171 280 Y CA 1.525 59.628 58.100 0.005 0.000 1.123 280 Y CB -0.914 37.557 38.460 0.018 0.000 0.963 280 Y HN 0.070 nan 8.280 nan 0.000 0.493 281 K N 0.122 120.627 120.400 0.175 0.000 2.281 281 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 281 K C 1.805 178.438 176.600 0.055 0.000 1.046 281 K CA 1.201 57.543 56.287 0.092 0.000 0.938 281 K CB -0.305 32.233 32.500 0.062 0.000 0.737 281 K HN 0.336 nan 8.250 nan 0.000 0.458 282 I N -0.056 120.546 120.570 0.053 0.000 2.512 282 I HA -0.128 4.042 4.170 -0.000 0.000 0.247 282 I C 1.770 177.909 176.117 0.036 0.000 1.094 282 I CA 0.667 61.987 61.300 0.033 0.000 1.427 282 I CB -0.007 38.004 38.000 0.019 0.000 1.149 282 I HN 0.125 nan 8.210 nan 0.000 0.438 283 E N 0.979 121.209 120.200 0.050 0.000 2.265 283 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 283 E C 1.780 178.390 176.600 0.016 0.000 0.996 283 E CA 0.674 57.096 56.400 0.037 0.000 0.832 283 E CB -0.134 29.599 29.700 0.056 0.000 0.756 283 E HN 0.344 nan 8.360 nan 0.000 0.491 284 N N 1.520 120.234 118.700 0.023 0.000 2.104 284 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 284 N C 1.851 177.338 175.510 -0.039 0.000 1.024 284 N CA 1.563 54.603 53.050 -0.018 0.000 0.853 284 N CB 0.027 38.506 38.487 -0.013 0.000 1.008 284 N HN 0.402 nan 8.380 nan 0.000 0.424 285 I N -2.115 118.459 120.570 0.008 0.000 2.494 285 I HA 0.070 4.240 4.170 -0.000 0.000 0.250 285 I C 2.074 178.229 176.117 0.063 0.000 1.112 285 I CA 0.270 61.612 61.300 0.070 0.000 1.438 285 I CB -0.461 37.626 38.000 0.145 0.000 1.111 285 I HN -0.142 nan 8.210 nan 0.000 0.431 286 R N 1.045 121.564 120.500 0.031 0.000 2.261 286 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 286 R C 2.250 178.538 176.300 -0.020 0.000 1.141 286 R CA 1.355 57.462 56.100 0.012 0.000 1.001 286 R CB -0.209 30.095 30.300 0.008 0.000 0.866 286 R HN 0.538 nan 8.270 nan 0.000 0.468 287 R N -0.249 120.226 120.500 -0.041 0.000 2.103 287 R HA 0.051 4.391 4.340 -0.000 0.000 0.212 287 R C 1.525 177.746 176.300 -0.132 0.000 1.107 287 R CA 0.365 56.422 56.100 -0.072 0.000 1.025 287 R CB 0.069 30.331 30.300 -0.064 0.000 0.929 287 R HN -0.084 nan 8.270 nan 0.000 0.456 288 K N 0.877 121.166 120.400 -0.184 0.000 2.665 288 K HA -0.007 4.313 4.320 -0.000 0.000 0.214 288 K C -0.562 175.682 176.600 -0.593 0.000 1.032 288 K CA 0.368 56.458 56.287 -0.330 0.000 1.198 288 K CB 0.161 32.454 32.500 -0.345 0.000 0.941 288 K HN 0.224 nan 8.250 nan 0.000 0.491 289 H N -0.234 118.687 119.070 -0.249 0.000 2.823 289 H HA 0.094 4.650 4.556 -0.000 0.000 0.222 289 H C -1.389 173.594 175.328 -0.575 0.000 1.414 289 H CA -0.340 55.444 56.048 -0.441 0.000 1.289 289 H CB 0.102 29.697 29.762 -0.278 0.000 1.970 289 H HN 0.244 nan 8.280 nan 0.000 0.517 290 N N 0.924 119.372 118.700 -0.420 0.000 2.424 290 N HA 0.089 4.829 4.740 -0.000 0.000 0.271 290 N C -0.413 174.907 175.510 -0.317 0.000 0.985 290 N CA -0.297 52.575 53.050 -0.297 0.000 0.921 290 N CB 0.883 39.294 38.487 -0.126 0.000 1.149 290 N HN 0.153 nan 8.380 nan 0.000 0.492 291 Y N 2.786 123.124 120.300 0.065 0.000 2.524 291 Y HA 0.132 4.682 4.550 -0.000 0.000 0.266 291 Y C 1.371 177.355 175.900 0.140 0.000 1.180 291 Y CA -0.350 57.804 58.100 0.090 0.000 1.244 291 Y CB 0.254 38.765 38.460 0.086 0.000 1.125 291 Y HN 0.592 nan 8.280 nan 0.000 0.524 292 L N 1.603 122.937 121.223 0.184 0.000 2.012 292 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 292 L C -0.588 176.376 176.870 0.155 0.000 1.073 292 L CA 1.940 56.867 54.840 0.145 0.000 0.748 292 L CB -1.441 40.667 42.059 0.082 0.000 0.891 292 L HN 0.045 nan 8.230 nan 0.000 0.431 293 P HA -0.213 nan 4.420 nan 0.000 0.218 293 P C 1.644 179.083 177.300 0.231 0.000 1.146 293 P CA 1.513 64.704 63.100 0.152 0.000 0.813 293 P CB -0.125 31.654 31.700 0.132 0.000 0.778 294 F N -0.862 119.144 119.950 0.093 0.000 2.094 294 F HA -0.012 4.515 4.527 -0.000 0.000 0.291 294 F C 1.372 177.207 175.800 0.057 0.000 1.109 294 F CA -0.002 58.047 58.000 0.082 0.000 1.221 294 F CB -0.178 38.890 39.000 0.113 0.000 1.014 294 F HN -0.292 nan 8.300 nan 0.000 0.473 298 L N 0.790 121.921 121.223 -0.153 0.000 2.187 298 L HA 0.206 4.546 4.340 -0.000 0.000 0.197 298 L C 1.805 178.618 176.870 -0.095 0.000 1.090 298 L CA 1.358 56.089 54.840 -0.182 0.000 0.781 298 L CB -0.242 41.669 42.059 -0.248 0.000 0.956 298 L HN 0.106 nan 8.230 nan 0.000 0.463 299 L N 0.180 121.364 121.223 -0.064 0.000 2.079 299 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 299 L C 2.653 179.506 176.870 -0.027 0.000 1.081 299 L CA 1.812 56.631 54.840 -0.035 0.000 0.752 299 L CB -0.827 41.221 42.059 -0.019 0.000 0.896 299 L HN 0.410 nan 8.230 nan 0.000 0.433 300 K N 0.612 120.996 120.400 -0.026 0.000 2.020 300 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 300 K C 1.369 177.956 176.600 -0.021 0.000 1.050 300 K CA 1.978 58.255 56.287 -0.018 0.000 0.929 300 K CB -0.195 32.298 32.500 -0.013 0.000 0.714 300 K HN 0.394 nan 8.250 nan 0.000 0.443 301 T N -0.764 113.772 114.554 -0.029 0.000 3.418 301 T HA 0.242 4.592 4.350 -0.000 0.000 0.239 301 T C 0.898 175.586 174.700 -0.021 0.000 0.905 301 T CA -0.298 61.787 62.100 -0.024 0.000 0.929 301 T CB 0.012 68.861 68.868 -0.031 0.000 1.121 301 T HN 0.237 nan 8.240 nan 0.000 0.608 302 L N -1.096 120.117 121.223 -0.016 0.000 3.515 302 L HA 0.402 4.741 4.340 -0.000 0.000 0.322 302 L C 2.267 179.137 176.870 -0.001 0.000 1.225 302 L CA 0.106 54.944 54.840 -0.004 0.000 1.104 302 L CB -0.102 41.949 42.059 -0.013 0.000 1.506 302 L HN 0.421 nan 8.230 nan 0.000 0.624 303 A N 0.482 123.294 122.820 -0.014 0.000 2.067 303 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 303 A C 1.824 179.378 177.584 -0.050 0.000 1.158 303 A CA 1.378 53.400 52.037 -0.025 0.000 0.661 303 A CB -0.111 18.874 19.000 -0.026 0.000 0.801 303 A HN 0.460 nan 8.150 nan 0.000 0.452 304 E N -1.289 118.884 120.200 -0.044 0.000 2.012 304 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 304 E C 1.772 178.236 176.600 -0.226 0.000 1.007 304 E CA 1.686 58.024 56.400 -0.103 0.000 0.816 304 E CB -0.144 29.550 29.700 -0.010 0.000 0.762 304 E HN 0.741 nan 8.360 nan 0.000 0.451 305 H N -1.399 117.665 119.070 -0.010 0.000 2.809 305 H HA 0.159 4.715 4.556 -0.000 0.000 0.150 305 H C 0.414 175.736 175.328 -0.010 0.000 1.073 305 H CA -0.025 56.017 56.048 -0.009 0.000 1.099 305 H CB 0.109 29.866 29.762 -0.009 0.000 1.078 305 H HN -0.047 nan 8.280 nan 0.000 0.337 306 Q N 3.009 122.900 119.800 0.153 0.000 3.026 306 Q HA 0.017 4.357 4.340 -0.000 0.000 0.258 306 Q C 0.961 176.984 176.000 0.037 0.000 1.388 306 Q CA -0.055 55.792 55.803 0.073 0.000 1.000 306 Q CB 0.218 28.979 28.738 0.038 0.000 1.634 306 Q HN 0.508 nan 8.270 nan 0.000 0.571 307 Q N 0.364 120.184 119.800 0.032 0.000 2.580 307 Q HA 0.048 4.388 4.340 -0.000 0.000 0.239 307 Q C 1.285 177.293 176.000 0.013 0.000 0.873 307 Q CA -0.037 55.775 55.803 0.015 0.000 0.951 307 Q CB -0.128 28.615 28.738 0.008 0.000 1.172 307 Q HN 0.462 nan 8.270 nan 0.000 0.616 308 L N 1.160 122.394 121.223 0.017 0.000 2.056 308 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 308 L C 2.563 179.441 176.870 0.014 0.000 1.078 308 L CA 1.122 55.970 54.840 0.014 0.000 0.749 308 L CB -0.376 41.693 42.059 0.016 0.000 0.901 308 L HN 0.205 nan 8.230 nan 0.000 0.433 309 I N -0.039 120.542 120.570 0.019 0.000 2.113 309 I HA -0.221 3.949 4.170 -0.000 0.000 0.238 309 I C 0.043 176.164 176.117 0.008 0.000 1.070 309 I CA 1.437 62.745 61.300 0.013 0.000 1.332 309 I CB -1.783 36.225 38.000 0.015 0.000 1.044 309 I HN 0.248 nan 8.210 nan 0.000 0.402 310 P HA -0.116 nan 4.420 nan 0.000 0.215 310 P C 0.910 178.212 177.300 0.003 0.000 1.153 310 P CA 0.736 63.838 63.100 0.003 0.000 0.853 310 P CB -0.076 31.625 31.700 0.002 0.000 0.788 311 L N 0.000 121.226 121.223 0.004 0.000 2.949 311 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 311 L CA 0.000 54.842 54.840 0.004 0.000 0.813 311 L CB 0.000 42.062 42.059 0.004 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502