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 1lk3_1_L DATA FIRST_RESID 1 DATA SEQUENCE DTVLTQPPAL TVSPGEKLTI ScKASESVTS RMHWYQQKPG QQPKLLIYKA DATA SEQUENCE SNLASGVPAR FSGSGSGTDF TLTIDPVEAD DTAIYFcQQS WNGPLTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS TEQLATGGAS VVcLMNNFYP RDISVKWKID DATA SEQUENCE GTERRDGVLD SVTDQDSKDS TYSMSSTLSL TKADYESHNL YTcEVVHKTS DATA SEQUENCE SSPVVKSFNR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 T N 0.646 115.215 114.554 0.026 0.000 2.779 2 T HA 0.406 4.756 4.350 -0.000 0.000 0.296 2 T C 0.266 174.986 174.700 0.032 0.000 0.938 2 T CA -0.317 61.804 62.100 0.035 0.000 1.119 2 T CB 0.516 69.407 68.868 0.037 0.000 0.891 2 T HN 0.084 nan 8.240 nan 0.000 0.526 3 V N 5.740 125.678 119.914 0.040 0.000 2.439 3 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 3 V C 0.132 176.254 176.094 0.047 0.000 1.039 3 V CA -0.752 61.575 62.300 0.045 0.000 0.913 3 V CB 1.143 32.995 31.823 0.047 0.000 0.983 3 V HN 0.703 nan 8.190 nan 0.000 0.460 4 L N 4.277 125.529 121.223 0.049 0.000 2.313 4 L HA 0.557 4.897 4.340 -0.000 0.000 0.283 4 L C -0.035 176.877 176.870 0.070 0.000 1.013 4 L CA -0.267 54.599 54.840 0.044 0.000 0.816 4 L CB 1.877 43.938 42.059 0.005 0.000 1.236 4 L HN 0.553 nan 8.230 nan 0.000 0.419 5 T N 2.978 117.579 114.554 0.079 0.000 2.772 5 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 5 T C -0.448 174.319 174.700 0.111 0.000 0.994 5 T CA -0.632 61.521 62.100 0.089 0.000 0.951 5 T CB 1.175 70.090 68.868 0.079 0.000 0.933 5 T HN 0.614 nan 8.240 nan 0.000 0.447 6 Q N 2.931 122.803 119.800 0.120 0.000 2.394 6 Q HA 0.641 4.981 4.340 -0.000 0.000 0.273 6 Q C -2.953 173.120 176.000 0.121 0.000 1.089 6 Q CA -2.631 53.264 55.803 0.152 0.000 0.812 6 Q CB 1.721 30.580 28.738 0.202 0.000 1.353 6 Q HN 0.237 nan 8.270 nan 0.000 0.438 7 P HA 0.039 nan 4.420 nan 0.000 0.268 7 P C -2.006 175.341 177.300 0.078 0.000 1.204 7 P CA -0.891 62.261 63.100 0.087 0.000 0.768 7 P CB 0.707 32.453 31.700 0.078 0.000 0.842 8 P HA -0.042 nan 4.420 nan 0.000 0.219 8 P C 0.225 177.555 177.300 0.049 0.000 1.150 8 P CA 1.373 64.503 63.100 0.050 0.000 0.814 8 P CB 0.343 32.069 31.700 0.045 0.000 0.787 9 A N -0.824 122.029 122.820 0.055 0.000 2.566 9 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 9 A C -1.548 176.072 177.584 0.059 0.000 1.059 9 A CA -0.546 51.527 52.037 0.061 0.000 0.691 9 A CB 0.792 19.826 19.000 0.056 0.000 1.282 9 A HN 0.006 nan 8.150 nan 0.000 0.401 10 L N 0.754 122.016 121.223 0.066 0.000 2.434 10 L HA 0.739 5.078 4.340 -0.000 0.000 0.260 10 L C -0.526 176.383 176.870 0.065 0.000 0.983 10 L CA -0.628 54.243 54.840 0.052 0.000 0.820 10 L CB 2.893 44.968 42.059 0.028 0.000 1.361 10 L HN 0.721 nan 8.230 nan 0.000 0.410 11 T N 1.520 116.110 114.554 0.060 0.000 2.861 11 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 11 T C -1.170 173.557 174.700 0.046 0.000 1.003 11 T CA -0.482 61.666 62.100 0.080 0.000 0.977 11 T CB 2.405 71.340 68.868 0.110 0.000 0.996 11 T HN 0.366 nan 8.240 nan 0.000 0.448 12 V N 1.904 121.839 119.914 0.034 0.000 3.204 12 V HA 0.700 4.820 4.120 -0.000 0.000 0.298 12 V C -1.109 174.978 176.094 -0.011 0.000 1.328 12 V CA -0.566 61.734 62.300 0.000 0.000 1.035 12 V CB 2.673 34.477 31.823 -0.031 0.000 1.095 12 V HN 0.922 nan 8.190 nan 0.000 0.442 13 S N 4.197 119.881 115.700 -0.027 0.000 2.654 13 S HA 0.658 5.128 4.470 -0.000 0.000 0.283 13 S C -2.775 171.793 174.600 -0.055 0.000 1.180 13 S CA -1.045 57.128 58.200 -0.045 0.000 1.021 13 S CB 1.557 64.733 63.200 -0.041 0.000 1.018 13 S HN 0.751 nan 8.310 nan 0.000 0.532 14 P HA 0.246 nan 4.420 nan 0.000 0.268 14 P C 0.932 178.196 177.300 -0.059 0.000 1.205 14 P CA 0.770 63.833 63.100 -0.062 0.000 0.771 14 P CB 0.243 31.907 31.700 -0.061 0.000 0.858 15 G N 0.829 109.590 108.800 -0.065 0.000 2.241 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 15 G C 0.314 175.174 174.900 -0.067 0.000 0.998 15 G CA -0.211 44.852 45.100 -0.062 0.000 0.621 15 G HN 0.516 nan 8.290 nan 0.000 0.519 16 E N 0.338 120.496 120.200 -0.069 0.000 2.359 16 E HA 0.473 4.823 4.350 -0.000 0.000 0.255 16 E C 0.186 176.731 176.600 -0.092 0.000 1.191 16 E CA -0.559 55.800 56.400 -0.069 0.000 0.952 16 E CB 0.885 30.551 29.700 -0.057 0.000 1.152 16 E HN 0.386 nan 8.360 nan 0.000 0.496 17 K N 1.304 121.651 120.400 -0.089 0.000 2.211 17 K HA 0.330 4.649 4.320 -0.000 0.000 0.275 17 K C -1.046 175.487 176.600 -0.113 0.000 1.024 17 K CA -0.491 55.731 56.287 -0.109 0.000 0.887 17 K CB 0.506 32.951 32.500 -0.092 0.000 1.084 17 K HN 0.206 nan 8.250 nan 0.000 0.463 18 L N 3.927 125.060 121.223 -0.150 0.000 2.341 18 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 18 L C -1.056 175.707 176.870 -0.179 0.000 1.005 18 L CA 0.077 54.825 54.840 -0.153 0.000 0.818 18 L CB 2.001 43.952 42.059 -0.180 0.000 1.259 18 L HN 0.808 nan 8.230 nan 0.000 0.418 19 T N 2.981 117.448 114.554 -0.145 0.000 2.861 19 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 19 T C -0.435 174.188 174.700 -0.129 0.000 1.003 19 T CA -0.505 61.504 62.100 -0.153 0.000 0.977 19 T CB 1.002 69.809 68.868 -0.101 0.000 0.996 19 T HN 0.490 nan 8.240 nan 0.000 0.448 20 I N 3.239 123.703 120.570 -0.176 0.000 2.406 20 I HA 0.424 4.593 4.170 -0.000 0.000 0.290 20 I C 0.529 176.682 176.117 0.060 0.000 0.999 20 I CA -0.909 60.347 61.300 -0.072 0.000 1.124 20 I CB 2.149 40.074 38.000 -0.124 0.000 1.289 20 I HN 0.902 nan 8.210 nan 0.000 0.441 21 S N 4.663 120.463 115.700 0.166 0.000 2.617 21 S HA 0.622 5.092 4.470 -0.000 0.000 0.283 21 S C -0.607 174.227 174.600 0.389 0.000 1.189 21 S CA -0.666 57.687 58.200 0.254 0.000 1.036 21 S CB 1.962 65.253 63.200 0.152 0.000 1.014 21 S HN 0.749 nan 8.310 nan 0.000 0.522 22 c N 2.317 121.172 118.600 0.424 0.000 2.551 22 c HA 0.716 5.286 4.570 -0.000 0.000 0.332 22 c C -0.892 173.363 174.090 0.275 0.000 1.139 22 c CA -0.527 55.982 56.329 0.301 0.000 1.328 22 c CB 0.495 43.085 42.510 0.134 0.000 1.903 22 c HN 1.109 nan 8.230 nan 0.000 0.459 23 K N 4.166 124.677 120.400 0.184 0.000 2.376 23 K HA 0.788 5.107 4.320 -0.000 0.000 0.257 23 K C -0.405 176.276 176.600 0.134 0.000 0.939 23 K CA -0.186 56.201 56.287 0.167 0.000 0.809 23 K CB 1.679 34.247 32.500 0.113 0.000 1.121 23 K HN 0.876 nan 8.250 nan 0.000 0.425 24 A N 1.806 124.720 122.820 0.156 0.000 2.303 24 A HA 0.263 4.583 4.320 -0.000 0.000 0.317 24 A C 0.846 178.484 177.584 0.090 0.000 1.149 24 A CA -0.358 51.745 52.037 0.110 0.000 0.822 24 A CB 0.931 20.007 19.000 0.127 0.000 1.131 24 A HN 0.897 nan 8.150 nan 0.000 0.493 25 S N 0.439 116.181 115.700 0.070 0.000 2.507 25 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 25 S C 0.428 175.066 174.600 0.063 0.000 0.988 25 S CA 0.963 59.199 58.200 0.060 0.000 0.944 25 S CB -0.527 62.703 63.200 0.051 0.000 0.762 25 S HN 0.882 nan 8.310 nan 0.000 0.526 26 E N -0.092 120.154 120.200 0.078 0.000 2.430 26 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 26 E C -1.159 175.509 176.600 0.113 0.000 1.003 26 E CA -0.988 55.464 56.400 0.086 0.000 0.801 26 E CB 0.945 30.697 29.700 0.088 0.000 1.313 26 E HN -0.049 nan 8.360 nan 0.000 0.459 27 S N -0.075 115.692 115.700 0.112 0.000 2.558 27 S HA 0.083 4.553 4.470 -0.000 0.000 0.288 27 S C 0.642 175.335 174.600 0.156 0.000 1.318 27 S CA 0.187 58.451 58.200 0.107 0.000 1.056 27 S CB 0.436 63.672 63.200 0.061 0.000 0.853 27 S HN 0.786 nan 8.310 nan 0.000 0.505 28 V N 1.925 121.890 119.914 0.085 0.000 3.166 28 V HA 0.295 4.414 4.120 -0.000 0.000 0.332 28 V C 0.922 176.794 176.094 -0.371 0.000 1.434 28 V CA 0.426 62.745 62.300 0.033 0.000 1.121 28 V CB -1.357 30.491 31.823 0.042 0.000 1.062 28 V HN 1.261 nan 8.190 nan 0.000 0.489 29 T N -0.040 114.251 114.554 -0.438 0.000 13.815 29 T HA -0.433 3.917 4.350 -0.000 0.000 0.419 29 T C 1.332 175.930 174.700 -0.170 0.000 1.441 29 T CA 3.031 64.848 62.100 -0.472 0.000 2.340 29 T CB -2.317 65.953 68.868 -0.996 0.000 2.774 29 T HN 1.915 nan 8.240 nan 0.000 0.428 30 S N 0.780 116.340 115.700 -0.234 0.000 2.539 30 S HA 0.326 4.796 4.470 -0.000 0.000 0.221 30 S C 0.882 175.416 174.600 -0.109 0.000 0.987 30 S CA -0.483 57.693 58.200 -0.041 0.000 0.929 30 S CB 0.167 63.339 63.200 -0.047 0.000 0.832 30 S HN 0.737 nan 8.310 nan 0.000 0.492 31 R N 1.711 122.098 120.500 -0.188 0.000 4.556 31 R HA 0.425 4.764 4.340 -0.000 0.000 0.197 31 R C -0.604 175.296 176.300 -0.667 0.000 1.791 31 R CA 0.044 56.006 56.100 -0.231 0.000 1.526 31 R CB -1.050 29.313 30.300 0.105 0.000 1.410 31 R HN 0.434 nan 8.270 nan 0.000 0.826 32 M N 0.673 119.706 119.600 -0.944 0.000 2.321 32 M HA 0.306 4.786 4.480 -0.000 0.000 0.315 32 M C -1.218 174.454 176.300 -1.048 0.000 1.052 32 M CA -0.662 53.953 55.300 -1.141 0.000 0.936 32 M CB 1.248 32.864 32.600 -1.639 0.000 1.639 32 M HN 0.420 nan 8.290 nan 0.000 0.433 33 H N 1.936 120.776 119.070 -0.384 0.000 2.797 33 H HA 0.725 5.281 4.556 -0.000 0.000 0.372 33 H C -1.809 173.281 175.328 -0.395 0.000 1.168 33 H CA -0.497 55.405 56.048 -0.243 0.000 1.163 33 H CB 1.342 31.017 29.762 -0.146 0.000 1.778 33 H HN 0.712 nan 8.280 nan 0.000 0.551 34 W N 0.888 122.162 121.300 -0.044 0.000 2.819 34 W HA 0.526 5.186 4.660 -0.000 0.000 0.337 34 W C -1.345 175.066 176.519 -0.179 0.000 1.077 34 W CA -0.589 56.779 57.345 0.038 0.000 1.226 34 W CB 1.182 30.706 29.460 0.108 0.000 1.419 34 W HN 0.447 nan 8.180 nan 0.000 0.502 35 Y N 0.886 121.487 120.300 0.503 0.000 2.536 35 Y HA 0.394 4.944 4.550 -0.000 0.000 0.347 35 Y C -0.158 175.919 175.900 0.294 0.000 1.000 35 Y CA -1.386 56.921 58.100 0.344 0.000 1.051 35 Y CB 2.289 40.934 38.460 0.309 0.000 1.259 35 Y HN 0.306 nan 8.280 nan 0.000 0.468 36 Q N 2.799 122.744 119.800 0.240 0.000 2.322 36 Q HA 0.365 4.705 4.340 -0.000 0.000 0.265 36 Q C -1.518 174.474 176.000 -0.014 0.000 0.985 36 Q CA -0.835 54.899 55.803 -0.114 0.000 0.849 36 Q CB 1.773 30.416 28.738 -0.158 0.000 1.274 36 Q HN 0.804 nan 8.270 nan 0.000 0.449 37 Q N 4.022 123.788 119.800 -0.057 0.000 2.320 37 Q HA 0.353 4.693 4.340 -0.000 0.000 0.268 37 Q C -1.387 174.598 176.000 -0.026 0.000 1.023 37 Q CA -0.512 55.313 55.803 0.036 0.000 0.744 37 Q CB 1.364 30.212 28.738 0.182 0.000 1.246 37 Q HN 0.518 nan 8.270 nan 0.000 0.462 38 K N 3.675 124.064 120.400 -0.018 0.000 2.098 38 K HA 0.440 4.760 4.320 -0.000 0.000 0.257 38 K C -2.332 174.273 176.600 0.009 0.000 0.999 38 K CA -1.925 54.356 56.287 -0.010 0.000 0.924 38 K CB 0.764 33.264 32.500 -0.000 0.000 1.028 38 K HN 0.485 nan 8.250 nan 0.000 0.466 39 P HA -0.074 nan 4.420 nan 0.000 0.264 39 P C 0.471 177.778 177.300 0.012 0.000 1.193 39 P CA 0.719 63.830 63.100 0.019 0.000 0.763 39 P CB 0.518 32.232 31.700 0.023 0.000 0.810 40 G N 2.145 110.952 108.800 0.011 0.000 2.179 40 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.260 40 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.260 40 G C 0.040 174.940 174.900 0.000 0.000 0.977 40 G CA -0.067 45.036 45.100 0.005 0.000 0.641 40 G HN 0.616 nan 8.290 nan 0.000 0.533 41 Q N -0.342 119.460 119.800 0.002 0.000 2.297 41 Q HA 0.596 4.936 4.340 -0.000 0.000 0.269 41 Q C -0.174 175.822 176.000 -0.007 0.000 1.051 41 Q CA -0.976 54.827 55.803 -0.001 0.000 0.869 41 Q CB 1.157 29.898 28.738 0.004 0.000 1.346 41 Q HN 0.234 nan 8.270 nan 0.000 0.457 42 Q N 0.928 120.720 119.800 -0.013 0.000 2.312 42 Q HA 0.331 4.671 4.340 -0.000 0.000 0.236 42 Q C -2.187 173.808 176.000 -0.009 0.000 0.965 42 Q CA -1.673 54.112 55.803 -0.030 0.000 0.894 42 Q CB 0.138 28.857 28.738 -0.031 0.000 1.225 42 Q HN 0.349 nan 8.270 nan 0.000 0.478 43 P HA 0.054 nan 4.420 nan 0.000 0.269 43 P C -0.724 176.657 177.300 0.134 0.000 1.209 43 P CA 0.192 63.318 63.100 0.043 0.000 0.776 43 P CB 0.475 32.111 31.700 -0.106 0.000 0.876 44 K N 2.907 123.429 120.400 0.204 0.000 2.376 44 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 44 K C -0.991 175.737 176.600 0.213 0.000 0.939 44 K CA -0.994 55.394 56.287 0.167 0.000 0.809 44 K CB 0.923 33.456 32.500 0.055 0.000 1.121 44 K HN 0.255 nan 8.250 nan 0.000 0.425 45 L N 5.642 126.949 121.223 0.140 0.000 2.455 45 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 45 L C 0.019 176.842 176.870 -0.077 0.000 1.174 45 L CA 0.568 55.335 54.840 -0.121 0.000 0.869 45 L CB 0.448 42.448 42.059 -0.098 0.000 1.130 45 L HN 0.891 nan 8.230 nan 0.000 0.474 46 L N 5.001 126.173 121.223 -0.084 0.000 2.435 46 L HA 0.321 4.660 4.340 -0.000 0.000 0.195 46 L C -0.063 176.827 176.870 0.033 0.000 1.072 46 L CA -0.033 54.764 54.840 -0.071 0.000 0.833 46 L CB 0.144 42.150 42.059 -0.089 0.000 1.081 46 L HN 0.428 nan 8.230 nan 0.000 0.485 47 I N 0.002 120.641 120.570 0.115 0.000 2.533 47 I HA 0.280 4.449 4.170 -0.000 0.000 0.290 47 I C -1.165 175.091 176.117 0.231 0.000 1.056 47 I CA -0.617 60.777 61.300 0.157 0.000 1.057 47 I CB 1.797 39.933 38.000 0.227 0.000 1.240 47 I HN 0.029 nan 8.210 nan 0.000 0.423 48 Y N 2.948 123.328 120.300 0.133 0.000 2.499 48 Y HA 0.571 5.121 4.550 -0.000 0.000 0.347 48 Y C 0.237 176.277 175.900 0.233 0.000 0.987 48 Y CA -1.577 56.664 58.100 0.234 0.000 1.044 48 Y CB 1.248 39.761 38.460 0.088 0.000 1.245 48 Y HN 0.564 nan 8.280 nan 0.000 0.461 49 K N 2.589 123.242 120.400 0.421 0.000 3.419 49 K HA -0.233 4.087 4.320 -0.000 0.000 0.272 49 K C 0.863 177.467 176.600 0.007 0.000 0.973 49 K CA 0.682 57.047 56.287 0.131 0.000 0.749 49 K CB -1.499 31.116 32.500 0.192 0.000 1.403 49 K HN 1.493 nan 8.250 nan 0.000 0.456 50 A N -1.168 121.650 122.820 -0.003 0.000 2.621 50 A HA -0.392 3.928 4.320 -0.000 0.000 0.235 50 A C 1.288 178.958 177.584 0.142 0.000 0.477 50 A CA 2.891 55.015 52.037 0.144 0.000 1.115 50 A CB -1.794 17.368 19.000 0.270 0.000 1.400 50 A HN 1.298 nan 8.150 nan 0.000 0.691 51 S N -1.408 114.301 115.700 0.016 0.000 2.893 51 S HA 0.302 4.771 4.470 -0.000 0.000 0.258 51 S C -0.200 174.325 174.600 -0.125 0.000 1.034 51 S CA 0.144 58.330 58.200 -0.024 0.000 1.167 51 S CB -0.120 63.075 63.200 -0.009 0.000 1.137 51 S HN 0.625 nan 8.310 nan 0.000 0.650 52 N N 2.142 120.658 118.700 -0.307 0.000 2.438 52 N HA 0.369 5.109 4.740 -0.000 0.000 0.282 52 N C -1.236 174.045 175.510 -0.383 0.000 1.037 52 N CA -0.455 52.295 53.050 -0.499 0.000 0.942 52 N CB 1.811 39.604 38.487 -1.158 0.000 1.136 52 N HN 0.254 nan 8.380 nan 0.000 0.481 53 L N 2.296 123.436 121.223 -0.138 0.000 2.319 53 L HA 0.314 4.654 4.340 -0.000 0.000 0.280 53 L C 0.279 177.229 176.870 0.133 0.000 1.099 53 L CA -0.330 54.516 54.840 0.011 0.000 0.828 53 L CB 0.309 42.392 42.059 0.041 0.000 1.150 53 L HN 0.598 nan 8.230 nan 0.000 0.442 54 A N 3.829 126.761 122.820 0.186 0.000 2.462 54 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 54 A C 0.490 178.147 177.584 0.122 0.000 1.076 54 A CA 0.139 52.313 52.037 0.229 0.000 0.773 54 A CB -0.232 18.850 19.000 0.137 0.000 1.010 54 A HN 0.936 nan 8.150 nan 0.000 0.493 55 S N 1.472 117.233 115.700 0.103 0.000 2.558 55 S HA 0.429 4.899 4.470 -0.000 0.000 0.288 55 S C 1.260 175.885 174.600 0.042 0.000 1.318 55 S CA 0.168 58.406 58.200 0.064 0.000 1.056 55 S CB 0.643 63.870 63.200 0.046 0.000 0.853 55 S HN 2.538 nan 8.310 nan 0.000 0.505 56 G N 0.991 109.815 108.800 0.039 0.000 2.225 56 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 56 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 56 G C 0.039 174.958 174.900 0.031 0.000 0.988 56 G CA -0.027 45.091 45.100 0.031 0.000 0.625 56 G HN 1.181 nan 8.290 nan 0.000 0.527 57 V N 3.709 123.642 119.914 0.032 0.000 2.465 57 V HA 0.488 4.607 4.120 -0.000 0.000 0.279 57 V C -1.056 175.100 176.094 0.103 0.000 1.045 57 V CA -1.321 60.991 62.300 0.019 0.000 0.938 57 V CB 1.391 33.187 31.823 -0.045 0.000 0.986 57 V HN 0.270 nan 8.190 nan 0.000 0.467 58 P HA 0.101 nan 4.420 nan 0.000 0.269 58 P C 0.456 177.900 177.300 0.239 0.000 1.209 58 P CA -0.155 63.074 63.100 0.215 0.000 0.776 58 P CB 0.993 32.840 31.700 0.245 0.000 0.876 59 A N 3.604 126.498 122.820 0.125 0.000 2.178 59 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 59 A C 2.040 179.647 177.584 0.039 0.000 1.157 59 A CA 0.918 53.003 52.037 0.080 0.000 0.689 59 A CB -0.779 18.244 19.000 0.039 0.000 0.787 59 A HN 0.535 nan 8.150 nan 0.000 0.465 60 R N -1.565 118.936 120.500 0.002 0.000 2.193 60 R HA -0.027 4.312 4.340 -0.000 0.000 0.229 60 R C -0.532 175.598 176.300 -0.283 0.000 1.110 60 R CA 0.432 56.432 56.100 -0.167 0.000 0.988 60 R CB -0.244 29.884 30.300 -0.287 0.000 0.871 60 R HN 0.501 nan 8.270 nan 0.000 0.458 61 F N 0.787 120.713 119.950 -0.040 0.000 2.408 61 F HA 0.212 4.739 4.527 -0.000 0.000 0.344 61 F C 0.636 176.393 175.800 -0.071 0.000 1.112 61 F CA -0.396 57.566 58.000 -0.063 0.000 1.096 61 F CB 1.540 40.525 39.000 -0.024 0.000 1.129 61 F HN -0.105 nan 8.300 nan 0.000 0.486 62 S N 1.230 116.955 115.700 0.041 0.000 2.596 62 S HA 0.955 5.425 4.470 -0.000 0.000 0.270 62 S C -0.763 173.797 174.600 -0.067 0.000 1.155 62 S CA -0.800 57.395 58.200 -0.008 0.000 0.827 62 S CB 1.795 64.974 63.200 -0.035 0.000 1.130 62 S HN 0.959 nan 8.310 nan 0.000 0.467 63 G N -0.037 108.739 108.800 -0.040 0.000 2.660 63 G HA2 0.781 4.741 3.960 -0.000 0.000 0.294 63 G HA3 0.781 4.741 3.960 -0.000 0.000 0.294 63 G C -0.927 173.998 174.900 0.041 0.000 1.369 63 G CA -0.298 44.785 45.100 -0.027 0.000 0.912 63 G HN 1.715 nan 8.290 nan 0.000 0.479 64 S N -1.310 114.449 115.700 0.098 0.000 2.625 64 S HA 0.963 5.432 4.470 -0.000 0.000 0.271 64 S C -0.099 174.580 174.600 0.132 0.000 1.161 64 S CA 0.147 58.397 58.200 0.083 0.000 0.820 64 S CB 1.660 64.867 63.200 0.011 0.000 1.137 64 S HN 2.749 nan 8.310 nan 0.000 0.470 65 G N 0.036 108.841 108.800 0.009 0.000 2.440 65 G HA2 0.469 4.429 3.960 -0.000 0.000 0.684 65 G HA3 0.469 4.429 3.960 -0.000 0.000 0.684 65 G C -0.619 174.100 174.900 -0.302 0.000 1.309 65 G CA 0.045 44.998 45.100 -0.246 0.000 0.931 65 G HN 2.400 nan 8.290 nan 0.000 0.612 66 S N -1.079 114.205 115.700 -0.695 0.000 2.595 66 S HA 0.969 5.439 4.470 -0.000 0.000 0.270 66 S C 1.025 175.348 174.600 -0.463 0.000 1.145 66 S CA 0.694 58.685 58.200 -0.348 0.000 0.825 66 S CB 1.292 64.407 63.200 -0.141 0.000 1.107 66 S HN 3.096 nan 8.310 nan 0.000 0.461 67 G N 1.560 110.291 108.800 -0.115 0.000 2.950 67 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.299 67 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.299 67 G C 0.892 175.819 174.900 0.044 0.000 1.310 67 G CA 1.552 46.606 45.100 -0.076 0.000 0.994 67 G HN 2.258 nan 8.290 nan 0.000 0.575 68 T N -2.275 112.235 114.554 -0.073 0.000 2.975 68 T HA 0.392 4.742 4.350 -0.000 0.000 0.257 68 T C 0.091 174.791 174.700 0.000 0.000 1.003 68 T CA 1.045 63.188 62.100 0.072 0.000 0.932 68 T CB 0.636 69.529 68.868 0.043 0.000 1.087 68 T HN 0.532 nan 8.240 nan 0.000 0.512 69 D N 1.045 121.226 120.400 -0.365 0.000 2.408 69 D HA 0.554 5.194 4.640 -0.000 0.000 0.243 69 D C -1.330 174.581 176.300 -0.648 0.000 1.075 69 D CA -0.271 53.559 54.000 -0.284 0.000 0.832 69 D CB 1.642 42.340 40.800 -0.170 0.000 1.162 69 D HN 0.214 nan 8.370 nan 0.000 0.515 70 F N 0.018 120.032 119.950 0.106 0.000 2.620 70 F HA 0.503 5.029 4.527 -0.000 0.000 0.320 70 F C 0.366 176.325 175.800 0.265 0.000 1.069 70 F CA -0.582 57.529 58.000 0.186 0.000 0.953 70 F CB 2.430 41.572 39.000 0.237 0.000 1.322 70 F HN -0.049 nan 8.300 nan 0.000 0.479 71 T N 2.264 117.068 114.554 0.416 0.000 2.993 71 T HA 0.517 4.867 4.350 -0.000 0.000 0.312 71 T C -1.823 172.797 174.700 -0.133 0.000 1.115 71 T CA -0.481 61.712 62.100 0.155 0.000 1.027 71 T CB 1.964 70.850 68.868 0.030 0.000 1.116 71 T HN 0.496 nan 8.240 nan 0.000 0.464 72 L N 2.685 123.542 121.223 -0.610 0.000 2.307 72 L HA 0.796 5.136 4.340 -0.000 0.000 0.284 72 L C -0.552 176.030 176.870 -0.479 0.000 1.023 72 L CA 0.264 54.549 54.840 -0.925 0.000 0.810 72 L CB 1.571 42.601 42.059 -1.714 0.000 1.231 72 L HN 0.670 nan 8.230 nan 0.000 0.423 73 T N 6.308 120.668 114.554 -0.323 0.000 2.824 73 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 73 T C -0.413 174.123 174.700 -0.274 0.000 0.993 73 T CA -0.170 61.778 62.100 -0.252 0.000 0.967 73 T CB 1.048 69.811 68.868 -0.174 0.000 0.960 73 T HN 0.440 nan 8.240 nan 0.000 0.441 74 I N 3.105 123.476 120.570 -0.333 0.000 2.411 74 I HA 0.447 4.617 4.170 -0.000 0.000 0.284 74 I C -0.848 175.064 176.117 -0.341 0.000 1.012 74 I CA -0.607 60.403 61.300 -0.483 0.000 1.119 74 I CB 1.464 39.124 38.000 -0.566 0.000 1.261 74 I HN 0.507 nan 8.210 nan 0.000 0.448 75 D N 8.915 129.132 120.400 -0.305 0.000 2.616 75 D HA 0.370 5.010 4.640 -0.000 0.000 0.238 75 D C -2.677 173.520 176.300 -0.173 0.000 1.354 75 D CA -1.212 52.667 54.000 -0.202 0.000 0.970 75 D CB 2.512 43.221 40.800 -0.151 0.000 1.369 75 D HN 0.161 nan 8.370 nan 0.000 0.585 76 P HA 0.276 nan 4.420 nan 0.000 0.281 76 P C -0.323 176.865 177.300 -0.187 0.000 1.249 76 P CA -0.639 62.374 63.100 -0.145 0.000 0.810 76 P CB 1.637 33.276 31.700 -0.101 0.000 1.008 77 V N 1.624 121.434 119.914 -0.173 0.000 2.953 77 V HA 0.305 4.425 4.120 -0.000 0.000 0.304 77 V C 0.271 176.300 176.094 -0.108 0.000 1.073 77 V CA -0.030 62.166 62.300 -0.173 0.000 1.064 77 V CB 0.857 32.589 31.823 -0.152 0.000 1.047 77 V HN 0.884 nan 8.190 nan 0.000 0.478 78 E N 3.616 123.772 120.200 -0.074 0.000 2.433 78 E HA 0.663 5.013 4.350 -0.000 0.000 0.273 78 E C 0.467 177.056 176.600 -0.019 0.000 0.950 78 E CA -0.278 56.096 56.400 -0.043 0.000 0.796 78 E CB 1.692 31.374 29.700 -0.030 0.000 1.330 78 E HN 0.639 nan 8.360 nan 0.000 0.455 79 A N 1.418 124.222 122.820 -0.026 0.000 1.917 79 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 79 A C 1.517 179.102 177.584 0.001 0.000 1.182 79 A CA 2.308 54.329 52.037 -0.028 0.000 0.633 79 A CB -1.064 17.908 19.000 -0.047 0.000 0.819 79 A HN 0.764 nan 8.150 nan 0.000 0.448 80 D N -0.612 119.800 120.400 0.021 0.000 2.338 80 D HA -0.006 4.633 4.640 -0.000 0.000 0.239 80 D C 0.122 176.482 176.300 0.100 0.000 1.095 80 D CA 0.513 54.540 54.000 0.045 0.000 0.888 80 D CB -0.373 40.452 40.800 0.041 0.000 0.899 80 D HN 0.316 nan 8.370 nan 0.000 0.525 81 D N -0.084 120.390 120.400 0.125 0.000 2.340 81 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 81 D C 0.332 176.787 176.300 0.259 0.000 1.039 81 D CA 0.316 54.460 54.000 0.240 0.000 0.866 81 D CB -0.124 40.799 40.800 0.205 0.000 0.913 81 D HN 0.162 nan 8.370 nan 0.000 0.523 82 T N 0.401 115.041 114.554 0.145 0.000 2.867 82 T HA 0.406 4.755 4.350 -0.000 0.000 0.297 82 T C -0.139 174.635 174.700 0.123 0.000 0.989 82 T CA 0.086 62.267 62.100 0.135 0.000 1.159 82 T CB 0.162 69.064 68.868 0.056 0.000 0.928 82 T HN 0.182 nan 8.240 nan 0.000 0.538 83 A N 4.778 127.683 122.820 0.142 0.000 2.375 83 A HA 0.581 4.901 4.320 -0.000 0.000 0.299 83 A C -1.605 175.951 177.584 -0.048 0.000 1.044 83 A CA -0.861 51.169 52.037 -0.012 0.000 0.585 83 A CB 0.524 19.418 19.000 -0.177 0.000 1.438 83 A HN 0.753 nan 8.150 nan 0.000 0.574 84 I N 0.506 120.961 120.570 -0.192 0.000 2.404 84 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 84 I C -1.385 174.472 176.117 -0.432 0.000 0.992 84 I CA -0.430 60.736 61.300 -0.223 0.000 1.149 84 I CB 1.468 39.314 38.000 -0.257 0.000 1.315 84 I HN 0.574 nan 8.210 nan 0.000 0.446 85 Y N 5.376 125.610 120.300 -0.109 0.000 2.352 85 Y HA 0.525 5.074 4.550 -0.000 0.000 0.339 85 Y C -0.547 175.380 175.900 0.044 0.000 0.992 85 Y CA -0.534 57.634 58.100 0.113 0.000 1.100 85 Y CB 1.331 39.926 38.460 0.226 0.000 1.192 85 Y HN 0.281 nan 8.280 nan 0.000 0.458 86 F N 2.128 122.365 119.950 0.478 0.000 2.508 86 F HA 0.589 5.116 4.527 -0.000 0.000 0.325 86 F C -0.056 175.933 175.800 0.315 0.000 1.090 86 F CA -1.148 57.084 58.000 0.386 0.000 0.945 86 F CB 1.182 40.380 39.000 0.331 0.000 1.156 86 F HN 0.502 nan 8.300 nan 0.000 0.463 87 c N 1.609 120.282 118.600 0.121 0.000 2.365 87 c HA 0.834 5.404 4.570 -0.000 0.000 0.349 87 c C -0.592 173.418 174.090 -0.133 0.000 1.191 87 c CA -0.653 55.353 56.329 -0.538 0.000 2.114 87 c CB 1.352 43.187 42.510 -1.126 0.000 2.367 87 c HN 0.868 nan 8.230 nan 0.000 0.530 88 Q N 1.436 121.062 119.800 -0.290 0.000 2.320 88 Q HA 0.479 4.818 4.340 -0.000 0.000 0.272 88 Q C -1.666 174.133 176.000 -0.335 0.000 1.023 88 Q CA -0.041 55.548 55.803 -0.357 0.000 0.855 88 Q CB 2.407 30.855 28.738 -0.482 0.000 1.367 88 Q HN 0.998 nan 8.270 nan 0.000 0.406 89 Q N 0.548 120.168 119.800 -0.300 0.000 2.301 89 Q HA 0.634 4.974 4.340 -0.000 0.000 0.267 89 Q C -0.415 175.548 176.000 -0.062 0.000 1.035 89 Q CA -0.380 55.292 55.803 -0.218 0.000 0.856 89 Q CB 1.956 30.590 28.738 -0.174 0.000 1.337 89 Q HN 0.562 nan 8.270 nan 0.000 0.450 90 S N 0.055 115.801 115.700 0.076 0.000 2.733 90 S HA 0.075 4.544 4.470 -0.000 0.000 0.247 90 S C 0.292 174.999 174.600 0.179 0.000 1.043 90 S CA -0.710 57.569 58.200 0.132 0.000 1.066 90 S CB -0.369 62.965 63.200 0.224 0.000 1.045 90 S HN 0.768 nan 8.310 nan 0.000 0.586 91 W N 2.982 124.268 121.300 -0.023 0.000 2.418 91 W HA 0.181 4.841 4.660 -0.000 0.000 0.292 91 W C -0.739 175.775 176.519 -0.009 0.000 1.213 91 W CA 0.366 57.705 57.345 -0.009 0.000 1.283 91 W CB 0.104 29.557 29.460 -0.011 0.000 1.119 91 W HN 0.257 nan 8.180 nan 0.000 0.542 92 N N -0.275 118.428 118.700 0.005 0.000 2.335 92 N HA 0.316 5.055 4.740 -0.000 0.000 0.304 92 N C -0.276 175.198 175.510 -0.059 0.000 1.135 92 N CA -0.275 52.725 53.050 -0.084 0.000 0.817 92 N CB 1.498 39.986 38.487 0.001 0.000 1.294 92 N HN -0.174 nan 8.380 nan 0.000 0.497 93 G N 0.807 109.563 108.800 -0.074 0.000 2.367 93 G HA2 0.532 4.492 3.960 -0.000 0.000 0.314 93 G HA3 0.532 4.492 3.960 -0.000 0.000 0.314 93 G C -2.120 172.761 174.900 -0.031 0.000 1.130 93 G CA -0.740 44.328 45.100 -0.052 0.000 0.864 93 G HN 0.335 nan 8.290 nan 0.000 0.486 94 P HA 0.295 nan 4.420 nan 0.000 0.276 94 P C 0.102 177.386 177.300 -0.025 0.000 1.261 94 P CA -0.636 62.453 63.100 -0.018 0.000 0.800 94 P CB 1.216 32.914 31.700 -0.003 0.000 1.066 95 L N 0.764 121.966 121.223 -0.035 0.000 2.485 95 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 95 L C 1.058 177.881 176.870 -0.078 0.000 1.207 95 L CA 0.456 55.248 54.840 -0.080 0.000 0.855 95 L CB -0.170 41.826 42.059 -0.105 0.000 1.114 95 L HN 0.582 nan 8.230 nan 0.000 0.485 96 T N -0.926 113.541 114.554 -0.144 0.000 2.896 96 T HA 0.684 5.034 4.350 -0.000 0.000 0.297 96 T C -0.736 173.851 174.700 -0.188 0.000 1.108 96 T CA -0.759 61.309 62.100 -0.053 0.000 1.004 96 T CB 1.640 70.511 68.868 0.005 0.000 1.159 96 T HN 0.178 nan 8.240 nan 0.000 0.499 97 F N -0.015 119.923 119.950 -0.020 0.000 2.538 97 F HA 0.706 5.233 4.527 -0.000 0.000 0.325 97 F C 1.226 177.059 175.800 0.055 0.000 1.066 97 F CA -0.743 57.257 58.000 0.000 0.000 0.946 97 F CB 1.866 40.833 39.000 -0.055 0.000 1.199 97 F HN 1.016 nan 8.300 nan 0.000 0.473 98 G N 0.055 109.037 108.800 0.305 0.000 2.651 98 G HA2 0.394 4.354 3.960 -0.000 0.000 0.260 98 G HA3 0.394 4.354 3.960 -0.000 0.000 0.260 98 G C 0.578 175.675 174.900 0.328 0.000 1.216 98 G CA -0.119 45.120 45.100 0.231 0.000 0.913 98 G HN 0.882 nan 8.290 nan 0.000 0.535 99 A N -1.018 121.937 122.820 0.225 0.000 2.206 99 A HA 0.525 4.845 4.320 -0.000 0.000 0.211 99 A C 1.429 179.117 177.584 0.173 0.000 1.158 99 A CA 1.359 53.525 52.037 0.215 0.000 0.761 99 A CB -0.875 18.203 19.000 0.129 0.000 0.801 99 A HN 2.544 nan 8.150 nan 0.000 0.473 100 G N -2.171 106.658 108.800 0.048 0.000 2.788 100 G HA2 0.095 4.055 3.960 -0.000 0.000 0.686 100 G HA3 0.095 4.055 3.960 -0.000 0.000 0.686 100 G C -0.517 174.286 174.900 -0.162 0.000 1.147 100 G CA -0.357 44.480 45.100 -0.439 0.000 0.755 100 G HN 0.579 nan 8.290 nan 0.000 0.634 101 T N 2.209 116.698 114.554 -0.108 0.000 2.815 101 T HA 0.491 4.840 4.350 -0.000 0.000 0.289 101 T C 0.377 175.118 174.700 0.069 0.000 1.000 101 T CA -0.531 61.599 62.100 0.049 0.000 0.958 101 T CB 1.392 70.355 68.868 0.157 0.000 0.944 101 T HN 0.731 nan 8.240 nan 0.000 0.442 102 K N 3.529 123.960 120.400 0.051 0.000 2.297 102 K HA 0.410 4.729 4.320 -0.000 0.000 0.286 102 K C -0.665 176.020 176.600 0.141 0.000 1.053 102 K CA -0.698 55.639 56.287 0.083 0.000 0.940 102 K CB 0.383 32.920 32.500 0.062 0.000 1.019 102 K HN 0.324 nan 8.250 nan 0.000 0.475 103 L N 4.386 125.732 121.223 0.206 0.000 2.265 103 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 103 L C -0.734 176.234 176.870 0.164 0.000 1.033 103 L CA 0.094 55.049 54.840 0.191 0.000 0.814 103 L CB 1.242 43.465 42.059 0.273 0.000 1.203 103 L HN 0.754 nan 8.230 nan 0.000 0.423 104 E N 5.039 125.325 120.200 0.145 0.000 2.179 104 E HA 0.366 4.715 4.350 -0.000 0.000 0.275 104 E C -1.542 175.134 176.600 0.127 0.000 0.945 104 E CA -0.819 55.685 56.400 0.174 0.000 0.792 104 E CB 1.173 31.018 29.700 0.241 0.000 1.125 104 E HN 0.532 nan 8.360 nan 0.000 0.397 105 L N 4.618 125.894 121.223 0.089 0.000 2.265 105 L HA 0.322 4.662 4.340 -0.000 0.000 0.289 105 L C 0.228 177.064 176.870 -0.057 0.000 1.033 105 L CA -0.295 54.549 54.840 0.006 0.000 0.814 105 L CB 1.094 43.129 42.059 -0.041 0.000 1.203 105 L HN 0.656 nan 8.230 nan 0.000 0.423 106 K N 4.898 125.267 120.400 -0.051 0.000 2.295 106 K HA 0.414 4.733 4.320 -0.000 0.000 0.270 106 K C -0.174 176.222 176.600 -0.340 0.000 1.011 106 K CA -0.282 55.919 56.287 -0.143 0.000 0.953 106 K CB 0.957 33.468 32.500 0.017 0.000 0.956 106 K HN 0.763 nan 8.250 nan 0.000 0.477 107 R N 1.310 121.428 120.500 -0.636 0.000 2.795 107 R HA 0.585 4.925 4.340 -0.000 0.000 0.268 107 R C -1.374 174.763 176.300 -0.273 0.000 1.041 107 R CA -1.067 54.774 56.100 -0.431 0.000 0.927 107 R CB 0.652 30.668 30.300 -0.474 0.000 1.235 107 R HN 0.489 nan 8.270 nan 0.000 0.463 108 A N 1.072 123.826 122.820 -0.110 0.000 2.483 108 A HA 0.175 4.494 4.320 -0.000 0.000 0.238 108 A C -0.530 177.125 177.584 0.118 0.000 1.070 108 A CA -0.124 51.921 52.037 0.015 0.000 0.770 108 A CB -0.172 18.837 19.000 0.015 0.000 1.008 108 A HN 0.660 nan 8.150 nan 0.000 0.497 109 D N 0.495 121.017 120.400 0.204 0.000 2.506 109 D HA 0.386 5.025 4.640 -0.000 0.000 0.234 109 D C 0.153 176.606 176.300 0.256 0.000 1.143 109 D CA 1.639 55.822 54.000 0.304 0.000 0.871 109 D CB 0.697 41.631 40.800 0.223 0.000 1.190 109 D HN 0.753 nan 8.370 nan 0.000 0.459 110 A N 1.175 124.195 122.820 0.333 0.000 2.381 110 A HA 0.666 4.986 4.320 -0.000 0.000 0.299 110 A C -0.340 177.370 177.584 0.210 0.000 1.049 110 A CA -0.684 51.491 52.037 0.229 0.000 0.715 110 A CB 1.433 20.549 19.000 0.193 0.000 1.222 110 A HN 0.549 nan 8.150 nan 0.000 0.428 111 A N 3.910 126.810 122.820 0.132 0.000 2.371 111 A HA 0.718 5.038 4.320 -0.000 0.000 0.257 111 A C -2.212 175.376 177.584 0.007 0.000 1.089 111 A CA -1.268 50.798 52.037 0.048 0.000 0.794 111 A CB -0.286 18.751 19.000 0.060 0.000 1.029 111 A HN 0.612 nan 8.150 nan 0.000 0.488 112 P HA 0.177 nan 4.420 nan 0.000 0.275 112 P C -0.501 176.807 177.300 0.013 0.000 1.227 112 P CA 0.061 63.155 63.100 -0.009 0.000 0.781 112 P CB 0.694 32.268 31.700 -0.210 0.000 0.906 113 T N 2.317 116.908 114.554 0.060 0.000 2.728 113 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 113 T C 0.178 174.897 174.700 0.032 0.000 0.940 113 T CA -0.248 61.876 62.100 0.039 0.000 1.013 113 T CB 0.176 69.076 68.868 0.053 0.000 0.912 113 T HN 0.087 nan 8.240 nan 0.000 0.484 114 V N 4.024 123.934 119.914 -0.007 0.000 2.439 114 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 114 V C 0.118 176.183 176.094 -0.049 0.000 1.039 114 V CA -0.576 61.706 62.300 -0.030 0.000 0.913 114 V CB 1.542 33.321 31.823 -0.073 0.000 0.983 114 V HN 0.927 nan 8.190 nan 0.000 0.460 115 S N 5.235 120.902 115.700 -0.056 0.000 2.571 115 S HA 0.662 5.131 4.470 -0.000 0.000 0.284 115 S C -0.639 173.762 174.600 -0.332 0.000 1.128 115 S CA -0.409 57.667 58.200 -0.207 0.000 0.970 115 S CB 1.920 65.021 63.200 -0.165 0.000 1.039 115 S HN 0.686 nan 8.310 nan 0.000 0.485 116 I N 2.822 123.130 120.570 -0.436 0.000 2.493 116 I HA 0.684 4.853 4.170 -0.000 0.000 0.298 116 I C -1.855 173.954 176.117 -0.513 0.000 0.998 116 I CA -1.061 60.109 61.300 -0.216 0.000 1.137 116 I CB 0.877 38.942 38.000 0.109 0.000 1.310 116 I HN 0.561 nan 8.210 nan 0.000 0.445 117 F N 6.643 126.704 119.950 0.185 0.000 2.547 117 F HA 0.570 5.097 4.527 -0.000 0.000 0.316 117 F C -2.367 173.335 175.800 -0.163 0.000 1.121 117 F CA -2.165 55.824 58.000 -0.018 0.000 0.911 117 F CB 1.414 40.410 39.000 -0.006 0.000 1.179 117 F HN 0.254 nan 8.300 nan 0.000 0.443 118 P HA 0.292 nan 4.420 nan 0.000 0.276 118 P C -2.599 174.528 177.300 -0.289 0.000 1.261 118 P CA -1.305 61.401 63.100 -0.656 0.000 0.800 118 P CB 0.225 31.349 31.700 -0.961 0.000 1.066 119 P HA 0.089 nan 4.420 nan 0.000 0.272 119 P C -0.296 176.867 177.300 -0.228 0.000 1.223 119 P CA -0.070 62.831 63.100 -0.332 0.000 0.784 119 P CB 0.217 31.571 31.700 -0.577 0.000 0.923 120 S N 0.082 115.687 115.700 -0.160 0.000 2.601 120 S HA 0.142 4.611 4.470 -0.000 0.000 0.271 120 S C 1.104 175.650 174.600 -0.089 0.000 1.305 120 S CA -0.214 57.922 58.200 -0.108 0.000 1.022 120 S CB 0.222 63.370 63.200 -0.086 0.000 0.940 120 S HN 0.397 nan 8.310 nan 0.000 0.525 121 T N 1.032 115.552 114.554 -0.057 0.000 2.833 121 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 121 T C 1.592 176.271 174.700 -0.035 0.000 1.054 121 T CA 1.493 63.573 62.100 -0.033 0.000 1.135 121 T CB -0.407 68.451 68.868 -0.016 0.000 0.869 121 T HN 0.793 nan 8.240 nan 0.000 0.466 122 E N 0.874 121.049 120.200 -0.041 0.000 2.058 122 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 122 E C 2.345 178.919 176.600 -0.043 0.000 0.997 122 E CA 1.176 57.553 56.400 -0.037 0.000 0.801 122 E CB -0.073 29.603 29.700 -0.039 0.000 0.746 122 E HN 0.540 nan 8.360 nan 0.000 0.450 123 Q N 0.273 120.036 119.800 -0.061 0.000 2.079 123 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 123 Q C 2.435 178.399 176.000 -0.061 0.000 0.974 123 Q CA 0.876 56.639 55.803 -0.067 0.000 0.840 123 Q CB -0.009 28.673 28.738 -0.094 0.000 0.898 123 Q HN 0.315 nan 8.270 nan 0.000 0.430 124 L N 0.341 121.524 121.223 -0.065 0.000 2.042 124 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 124 L C 2.381 179.243 176.870 -0.012 0.000 1.076 124 L CA 1.076 55.893 54.840 -0.038 0.000 0.749 124 L CB -0.583 41.465 42.059 -0.018 0.000 0.893 124 L HN 0.276 nan 8.230 nan 0.000 0.432 125 A N -1.609 121.203 122.820 -0.013 0.000 2.259 125 A HA -0.132 4.187 4.320 -0.000 0.000 0.212 125 A C 2.133 179.711 177.584 -0.008 0.000 1.178 125 A CA 1.716 53.749 52.037 -0.006 0.000 0.734 125 A CB -0.540 18.455 19.000 -0.008 0.000 0.774 125 A HN 0.363 nan 8.150 nan 0.000 0.481 126 T N -2.017 112.528 114.554 -0.015 0.000 3.022 126 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 126 T C 1.406 176.099 174.700 -0.011 0.000 1.060 126 T CA 1.107 63.197 62.100 -0.015 0.000 1.013 126 T CB 0.198 69.051 68.868 -0.024 0.000 0.982 126 T HN 1.266 nan 8.240 nan 0.000 0.508 127 G N 0.646 109.443 108.800 -0.006 0.000 2.194 127 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.236 127 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.236 127 G C 0.341 175.240 174.900 -0.002 0.000 0.987 127 G CA -0.199 44.903 45.100 0.003 0.000 0.635 127 G HN 0.843 nan 8.290 nan 0.000 0.520 128 G N -0.623 108.164 108.800 -0.022 0.000 2.454 128 G HA2 0.912 4.872 3.960 -0.000 0.000 0.329 128 G HA3 0.912 4.872 3.960 -0.000 0.000 0.329 128 G C -0.454 174.399 174.900 -0.078 0.000 1.177 128 G CA 0.047 45.124 45.100 -0.037 0.000 0.951 128 G HN 1.628 nan 8.290 nan 0.000 0.485 129 A N 0.256 123.014 122.820 -0.104 0.000 2.427 129 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 129 A C -0.490 176.976 177.584 -0.197 0.000 1.036 129 A CA -0.516 51.390 52.037 -0.218 0.000 0.701 129 A CB 1.672 20.488 19.000 -0.307 0.000 1.250 129 A HN 0.873 nan 8.150 nan 0.000 0.412 130 S N 0.665 116.233 115.700 -0.220 0.000 2.532 130 S HA 0.653 5.122 4.470 -0.000 0.000 0.299 130 S C -0.551 173.939 174.600 -0.183 0.000 1.105 130 S CA -0.524 57.572 58.200 -0.173 0.000 1.018 130 S CB 1.639 64.771 63.200 -0.113 0.000 1.021 130 S HN 0.764 nan 8.310 nan 0.000 0.483 131 V N 3.051 122.852 119.914 -0.189 0.000 2.513 131 V HA 0.628 4.747 4.120 -0.000 0.000 0.299 131 V C -0.362 175.780 176.094 0.080 0.000 1.035 131 V CA -0.699 61.563 62.300 -0.062 0.000 0.889 131 V CB 1.671 33.432 31.823 -0.103 0.000 0.988 131 V HN 0.659 nan 8.190 nan 0.000 0.440 132 V N 3.071 123.203 119.914 0.363 0.000 2.555 132 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 132 V C -0.428 176.081 176.094 0.691 0.000 1.038 132 V CA -0.467 62.128 62.300 0.492 0.000 0.887 132 V CB 1.908 33.921 31.823 0.317 0.000 0.991 132 V HN 1.045 nan 8.190 nan 0.000 0.434 133 c N 6.652 125.622 118.600 0.616 0.000 2.396 133 c HA 0.748 5.318 4.570 -0.000 0.000 0.321 133 c C -0.686 173.548 174.090 0.239 0.000 1.233 133 c CA -0.519 55.987 56.329 0.295 0.000 1.440 133 c CB -0.100 42.333 42.510 -0.129 0.000 2.110 133 c HN 0.865 nan 8.230 nan 0.000 0.473 134 L N 6.056 127.409 121.223 0.217 0.000 2.346 134 L HA 0.643 4.982 4.340 -0.000 0.000 0.276 134 L C -0.414 176.528 176.870 0.120 0.000 1.006 134 L CA -0.523 54.439 54.840 0.203 0.000 0.817 134 L CB 1.787 44.020 42.059 0.290 0.000 1.272 134 L HN 0.605 nan 8.230 nan 0.000 0.421 135 M N 3.461 123.144 119.600 0.138 0.000 1.999 135 M HA 0.353 4.833 4.480 -0.000 0.000 0.299 135 M C -0.925 175.555 176.300 0.300 0.000 0.900 135 M CA 0.013 55.389 55.300 0.127 0.000 0.904 135 M CB 1.081 33.680 32.600 -0.002 0.000 1.477 135 M HN 0.485 nan 8.290 nan 0.000 0.403 136 N N 2.197 121.033 118.700 0.227 0.000 2.443 136 N HA 0.412 5.152 4.740 -0.000 0.000 0.295 136 N C -0.630 174.989 175.510 0.182 0.000 1.076 136 N CA -0.841 52.329 53.050 0.200 0.000 0.919 136 N CB 0.905 39.467 38.487 0.125 0.000 1.176 136 N HN 0.605 nan 8.380 nan 0.000 0.487 137 N N 1.254 119.997 118.700 0.072 0.000 2.708 137 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 137 N C -1.327 174.232 175.510 0.082 0.000 1.046 137 N CA 0.864 53.922 53.050 0.012 0.000 0.715 137 N CB -1.188 37.317 38.487 0.031 0.000 0.895 137 N HN 0.417 nan 8.380 nan 0.000 0.545 138 F N -1.098 118.884 119.950 0.053 0.000 2.594 138 F HA 0.841 5.368 4.527 -0.000 0.000 0.335 138 F C -0.431 175.509 175.800 0.233 0.000 1.058 138 F CA -1.256 56.753 58.000 0.014 0.000 0.981 138 F CB 1.270 40.104 39.000 -0.278 0.000 1.289 138 F HN 0.026 nan 8.300 nan 0.000 0.490 139 Y N 1.560 122.103 120.300 0.406 0.000 2.474 139 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 139 Y C -2.913 173.299 175.900 0.519 0.000 1.160 139 Y CA -2.087 56.271 58.100 0.429 0.000 1.056 139 Y CB 2.280 40.867 38.460 0.212 0.000 1.330 139 Y HN 0.546 nan 8.280 nan 0.000 0.447 140 P HA 0.121 nan 4.420 nan 0.000 0.275 140 P C 0.053 177.303 177.300 -0.083 0.000 1.270 140 P CA 0.032 62.702 63.100 -0.718 0.000 0.791 140 P CB 1.083 32.535 31.700 -0.415 0.000 1.089 141 R N -0.134 120.196 120.500 -0.284 0.000 2.115 141 R HA -0.102 4.237 4.340 -0.000 0.000 0.230 141 R C 0.392 176.708 176.300 0.026 0.000 1.111 141 R CA 0.775 56.718 56.100 -0.262 0.000 0.976 141 R CB -0.630 29.195 30.300 -0.790 0.000 0.870 141 R HN 0.495 nan 8.270 nan 0.000 0.445 142 D N 0.480 120.856 120.400 -0.040 0.000 2.450 142 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 142 D C -0.555 175.747 176.300 0.003 0.000 1.162 142 D CA 0.612 54.590 54.000 -0.037 0.000 0.879 142 D CB 0.469 41.218 40.800 -0.084 0.000 1.163 142 D HN 0.203 nan 8.370 nan 0.000 0.472 143 I N 1.636 122.189 120.570 -0.028 0.000 2.947 143 I HA 0.386 4.556 4.170 -0.000 0.000 0.301 143 I C -1.486 174.577 176.117 -0.090 0.000 1.453 143 I CA -0.314 60.929 61.300 -0.096 0.000 0.984 143 I CB 1.645 39.428 38.000 -0.363 0.000 1.333 143 I HN 0.558 nan 8.210 nan 0.000 0.475 144 S N 4.562 120.200 115.700 -0.103 0.000 2.588 144 S HA 0.829 5.298 4.470 -0.000 0.000 0.275 144 S C -1.587 172.952 174.600 -0.103 0.000 1.130 144 S CA -0.707 57.448 58.200 -0.076 0.000 0.855 144 S CB 1.959 65.127 63.200 -0.053 0.000 1.116 144 S HN 0.670 nan 8.310 nan 0.000 0.472 145 V N 0.674 120.537 119.914 -0.086 0.000 2.876 145 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 145 V C -1.468 174.557 176.094 -0.115 0.000 1.085 145 V CA -0.654 61.559 62.300 -0.144 0.000 0.945 145 V CB 2.049 33.764 31.823 -0.180 0.000 1.017 145 V HN 1.084 nan 8.190 nan 0.000 0.428 146 K N 4.521 124.812 120.400 -0.181 0.000 2.507 146 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 146 K C -1.989 174.519 176.600 -0.154 0.000 0.943 146 K CA -0.536 55.698 56.287 -0.088 0.000 0.794 146 K CB 1.599 34.067 32.500 -0.054 0.000 1.188 146 K HN 0.713 nan 8.250 nan 0.000 0.428 147 W N 3.413 124.711 121.300 -0.003 0.000 2.351 147 W HA 0.380 5.040 4.660 -0.000 0.000 0.311 147 W C -0.064 176.431 176.519 -0.040 0.000 1.168 147 W CA -0.406 56.939 57.345 -0.000 0.000 1.200 147 W CB 1.204 30.682 29.460 0.031 0.000 1.221 147 W HN 0.187 nan 8.180 nan 0.000 0.519 148 K N 4.162 124.659 120.400 0.161 0.000 2.397 148 K HA 0.562 4.881 4.320 -0.000 0.000 0.253 148 K C -1.002 175.552 176.600 -0.076 0.000 0.932 148 K CA -0.807 55.491 56.287 0.017 0.000 0.795 148 K CB 2.015 34.494 32.500 -0.035 0.000 1.159 148 K HN 0.347 nan 8.250 nan 0.000 0.424 149 I N 2.993 123.446 120.570 -0.195 0.000 2.382 149 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 149 I C -0.512 175.391 176.117 -0.356 0.000 1.007 149 I CA -0.416 60.618 61.300 -0.443 0.000 1.142 149 I CB 1.457 39.105 38.000 -0.587 0.000 1.289 149 I HN 0.677 nan 8.210 nan 0.000 0.453 150 D N 5.467 125.679 120.400 -0.313 0.000 2.751 150 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 150 D C 1.175 177.399 176.300 -0.127 0.000 1.149 150 D CA 1.654 55.548 54.000 -0.178 0.000 0.682 150 D CB -0.797 39.934 40.800 -0.115 0.000 1.068 150 D HN 1.143 nan 8.370 nan 0.000 0.429 151 G N -1.669 107.056 108.800 -0.124 0.000 2.225 151 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 151 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 151 G C 0.514 175.368 174.900 -0.077 0.000 0.988 151 G CA 0.632 45.681 45.100 -0.085 0.000 0.625 151 G HN 0.520 nan 8.290 nan 0.000 0.527 152 T N 1.034 115.528 114.554 -0.099 0.000 2.799 152 T HA 0.495 4.844 4.350 -0.000 0.000 0.286 152 T C 0.165 174.826 174.700 -0.065 0.000 0.973 152 T CA -0.104 61.948 62.100 -0.080 0.000 1.035 152 T CB 2.014 70.826 68.868 -0.093 0.000 0.932 152 T HN 0.447 nan 8.240 nan 0.000 0.469 153 E N 1.986 122.166 120.200 -0.032 0.000 2.384 153 E HA 0.131 4.481 4.350 -0.000 0.000 0.266 153 E C -0.069 176.535 176.600 0.006 0.000 1.012 153 E CA -0.455 55.946 56.400 0.001 0.000 0.901 153 E CB 0.492 30.196 29.700 0.007 0.000 0.967 153 E HN 0.279 nan 8.360 nan 0.000 0.435 154 R N 3.832 124.362 120.500 0.050 0.000 2.310 154 R HA 0.224 4.564 4.340 -0.000 0.000 0.316 154 R C 0.106 176.450 176.300 0.074 0.000 1.004 154 R CA -0.233 55.888 56.100 0.035 0.000 0.900 154 R CB 0.454 30.762 30.300 0.013 0.000 1.152 154 R HN 0.627 nan 8.270 nan 0.000 0.513 155 R N 1.318 121.846 120.500 0.048 0.000 2.189 155 R HA 0.153 4.493 4.340 -0.000 0.000 0.203 155 R C -0.278 176.046 176.300 0.040 0.000 1.012 155 R CA 0.262 56.396 56.100 0.057 0.000 1.015 155 R CB 0.366 30.690 30.300 0.039 0.000 0.938 155 R HN 0.559 nan 8.270 nan 0.000 0.472 156 D N 0.111 120.522 120.400 0.019 0.000 2.304 156 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 156 D C 0.851 177.143 176.300 -0.013 0.000 1.089 156 D CA 0.757 54.761 54.000 0.007 0.000 0.910 156 D CB 1.376 42.179 40.800 0.005 0.000 1.199 156 D HN 0.348 nan 8.370 nan 0.000 0.426 157 G N 0.823 109.614 108.800 -0.014 0.000 2.147 157 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 157 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 157 G C 0.012 174.877 174.900 -0.058 0.000 1.005 157 G CA -0.032 45.045 45.100 -0.038 0.000 0.713 157 G HN 0.421 nan 8.290 nan 0.000 0.515 158 V N 0.828 120.733 119.914 -0.015 0.000 2.435 158 V HA 0.782 4.901 4.120 -0.000 0.000 0.290 158 V C 0.434 176.563 176.094 0.058 0.000 1.030 158 V CA -0.656 61.656 62.300 0.021 0.000 0.881 158 V CB 1.846 33.739 31.823 0.117 0.000 0.983 158 V HN 0.308 nan 8.190 nan 0.000 0.445 159 L N 4.302 125.569 121.223 0.073 0.000 2.436 159 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 159 L C -1.268 175.668 176.870 0.110 0.000 0.974 159 L CA -0.540 54.346 54.840 0.075 0.000 0.826 159 L CB 2.508 44.595 42.059 0.046 0.000 1.291 159 L HN 0.570 nan 8.230 nan 0.000 0.406 160 D N 1.090 121.552 120.400 0.104 0.000 2.419 160 D HA 0.719 5.359 4.640 -0.000 0.000 0.234 160 D C -0.822 175.534 176.300 0.093 0.000 1.014 160 D CA -0.299 53.772 54.000 0.117 0.000 0.919 160 D CB 2.361 43.231 40.800 0.116 0.000 1.366 160 D HN 0.453 nan 8.370 nan 0.000 0.490 161 S N -0.906 114.854 115.700 0.101 0.000 2.537 161 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 161 S C -1.259 173.405 174.600 0.107 0.000 1.142 161 S CA -0.763 57.490 58.200 0.088 0.000 0.870 161 S CB 1.260 64.503 63.200 0.072 0.000 1.112 161 S HN 0.156 nan 8.310 nan 0.000 0.466 162 V N 2.692 122.666 119.914 0.101 0.000 2.555 162 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 162 V C 0.861 177.024 176.094 0.115 0.000 1.038 162 V CA -0.444 61.930 62.300 0.124 0.000 0.887 162 V CB 1.697 33.585 31.823 0.108 0.000 0.991 162 V HN 1.150 nan 8.190 nan 0.000 0.434 163 T N 0.462 115.088 114.554 0.120 0.000 2.766 163 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 163 T C -0.129 174.661 174.700 0.149 0.000 1.024 163 T CA -0.719 61.440 62.100 0.099 0.000 1.018 163 T CB 0.561 69.464 68.868 0.057 0.000 1.002 163 T HN 0.612 nan 8.240 nan 0.000 0.532 164 D N 0.989 121.449 120.400 0.100 0.000 2.362 164 D HA 0.074 4.713 4.640 -0.000 0.000 0.242 164 D C 0.459 176.767 176.300 0.013 0.000 1.132 164 D CA -0.121 53.946 54.000 0.111 0.000 0.907 164 D CB 0.641 41.478 40.800 0.062 0.000 1.195 164 D HN 0.675 nan 8.370 nan 0.000 0.429 165 Q N 1.253 121.009 119.800 -0.073 0.000 2.304 165 Q HA -0.112 4.228 4.340 -0.000 0.000 0.315 165 Q C -0.562 175.293 176.000 -0.241 0.000 1.075 165 Q CA 0.210 55.732 55.803 -0.467 0.000 0.988 165 Q CB 0.433 28.901 28.738 -0.450 0.000 1.146 165 Q HN 0.308 nan 8.270 nan 0.000 0.383 166 D N 1.232 121.476 120.400 -0.260 0.000 2.425 166 D HA -0.037 4.602 4.640 -0.000 0.000 0.247 166 D C 0.885 177.119 176.300 -0.110 0.000 1.147 166 D CA 0.611 54.524 54.000 -0.145 0.000 0.879 166 D CB 0.847 41.567 40.800 -0.133 0.000 1.179 166 D HN 0.595 nan 8.370 nan 0.000 0.456 167 S N 3.052 118.714 115.700 -0.062 0.000 2.481 167 S HA -0.098 4.371 4.470 -0.000 0.000 0.231 167 S C 1.318 175.896 174.600 -0.038 0.000 0.996 167 S CA 0.655 58.833 58.200 -0.036 0.000 0.942 167 S CB 0.052 63.246 63.200 -0.011 0.000 0.768 167 S HN 0.473 nan 8.310 nan 0.000 0.520 168 K N 1.064 121.436 120.400 -0.048 0.000 2.172 168 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 168 K C 1.211 177.776 176.600 -0.058 0.000 1.040 168 K CA 1.105 57.366 56.287 -0.042 0.000 0.974 168 K CB -0.057 32.424 32.500 -0.032 0.000 0.857 168 K HN 0.508 nan 8.250 nan 0.000 0.464 169 D N -0.600 119.756 120.400 -0.072 0.000 2.369 169 D HA 0.051 4.690 4.640 -0.000 0.000 0.211 169 D C -0.132 176.094 176.300 -0.123 0.000 1.077 169 D CA 0.064 54.016 54.000 -0.082 0.000 0.842 169 D CB 0.513 41.277 40.800 -0.060 0.000 0.947 169 D HN -0.084 nan 8.370 nan 0.000 0.509 170 S N -0.814 114.795 115.700 -0.152 0.000 3.445 170 S HA -0.194 4.276 4.470 -0.000 0.000 0.319 170 S C 0.631 175.081 174.600 -0.250 0.000 1.209 170 S CA 1.166 59.237 58.200 -0.215 0.000 0.934 170 S CB -2.567 60.488 63.200 -0.241 0.000 0.999 170 S HN 0.857 nan 8.310 nan 0.000 0.582 171 T N -1.490 112.929 114.554 -0.225 0.000 2.897 171 T HA 0.760 5.109 4.350 -0.000 0.000 0.278 171 T C -0.278 174.134 174.700 -0.479 0.000 0.981 171 T CA -0.616 61.361 62.100 -0.205 0.000 0.973 171 T CB 1.025 69.828 68.868 -0.108 0.000 1.092 171 T HN 0.165 nan 8.240 nan 0.000 0.543 172 Y N -0.904 119.154 120.300 -0.404 0.000 2.598 172 Y HA 0.677 5.226 4.550 -0.000 0.000 0.340 172 Y C 0.340 175.771 175.900 -0.782 0.000 1.038 172 Y CA -0.902 56.861 58.100 -0.562 0.000 1.100 172 Y CB 2.619 40.652 38.460 -0.712 0.000 1.281 172 Y HN 0.784 nan 8.280 nan 0.000 0.488 173 S N 1.841 117.416 115.700 -0.208 0.000 2.546 173 S HA 0.665 5.134 4.470 -0.000 0.000 0.274 173 S C -1.384 173.343 174.600 0.212 0.000 1.121 173 S CA -0.846 57.369 58.200 0.024 0.000 0.887 173 S CB 1.906 65.142 63.200 0.060 0.000 1.094 173 S HN 0.635 nan 8.310 nan 0.000 0.474 174 M N 2.262 122.087 119.600 0.374 0.000 2.457 174 M HA 0.625 5.105 4.480 -0.000 0.000 0.300 174 M C -1.170 175.253 176.300 0.204 0.000 1.141 174 M CA -0.258 55.211 55.300 0.282 0.000 0.901 174 M CB 2.013 34.805 32.600 0.320 0.000 1.687 174 M HN 0.614 nan 8.290 nan 0.000 0.449 175 S N 2.122 117.923 115.700 0.168 0.000 2.482 175 S HA 0.706 5.175 4.470 -0.000 0.000 0.303 175 S C -1.348 173.361 174.600 0.181 0.000 1.091 175 S CA -0.494 57.807 58.200 0.169 0.000 1.057 175 S CB 1.653 64.936 63.200 0.138 0.000 1.031 175 S HN 0.726 nan 8.310 nan 0.000 0.485 176 S N 3.062 118.906 115.700 0.241 0.000 2.561 176 S HA 0.664 5.134 4.470 -0.000 0.000 0.303 176 S C -0.990 173.867 174.600 0.428 0.000 1.110 176 S CA -0.413 57.984 58.200 0.329 0.000 1.034 176 S CB 1.166 64.595 63.200 0.382 0.000 1.010 176 S HN 0.744 nan 8.310 nan 0.000 0.482 177 T N 5.052 119.765 114.554 0.265 0.000 2.792 177 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 177 T C -0.943 173.708 174.700 -0.082 0.000 0.990 177 T CA -0.416 61.755 62.100 0.118 0.000 0.960 177 T CB 1.097 69.996 68.868 0.052 0.000 0.939 177 T HN 0.547 nan 8.240 nan 0.000 0.439 178 L N 3.618 124.600 121.223 -0.401 0.000 2.280 178 L HA 0.631 4.971 4.340 -0.000 0.000 0.287 178 L C -0.383 176.292 176.870 -0.326 0.000 1.023 178 L CA 0.009 54.488 54.840 -0.601 0.000 0.819 178 L CB 1.074 42.328 42.059 -1.342 0.000 1.212 178 L HN 0.532 nan 8.230 nan 0.000 0.420 179 S N 6.702 122.286 115.700 -0.193 0.000 2.462 179 S HA 0.872 5.341 4.470 -0.000 0.000 0.294 179 S C -0.632 173.921 174.600 -0.079 0.000 1.144 179 S CA -0.638 57.491 58.200 -0.118 0.000 1.088 179 S CB 1.094 64.249 63.200 -0.073 0.000 1.009 179 S HN 0.705 nan 8.310 nan 0.000 0.484 180 L N -0.267 120.928 121.223 -0.047 0.000 2.622 180 L HA 0.765 5.105 4.340 -0.000 0.000 0.258 180 L C -0.095 176.793 176.870 0.030 0.000 0.996 180 L CA -1.237 53.613 54.840 0.016 0.000 0.858 180 L CB 1.473 43.579 42.059 0.079 0.000 1.449 180 L HN 0.590 nan 8.230 nan 0.000 0.411 181 T N -2.343 112.245 114.554 0.057 0.000 2.813 181 T HA 0.157 4.506 4.350 -0.000 0.000 0.297 181 T C 0.880 175.637 174.700 0.096 0.000 1.036 181 T CA 0.198 62.330 62.100 0.054 0.000 1.044 181 T CB 1.272 70.171 68.868 0.052 0.000 0.993 181 T HN 0.959 nan 8.240 nan 0.000 0.535 182 K N 0.619 121.065 120.400 0.076 0.000 2.063 182 K HA -0.126 4.193 4.320 -0.000 0.000 0.208 182 K C 2.453 179.144 176.600 0.151 0.000 1.048 182 K CA 1.330 57.688 56.287 0.118 0.000 0.928 182 K CB -0.898 31.645 32.500 0.071 0.000 0.713 182 K HN 0.742 nan 8.250 nan 0.000 0.442 183 A N 1.605 124.482 122.820 0.095 0.000 1.883 183 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 183 A C 1.964 179.596 177.584 0.080 0.000 1.186 183 A CA 2.090 54.169 52.037 0.069 0.000 0.624 183 A CB -0.832 18.194 19.000 0.043 0.000 0.822 183 A HN 0.562 nan 8.150 nan 0.000 0.444 184 D N -1.528 118.946 120.400 0.124 0.000 2.087 184 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 184 D C 1.805 178.272 176.300 0.277 0.000 0.993 184 D CA 1.778 55.887 54.000 0.181 0.000 0.828 184 D CB -0.507 40.410 40.800 0.195 0.000 0.968 184 D HN 0.546 nan 8.370 nan 0.000 0.448 185 Y N 1.325 121.734 120.300 0.182 0.000 2.114 185 Y HA -0.182 4.368 4.550 -0.000 0.000 0.282 185 Y C 1.969 177.997 175.900 0.214 0.000 1.165 185 Y CA 2.126 60.365 58.100 0.231 0.000 1.148 185 Y CB -0.037 38.467 38.460 0.074 0.000 0.972 185 Y HN 0.056 nan 8.280 nan 0.000 0.504 186 E N -0.530 119.686 120.200 0.026 0.000 2.511 186 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 186 E C 1.633 178.155 176.600 -0.131 0.000 1.066 186 E CA 0.679 57.019 56.400 -0.101 0.000 0.871 186 E CB -0.087 29.625 29.700 0.020 0.000 0.863 186 E HN 0.512 nan 8.360 nan 0.000 0.520 187 S N -0.107 115.478 115.700 -0.193 0.000 2.556 187 S HA 0.054 4.523 4.470 -0.000 0.000 0.216 187 S C 0.463 174.679 174.600 -0.640 0.000 0.970 187 S CA -0.421 57.550 58.200 -0.382 0.000 0.912 187 S CB 0.114 63.054 63.200 -0.433 0.000 0.790 187 S HN 0.133 nan 8.310 nan 0.000 0.504 188 H N 0.186 119.227 119.070 -0.048 0.000 2.907 188 H HA 0.511 5.067 4.556 -0.000 0.000 0.361 188 H C -0.010 175.275 175.328 -0.072 0.000 1.194 188 H CA -0.876 55.114 56.048 -0.097 0.000 1.152 188 H CB 1.397 31.042 29.762 -0.195 0.000 1.867 188 H HN 0.064 nan 8.280 nan 0.000 0.561 189 N N 0.027 118.731 118.700 0.006 0.000 2.672 189 N HA 0.006 4.746 4.740 -0.000 0.000 0.229 189 N C 0.101 175.611 175.510 -0.001 0.000 1.043 189 N CA 0.055 53.119 53.050 0.023 0.000 0.932 189 N CB 0.870 39.358 38.487 0.002 0.000 1.500 189 N HN 0.259 nan 8.380 nan 0.000 0.445 190 L N 1.873 122.996 121.223 -0.167 0.000 2.264 190 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 190 L C -1.481 175.113 176.870 -0.460 0.000 1.044 190 L CA -0.509 54.206 54.840 -0.209 0.000 0.807 190 L CB 0.149 42.119 42.059 -0.149 0.000 1.192 190 L HN 0.029 nan 8.230 nan 0.000 0.425 191 Y N 3.243 123.298 120.300 -0.408 0.000 2.328 191 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 191 Y C 0.229 175.974 175.900 -0.258 0.000 0.966 191 Y CA -0.516 57.358 58.100 -0.377 0.000 1.136 191 Y CB 1.983 39.995 38.460 -0.746 0.000 1.170 191 Y HN 0.533 nan 8.280 nan 0.000 0.470 192 T N 2.631 117.196 114.554 0.017 0.000 2.861 192 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 192 T C -1.298 173.352 174.700 -0.083 0.000 1.003 192 T CA -0.590 61.493 62.100 -0.027 0.000 0.977 192 T CB 1.235 70.059 68.868 -0.072 0.000 0.996 192 T HN 0.712 nan 8.240 nan 0.000 0.448 193 c N 3.901 122.348 118.600 -0.255 0.000 2.281 193 c HA 0.572 5.142 4.570 -0.000 0.000 0.323 193 c C -0.277 173.608 174.090 -0.342 0.000 1.270 193 c CA -0.445 55.539 56.329 -0.575 0.000 1.559 193 c CB -0.767 41.337 42.510 -0.676 0.000 2.239 193 c HN 0.905 nan 8.230 nan 0.000 0.488 194 E N 4.084 124.096 120.200 -0.313 0.000 2.171 194 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 194 E C -1.127 175.352 176.600 -0.201 0.000 0.916 194 E CA -0.516 55.764 56.400 -0.200 0.000 0.774 194 E CB 2.193 31.810 29.700 -0.138 0.000 1.128 194 E HN 0.550 nan 8.360 nan 0.000 0.403 195 V N 3.287 123.103 119.914 -0.164 0.000 2.487 195 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 195 V C -0.298 175.729 176.094 -0.113 0.000 1.028 195 V CA -0.847 61.357 62.300 -0.159 0.000 0.860 195 V CB 1.858 33.573 31.823 -0.180 0.000 0.991 195 V HN 0.415 nan 8.190 nan 0.000 0.427 196 V N 4.973 124.826 119.914 -0.102 0.000 2.370 196 V HA 0.548 4.668 4.120 -0.000 0.000 0.283 196 V C -0.339 175.735 176.094 -0.034 0.000 1.023 196 V CA -0.317 61.944 62.300 -0.064 0.000 0.857 196 V CB 1.266 33.050 31.823 -0.065 0.000 0.985 196 V HN 0.940 nan 8.190 nan 0.000 0.443 197 H N 4.214 123.203 119.070 -0.135 0.000 3.012 197 H HA 0.285 4.840 4.556 -0.000 0.000 0.367 197 H C 0.556 175.839 175.328 -0.075 0.000 1.211 197 H CA -0.586 55.379 56.048 -0.139 0.000 1.139 197 H CB 2.456 32.106 29.762 -0.185 0.000 1.838 197 H HN 0.692 nan 8.280 nan 0.000 0.550 198 K N 0.606 120.663 120.400 -0.573 0.000 2.360 198 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 198 K C 1.003 177.535 176.600 -0.114 0.000 1.046 198 K CA 1.966 58.075 56.287 -0.296 0.000 0.945 198 K CB -0.151 32.167 32.500 -0.304 0.000 0.750 198 K HN 0.476 nan 8.250 nan 0.000 0.464 199 T N -2.155 112.419 114.554 0.033 0.000 3.113 199 T HA -0.011 4.338 4.350 -0.000 0.000 0.263 199 T C 0.695 175.443 174.700 0.080 0.000 1.143 199 T CA 0.236 62.422 62.100 0.142 0.000 1.090 199 T CB 0.057 69.098 68.868 0.290 0.000 0.922 199 T HN 0.172 nan 8.240 nan 0.000 0.521 200 S N 0.049 115.777 115.700 0.047 0.000 2.540 200 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 200 S C 1.027 175.625 174.600 -0.003 0.000 1.123 200 S CA -0.204 58.009 58.200 0.021 0.000 0.907 200 S CB 1.828 65.040 63.200 0.020 0.000 1.081 200 S HN 0.312 nan 8.310 nan 0.000 0.476 201 S N 2.451 118.147 115.700 -0.007 0.000 2.436 201 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 201 S C 0.813 175.401 174.600 -0.019 0.000 1.014 201 S CA 0.599 58.790 58.200 -0.015 0.000 0.950 201 S CB -0.473 62.719 63.200 -0.012 0.000 0.784 201 S HN 0.953 nan 8.310 nan 0.000 0.504 202 S N 1.490 117.180 115.700 -0.017 0.000 2.621 202 S HA 0.733 5.203 4.470 -0.000 0.000 0.302 202 S C -3.222 171.361 174.600 -0.028 0.000 1.093 202 S CA -1.809 56.377 58.200 -0.023 0.000 1.017 202 S CB 0.876 64.063 63.200 -0.021 0.000 1.077 202 S HN 0.039 nan 8.310 nan 0.000 0.517 203 P HA 0.254 nan 4.420 nan 0.000 0.269 203 P C -1.013 176.256 177.300 -0.052 0.000 1.209 203 P CA -0.465 62.605 63.100 -0.050 0.000 0.776 203 P CB 0.391 32.054 31.700 -0.060 0.000 0.876 204 V N 3.735 123.611 119.914 -0.063 0.000 2.432 204 V HA 0.201 4.321 4.120 -0.000 0.000 0.275 204 V C 0.222 176.265 176.094 -0.084 0.000 1.043 204 V CA -0.196 62.065 62.300 -0.064 0.000 0.925 204 V CB 1.410 33.192 31.823 -0.068 0.000 0.985 204 V HN 0.218 nan 8.190 nan 0.000 0.466 205 V N 6.043 125.914 119.914 -0.072 0.000 2.495 205 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 205 V C -0.213 175.838 176.094 -0.071 0.000 1.031 205 V CA -0.881 61.371 62.300 -0.081 0.000 0.871 205 V CB 1.945 33.730 31.823 -0.064 0.000 0.988 205 V HN 0.728 nan 8.190 nan 0.000 0.432 206 K N 2.690 123.039 120.400 -0.086 0.000 2.427 206 K HA 0.799 5.119 4.320 -0.000 0.000 0.252 206 K C -1.006 175.575 176.600 -0.032 0.000 0.931 206 K CA -0.443 55.810 56.287 -0.057 0.000 0.793 206 K CB 2.387 34.842 32.500 -0.075 0.000 1.211 206 K HN 0.715 nan 8.250 nan 0.000 0.426 207 S N 1.302 117.010 115.700 0.014 0.000 2.651 207 S HA 0.793 5.263 4.470 -0.000 0.000 0.279 207 S C -1.206 173.479 174.600 0.142 0.000 1.148 207 S CA -0.882 57.332 58.200 0.024 0.000 0.837 207 S CB 1.259 64.443 63.200 -0.026 0.000 1.138 207 S HN 0.525 nan 8.310 nan 0.000 0.478 208 F N -0.834 119.192 119.950 0.126 0.000 2.645 208 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 208 F C -1.311 174.594 175.800 0.175 0.000 1.102 208 F CA -0.910 57.162 58.000 0.120 0.000 0.952 208 F CB 1.083 40.150 39.000 0.111 0.000 1.326 208 F HN 0.390 nan 8.300 nan 0.000 0.456 209 N N 2.370 121.279 118.700 0.348 0.000 2.392 209 N HA 0.320 5.059 4.740 -0.000 0.000 0.283 209 N C -0.638 175.116 175.510 0.408 0.000 1.003 209 N CA -0.687 52.509 53.050 0.243 0.000 0.892 209 N CB 2.490 41.064 38.487 0.145 0.000 1.193 209 N HN 0.726 nan 8.380 nan 0.000 0.487 210 R N 0.000 120.722 120.500 0.369 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.289 56.100 0.315 0.000 0.921 210 R CB 0.000 30.350 30.300 0.084 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535