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 2z4n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 I N 0.457 120.932 120.570 -0.159 0.000 2.970 2 I HA 0.966 5.136 4.170 0.000 0.000 0.310 2 I C 0.305 176.168 176.117 -0.423 0.000 1.010 2 I CA 0.217 61.343 61.300 -0.291 0.000 1.228 2 I CB 0.885 38.632 38.000 -0.421 0.000 1.433 2 I HN 0.756 nan 8.210 nan 0.000 0.573 3 G N 1.971 110.305 108.800 -0.777 0.000 3.108 3 G HA2 0.739 4.699 3.960 0.000 0.000 0.268 3 G HA3 0.739 4.699 3.960 0.000 0.000 0.268 3 G C -1.215 173.334 174.900 -0.585 0.000 1.361 3 G CA -0.774 44.141 45.100 -0.309 0.000 1.047 3 G HN 0.498 nan 8.290 nan 0.000 0.540 4 L N -0.332 120.969 121.223 0.131 0.000 2.371 4 L HA 0.519 4.859 4.340 0.000 0.000 0.262 4 L C -0.251 176.760 176.870 0.235 0.000 1.006 4 L CA -0.968 53.962 54.840 0.150 0.000 0.818 4 L CB 1.631 43.761 42.059 0.119 0.000 1.354 4 L HN 0.232 nan 8.230 nan 0.000 0.415 5 V N 1.577 121.570 119.914 0.130 0.000 2.368 5 V HA 0.641 4.761 4.120 0.000 0.000 0.266 5 V C 0.776 176.801 176.094 -0.114 0.000 1.045 5 V CA -0.216 62.003 62.300 -0.134 0.000 0.899 5 V CB 0.841 32.394 31.823 -0.451 0.000 1.006 5 V HN 0.952 nan 8.190 nan 0.000 0.470 6 G N 4.128 112.859 108.800 -0.115 0.000 2.795 6 G HA2 0.667 4.627 3.960 0.000 0.000 0.267 6 G HA3 0.667 4.627 3.960 0.000 0.000 0.267 6 G C -0.918 173.927 174.900 -0.093 0.000 1.362 6 G CA -0.680 44.379 45.100 -0.069 0.000 1.048 6 G HN 0.587 nan 8.290 nan 0.000 0.547 7 K N -0.067 120.302 120.400 -0.051 0.000 2.482 7 K HA 0.362 4.682 4.320 0.000 0.000 0.251 7 K C -0.794 175.788 176.600 -0.030 0.000 0.936 7 K CA -0.697 55.567 56.287 -0.039 0.000 0.791 7 K CB 2.093 34.585 32.500 -0.013 0.000 1.213 7 K HN 0.404 nan 8.250 nan 0.000 0.428 8 K N 2.431 122.813 120.400 -0.030 0.000 2.326 8 K HA 0.253 4.573 4.320 0.000 0.000 0.275 8 K C -0.732 175.860 176.600 -0.014 0.000 1.018 8 K CA -0.138 56.134 56.287 -0.025 0.000 0.962 8 K CB 1.006 33.491 32.500 -0.026 0.000 0.953 8 K HN 0.325 nan 8.250 nan 0.000 0.475 9 V N 3.225 123.131 119.914 -0.012 0.000 5.731 9 V HA 0.198 4.318 4.120 0.000 0.000 0.592 9 V C -0.510 175.581 176.094 -0.006 0.000 1.740 9 V CA 0.276 62.572 62.300 -0.006 0.000 3.141 9 V CB -0.093 31.729 31.823 -0.001 0.000 0.151 9 V HN 0.982 nan 8.190 nan 0.000 0.529 10 G N 0.703 109.497 108.800 -0.010 0.000 3.377 10 G HA2 0.677 4.637 3.960 0.000 0.000 0.182 10 G HA3 0.677 4.637 3.960 0.000 0.000 0.182 10 G C 0.080 174.975 174.900 -0.008 0.000 1.166 10 G CA -0.248 44.847 45.100 -0.009 0.000 0.771 10 G HN 0.779 nan 8.290 nan 0.000 0.701 11 M N 0.629 120.221 119.600 -0.013 0.000 4.017 11 M HA -0.099 4.381 4.480 0.000 0.000 0.157 11 M C -1.015 175.281 176.300 -0.006 0.000 1.527 11 M CA 0.392 55.684 55.300 -0.014 0.000 1.088 11 M CB -2.520 30.072 32.600 -0.012 0.000 1.344 11 M HN 0.628 nan 8.290 nan 0.000 0.227 12 T N 1.585 116.134 114.554 -0.008 0.000 2.830 12 T HA 0.547 4.897 4.350 0.000 0.000 0.322 12 T C 0.126 174.820 174.700 -0.010 0.000 1.501 12 T CA -1.149 60.954 62.100 0.004 0.000 1.036 12 T CB 2.219 71.099 68.868 0.020 0.000 1.379 12 T HN 0.584 nan 8.240 nan 0.000 0.493 13 R N 0.881 121.380 120.500 -0.002 0.000 2.896 13 R HA 0.770 5.110 4.340 0.000 0.000 0.258 13 R C 0.088 176.380 176.300 -0.012 0.000 1.240 13 R CA -0.700 55.357 56.100 -0.072 0.000 1.109 13 R CB 0.335 30.544 30.300 -0.153 0.000 1.081 13 R HN 0.604 nan 8.270 nan 0.000 0.562 14 I N 0.639 121.175 120.570 -0.056 0.000 2.355 14 I HA 0.079 4.249 4.170 0.000 0.000 0.225 14 I C -1.284 174.870 176.117 0.062 0.000 1.548 14 I CA -0.467 60.877 61.300 0.073 0.000 1.115 14 I CB 0.080 38.095 38.000 0.024 0.000 1.643 14 I HN 0.318 nan 8.210 nan 0.000 0.422 15 F N 2.656 122.604 119.950 -0.004 0.000 2.646 15 F HA 0.192 4.719 4.527 0.000 0.000 0.363 15 F C 1.422 177.221 175.800 -0.003 0.000 1.143 15 F CA 0.777 58.775 58.000 -0.003 0.000 1.356 15 F CB 0.160 39.158 39.000 -0.002 0.000 1.055 15 F HN 0.225 nan 8.300 nan 0.000 0.606 16 T N 0.908 115.556 114.554 0.156 0.000 2.937 16 T HA 0.305 4.655 4.350 0.000 0.000 0.283 16 T C 0.779 175.532 174.700 0.088 0.000 1.012 16 T CA -0.670 61.484 62.100 0.090 0.000 0.997 16 T CB 1.369 70.263 68.868 0.043 0.000 1.136 16 T HN 0.534 nan 8.240 nan 0.000 0.551 17 E N 0.198 120.432 120.200 0.055 0.000 2.511 17 E HA -0.024 4.326 4.350 0.000 0.000 0.196 17 E C 0.603 177.226 176.600 0.037 0.000 1.066 17 E CA 0.605 57.030 56.400 0.042 0.000 0.871 17 E CB -0.442 29.276 29.700 0.029 0.000 0.863 17 E HN 0.720 nan 8.360 nan 0.000 0.520 18 D N -0.532 119.892 120.400 0.040 0.000 2.323 18 D HA 0.193 4.833 4.640 0.000 0.000 0.218 18 D C 1.391 177.715 176.300 0.040 0.000 0.973 18 D CA 0.545 54.564 54.000 0.032 0.000 0.890 18 D CB 0.006 40.819 40.800 0.022 0.000 1.011 18 D HN 0.222 nan 8.370 nan 0.000 0.499 19 G N -0.630 108.206 108.800 0.060 0.000 2.240 19 G HA2 -0.009 3.951 3.960 0.000 0.000 0.181 19 G HA3 -0.009 3.951 3.960 0.000 0.000 0.181 19 G C -0.478 174.463 174.900 0.068 0.000 1.028 19 G CA -0.090 45.056 45.100 0.078 0.000 0.760 19 G HN 0.294 nan 8.290 nan 0.000 0.508 20 V N 1.020 120.958 119.914 0.039 0.000 2.495 20 V HA 0.789 4.909 4.120 0.000 0.000 0.298 20 V C 0.407 176.436 176.094 -0.108 0.000 1.031 20 V CA -0.315 61.970 62.300 -0.026 0.000 0.871 20 V CB 1.758 33.563 31.823 -0.030 0.000 0.988 20 V HN 0.412 nan 8.190 nan 0.000 0.432 21 S N 5.217 120.756 115.700 -0.268 0.000 2.480 21 S HA 0.698 5.168 4.470 0.000 0.000 0.286 21 S C -0.633 173.771 174.600 -0.326 0.000 1.180 21 S CA -0.516 57.344 58.200 -0.566 0.000 1.075 21 S CB 0.321 62.877 63.200 -1.073 0.000 0.996 21 S HN 0.526 nan 8.310 nan 0.000 0.487 22 I N 6.600 127.016 120.570 -0.257 0.000 2.355 22 I HA 0.366 4.536 4.170 0.000 0.000 0.288 22 I C -2.290 173.748 176.117 -0.133 0.000 0.999 22 I CA -2.490 58.719 61.300 -0.152 0.000 1.163 22 I CB 1.892 39.836 38.000 -0.093 0.000 1.316 22 I HN 0.432 nan 8.210 nan 0.000 0.454 23 P HA 0.246 nan 4.420 nan 0.000 0.272 23 P C -0.965 176.298 177.300 -0.062 0.000 1.240 23 P CA -0.263 62.787 63.100 -0.084 0.000 0.791 23 P CB 1.032 32.689 31.700 -0.072 0.000 0.978 24 V N 0.338 120.223 119.914 -0.047 0.000 2.971 24 V HA 0.245 4.365 4.120 0.000 0.000 0.281 24 V C -1.423 174.651 176.094 -0.034 0.000 1.470 24 V CA -0.372 61.904 62.300 -0.041 0.000 0.966 24 V CB 1.886 33.686 31.823 -0.038 0.000 1.156 24 V HN 0.467 nan 8.190 nan 0.000 0.441 25 T N 5.938 120.470 114.554 -0.038 0.000 2.728 25 T HA 0.453 4.803 4.350 0.000 0.000 0.296 25 T C -0.074 174.605 174.700 -0.034 0.000 0.940 25 T CA -0.221 61.858 62.100 -0.034 0.000 1.013 25 T CB 1.065 69.909 68.868 -0.040 0.000 0.912 25 T HN 0.792 nan 8.240 nan 0.000 0.484 26 V N 6.057 125.956 119.914 -0.025 0.000 2.313 26 V HA 0.226 4.346 4.120 0.000 0.000 0.252 26 V C 0.558 176.639 176.094 -0.022 0.000 1.112 26 V CA -0.537 61.751 62.300 -0.020 0.000 0.984 26 V CB -1.057 30.761 31.823 -0.009 0.000 1.157 26 V HN 0.770 nan 8.190 nan 0.000 0.493 27 I N 3.109 123.659 120.570 -0.032 0.000 2.581 27 I HA 0.337 4.507 4.170 0.000 0.000 0.288 27 I C 0.579 176.686 176.117 -0.017 0.000 1.047 27 I CA -0.018 61.262 61.300 -0.033 0.000 1.374 27 I CB 0.861 38.828 38.000 -0.054 0.000 1.423 27 I HN 0.547 nan 8.210 nan 0.000 0.549 28 E N 5.041 125.234 120.200 -0.011 0.000 2.145 28 E HA 0.410 4.760 4.350 0.000 0.000 0.262 28 E C -1.645 174.961 176.600 0.011 0.000 0.883 28 E CA -0.521 55.882 56.400 0.004 0.000 0.748 28 E CB 1.727 31.431 29.700 0.007 0.000 1.140 28 E HN 0.370 nan 8.360 nan 0.000 0.417 29 V N 5.704 125.635 119.914 0.028 0.000 2.304 29 V HA 0.131 4.251 4.120 0.000 0.000 0.278 29 V C -0.328 175.792 176.094 0.044 0.000 1.018 29 V CA -0.639 61.686 62.300 0.042 0.000 0.814 29 V CB 1.025 32.894 31.823 0.077 0.000 1.021 29 V HN 0.649 nan 8.190 nan 0.000 0.440 30 E N 4.632 124.858 120.200 0.044 0.000 2.127 30 E HA 0.682 5.032 4.350 0.000 0.000 0.262 30 E C 0.361 176.994 176.600 0.055 0.000 1.144 30 E CA -0.049 56.379 56.400 0.046 0.000 1.144 30 E CB 0.768 30.496 29.700 0.046 0.000 1.297 30 E HN 0.897 nan 8.360 nan 0.000 0.469 31 A N 2.715 125.563 122.820 0.047 0.000 2.459 31 A HA -0.211 4.109 4.320 0.000 0.000 0.685 31 A C -0.486 177.138 177.584 0.067 0.000 0.157 31 A CA 0.056 52.120 52.037 0.047 0.000 0.058 31 A CB -0.764 18.266 19.000 0.050 0.000 3.969 31 A HN 0.663 nan 8.150 nan 0.000 0.548 32 N N -0.007 118.729 118.700 0.061 0.000 2.672 32 N HA 0.312 5.052 4.740 0.000 0.000 0.295 32 N C -0.342 175.222 175.510 0.089 0.000 1.924 32 N CA 0.084 53.191 53.050 0.095 0.000 0.851 32 N CB 0.853 39.390 38.487 0.083 0.000 1.281 32 N HN 0.777 nan 8.380 nan 0.000 0.494 33 R N -0.397 120.158 120.500 0.093 0.000 2.638 33 R HA 0.020 4.360 4.340 0.000 0.000 0.351 33 R C 0.214 176.567 176.300 0.088 0.000 0.871 33 R CA -0.294 55.857 56.100 0.086 0.000 1.091 33 R CB -0.224 30.135 30.300 0.098 0.000 0.900 33 R HN 0.042 nan 8.270 nan 0.000 0.405 34 V N 4.994 124.950 119.914 0.069 0.000 2.486 34 V HA -0.097 4.023 4.120 0.000 0.000 0.290 34 V C 1.297 177.425 176.094 0.056 0.000 0.991 34 V CA 1.167 63.507 62.300 0.067 0.000 1.142 34 V CB 0.330 32.179 31.823 0.042 0.000 0.926 34 V HN 1.027 nan 8.190 nan 0.000 0.472 35 T N 3.058 117.636 114.554 0.040 0.000 3.055 35 T HA 0.096 4.446 4.350 0.000 0.000 0.265 35 T C 0.597 175.342 174.700 0.075 0.000 1.111 35 T CA 1.020 63.127 62.100 0.012 0.000 1.118 35 T CB -0.016 68.761 68.868 -0.152 0.000 0.909 35 T HN 0.873 nan 8.240 nan 0.000 0.501 36 Q N -0.267 119.569 119.800 0.059 0.000 2.617 36 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 36 Q C -2.388 173.623 176.000 0.018 0.000 0.967 36 Q CA -0.581 55.246 55.803 0.039 0.000 0.887 36 Q CB 2.091 30.878 28.738 0.080 0.000 1.516 36 Q HN 0.130 nan 8.270 nan 0.000 0.395 37 V N 2.797 122.704 119.914 -0.012 0.000 2.612 37 V HA 0.529 4.649 4.120 0.000 0.000 0.301 37 V C -0.574 175.470 176.094 -0.083 0.000 1.046 37 V CA -0.575 61.704 62.300 -0.036 0.000 0.946 37 V CB 1.823 33.628 31.823 -0.030 0.000 1.003 37 V HN 0.567 nan 8.190 nan 0.000 0.459 38 K N 2.800 123.109 120.400 -0.151 0.000 2.425 38 K HA 0.418 4.738 4.320 0.000 0.000 0.259 38 K C -1.052 175.359 176.600 -0.316 0.000 0.978 38 K CA -0.622 55.487 56.287 -0.298 0.000 0.883 38 K CB 1.964 34.130 32.500 -0.557 0.000 1.110 38 K HN 0.752 nan 8.250 nan 0.000 0.436 39 D N 2.316 122.588 120.400 -0.214 0.000 2.225 39 D HA 0.118 4.758 4.640 0.000 0.000 0.249 39 D C 1.057 177.275 176.300 -0.136 0.000 1.052 39 D CA -0.658 53.256 54.000 -0.144 0.000 0.909 39 D CB 1.102 41.855 40.800 -0.078 0.000 1.186 39 D HN 0.283 nan 8.370 nan 0.000 0.431 40 L N 1.977 123.157 121.223 -0.072 0.000 2.240 40 L HA 0.272 4.612 4.340 0.000 0.000 0.211 40 L C 1.844 178.720 176.870 0.010 0.000 1.106 40 L CA 1.371 56.206 54.840 -0.007 0.000 0.793 40 L CB -1.324 40.747 42.059 0.020 0.000 0.927 40 L HN 0.382 nan 8.230 nan 0.000 0.446 41 A N -0.470 122.347 122.820 -0.006 0.000 2.238 41 A HA 0.086 4.406 4.320 0.000 0.000 0.210 41 A C 1.913 179.495 177.584 -0.002 0.000 1.179 41 A CA 0.801 52.839 52.037 0.001 0.000 0.827 41 A CB -0.657 18.342 19.000 -0.002 0.000 0.856 41 A HN 0.526 nan 8.150 nan 0.000 0.488 42 N N -1.257 117.434 118.700 -0.015 0.000 2.181 42 N HA 0.115 4.855 4.740 0.000 0.000 0.207 42 N C 0.142 175.648 175.510 -0.007 0.000 1.182 42 N CA 1.007 54.047 53.050 -0.016 0.000 0.893 42 N CB 0.587 39.054 38.487 -0.033 0.000 1.032 42 N HN 0.347 nan 8.380 nan 0.000 0.513 43 D N -2.406 117.995 120.400 0.001 0.000 2.712 43 D HA 0.338 4.978 4.640 0.000 0.000 0.181 43 D C 0.686 177.083 176.300 0.162 0.000 1.434 43 D CA 0.585 54.624 54.000 0.065 0.000 1.446 43 D CB 0.269 41.049 40.800 -0.032 0.000 1.609 43 D HN 0.051 nan 8.370 nan 0.000 0.340 44 G N -0.428 108.477 108.800 0.175 0.000 2.731 44 G HA2 0.143 4.103 3.960 0.000 0.000 0.219 44 G HA3 0.143 4.103 3.960 0.000 0.000 0.219 44 G C -0.671 174.452 174.900 0.372 0.000 0.989 44 G CA -0.127 45.115 45.100 0.237 0.000 0.871 44 G HN 0.400 nan 8.290 nan 0.000 0.591 45 Y N -1.868 118.440 120.300 0.013 0.000 2.814 45 Y HA 0.757 5.307 4.550 0.000 0.000 0.348 45 Y C -0.986 174.926 175.900 0.019 0.000 1.245 45 Y CA -2.397 55.713 58.100 0.016 0.000 1.086 45 Y CB 0.424 38.894 38.460 0.018 0.000 1.373 45 Y HN 0.015 nan 8.280 nan 0.000 0.451 46 R N 1.803 122.327 120.500 0.039 0.000 2.233 46 R HA 0.856 5.196 4.340 0.000 0.000 0.334 46 R C -0.903 175.402 176.300 0.007 0.000 1.037 46 R CA -0.349 55.726 56.100 -0.042 0.000 0.920 46 R CB 1.017 31.326 30.300 0.015 0.000 1.137 46 R HN 0.941 nan 8.270 nan 0.000 0.492 47 A N 3.266 126.020 122.820 -0.110 0.000 2.569 47 A HA 0.738 5.058 4.320 0.000 0.000 0.290 47 A C -1.225 176.369 177.584 0.017 0.000 1.136 47 A CA -0.814 51.243 52.037 0.035 0.000 0.710 47 A CB 2.008 21.107 19.000 0.166 0.000 1.303 47 A HN 0.696 nan 8.150 nan 0.000 0.413 48 I N 0.398 121.039 120.570 0.118 0.000 2.500 48 I HA 0.401 4.571 4.170 0.000 0.000 0.286 48 I C -0.614 175.613 176.117 0.183 0.000 1.063 48 I CA -0.243 61.123 61.300 0.110 0.000 1.062 48 I CB 1.575 39.626 38.000 0.084 0.000 1.223 48 I HN 0.823 nan 8.210 nan 0.000 0.435 49 Q N 7.016 126.888 119.800 0.120 0.000 2.243 49 Q HA 0.628 4.968 4.340 0.000 0.000 0.252 49 Q C -1.262 174.814 176.000 0.126 0.000 0.909 49 Q CA -0.569 55.303 55.803 0.115 0.000 0.922 49 Q CB 1.833 30.594 28.738 0.037 0.000 1.215 49 Q HN 0.661 nan 8.270 nan 0.000 0.427 50 V N 0.206 120.236 119.914 0.193 0.000 3.105 50 V HA 0.829 4.949 4.120 0.000 0.000 0.311 50 V C -0.786 175.453 176.094 0.242 0.000 1.287 50 V CA -0.510 61.911 62.300 0.202 0.000 1.066 50 V CB 2.067 34.048 31.823 0.263 0.000 1.105 50 V HN 0.832 nan 8.190 nan 0.000 0.462 51 T N -0.542 114.168 114.554 0.259 0.000 2.792 51 T HA 0.693 5.043 4.350 0.000 0.000 0.303 51 T C -0.053 174.824 174.700 0.295 0.000 1.310 51 T CA 0.349 62.649 62.100 0.333 0.000 1.007 51 T CB 1.865 70.888 68.868 0.258 0.000 1.335 51 T HN 0.955 nan 8.240 nan 0.000 0.504 52 T N -0.545 114.193 114.554 0.308 0.000 3.467 52 T HA 0.322 4.672 4.350 0.000 0.000 0.258 52 T C 1.481 176.281 174.700 0.166 0.000 0.999 52 T CA 0.441 62.661 62.100 0.200 0.000 1.148 52 T CB -0.592 68.368 68.868 0.152 0.000 1.186 52 T HN 0.705 nan 8.240 nan 0.000 0.401 53 G N 1.472 110.380 108.800 0.180 0.000 2.679 53 G HA2 0.455 4.415 3.960 0.000 0.000 0.158 53 G HA3 0.455 4.415 3.960 0.000 0.000 0.158 53 G C -0.196 174.771 174.900 0.112 0.000 1.702 53 G CA 0.415 45.593 45.100 0.130 0.000 1.041 53 G HN 1.047 nan 8.290 nan 0.000 0.507 54 A N -1.632 121.235 122.820 0.079 0.000 2.171 54 A HA 0.463 4.783 4.320 0.000 0.000 0.303 54 A C -0.174 177.408 177.584 -0.003 0.000 1.009 54 A CA -0.661 51.397 52.037 0.035 0.000 1.015 54 A CB 0.415 19.435 19.000 0.033 0.000 1.372 54 A HN 0.378 nan 8.150 nan 0.000 0.355 55 K N 1.392 121.763 120.400 -0.047 0.000 2.455 55 K HA -0.004 4.316 4.320 0.000 0.000 0.269 55 K C 1.006 177.572 176.600 -0.057 0.000 0.972 55 K CA 0.577 56.828 56.287 -0.061 0.000 0.938 55 K CB 0.637 33.063 32.500 -0.122 0.000 0.931 55 K HN 0.831 nan 8.250 nan 0.000 0.507 56 K N 0.547 120.922 120.400 -0.042 0.000 2.699 56 K HA 0.074 4.394 4.320 0.000 0.000 0.205 56 K C 0.580 177.152 176.600 -0.046 0.000 1.008 56 K CA 0.798 57.065 56.287 -0.034 0.000 1.100 56 K CB -0.362 32.125 32.500 -0.022 0.000 0.878 56 K HN 0.579 nan 8.250 nan 0.000 0.496 57 A N 0.646 123.422 122.820 -0.074 0.000 2.767 57 A HA -0.311 4.009 4.320 0.000 0.000 0.282 57 A C 1.265 178.811 177.584 -0.063 0.000 1.416 57 A CA 1.679 53.666 52.037 -0.083 0.000 0.932 57 A CB -2.014 16.949 19.000 -0.061 0.000 0.979 57 A HN 0.796 nan 8.150 nan 0.000 0.616 58 N N -1.227 117.440 118.700 -0.055 0.000 2.684 58 N HA 0.038 4.778 4.740 0.000 0.000 0.220 58 N C 1.467 176.952 175.510 -0.042 0.000 1.037 58 N CA 0.372 53.398 53.050 -0.040 0.000 0.975 58 N CB 0.111 38.581 38.487 -0.028 0.000 1.426 58 N HN 0.510 nan 8.380 nan 0.000 0.450 59 R N 1.632 122.106 120.500 -0.044 0.000 2.357 59 R HA 0.034 4.374 4.340 0.000 0.000 0.202 59 R C 0.301 176.568 176.300 -0.055 0.000 1.047 59 R CA 0.084 56.160 56.100 -0.040 0.000 1.034 59 R CB -0.463 29.817 30.300 -0.033 0.000 0.875 59 R HN 0.197 nan 8.270 nan 0.000 0.473 60 V N 0.776 120.642 119.914 -0.081 0.000 2.439 60 V HA 0.123 4.243 4.120 0.000 0.000 0.271 60 V C 0.749 176.805 176.094 -0.063 0.000 1.040 60 V CA -0.789 61.446 62.300 -0.109 0.000 1.002 60 V CB 0.518 32.230 31.823 -0.184 0.000 1.000 60 V HN 0.128 nan 8.190 nan 0.000 0.477 61 T N 2.183 116.714 114.554 -0.038 0.000 2.913 61 T HA 0.368 4.718 4.350 0.000 0.000 0.297 61 T C 0.917 175.619 174.700 0.003 0.000 1.029 61 T CA -0.357 61.736 62.100 -0.011 0.000 1.104 61 T CB 1.283 70.152 68.868 0.002 0.000 0.964 61 T HN 0.684 nan 8.240 nan 0.000 0.532 62 K N 2.147 122.552 120.400 0.009 0.000 2.044 62 K HA -0.018 4.302 4.320 0.000 0.000 0.210 62 K C -0.791 175.838 176.600 0.049 0.000 1.049 62 K CA 1.509 57.809 56.287 0.023 0.000 0.927 62 K CB -1.683 30.828 32.500 0.018 0.000 0.713 62 K HN 0.487 nan 8.250 nan 0.000 0.443 63 P HA -0.147 nan 4.420 nan 0.000 0.219 63 P C 0.728 178.097 177.300 0.114 0.000 1.146 63 P CA 1.231 64.372 63.100 0.067 0.000 0.808 63 P CB 0.143 31.870 31.700 0.046 0.000 0.779 64 E N -0.441 119.825 120.200 0.111 0.000 2.005 64 E HA -0.067 4.283 4.350 0.000 0.000 0.191 64 E C 2.131 178.935 176.600 0.340 0.000 0.987 64 E CA 0.977 57.494 56.400 0.195 0.000 0.814 64 E CB -0.679 29.075 29.700 0.091 0.000 0.772 64 E HN 0.028 nan 8.360 nan 0.000 0.453 65 A N 1.045 123.948 122.820 0.138 0.000 2.139 65 A HA -0.138 4.182 4.320 0.000 0.000 0.221 65 A C 2.228 179.947 177.584 0.225 0.000 1.159 65 A CA 1.659 53.771 52.037 0.125 0.000 0.662 65 A CB -1.045 17.944 19.000 -0.018 0.000 0.796 65 A HN 0.392 nan 8.150 nan 0.000 0.463 66 G N -1.416 107.496 108.800 0.186 0.000 2.408 66 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 66 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 66 G C 1.622 176.626 174.900 0.173 0.000 1.150 66 G CA 1.190 46.374 45.100 0.142 0.000 0.776 66 G HN 0.705 nan 8.290 nan 0.000 0.542 67 H N 0.109 119.255 119.070 0.126 0.000 2.333 67 H HA 0.051 4.607 4.556 0.000 0.000 0.302 67 H C 2.266 177.610 175.328 0.026 0.000 1.075 67 H CA 0.933 57.004 56.048 0.038 0.000 1.348 67 H CB -0.347 29.395 29.762 -0.032 0.000 1.393 67 H HN 0.299 nan 8.280 nan 0.000 0.509 68 F N 1.344 121.464 119.950 0.283 0.000 2.046 68 F HA -0.153 4.374 4.527 0.000 0.000 0.297 68 F C 3.115 178.975 175.800 0.100 0.000 1.123 68 F CA 1.611 59.725 58.000 0.190 0.000 1.199 68 F CB -1.062 37.993 39.000 0.092 0.000 0.972 68 F HN 0.275 nan 8.300 nan 0.000 0.474 69 A N -0.280 122.707 122.820 0.279 0.000 2.024 69 A HA -0.243 4.077 4.320 0.000 0.000 0.220 69 A C 2.302 179.934 177.584 0.079 0.000 1.164 69 A CA 1.707 53.830 52.037 0.143 0.000 0.643 69 A CB -0.753 18.309 19.000 0.103 0.000 0.806 69 A HN 0.267 nan 8.150 nan 0.000 0.451 70 K N -0.048 120.383 120.400 0.050 0.000 2.097 70 K HA -0.053 4.267 4.320 0.000 0.000 0.206 70 K C 1.132 177.710 176.600 -0.038 0.000 1.049 70 K CA 1.440 57.708 56.287 -0.032 0.000 0.933 70 K CB -0.337 32.082 32.500 -0.136 0.000 0.717 70 K HN 0.484 nan 8.250 nan 0.000 0.442 71 A N -0.559 122.252 122.820 -0.014 0.000 3.934 71 A HA 0.547 4.867 4.320 0.000 0.000 0.163 71 A C 0.417 178.032 177.584 0.052 0.000 1.103 71 A CA 0.071 52.108 52.037 0.001 0.000 1.170 71 A CB -0.283 18.705 19.000 -0.020 0.000 1.564 71 A HN 0.182 nan 8.150 nan 0.000 0.705 72 G N 0.477 109.315 108.800 0.064 0.000 3.213 72 G HA2 0.436 4.396 3.960 0.000 0.000 0.263 72 G HA3 0.436 4.396 3.960 0.000 0.000 0.263 72 G C 0.188 175.172 174.900 0.139 0.000 0.829 72 G CA 0.261 45.413 45.100 0.087 0.000 1.983 72 G HN 0.964 nan 8.290 nan 0.000 0.616 73 V N 0.852 120.871 119.914 0.175 0.000 2.928 73 V HA 0.190 4.310 4.120 0.000 0.000 0.307 73 V C 0.720 176.948 176.094 0.222 0.000 1.105 73 V CA 1.132 63.601 62.300 0.282 0.000 1.223 73 V CB 1.067 33.027 31.823 0.228 0.000 0.930 73 V HN 0.833 nan 8.190 nan 0.000 0.499 74 E N 3.516 123.878 120.200 0.270 0.000 2.450 74 E HA 0.401 4.751 4.350 0.000 0.000 0.097 74 E C -0.030 176.628 176.600 0.097 0.000 0.772 74 E CA 0.452 56.941 56.400 0.148 0.000 1.437 74 E CB 0.322 30.111 29.700 0.149 0.000 1.093 74 E HN 1.644 nan 8.360 nan 0.000 0.449 75 A N -0.262 122.537 122.820 -0.034 0.000 6.226 75 A HA 0.201 4.521 4.320 0.000 0.000 0.254 75 A C 0.670 178.302 177.584 0.079 0.000 2.160 75 A CA 0.713 52.538 52.037 -0.354 0.000 0.705 75 A CB -1.508 17.355 19.000 -0.227 0.000 1.036 75 A HN 1.209 nan 8.150 nan 0.000 0.366 76 G N -2.984 105.830 108.800 0.024 0.000 2.379 76 G HA2 0.477 4.437 3.960 0.000 0.000 0.609 76 G HA3 0.477 4.437 3.960 0.000 0.000 0.609 76 G C 0.030 175.018 174.900 0.147 0.000 1.484 76 G CA 0.649 45.852 45.100 0.171 0.000 0.921 76 G HN 1.380 nan 8.290 nan 0.000 0.658 77 R N 0.203 120.812 120.500 0.183 0.000 2.179 77 R HA -0.038 4.302 4.340 0.000 0.000 0.238 77 R C 1.781 178.098 176.300 0.028 0.000 1.119 77 R CA 2.731 58.931 56.100 0.166 0.000 0.915 77 R CB -0.383 30.135 30.300 0.365 0.000 0.870 77 R HN 1.229 nan 8.270 nan 0.000 0.432 78 G N -1.833 106.858 108.800 -0.181 0.000 2.846 78 G HA2 0.505 4.465 3.960 0.000 0.000 0.299 78 G HA3 0.505 4.465 3.960 0.000 0.000 0.299 78 G C -1.706 172.719 174.900 -0.792 0.000 1.242 78 G CA -0.746 44.020 45.100 -0.555 0.000 0.800 78 G HN -0.025 nan 8.290 nan 0.000 0.538 79 L N -0.028 120.606 121.223 -0.982 0.000 2.365 79 L HA 0.641 4.981 4.340 0.000 0.000 0.273 79 L C -1.278 175.085 176.870 -0.846 0.000 1.000 79 L CA -0.830 53.597 54.840 -0.690 0.000 0.819 79 L CB 1.437 43.207 42.059 -0.482 0.000 1.284 79 L HN 0.546 nan 8.230 nan 0.000 0.418 80 W N 1.444 122.709 121.300 -0.057 0.000 2.830 80 W HA 0.397 5.057 4.660 0.000 0.000 0.335 80 W C 0.183 176.628 176.519 -0.123 0.000 1.043 80 W CA -0.529 56.748 57.345 -0.112 0.000 1.239 80 W CB 2.350 31.727 29.460 -0.138 0.000 1.378 80 W HN 0.578 nan 8.180 nan 0.000 0.456 81 E N 0.883 121.102 120.200 0.032 0.000 2.391 81 E HA 0.360 4.710 4.350 0.000 0.000 0.255 81 E C -1.242 175.307 176.600 -0.086 0.000 1.187 81 E CA 0.374 56.801 56.400 0.044 0.000 0.941 81 E CB 0.567 30.311 29.700 0.072 0.000 1.010 81 E HN 0.163 nan 8.360 nan 0.000 0.458 82 F N 1.415 121.443 119.950 0.130 0.000 3.256 82 F HA 0.204 4.731 4.527 0.000 0.000 0.406 82 F C -0.695 175.159 175.800 0.090 0.000 1.157 82 F CA -0.609 57.451 58.000 0.100 0.000 1.278 82 F CB 0.572 39.617 39.000 0.075 0.000 2.424 82 F HN 0.236 nan 8.300 nan 0.000 0.675 83 R N 2.803 123.471 120.500 0.281 0.000 2.501 83 R HA 0.232 4.572 4.340 0.000 0.000 0.319 83 R C -0.490 175.919 176.300 0.181 0.000 0.913 83 R CA 0.418 56.655 56.100 0.228 0.000 1.104 83 R CB -0.006 30.406 30.300 0.186 0.000 0.901 83 R HN 0.481 nan 8.270 nan 0.000 0.407 84 L N 0.189 121.488 121.223 0.127 0.000 2.183 84 L HA 1.005 5.345 4.340 0.000 0.000 0.253 84 L C -0.502 176.397 176.870 0.047 0.000 1.048 84 L CA -1.418 53.463 54.840 0.069 0.000 0.890 84 L CB 0.994 43.070 42.059 0.027 0.000 1.476 84 L HN 0.547 nan 8.230 nan 0.000 0.455 85 A N -1.104 121.728 122.820 0.020 0.000 2.590 85 A HA 0.681 5.001 4.320 0.000 0.000 0.296 85 A C -1.350 176.233 177.584 -0.002 0.000 1.050 85 A CA -0.463 51.583 52.037 0.014 0.000 0.697 85 A CB 0.812 19.829 19.000 0.027 0.000 1.277 85 A HN 0.889 nan 8.150 nan 0.000 0.411 86 E N -0.554 119.644 120.200 -0.004 0.000 2.252 86 E HA -0.034 4.316 4.350 0.000 0.000 0.199 86 E C 0.284 176.870 176.600 -0.024 0.000 1.352 86 E CA 2.066 58.459 56.400 -0.010 0.000 0.682 86 E CB -1.891 27.805 29.700 -0.006 0.000 1.142 86 E HN 2.615 nan 8.360 nan 0.000 0.367 87 G N 0.184 108.965 108.800 -0.032 0.000 2.661 87 G HA2 0.226 4.186 3.960 0.000 0.000 0.262 87 G HA3 0.226 4.186 3.960 0.000 0.000 0.262 87 G C -0.360 174.496 174.900 -0.073 0.000 1.310 87 G CA -0.309 44.759 45.100 -0.054 0.000 1.160 87 G HN 0.098 nan 8.290 nan 0.000 0.598 88 E N 0.985 121.136 120.200 -0.081 0.000 3.262 88 E HA 0.847 5.197 4.350 0.000 0.000 0.257 88 E C 0.226 176.716 176.600 -0.184 0.000 1.195 88 E CA -0.769 55.573 56.400 -0.098 0.000 1.160 88 E CB 0.867 30.531 29.700 -0.060 0.000 1.416 88 E HN 0.473 nan 8.360 nan 0.000 0.630 89 E N -0.926 119.159 120.200 -0.191 0.000 2.408 89 E HA 0.400 4.750 4.350 0.000 0.000 0.275 89 E C -1.326 175.154 176.600 -0.201 0.000 0.935 89 E CA -0.723 55.473 56.400 -0.339 0.000 0.775 89 E CB 0.926 30.484 29.700 -0.237 0.000 1.277 89 E HN 0.214 nan 8.360 nan 0.000 0.455 90 F N 1.912 121.851 119.950 -0.018 0.000 2.506 90 F HA 0.058 4.585 4.527 0.000 0.000 0.369 90 F C 2.003 177.796 175.800 -0.012 0.000 1.114 90 F CA 0.022 58.013 58.000 -0.015 0.000 1.121 90 F CB -0.556 38.437 39.000 -0.012 0.000 1.104 90 F HN 0.551 nan 8.300 nan 0.000 0.564 91 T N 2.582 117.222 114.554 0.144 0.000 2.212 91 T HA -0.320 4.030 4.350 0.000 0.000 0.200 91 T C 1.132 175.876 174.700 0.073 0.000 1.643 91 T CA 1.910 64.053 62.100 0.072 0.000 1.063 91 T CB -0.525 68.371 68.868 0.045 0.000 0.833 91 T HN 0.422 nan 8.240 nan 0.000 0.418 92 V N 2.106 122.064 119.914 0.073 0.000 2.975 92 V HA 0.324 4.444 4.120 0.000 0.000 0.300 92 V C 1.303 177.448 176.094 0.085 0.000 1.186 92 V CA 0.252 62.592 62.300 0.066 0.000 1.311 92 V CB -0.220 31.637 31.823 0.056 0.000 0.917 92 V HN 0.924 nan 8.190 nan 0.000 0.512 93 G N 4.880 113.725 108.800 0.075 0.000 2.317 93 G HA2 -0.168 3.792 3.960 0.000 0.000 0.286 93 G HA3 -0.168 3.792 3.960 0.000 0.000 0.286 93 G C 0.554 175.507 174.900 0.089 0.000 0.839 93 G CA 0.841 45.988 45.100 0.078 0.000 1.389 93 G HN 1.084 nan 8.290 nan 0.000 0.344 94 Q N 1.665 121.518 119.800 0.089 0.000 2.436 94 Q HA 0.005 4.345 4.340 0.000 0.000 0.209 94 Q C 0.997 177.039 176.000 0.069 0.000 0.965 94 Q CA 0.635 56.507 55.803 0.115 0.000 0.910 94 Q CB -0.013 28.754 28.738 0.048 0.000 0.980 94 Q HN 0.649 nan 8.270 nan 0.000 0.491 95 S N -0.354 115.374 115.700 0.047 0.000 3.471 95 S HA -0.149 4.321 4.470 0.000 0.000 0.577 95 S C -0.736 173.865 174.600 0.001 0.000 0.626 95 S CA -0.014 58.207 58.200 0.035 0.000 1.399 95 S CB -0.898 62.330 63.200 0.046 0.000 0.984 95 S HN 0.376 nan 8.310 nan 0.000 0.905 96 I N 3.726 124.283 120.570 -0.022 0.000 2.460 96 I HA 0.720 4.890 4.170 0.000 0.000 0.298 96 I C 0.539 176.624 176.117 -0.052 0.000 0.989 96 I CA 0.006 61.265 61.300 -0.069 0.000 1.173 96 I CB 1.993 39.915 38.000 -0.131 0.000 1.338 96 I HN 0.449 nan 8.210 nan 0.000 0.456 97 S N 2.654 118.315 115.700 -0.065 0.000 2.837 97 S HA 0.523 4.993 4.470 0.000 0.000 0.314 97 S C 1.054 175.627 174.600 -0.045 0.000 1.098 97 S CA -0.593 57.588 58.200 -0.032 0.000 0.903 97 S CB 1.304 64.499 63.200 -0.009 0.000 1.310 97 S HN 0.343 nan 8.310 nan 0.000 0.581 98 V N 2.088 122.014 119.914 0.020 0.000 2.594 98 V HA -0.113 4.007 4.120 0.000 0.000 0.253 98 V C 2.113 178.236 176.094 0.048 0.000 1.069 98 V CA 2.303 64.657 62.300 0.090 0.000 1.082 98 V CB -1.518 30.367 31.823 0.104 0.000 0.680 98 V HN 0.895 nan 8.190 nan 0.000 0.469 99 E N 1.131 121.328 120.200 -0.005 0.000 2.333 99 E HA -0.230 4.120 4.350 0.000 0.000 0.200 99 E C 1.953 178.504 176.600 -0.082 0.000 1.010 99 E CA 1.056 57.443 56.400 -0.022 0.000 0.841 99 E CB -0.769 28.915 29.700 -0.027 0.000 0.757 99 E HN 0.476 nan 8.360 nan 0.000 0.508 100 L N 0.276 121.384 121.223 -0.191 0.000 2.012 100 L HA -0.096 4.244 4.340 0.000 0.000 0.210 100 L C 0.941 177.581 176.870 -0.384 0.000 1.073 100 L CA 1.726 56.337 54.840 -0.383 0.000 0.748 100 L CB -0.546 41.114 42.059 -0.665 0.000 0.891 100 L HN 0.182 nan 8.230 nan 0.000 0.431 101 F N 0.161 120.081 119.950 -0.050 0.000 2.913 101 F HA 0.197 4.724 4.527 0.000 0.000 0.306 101 F C 1.716 177.498 175.800 -0.030 0.000 1.205 101 F CA -0.009 57.966 58.000 -0.041 0.000 1.359 101 F CB -0.599 38.378 39.000 -0.038 0.000 1.260 101 F HN 0.108 nan 8.300 nan 0.000 0.545 102 A N -0.275 122.583 122.820 0.064 0.000 1.826 102 A HA -0.114 4.206 4.320 0.000 0.000 0.214 102 A C 1.204 178.816 177.584 0.047 0.000 1.212 102 A CA 1.079 53.142 52.037 0.044 0.000 0.605 102 A CB -0.318 18.684 19.000 0.004 0.000 0.861 102 A HN 0.174 nan 8.150 nan 0.000 0.447 103 D N 0.336 120.753 120.400 0.030 0.000 2.741 103 D HA 0.458 5.098 4.640 0.000 0.000 0.233 103 D C -1.006 175.321 176.300 0.045 0.000 1.160 103 D CA 0.324 54.341 54.000 0.028 0.000 1.003 103 D CB 0.388 41.195 40.800 0.011 0.000 1.064 103 D HN 0.016 nan 8.370 nan 0.000 0.503 104 V N 1.074 121.030 119.914 0.071 0.000 3.049 104 V HA 0.377 4.497 4.120 0.000 0.000 0.309 104 V C 0.603 176.729 176.094 0.054 0.000 1.148 104 V CA -0.846 61.508 62.300 0.090 0.000 0.990 104 V CB 2.789 34.734 31.823 0.203 0.000 1.039 104 V HN -0.026 nan 8.190 nan 0.000 0.430 105 K N 1.026 121.444 120.400 0.031 0.000 2.558 105 K HA 0.361 4.681 4.320 0.000 0.000 0.215 105 K C 1.022 177.613 176.600 -0.015 0.000 1.298 105 K CA 0.199 56.487 56.287 0.002 0.000 1.008 105 K CB 0.382 32.883 32.500 0.003 0.000 1.073 105 K HN 0.528 nan 8.250 nan 0.000 0.606 106 K N 0.211 120.608 120.400 -0.006 0.000 2.011 106 K HA 0.260 4.580 4.320 0.000 0.000 0.216 106 K C -0.247 176.315 176.600 -0.063 0.000 1.026 106 K CA 0.910 57.187 56.287 -0.018 0.000 0.987 106 K CB -0.297 32.209 32.500 0.010 0.000 0.907 106 K HN -0.136 nan 8.250 nan 0.000 0.448 107 V N 0.852 120.715 119.914 -0.085 0.000 3.494 107 V HA -0.193 3.927 4.120 0.000 0.000 0.500 107 V C -0.154 175.878 176.094 -0.103 0.000 0.682 107 V CA 0.836 63.032 62.300 -0.174 0.000 2.050 107 V CB -0.340 31.323 31.823 -0.266 0.000 2.483 107 V HN 0.619 nan 8.190 nan 0.000 0.507 108 D N 0.514 120.856 120.400 -0.097 0.000 2.929 108 D HA 0.410 5.050 4.640 0.000 0.000 0.291 108 D C 0.206 176.466 176.300 -0.067 0.000 1.086 108 D CA 1.357 55.324 54.000 -0.055 0.000 0.971 108 D CB 0.743 41.533 40.800 -0.016 0.000 1.275 108 D HN 1.098 nan 8.370 nan 0.000 0.469 109 V N 1.128 120.994 119.914 -0.079 0.000 3.478 109 V HA -0.148 3.972 4.120 0.000 0.000 0.490 109 V C -0.915 175.145 176.094 -0.057 0.000 0.682 109 V CA 0.464 62.716 62.300 -0.080 0.000 2.029 109 V CB -1.430 30.340 31.823 -0.088 0.000 2.466 109 V HN 0.254 nan 8.190 nan 0.000 0.504 110 T N 4.567 119.087 114.554 -0.057 0.000 3.008 110 T HA 0.666 5.016 4.350 0.000 0.000 0.328 110 T C 0.517 175.181 174.700 -0.060 0.000 1.020 110 T CA 0.124 62.194 62.100 -0.050 0.000 1.043 110 T CB 1.593 70.438 68.868 -0.039 0.000 1.010 110 T HN 1.253 nan 8.240 nan 0.000 0.466 111 G N 1.672 110.441 108.800 -0.051 0.000 2.641 111 G HA2 0.539 4.499 3.960 0.000 0.000 0.239 111 G HA3 0.539 4.499 3.960 0.000 0.000 0.239 111 G C 1.144 176.026 174.900 -0.030 0.000 1.402 111 G CA 0.029 45.100 45.100 -0.047 0.000 1.046 111 G HN 0.604 nan 8.290 nan 0.000 0.565 112 T N -2.625 111.916 114.554 -0.020 0.000 2.697 112 T HA 0.344 4.694 4.350 0.000 0.000 0.244 112 T C 1.170 175.856 174.700 -0.023 0.000 1.090 112 T CA 1.523 63.616 62.100 -0.012 0.000 1.255 112 T CB -0.386 68.480 68.868 -0.003 0.000 0.931 112 T HN 1.128 nan 8.240 nan 0.000 0.406 113 S N -0.988 114.696 115.700 -0.026 0.000 2.721 113 S HA 0.245 4.715 4.470 0.000 0.000 0.283 113 S C -0.030 174.548 174.600 -0.037 0.000 1.220 113 S CA -0.074 58.104 58.200 -0.037 0.000 1.138 113 S CB 0.090 63.262 63.200 -0.047 0.000 1.284 113 S HN 0.668 nan 8.310 nan 0.000 0.459 114 K N 0.634 121.004 120.400 -0.049 0.000 2.015 114 K HA 0.488 4.808 4.320 0.000 0.000 0.215 114 K C 1.197 177.775 176.600 -0.037 0.000 1.027 114 K CA 0.917 57.178 56.287 -0.044 0.000 0.960 114 K CB -0.823 31.640 32.500 -0.060 0.000 0.798 114 K HN 1.599 nan 8.250 nan 0.000 0.447 115 G N 1.031 109.797 108.800 -0.057 0.000 2.332 115 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 115 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 115 G C 0.541 175.417 174.900 -0.040 0.000 1.041 115 G CA -0.144 44.931 45.100 -0.042 0.000 0.836 115 G HN 0.087 nan 8.290 nan 0.000 0.530 116 K N 0.695 121.022 120.400 -0.122 0.000 1.965 116 K HA 0.137 4.457 4.320 0.000 0.000 0.214 116 K C 2.450 178.877 176.600 -0.288 0.000 1.046 116 K CA 2.013 58.163 56.287 -0.228 0.000 0.944 116 K CB -0.880 31.233 32.500 -0.645 0.000 0.726 116 K HN 1.370 nan 8.250 nan 0.000 0.441 117 G N 1.503 110.067 108.800 -0.394 0.000 3.548 117 G HA2 -0.439 3.521 3.960 0.000 0.000 0.224 117 G HA3 -0.439 3.521 3.960 0.000 0.000 0.224 117 G C 1.261 175.997 174.900 -0.274 0.000 1.351 117 G CA 0.905 45.857 45.100 -0.246 0.000 0.905 117 G HN 0.334 nan 8.290 nan 0.000 0.561 118 F N 1.135 121.053 119.950 -0.052 0.000 2.214 118 F HA 0.230 4.757 4.527 0.000 0.000 0.302 118 F C 2.184 177.949 175.800 -0.059 0.000 1.063 118 F CA 1.608 59.581 58.000 -0.045 0.000 1.319 118 F CB -1.085 37.893 39.000 -0.038 0.000 1.046 118 F HN 2.045 nan 8.300 nan 0.000 0.505 119 A N 0.306 122.767 122.820 -0.599 0.000 5.457 119 A HA 0.205 4.525 4.320 0.000 0.000 0.283 119 A C 1.312 178.843 177.584 -0.088 0.000 2.087 119 A CA 1.460 53.269 52.037 -0.381 0.000 0.716 119 A CB -2.181 16.699 19.000 -0.199 0.000 1.174 119 A HN 2.712 nan 8.150 nan 0.000 0.356 120 G N -2.327 106.456 108.800 -0.028 0.000 3.153 120 G HA2 0.464 4.424 3.960 0.000 0.000 0.686 120 G HA3 0.464 4.424 3.960 0.000 0.000 0.686 120 G C 0.791 175.682 174.900 -0.015 0.000 0.995 120 G CA 0.880 46.014 45.100 0.057 0.000 0.783 120 G HN 3.054 nan 8.290 nan 0.000 0.551 121 T N -0.945 113.620 114.554 0.020 0.000 2.560 121 T HA 0.453 4.803 4.350 0.000 0.000 0.354 121 T C 1.787 176.486 174.700 -0.002 0.000 1.051 121 T CA 1.575 63.641 62.100 -0.057 0.000 1.032 121 T CB 0.889 69.848 68.868 0.151 0.000 1.057 121 T HN 2.329 nan 8.240 nan 0.000 0.529 122 V N -1.849 118.066 119.914 0.002 0.000 1.328 122 V HA -0.239 3.881 4.120 0.000 0.000 0.046 122 V C 1.780 177.896 176.094 0.036 0.000 1.825 122 V CA 2.288 64.652 62.300 0.107 0.000 2.663 122 V CB -1.770 30.142 31.823 0.148 0.000 1.538 122 V HN 1.097 nan 8.190 nan 0.000 0.947 123 K N -0.258 120.123 120.400 -0.032 0.000 2.424 123 K HA 0.185 4.505 4.320 0.000 0.000 0.200 123 K C 1.861 178.346 176.600 -0.191 0.000 1.279 123 K CA 0.872 57.133 56.287 -0.043 0.000 0.918 123 K CB 0.476 33.015 32.500 0.065 0.000 1.287 123 K HN 0.513 nan 8.250 nan 0.000 0.502 124 R N -0.972 119.314 120.500 -0.356 0.000 2.240 124 R HA 0.002 4.342 4.340 0.000 0.000 0.203 124 R C 0.639 176.376 176.300 -0.939 0.000 1.011 124 R CA 1.193 56.870 56.100 -0.705 0.000 1.007 124 R CB -0.129 29.661 30.300 -0.851 0.000 0.911 124 R HN 0.203 nan 8.270 nan 0.000 0.468 125 W N -0.342 120.762 121.300 -0.327 0.000 2.079 125 W HA 0.367 5.027 4.660 -0.000 0.000 0.285 125 W C -0.572 175.794 176.519 -0.255 0.000 0.891 125 W CA -0.737 56.369 57.345 -0.398 0.000 1.308 125 W CB 0.430 29.371 29.460 -0.864 0.000 1.047 125 W HN 0.006 nan 8.180 nan 0.000 0.522 126 N N 1.102 119.815 118.700 0.020 0.000 2.714 126 N HA -0.222 4.518 4.740 0.000 0.000 0.253 126 N C 0.111 175.773 175.510 0.254 0.000 1.024 126 N CA 0.190 53.305 53.050 0.108 0.000 0.726 126 N CB -1.413 37.139 38.487 0.109 0.000 0.908 126 N HN 0.179 nan 8.380 nan 0.000 0.542 127 F N 0.360 120.395 119.950 0.142 0.000 2.050 127 F HA 0.238 4.765 4.527 0.000 0.000 0.251 127 F C 1.533 177.379 175.800 0.076 0.000 1.053 127 F CA -0.386 57.680 58.000 0.110 0.000 1.191 127 F CB 0.402 39.475 39.000 0.121 0.000 1.806 127 F HN -0.030 nan 8.300 nan 0.000 0.529 128 R N -0.302 120.359 120.500 0.267 0.000 2.513 128 R HA 0.257 4.597 4.340 0.000 0.000 0.301 128 R C -1.172 175.196 176.300 0.114 0.000 0.968 128 R CA -0.603 55.578 56.100 0.135 0.000 0.872 128 R CB 1.911 32.248 30.300 0.061 0.000 1.177 128 R HN 0.384 nan 8.270 nan 0.000 0.444 129 T N 3.584 118.200 114.554 0.104 0.000 2.853 129 T HA 0.033 4.383 4.350 0.000 0.000 0.298 129 T C 0.440 175.185 174.700 0.076 0.000 0.978 129 T CA 0.139 62.297 62.100 0.097 0.000 1.152 129 T CB 0.610 69.528 68.868 0.083 0.000 0.914 129 T HN 0.330 nan 8.240 nan 0.000 0.539 130 Q N 1.565 121.415 119.800 0.083 0.000 2.544 130 Q HA 0.069 4.409 4.340 0.000 0.000 0.194 130 Q C -0.026 176.028 176.000 0.089 0.000 1.104 130 Q CA -0.727 55.117 55.803 0.069 0.000 1.131 130 Q CB 0.360 29.138 28.738 0.066 0.000 1.210 130 Q HN 0.542 nan 8.270 nan 0.000 0.639 131 D N 0.858 121.308 120.400 0.084 0.000 2.503 131 D HA -0.026 4.614 4.640 0.000 0.000 0.280 131 D C 0.585 176.985 176.300 0.168 0.000 1.405 131 D CA 0.283 54.347 54.000 0.107 0.000 1.049 131 D CB 0.432 41.294 40.800 0.102 0.000 1.127 131 D HN 0.576 nan 8.370 nan 0.000 0.551 132 A N 2.804 125.690 122.820 0.111 0.000 1.986 132 A HA -0.161 4.159 4.320 0.000 0.000 0.220 132 A C 1.520 179.114 177.584 0.017 0.000 1.171 132 A CA 1.801 53.848 52.037 0.016 0.000 0.640 132 A CB 0.144 19.121 19.000 -0.038 0.000 0.811 132 A HN 0.541 nan 8.150 nan 0.000 0.451 133 T N -4.791 109.835 114.554 0.120 0.000 2.544 133 T HA 0.426 4.776 4.350 0.000 0.000 0.231 133 T C -0.390 174.430 174.700 0.199 0.000 0.794 133 T CA 0.256 62.421 62.100 0.109 0.000 1.261 133 T CB 0.291 69.157 68.868 -0.004 0.000 1.525 133 T HN 0.426 nan 8.240 nan 0.000 0.477 134 H N 0.378 119.473 119.070 0.042 0.000 2.692 134 H HA -0.202 4.354 4.556 0.000 0.000 0.316 134 H C 0.903 176.255 175.328 0.040 0.000 1.176 134 H CA 1.559 57.627 56.048 0.034 0.000 1.142 134 H CB -1.627 28.151 29.762 0.027 0.000 1.475 134 H HN 1.333 nan 8.280 nan 0.000 0.423 135 G N 0.940 109.803 108.800 0.105 0.000 2.596 135 G HA2 -0.349 3.611 3.960 0.000 0.000 0.258 135 G HA3 -0.349 3.611 3.960 0.000 0.000 0.258 135 G C 0.038 174.993 174.900 0.093 0.000 1.207 135 G CA 0.798 45.947 45.100 0.082 0.000 0.954 135 G HN 1.198 nan 8.290 nan 0.000 0.551 136 N N -0.669 118.068 118.700 0.062 0.000 2.408 136 N HA 0.037 4.777 4.740 0.000 0.000 0.293 136 N C -0.310 175.169 175.510 -0.052 0.000 1.433 136 N CA 1.389 54.456 53.050 0.027 0.000 0.637 136 N CB -0.796 37.741 38.487 0.084 0.000 0.941 136 N HN 1.442 nan 8.380 nan 0.000 0.499 137 S N 4.771 120.430 115.700 -0.068 0.000 2.499 137 S HA 0.437 4.907 4.470 0.000 0.000 0.279 137 S C 0.433 174.941 174.600 -0.153 0.000 1.219 137 S CA -0.835 57.304 58.200 -0.103 0.000 1.062 137 S CB 1.264 64.434 63.200 -0.048 0.000 0.978 137 S HN 0.638 nan 8.310 nan 0.000 0.489 138 L N 1.457 122.548 121.223 -0.221 0.000 3.941 138 L HA -0.169 4.171 4.340 0.000 0.000 0.455 138 L C 0.824 177.597 176.870 -0.163 0.000 1.179 138 L CA 0.836 55.563 54.840 -0.187 0.000 0.782 138 L CB -3.076 38.933 42.059 -0.084 0.000 1.679 138 L HN 0.942 nan 8.230 nan 0.000 0.871 139 S N -2.421 113.130 115.700 -0.249 0.000 3.041 139 S HA 0.188 4.658 4.470 0.000 0.000 0.244 139 S C 1.440 176.015 174.600 -0.042 0.000 0.837 139 S CA -0.295 57.843 58.200 -0.103 0.000 1.206 139 S CB 0.108 63.275 63.200 -0.056 0.000 1.218 139 S HN 0.534 nan 8.310 nan 0.000 0.591 140 H N 2.520 121.612 119.070 0.038 0.000 2.251 140 H HA -0.027 4.529 4.556 0.000 0.000 0.294 140 H C 1.103 176.460 175.328 0.049 0.000 1.078 140 H CA 1.832 57.905 56.048 0.041 0.000 1.246 140 H CB -0.149 29.635 29.762 0.037 0.000 1.358 140 H HN 0.607 nan 8.280 nan 0.000 0.488 141 R N 0.029 120.644 120.500 0.191 0.000 2.435 141 R HA 0.577 4.917 4.340 0.000 0.000 0.308 141 R C -1.247 175.130 176.300 0.129 0.000 0.975 141 R CA -0.509 55.678 56.100 0.146 0.000 0.867 141 R CB 1.598 31.982 30.300 0.140 0.000 1.171 141 R HN 0.033 nan 8.270 nan 0.000 0.470 142 V N -0.706 119.287 119.914 0.131 0.000 3.300 142 V HA 0.423 4.543 4.120 0.000 0.000 0.289 142 V C -2.223 173.965 176.094 0.156 0.000 1.533 142 V CA -1.806 60.575 62.300 0.135 0.000 1.059 142 V CB 1.159 33.033 31.823 0.084 0.000 1.161 142 V HN 0.432 nan 8.190 nan 0.000 0.462 143 P HA 0.095 nan 4.420 nan 0.000 0.211 143 P C 0.750 178.062 177.300 0.020 0.000 1.181 143 P CA 2.474 65.679 63.100 0.175 0.000 0.929 143 P CB -0.331 31.482 31.700 0.188 0.000 0.789 144 G N -0.174 108.640 108.800 0.024 0.000 3.413 144 G HA2 -0.008 3.952 3.960 0.000 0.000 0.556 144 G HA3 -0.008 3.952 3.960 0.000 0.000 0.556 144 G C -0.085 174.794 174.900 -0.035 0.000 0.870 144 G CA -0.131 44.962 45.100 -0.011 0.000 0.729 144 G HN 0.516 nan 8.290 nan 0.000 0.428 145 S N 0.276 115.966 115.700 -0.017 0.000 3.580 145 S HA -0.203 4.267 4.470 0.000 0.000 0.472 145 S C 1.511 176.099 174.600 -0.020 0.000 0.730 145 S CA 1.478 59.667 58.200 -0.018 0.000 1.324 145 S CB -1.040 62.142 63.200 -0.030 0.000 1.439 145 S HN 2.034 nan 8.310 nan 0.000 0.676 146 I N 3.246 123.820 120.570 0.007 0.000 2.729 146 I HA 0.449 4.619 4.170 0.000 0.000 0.256 146 I C 1.644 177.788 176.117 0.044 0.000 1.115 146 I CA 0.275 61.589 61.300 0.024 0.000 1.446 146 I CB -0.752 37.275 38.000 0.045 0.000 1.176 146 I HN 0.584 nan 8.210 nan 0.000 0.446 147 G N 0.534 109.361 108.800 0.045 0.000 2.714 147 G HA2 0.419 4.379 3.960 0.000 0.000 0.197 147 G HA3 0.419 4.379 3.960 0.000 0.000 0.197 147 G C 0.413 175.358 174.900 0.076 0.000 1.449 147 G CA 0.182 45.327 45.100 0.075 0.000 1.065 147 G HN 0.443 nan 8.290 nan 0.000 0.575 148 Q N -2.268 117.580 119.800 0.080 0.000 2.477 148 Q HA 0.270 4.610 4.340 0.000 0.000 0.197 148 Q C 0.305 176.327 176.000 0.037 0.000 0.706 148 Q CA -0.273 55.569 55.803 0.065 0.000 0.900 148 Q CB 1.081 29.883 28.738 0.106 0.000 1.285 148 Q HN 0.451 nan 8.270 nan 0.000 0.504 149 N N -0.745 117.975 118.700 0.033 0.000 3.235 149 N HA -0.107 4.633 4.740 0.000 0.000 0.329 149 N C -0.348 175.165 175.510 0.004 0.000 1.303 149 N CA 0.225 53.283 53.050 0.014 0.000 0.820 149 N CB -0.119 38.376 38.487 0.015 0.000 1.833 149 N HN 0.081 nan 8.380 nan 0.000 0.370 150 Q N 0.335 120.136 119.800 0.001 0.000 2.061 150 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 150 Q C 1.001 177.000 176.000 -0.002 0.000 0.984 150 Q CA 2.849 58.649 55.803 -0.005 0.000 0.846 150 Q CB -0.350 28.387 28.738 -0.003 0.000 0.902 150 Q HN 0.684 nan 8.270 nan 0.000 0.421 151 T N 1.362 115.923 114.554 0.013 0.000 2.624 151 T HA -0.146 4.204 4.350 0.000 0.000 0.268 151 T C -0.806 173.911 174.700 0.029 0.000 1.041 151 T CA 1.855 63.970 62.100 0.024 0.000 1.159 151 T CB -1.126 67.765 68.868 0.038 0.000 0.863 151 T HN 0.418 nan 8.240 nan 0.000 0.434 152 P HA 0.092 nan 4.420 nan 0.000 0.217 152 P C 1.400 178.626 177.300 -0.123 0.000 1.150 152 P CA 1.472 64.582 63.100 0.018 0.000 0.832 152 P CB -0.433 31.323 31.700 0.093 0.000 0.787 153 G N -0.210 108.541 108.800 -0.083 0.000 2.451 153 G HA2 -0.354 3.606 3.960 0.000 0.000 0.253 153 G HA3 -0.354 3.606 3.960 0.000 0.000 0.253 153 G C 0.449 175.266 174.900 -0.138 0.000 1.033 153 G CA 1.428 46.473 45.100 -0.092 0.000 0.633 153 G HN 0.603 nan 8.290 nan 0.000 0.537 154 K N -1.766 118.485 120.400 -0.247 0.000 2.047 154 K HA 0.803 5.123 4.320 0.000 0.000 0.244 154 K C -1.057 175.316 176.600 -0.377 0.000 1.048 154 K CA -0.584 55.534 56.287 -0.282 0.000 0.871 154 K CB 1.649 33.967 32.500 -0.304 0.000 1.445 154 K HN 0.340 nan 8.250 nan 0.000 0.514 155 V N 2.143 121.858 119.914 -0.332 0.000 2.380 155 V HA 0.287 4.407 4.120 0.000 0.000 0.272 155 V C -0.974 175.018 176.094 -0.171 0.000 1.011 155 V CA -0.836 61.333 62.300 -0.219 0.000 0.826 155 V CB -0.148 31.640 31.823 -0.059 0.000 1.040 155 V HN 0.578 nan 8.190 nan 0.000 0.441 156 F N 2.101 122.043 119.950 -0.014 0.000 2.594 156 F HA -0.048 4.479 4.527 0.000 0.000 0.384 156 F C 1.318 177.107 175.800 -0.019 0.000 1.060 156 F CA 0.330 58.320 58.000 -0.017 0.000 1.278 156 F CB 0.008 38.993 39.000 -0.024 0.000 0.977 156 F HN 0.348 nan 8.300 nan 0.000 0.576 157 K N 1.647 122.128 120.400 0.135 0.000 2.286 157 K HA 0.308 4.628 4.320 0.000 0.000 0.256 157 K C 1.279 177.917 176.600 0.063 0.000 0.999 157 K CA 0.565 56.897 56.287 0.076 0.000 0.908 157 K CB 0.063 32.594 32.500 0.053 0.000 0.981 157 K HN 0.911 nan 8.250 nan 0.000 0.500 158 G N 0.515 109.333 108.800 0.028 0.000 2.253 158 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 158 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 158 G C 0.164 175.007 174.900 -0.095 0.000 0.998 158 G CA -0.068 45.017 45.100 -0.024 0.000 0.621 158 G HN 0.483 nan 8.290 nan 0.000 0.524 159 K N 2.345 122.726 120.400 -0.032 0.000 2.166 159 K HA 0.011 4.331 4.320 0.000 0.000 0.258 159 K C 0.670 177.192 176.600 -0.130 0.000 1.207 159 K CA 0.476 56.734 56.287 -0.048 0.000 1.227 159 K CB -0.338 32.189 32.500 0.044 0.000 0.872 159 K HN 0.560 nan 8.250 nan 0.000 0.426 160 K N 4.643 124.793 120.400 -0.416 0.000 2.441 160 K HA -0.125 4.195 4.320 0.000 0.000 0.273 160 K C 0.444 176.900 176.600 -0.240 0.000 1.090 160 K CA 0.809 56.487 56.287 -1.016 0.000 1.158 160 K CB -0.211 31.173 32.500 -1.860 0.000 0.847 160 K HN 0.555 nan 8.250 nan 0.000 0.483 161 M N -0.025 119.773 119.600 0.330 0.000 2.396 161 M HA 0.416 4.896 4.480 0.000 0.000 0.222 161 M C -0.686 175.837 176.300 0.372 0.000 0.972 161 M CA -0.564 54.977 55.300 0.402 0.000 0.887 161 M CB 1.407 34.153 32.600 0.243 0.000 2.378 161 M HN 0.687 nan 8.290 nan 0.000 0.446 162 A N 2.076 125.047 122.820 0.252 0.000 6.319 162 A HA 0.270 4.590 4.320 0.000 0.000 0.281 162 A C 0.728 178.321 177.584 0.015 0.000 2.002 162 A CA 1.391 53.470 52.037 0.069 0.000 0.752 162 A CB -2.185 16.864 19.000 0.082 0.000 1.139 162 A HN 3.266 nan 8.150 nan 0.000 0.391 163 G N -2.279 106.496 108.800 -0.042 0.000 3.067 163 G HA2 0.488 4.448 3.960 0.000 0.000 0.686 163 G HA3 0.488 4.448 3.960 0.000 0.000 0.686 163 G C -0.448 174.347 174.900 -0.174 0.000 1.119 163 G CA 0.821 45.881 45.100 -0.067 0.000 0.790 163 G HN 2.499 nan 8.290 nan 0.000 0.605 164 Q N 0.799 120.514 119.800 -0.142 0.000 2.658 164 Q HA 0.200 4.540 4.340 0.000 0.000 0.367 164 Q C 0.402 176.242 176.000 -0.268 0.000 1.107 164 Q CA 1.397 57.089 55.803 -0.186 0.000 1.128 164 Q CB 0.218 28.886 28.738 -0.117 0.000 1.099 164 Q HN 1.007 nan 8.270 nan 0.000 0.418 165 M N 4.768 124.155 119.600 -0.354 0.000 2.125 165 M HA 0.617 5.097 4.480 0.000 0.000 0.321 165 M C -0.359 175.768 176.300 -0.289 0.000 0.983 165 M CA 0.704 55.772 55.300 -0.386 0.000 0.934 165 M CB 0.925 33.202 32.600 -0.539 0.000 1.542 165 M HN 0.872 nan 8.290 nan 0.000 0.424 166 G N 2.693 111.369 108.800 -0.207 0.000 2.353 166 G HA2 -0.090 3.870 3.960 0.000 0.000 0.615 166 G HA3 -0.090 3.870 3.960 0.000 0.000 0.615 166 G C -1.459 173.382 174.900 -0.099 0.000 1.280 166 G CA -0.820 44.195 45.100 -0.141 0.000 1.000 166 G HN 0.939 nan 8.290 nan 0.000 0.516 167 N N 0.749 119.408 118.700 -0.068 0.000 2.527 167 N HA -0.106 4.634 4.740 0.000 0.000 0.293 167 N C -0.140 175.345 175.510 -0.042 0.000 1.283 167 N CA 2.212 55.235 53.050 -0.045 0.000 0.702 167 N CB -1.189 37.275 38.487 -0.039 0.000 0.937 167 N HN 1.470 nan 8.380 nan 0.000 0.536 168 E N -1.163 119.016 120.200 -0.035 0.000 3.386 168 E HA 0.222 4.572 4.350 0.000 0.000 0.370 168 E C 0.383 176.969 176.600 -0.024 0.000 1.006 168 E CA -0.897 55.486 56.400 -0.029 0.000 0.812 168 E CB 0.941 30.618 29.700 -0.038 0.000 1.301 168 E HN 0.134 nan 8.360 nan 0.000 0.460 169 R N 0.831 121.322 120.500 -0.014 0.000 2.327 169 R HA -0.316 4.024 4.340 0.000 0.000 0.206 169 R C 0.755 177.043 176.300 -0.021 0.000 1.056 169 R CA 3.079 59.170 56.100 -0.014 0.000 0.564 169 R CB -1.836 28.458 30.300 -0.010 0.000 0.839 169 R HN 1.235 nan 8.270 nan 0.000 0.299 170 V N -1.563 118.339 119.914 -0.020 0.000 4.254 170 V HA -0.250 3.870 4.120 0.000 0.000 0.486 170 V C 0.285 176.365 176.094 -0.024 0.000 0.683 170 V CA 1.345 63.632 62.300 -0.022 0.000 1.904 170 V CB -1.230 30.576 31.823 -0.029 0.000 2.271 170 V HN 0.626 nan 8.190 nan 0.000 0.503 171 T N 2.946 117.488 114.554 -0.020 0.000 2.973 171 T HA 0.764 5.114 4.350 0.000 0.000 0.308 171 T C 0.796 175.481 174.700 -0.024 0.000 1.177 171 T CA 0.459 62.545 62.100 -0.022 0.000 0.938 171 T CB 1.543 70.402 68.868 -0.015 0.000 1.791 171 T HN 1.247 nan 8.240 nan 0.000 0.581 172 V N -1.033 118.866 119.914 -0.025 0.000 3.154 172 V HA 0.313 4.433 4.120 0.000 0.000 0.221 172 V C -0.012 176.067 176.094 -0.024 0.000 1.504 172 V CA -0.140 62.144 62.300 -0.027 0.000 1.243 172 V CB -0.517 31.285 31.823 -0.036 0.000 1.115 172 V HN 0.995 nan 8.190 nan 0.000 0.481 173 Q N 0.150 119.934 119.800 -0.026 0.000 2.873 173 Q HA -0.192 4.148 4.340 0.000 0.000 0.029 173 Q C 0.485 176.468 176.000 -0.029 0.000 1.603 173 Q CA 0.608 56.398 55.803 -0.022 0.000 0.223 173 Q CB -0.877 27.854 28.738 -0.012 0.000 2.716 173 Q HN 0.652 nan 8.270 nan 0.000 0.315 174 S N -0.670 115.015 115.700 -0.026 0.000 4.059 174 S HA -0.265 4.205 4.470 0.000 0.000 0.624 174 S C -0.477 174.097 174.600 -0.043 0.000 2.019 174 S CA 1.164 59.347 58.200 -0.029 0.000 4.197 174 S CB -0.810 62.377 63.200 -0.023 0.000 0.215 174 S HN 1.432 nan 8.310 nan 0.000 0.609 175 L N 0.675 121.874 121.223 -0.041 0.000 2.626 175 L HA -0.106 4.234 4.340 0.000 0.000 0.619 175 L C -0.683 176.155 176.870 -0.053 0.000 1.001 175 L CA 0.474 55.284 54.840 -0.050 0.000 1.326 175 L CB -0.861 41.160 42.059 -0.064 0.000 1.890 175 L HN 0.660 nan 8.230 nan 0.000 0.909 176 D N 3.027 123.401 120.400 -0.043 0.000 2.389 176 D HA 0.236 4.876 4.640 0.000 0.000 0.263 176 D C 0.610 176.883 176.300 -0.045 0.000 1.255 176 D CA 0.176 54.154 54.000 -0.038 0.000 0.914 176 D CB 0.950 41.732 40.800 -0.030 0.000 1.116 176 D HN 0.386 nan 8.370 nan 0.000 0.502 177 V N 1.650 121.535 119.914 -0.049 0.000 2.673 177 V HA -0.003 4.117 4.120 0.000 0.000 0.303 177 V C 0.978 177.053 176.094 -0.033 0.000 1.046 177 V CA -0.308 61.960 62.300 -0.054 0.000 1.126 177 V CB 0.936 32.728 31.823 -0.053 0.000 0.934 177 V HN 0.295 nan 8.190 nan 0.000 0.487 178 V N 4.536 124.431 119.914 -0.032 0.000 2.523 178 V HA 0.297 4.417 4.120 0.000 0.000 0.226 178 V C 1.272 177.362 176.094 -0.007 0.000 1.107 178 V CA 0.632 62.921 62.300 -0.019 0.000 1.121 178 V CB -0.372 31.438 31.823 -0.021 0.000 0.753 178 V HN 0.926 nan 8.190 nan 0.000 0.497 179 R N -0.214 120.283 120.500 -0.005 0.000 2.740 179 R HA 0.563 4.903 4.340 0.000 0.000 0.282 179 R C -0.675 175.634 176.300 0.014 0.000 0.969 179 R CA -0.321 55.783 56.100 0.007 0.000 0.918 179 R CB 2.242 32.548 30.300 0.009 0.000 1.175 179 R HN 0.203 nan 8.270 nan 0.000 0.464 180 V N -0.279 119.651 119.914 0.027 0.000 3.176 180 V HA 0.012 4.132 4.120 0.000 0.000 0.332 180 V C 0.364 176.482 176.094 0.039 0.000 1.414 180 V CA -0.308 62.020 62.300 0.046 0.000 1.133 180 V CB -0.048 31.817 31.823 0.070 0.000 1.088 180 V HN 0.697 nan 8.190 nan 0.000 0.473 181 D N 2.864 123.280 120.400 0.027 0.000 2.659 181 D HA 0.035 4.675 4.640 0.000 0.000 0.275 181 D C 0.742 177.057 176.300 0.024 0.000 1.407 181 D CA 0.843 54.856 54.000 0.023 0.000 1.033 181 D CB 0.799 41.610 40.800 0.018 0.000 1.139 181 D HN 0.487 nan 8.370 nan 0.000 0.565 182 A N 3.790 126.625 122.820 0.024 0.000 2.495 182 A HA 0.232 4.552 4.320 0.000 0.000 0.260 182 A C 0.962 178.557 177.584 0.019 0.000 1.608 182 A CA 0.251 52.302 52.037 0.023 0.000 0.834 182 A CB 0.159 19.171 19.000 0.020 0.000 1.526 182 A HN 0.709 nan 8.150 nan 0.000 0.578 183 E N -2.113 118.098 120.200 0.018 0.000 3.370 183 E HA -0.274 4.076 4.350 0.000 0.000 0.291 183 E C 0.122 176.733 176.600 0.017 0.000 0.916 183 E CA 1.158 57.568 56.400 0.016 0.000 0.981 183 E CB -1.430 28.278 29.700 0.014 0.000 1.498 183 E HN 0.717 nan 8.360 nan 0.000 0.452 184 R N -1.177 119.335 120.500 0.019 0.000 2.402 184 R HA 0.108 4.448 4.340 0.000 0.000 0.248 184 R C -0.288 176.025 176.300 0.021 0.000 0.657 184 R CA -0.298 55.814 56.100 0.019 0.000 0.883 184 R CB -0.414 29.896 30.300 0.017 0.000 1.556 184 R HN -0.028 nan 8.270 nan 0.000 0.499 185 N N 1.132 119.847 118.700 0.025 0.000 2.699 185 N HA -0.210 4.530 4.740 0.000 0.000 0.256 185 N C -0.949 174.577 175.510 0.027 0.000 0.993 185 N CA 0.919 53.986 53.050 0.029 0.000 0.759 185 N CB -0.734 37.771 38.487 0.030 0.000 0.906 185 N HN 0.287 nan 8.380 nan 0.000 0.541 186 L N 0.240 121.479 121.223 0.026 0.000 2.334 186 L HA 0.721 5.061 4.340 0.000 0.000 0.273 186 L C -0.345 176.538 176.870 0.022 0.000 1.013 186 L CA -0.892 53.960 54.840 0.020 0.000 0.816 186 L CB 1.751 43.819 42.059 0.016 0.000 1.278 186 L HN 0.263 nan 8.230 nan 0.000 0.431 187 L N 4.373 125.600 121.223 0.008 0.000 2.505 187 L HA 0.606 4.946 4.340 0.000 0.000 0.266 187 L C -1.900 174.954 176.870 -0.027 0.000 0.954 187 L CA -0.294 54.543 54.840 -0.006 0.000 0.852 187 L CB 1.845 43.894 42.059 -0.017 0.000 1.282 187 L HN 0.396 nan 8.230 nan 0.000 0.403 188 L N 6.290 127.495 121.223 -0.030 0.000 2.319 188 L HA 0.710 5.050 4.340 0.000 0.000 0.281 188 L C 0.268 177.106 176.870 -0.053 0.000 1.005 188 L CA -1.019 53.800 54.840 -0.035 0.000 0.828 188 L CB 1.541 43.588 42.059 -0.020 0.000 1.227 188 L HN 0.571 nan 8.230 nan 0.000 0.415 189 V N 0.076 119.952 119.914 -0.063 0.000 3.561 189 V HA 0.454 4.574 4.120 0.000 0.000 0.290 189 V C 1.177 177.236 176.094 -0.057 0.000 1.052 189 V CA -0.635 61.621 62.300 -0.073 0.000 0.973 189 V CB 1.249 33.021 31.823 -0.084 0.000 1.243 189 V HN 0.645 nan 8.190 nan 0.000 0.432 190 K N 0.391 120.757 120.400 -0.057 0.000 2.167 190 K HA 0.268 4.588 4.320 0.000 0.000 0.203 190 K C 0.670 177.240 176.600 -0.049 0.000 1.052 190 K CA 1.298 57.554 56.287 -0.050 0.000 0.956 190 K CB -0.149 32.323 32.500 -0.047 0.000 0.735 190 K HN 1.437 nan 8.250 nan 0.000 0.451 191 G N -1.352 107.419 108.800 -0.049 0.000 2.379 191 G HA2 0.348 4.308 3.960 0.000 0.000 0.609 191 G HA3 0.348 4.308 3.960 0.000 0.000 0.609 191 G C -1.137 173.738 174.900 -0.041 0.000 1.484 191 G CA -0.114 44.959 45.100 -0.045 0.000 0.921 191 G HN 0.595 nan 8.290 nan 0.000 0.658 192 A N -1.434 121.364 122.820 -0.037 0.000 2.009 192 A HA 0.440 4.760 4.320 0.000 0.000 0.247 192 A C 0.820 178.382 177.584 -0.036 0.000 1.355 192 A CA 1.185 53.202 52.037 -0.034 0.000 0.696 192 A CB -1.872 17.110 19.000 -0.030 0.000 1.175 192 A HN 2.629 nan 8.150 nan 0.000 0.279 193 V N 0.530 120.421 119.914 -0.037 0.000 3.074 193 V HA 0.998 5.118 4.120 0.000 0.000 0.314 193 V C -1.182 174.890 176.094 -0.036 0.000 1.117 193 V CA -1.427 60.849 62.300 -0.041 0.000 1.014 193 V CB 1.625 33.418 31.823 -0.049 0.000 1.057 193 V HN 0.818 nan 8.190 nan 0.000 0.438 194 P HA 0.301 nan 4.420 nan 0.000 0.302 194 P C 0.711 177.992 177.300 -0.032 0.000 1.301 194 P CA 1.433 64.513 63.100 -0.034 0.000 0.770 194 P CB -0.347 31.332 31.700 -0.035 0.000 1.458 195 G N -0.956 107.827 108.800 -0.029 0.000 2.601 195 G HA2 0.169 4.129 3.960 0.000 0.000 0.252 195 G HA3 0.169 4.129 3.960 0.000 0.000 0.252 195 G C -0.298 174.591 174.900 -0.019 0.000 1.294 195 G CA 0.508 45.593 45.100 -0.023 0.000 0.912 195 G HN 1.155 nan 8.290 nan 0.000 0.574 196 A N -1.533 121.279 122.820 -0.014 0.000 2.883 196 A HA 0.717 5.037 4.320 0.000 0.000 0.238 196 A C 0.503 178.083 177.584 -0.007 0.000 1.307 196 A CA 0.999 53.030 52.037 -0.010 0.000 1.267 196 A CB -0.517 18.479 19.000 -0.007 0.000 1.294 196 A HN 2.825 nan 8.150 nan 0.000 0.834 197 T N -1.128 113.421 114.554 -0.009 0.000 0.547 197 T HA 0.334 4.684 4.350 0.000 0.000 0.773 197 T C 1.991 176.690 174.700 -0.001 0.000 0.992 197 T CA 1.650 63.747 62.100 -0.005 0.000 4.073 197 T CB -1.173 67.694 68.868 -0.002 0.000 2.301 197 T HN 2.614 nan 8.240 nan 0.000 0.397 198 G N 2.112 110.911 108.800 -0.001 0.000 2.347 198 G HA2 -0.293 3.667 3.960 0.000 0.000 0.247 198 G HA3 -0.293 3.667 3.960 0.000 0.000 0.247 198 G C 0.384 175.288 174.900 0.006 0.000 1.037 198 G CA 0.416 45.520 45.100 0.006 0.000 0.622 198 G HN 1.716 nan 8.290 nan 0.000 0.521 199 S N 2.113 117.812 115.700 -0.001 0.000 2.533 199 S HA 0.414 4.884 4.470 0.000 0.000 0.282 199 S C -0.057 174.530 174.600 -0.023 0.000 1.304 199 S CA -0.104 58.093 58.200 -0.004 0.000 1.063 199 S CB 0.928 64.122 63.200 -0.011 0.000 0.881 199 S HN 0.398 nan 8.310 nan 0.000 0.493 200 D N 2.199 122.586 120.400 -0.021 0.000 2.424 200 D HA 0.341 4.981 4.640 0.000 0.000 0.244 200 D C -0.208 176.011 176.300 -0.135 0.000 1.134 200 D CA 0.256 54.202 54.000 -0.091 0.000 0.881 200 D CB 0.296 41.051 40.800 -0.074 0.000 1.191 200 D HN 0.288 nan 8.370 nan 0.000 0.445 201 L N 1.795 122.910 121.223 -0.179 0.000 2.362 201 L HA 0.496 4.836 4.340 0.000 0.000 0.271 201 L C -0.436 176.313 176.870 -0.201 0.000 1.002 201 L CA -1.085 53.662 54.840 -0.155 0.000 0.818 201 L CB 1.633 43.630 42.059 -0.103 0.000 1.298 201 L HN 0.179 nan 8.230 nan 0.000 0.420 202 I N 2.948 123.424 120.570 -0.156 0.000 2.479 202 I HA 0.174 4.344 4.170 0.000 0.000 0.279 202 I C 0.047 176.168 176.117 0.006 0.000 1.102 202 I CA -0.145 61.094 61.300 -0.101 0.000 1.196 202 I CB 1.348 39.258 38.000 -0.150 0.000 1.427 202 I HN 0.229 nan 8.210 nan 0.000 0.503 203 V N 6.696 126.616 119.914 0.010 0.000 2.488 203 V HA 0.603 4.723 4.120 0.000 0.000 0.277 203 V C -0.130 175.995 176.094 0.052 0.000 1.046 203 V CA 0.220 62.480 62.300 -0.066 0.000 0.986 203 V CB 0.710 32.402 31.823 -0.219 0.000 0.989 203 V HN 0.807 nan 8.190 nan 0.000 0.475 204 K N 6.447 126.852 120.400 0.008 0.000 2.555 204 K HA 0.668 4.988 4.320 0.000 0.000 0.279 204 K C -3.138 173.524 176.600 0.103 0.000 0.986 204 K CA -1.861 54.559 56.287 0.223 0.000 0.880 204 K CB 1.748 34.436 32.500 0.313 0.000 1.474 204 K HN 0.316 nan 8.250 nan 0.000 0.433 205 P HA -0.051 nan 4.420 nan 0.000 0.263 205 P C -0.340 177.000 177.300 0.068 0.000 1.195 205 P CA 0.185 63.365 63.100 0.134 0.000 0.762 205 P CB 0.560 32.361 31.700 0.169 0.000 0.799 206 A N 4.463 127.298 122.820 0.025 0.000 2.553 206 A HA 0.022 4.342 4.320 0.000 0.000 0.258 206 A C 1.644 179.245 177.584 0.028 0.000 1.069 206 A CA -0.106 51.941 52.037 0.015 0.000 0.767 206 A CB -0.524 18.475 19.000 -0.002 0.000 0.997 206 A HN 0.453 nan 8.150 nan 0.000 0.512 207 V N 3.072 123.004 119.914 0.031 0.000 2.720 207 V HA -0.147 3.973 4.120 0.000 0.000 0.256 207 V C 1.370 177.477 176.094 0.022 0.000 1.082 207 V CA 1.766 64.085 62.300 0.032 0.000 1.101 207 V CB -1.052 30.791 31.823 0.033 0.000 0.693 207 V HN 0.758 nan 8.190 nan 0.000 0.479 208 K N -0.122 120.287 120.400 0.015 0.000 2.098 208 K HA 0.595 4.915 4.320 0.000 0.000 0.257 208 K C 0.607 177.212 176.600 0.009 0.000 0.999 208 K CA 0.005 56.298 56.287 0.010 0.000 0.924 208 K CB 1.174 33.678 32.500 0.005 0.000 1.028 208 K HN 0.300 nan 8.250 nan 0.000 0.466 209 A N 0.000 122.824 122.820 0.007 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.041 52.037 0.006 0.000 0.836 209 A CB 0.000 19.003 19.000 0.005 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486