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 3df2_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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 0.874 121.429 120.570 -0.025 0.000 2.993 2 I HA 0.712 4.882 4.170 0.000 0.000 0.286 2 I C 0.498 176.488 176.117 -0.212 0.000 1.215 2 I CA 0.646 61.844 61.300 -0.169 0.000 1.393 2 I CB -0.185 37.620 38.000 -0.325 0.000 1.371 2 I HN 0.734 nan 8.210 nan 0.000 0.602 3 G N 3.699 112.172 108.800 -0.546 0.000 2.735 3 G HA2 0.728 4.688 3.960 0.000 0.000 0.301 3 G HA3 0.728 4.688 3.960 0.000 0.000 0.301 3 G C -1.042 173.486 174.900 -0.619 0.000 1.279 3 G CA -0.855 44.155 45.100 -0.150 0.000 1.019 3 G HN 0.514 nan 8.290 nan 0.000 0.497 4 L N -0.380 120.718 121.223 -0.210 0.000 2.319 4 L HA 0.577 4.917 4.340 0.000 0.000 0.267 4 L C -0.061 176.809 176.870 -0.001 0.000 1.011 4 L CA -1.165 53.555 54.840 -0.200 0.000 0.818 4 L CB 1.464 43.322 42.059 -0.335 0.000 1.316 4 L HN 0.204 nan 8.230 nan 0.000 0.432 5 V N 1.041 120.905 119.914 -0.083 0.000 2.370 5 V HA 0.788 4.908 4.120 0.000 0.000 0.279 5 V C 0.616 176.572 176.094 -0.230 0.000 1.029 5 V CA -0.289 61.844 62.300 -0.278 0.000 0.870 5 V CB 1.025 32.403 31.823 -0.741 0.000 0.984 5 V HN 0.962 nan 8.190 nan 0.000 0.451 6 G N 3.684 112.380 108.800 -0.174 0.000 3.108 6 G HA2 0.675 4.635 3.960 0.000 0.000 0.268 6 G HA3 0.675 4.635 3.960 0.000 0.000 0.268 6 G C -1.167 173.673 174.900 -0.099 0.000 1.361 6 G CA -0.780 44.257 45.100 -0.106 0.000 1.047 6 G HN 0.583 nan 8.290 nan 0.000 0.540 7 K N 0.326 120.695 120.400 -0.051 0.000 2.502 7 K HA 0.397 4.717 4.320 0.000 0.000 0.254 7 K C -0.469 176.122 176.600 -0.015 0.000 0.947 7 K CA -0.777 55.492 56.287 -0.030 0.000 0.834 7 K CB 1.348 33.840 32.500 -0.014 0.000 1.112 7 K HN 0.349 nan 8.250 nan 0.000 0.427 8 K N 3.008 123.402 120.400 -0.011 0.000 2.466 8 K HA 0.060 4.380 4.320 0.000 0.000 0.278 8 K C -1.063 175.537 176.600 0.001 0.000 1.048 8 K CA 0.304 56.588 56.287 -0.004 0.000 1.088 8 K CB 0.477 32.975 32.500 -0.003 0.000 0.884 8 K HN 0.292 nan 8.250 nan 0.000 0.478 9 V N 4.467 124.382 119.914 0.002 0.000 3.572 9 V HA 0.536 4.656 4.120 0.000 0.000 0.245 9 V C -0.423 175.675 176.094 0.007 0.000 0.932 9 V CA 0.529 62.833 62.300 0.005 0.000 1.085 9 V CB 0.366 32.192 31.823 0.006 0.000 0.913 9 V HN 0.982 nan 8.190 nan 0.000 0.505 10 G N 4.616 113.420 108.800 0.008 0.000 3.074 10 G HA2 0.515 4.475 3.960 0.000 0.000 0.127 10 G HA3 0.515 4.475 3.960 0.000 0.000 0.127 10 G C -0.089 174.817 174.900 0.011 0.000 1.216 10 G CA 0.160 45.266 45.100 0.010 0.000 1.390 10 G HN 1.148 nan 8.290 nan 0.000 0.676 11 M N 1.381 120.987 119.600 0.009 0.000 3.900 11 M HA -0.087 4.393 4.480 0.000 0.000 0.160 11 M C -0.525 175.784 176.300 0.015 0.000 1.503 11 M CA 0.763 56.068 55.300 0.008 0.000 1.051 11 M CB -2.511 30.093 32.600 0.006 0.000 1.334 11 M HN 0.804 nan 8.290 nan 0.000 0.338 12 T N 1.756 116.320 114.554 0.018 0.000 2.716 12 T HA 0.851 5.201 4.350 0.000 0.000 0.286 12 T C -0.240 174.479 174.700 0.030 0.000 1.052 12 T CA -1.264 60.856 62.100 0.035 0.000 1.024 12 T CB 2.001 70.896 68.868 0.046 0.000 1.349 12 T HN 0.571 nan 8.240 nan 0.000 0.525 13 R N 0.654 121.195 120.500 0.068 0.000 2.393 13 R HA 0.705 5.045 4.340 0.000 0.000 0.315 13 R C -0.926 175.458 176.300 0.140 0.000 0.952 13 R CA -0.680 55.439 56.100 0.030 0.000 0.842 13 R CB 1.026 31.312 30.300 -0.023 0.000 1.163 13 R HN 0.651 nan 8.270 nan 0.000 0.450 14 I N 4.321 124.927 120.570 0.060 0.000 2.377 14 I HA 0.281 4.451 4.170 0.000 0.000 0.282 14 I C -0.815 175.380 176.117 0.129 0.000 1.091 14 I CA -1.003 60.377 61.300 0.135 0.000 1.207 14 I CB 0.095 38.135 38.000 0.066 0.000 1.429 14 I HN 0.486 nan 8.210 nan 0.000 0.491 15 F N 4.387 124.337 119.950 -0.000 0.000 2.628 15 F HA 0.098 4.625 4.527 -0.000 0.000 0.346 15 F C 1.219 177.019 175.800 -0.000 0.000 1.188 15 F CA 0.422 58.422 58.000 -0.000 0.000 1.376 15 F CB 0.252 39.252 39.000 -0.000 0.000 1.104 15 F HN 0.309 nan 8.300 nan 0.000 0.616 16 T N 0.702 115.351 114.554 0.159 0.000 2.942 16 T HA 0.212 4.562 4.350 0.000 0.000 0.289 16 T C 1.024 175.780 174.700 0.093 0.000 1.044 16 T CA -0.597 61.558 62.100 0.091 0.000 1.023 16 T CB 1.649 70.540 68.868 0.037 0.000 1.123 16 T HN 0.675 nan 8.240 nan 0.000 0.512 17 E N 1.135 121.371 120.200 0.060 0.000 2.118 17 E HA -0.251 4.099 4.350 0.000 0.000 0.195 17 E C 0.964 177.590 176.600 0.044 0.000 0.992 17 E CA 1.989 58.418 56.400 0.047 0.000 0.804 17 E CB -0.367 29.351 29.700 0.031 0.000 0.741 17 E HN 0.735 nan 8.360 nan 0.000 0.458 18 D N 0.794 121.216 120.400 0.037 0.000 2.117 18 D HA -0.033 4.607 4.640 0.000 0.000 0.198 18 D C 1.417 177.740 176.300 0.038 0.000 0.982 18 D CA 1.388 55.406 54.000 0.029 0.000 0.828 18 D CB -0.258 40.553 40.800 0.018 0.000 0.967 18 D HN 0.424 nan 8.370 nan 0.000 0.464 19 G N -1.063 107.769 108.800 0.052 0.000 2.223 19 G HA2 0.051 4.011 3.960 0.000 0.000 0.200 19 G HA3 0.051 4.011 3.960 0.000 0.000 0.200 19 G C -0.495 174.425 174.900 0.034 0.000 1.061 19 G CA -0.141 45.000 45.100 0.069 0.000 0.790 19 G HN 0.318 nan 8.290 nan 0.000 0.498 20 V N 0.354 120.269 119.914 0.002 0.000 2.667 20 V HA 0.826 4.946 4.120 0.000 0.000 0.308 20 V C 0.377 176.345 176.094 -0.211 0.000 1.048 20 V CA -0.516 61.738 62.300 -0.078 0.000 0.928 20 V CB 1.957 33.745 31.823 -0.058 0.000 1.004 20 V HN 0.359 nan 8.190 nan 0.000 0.444 21 S N 4.163 119.657 115.700 -0.342 0.000 2.498 21 S HA 0.634 5.104 4.470 0.000 0.000 0.324 21 S C -0.635 173.769 174.600 -0.328 0.000 1.071 21 S CA -0.498 57.331 58.200 -0.618 0.000 1.113 21 S CB -0.003 62.711 63.200 -0.811 0.000 0.976 21 S HN 0.506 nan 8.310 nan 0.000 0.462 22 I N 6.921 127.345 120.570 -0.243 0.000 2.312 22 I HA 0.356 4.526 4.170 0.000 0.000 0.290 22 I C -2.165 173.893 176.117 -0.099 0.000 1.008 22 I CA -2.459 58.763 61.300 -0.130 0.000 1.226 22 I CB 1.560 39.514 38.000 -0.076 0.000 1.371 22 I HN 0.379 nan 8.210 nan 0.000 0.468 23 P HA 0.171 nan 4.420 nan 0.000 0.271 23 P C -0.908 176.374 177.300 -0.030 0.000 1.244 23 P CA -0.250 62.820 63.100 -0.050 0.000 0.793 23 P CB 0.814 32.488 31.700 -0.044 0.000 0.984 24 V N -0.206 119.699 119.914 -0.015 0.000 2.854 24 V HA 0.129 4.249 4.120 0.000 0.000 0.274 24 V C -1.264 174.829 176.094 -0.001 0.000 1.423 24 V CA -0.327 61.969 62.300 -0.007 0.000 0.925 24 V CB 1.083 32.905 31.823 -0.001 0.000 1.116 24 V HN 0.473 nan 8.190 nan 0.000 0.459 25 T N 6.608 121.160 114.554 -0.003 0.000 2.738 25 T HA 0.358 4.708 4.350 0.000 0.000 0.294 25 T C 0.171 174.873 174.700 0.004 0.000 0.914 25 T CA -0.130 61.970 62.100 0.000 0.000 1.052 25 T CB 0.663 69.530 68.868 -0.003 0.000 0.897 25 T HN 0.806 nan 8.240 nan 0.000 0.522 26 V N 5.936 125.855 119.914 0.008 0.000 2.425 26 V HA 0.159 4.279 4.120 0.000 0.000 0.276 26 V C 0.488 176.587 176.094 0.008 0.000 1.017 26 V CA -0.216 62.090 62.300 0.010 0.000 1.062 26 V CB -0.750 31.081 31.823 0.012 0.000 0.997 26 V HN 0.737 nan 8.190 nan 0.000 0.476 27 I N 4.273 124.850 120.570 0.011 0.000 2.354 27 I HA 0.391 4.561 4.170 0.000 0.000 0.292 27 I C 0.396 176.517 176.117 0.007 0.000 0.989 27 I CA -0.242 61.063 61.300 0.009 0.000 1.188 27 I CB 1.440 39.451 38.000 0.017 0.000 1.342 27 I HN 0.640 nan 8.210 nan 0.000 0.457 28 E N 6.791 126.989 120.200 -0.003 0.000 2.081 28 E HA 0.303 4.653 4.350 0.000 0.000 0.281 28 E C -1.269 175.319 176.600 -0.021 0.000 0.986 28 E CA -0.577 55.819 56.400 -0.007 0.000 0.796 28 E CB 1.269 30.965 29.700 -0.006 0.000 1.085 28 E HN 0.432 nan 8.360 nan 0.000 0.398 29 V N 5.744 125.643 119.914 -0.025 0.000 2.304 29 V HA 0.070 4.190 4.120 0.000 0.000 0.262 29 V C 0.728 176.796 176.094 -0.045 0.000 1.061 29 V CA -0.307 61.964 62.300 -0.049 0.000 0.872 29 V CB 0.812 32.592 31.823 -0.071 0.000 1.077 29 V HN 0.724 nan 8.190 nan 0.000 0.480 30 E N 4.675 124.854 120.200 -0.034 0.000 2.515 30 E HA 0.415 4.765 4.350 0.000 0.000 0.315 30 E C 0.592 177.182 176.600 -0.016 0.000 1.523 30 E CA 0.526 56.915 56.400 -0.019 0.000 1.704 30 E CB -0.092 29.606 29.700 -0.003 0.000 1.395 30 E HN 0.934 nan 8.360 nan 0.000 0.490 31 A N 1.954 124.752 122.820 -0.037 0.000 2.459 31 A HA -0.238 4.082 4.320 0.000 0.000 0.685 31 A C -0.570 177.001 177.584 -0.022 0.000 0.157 31 A CA 0.467 52.481 52.037 -0.038 0.000 0.058 31 A CB -0.612 18.380 19.000 -0.014 0.000 3.969 31 A HN 0.627 nan 8.150 nan 0.000 0.548 32 N N 0.378 119.060 118.700 -0.031 0.000 2.762 32 N HA 0.431 5.171 4.740 0.000 0.000 0.252 32 N C -0.523 175.005 175.510 0.029 0.000 1.269 32 N CA -0.244 52.811 53.050 0.008 0.000 0.799 32 N CB 1.104 39.564 38.487 -0.046 0.000 1.173 32 N HN 0.718 nan 8.380 nan 0.000 0.516 33 R N -0.163 120.377 120.500 0.066 0.000 2.288 33 R HA 0.270 4.610 4.340 0.000 0.000 0.330 33 R C 0.151 176.505 176.300 0.090 0.000 1.069 33 R CA -0.680 55.463 56.100 0.072 0.000 0.941 33 R CB 0.441 30.792 30.300 0.086 0.000 0.998 33 R HN 0.095 nan 8.270 nan 0.000 0.452 34 V N 4.827 124.783 119.914 0.069 0.000 2.506 34 V HA -0.108 4.012 4.120 0.000 0.000 0.296 34 V C 0.850 176.980 176.094 0.061 0.000 1.004 34 V CA 1.042 63.384 62.300 0.070 0.000 1.150 34 V CB 0.403 32.257 31.823 0.051 0.000 0.911 34 V HN 1.042 nan 8.190 nan 0.000 0.476 35 T N 4.467 119.035 114.554 0.023 0.000 2.896 35 T HA 0.067 4.417 4.350 0.000 0.000 0.263 35 T C 0.508 175.214 174.700 0.009 0.000 1.050 35 T CA 1.041 63.103 62.100 -0.063 0.000 1.140 35 T CB -0.194 68.470 68.868 -0.341 0.000 0.877 35 T HN 1.103 nan 8.240 nan 0.000 0.457 36 Q N -0.209 119.617 119.800 0.043 0.000 2.518 36 Q HA 0.516 4.856 4.340 0.000 0.000 0.254 36 Q C -2.165 173.863 176.000 0.047 0.000 0.962 36 Q CA -0.827 55.028 55.803 0.088 0.000 0.982 36 Q CB 1.159 30.022 28.738 0.208 0.000 1.516 36 Q HN 0.012 nan 8.270 nan 0.000 0.426 37 V N 3.233 123.162 119.914 0.024 0.000 2.498 37 V HA 0.388 4.508 4.120 0.000 0.000 0.279 37 V C -0.319 175.741 176.094 -0.056 0.000 1.048 37 V CA -0.345 61.946 62.300 -0.015 0.000 0.967 37 V CB 1.249 33.066 31.823 -0.009 0.000 0.988 37 V HN 0.688 nan 8.190 nan 0.000 0.473 38 K N 3.460 123.778 120.400 -0.137 0.000 2.316 38 K HA 0.416 4.736 4.320 0.000 0.000 0.267 38 K C -0.770 175.657 176.600 -0.289 0.000 1.025 38 K CA -0.627 55.525 56.287 -0.226 0.000 0.896 38 K CB 1.519 33.803 32.500 -0.361 0.000 1.124 38 K HN 0.706 nan 8.250 nan 0.000 0.451 39 D N 2.101 122.404 120.400 -0.161 0.000 2.312 39 D HA 0.091 4.731 4.640 0.000 0.000 0.248 39 D C 0.798 177.047 176.300 -0.085 0.000 1.086 39 D CA -0.684 53.248 54.000 -0.114 0.000 0.948 39 D CB 1.012 41.781 40.800 -0.052 0.000 1.162 39 D HN 0.313 nan 8.370 nan 0.000 0.446 40 L N 0.643 121.845 121.223 -0.035 0.000 2.610 40 L HA 0.373 4.713 4.340 0.000 0.000 0.232 40 L C 1.342 178.234 176.870 0.037 0.000 1.149 40 L CA 0.880 55.741 54.840 0.034 0.000 0.872 40 L CB -1.072 41.017 42.059 0.049 0.000 0.992 40 L HN 0.336 nan 8.230 nan 0.000 0.447 41 A N -0.672 122.157 122.820 0.015 0.000 2.229 41 A HA 0.226 4.546 4.320 0.000 0.000 0.211 41 A C 1.802 179.395 177.584 0.015 0.000 1.193 41 A CA 0.408 52.455 52.037 0.016 0.000 0.879 41 A CB -0.231 18.774 19.000 0.008 0.000 0.911 41 A HN 0.437 nan 8.150 nan 0.000 0.492 42 N N -0.968 117.738 118.700 0.010 0.000 2.193 42 N HA 0.116 4.856 4.740 0.000 0.000 0.210 42 N C 0.197 175.722 175.510 0.025 0.000 1.215 42 N CA 0.996 54.050 53.050 0.008 0.000 0.901 42 N CB 0.627 39.109 38.487 -0.007 0.000 1.060 42 N HN 0.365 nan 8.380 nan 0.000 0.508 43 D N -2.374 118.054 120.400 0.046 0.000 2.559 43 D HA 0.350 4.990 4.640 0.000 0.000 0.296 43 D C 0.843 177.279 176.300 0.226 0.000 1.118 43 D CA 0.701 54.777 54.000 0.127 0.000 0.967 43 D CB 0.631 41.483 40.800 0.086 0.000 1.607 43 D HN 0.081 nan 8.370 nan 0.000 0.493 44 G N -0.308 108.621 108.800 0.215 0.000 2.183 44 G HA2 -0.054 3.906 3.960 0.000 0.000 0.168 44 G HA3 -0.054 3.906 3.960 0.000 0.000 0.168 44 G C -0.367 174.743 174.900 0.350 0.000 1.008 44 G CA -0.055 45.182 45.100 0.228 0.000 0.677 44 G HN 0.383 nan 8.290 nan 0.000 0.498 45 Y N -1.899 118.408 120.300 0.012 0.000 2.779 45 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 45 Y C -0.847 175.066 175.900 0.021 0.000 1.252 45 Y CA -2.599 55.511 58.100 0.016 0.000 1.072 45 Y CB 0.309 38.779 38.460 0.017 0.000 1.343 45 Y HN 0.042 nan 8.280 nan 0.000 0.450 46 R N 1.811 122.294 120.500 -0.028 0.000 2.202 46 R HA 0.857 5.197 4.340 0.000 0.000 0.334 46 R C -0.732 175.479 176.300 -0.149 0.000 1.036 46 R CA -0.109 55.925 56.100 -0.111 0.000 0.878 46 R CB 0.734 31.032 30.300 -0.004 0.000 1.067 46 R HN 1.009 nan 8.270 nan 0.000 0.457 47 A N 3.122 125.784 122.820 -0.264 0.000 2.599 47 A HA 0.687 5.007 4.320 0.000 0.000 0.290 47 A C -1.365 176.179 177.584 -0.066 0.000 1.101 47 A CA -0.758 51.198 52.037 -0.136 0.000 0.674 47 A CB 1.874 20.731 19.000 -0.238 0.000 1.277 47 A HN 0.686 nan 8.150 nan 0.000 0.419 48 I N 0.686 121.292 120.570 0.059 0.000 2.563 48 I HA 0.322 4.492 4.170 0.000 0.000 0.281 48 I C -0.493 175.721 176.117 0.162 0.000 1.110 48 I CA -0.123 61.225 61.300 0.081 0.000 1.073 48 I CB 1.297 39.339 38.000 0.069 0.000 1.215 48 I HN 0.877 nan 8.210 nan 0.000 0.460 49 Q N 6.388 126.248 119.800 0.101 0.000 2.332 49 Q HA 0.519 4.859 4.340 0.000 0.000 0.263 49 Q C -1.106 174.963 176.000 0.115 0.000 0.979 49 Q CA -0.255 55.605 55.803 0.095 0.000 0.885 49 Q CB 1.552 30.295 28.738 0.008 0.000 1.218 49 Q HN 0.634 nan 8.270 nan 0.000 0.405 50 V N 0.420 120.452 119.914 0.195 0.000 3.167 50 V HA 0.810 4.930 4.120 0.000 0.000 0.310 50 V C -0.808 175.458 176.094 0.287 0.000 1.207 50 V CA -0.468 61.964 62.300 0.220 0.000 1.059 50 V CB 2.137 34.130 31.823 0.283 0.000 1.079 50 V HN 0.884 nan 8.190 nan 0.000 0.446 51 T N 0.032 114.762 114.554 0.294 0.000 2.669 51 T HA 0.765 5.115 4.350 0.000 0.000 0.283 51 T C -0.004 174.886 174.700 0.316 0.000 1.019 51 T CA 0.337 62.674 62.100 0.395 0.000 1.039 51 T CB 1.730 70.823 68.868 0.376 0.000 1.374 51 T HN 0.964 nan 8.240 nan 0.000 0.523 52 T N -0.816 113.917 114.554 0.297 0.000 3.560 52 T HA 0.352 4.702 4.350 0.000 0.000 0.217 52 T C 1.191 175.961 174.700 0.118 0.000 0.934 52 T CA 0.313 62.508 62.100 0.159 0.000 1.074 52 T CB -0.673 68.250 68.868 0.092 0.000 1.156 52 T HN 0.718 nan 8.240 nan 0.000 0.342 53 G N 1.108 109.986 108.800 0.129 0.000 2.580 53 G HA2 0.556 4.516 3.960 0.000 0.000 0.225 53 G HA3 0.556 4.516 3.960 0.000 0.000 0.225 53 G C -0.554 174.371 174.900 0.042 0.000 1.521 53 G CA 0.220 45.364 45.100 0.075 0.000 1.068 53 G HN 0.908 nan 8.290 nan 0.000 0.564 54 A N -1.002 121.822 122.820 0.007 0.000 2.513 54 A HA 0.539 4.859 4.320 0.000 0.000 0.285 54 A C -0.115 177.435 177.584 -0.056 0.000 1.047 54 A CA -0.677 51.328 52.037 -0.054 0.000 0.864 54 A CB 0.953 19.921 19.000 -0.053 0.000 1.373 54 A HN 0.428 nan 8.150 nan 0.000 0.403 55 K N 1.213 121.559 120.400 -0.090 0.000 2.285 55 K HA 0.027 4.347 4.320 0.000 0.000 0.255 55 K C 0.732 177.296 176.600 -0.059 0.000 1.000 55 K CA 0.306 56.553 56.287 -0.065 0.000 0.887 55 K CB 0.676 33.125 32.500 -0.084 0.000 0.997 55 K HN 0.808 nan 8.250 nan 0.000 0.510 56 K N 0.300 120.677 120.400 -0.038 0.000 2.743 56 K HA 0.124 4.444 4.320 0.000 0.000 0.219 56 K C 0.381 176.959 176.600 -0.037 0.000 1.003 56 K CA 0.713 56.981 56.287 -0.031 0.000 1.156 56 K CB -0.328 32.161 32.500 -0.018 0.000 0.932 56 K HN 0.597 nan 8.250 nan 0.000 0.490 57 A N 0.350 123.136 122.820 -0.056 0.000 2.798 57 A HA -0.273 4.047 4.320 0.000 0.000 0.282 57 A C 0.593 178.156 177.584 -0.036 0.000 1.464 57 A CA 1.444 53.448 52.037 -0.055 0.000 0.844 57 A CB -1.936 17.036 19.000 -0.045 0.000 1.006 57 A HN 0.747 nan 8.150 nan 0.000 0.577 58 N N -1.420 117.261 118.700 -0.031 0.000 3.166 58 N HA 0.063 4.803 4.740 0.000 0.000 0.242 58 N C 1.572 177.074 175.510 -0.014 0.000 1.017 58 N CA 0.328 53.368 53.050 -0.018 0.000 1.113 58 N CB -0.155 38.324 38.487 -0.013 0.000 1.629 58 N HN 0.401 nan 8.380 nan 0.000 0.601 59 R N 2.354 122.846 120.500 -0.013 0.000 2.241 59 R HA -0.021 4.319 4.340 0.000 0.000 0.224 59 R C 0.124 176.422 176.300 -0.004 0.000 1.101 59 R CA 0.401 56.497 56.100 -0.006 0.000 0.995 59 R CB -0.559 29.739 30.300 -0.004 0.000 0.870 59 R HN 0.151 nan 8.270 nan 0.000 0.463 60 V N 2.102 122.005 119.914 -0.018 0.000 2.356 60 V HA 0.031 4.151 4.120 0.000 0.000 0.244 60 V C 0.708 176.810 176.094 0.013 0.000 1.120 60 V CA -0.079 62.213 62.300 -0.013 0.000 1.181 60 V CB -1.173 30.605 31.823 -0.074 0.000 1.244 60 V HN 0.221 nan 8.190 nan 0.000 0.487 61 T N 1.764 116.336 114.554 0.030 0.000 2.939 61 T HA 0.079 4.429 4.350 0.000 0.000 0.319 61 T C 1.081 175.808 174.700 0.046 0.000 1.082 61 T CA 0.290 62.409 62.100 0.032 0.000 1.133 61 T CB 0.620 69.508 68.868 0.033 0.000 1.019 61 T HN 0.661 nan 8.240 nan 0.000 0.548 62 K N 2.998 123.419 120.400 0.036 0.000 2.059 62 K HA -0.068 4.252 4.320 0.000 0.000 0.212 62 K C -0.663 175.974 176.600 0.063 0.000 1.050 62 K CA 1.915 58.228 56.287 0.042 0.000 0.927 62 K CB -1.556 30.961 32.500 0.029 0.000 0.714 62 K HN 0.528 nan 8.250 nan 0.000 0.447 63 P HA -0.161 nan 4.420 nan 0.000 0.217 63 P C 0.976 178.338 177.300 0.104 0.000 1.150 63 P CA 1.142 64.278 63.100 0.060 0.000 0.832 63 P CB 0.131 31.854 31.700 0.038 0.000 0.787 64 E N -0.296 119.976 120.200 0.120 0.000 2.047 64 E HA -0.139 4.211 4.350 0.000 0.000 0.191 64 E C 1.760 178.576 176.600 0.360 0.000 0.987 64 E CA 1.099 57.618 56.400 0.199 0.000 0.799 64 E CB -0.461 29.332 29.700 0.155 0.000 0.752 64 E HN 0.061 nan 8.360 nan 0.000 0.449 65 A N 0.044 123.009 122.820 0.241 0.000 2.235 65 A HA 0.090 4.410 4.320 0.000 0.000 0.208 65 A C 1.938 179.678 177.584 0.259 0.000 1.172 65 A CA 0.923 53.107 52.037 0.245 0.000 0.786 65 A CB -0.283 18.760 19.000 0.071 0.000 0.804 65 A HN 0.391 nan 8.150 nan 0.000 0.479 66 G N -1.591 107.337 108.800 0.213 0.000 2.426 66 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 66 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 66 G C 1.556 176.553 174.900 0.162 0.000 1.156 66 G CA 0.868 46.054 45.100 0.144 0.000 0.802 66 G HN 0.589 nan 8.290 nan 0.000 0.534 67 H N 0.721 119.812 119.070 0.035 0.000 2.321 67 H HA -0.021 4.535 4.556 0.000 0.000 0.300 67 H C 2.249 177.511 175.328 -0.110 0.000 1.087 67 H CA 1.167 57.153 56.048 -0.103 0.000 1.319 67 H CB -0.463 29.138 29.762 -0.268 0.000 1.379 67 H HN 0.335 nan 8.280 nan 0.000 0.501 68 F N 0.729 120.783 119.950 0.173 0.000 2.075 68 F HA -0.132 4.395 4.527 0.000 0.000 0.297 68 F C 3.046 178.898 175.800 0.087 0.000 1.113 68 F CA 1.262 59.313 58.000 0.084 0.000 1.218 68 F CB -0.992 38.025 39.000 0.027 0.000 0.984 68 F HN 0.252 nan 8.300 nan 0.000 0.472 69 A N -0.041 122.948 122.820 0.280 0.000 1.978 69 A HA -0.243 4.077 4.320 0.000 0.000 0.220 69 A C 2.309 179.961 177.584 0.114 0.000 1.170 69 A CA 1.720 53.852 52.037 0.158 0.000 0.636 69 A CB -0.747 18.325 19.000 0.119 0.000 0.810 69 A HN 0.251 nan 8.150 nan 0.000 0.448 70 K N -0.249 120.217 120.400 0.109 0.000 2.211 70 K HA -0.069 4.251 4.320 0.000 0.000 0.204 70 K C 0.994 177.633 176.600 0.064 0.000 1.047 70 K CA 1.380 57.701 56.287 0.056 0.000 0.935 70 K CB -0.299 32.202 32.500 0.002 0.000 0.728 70 K HN 0.523 nan 8.250 nan 0.000 0.452 71 A N -0.804 122.078 122.820 0.103 0.000 3.988 71 A HA 0.537 4.857 4.320 0.000 0.000 0.178 71 A C 0.087 177.734 177.584 0.104 0.000 0.740 71 A CA 0.024 52.116 52.037 0.091 0.000 0.806 71 A CB -0.242 18.817 19.000 0.097 0.000 1.517 71 A HN 0.128 nan 8.150 nan 0.000 0.811 72 G N 0.590 109.452 108.800 0.103 0.000 2.852 72 G HA2 0.428 4.388 3.960 0.000 0.000 0.280 72 G HA3 0.428 4.388 3.960 0.000 0.000 0.280 72 G C 0.194 175.187 174.900 0.156 0.000 0.731 72 G CA 0.408 45.572 45.100 0.107 0.000 2.037 72 G HN 1.098 nan 8.290 nan 0.000 0.560 73 V N 1.657 121.672 119.914 0.169 0.000 2.788 73 V HA 0.232 4.352 4.120 0.000 0.000 0.307 73 V C 0.529 176.705 176.094 0.137 0.000 1.069 73 V CA 0.682 63.118 62.300 0.226 0.000 1.173 73 V CB 1.231 33.153 31.823 0.166 0.000 0.925 73 V HN 0.718 nan 8.190 nan 0.000 0.492 74 E N 4.092 124.346 120.200 0.090 0.000 2.722 74 E HA 0.260 4.610 4.350 0.000 0.000 0.111 74 E C 0.116 176.602 176.600 -0.191 0.000 0.812 74 E CA 0.595 56.986 56.400 -0.016 0.000 1.457 74 E CB 0.416 30.151 29.700 0.059 0.000 0.924 74 E HN 1.427 nan 8.360 nan 0.000 0.405 75 A N 0.140 122.579 122.820 -0.635 0.000 6.048 75 A HA 0.066 4.386 4.320 0.000 0.000 0.289 75 A C 0.812 178.055 177.584 -0.569 0.000 1.956 75 A CA 1.515 52.902 52.037 -1.082 0.000 0.733 75 A CB -1.447 17.248 19.000 -0.509 0.000 1.204 75 A HN 1.269 nan 8.150 nan 0.000 0.387 76 G N -3.666 104.964 108.800 -0.282 0.000 2.335 76 G HA2 0.447 4.407 3.960 0.000 0.000 0.592 76 G HA3 0.447 4.407 3.960 0.000 0.000 0.592 76 G C 0.050 175.010 174.900 0.101 0.000 1.442 76 G CA 0.619 45.738 45.100 0.031 0.000 0.976 76 G HN 1.298 nan 8.290 nan 0.000 0.652 77 R N 0.094 120.704 120.500 0.183 0.000 2.162 77 R HA 0.033 4.373 4.340 0.000 0.000 0.245 77 R C 1.714 178.071 176.300 0.096 0.000 1.129 77 R CA 2.610 58.831 56.100 0.201 0.000 0.940 77 R CB -0.301 30.239 30.300 0.399 0.000 0.875 77 R HN 1.429 nan 8.270 nan 0.000 0.437 78 G N -1.870 106.915 108.800 -0.024 0.000 2.578 78 G HA2 0.444 4.404 3.960 0.000 0.000 0.302 78 G HA3 0.444 4.404 3.960 0.000 0.000 0.302 78 G C -1.799 172.701 174.900 -0.665 0.000 1.243 78 G CA -0.840 44.003 45.100 -0.428 0.000 0.843 78 G HN -0.058 nan 8.290 nan 0.000 0.486 79 L N -0.354 120.320 121.223 -0.914 0.000 2.330 79 L HA 0.722 5.062 4.340 0.000 0.000 0.271 79 L C -1.056 175.283 176.870 -0.884 0.000 1.013 79 L CA -0.785 53.670 54.840 -0.641 0.000 0.816 79 L CB 1.472 43.260 42.059 -0.451 0.000 1.287 79 L HN 0.605 nan 8.230 nan 0.000 0.435 80 W N 1.075 122.337 121.300 -0.063 0.000 3.089 80 W HA 0.288 4.948 4.660 0.000 0.000 0.333 80 W C 0.011 176.410 176.519 -0.201 0.000 1.053 80 W CA -0.576 56.683 57.345 -0.144 0.000 1.257 80 W CB 1.980 31.360 29.460 -0.134 0.000 1.281 80 W HN 0.540 nan 8.180 nan 0.000 0.427 81 E N 1.046 121.208 120.200 -0.063 0.000 2.409 81 E HA 0.380 4.730 4.350 0.000 0.000 0.257 81 E C -1.305 175.152 176.600 -0.238 0.000 1.150 81 E CA 0.672 57.050 56.400 -0.036 0.000 0.942 81 E CB 0.514 30.231 29.700 0.027 0.000 0.979 81 E HN 0.134 nan 8.360 nan 0.000 0.447 82 F N 1.632 121.657 119.950 0.125 0.000 3.240 82 F HA 0.241 4.768 4.527 0.000 0.000 0.370 82 F C -0.391 175.460 175.800 0.084 0.000 1.271 82 F CA -0.782 57.279 58.000 0.101 0.000 1.224 82 F CB 0.766 39.812 39.000 0.077 0.000 1.624 82 F HN 0.205 nan 8.300 nan 0.000 0.658 83 R N 2.890 123.561 120.500 0.285 0.000 2.734 83 R HA 0.670 5.010 4.340 0.000 0.000 0.266 83 R C -0.595 175.804 176.300 0.165 0.000 1.044 83 R CA -0.091 56.136 56.100 0.212 0.000 1.128 83 R CB 0.583 30.997 30.300 0.191 0.000 1.010 83 R HN 0.617 nan 8.270 nan 0.000 0.461 84 L N -2.035 119.251 121.223 0.105 0.000 2.963 84 L HA 0.913 5.253 4.340 0.000 0.000 0.273 84 L C -1.036 175.859 176.870 0.042 0.000 1.078 84 L CA -1.258 53.619 54.840 0.062 0.000 0.970 84 L CB 0.816 42.895 42.059 0.032 0.000 1.564 84 L HN 0.716 nan 8.230 nan 0.000 0.381 85 A N -1.219 121.615 122.820 0.022 0.000 2.549 85 A HA 0.678 4.998 4.320 0.000 0.000 0.291 85 A C -0.952 176.635 177.584 0.004 0.000 1.034 85 A CA -0.059 51.988 52.037 0.016 0.000 0.655 85 A CB 0.736 19.753 19.000 0.028 0.000 1.299 85 A HN 1.027 nan 8.150 nan 0.000 0.427 86 E N -1.301 118.901 120.200 0.002 0.000 2.539 86 E HA -0.185 4.165 4.350 0.000 0.000 0.253 86 E C 0.371 176.963 176.600 -0.013 0.000 1.145 86 E CA 1.788 58.187 56.400 -0.002 0.000 0.738 86 E CB -1.973 27.728 29.700 0.002 0.000 1.308 86 E HN 2.384 nan 8.360 nan 0.000 0.409 87 G N 0.162 108.949 108.800 -0.021 0.000 1.932 87 G HA2 0.326 4.286 3.960 0.000 0.000 0.260 87 G HA3 0.326 4.286 3.960 0.000 0.000 0.260 87 G C -0.372 174.494 174.900 -0.058 0.000 1.708 87 G CA -0.322 44.753 45.100 -0.041 0.000 0.912 87 G HN 0.020 nan 8.290 nan 0.000 0.710 88 E N 1.321 121.476 120.200 -0.074 0.000 3.552 88 E HA 0.872 5.222 4.350 0.000 0.000 0.264 88 E C 0.193 176.693 176.600 -0.166 0.000 1.170 88 E CA -0.833 55.514 56.400 -0.089 0.000 1.313 88 E CB 1.006 30.671 29.700 -0.057 0.000 1.522 88 E HN 0.503 nan 8.360 nan 0.000 0.653 89 E N -1.135 118.958 120.200 -0.178 0.000 2.380 89 E HA 0.299 4.649 4.350 0.000 0.000 0.281 89 E C -1.371 175.128 176.600 -0.169 0.000 0.999 89 E CA -0.708 55.504 56.400 -0.313 0.000 0.800 89 E CB 0.951 30.520 29.700 -0.218 0.000 1.228 89 E HN 0.208 nan 8.360 nan 0.000 0.436 90 F N 1.922 121.868 119.950 -0.007 0.000 2.571 90 F HA -0.037 4.490 4.527 0.000 0.000 0.390 90 F C 2.032 177.832 175.800 0.001 0.000 1.043 90 F CA 0.389 58.387 58.000 -0.003 0.000 1.164 90 F CB -0.218 38.781 39.000 -0.002 0.000 1.049 90 F HN 0.570 nan 8.300 nan 0.000 0.552 91 T N 2.823 117.482 114.554 0.175 0.000 2.536 91 T HA -0.230 4.120 4.350 0.000 0.000 0.263 91 T C 1.168 175.930 174.700 0.103 0.000 1.115 91 T CA 1.591 63.752 62.100 0.102 0.000 1.180 91 T CB -0.271 68.642 68.868 0.075 0.000 0.864 91 T HN 0.374 nan 8.240 nan 0.000 0.419 92 V N 1.660 121.637 119.914 0.105 0.000 3.083 92 V HA 0.328 4.448 4.120 0.000 0.000 0.303 92 V C 1.328 177.484 176.094 0.103 0.000 1.151 92 V CA 0.252 62.607 62.300 0.091 0.000 1.275 92 V CB 0.050 31.915 31.823 0.070 0.000 0.950 92 V HN 0.753 nan 8.190 nan 0.000 0.506 93 G N 4.404 113.258 108.800 0.090 0.000 2.452 93 G HA2 -0.135 3.825 3.960 0.000 0.000 0.290 93 G HA3 -0.135 3.825 3.960 0.000 0.000 0.290 93 G C 0.594 175.548 174.900 0.090 0.000 0.717 93 G CA 0.763 45.915 45.100 0.087 0.000 1.967 93 G HN 1.028 nan 8.290 nan 0.000 0.471 94 Q N 1.140 121.003 119.800 0.104 0.000 2.364 94 Q HA -0.072 4.268 4.340 0.000 0.000 0.209 94 Q C 0.968 177.012 176.000 0.074 0.000 0.977 94 Q CA 0.725 56.608 55.803 0.132 0.000 0.885 94 Q CB -0.046 28.755 28.738 0.104 0.000 0.941 94 Q HN 0.590 nan 8.270 nan 0.000 0.464 95 S N -0.055 115.671 115.700 0.044 0.000 3.551 95 S HA -0.155 4.315 4.470 0.000 0.000 0.547 95 S C -0.440 174.150 174.600 -0.016 0.000 0.699 95 S CA 0.149 58.360 58.200 0.019 0.000 1.399 95 S CB -1.218 61.998 63.200 0.026 0.000 0.922 95 S HN 0.373 nan 8.310 nan 0.000 0.818 96 I N 2.243 122.783 120.570 -0.051 0.000 2.365 96 I HA 0.443 4.613 4.170 0.000 0.000 0.291 96 I C 0.734 176.780 176.117 -0.120 0.000 1.004 96 I CA -0.098 61.140 61.300 -0.104 0.000 1.311 96 I CB 1.684 39.588 38.000 -0.160 0.000 1.401 96 I HN 0.492 nan 8.210 nan 0.000 0.491 97 S N 3.501 119.125 115.700 -0.126 0.000 2.747 97 S HA 0.362 4.832 4.470 0.000 0.000 0.300 97 S C 1.124 175.611 174.600 -0.188 0.000 1.121 97 S CA -0.774 57.351 58.200 -0.124 0.000 0.995 97 S CB 1.705 64.859 63.200 -0.078 0.000 1.113 97 S HN 0.396 nan 8.310 nan 0.000 0.547 98 V N 2.409 122.229 119.914 -0.156 0.000 2.568 98 V HA -0.182 3.938 4.120 0.000 0.000 0.253 98 V C 2.272 178.278 176.094 -0.148 0.000 1.072 98 V CA 2.325 64.520 62.300 -0.175 0.000 1.084 98 V CB -1.510 30.265 31.823 -0.080 0.000 0.676 98 V HN 0.963 nan 8.190 nan 0.000 0.469 99 E N 0.636 120.777 120.200 -0.099 0.000 2.333 99 E HA -0.250 4.100 4.350 0.000 0.000 0.200 99 E C 2.146 178.704 176.600 -0.070 0.000 1.010 99 E CA 1.187 57.553 56.400 -0.058 0.000 0.841 99 E CB -0.443 29.229 29.700 -0.046 0.000 0.757 99 E HN 0.485 nan 8.360 nan 0.000 0.508 100 L N 0.874 121.994 121.223 -0.173 0.000 2.013 100 L HA -0.124 4.216 4.340 0.000 0.000 0.212 100 L C 1.089 177.952 176.870 -0.012 0.000 1.073 100 L CA 1.766 56.485 54.840 -0.202 0.000 0.753 100 L CB -0.647 41.133 42.059 -0.465 0.000 0.890 100 L HN 0.236 nan 8.230 nan 0.000 0.432 101 F N -0.317 119.601 119.950 -0.053 0.000 2.660 101 F HA 0.181 4.708 4.527 0.000 0.000 0.342 101 F C 1.392 177.173 175.800 -0.032 0.000 1.195 101 F CA -0.509 57.465 58.000 -0.044 0.000 1.300 101 F CB -0.053 38.920 39.000 -0.044 0.000 1.616 101 F HN 0.122 nan 8.300 nan 0.000 0.592 102 A N 0.266 123.170 122.820 0.140 0.000 1.991 102 A HA -0.026 4.294 4.320 0.000 0.000 0.217 102 A C 1.088 178.705 177.584 0.055 0.000 1.487 102 A CA 0.429 52.509 52.037 0.072 0.000 0.603 102 A CB -0.319 18.704 19.000 0.039 0.000 1.112 102 A HN 0.213 nan 8.150 nan 0.000 0.492 103 D N 0.982 121.405 120.400 0.040 0.000 2.885 103 D HA 0.340 4.980 4.640 0.000 0.000 0.234 103 D C -0.963 175.347 176.300 0.016 0.000 1.129 103 D CA 0.448 54.461 54.000 0.022 0.000 0.991 103 D CB -0.143 40.666 40.800 0.015 0.000 1.137 103 D HN 0.013 nan 8.370 nan 0.000 0.459 104 V N 1.391 121.313 119.914 0.012 0.000 2.447 104 V HA 0.172 4.292 4.120 0.000 0.000 0.292 104 V C 0.936 176.992 176.094 -0.063 0.000 1.021 104 V CA -0.837 61.444 62.300 -0.030 0.000 0.850 104 V CB 2.133 33.929 31.823 -0.045 0.000 1.005 104 V HN -0.082 nan 8.190 nan 0.000 0.426 105 K N 3.227 123.589 120.400 -0.063 0.000 2.361 105 K HA 0.233 4.553 4.320 0.000 0.000 0.194 105 K C 1.375 177.922 176.600 -0.089 0.000 1.032 105 K CA 0.664 56.914 56.287 -0.063 0.000 1.048 105 K CB 0.182 32.657 32.500 -0.041 0.000 0.842 105 K HN 0.500 nan 8.250 nan 0.000 0.526 106 K N 0.188 120.520 120.400 -0.114 0.000 1.993 106 K HA 0.080 4.400 4.320 0.000 0.000 0.220 106 K C -0.199 176.302 176.600 -0.166 0.000 1.014 106 K CA 1.088 57.299 56.287 -0.127 0.000 1.028 106 K CB -0.519 31.902 32.500 -0.131 0.000 0.862 106 K HN -0.116 nan 8.250 nan 0.000 0.446 107 V N 0.699 120.461 119.914 -0.254 0.000 3.501 107 V HA -0.186 3.934 4.120 0.000 0.000 0.501 107 V C -0.059 175.943 176.094 -0.153 0.000 0.682 107 V CA 0.821 62.953 62.300 -0.281 0.000 2.051 107 V CB -0.341 31.336 31.823 -0.242 0.000 2.483 107 V HN 0.630 nan 8.190 nan 0.000 0.508 108 D N 0.989 121.316 120.400 -0.122 0.000 2.716 108 D HA 0.394 5.034 4.640 0.000 0.000 0.273 108 D C 0.281 176.558 176.300 -0.038 0.000 1.024 108 D CA 1.378 55.343 54.000 -0.059 0.000 0.944 108 D CB 0.797 41.580 40.800 -0.029 0.000 1.186 108 D HN 1.042 nan 8.370 nan 0.000 0.485 109 V N 1.037 120.935 119.914 -0.027 0.000 3.478 109 V HA -0.160 3.960 4.120 0.000 0.000 0.490 109 V C -0.792 175.300 176.094 -0.004 0.000 0.682 109 V CA 0.393 62.687 62.300 -0.010 0.000 2.029 109 V CB -1.340 30.472 31.823 -0.019 0.000 2.466 109 V HN 0.206 nan 8.190 nan 0.000 0.504 110 T N 4.786 119.341 114.554 0.003 0.000 2.930 110 T HA 0.707 5.057 4.350 0.000 0.000 0.313 110 T C 0.435 175.133 174.700 -0.004 0.000 1.019 110 T CA 0.166 62.267 62.100 0.002 0.000 1.004 110 T CB 1.626 70.501 68.868 0.011 0.000 0.987 110 T HN 1.299 nan 8.240 nan 0.000 0.456 111 G N 1.600 110.397 108.800 -0.004 0.000 3.175 111 G HA2 0.680 4.640 3.960 0.000 0.000 0.255 111 G HA3 0.680 4.640 3.960 0.000 0.000 0.255 111 G C 0.763 175.666 174.900 0.004 0.000 1.352 111 G CA -0.295 44.804 45.100 -0.002 0.000 1.037 111 G HN 0.622 nan 8.290 nan 0.000 0.556 112 T N -1.918 112.641 114.554 0.008 0.000 5.829 112 T HA 0.416 4.766 4.350 0.000 0.000 0.299 112 T C 0.914 175.608 174.700 -0.010 0.000 0.817 112 T CA 1.132 63.235 62.100 0.005 0.000 1.545 112 T CB -0.328 68.545 68.868 0.009 0.000 1.214 112 T HN 1.298 nan 8.240 nan 0.000 0.273 113 S N -1.154 114.535 115.700 -0.018 0.000 2.611 113 S HA 0.333 4.803 4.470 0.000 0.000 0.268 113 S C 0.778 175.358 174.600 -0.033 0.000 1.156 113 S CA -0.245 57.936 58.200 -0.032 0.000 0.817 113 S CB 1.328 64.498 63.200 -0.049 0.000 1.122 113 S HN 0.866 nan 8.310 nan 0.000 0.466 114 K N 1.361 121.736 120.400 -0.041 0.000 1.990 114 K HA 0.050 4.370 4.320 0.000 0.000 0.225 114 K C 1.195 177.773 176.600 -0.037 0.000 1.053 114 K CA 1.871 58.138 56.287 -0.034 0.000 0.982 114 K CB -1.104 31.372 32.500 -0.041 0.000 0.734 114 K HN 1.782 nan 8.250 nan 0.000 0.448 115 G N 1.415 110.173 108.800 -0.070 0.000 2.337 115 G HA2 -0.104 3.856 3.960 0.000 0.000 0.134 115 G HA3 -0.104 3.856 3.960 0.000 0.000 0.134 115 G C 0.400 175.240 174.900 -0.101 0.000 1.052 115 G CA 0.077 45.132 45.100 -0.074 0.000 0.737 115 G HN 0.153 nan 8.290 nan 0.000 0.485 116 K N 0.374 120.643 120.400 -0.219 0.000 1.973 116 K HA 0.182 4.502 4.320 0.000 0.000 0.210 116 K C 2.463 178.644 176.600 -0.698 0.000 1.045 116 K CA 1.972 57.984 56.287 -0.459 0.000 0.937 116 K CB -0.754 31.298 32.500 -0.748 0.000 0.721 116 K HN 1.509 nan 8.250 nan 0.000 0.438 117 G N 1.513 109.927 108.800 -0.642 0.000 5.452 117 G HA2 -0.457 3.503 3.960 0.000 0.000 0.310 117 G HA3 -0.457 3.503 3.960 0.000 0.000 0.310 117 G C 1.204 175.823 174.900 -0.469 0.000 1.392 117 G CA 1.023 45.872 45.100 -0.419 0.000 0.942 117 G HN 0.285 nan 8.290 nan 0.000 0.776 118 F N 0.817 120.743 119.950 -0.041 0.000 2.085 118 F HA 0.130 4.657 4.527 0.000 0.000 0.293 118 F C 1.985 177.759 175.800 -0.043 0.000 1.062 118 F CA 2.161 60.140 58.000 -0.034 0.000 1.267 118 F CB -1.332 37.651 39.000 -0.028 0.000 1.001 118 F HN 2.352 nan 8.300 nan 0.000 0.492 119 A N -0.334 122.362 122.820 -0.206 0.000 5.997 119 A HA 0.379 4.699 4.320 0.000 0.000 0.222 119 A C 0.878 178.551 177.584 0.150 0.000 2.407 119 A CA 0.363 52.346 52.037 -0.091 0.000 0.697 119 A CB -1.997 16.970 19.000 -0.054 0.000 0.841 119 A HN 2.978 nan 8.150 nan 0.000 0.335 120 G N -2.414 106.422 108.800 0.060 0.000 3.055 120 G HA2 0.533 4.493 3.960 0.000 0.000 0.686 120 G HA3 0.533 4.493 3.960 0.000 0.000 0.686 120 G C 0.700 175.624 174.900 0.040 0.000 1.087 120 G CA 0.792 45.949 45.100 0.094 0.000 0.779 120 G HN 3.078 nan 8.290 nan 0.000 0.599 121 T N -1.113 113.476 114.554 0.059 0.000 2.732 121 T HA 0.483 4.833 4.350 0.000 0.000 0.365 121 T C 1.788 176.520 174.700 0.052 0.000 1.077 121 T CA 1.660 63.754 62.100 -0.009 0.000 1.044 121 T CB 0.681 69.518 68.868 -0.051 0.000 1.220 121 T HN 2.306 nan 8.240 nan 0.000 0.517 122 V N -1.442 118.526 119.914 0.090 0.000 1.641 122 V HA -0.253 3.867 4.120 0.000 0.000 0.051 122 V C 1.694 177.843 176.094 0.091 0.000 0.896 122 V CA 2.332 64.725 62.300 0.155 0.000 1.748 122 V CB -1.875 30.046 31.823 0.163 0.000 1.701 122 V HN 1.094 nan 8.190 nan 0.000 0.822 123 K N -0.114 120.310 120.400 0.040 0.000 2.485 123 K HA 0.172 4.492 4.320 0.000 0.000 0.200 123 K C 1.722 178.274 176.600 -0.080 0.000 1.344 123 K CA 0.647 56.948 56.287 0.023 0.000 0.948 123 K CB 0.604 33.162 32.500 0.096 0.000 1.454 123 K HN 0.599 nan 8.250 nan 0.000 0.502 124 R N -1.267 119.103 120.500 -0.216 0.000 2.388 124 R HA 0.116 4.456 4.340 0.000 0.000 0.247 124 R C 0.476 176.351 176.300 -0.708 0.000 0.931 124 R CA 0.286 56.092 56.100 -0.489 0.000 1.082 124 R CB -0.321 29.591 30.300 -0.648 0.000 1.135 124 R HN 0.197 nan 8.270 nan 0.000 0.525 125 W N -0.256 120.926 121.300 -0.197 0.000 1.686 125 W HA 0.320 4.980 4.660 -0.000 0.000 0.209 125 W C -0.487 175.949 176.519 -0.139 0.000 0.828 125 W CA -0.773 56.405 57.345 -0.278 0.000 0.960 125 W CB 0.688 29.725 29.460 -0.705 0.000 0.883 125 W HN 0.092 nan 8.180 nan 0.000 0.533 126 N N 1.103 119.892 118.700 0.149 0.000 2.738 126 N HA -0.215 4.525 4.740 0.000 0.000 0.249 126 N C 0.137 175.831 175.510 0.307 0.000 1.047 126 N CA 0.263 53.421 53.050 0.180 0.000 0.707 126 N CB -1.438 37.141 38.487 0.153 0.000 0.937 126 N HN 0.150 nan 8.380 nan 0.000 0.545 127 F N 0.454 120.493 119.950 0.149 0.000 2.134 127 F HA 0.186 4.713 4.527 -0.000 0.000 0.269 127 F C 1.534 177.376 175.800 0.070 0.000 1.175 127 F CA -0.302 57.760 58.000 0.103 0.000 1.227 127 F CB 0.406 39.472 39.000 0.110 0.000 1.625 127 F HN -0.039 nan 8.300 nan 0.000 0.500 128 R N -0.091 120.537 120.500 0.213 0.000 2.513 128 R HA 0.259 4.599 4.340 0.000 0.000 0.301 128 R C -1.088 175.262 176.300 0.084 0.000 0.968 128 R CA -0.642 55.516 56.100 0.096 0.000 0.872 128 R CB 1.791 32.098 30.300 0.012 0.000 1.177 128 R HN 0.411 nan 8.270 nan 0.000 0.444 129 T N 3.478 118.083 114.554 0.086 0.000 2.888 129 T HA 0.012 4.362 4.350 0.000 0.000 0.301 129 T C 0.426 175.160 174.700 0.055 0.000 1.001 129 T CA 0.118 62.267 62.100 0.081 0.000 1.147 129 T CB 0.608 69.520 68.868 0.072 0.000 0.931 129 T HN 0.303 nan 8.240 nan 0.000 0.541 130 Q N 1.612 121.451 119.800 0.064 0.000 2.316 130 Q HA 0.110 4.450 4.340 0.000 0.000 0.215 130 Q C -0.269 175.763 176.000 0.054 0.000 1.020 130 Q CA -0.706 55.127 55.803 0.050 0.000 0.970 130 Q CB 0.424 29.198 28.738 0.060 0.000 1.187 130 Q HN 0.631 nan 8.270 nan 0.000 0.546 131 D N 0.912 121.340 120.400 0.046 0.000 2.659 131 D HA -0.018 4.622 4.640 0.000 0.000 0.264 131 D C 0.537 176.859 176.300 0.036 0.000 1.329 131 D CA 0.259 54.287 54.000 0.047 0.000 0.963 131 D CB 0.233 41.070 40.800 0.060 0.000 1.136 131 D HN 0.567 nan 8.370 nan 0.000 0.554 132 A N 2.586 125.400 122.820 -0.010 0.000 2.070 132 A HA -0.037 4.283 4.320 0.000 0.000 0.220 132 A C 1.455 178.913 177.584 -0.211 0.000 1.159 132 A CA 1.414 53.369 52.037 -0.137 0.000 0.656 132 A CB 0.134 19.073 19.000 -0.102 0.000 0.800 132 A HN 0.559 nan 8.150 nan 0.000 0.453 133 T N -4.432 110.090 114.554 -0.053 0.000 2.589 133 T HA 0.396 4.746 4.350 0.000 0.000 0.261 133 T C -0.493 174.253 174.700 0.077 0.000 0.936 133 T CA 0.139 62.211 62.100 -0.046 0.000 1.202 133 T CB 0.227 69.039 68.868 -0.093 0.000 1.576 133 T HN 0.332 nan 8.240 nan 0.000 0.464 134 H N 0.309 119.367 119.070 -0.020 0.000 2.655 134 H HA -0.206 4.350 4.556 0.000 0.000 0.313 134 H C 0.835 176.165 175.328 0.004 0.000 1.141 134 H CA 1.960 58.004 56.048 -0.007 0.000 1.138 134 H CB -1.532 28.225 29.762 -0.008 0.000 1.446 134 H HN 1.344 nan 8.280 nan 0.000 0.415 135 G N 0.483 109.325 108.800 0.070 0.000 2.709 135 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 135 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 135 G C -0.110 174.842 174.900 0.087 0.000 1.215 135 G CA 0.556 45.697 45.100 0.069 0.000 1.003 135 G HN 0.962 nan 8.290 nan 0.000 0.584 136 N N -0.632 118.122 118.700 0.090 0.000 2.470 136 N HA 0.028 4.768 4.740 0.000 0.000 0.292 136 N C -0.574 175.022 175.510 0.142 0.000 1.531 136 N CA 1.334 54.453 53.050 0.115 0.000 0.780 136 N CB -0.519 38.057 38.487 0.147 0.000 0.975 136 N HN 1.309 nan 8.380 nan 0.000 0.466 137 S N 4.927 120.675 115.700 0.081 0.000 2.474 137 S HA 0.484 4.954 4.470 0.000 0.000 0.321 137 S C 0.263 174.851 174.600 -0.020 0.000 1.080 137 S CA -0.790 57.435 58.200 0.042 0.000 1.106 137 S CB 1.345 64.561 63.200 0.027 0.000 0.984 137 S HN 0.627 nan 8.310 nan 0.000 0.464 138 L N 1.597 122.745 121.223 -0.126 0.000 3.843 138 L HA -0.177 4.163 4.340 0.000 0.000 0.411 138 L C 0.522 177.316 176.870 -0.126 0.000 1.205 138 L CA 0.723 55.452 54.840 -0.184 0.000 0.945 138 L CB -3.186 38.819 42.059 -0.089 0.000 1.929 138 L HN 0.750 nan 8.230 nan 0.000 0.934 139 S N -2.240 113.410 115.700 -0.084 0.000 3.082 139 S HA 0.232 4.702 4.470 0.000 0.000 0.253 139 S C 1.251 175.934 174.600 0.138 0.000 0.961 139 S CA -0.488 57.729 58.200 0.028 0.000 1.129 139 S CB 0.243 63.473 63.200 0.050 0.000 1.083 139 S HN 0.442 nan 8.310 nan 0.000 0.605 140 H N 2.972 122.061 119.070 0.032 0.000 2.492 140 H HA -0.048 4.508 4.556 0.000 0.000 0.296 140 H C 0.962 176.315 175.328 0.042 0.000 1.095 140 H CA 1.255 57.323 56.048 0.033 0.000 1.281 140 H CB -0.026 29.753 29.762 0.028 0.000 1.374 140 H HN 0.603 nan 8.280 nan 0.000 0.545 141 R N -1.493 119.103 120.500 0.159 0.000 2.792 141 R HA 0.503 4.843 4.340 0.000 0.000 0.285 141 R C -1.876 174.492 176.300 0.112 0.000 1.207 141 R CA -0.506 55.670 56.100 0.128 0.000 1.091 141 R CB 0.503 30.878 30.300 0.126 0.000 1.263 141 R HN -0.020 nan 8.270 nan 0.000 0.403 142 V N -0.575 119.413 119.914 0.122 0.000 3.264 142 V HA 0.525 4.645 4.120 0.000 0.000 0.294 142 V C -2.217 173.974 176.094 0.163 0.000 1.429 142 V CA -1.818 60.560 62.300 0.130 0.000 1.053 142 V CB 1.255 33.127 31.823 0.082 0.000 1.128 142 V HN 0.476 nan 8.190 nan 0.000 0.452 143 P HA 0.158 nan 4.420 nan 0.000 0.205 143 P C 0.663 177.985 177.300 0.037 0.000 1.164 143 P CA 2.432 65.679 63.100 0.244 0.000 0.938 143 P CB -0.368 31.482 31.700 0.249 0.000 0.777 144 G N -1.093 107.727 108.800 0.033 0.000 3.190 144 G HA2 0.070 4.030 3.960 0.000 0.000 0.686 144 G HA3 0.070 4.030 3.960 0.000 0.000 0.686 144 G C -0.114 174.764 174.900 -0.038 0.000 1.033 144 G CA -0.270 44.821 45.100 -0.015 0.000 0.797 144 G HN 0.558 nan 8.290 nan 0.000 0.567 145 S N 0.386 116.073 115.700 -0.021 0.000 3.272 145 S HA -0.238 4.232 4.470 0.000 0.000 0.355 145 S C 1.821 176.409 174.600 -0.020 0.000 0.875 145 S CA 1.483 59.669 58.200 -0.023 0.000 1.357 145 S CB -1.361 61.814 63.200 -0.043 0.000 1.069 145 S HN 2.067 nan 8.310 nan 0.000 0.561 146 I N 1.619 122.194 120.570 0.010 0.000 2.439 146 I HA 0.293 4.463 4.170 0.000 0.000 0.251 146 I C 1.487 177.618 176.117 0.024 0.000 1.139 146 I CA 0.794 62.110 61.300 0.027 0.000 1.438 146 I CB -0.686 37.343 38.000 0.050 0.000 1.085 146 I HN 0.556 nan 8.210 nan 0.000 0.427 147 G N 0.233 109.047 108.800 0.023 0.000 3.175 147 G HA2 0.489 4.449 3.960 0.000 0.000 0.153 147 G HA3 0.489 4.449 3.960 0.000 0.000 0.153 147 G C 0.208 175.116 174.900 0.013 0.000 1.216 147 G CA 0.067 45.188 45.100 0.035 0.000 0.943 147 G HN 0.321 nan 8.290 nan 0.000 0.611 148 Q N -1.769 118.045 119.800 0.025 0.000 2.125 148 Q HA 0.302 4.642 4.340 0.000 0.000 0.164 148 Q C 0.135 176.142 176.000 0.013 0.000 0.559 148 Q CA -0.200 55.609 55.803 0.009 0.000 0.782 148 Q CB 0.877 29.620 28.738 0.009 0.000 1.078 148 Q HN 0.441 nan 8.270 nan 0.000 0.431 149 N N -0.859 117.856 118.700 0.024 0.000 3.505 149 N HA -0.023 4.717 4.740 0.000 0.000 0.349 149 N C 0.094 175.619 175.510 0.024 0.000 1.491 149 N CA 0.057 53.119 53.050 0.019 0.000 0.859 149 N CB 0.375 38.868 38.487 0.011 0.000 2.068 149 N HN 0.151 nan 8.380 nan 0.000 0.500 150 Q N 0.367 120.178 119.800 0.018 0.000 1.956 150 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 150 Q C 1.090 177.103 176.000 0.022 0.000 0.998 150 Q CA 3.226 59.039 55.803 0.017 0.000 0.855 150 Q CB -0.670 28.075 28.738 0.011 0.000 0.928 150 Q HN 0.687 nan 8.270 nan 0.000 0.418 151 T N 1.145 115.712 114.554 0.021 0.000 2.624 151 T HA -0.193 4.157 4.350 0.000 0.000 0.266 151 T C -0.894 173.832 174.700 0.042 0.000 1.050 151 T CA 2.118 64.233 62.100 0.026 0.000 1.163 151 T CB -1.152 67.730 68.868 0.023 0.000 0.861 151 T HN 0.405 nan 8.240 nan 0.000 0.443 152 P HA 0.054 nan 4.420 nan 0.000 0.215 152 P C 1.244 178.591 177.300 0.078 0.000 1.153 152 P CA 1.662 64.824 63.100 0.103 0.000 0.853 152 P CB -0.351 31.416 31.700 0.111 0.000 0.788 153 G N -0.745 108.082 108.800 0.046 0.000 3.226 153 G HA2 -0.226 3.734 3.960 0.000 0.000 0.270 153 G HA3 -0.226 3.734 3.960 0.000 0.000 0.270 153 G C 0.152 175.064 174.900 0.019 0.000 1.592 153 G CA 0.412 45.524 45.100 0.020 0.000 1.055 153 G HN 0.568 nan 8.290 nan 0.000 0.582 154 K N 0.774 121.176 120.400 0.002 0.000 2.720 154 K HA 0.724 5.044 4.320 0.000 0.000 0.281 154 K C -0.069 176.555 176.600 0.041 0.000 1.019 154 K CA -0.188 56.100 56.287 0.002 0.000 1.088 154 K CB 0.359 32.838 32.500 -0.036 0.000 1.449 154 K HN 0.880 nan 8.250 nan 0.000 0.542 155 V N 1.860 121.796 119.914 0.037 0.000 2.333 155 V HA 0.234 4.354 4.120 0.000 0.000 0.274 155 V C -0.018 176.136 176.094 0.100 0.000 1.028 155 V CA -0.734 61.621 62.300 0.090 0.000 0.851 155 V CB -0.312 31.551 31.823 0.067 0.000 1.000 155 V HN 0.527 nan 8.190 nan 0.000 0.456 156 F N 4.082 124.027 119.950 -0.009 0.000 2.641 156 F HA -0.045 4.482 4.527 0.000 0.000 0.350 156 F C 1.372 177.166 175.800 -0.011 0.000 1.120 156 F CA 0.758 58.751 58.000 -0.012 0.000 1.348 156 F CB 0.468 39.457 39.000 -0.019 0.000 1.005 156 F HN 0.345 nan 8.300 nan 0.000 0.621 157 K N 1.663 122.122 120.400 0.097 0.000 2.295 157 K HA 0.235 4.555 4.320 0.000 0.000 0.270 157 K C 0.970 177.628 176.600 0.097 0.000 1.011 157 K CA 0.732 57.059 56.287 0.067 0.000 0.953 157 K CB 0.622 33.133 32.500 0.020 0.000 0.956 157 K HN 0.877 nan 8.250 nan 0.000 0.477 158 G N 1.666 110.504 108.800 0.064 0.000 2.179 158 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 158 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 158 G C 0.292 175.178 174.900 -0.023 0.000 0.977 158 G CA 0.139 45.263 45.100 0.041 0.000 0.641 158 G HN 0.472 nan 8.290 nan 0.000 0.533 159 K N 1.885 122.291 120.400 0.009 0.000 2.258 159 K HA 0.018 4.338 4.320 0.000 0.000 0.266 159 K C 0.834 177.367 176.600 -0.113 0.000 1.204 159 K CA 0.480 56.748 56.287 -0.031 0.000 1.206 159 K CB -0.207 32.318 32.500 0.041 0.000 0.854 159 K HN 0.531 nan 8.250 nan 0.000 0.453 160 K N 4.757 124.925 120.400 -0.387 0.000 2.477 160 K HA -0.108 4.212 4.320 0.000 0.000 0.275 160 K C 0.473 176.869 176.600 -0.340 0.000 1.054 160 K CA 0.863 56.590 56.287 -0.933 0.000 1.135 160 K CB -0.047 31.380 32.500 -1.788 0.000 0.854 160 K HN 0.595 nan 8.250 nan 0.000 0.484 161 M N -0.417 119.285 119.600 0.169 0.000 2.529 161 M HA 0.375 4.855 4.480 0.000 0.000 0.291 161 M C -0.409 176.088 176.300 0.329 0.000 1.093 161 M CA -0.479 54.981 55.300 0.267 0.000 0.890 161 M CB 1.169 33.871 32.600 0.170 0.000 1.794 161 M HN 0.626 nan 8.290 nan 0.000 0.524 162 A N 2.105 125.052 122.820 0.212 0.000 5.458 162 A HA 0.186 4.506 4.320 0.000 0.000 0.357 162 A C 1.147 178.758 177.584 0.045 0.000 1.668 162 A CA 2.732 54.833 52.037 0.106 0.000 0.806 162 A CB -2.507 16.549 19.000 0.093 0.000 1.459 162 A HN 3.229 nan 8.150 nan 0.000 0.429 163 G N -2.134 106.679 108.800 0.021 0.000 2.977 163 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 163 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 163 G C -0.281 174.536 174.900 -0.139 0.000 1.088 163 G CA 1.257 46.337 45.100 -0.032 0.000 0.845 163 G HN 2.171 nan 8.290 nan 0.000 0.565 164 Q N 1.081 120.801 119.800 -0.134 0.000 2.354 164 Q HA 0.407 4.747 4.340 0.000 0.000 0.310 164 Q C 0.715 176.539 176.000 -0.292 0.000 1.104 164 Q CA 0.904 56.585 55.803 -0.203 0.000 0.968 164 Q CB 0.392 29.042 28.738 -0.147 0.000 1.251 164 Q HN 0.826 nan 8.270 nan 0.000 0.411 165 M N 2.864 122.233 119.600 -0.386 0.000 2.644 165 M HA 0.600 5.080 4.480 0.000 0.000 0.304 165 M C -0.064 176.035 176.300 -0.335 0.000 1.215 165 M CA 0.449 55.508 55.300 -0.401 0.000 0.871 165 M CB 1.567 33.877 32.600 -0.483 0.000 1.740 165 M HN 0.928 nan 8.290 nan 0.000 0.464 166 G N 2.906 111.552 108.800 -0.256 0.000 2.740 166 G HA2 -0.334 3.626 3.960 0.000 0.000 0.250 166 G HA3 -0.334 3.626 3.960 0.000 0.000 0.250 166 G C -0.328 174.485 174.900 -0.144 0.000 1.358 166 G CA 0.384 45.375 45.100 -0.182 0.000 0.897 166 G HN 1.495 nan 8.290 nan 0.000 0.567 167 N N -0.360 118.280 118.700 -0.100 0.000 2.608 167 N HA -0.119 4.621 4.740 0.000 0.000 0.273 167 N C 0.069 175.541 175.510 -0.063 0.000 1.133 167 N CA 2.585 55.593 53.050 -0.071 0.000 0.726 167 N CB -0.965 37.477 38.487 -0.074 0.000 0.890 167 N HN 1.274 nan 8.380 nan 0.000 0.548 168 E N -0.916 119.253 120.200 -0.052 0.000 2.439 168 E HA 0.375 4.725 4.350 0.000 0.000 0.279 168 E C 0.157 176.742 176.600 -0.026 0.000 1.077 168 E CA -1.113 55.262 56.400 -0.041 0.000 0.849 168 E CB 0.636 30.302 29.700 -0.057 0.000 1.408 168 E HN 0.026 nan 8.360 nan 0.000 0.457 169 R N 0.271 120.761 120.500 -0.016 0.000 2.256 169 R HA -0.077 4.263 4.340 0.000 0.000 0.216 169 R C 0.777 177.071 176.300 -0.009 0.000 1.080 169 R CA 2.266 58.363 56.100 -0.006 0.000 0.848 169 R CB -1.050 29.249 30.300 -0.002 0.000 0.794 169 R HN 0.827 nan 8.270 nan 0.000 0.438 170 V N -2.212 117.695 119.914 -0.012 0.000 3.739 170 V HA -0.281 3.839 4.120 0.000 0.000 0.533 170 V C -0.075 176.015 176.094 -0.007 0.000 0.682 170 V CA 1.548 63.841 62.300 -0.013 0.000 2.094 170 V CB -0.748 31.062 31.823 -0.022 0.000 2.496 170 V HN 0.810 nan 8.190 nan 0.000 0.518 171 T N 1.624 116.174 114.554 -0.006 0.000 1.603 171 T HA 0.803 5.153 4.350 0.000 0.000 0.175 171 T C 0.582 175.277 174.700 -0.009 0.000 0.690 171 T CA 1.426 63.523 62.100 -0.005 0.000 1.052 171 T CB 1.056 69.924 68.868 -0.001 0.000 3.292 171 T HN 2.137 nan 8.240 nan 0.000 0.411 172 V N -0.604 119.304 119.914 -0.010 0.000 4.573 172 V HA 0.262 4.382 4.120 0.000 0.000 0.157 172 V C -1.298 174.786 176.094 -0.016 0.000 1.413 172 V CA 0.456 62.748 62.300 -0.014 0.000 0.833 172 V CB -0.478 31.335 31.823 -0.017 0.000 0.926 172 V HN 0.959 nan 8.190 nan 0.000 0.613 173 Q N 0.401 120.189 119.800 -0.019 0.000 3.245 173 Q HA -0.131 4.209 4.340 0.000 0.000 0.024 173 Q C 0.289 176.270 176.000 -0.031 0.000 1.716 173 Q CA 0.830 56.619 55.803 -0.024 0.000 0.236 173 Q CB -0.812 27.916 28.738 -0.016 0.000 0.624 173 Q HN 1.105 nan 8.270 nan 0.000 0.322 174 S N 0.130 115.806 115.700 -0.039 0.000 3.961 174 S HA -0.251 4.219 4.470 0.000 0.000 0.627 174 S C -0.358 174.213 174.600 -0.049 0.000 2.148 174 S CA 0.875 59.049 58.200 -0.043 0.000 4.099 174 S CB -0.780 62.401 63.200 -0.031 0.000 0.219 174 S HN 1.455 nan 8.310 nan 0.000 0.744 175 L N 0.762 121.961 121.223 -0.041 0.000 2.626 175 L HA -0.116 4.224 4.340 0.000 0.000 0.619 175 L C -0.402 176.439 176.870 -0.048 0.000 1.001 175 L CA 0.339 55.155 54.840 -0.041 0.000 1.326 175 L CB -0.730 41.304 42.059 -0.041 0.000 1.890 175 L HN 0.751 nan 8.230 nan 0.000 0.909 176 D N 1.659 122.035 120.400 -0.040 0.000 2.443 176 D HA 0.281 4.921 4.640 0.000 0.000 0.234 176 D C 0.453 176.728 176.300 -0.041 0.000 1.172 176 D CA 0.386 54.362 54.000 -0.040 0.000 0.878 176 D CB 0.954 41.735 40.800 -0.031 0.000 1.204 176 D HN 0.360 nan 8.370 nan 0.000 0.453 177 V N -0.557 119.332 119.914 -0.041 0.000 2.716 177 V HA 0.672 4.793 4.120 0.000 0.000 0.304 177 V C 0.273 176.358 176.094 -0.016 0.000 1.053 177 V CA -0.544 61.736 62.300 -0.033 0.000 0.984 177 V CB 1.582 33.380 31.823 -0.042 0.000 1.021 177 V HN 0.327 nan 8.190 nan 0.000 0.467 178 V N 2.254 122.165 119.914 -0.005 0.000 4.781 178 V HA 0.531 4.651 4.120 0.000 0.000 0.288 178 V C 0.467 176.567 176.094 0.012 0.000 1.442 178 V CA -1.381 60.921 62.300 0.002 0.000 0.846 178 V CB 0.745 32.569 31.823 0.003 0.000 1.330 178 V HN 0.885 nan 8.190 nan 0.000 0.450 179 R N 0.896 121.406 120.500 0.016 0.000 2.561 179 R HA 0.132 4.472 4.340 0.000 0.000 0.347 179 R C -0.911 175.404 176.300 0.024 0.000 0.916 179 R CA 0.088 56.200 56.100 0.019 0.000 1.063 179 R CB -0.192 30.120 30.300 0.020 0.000 0.916 179 R HN 0.422 nan 8.270 nan 0.000 0.410 180 V N 3.300 123.231 119.914 0.028 0.000 2.219 180 V HA 0.024 4.144 4.120 0.000 0.000 0.267 180 V C 0.021 176.132 176.094 0.028 0.000 1.266 180 V CA -0.536 61.787 62.300 0.039 0.000 1.270 180 V CB 0.336 32.195 31.823 0.061 0.000 1.356 180 V HN 0.612 nan 8.190 nan 0.000 0.490 181 D N 2.159 122.571 120.400 0.020 0.000 2.249 181 D HA 0.614 5.254 4.640 0.000 0.000 0.246 181 D C 0.595 176.898 176.300 0.005 0.000 1.114 181 D CA 0.148 54.155 54.000 0.012 0.000 0.854 181 D CB 1.745 42.552 40.800 0.011 0.000 1.132 181 D HN 0.469 nan 8.370 nan 0.000 0.461 182 A N 3.304 126.123 122.820 -0.001 0.000 2.918 182 A HA 0.329 4.649 4.320 0.000 0.000 0.217 182 A C 0.486 178.067 177.584 -0.006 0.000 1.936 182 A CA -0.104 51.928 52.037 -0.009 0.000 0.878 182 A CB -0.299 18.692 19.000 -0.016 0.000 1.828 182 A HN 0.798 nan 8.150 nan 0.000 0.716 183 E N -1.383 118.812 120.200 -0.008 0.000 2.450 183 E HA -0.296 4.054 4.350 0.000 0.000 0.244 183 E C 0.373 176.971 176.600 -0.003 0.000 1.226 183 E CA 0.982 57.379 56.400 -0.005 0.000 0.720 183 E CB -1.196 28.502 29.700 -0.003 0.000 1.254 183 E HN 0.654 nan 8.360 nan 0.000 0.399 184 R N -2.201 118.296 120.500 -0.005 0.000 2.283 184 R HA 0.021 4.361 4.340 0.000 0.000 0.138 184 R C -0.490 175.808 176.300 -0.004 0.000 0.575 184 R CA -0.083 56.015 56.100 -0.002 0.000 0.876 184 R CB -0.477 29.824 30.300 0.001 0.000 1.284 184 R HN 0.031 nan 8.270 nan 0.000 0.489 185 N N 1.075 119.769 118.700 -0.009 0.000 2.669 185 N HA -0.209 4.531 4.740 0.000 0.000 0.266 185 N C -1.174 174.331 175.510 -0.007 0.000 1.024 185 N CA 1.301 54.342 53.050 -0.014 0.000 0.766 185 N CB -0.687 37.791 38.487 -0.016 0.000 0.898 185 N HN 0.428 nan 8.380 nan 0.000 0.548 186 L N 0.307 121.530 121.223 -0.001 0.000 2.431 186 L HA 0.712 5.052 4.340 0.000 0.000 0.266 186 L C -0.955 175.926 176.870 0.019 0.000 0.978 186 L CA -0.912 53.933 54.840 0.008 0.000 0.822 186 L CB 1.819 43.884 42.059 0.009 0.000 1.310 186 L HN 0.242 nan 8.230 nan 0.000 0.409 187 L N 4.556 125.795 121.223 0.027 0.000 2.371 187 L HA 0.757 5.097 4.340 0.000 0.000 0.262 187 L C -1.909 174.980 176.870 0.031 0.000 1.006 187 L CA -0.388 54.478 54.840 0.043 0.000 0.818 187 L CB 2.162 44.268 42.059 0.077 0.000 1.354 187 L HN 0.503 nan 8.230 nan 0.000 0.415 188 L N 4.783 126.023 121.223 0.027 0.000 2.409 188 L HA 0.712 5.052 4.340 0.000 0.000 0.272 188 L C -0.340 176.533 176.870 0.005 0.000 0.980 188 L CA -0.996 53.854 54.840 0.015 0.000 0.826 188 L CB 1.879 43.947 42.059 0.015 0.000 1.268 188 L HN 0.603 nan 8.230 nan 0.000 0.407 189 V N -0.446 119.466 119.914 -0.002 0.000 3.302 189 V HA 0.516 4.636 4.120 0.000 0.000 0.316 189 V C 0.983 177.066 176.094 -0.018 0.000 1.111 189 V CA -0.759 61.532 62.300 -0.015 0.000 1.029 189 V CB 1.733 33.545 31.823 -0.018 0.000 1.170 189 V HN 0.652 nan 8.190 nan 0.000 0.452 190 K N 0.520 120.906 120.400 -0.025 0.000 2.283 190 K HA 0.233 4.553 4.320 0.000 0.000 0.202 190 K C 0.682 177.266 176.600 -0.026 0.000 1.048 190 K CA 1.318 57.589 56.287 -0.027 0.000 0.948 190 K CB -0.408 32.075 32.500 -0.029 0.000 0.742 190 K HN 1.520 nan 8.250 nan 0.000 0.458 191 G N -1.499 107.288 108.800 -0.022 0.000 2.465 191 G HA2 0.317 4.277 3.960 0.000 0.000 0.681 191 G HA3 0.317 4.277 3.960 0.000 0.000 0.681 191 G C -1.051 173.838 174.900 -0.018 0.000 1.340 191 G CA -0.159 44.929 45.100 -0.019 0.000 0.884 191 G HN 0.667 nan 8.290 nan 0.000 0.650 192 A N -1.678 121.134 122.820 -0.014 0.000 1.940 192 A HA 0.439 4.759 4.320 0.000 0.000 0.245 192 A C 0.892 178.468 177.584 -0.013 0.000 1.356 192 A CA 1.278 53.308 52.037 -0.013 0.000 0.699 192 A CB -1.895 17.096 19.000 -0.014 0.000 1.180 192 A HN 2.640 nan 8.150 nan 0.000 0.272 193 V N 0.707 120.614 119.914 -0.011 0.000 2.960 193 V HA 0.994 5.114 4.120 0.000 0.000 0.315 193 V C -1.150 174.938 176.094 -0.010 0.000 1.087 193 V CA -1.414 60.879 62.300 -0.011 0.000 0.982 193 V CB 1.684 33.501 31.823 -0.010 0.000 1.039 193 V HN 0.796 nan 8.190 nan 0.000 0.437 194 P HA 0.286 nan 4.420 nan 0.000 0.302 194 P C 0.641 177.936 177.300 -0.008 0.000 1.301 194 P CA 1.353 64.446 63.100 -0.011 0.000 0.770 194 P CB -0.352 31.341 31.700 -0.012 0.000 1.458 195 G N -1.290 107.505 108.800 -0.008 0.000 2.801 195 G HA2 0.162 4.122 3.960 0.000 0.000 0.244 195 G HA3 0.162 4.122 3.960 0.000 0.000 0.244 195 G C -0.400 174.498 174.900 -0.002 0.000 1.385 195 G CA -0.052 45.046 45.100 -0.003 0.000 0.894 195 G HN 0.885 nan 8.290 nan 0.000 0.562 196 A N -0.452 122.369 122.820 0.002 0.000 3.307 196 A HA 0.798 5.118 4.320 0.000 0.000 0.289 196 A C 0.433 178.022 177.584 0.007 0.000 1.138 196 A CA 1.118 53.157 52.037 0.004 0.000 0.860 196 A CB 0.036 19.038 19.000 0.004 0.000 1.318 196 A HN 2.572 nan 8.150 nan 0.000 0.551 197 T N -0.070 114.488 114.554 0.006 0.000 0.543 197 T HA 0.195 4.545 4.350 0.000 0.000 0.774 197 T C 1.683 176.389 174.700 0.011 0.000 0.992 197 T CA 1.830 63.935 62.100 0.008 0.000 4.076 197 T CB -0.863 68.011 68.868 0.009 0.000 2.302 197 T HN 2.551 nan 8.240 nan 0.000 0.398 198 G N 2.245 111.052 108.800 0.011 0.000 2.353 198 G HA2 -0.333 3.627 3.960 0.000 0.000 0.258 198 G HA3 -0.333 3.627 3.960 0.000 0.000 0.258 198 G C 0.444 175.356 174.900 0.020 0.000 1.013 198 G CA 0.723 45.833 45.100 0.016 0.000 0.622 198 G HN 1.556 nan 8.290 nan 0.000 0.535 199 S N 1.749 117.459 115.700 0.017 0.000 2.560 199 S HA 0.379 4.849 4.470 0.000 0.000 0.284 199 S C 0.043 174.651 174.600 0.013 0.000 1.327 199 S CA -0.152 58.060 58.200 0.021 0.000 1.055 199 S CB 0.927 64.135 63.200 0.013 0.000 0.868 199 S HN 0.372 nan 8.310 nan 0.000 0.506 200 D N 2.024 122.440 120.400 0.028 0.000 2.308 200 D HA 0.409 5.049 4.640 0.000 0.000 0.251 200 D C -0.217 176.054 176.300 -0.049 0.000 1.127 200 D CA 0.024 54.017 54.000 -0.012 0.000 0.876 200 D CB 0.647 41.488 40.800 0.068 0.000 1.176 200 D HN 0.298 nan 8.370 nan 0.000 0.446 201 L N 1.411 122.570 121.223 -0.107 0.000 2.370 201 L HA 0.536 4.876 4.340 0.000 0.000 0.266 201 L C -0.413 176.377 176.870 -0.133 0.000 1.002 201 L CA -1.114 53.676 54.840 -0.084 0.000 0.818 201 L CB 1.696 43.730 42.059 -0.042 0.000 1.325 201 L HN 0.098 nan 8.230 nan 0.000 0.418 202 I N 2.486 123.015 120.570 -0.069 0.000 2.503 202 I HA 0.218 4.388 4.170 0.000 0.000 0.277 202 I C -0.093 176.080 176.117 0.093 0.000 1.078 202 I CA -0.156 61.139 61.300 -0.009 0.000 1.184 202 I CB 1.503 39.491 38.000 -0.020 0.000 1.353 202 I HN 0.255 nan 8.210 nan 0.000 0.490 203 V N 7.422 127.411 119.914 0.126 0.000 2.530 203 V HA 0.587 4.707 4.120 0.000 0.000 0.282 203 V C -0.099 176.154 176.094 0.266 0.000 1.048 203 V CA 0.142 62.531 62.300 0.149 0.000 0.997 203 V CB 0.747 32.673 31.823 0.172 0.000 0.987 203 V HN 0.812 nan 8.190 nan 0.000 0.477 204 K N 6.521 126.943 120.400 0.037 0.000 2.556 204 K HA 0.662 4.982 4.320 0.000 0.000 0.274 204 K C -3.184 173.237 176.600 -0.298 0.000 0.966 204 K CA -1.993 54.288 56.287 -0.011 0.000 0.865 204 K CB 2.106 34.718 32.500 0.187 0.000 1.444 204 K HN 0.330 nan 8.250 nan 0.000 0.433 205 P HA -0.058 nan 4.420 nan 0.000 0.264 205 P C -0.250 176.971 177.300 -0.132 0.000 1.193 205 P CA 0.181 63.116 63.100 -0.274 0.000 0.763 205 P CB 0.627 32.228 31.700 -0.165 0.000 0.810 206 A N 4.253 126.998 122.820 -0.126 0.000 2.563 206 A HA 0.053 4.373 4.320 0.000 0.000 0.256 206 A C 1.704 179.263 177.584 -0.042 0.000 1.056 206 A CA 0.146 52.140 52.037 -0.072 0.000 0.775 206 A CB -0.590 18.369 19.000 -0.068 0.000 0.973 206 A HN 0.541 nan 8.150 nan 0.000 0.516 207 V N 1.155 121.056 119.914 -0.021 0.000 2.594 207 V HA -0.104 4.016 4.120 0.000 0.000 0.253 207 V C 0.988 177.078 176.094 -0.008 0.000 1.069 207 V CA 1.616 63.913 62.300 -0.005 0.000 1.082 207 V CB -1.009 30.819 31.823 0.008 0.000 0.680 207 V HN 0.697 nan 8.190 nan 0.000 0.469 208 K N 0.259 120.651 120.400 -0.013 0.000 2.098 208 K HA 0.684 5.004 4.320 0.000 0.000 0.244 208 K C 0.730 177.320 176.600 -0.017 0.000 1.014 208 K CA -0.105 56.175 56.287 -0.012 0.000 0.917 208 K CB 1.197 33.690 32.500 -0.011 0.000 1.072 208 K HN 0.439 nan 8.250 nan 0.000 0.477 209 A N 0.000 122.812 122.820 -0.013 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 209 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486