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 3ome_1_F DATA FIRST_RESID 0 DATA SEQUENCE MVYIDYGVAD SIATITLNRP EAANAQNPEL LDELDAAWTR AAEDNEVKVI DATA SEQUENCE ILRANGKHFS AGHDLRXXXX XPEKISLEFI IQHEARRYLD YTLRWRNVPK DATA SEQUENCE PSIAAVQGRC ISGGLLLCWP CDLILASDDA LFSDPVALMG IGGVEYHGHT DATA SEQUENCE WELGPRKAKE ILFTGRALTA EEAERTGMVN RVVARDELDA QTRELAEQIA DATA SEQUENCE TMPPFALRQA KRAVNQTLDV QGFYAAIQSV FDIHQTGHGN ALSVSGWPVL DATA SEQUENCE VD 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.254 176.300 -0.077 0.000 1.140 0 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 1 V N -0.394 119.430 119.914 -0.149 0.000 2.488 1 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 1 V C 1.648 177.471 176.094 -0.452 0.000 1.046 1 V CA 2.331 64.413 62.300 -0.364 0.000 1.053 1 V CB -0.446 31.034 31.823 -0.572 0.000 0.679 1 V HN 0.866 nan 8.190 nan 0.000 0.458 2 Y N -1.800 118.507 120.300 0.012 0.000 2.471 2 Y HA 0.462 5.013 4.550 0.001 0.000 0.249 2 Y C 0.408 176.306 175.900 -0.004 0.000 1.116 2 Y CA -0.778 57.327 58.100 0.008 0.000 1.240 2 Y CB 0.863 39.334 38.460 0.019 0.000 1.251 2 Y HN 0.002 nan 8.280 nan 0.000 0.527 3 I N 1.086 121.726 120.570 0.117 0.000 2.447 3 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 3 I C -0.945 175.197 176.117 0.042 0.000 1.023 3 I CA -1.110 60.229 61.300 0.065 0.000 1.083 3 I CB 1.432 39.468 38.000 0.059 0.000 1.245 3 I HN -0.076 nan 8.210 nan 0.000 0.434 4 D N 5.181 125.597 120.400 0.026 0.000 2.256 4 D HA 0.330 4.970 4.640 -0.000 0.000 0.250 4 D C -0.936 175.397 176.300 0.055 0.000 1.093 4 D CA 0.261 54.277 54.000 0.028 0.000 0.882 4 D CB 1.700 42.497 40.800 -0.005 0.000 1.185 4 D HN 0.391 nan 8.370 nan 0.000 0.437 5 Y N 0.398 120.657 120.300 -0.068 0.000 2.406 5 Y HA 0.556 5.105 4.550 -0.001 0.000 0.340 5 Y C -0.335 175.524 175.900 -0.070 0.000 0.975 5 Y CA -0.507 57.541 58.100 -0.085 0.000 1.056 5 Y CB 1.907 40.317 38.460 -0.082 0.000 1.210 5 Y HN 0.405 nan 8.280 nan 0.000 0.448 6 G N 3.247 111.721 108.800 -0.544 0.000 2.696 6 G HA2 0.580 4.539 3.960 -0.000 0.000 0.295 6 G HA3 0.580 4.539 3.960 -0.000 0.000 0.295 6 G C -2.413 172.200 174.900 -0.478 0.000 1.398 6 G CA -0.808 44.078 45.100 -0.358 0.000 0.920 6 G HN 0.574 nan 8.290 nan 0.000 0.492 7 V N 0.303 120.059 119.914 -0.264 0.000 2.531 7 V HA 0.846 4.966 4.120 -0.000 0.000 0.301 7 V C 0.029 176.055 176.094 -0.114 0.000 1.034 7 V CA -0.474 61.707 62.300 -0.199 0.000 0.865 7 V CB 1.306 33.062 31.823 -0.113 0.000 0.995 7 V HN 1.451 nan 8.190 nan 0.000 0.424 8 A N 3.088 125.845 122.820 -0.105 0.000 2.437 8 A HA 0.687 5.006 4.320 -0.000 0.000 0.293 8 A C -0.381 177.168 177.584 -0.060 0.000 1.038 8 A CA -0.490 51.505 52.037 -0.070 0.000 0.708 8 A CB 0.880 19.839 19.000 -0.069 0.000 1.251 8 A HN 0.927 nan 8.150 nan 0.000 0.409 9 D N 2.406 122.781 120.400 -0.042 0.000 2.705 9 D HA -0.172 4.468 4.640 -0.000 0.000 0.240 9 D C 0.564 176.845 176.300 -0.033 0.000 1.137 9 D CA 1.480 55.461 54.000 -0.032 0.000 0.677 9 D CB -1.487 39.295 40.800 -0.030 0.000 1.049 9 D HN 1.180 nan 8.370 nan 0.000 0.427 10 S N -2.007 113.674 115.700 -0.032 0.000 3.261 10 S HA -0.251 4.219 4.470 -0.000 0.000 0.287 10 S C 0.532 175.107 174.600 -0.043 0.000 1.281 10 S CA 1.055 59.238 58.200 -0.027 0.000 1.053 10 S CB -0.991 62.201 63.200 -0.014 0.000 1.251 10 S HN 0.646 nan 8.310 nan 0.000 0.659 11 I N 0.982 121.512 120.570 -0.067 0.000 2.433 11 I HA 0.637 4.807 4.170 -0.000 0.000 0.292 11 I C 0.163 176.189 176.117 -0.153 0.000 1.001 11 I CA -0.636 60.608 61.300 -0.094 0.000 1.119 11 I CB 1.841 39.789 38.000 -0.086 0.000 1.289 11 I HN 0.221 nan 8.210 nan 0.000 0.438 12 A N 4.392 127.097 122.820 -0.192 0.000 2.260 12 A HA 0.667 4.987 4.320 -0.000 0.000 0.314 12 A C -0.188 177.183 177.584 -0.355 0.000 1.257 12 A CA -0.345 51.490 52.037 -0.337 0.000 0.871 12 A CB 0.473 19.296 19.000 -0.295 0.000 1.166 12 A HN 0.663 nan 8.150 nan 0.000 0.522 13 T N 3.808 118.121 114.554 -0.401 0.000 2.756 13 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 13 T C -0.146 174.356 174.700 -0.330 0.000 0.985 13 T CA 0.134 62.052 62.100 -0.302 0.000 0.955 13 T CB 0.180 68.922 68.868 -0.209 0.000 0.930 13 T HN 0.459 nan 8.240 nan 0.000 0.451 14 I N 3.371 123.773 120.570 -0.281 0.000 2.312 14 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 14 I C 0.322 176.353 176.117 -0.143 0.000 1.008 14 I CA -0.496 60.679 61.300 -0.210 0.000 1.226 14 I CB 1.227 39.030 38.000 -0.328 0.000 1.371 14 I HN 0.465 nan 8.210 nan 0.000 0.468 15 T N 7.206 121.706 114.554 -0.091 0.000 2.770 15 T HA 0.457 4.807 4.350 -0.000 0.000 0.283 15 T C 0.063 174.731 174.700 -0.053 0.000 0.988 15 T CA -0.571 61.491 62.100 -0.064 0.000 0.957 15 T CB 0.971 69.810 68.868 -0.049 0.000 0.930 15 T HN 0.294 nan 8.240 nan 0.000 0.443 16 L N 3.960 125.134 121.223 -0.081 0.000 2.433 16 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 16 L C 0.801 177.649 176.870 -0.036 0.000 1.128 16 L CA -0.279 54.512 54.840 -0.081 0.000 0.875 16 L CB -0.065 41.877 42.059 -0.195 0.000 1.171 16 L HN 0.561 nan 8.230 nan 0.000 0.463 17 N N 3.661 122.373 118.700 0.020 0.000 2.806 17 N HA 0.143 4.883 4.740 -0.000 0.000 0.315 17 N C -0.205 175.362 175.510 0.095 0.000 1.738 17 N CA -0.146 52.927 53.050 0.039 0.000 0.993 17 N CB 0.267 38.772 38.487 0.031 0.000 1.324 17 N HN 0.468 nan 8.380 nan 0.000 0.493 18 R N 1.076 121.626 120.500 0.084 0.000 2.795 18 R HA 0.269 4.609 4.340 -0.000 0.000 0.320 18 R C -1.862 174.473 176.300 0.058 0.000 1.223 18 R CA -1.275 54.897 56.100 0.120 0.000 1.305 18 R CB 0.669 31.056 30.300 0.145 0.000 1.318 18 R HN 0.183 nan 8.270 nan 0.000 0.636 19 P HA -0.195 nan 4.420 nan 0.000 0.220 19 P C 0.893 178.218 177.300 0.041 0.000 1.148 19 P CA 1.140 64.258 63.100 0.029 0.000 0.803 19 P CB 0.258 31.966 31.700 0.014 0.000 0.782 20 E N 1.169 121.397 120.200 0.047 0.000 2.265 20 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 20 E C 1.226 177.856 176.600 0.051 0.000 0.996 20 E CA 1.418 57.846 56.400 0.048 0.000 0.832 20 E CB -0.951 28.778 29.700 0.049 0.000 0.756 20 E HN 0.215 nan 8.360 nan 0.000 0.491 21 A N 0.445 123.296 122.820 0.052 0.000 2.713 21 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 21 A C 1.032 178.636 177.584 0.033 0.000 1.255 21 A CA 0.281 52.342 52.037 0.041 0.000 0.955 21 A CB -0.112 18.909 19.000 0.035 0.000 1.149 21 A HN 0.541 nan 8.150 nan 0.000 0.538 22 A N 0.544 123.395 122.820 0.051 0.000 2.748 22 A HA -0.236 4.084 4.320 -0.000 0.000 0.297 22 A C 0.715 178.310 177.584 0.018 0.000 1.508 22 A CA 0.845 52.923 52.037 0.068 0.000 0.799 22 A CB -2.421 16.623 19.000 0.073 0.000 1.011 22 A HN 1.274 nan 8.150 nan 0.000 0.500 23 N N -3.661 115.036 118.700 -0.005 0.000 2.721 23 N HA -0.223 4.516 4.740 -0.000 0.000 0.249 23 N C 0.270 175.746 175.510 -0.058 0.000 1.072 23 N CA 1.440 54.459 53.050 -0.051 0.000 0.710 23 N CB -1.874 36.541 38.487 -0.120 0.000 0.993 23 N HN 1.981 nan 8.380 nan 0.000 0.547 24 A N 0.339 123.141 122.820 -0.031 0.000 2.498 24 A HA 0.171 4.491 4.320 -0.000 0.000 0.239 24 A C 0.656 178.222 177.584 -0.031 0.000 1.068 24 A CA 0.209 52.237 52.037 -0.016 0.000 0.766 24 A CB 0.320 19.322 19.000 0.002 0.000 1.003 24 A HN 0.297 nan 8.150 nan 0.000 0.497 25 Q N 1.852 121.672 119.800 0.033 0.000 2.390 25 Q HA 0.232 4.572 4.340 -0.000 0.000 0.249 25 Q C -0.243 175.785 176.000 0.046 0.000 0.996 25 Q CA -0.712 55.123 55.803 0.053 0.000 0.899 25 Q CB 0.804 29.663 28.738 0.201 0.000 1.216 25 Q HN 0.851 nan 8.270 nan 0.000 0.465 26 N N 2.067 120.726 118.700 -0.069 0.000 2.448 26 N HA 0.279 5.019 4.740 -0.000 0.000 0.274 26 N C -2.269 173.242 175.510 0.001 0.000 1.239 26 N CA -2.128 50.898 53.050 -0.039 0.000 0.982 26 N CB 0.057 38.487 38.487 -0.095 0.000 1.199 26 N HN 0.017 nan 8.380 nan 0.000 0.576 27 P HA -0.008 nan 4.420 nan 0.000 0.219 27 P C 1.275 178.629 177.300 0.091 0.000 1.150 27 P CA 2.446 65.573 63.100 0.046 0.000 0.814 27 P CB -0.128 31.588 31.700 0.027 0.000 0.787 28 E N 0.298 120.548 120.200 0.084 0.000 2.077 28 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 28 E C 1.922 178.628 176.600 0.178 0.000 0.989 28 E CA 1.417 57.916 56.400 0.164 0.000 0.800 28 E CB -1.628 28.244 29.700 0.285 0.000 0.746 28 E HN 0.250 nan 8.360 nan 0.000 0.452 29 L N -0.488 120.736 121.223 0.001 0.000 2.046 29 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 29 L C 2.755 179.705 176.870 0.133 0.000 1.077 29 L CA 1.312 56.157 54.840 0.008 0.000 0.747 29 L CB -0.119 41.802 42.059 -0.230 0.000 0.896 29 L HN 0.387 nan 8.230 nan 0.000 0.432 30 L N -0.389 120.943 121.223 0.181 0.000 2.083 30 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 30 L C 2.163 179.256 176.870 0.371 0.000 1.083 30 L CA 1.161 56.208 54.840 0.346 0.000 0.752 30 L CB -0.702 41.595 42.059 0.398 0.000 0.899 30 L HN 0.326 nan 8.230 nan 0.000 0.433 31 D N -0.109 120.467 120.400 0.294 0.000 2.117 31 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 31 D C 2.121 178.492 176.300 0.118 0.000 0.982 31 D CA 1.015 55.147 54.000 0.219 0.000 0.828 31 D CB -0.036 40.880 40.800 0.193 0.000 0.967 31 D HN 0.358 nan 8.370 nan 0.000 0.464 32 E N 0.004 120.284 120.200 0.133 0.000 2.110 32 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 32 E C 1.992 178.629 176.600 0.061 0.000 0.988 32 E CA 0.228 56.684 56.400 0.092 0.000 0.804 32 E CB -0.013 29.764 29.700 0.128 0.000 0.745 32 E HN 0.102 nan 8.360 nan 0.000 0.458 33 L N 1.710 122.985 121.223 0.087 0.000 2.017 33 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 33 L C 1.922 178.825 176.870 0.056 0.000 1.073 33 L CA 2.057 56.919 54.840 0.037 0.000 0.745 33 L CB -0.505 41.575 42.059 0.035 0.000 0.894 33 L HN -0.007 nan 8.230 nan 0.000 0.432 34 D N -0.800 119.662 120.400 0.103 0.000 2.149 34 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 34 D C 2.106 178.446 176.300 0.067 0.000 0.990 34 D CA 1.379 55.443 54.000 0.107 0.000 0.839 34 D CB 0.003 40.503 40.800 -0.499 0.000 0.948 34 D HN 0.449 nan 8.370 nan 0.000 0.460 35 A N 0.339 123.160 122.820 0.002 0.000 1.902 35 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 35 A C 2.365 179.902 177.584 -0.077 0.000 1.181 35 A CA 2.099 54.119 52.037 -0.029 0.000 0.623 35 A CB -1.010 17.965 19.000 -0.041 0.000 0.818 35 A HN 0.315 nan 8.150 nan 0.000 0.443 36 A N -1.372 121.399 122.820 -0.082 0.000 1.902 36 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 36 A C 1.966 179.507 177.584 -0.072 0.000 1.181 36 A CA 1.398 53.344 52.037 -0.151 0.000 0.623 36 A CB -0.911 18.060 19.000 -0.050 0.000 0.818 36 A HN 0.729 nan 8.150 nan 0.000 0.443 37 W N 0.165 121.384 121.300 -0.135 0.000 2.358 37 W HA -0.106 4.553 4.660 -0.000 0.000 0.303 37 W C 2.683 179.196 176.519 -0.010 0.000 1.208 37 W CA 1.945 59.228 57.345 -0.102 0.000 1.274 37 W CB -0.637 28.681 29.460 -0.236 0.000 1.138 37 W HN 0.238 nan 8.180 nan 0.000 0.515 38 T N -0.169 114.510 114.554 0.207 0.000 2.777 38 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 38 T C 2.219 176.946 174.700 0.045 0.000 1.040 38 T CA 2.408 64.582 62.100 0.122 0.000 1.141 38 T CB -0.541 68.370 68.868 0.072 0.000 0.868 38 T HN 0.248 nan 8.240 nan 0.000 0.444 39 R N 1.225 121.690 120.500 -0.057 0.000 2.073 39 R HA 0.207 4.547 4.340 -0.000 0.000 0.234 39 R C 2.627 178.933 176.300 0.011 0.000 1.134 39 R CA 1.963 57.978 56.100 -0.142 0.000 0.952 39 R CB -1.536 28.466 30.300 -0.495 0.000 0.850 39 R HN 0.511 nan 8.270 nan 0.000 0.433 40 A N 0.743 123.632 122.820 0.115 0.000 1.902 40 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 40 A C 2.824 180.479 177.584 0.119 0.000 1.181 40 A CA 2.058 54.203 52.037 0.180 0.000 0.623 40 A CB -0.866 18.194 19.000 0.099 0.000 0.818 40 A HN 1.005 nan 8.150 nan 0.000 0.443 41 A N -0.545 122.356 122.820 0.136 0.000 1.930 41 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 41 A C 1.893 179.535 177.584 0.097 0.000 1.175 41 A CA 1.633 53.753 52.037 0.137 0.000 0.627 41 A CB -0.387 18.719 19.000 0.176 0.000 0.815 41 A HN 0.630 nan 8.150 nan 0.000 0.443 42 E N -0.483 119.763 120.200 0.077 0.000 2.385 42 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 42 E C -0.236 176.393 176.600 0.050 0.000 1.013 42 E CA -0.027 56.406 56.400 0.055 0.000 0.866 42 E CB 0.151 29.873 29.700 0.037 0.000 0.832 42 E HN 0.410 nan 8.360 nan 0.000 0.500 43 D N 0.918 121.354 120.400 0.060 0.000 2.352 43 D HA 0.014 4.653 4.640 -0.000 0.000 0.245 43 D C 0.650 176.980 176.300 0.051 0.000 1.224 43 D CA -0.036 53.998 54.000 0.058 0.000 0.879 43 D CB 0.344 41.195 40.800 0.084 0.000 1.057 43 D HN -0.057 nan 8.370 nan 0.000 0.491 44 N N 3.074 121.798 118.700 0.041 0.000 2.192 44 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 44 N C 0.983 176.512 175.510 0.032 0.000 1.013 44 N CA 0.848 53.920 53.050 0.037 0.000 0.863 44 N CB 0.229 38.734 38.487 0.030 0.000 0.990 44 N HN 0.600 nan 8.380 nan 0.000 0.430 45 E N 0.484 120.701 120.200 0.028 0.000 2.347 45 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 45 E C 0.241 176.850 176.600 0.013 0.000 1.008 45 E CA 0.084 56.495 56.400 0.019 0.000 0.852 45 E CB 0.167 29.876 29.700 0.015 0.000 0.783 45 E HN 0.088 nan 8.360 nan 0.000 0.505 46 V N 2.998 122.925 119.914 0.022 0.000 2.427 46 V HA 0.036 4.156 4.120 -0.000 0.000 0.268 46 V C 1.302 177.405 176.094 0.016 0.000 1.046 46 V CA 0.214 62.519 62.300 0.009 0.000 0.970 46 V CB 1.115 32.950 31.823 0.020 0.000 1.001 46 V HN 0.056 nan 8.190 nan 0.000 0.476 47 K N 3.395 123.797 120.400 0.004 0.000 2.335 47 K HA 0.287 4.607 4.320 -0.000 0.000 0.195 47 K C -0.092 176.512 176.600 0.007 0.000 1.058 47 K CA 0.524 56.819 56.287 0.013 0.000 0.988 47 K CB 0.986 33.493 32.500 0.012 0.000 0.880 47 K HN 0.475 nan 8.250 nan 0.000 0.513 48 V N 1.946 121.851 119.914 -0.014 0.000 2.925 48 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 48 V C -0.817 175.239 176.094 -0.065 0.000 1.104 48 V CA -0.897 61.389 62.300 -0.023 0.000 0.954 48 V CB 2.485 34.294 31.823 -0.023 0.000 1.022 48 V HN 0.034 nan 8.190 nan 0.000 0.427 49 I N 4.053 124.576 120.570 -0.080 0.000 2.404 49 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 49 I C -0.749 175.268 176.117 -0.166 0.000 0.992 49 I CA -0.405 60.788 61.300 -0.179 0.000 1.149 49 I CB 1.857 39.682 38.000 -0.292 0.000 1.315 49 I HN 0.397 nan 8.210 nan 0.000 0.446 50 I N 6.430 126.884 120.570 -0.194 0.000 2.404 50 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 50 I C -0.858 175.149 176.117 -0.185 0.000 0.992 50 I CA -0.782 60.434 61.300 -0.139 0.000 1.149 50 I CB 1.983 39.921 38.000 -0.104 0.000 1.315 50 I HN 0.324 nan 8.210 nan 0.000 0.446 51 L N 8.451 129.616 121.223 -0.097 0.000 2.305 51 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 51 L C -0.205 176.731 176.870 0.109 0.000 1.013 51 L CA 0.092 54.912 54.840 -0.034 0.000 0.819 51 L CB 0.534 42.636 42.059 0.072 0.000 1.227 51 L HN 0.699 nan 8.230 nan 0.000 0.417 52 R N 4.257 124.803 120.500 0.077 0.000 2.885 52 R HA 1.039 5.379 4.340 -0.000 0.000 0.260 52 R C -1.649 174.687 176.300 0.061 0.000 1.107 52 R CA -0.944 55.236 56.100 0.134 0.000 0.978 52 R CB 1.429 31.758 30.300 0.048 0.000 1.227 52 R HN 0.619 nan 8.270 nan 0.000 0.473 53 A N 0.976 123.833 122.820 0.063 0.000 2.488 53 A HA 0.468 4.788 4.320 -0.000 0.000 0.298 53 A C -1.496 176.087 177.584 -0.003 0.000 1.044 53 A CA -1.031 50.986 52.037 -0.033 0.000 0.693 53 A CB 1.633 20.544 19.000 -0.148 0.000 1.272 53 A HN 0.671 nan 8.150 nan 0.000 0.402 54 N N 0.666 119.353 118.700 -0.021 0.000 2.503 54 N HA 0.604 5.344 4.740 -0.000 0.000 0.267 54 N C 0.714 176.214 175.510 -0.017 0.000 1.214 54 N CA 1.492 54.533 53.050 -0.014 0.000 0.959 54 N CB 1.251 39.730 38.487 -0.013 0.000 1.142 54 N HN 1.730 nan 8.380 nan 0.000 0.455 55 G N -0.796 107.989 108.800 -0.025 0.000 2.582 55 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.222 55 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.222 55 G C 0.615 175.460 174.900 -0.091 0.000 1.311 55 G CA 0.339 45.412 45.100 -0.045 0.000 0.915 55 G HN 0.689 nan 8.290 nan 0.000 0.528 56 K N -0.854 119.433 120.400 -0.188 0.000 2.296 56 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 56 K C 1.025 177.336 176.600 -0.481 0.000 1.048 56 K CA 2.060 58.114 56.287 -0.389 0.000 0.966 56 K CB -0.189 31.942 32.500 -0.615 0.000 0.754 56 K HN 0.959 nan 8.250 nan 0.000 0.466 57 H N -2.013 117.062 119.070 0.008 0.000 2.667 57 H HA 0.334 4.890 4.556 -0.000 0.000 0.353 57 H C 0.174 175.526 175.328 0.041 0.000 1.072 57 H CA -1.597 54.460 56.048 0.016 0.000 1.214 57 H CB 1.493 31.253 29.762 -0.004 0.000 1.600 57 H HN 0.089 nan 8.280 nan 0.000 0.527 58 F N 2.286 122.262 119.950 0.043 0.000 2.046 58 F HA -0.108 4.419 4.527 0.001 0.000 0.297 58 F C 0.579 176.385 175.800 0.009 0.000 1.123 58 F CA 1.477 59.475 58.000 -0.002 0.000 1.199 58 F CB 0.484 39.454 39.000 -0.049 0.000 0.972 58 F HN 0.415 nan 8.300 nan 0.000 0.474 59 S N -1.832 113.886 115.700 0.031 0.000 2.582 59 S HA 0.529 4.999 4.470 -0.000 0.000 0.296 59 S C 0.042 174.630 174.600 -0.020 0.000 1.118 59 S CA -0.378 57.777 58.200 -0.074 0.000 0.947 59 S CB 0.795 63.896 63.200 -0.165 0.000 1.131 59 S HN 0.486 nan 8.310 nan 0.000 0.453 60 A N 2.925 125.721 122.820 -0.039 0.000 2.235 60 A HA 0.580 4.900 4.320 -0.000 0.000 0.208 60 A C 1.525 179.076 177.584 -0.055 0.000 1.172 60 A CA 1.296 53.298 52.037 -0.058 0.000 0.786 60 A CB -1.256 17.711 19.000 -0.056 0.000 0.804 60 A HN 2.279 nan 8.150 nan 0.000 0.479 61 G N -1.194 107.574 108.800 -0.054 0.000 2.482 61 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 61 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 61 G C -0.427 174.479 174.900 0.010 0.000 1.271 61 G CA -0.224 44.816 45.100 -0.099 0.000 0.944 61 G HN 0.686 nan 8.290 nan 0.000 0.568 62 H N 1.292 120.344 119.070 -0.030 0.000 2.955 62 H HA 0.329 4.885 4.556 -0.001 0.000 0.290 62 H C -0.115 175.235 175.328 0.037 0.000 1.047 62 H CA -0.045 56.003 56.048 -0.000 0.000 1.484 62 H CB 0.845 30.574 29.762 -0.055 0.000 1.501 62 H HN 0.464 nan 8.280 nan 0.000 0.521 63 D N 4.330 124.828 120.400 0.163 0.000 2.349 63 D HA -0.041 4.599 4.640 -0.000 0.000 0.266 63 D C 0.884 177.261 176.300 0.128 0.000 1.293 63 D CA 0.021 54.084 54.000 0.105 0.000 0.926 63 D CB 0.475 41.306 40.800 0.052 0.000 1.090 63 D HN 0.516 nan 8.370 nan 0.000 0.502 64 L N 2.730 124.035 121.223 0.136 0.000 2.270 64 L HA 0.315 4.655 4.340 -0.000 0.000 0.210 64 L C 1.753 178.716 176.870 0.156 0.000 1.104 64 L CA 1.874 56.811 54.840 0.161 0.000 0.804 64 L CB -1.612 40.559 42.059 0.185 0.000 0.937 64 L HN 0.605 nan 8.230 nan 0.000 0.450 72 E N 1.662 121.752 120.200 -0.183 0.000 1.997 72 E HA 0.215 4.565 4.350 -0.000 0.000 0.201 72 E C 0.990 177.534 176.600 -0.093 0.000 1.011 72 E CA 1.920 58.259 56.400 -0.102 0.000 0.847 72 E CB -0.493 29.157 29.700 -0.083 0.000 0.787 72 E HN 0.878 nan 8.360 nan 0.000 0.472 73 K N 0.281 120.608 120.400 -0.122 0.000 2.307 73 K HA 0.642 4.961 4.320 -0.000 0.000 0.263 73 K C -0.466 176.031 176.600 -0.172 0.000 0.973 73 K CA -0.377 55.851 56.287 -0.099 0.000 0.846 73 K CB 0.600 33.063 32.500 -0.061 0.000 1.100 73 K HN 0.361 nan 8.250 nan 0.000 0.438 74 I N 2.647 123.112 120.570 -0.175 0.000 2.436 74 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 74 I C 1.090 177.132 176.117 -0.125 0.000 1.083 74 I CA -0.027 61.126 61.300 -0.244 0.000 1.372 74 I CB 1.139 38.975 38.000 -0.273 0.000 1.408 74 I HN 0.687 nan 8.210 nan 0.000 0.516 75 S N 5.717 121.369 115.700 -0.080 0.000 2.616 75 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 75 S C 0.866 175.496 174.600 0.050 0.000 1.234 75 S CA -0.782 57.421 58.200 0.005 0.000 1.028 75 S CB 1.397 64.618 63.200 0.036 0.000 0.988 75 S HN 0.590 nan 8.310 nan 0.000 0.522 76 L N 1.578 122.823 121.223 0.037 0.000 2.083 76 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 76 L C 2.542 179.454 176.870 0.069 0.000 1.083 76 L CA 2.223 57.088 54.840 0.042 0.000 0.752 76 L CB -1.205 40.875 42.059 0.036 0.000 0.899 76 L HN 1.055 nan 8.230 nan 0.000 0.433 77 E N -1.136 119.113 120.200 0.082 0.000 2.070 77 E HA -0.341 4.009 4.350 -0.000 0.000 0.197 77 E C 2.218 178.896 176.600 0.131 0.000 1.004 77 E CA 1.843 58.297 56.400 0.091 0.000 0.805 77 E CB -0.461 29.289 29.700 0.083 0.000 0.744 77 E HN 0.508 nan 8.360 nan 0.000 0.451 78 F N 1.084 121.040 119.950 0.011 0.000 2.095 78 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 78 F C 1.990 177.835 175.800 0.075 0.000 1.104 78 F CA 1.732 59.761 58.000 0.047 0.000 1.232 78 F CB -0.148 38.835 39.000 -0.028 0.000 0.987 78 F HN 0.029 nan 8.300 nan 0.000 0.475 79 I N -0.012 120.613 120.570 0.093 0.000 2.226 79 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 79 I C 2.385 178.484 176.117 -0.030 0.000 1.100 79 I CA 1.377 62.635 61.300 -0.071 0.000 1.374 79 I CB -0.482 37.429 38.000 -0.148 0.000 1.057 79 I HN 0.155 nan 8.210 nan 0.000 0.413 80 I N 0.280 120.870 120.570 0.033 0.000 2.179 80 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 80 I C 2.639 178.790 176.117 0.057 0.000 1.088 80 I CA 1.512 62.877 61.300 0.107 0.000 1.357 80 I CB -0.380 37.691 38.000 0.118 0.000 1.051 80 I HN 0.304 nan 8.210 nan 0.000 0.409 81 Q N -0.203 119.575 119.800 -0.036 0.000 2.061 81 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 81 Q C 2.206 178.016 176.000 -0.317 0.000 0.984 81 Q CA 1.986 57.689 55.803 -0.166 0.000 0.846 81 Q CB -0.251 28.360 28.738 -0.211 0.000 0.902 81 Q HN 0.598 nan 8.270 nan 0.000 0.421 82 H N 0.232 119.075 119.070 -0.378 0.000 2.326 82 H HA -0.056 4.499 4.556 -0.000 0.000 0.301 82 H C 1.903 176.961 175.328 -0.450 0.000 1.081 82 H CA 1.405 57.184 56.048 -0.448 0.000 1.334 82 H CB 0.082 29.514 29.762 -0.550 0.000 1.385 82 H HN 0.277 nan 8.280 nan 0.000 0.504 83 E N 0.223 120.321 120.200 -0.170 0.000 2.106 83 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 83 E C 2.454 179.026 176.600 -0.048 0.000 0.984 83 E CA 0.637 56.966 56.400 -0.119 0.000 0.806 83 E CB -0.108 29.765 29.700 0.288 0.000 0.750 83 E HN 0.470 nan 8.360 nan 0.000 0.458 84 A N 2.025 124.852 122.820 0.012 0.000 1.917 84 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 84 A C 2.145 179.504 177.584 -0.375 0.000 1.182 84 A CA 1.790 53.651 52.037 -0.294 0.000 0.633 84 A CB -0.549 18.322 19.000 -0.216 0.000 0.819 84 A HN 0.105 nan 8.150 nan 0.000 0.448 85 R N -0.718 119.543 120.500 -0.398 0.000 2.075 85 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 85 R C 2.296 178.105 176.300 -0.818 0.000 1.140 85 R CA 1.682 57.472 56.100 -0.517 0.000 0.928 85 R CB -0.226 29.773 30.300 -0.503 0.000 0.834 85 R HN 0.489 nan 8.270 nan 0.000 0.429 86 R N -1.459 118.501 120.500 -0.899 0.000 2.223 86 R HA 0.008 4.348 4.340 -0.000 0.000 0.198 86 R C 1.336 177.336 176.300 -0.500 0.000 0.984 86 R CA 0.560 56.000 56.100 -1.100 0.000 1.018 86 R CB 0.302 30.059 30.300 -0.906 0.000 0.945 86 R HN 0.329 nan 8.270 nan 0.000 0.479 87 Y N -1.064 119.057 120.300 -0.298 0.000 2.535 87 Y HA 0.120 4.669 4.550 -0.001 0.000 0.266 87 Y C 1.584 177.403 175.900 -0.136 0.000 1.088 87 Y CA -0.411 57.614 58.100 -0.127 0.000 1.285 87 Y CB -0.049 38.420 38.460 0.015 0.000 1.166 87 Y HN -0.061 nan 8.280 nan 0.000 0.525 88 L N -0.135 121.023 121.223 -0.107 0.000 2.379 88 L HA 0.157 4.497 4.340 -0.000 0.000 0.190 88 L C 1.578 178.301 176.870 -0.244 0.000 1.111 88 L CA 1.548 56.269 54.840 -0.197 0.000 0.820 88 L CB -0.576 41.140 42.059 -0.572 0.000 1.046 88 L HN -0.152 nan 8.230 nan 0.000 0.485 89 D N -0.990 119.228 120.400 -0.303 0.000 2.117 89 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 89 D C 2.137 178.293 176.300 -0.240 0.000 0.987 89 D CA 1.372 55.233 54.000 -0.232 0.000 0.829 89 D CB -0.264 40.416 40.800 -0.199 0.000 0.961 89 D HN 0.250 nan 8.370 nan 0.000 0.460 90 Y N 1.546 121.518 120.300 -0.548 0.000 2.097 90 Y HA -0.181 4.369 4.550 -0.001 0.000 0.282 90 Y C 2.749 177.666 175.900 -1.638 0.000 1.152 90 Y CA 1.064 58.567 58.100 -0.996 0.000 1.136 90 Y CB -1.274 36.633 38.460 -0.921 0.000 0.975 90 Y HN 0.009 nan 8.280 nan 0.000 0.498 91 T N 0.655 114.591 114.554 -1.030 0.000 2.708 91 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 91 T C 2.296 176.678 174.700 -0.531 0.000 1.037 91 T CA 1.420 62.970 62.100 -0.916 0.000 1.146 91 T CB -0.699 67.733 68.868 -0.727 0.000 0.865 91 T HN 0.200 nan 8.240 nan 0.000 0.435 92 L N 0.403 121.467 121.223 -0.265 0.000 2.093 92 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 92 L C 2.855 179.666 176.870 -0.099 0.000 1.085 92 L CA 1.179 56.010 54.840 -0.014 0.000 0.755 92 L CB -0.415 41.682 42.059 0.063 0.000 0.904 92 L HN 0.159 nan 8.230 nan 0.000 0.435 93 R N -0.461 119.894 120.500 -0.241 0.000 2.081 93 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 93 R C 2.170 178.407 176.300 -0.105 0.000 1.131 93 R CA 1.677 57.681 56.100 -0.159 0.000 0.960 93 R CB -0.194 30.006 30.300 -0.166 0.000 0.856 93 R HN 0.297 nan 8.270 nan 0.000 0.436 94 W N 0.979 122.048 121.300 -0.386 0.000 2.381 94 W HA -0.044 4.616 4.660 0.000 0.000 0.301 94 W C 2.215 178.429 176.519 -0.509 0.000 1.205 94 W CA 0.331 57.186 57.345 -0.816 0.000 1.285 94 W CB -1.055 27.530 29.460 -1.458 0.000 1.133 94 W HN 0.175 nan 8.180 nan 0.000 0.521 95 R N 1.068 121.525 120.500 -0.071 0.000 2.117 95 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 95 R C 1.112 177.438 176.300 0.045 0.000 1.143 95 R CA 1.487 57.604 56.100 0.028 0.000 0.968 95 R CB -0.729 29.648 30.300 0.128 0.000 0.863 95 R HN 0.165 nan 8.270 nan 0.000 0.444 96 N N 0.297 119.021 118.700 0.041 0.000 2.336 96 N HA 0.014 4.754 4.740 -0.000 0.000 0.189 96 N C -0.202 175.354 175.510 0.076 0.000 1.113 96 N CA 0.035 53.116 53.050 0.052 0.000 0.858 96 N CB 0.498 39.011 38.487 0.043 0.000 0.970 96 N HN -0.059 nan 8.380 nan 0.000 0.471 97 V N 3.943 123.927 119.914 0.117 0.000 2.617 97 V HA -0.006 4.114 4.120 -0.000 0.000 0.304 97 V C -1.540 174.640 176.094 0.144 0.000 1.040 97 V CA -0.348 62.058 62.300 0.178 0.000 1.149 97 V CB 0.833 32.858 31.823 0.337 0.000 0.914 97 V HN 0.128 nan 8.190 nan 0.000 0.487 98 P HA 0.248 nan 4.420 nan 0.000 0.220 98 P C -0.504 176.843 177.300 0.079 0.000 1.793 98 P CA -0.043 63.105 63.100 0.080 0.000 0.917 98 P CB -0.006 31.737 31.700 0.071 0.000 1.755 99 K N 0.354 120.815 120.400 0.102 0.000 2.527 99 K HA 0.506 4.826 4.320 -0.000 0.000 0.260 99 K C -3.110 173.548 176.600 0.096 0.000 0.937 99 K CA -2.635 53.703 56.287 0.085 0.000 0.826 99 K CB 1.696 34.249 32.500 0.088 0.000 1.359 99 K HN -0.193 nan 8.250 nan 0.000 0.434 100 P HA 0.005 nan 4.420 nan 0.000 0.268 100 P C -0.967 176.381 177.300 0.080 0.000 1.205 100 P CA -0.154 62.985 63.100 0.064 0.000 0.771 100 P CB 0.681 32.400 31.700 0.033 0.000 0.858 101 S N 2.165 117.935 115.700 0.116 0.000 2.536 101 S HA 0.774 5.244 4.470 -0.000 0.000 0.287 101 S C -0.758 173.908 174.600 0.109 0.000 1.101 101 S CA -0.858 57.418 58.200 0.127 0.000 0.950 101 S CB 1.022 64.423 63.200 0.336 0.000 1.056 101 S HN 0.230 nan 8.310 nan 0.000 0.481 102 I N 1.621 122.229 120.570 0.063 0.000 2.478 102 I HA 0.605 4.775 4.170 -0.000 0.000 0.287 102 I C -0.072 176.083 176.117 0.063 0.000 1.042 102 I CA -1.029 60.305 61.300 0.055 0.000 1.067 102 I CB 1.909 39.920 38.000 0.019 0.000 1.233 102 I HN 0.893 nan 8.210 nan 0.000 0.431 103 A N 4.780 127.650 122.820 0.084 0.000 2.309 103 A HA 0.847 5.167 4.320 -0.000 0.000 0.298 103 A C -0.074 177.518 177.584 0.015 0.000 1.165 103 A CA -0.460 51.622 52.037 0.075 0.000 0.821 103 A CB 0.969 20.007 19.000 0.063 0.000 1.102 103 A HN 0.822 nan 8.150 nan 0.000 0.500 104 A N 2.575 125.414 122.820 0.031 0.000 2.277 104 A HA 0.585 4.905 4.320 -0.000 0.000 0.318 104 A C -0.664 176.900 177.584 -0.032 0.000 1.339 104 A CA -0.376 51.668 52.037 0.011 0.000 0.875 104 A CB 0.376 19.400 19.000 0.041 0.000 1.158 104 A HN 0.917 nan 8.150 nan 0.000 0.514 105 V N 5.167 124.989 119.914 -0.153 0.000 2.328 105 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 105 V C -0.082 175.944 176.094 -0.113 0.000 1.021 105 V CA -0.573 61.531 62.300 -0.328 0.000 0.838 105 V CB 1.229 32.757 31.823 -0.490 0.000 0.999 105 V HN 0.975 nan 8.190 nan 0.000 0.447 106 Q N 4.486 124.292 119.800 0.010 0.000 2.257 106 Q HA 0.714 5.054 4.340 -0.000 0.000 0.262 106 Q C 0.505 176.513 176.000 0.013 0.000 0.997 106 Q CA 0.312 56.117 55.803 0.003 0.000 0.873 106 Q CB 1.871 30.623 28.738 0.022 0.000 1.312 106 Q HN 1.020 nan 8.270 nan 0.000 0.450 107 G N 0.828 109.622 108.800 -0.010 0.000 2.594 107 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.297 107 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.297 107 G C -0.136 174.800 174.900 0.060 0.000 1.273 107 G CA 0.977 46.131 45.100 0.091 0.000 0.974 107 G HN 1.228 nan 8.290 nan 0.000 0.552 108 R N -1.506 119.135 120.500 0.235 0.000 2.401 108 R HA 0.512 4.852 4.340 -0.000 0.000 0.299 108 R C 0.464 176.730 176.300 -0.058 0.000 1.064 108 R CA 0.613 56.676 56.100 -0.062 0.000 1.000 108 R CB 0.228 30.348 30.300 -0.300 0.000 0.973 108 R HN 2.021 nan 8.270 nan 0.000 0.438 109 C N 5.217 124.409 119.300 -0.179 0.000 2.335 109 C HA 0.726 5.186 4.460 -0.000 0.000 0.318 109 C C -0.667 174.274 174.990 -0.081 0.000 1.150 109 C CA -0.746 58.217 59.018 -0.091 0.000 1.466 109 C CB -1.357 26.235 27.740 -0.247 0.000 2.024 109 C HN 0.823 nan 8.230 nan 0.000 0.429 110 I N 6.139 126.672 120.570 -0.061 0.000 2.406 110 I HA 0.411 4.580 4.170 -0.000 0.000 0.290 110 I C 1.028 177.082 176.117 -0.105 0.000 0.999 110 I CA 0.112 61.370 61.300 -0.070 0.000 1.124 110 I CB 1.804 39.761 38.000 -0.071 0.000 1.289 110 I HN 0.882 nan 8.210 nan 0.000 0.441 111 S N 4.320 119.958 115.700 -0.102 0.000 4.155 111 S HA -0.301 4.168 4.470 -0.000 0.000 0.542 111 S C 1.629 176.060 174.600 -0.283 0.000 1.863 111 S CA 1.720 59.836 58.200 -0.140 0.000 4.239 111 S CB -1.457 61.677 63.200 -0.111 0.000 0.331 111 S HN 1.021 nan 8.310 nan 0.000 0.461 112 G N 1.254 109.760 108.800 -0.489 0.000 2.498 112 G HA2 0.125 4.085 3.960 -0.000 0.000 0.219 112 G HA3 0.125 4.085 3.960 -0.000 0.000 0.219 112 G C 1.316 176.060 174.900 -0.262 0.000 1.119 112 G CA 1.396 46.061 45.100 -0.725 0.000 0.766 112 G HN 1.096 nan 8.290 nan 0.000 0.552 113 G N 1.118 109.821 108.800 -0.163 0.000 2.450 113 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 113 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 113 G C 1.714 176.611 174.900 -0.004 0.000 1.130 113 G CA 0.747 45.850 45.100 0.006 0.000 0.760 113 G HN 0.465 nan 8.290 nan 0.000 0.557 114 L N -0.482 120.568 121.223 -0.288 0.000 2.191 114 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 114 L C 2.530 179.098 176.870 -0.503 0.000 1.103 114 L CA 0.109 54.499 54.840 -0.751 0.000 0.769 114 L CB -0.317 40.810 42.059 -1.552 0.000 0.908 114 L HN 0.118 nan 8.230 nan 0.000 0.438 115 L N -0.673 120.444 121.223 -0.177 0.000 2.362 115 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 115 L C 2.130 179.122 176.870 0.204 0.000 1.134 115 L CA 1.412 56.270 54.840 0.029 0.000 0.807 115 L CB -0.400 41.710 42.059 0.084 0.000 0.927 115 L HN 0.208 nan 8.230 nan 0.000 0.447 116 L N -1.853 119.522 121.223 0.254 0.000 2.202 116 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 116 L C 2.442 179.555 176.870 0.405 0.000 1.083 116 L CA 0.890 55.957 54.840 0.379 0.000 0.790 116 L CB -0.572 41.680 42.059 0.321 0.000 0.942 116 L HN 0.470 nan 8.230 nan 0.000 0.452 117 C N -3.034 116.458 119.300 0.320 0.000 2.518 117 C HA 0.080 4.540 4.460 -0.000 0.000 0.283 117 C C 2.426 177.589 174.990 0.288 0.000 1.351 117 C CA -0.799 58.362 59.018 0.237 0.000 1.745 117 C CB -1.060 26.669 27.740 -0.018 0.000 2.107 117 C HN 0.543 nan 8.230 nan 0.000 0.502 118 W N 2.843 124.222 121.300 0.132 0.000 2.325 118 W HA 0.034 4.694 4.660 0.001 0.000 0.299 118 W C -0.380 176.212 176.519 0.122 0.000 1.215 118 W CA 1.542 58.957 57.345 0.116 0.000 1.244 118 W CB -2.171 27.391 29.460 0.171 0.000 1.140 118 W HN 0.413 nan 8.180 nan 0.000 0.523 119 P HA -0.037 nan 4.420 nan 0.000 0.233 119 P C 0.596 178.014 177.300 0.196 0.000 1.167 119 P CA 0.720 63.934 63.100 0.190 0.000 0.770 119 P CB -0.322 31.429 31.700 0.084 0.000 0.837 120 C N 1.254 120.721 119.300 0.278 0.000 2.604 120 C HA 0.136 4.596 4.460 -0.000 0.000 0.396 120 C C 2.156 177.256 174.990 0.184 0.000 1.282 120 C CA -0.284 58.915 59.018 0.301 0.000 2.292 120 C CB 0.137 28.063 27.740 0.309 0.000 2.633 120 C HN 0.274 nan 8.230 nan 0.000 0.620 121 D N 0.410 120.901 120.400 0.151 0.000 2.123 121 D HA 0.023 4.663 4.640 -0.000 0.000 0.200 121 D C 0.281 176.615 176.300 0.058 0.000 0.976 121 D CA 1.397 55.444 54.000 0.079 0.000 0.831 121 D CB 0.135 40.975 40.800 0.066 0.000 0.974 121 D HN 0.465 nan 8.370 nan 0.000 0.469 122 L N 0.381 121.645 121.223 0.068 0.000 2.354 122 L HA 0.528 4.867 4.340 -0.000 0.000 0.264 122 L C -0.454 176.449 176.870 0.056 0.000 1.008 122 L CA -0.717 54.151 54.840 0.047 0.000 0.819 122 L CB 2.811 44.889 42.059 0.032 0.000 1.339 122 L HN -0.262 nan 8.230 nan 0.000 0.420 123 I N 2.825 123.419 120.570 0.040 0.000 2.478 123 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 123 I C -1.201 174.933 176.117 0.028 0.000 1.042 123 I CA -0.542 60.780 61.300 0.036 0.000 1.067 123 I CB 2.195 40.218 38.000 0.038 0.000 1.233 123 I HN 0.256 nan 8.210 nan 0.000 0.431 124 L N 5.840 127.077 121.223 0.024 0.000 2.307 124 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 124 L C 0.099 176.989 176.870 0.034 0.000 1.023 124 L CA -0.215 54.641 54.840 0.026 0.000 0.810 124 L CB 1.665 43.734 42.059 0.017 0.000 1.231 124 L HN 0.674 nan 8.230 nan 0.000 0.423 125 A N 1.786 124.641 122.820 0.058 0.000 2.355 125 A HA 0.740 5.060 4.320 -0.000 0.000 0.317 125 A C -0.098 177.511 177.584 0.042 0.000 1.094 125 A CA -0.499 51.582 52.037 0.074 0.000 0.764 125 A CB 1.141 20.260 19.000 0.198 0.000 1.230 125 A HN 0.722 nan 8.150 nan 0.000 0.448 126 S N 1.033 116.742 115.700 0.014 0.000 2.584 126 S HA 0.188 4.657 4.470 -0.000 0.000 0.270 126 S C 0.499 175.110 174.600 0.019 0.000 1.346 126 S CA 0.346 58.552 58.200 0.010 0.000 1.018 126 S CB 0.625 63.823 63.200 -0.004 0.000 0.899 126 S HN 0.732 nan 8.310 nan 0.000 0.542 127 D N 0.304 120.715 120.400 0.018 0.000 2.309 127 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 127 D C 1.041 177.352 176.300 0.018 0.000 0.968 127 D CA 1.130 55.145 54.000 0.024 0.000 0.882 127 D CB -0.406 40.406 40.800 0.020 0.000 0.918 127 D HN 0.739 nan 8.370 nan 0.000 0.503 128 D N 0.705 121.108 120.400 0.005 0.000 2.349 128 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 128 D C 0.524 176.813 176.300 -0.018 0.000 1.029 128 D CA -0.096 53.903 54.000 -0.001 0.000 0.879 128 D CB -0.428 40.369 40.800 -0.005 0.000 0.906 128 D HN 0.243 nan 8.370 nan 0.000 0.528 129 A N 0.484 123.279 122.820 -0.043 0.000 2.477 129 A HA 0.496 4.816 4.320 -0.000 0.000 0.246 129 A C -0.215 177.263 177.584 -0.177 0.000 1.078 129 A CA -0.177 51.765 52.037 -0.159 0.000 0.770 129 A CB 0.126 18.996 19.000 -0.217 0.000 1.011 129 A HN 0.352 nan 8.150 nan 0.000 0.494 130 L N 2.247 123.288 121.223 -0.304 0.000 2.406 130 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 130 L C -1.384 175.286 176.870 -0.332 0.000 0.980 130 L CA -0.174 54.558 54.840 -0.180 0.000 0.831 130 L CB 1.651 43.667 42.059 -0.072 0.000 1.253 130 L HN 0.676 nan 8.230 nan 0.000 0.406 131 F N 1.636 121.584 119.950 -0.003 0.000 2.436 131 F HA 0.669 5.197 4.527 0.001 0.000 0.340 131 F C 0.480 176.277 175.800 -0.004 0.000 1.113 131 F CA -0.345 57.642 58.000 -0.021 0.000 1.022 131 F CB 2.176 41.168 39.000 -0.013 0.000 1.128 131 F HN 0.437 nan 8.300 nan 0.000 0.466 132 S N 0.913 116.696 115.700 0.139 0.000 2.565 132 S HA 0.587 5.056 4.470 -0.000 0.000 0.269 132 S C -1.853 172.795 174.600 0.081 0.000 1.153 132 S CA -0.870 57.393 58.200 0.105 0.000 0.835 132 S CB 2.265 65.500 63.200 0.059 0.000 1.122 132 S HN 0.500 nan 8.310 nan 0.000 0.462 133 D N 1.339 121.809 120.400 0.116 0.000 2.429 133 D HA 0.409 5.049 4.640 -0.000 0.000 0.255 133 D C -2.384 173.985 176.300 0.115 0.000 1.257 133 D CA -1.653 52.423 54.000 0.128 0.000 0.890 133 D CB 1.508 42.473 40.800 0.275 0.000 1.267 133 D HN 0.316 nan 8.370 nan 0.000 0.521 134 P HA 0.059 nan 4.420 nan 0.000 0.249 134 P C 1.026 178.363 177.300 0.062 0.000 1.544 134 P CA -0.195 62.945 63.100 0.067 0.000 0.932 134 P CB 0.600 32.328 31.700 0.046 0.000 1.524 135 V N 0.409 120.365 119.914 0.071 0.000 3.141 135 V HA -0.117 4.003 4.120 -0.000 0.000 0.265 135 V C 2.314 178.431 176.094 0.038 0.000 1.126 135 V CA 1.670 64.006 62.300 0.059 0.000 1.141 135 V CB -0.955 30.915 31.823 0.079 0.000 0.743 135 V HN 0.168 nan 8.190 nan 0.000 0.492 136 A N -0.266 122.583 122.820 0.048 0.000 2.024 136 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 136 A C 2.073 179.674 177.584 0.028 0.000 1.164 136 A CA 1.740 53.799 52.037 0.037 0.000 0.643 136 A CB -0.455 18.590 19.000 0.074 0.000 0.806 136 A HN 0.560 nan 8.150 nan 0.000 0.451 137 L N -1.651 119.594 121.223 0.037 0.000 2.127 137 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 137 L C 2.465 179.354 176.870 0.033 0.000 1.089 137 L CA 1.388 56.247 54.840 0.033 0.000 0.757 137 L CB -0.331 41.750 42.059 0.036 0.000 0.899 137 L HN 0.417 nan 8.230 nan 0.000 0.434 138 M N -1.249 118.372 119.600 0.035 0.000 2.495 138 M HA 0.125 4.605 4.480 -0.000 0.000 0.237 138 M C 1.202 177.513 176.300 0.019 0.000 1.131 138 M CA 0.668 55.997 55.300 0.048 0.000 1.032 138 M CB 0.514 33.156 32.600 0.071 0.000 1.513 138 M HN 0.376 nan 8.290 nan 0.000 0.488 139 G N 0.738 109.533 108.800 -0.009 0.000 2.176 139 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.232 139 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.232 139 G C -0.068 174.771 174.900 -0.102 0.000 0.986 139 G CA -0.494 44.583 45.100 -0.038 0.000 0.643 139 G HN 0.334 nan 8.290 nan 0.000 0.522 140 I N 0.911 121.402 120.570 -0.131 0.000 2.493 140 I HA 0.573 4.743 4.170 -0.000 0.000 0.298 140 I C 1.187 177.222 176.117 -0.138 0.000 0.998 140 I CA -0.554 60.593 61.300 -0.256 0.000 1.137 140 I CB 1.301 39.053 38.000 -0.412 0.000 1.310 140 I HN 0.115 nan 8.210 nan 0.000 0.445 141 G N 3.510 112.227 108.800 -0.138 0.000 3.316 141 G HA2 0.481 4.441 3.960 -0.000 0.000 0.255 141 G HA3 0.481 4.441 3.960 -0.000 0.000 0.255 141 G C 0.638 175.561 174.900 0.038 0.000 0.880 141 G CA 0.268 45.351 45.100 -0.028 0.000 1.956 141 G HN 1.162 nan 8.290 nan 0.000 0.634 142 G N -0.883 107.958 108.800 0.067 0.000 2.730 142 G HA2 0.137 4.097 3.960 -0.000 0.000 0.686 142 G HA3 0.137 4.097 3.960 -0.000 0.000 0.686 142 G C 0.198 175.318 174.900 0.366 0.000 1.343 142 G CA -0.416 44.769 45.100 0.141 0.000 0.826 142 G HN 1.552 nan 8.290 nan 0.000 0.582 143 V N -1.438 118.742 119.914 0.443 0.000 3.503 143 V HA 0.523 4.643 4.120 -0.000 0.000 0.300 143 V C 1.610 177.886 176.094 0.303 0.000 1.099 143 V CA 1.313 63.844 62.300 0.385 0.000 1.117 143 V CB 0.748 32.704 31.823 0.222 0.000 1.122 143 V HN 0.900 nan 8.190 nan 0.000 0.476 144 E N -0.061 120.118 120.200 -0.035 0.000 2.204 144 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 144 E C 0.195 176.979 176.600 0.308 0.000 0.989 144 E CA 1.486 57.782 56.400 -0.172 0.000 0.824 144 E CB -0.166 29.550 29.700 0.027 0.000 0.756 144 E HN 0.788 nan 8.360 nan 0.000 0.477 145 Y N 0.413 120.858 120.300 0.243 0.000 2.402 145 Y HA 0.248 4.798 4.550 0.000 0.000 0.332 145 Y C -0.844 175.287 175.900 0.384 0.000 0.960 145 Y CA -1.120 57.130 58.100 0.249 0.000 1.228 145 Y CB 0.444 39.039 38.460 0.225 0.000 1.120 145 Y HN -0.096 nan 8.280 nan 0.000 0.491 146 H N 4.634 123.775 119.070 0.119 0.000 2.923 146 H HA 0.276 4.832 4.556 -0.000 0.000 0.251 146 H C 1.118 176.505 175.328 0.099 0.000 1.741 146 H CA 0.428 56.649 56.048 0.289 0.000 1.387 146 H CB 0.236 30.110 29.762 0.187 0.000 1.740 146 H HN 0.963 nan 8.280 nan 0.000 0.544 147 G N 1.432 110.055 108.800 -0.295 0.000 2.813 147 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 147 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 147 G C 0.929 175.321 174.900 -0.847 0.000 1.150 147 G CA 0.048 44.688 45.100 -0.766 0.000 0.785 147 G HN 0.592 nan 8.290 nan 0.000 0.535 148 H N 0.583 119.153 119.070 -0.834 0.000 2.289 148 H HA -0.070 4.486 4.556 -0.000 0.000 0.296 148 H C 2.762 177.928 175.328 -0.270 0.000 1.091 148 H CA 1.936 57.716 56.048 -0.447 0.000 1.274 148 H CB -0.649 28.888 29.762 -0.375 0.000 1.364 148 H HN 0.216 nan 8.280 nan 0.000 0.490 149 T N -0.219 114.306 114.554 -0.049 0.000 2.867 149 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 149 T C 1.471 176.045 174.700 -0.211 0.000 1.057 149 T CA 1.316 63.370 62.100 -0.078 0.000 1.136 149 T CB -0.357 68.471 68.868 -0.066 0.000 0.874 149 T HN 0.428 nan 8.240 nan 0.000 0.466 150 W N 1.587 122.834 121.300 -0.088 0.000 2.409 150 W HA 0.062 4.722 4.660 -0.000 0.000 0.299 150 W C 2.501 178.916 176.519 -0.174 0.000 1.203 150 W CA 0.244 57.529 57.345 -0.101 0.000 1.298 150 W CB -0.074 29.349 29.460 -0.061 0.000 1.127 150 W HN 0.155 nan 8.180 nan 0.000 0.528 151 E N -0.159 120.003 120.200 -0.064 0.000 2.170 151 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 151 E C 1.981 178.531 176.600 -0.083 0.000 0.981 151 E CA 0.950 57.260 56.400 -0.150 0.000 0.830 151 E CB -0.291 29.197 29.700 -0.353 0.000 0.775 151 E HN 0.364 nan 8.360 nan 0.000 0.470 152 L N -0.713 120.471 121.223 -0.066 0.000 2.701 152 L HA 0.277 4.617 4.340 -0.000 0.000 0.238 152 L C 0.823 177.666 176.870 -0.045 0.000 1.106 152 L CA 0.175 54.992 54.840 -0.037 0.000 0.898 152 L CB 0.528 42.588 42.059 0.002 0.000 1.188 152 L HN 0.054 nan 8.230 nan 0.000 0.508 153 G N 1.111 109.870 108.800 -0.069 0.000 2.733 153 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 153 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 153 G C -2.254 172.595 174.900 -0.086 0.000 1.373 153 G CA -0.363 44.685 45.100 -0.086 0.000 0.838 153 G HN -0.015 nan 8.290 nan 0.000 0.588 154 P HA -0.068 nan 4.420 nan 0.000 0.219 154 P C 1.646 178.887 177.300 -0.098 0.000 1.150 154 P CA 1.099 64.140 63.100 -0.099 0.000 0.814 154 P CB 0.114 31.748 31.700 -0.110 0.000 0.787 155 R N -0.022 120.430 120.500 -0.081 0.000 2.090 155 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 155 R C 2.400 178.647 176.300 -0.088 0.000 1.110 155 R CA 1.060 57.112 56.100 -0.081 0.000 0.973 155 R CB -0.418 29.853 30.300 -0.048 0.000 0.869 155 R HN 0.037 nan 8.270 nan 0.000 0.440 156 K N 1.216 121.580 120.400 -0.060 0.000 2.097 156 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 156 K C 1.844 178.417 176.600 -0.044 0.000 1.050 156 K CA 1.411 57.674 56.287 -0.040 0.000 0.938 156 K CB -0.223 32.267 32.500 -0.017 0.000 0.718 156 K HN 0.139 nan 8.250 nan 0.000 0.442 157 A N 0.893 123.684 122.820 -0.048 0.000 1.877 157 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 157 A C 1.940 179.428 177.584 -0.159 0.000 1.186 157 A CA 1.782 53.805 52.037 -0.023 0.000 0.620 157 A CB -0.425 18.584 19.000 0.015 0.000 0.822 157 A HN 0.326 nan 8.150 nan 0.000 0.443 158 K N -0.592 119.626 120.400 -0.303 0.000 2.097 158 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 158 K C 2.128 178.269 176.600 -0.765 0.000 1.049 158 K CA 1.431 57.271 56.287 -0.746 0.000 0.933 158 K CB -0.135 31.874 32.500 -0.819 0.000 0.717 158 K HN 0.699 nan 8.250 nan 0.000 0.442 159 E N 1.346 121.344 120.200 -0.337 0.000 2.051 159 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 159 E C 2.077 178.647 176.600 -0.050 0.000 0.991 159 E CA 1.474 57.793 56.400 -0.134 0.000 0.799 159 E CB -0.111 29.564 29.700 -0.043 0.000 0.748 159 E HN 0.429 nan 8.360 nan 0.000 0.449 160 I N -1.471 119.080 120.570 -0.031 0.000 2.439 160 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 160 I C 2.114 178.266 176.117 0.057 0.000 1.139 160 I CA 0.948 62.275 61.300 0.046 0.000 1.438 160 I CB -0.210 37.849 38.000 0.098 0.000 1.085 160 I HN 0.047 nan 8.210 nan 0.000 0.427 161 L N -0.202 121.016 121.223 -0.009 0.000 2.072 161 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 161 L C 2.440 179.420 176.870 0.183 0.000 1.079 161 L CA 1.013 55.877 54.840 0.040 0.000 0.752 161 L CB -0.590 41.443 42.059 -0.043 0.000 0.906 161 L HN 0.197 nan 8.230 nan 0.000 0.436 162 F N 0.047 120.013 119.950 0.026 0.000 2.259 162 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 162 F C 2.784 178.595 175.800 0.020 0.000 1.088 162 F CA 1.448 59.458 58.000 0.016 0.000 1.358 162 F CB -1.468 37.539 39.000 0.012 0.000 1.040 162 F HN 0.209 nan 8.300 nan 0.000 0.505 163 T N -4.165 110.517 114.554 0.213 0.000 3.040 163 T HA 0.359 4.709 4.350 -0.000 0.000 0.252 163 T C 1.842 176.600 174.700 0.097 0.000 1.064 163 T CA 0.666 62.846 62.100 0.132 0.000 1.110 163 T CB -0.032 68.898 68.868 0.104 0.000 0.921 163 T HN 0.362 nan 8.240 nan 0.000 0.480 164 G N 2.861 111.720 108.800 0.099 0.000 2.155 164 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 164 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 164 G C 0.172 175.112 174.900 0.068 0.000 0.983 164 G CA 0.333 45.481 45.100 0.079 0.000 0.676 164 G HN 1.055 nan 8.290 nan 0.000 0.528 165 R N -0.231 120.311 120.500 0.070 0.000 2.577 165 R HA 0.757 5.097 4.340 -0.000 0.000 0.269 165 R C 0.455 176.798 176.300 0.070 0.000 1.084 165 R CA -0.023 56.114 56.100 0.062 0.000 1.163 165 R CB 0.820 31.155 30.300 0.059 0.000 1.100 165 R HN 0.826 nan 8.270 nan 0.000 0.547 166 A N 2.785 125.642 122.820 0.063 0.000 2.316 166 A HA 0.436 4.756 4.320 -0.000 0.000 0.284 166 A C -0.214 177.429 177.584 0.098 0.000 1.115 166 A CA -0.945 51.139 52.037 0.077 0.000 0.812 166 A CB 0.541 19.568 19.000 0.045 0.000 1.064 166 A HN 0.640 nan 8.150 nan 0.000 0.489 167 L N 2.188 123.500 121.223 0.150 0.000 2.289 167 L HA 0.382 4.722 4.340 -0.000 0.000 0.285 167 L C 1.137 178.123 176.870 0.194 0.000 1.049 167 L CA -0.683 54.253 54.840 0.160 0.000 0.804 167 L CB 1.552 43.716 42.059 0.175 0.000 1.195 167 L HN 0.948 nan 8.230 nan 0.000 0.428 168 T N -0.538 114.098 114.554 0.137 0.000 2.748 168 T HA 0.212 4.562 4.350 -0.000 0.000 0.304 168 T C 1.339 176.158 174.700 0.199 0.000 1.041 168 T CA -0.030 62.148 62.100 0.132 0.000 1.033 168 T CB 1.296 70.213 68.868 0.082 0.000 0.995 168 T HN 0.663 nan 8.240 nan 0.000 0.536 169 A N 0.976 123.907 122.820 0.185 0.000 1.917 169 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 169 A C 2.659 180.322 177.584 0.130 0.000 1.182 169 A CA 2.388 54.555 52.037 0.218 0.000 0.633 169 A CB -1.868 17.216 19.000 0.141 0.000 0.819 169 A HN 1.185 nan 8.150 nan 0.000 0.448 170 E N 0.036 120.288 120.200 0.088 0.000 2.072 170 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 170 E C 1.756 178.384 176.600 0.046 0.000 0.985 170 E CA 1.462 57.896 56.400 0.056 0.000 0.801 170 E CB -0.771 28.955 29.700 0.043 0.000 0.750 170 E HN 0.852 nan 8.360 nan 0.000 0.452 171 E N -0.047 120.187 120.200 0.057 0.000 2.077 171 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 171 E C 2.458 179.072 176.600 0.023 0.000 0.989 171 E CA 0.967 57.393 56.400 0.043 0.000 0.800 171 E CB -0.185 29.549 29.700 0.056 0.000 0.746 171 E HN 0.538 nan 8.360 nan 0.000 0.452 172 A N 1.419 124.253 122.820 0.024 0.000 1.930 172 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 172 A C 2.135 179.683 177.584 -0.060 0.000 1.175 172 A CA 1.176 53.173 52.037 -0.066 0.000 0.627 172 A CB -0.304 18.562 19.000 -0.222 0.000 0.815 172 A HN 0.118 nan 8.150 nan 0.000 0.443 173 E N 0.495 120.685 120.200 -0.016 0.000 2.110 173 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 173 E C 2.068 178.661 176.600 -0.011 0.000 0.988 173 E CA 0.993 57.387 56.400 -0.010 0.000 0.804 173 E CB -0.233 29.474 29.700 0.012 0.000 0.745 173 E HN 0.613 nan 8.360 nan 0.000 0.458 174 R N -0.286 120.211 120.500 -0.004 0.000 2.237 174 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 174 R C 2.221 178.514 176.300 -0.013 0.000 1.080 174 R CA 1.485 57.582 56.100 -0.005 0.000 0.995 174 R CB -0.150 30.152 30.300 0.003 0.000 0.875 174 R HN 0.226 nan 8.270 nan 0.000 0.462 175 T N -4.169 110.372 114.554 -0.021 0.000 3.060 175 T HA 0.192 4.541 4.350 -0.000 0.000 0.249 175 T C 1.366 176.046 174.700 -0.032 0.000 1.079 175 T CA 0.622 62.706 62.100 -0.027 0.000 1.013 175 T CB 0.880 69.728 68.868 -0.032 0.000 0.975 175 T HN 0.335 nan 8.240 nan 0.000 0.518 176 G N 1.184 109.964 108.800 -0.033 0.000 2.176 176 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.232 176 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.232 176 G C 0.691 175.563 174.900 -0.046 0.000 0.986 176 G CA 0.451 45.532 45.100 -0.033 0.000 0.643 176 G HN 0.509 nan 8.290 nan 0.000 0.522 177 M N 0.220 119.779 119.600 -0.067 0.000 2.175 177 M HA 0.230 4.710 4.480 -0.000 0.000 0.264 177 M C 0.643 176.888 176.300 -0.093 0.000 1.063 177 M CA 1.554 56.801 55.300 -0.088 0.000 1.119 177 M CB 0.133 32.653 32.600 -0.134 0.000 1.377 177 M HN 0.057 nan 8.290 nan 0.000 0.415 178 V N 1.593 121.451 119.914 -0.094 0.000 2.435 178 V HA 0.119 4.238 4.120 -0.000 0.000 0.290 178 V C 0.266 176.350 176.094 -0.017 0.000 1.030 178 V CA -0.460 61.808 62.300 -0.053 0.000 0.881 178 V CB 1.518 33.321 31.823 -0.033 0.000 0.983 178 V HN 0.375 nan 8.190 nan 0.000 0.445 179 N N 2.787 121.486 118.700 -0.002 0.000 2.171 179 N HA 0.046 4.786 4.740 -0.000 0.000 0.184 179 N C 0.754 176.268 175.510 0.007 0.000 1.021 179 N CA 0.987 54.038 53.050 0.002 0.000 0.854 179 N CB 0.158 38.649 38.487 0.006 0.000 0.994 179 N HN 0.572 nan 8.380 nan 0.000 0.426 180 R N -0.004 120.505 120.500 0.014 0.000 2.668 180 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 180 R C -2.003 174.313 176.300 0.027 0.000 1.019 180 R CA -0.485 55.625 56.100 0.017 0.000 0.894 180 R CB 1.537 31.845 30.300 0.013 0.000 1.228 180 R HN -0.186 nan 8.270 nan 0.000 0.460 181 V N 4.392 124.322 119.914 0.028 0.000 2.435 181 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 181 V C -0.017 176.091 176.094 0.024 0.000 1.030 181 V CA -0.571 61.750 62.300 0.035 0.000 0.881 181 V CB 1.474 33.321 31.823 0.040 0.000 0.983 181 V HN 0.579 nan 8.190 nan 0.000 0.445 182 V N 1.777 121.704 119.914 0.022 0.000 3.102 182 V HA 0.989 5.108 4.120 -0.000 0.000 0.312 182 V C 0.222 176.323 176.094 0.012 0.000 1.135 182 V CA -1.122 61.186 62.300 0.014 0.000 1.022 182 V CB 1.750 33.579 31.823 0.011 0.000 1.056 182 V HN 1.104 nan 8.190 nan 0.000 0.436 183 A N 1.572 124.396 122.820 0.008 0.000 2.540 183 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 183 A C 1.293 178.878 177.584 0.002 0.000 1.061 183 A CA 0.581 52.621 52.037 0.005 0.000 0.758 183 A CB -0.022 18.979 19.000 0.003 0.000 0.991 183 A HN 1.188 nan 8.150 nan 0.000 0.502 184 R N 2.006 122.505 120.500 -0.001 0.000 2.103 184 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 184 R C 1.713 178.010 176.300 -0.006 0.000 1.142 184 R CA 3.105 59.201 56.100 -0.005 0.000 0.960 184 R CB -1.232 29.061 30.300 -0.012 0.000 0.858 184 R HN 0.875 nan 8.270 nan 0.000 0.439 185 D N -1.340 119.056 120.400 -0.006 0.000 2.218 185 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 185 D C 1.767 178.064 176.300 -0.006 0.000 0.976 185 D CA 1.584 55.579 54.000 -0.007 0.000 0.853 185 D CB -0.532 40.264 40.800 -0.007 0.000 0.939 185 D HN 0.720 nan 8.370 nan 0.000 0.481 186 E N -0.807 119.391 120.200 -0.003 0.000 2.481 186 E HA 0.477 4.827 4.350 -0.000 0.000 0.198 186 E C 1.796 178.395 176.600 -0.002 0.000 1.027 186 E CA 0.365 56.764 56.400 -0.003 0.000 0.900 186 E CB -0.324 29.376 29.700 -0.001 0.000 0.993 186 E HN 0.406 nan 8.360 nan 0.000 0.482 187 L N 1.399 122.621 121.223 -0.000 0.000 1.971 187 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 187 L C 1.675 178.545 176.870 0.001 0.000 1.072 187 L CA 2.635 57.476 54.840 0.003 0.000 0.758 187 L CB -0.319 41.744 42.059 0.005 0.000 0.889 187 L HN 0.295 nan 8.230 nan 0.000 0.433 188 D N -0.500 119.899 120.400 -0.002 0.000 2.097 188 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 188 D C 2.138 178.432 176.300 -0.011 0.000 0.989 188 D CA 1.601 55.598 54.000 -0.006 0.000 0.827 188 D CB -0.177 40.618 40.800 -0.009 0.000 0.966 188 D HN 0.510 nan 8.370 nan 0.000 0.456 189 A N 0.912 123.726 122.820 -0.010 0.000 1.877 189 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 189 A C 2.121 179.699 177.584 -0.009 0.000 1.186 189 A CA 1.448 53.478 52.037 -0.011 0.000 0.620 189 A CB -0.630 18.364 19.000 -0.009 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 Q N -0.993 118.803 119.800 -0.006 0.000 2.167 190 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 190 Q C 2.136 178.133 176.000 -0.004 0.000 0.970 190 Q CA 1.770 57.570 55.803 -0.004 0.000 0.855 190 Q CB -0.389 28.349 28.738 -0.000 0.000 0.911 190 Q HN 0.689 nan 8.270 nan 0.000 0.438 191 T N 0.653 115.204 114.554 -0.005 0.000 2.777 191 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 191 T C 1.776 176.467 174.700 -0.015 0.000 1.040 191 T CA 1.208 63.305 62.100 -0.006 0.000 1.141 191 T CB -0.114 68.752 68.868 -0.005 0.000 0.868 191 T HN 0.231 nan 8.240 nan 0.000 0.444 192 R N 0.850 121.339 120.500 -0.019 0.000 2.075 192 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 192 R C 2.481 178.769 176.300 -0.021 0.000 1.126 192 R CA 1.582 57.667 56.100 -0.026 0.000 0.963 192 R CB -0.121 30.162 30.300 -0.029 0.000 0.858 192 R HN 0.513 nan 8.270 nan 0.000 0.435 193 E N 0.144 120.335 120.200 -0.015 0.000 2.085 193 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 193 E C 1.858 178.452 176.600 -0.010 0.000 0.994 193 E CA 1.359 57.752 56.400 -0.012 0.000 0.801 193 E CB -0.126 29.569 29.700 -0.009 0.000 0.743 193 E HN 0.269 nan 8.360 nan 0.000 0.453 194 L N 0.765 121.983 121.223 -0.008 0.000 2.046 194 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 194 L C 2.251 179.116 176.870 -0.008 0.000 1.077 194 L CA 2.192 57.028 54.840 -0.006 0.000 0.747 194 L CB -0.794 41.264 42.059 -0.002 0.000 0.896 194 L HN 0.223 nan 8.230 nan 0.000 0.432 195 A N -0.865 121.947 122.820 -0.014 0.000 1.898 195 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 195 A C 2.154 179.727 177.584 -0.018 0.000 1.181 195 A CA 1.647 53.672 52.037 -0.019 0.000 0.620 195 A CB -0.578 18.403 19.000 -0.032 0.000 0.819 195 A HN 0.594 nan 8.150 nan 0.000 0.442 196 E N -0.779 119.410 120.200 -0.019 0.000 2.051 196 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 196 E C 2.246 178.840 176.600 -0.010 0.000 0.991 196 E CA 1.478 57.868 56.400 -0.016 0.000 0.799 196 E CB -0.182 29.508 29.700 -0.017 0.000 0.748 196 E HN 0.732 nan 8.360 nan 0.000 0.449 197 Q N 1.447 121.242 119.800 -0.008 0.000 2.061 197 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 197 Q C 1.894 177.892 176.000 -0.003 0.000 0.984 197 Q CA 1.684 57.484 55.803 -0.005 0.000 0.846 197 Q CB -0.385 28.350 28.738 -0.004 0.000 0.902 197 Q HN 0.347 nan 8.270 nan 0.000 0.421 198 I N 0.408 120.976 120.570 -0.003 0.000 2.315 198 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 198 I C 2.155 178.272 176.117 0.000 0.000 1.117 198 I CA 0.862 62.161 61.300 -0.001 0.000 1.404 198 I CB -0.495 37.504 38.000 -0.000 0.000 1.071 198 I HN 0.346 nan 8.210 nan 0.000 0.419 199 A N 0.610 123.428 122.820 -0.003 0.000 2.172 199 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 199 A C 2.300 179.885 177.584 0.002 0.000 1.154 199 A CA 1.855 53.891 52.037 -0.002 0.000 0.701 199 A CB -0.996 17.999 19.000 -0.009 0.000 0.789 199 A HN 0.542 nan 8.150 nan 0.000 0.465 200 T N -3.118 111.437 114.554 0.002 0.000 3.085 200 T HA 0.181 4.531 4.350 -0.000 0.000 0.263 200 T C 0.876 175.582 174.700 0.009 0.000 1.127 200 T CA 0.077 62.179 62.100 0.005 0.000 1.103 200 T CB -0.372 68.498 68.868 0.002 0.000 0.921 200 T HN 0.186 nan 8.240 nan 0.000 0.510 201 M N 2.105 121.711 119.600 0.010 0.000 2.241 201 M HA 0.363 4.843 4.480 -0.000 0.000 0.335 201 M C -2.533 173.782 176.300 0.025 0.000 1.122 201 M CA -2.867 52.442 55.300 0.015 0.000 1.164 201 M CB 0.047 32.653 32.600 0.010 0.000 1.459 201 M HN -0.114 nan 8.290 nan 0.000 0.461 202 P HA 0.066 nan 4.420 nan 0.000 0.263 202 P C -1.921 175.420 177.300 0.067 0.000 1.195 202 P CA -0.675 62.458 63.100 0.056 0.000 0.762 202 P CB -0.156 31.586 31.700 0.069 0.000 0.799 203 P HA -0.193 nan 4.420 nan 0.000 0.216 203 P C 1.257 178.628 177.300 0.120 0.000 1.150 203 P CA 1.200 64.352 63.100 0.086 0.000 0.837 203 P CB -0.232 31.524 31.700 0.093 0.000 0.786 204 F N 0.589 120.547 119.950 0.012 0.000 2.259 204 F HA 0.058 4.584 4.527 -0.000 0.000 0.298 204 F C 2.226 178.033 175.800 0.011 0.000 1.088 204 F CA 0.933 58.940 58.000 0.012 0.000 1.358 204 F CB -0.801 38.205 39.000 0.010 0.000 1.040 204 F HN -0.136 nan 8.300 nan 0.000 0.505 205 A N 0.676 123.497 122.820 0.001 0.000 1.883 205 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 205 A C 2.286 179.799 177.584 -0.118 0.000 1.186 205 A CA 1.924 53.915 52.037 -0.076 0.000 0.624 205 A CB -1.186 17.816 19.000 0.003 0.000 0.822 205 A HN 0.452 nan 8.150 nan 0.000 0.444 206 L N -1.142 120.041 121.223 -0.066 0.000 2.083 206 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 206 L C 2.803 179.619 176.870 -0.089 0.000 1.083 206 L CA 1.673 56.480 54.840 -0.055 0.000 0.752 206 L CB -0.501 41.550 42.059 -0.014 0.000 0.899 206 L HN 0.492 nan 8.230 nan 0.000 0.433 207 R N -0.135 120.286 120.500 -0.133 0.000 2.073 207 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 207 R C 2.304 178.466 176.300 -0.230 0.000 1.134 207 R CA 1.317 57.326 56.100 -0.152 0.000 0.952 207 R CB 0.020 30.236 30.300 -0.139 0.000 0.850 207 R HN 0.327 nan 8.270 nan 0.000 0.433 208 Q N -0.087 119.479 119.800 -0.391 0.000 2.245 208 Q HA 0.015 4.354 4.340 -0.000 0.000 0.201 208 Q C 1.995 177.886 176.000 -0.181 0.000 0.955 208 Q CA 1.243 56.843 55.803 -0.338 0.000 0.870 208 Q CB -0.119 28.320 28.738 -0.497 0.000 0.945 208 Q HN 0.424 nan 8.270 nan 0.000 0.461 209 A N 1.739 124.472 122.820 -0.146 0.000 1.883 209 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 209 A C 2.173 179.714 177.584 -0.071 0.000 1.186 209 A CA 1.977 53.961 52.037 -0.088 0.000 0.624 209 A CB -0.473 18.488 19.000 -0.065 0.000 0.822 209 A HN 0.327 nan 8.150 nan 0.000 0.444 210 K N -0.534 119.826 120.400 -0.068 0.000 2.057 210 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 210 K C 2.276 178.842 176.600 -0.057 0.000 1.049 210 K CA 1.803 58.061 56.287 -0.048 0.000 0.931 210 K CB -0.173 32.311 32.500 -0.026 0.000 0.714 210 K HN 0.322 nan 8.250 nan 0.000 0.440 211 R N 0.705 121.163 120.500 -0.070 0.000 2.081 211 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 211 R C 1.985 178.248 176.300 -0.061 0.000 1.131 211 R CA 1.790 57.851 56.100 -0.065 0.000 0.960 211 R CB -0.783 29.468 30.300 -0.082 0.000 0.856 211 R HN 0.305 nan 8.270 nan 0.000 0.436 212 A N -0.036 122.744 122.820 -0.066 0.000 1.883 212 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 212 A C 2.340 179.895 177.584 -0.049 0.000 1.186 212 A CA 2.016 54.021 52.037 -0.052 0.000 0.624 212 A CB -0.840 18.129 19.000 -0.051 0.000 0.822 212 A HN 0.210 nan 8.150 nan 0.000 0.444 213 V N 0.637 120.517 119.914 -0.056 0.000 2.307 213 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 213 V C 2.263 178.304 176.094 -0.089 0.000 1.045 213 V CA 2.107 64.369 62.300 -0.063 0.000 1.024 213 V CB -1.040 30.744 31.823 -0.064 0.000 0.651 213 V HN 0.529 nan 8.190 nan 0.000 0.449 214 N N 0.158 118.800 118.700 -0.096 0.000 2.166 214 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 214 N C 1.871 177.327 175.510 -0.090 0.000 1.019 214 N CA 1.357 54.333 53.050 -0.124 0.000 0.856 214 N CB -0.370 38.061 38.487 -0.092 0.000 0.993 214 N HN 0.546 nan 8.380 nan 0.000 0.426 215 Q N 0.384 120.150 119.800 -0.057 0.000 2.172 215 Q HA 0.042 4.381 4.340 -0.000 0.000 0.200 215 Q C 1.608 177.594 176.000 -0.024 0.000 0.964 215 Q CA 1.442 57.223 55.803 -0.035 0.000 0.855 215 Q CB -0.540 28.180 28.738 -0.030 0.000 0.918 215 Q HN 0.215 nan 8.270 nan 0.000 0.444 216 T N 1.039 115.576 114.554 -0.029 0.000 2.684 216 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 216 T C 1.669 176.370 174.700 0.003 0.000 1.036 216 T CA 1.467 63.563 62.100 -0.008 0.000 1.148 216 T CB -0.324 68.538 68.868 -0.010 0.000 0.863 216 T HN 0.244 nan 8.240 nan 0.000 0.436 217 L N 0.914 122.104 121.223 -0.054 0.000 2.042 217 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 217 L C 2.512 179.363 176.870 -0.032 0.000 1.076 217 L CA 1.341 56.117 54.840 -0.107 0.000 0.749 217 L CB -0.571 41.261 42.059 -0.379 0.000 0.893 217 L HN 0.221 nan 8.230 nan 0.000 0.432 218 D N -0.641 119.758 120.400 -0.001 0.000 2.178 218 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 218 D C 2.322 178.670 176.300 0.079 0.000 0.974 218 D CA 0.981 55.025 54.000 0.073 0.000 0.841 218 D CB -0.018 40.814 40.800 0.054 0.000 0.953 218 D HN 0.131 nan 8.370 nan 0.000 0.478 219 V N 1.119 121.067 119.914 0.056 0.000 2.407 219 V HA -0.228 3.891 4.120 -0.000 0.000 0.248 219 V C 2.319 178.476 176.094 0.104 0.000 1.055 219 V CA 1.456 63.794 62.300 0.063 0.000 1.049 219 V CB -0.492 31.356 31.823 0.040 0.000 0.662 219 V HN 0.195 nan 8.190 nan 0.000 0.455 220 Q N -0.175 119.711 119.800 0.143 0.000 2.364 220 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 220 Q C 1.674 177.880 176.000 0.344 0.000 0.977 220 Q CA 0.990 56.935 55.803 0.236 0.000 0.885 220 Q CB 0.026 28.966 28.738 0.336 0.000 0.941 220 Q HN 0.783 nan 8.270 nan 0.000 0.464 221 G N -0.639 108.337 108.800 0.293 0.000 2.159 221 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.170 221 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.170 221 G C 0.218 175.290 174.900 0.286 0.000 1.007 221 G CA -0.021 45.257 45.100 0.296 0.000 0.672 221 G HN 0.348 nan 8.290 nan 0.000 0.507 222 F N 0.762 120.626 119.950 -0.145 0.000 2.043 222 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 222 F C 2.309 177.955 175.800 -0.257 0.000 1.121 222 F CA 2.576 60.200 58.000 -0.627 0.000 1.199 222 F CB -0.502 37.941 39.000 -0.928 0.000 0.968 222 F HN 0.266 nan 8.300 nan 0.000 0.478 223 Y N 0.550 120.717 120.300 -0.222 0.000 2.128 223 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 223 Y C 2.388 178.160 175.900 -0.214 0.000 1.154 223 Y CA 2.093 60.045 58.100 -0.247 0.000 1.149 223 Y CB -0.894 37.515 38.460 -0.085 0.000 0.976 223 Y HN 0.121 nan 8.280 nan 0.000 0.505 224 A N 0.218 123.060 122.820 0.036 0.000 1.933 224 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 224 A C 2.356 179.884 177.584 -0.093 0.000 1.175 224 A CA 1.775 53.806 52.037 -0.009 0.000 0.628 224 A CB -1.420 17.632 19.000 0.086 0.000 0.814 224 A HN 0.617 nan 8.150 nan 0.000 0.444 225 A N -0.138 122.649 122.820 -0.055 0.000 1.897 225 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 225 A C 2.011 179.507 177.584 -0.147 0.000 1.181 225 A CA 1.365 53.401 52.037 -0.003 0.000 0.620 225 A CB -0.427 18.739 19.000 0.276 0.000 0.821 225 A HN 0.389 nan 8.150 nan 0.000 0.443 226 I N 0.144 120.469 120.570 -0.409 0.000 2.208 226 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 226 I C 2.573 178.514 176.117 -0.293 0.000 1.097 226 I CA 1.359 62.362 61.300 -0.494 0.000 1.363 226 I CB -1.242 36.204 38.000 -0.923 0.000 1.051 226 I HN 0.402 nan 8.210 nan 0.000 0.413 227 Q N -0.144 119.436 119.800 -0.367 0.000 2.084 227 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 227 Q C 2.423 178.395 176.000 -0.047 0.000 0.978 227 Q CA 1.657 57.319 55.803 -0.237 0.000 0.844 227 Q CB -0.632 27.911 28.738 -0.325 0.000 0.898 227 Q HN 0.380 nan 8.270 nan 0.000 0.426 228 S N -0.019 115.643 115.700 -0.064 0.000 2.356 228 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 228 S C 2.006 176.603 174.600 -0.005 0.000 1.032 228 S CA 1.123 59.310 58.200 -0.022 0.000 1.005 228 S CB 0.003 63.183 63.200 -0.034 0.000 0.867 228 S HN 0.195 nan 8.310 nan 0.000 0.449 229 V N 1.408 121.312 119.914 -0.017 0.000 2.667 229 V HA -0.038 4.082 4.120 -0.000 0.000 0.252 229 V C 1.898 178.045 176.094 0.089 0.000 1.065 229 V CA 1.488 63.782 62.300 -0.010 0.000 1.083 229 V CB -0.905 30.877 31.823 -0.069 0.000 0.692 229 V HN 0.572 nan 8.190 nan 0.000 0.468 230 F N 1.884 121.821 119.950 -0.023 0.000 2.120 230 F HA -0.235 4.292 4.527 -0.001 0.000 0.300 230 F C 2.184 178.022 175.800 0.064 0.000 1.095 230 F CA 2.067 60.075 58.000 0.013 0.000 1.249 230 F CB -0.282 38.693 39.000 -0.041 0.000 0.995 230 F HN 0.249 nan 8.300 nan 0.000 0.480 231 D N 0.312 120.738 120.400 0.042 0.000 2.144 231 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 231 D C 2.491 178.755 176.300 -0.061 0.000 0.978 231 D CA 1.597 55.579 54.000 -0.030 0.000 0.833 231 D CB -0.340 40.482 40.800 0.037 0.000 0.961 231 D HN 0.366 nan 8.370 nan 0.000 0.470 232 I N 0.554 121.103 120.570 -0.035 0.000 2.226 232 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 232 I C 2.456 178.537 176.117 -0.060 0.000 1.100 232 I CA 1.080 62.352 61.300 -0.046 0.000 1.374 232 I CB -0.316 37.654 38.000 -0.050 0.000 1.057 232 I HN 0.049 nan 8.210 nan 0.000 0.413 233 H N 0.881 119.858 119.070 -0.154 0.000 2.353 233 H HA -0.212 4.344 4.556 -0.000 0.000 0.298 233 H C 2.229 177.402 175.328 -0.260 0.000 1.103 233 H CA 1.717 57.649 56.048 -0.192 0.000 1.293 233 H CB 0.188 29.851 29.762 -0.166 0.000 1.372 233 H HN 0.217 nan 8.280 nan 0.000 0.501 234 Q N -0.352 119.372 119.800 -0.128 0.000 2.224 234 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 234 Q C 2.485 178.439 176.000 -0.076 0.000 0.970 234 Q CA 1.602 57.352 55.803 -0.087 0.000 0.865 234 Q CB -0.538 28.110 28.738 -0.150 0.000 0.922 234 Q HN 0.763 nan 8.270 nan 0.000 0.445 235 T N -2.562 111.934 114.554 -0.097 0.000 2.915 235 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 235 T C 1.917 176.554 174.700 -0.105 0.000 1.071 235 T CA 1.240 63.295 62.100 -0.074 0.000 1.132 235 T CB -0.450 68.381 68.868 -0.062 0.000 0.878 235 T HN 0.290 nan 8.240 nan 0.000 0.479 236 G N 0.793 109.470 108.800 -0.205 0.000 2.418 236 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 236 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 236 G C 1.579 176.341 174.900 -0.230 0.000 1.158 236 G CA 0.642 45.580 45.100 -0.270 0.000 0.771 236 G HN 0.557 nan 8.290 nan 0.000 0.545 237 H N 0.695 119.682 119.070 -0.138 0.000 2.389 237 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 237 H C 2.880 178.172 175.328 -0.060 0.000 1.081 237 H CA 1.107 57.100 56.048 -0.092 0.000 1.345 237 H CB -0.780 28.936 29.762 -0.076 0.000 1.393 237 H HN 0.352 nan 8.280 nan 0.000 0.520 238 G N 0.867 109.701 108.800 0.057 0.000 2.446 238 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.217 238 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.217 238 G C 1.826 176.734 174.900 0.014 0.000 1.168 238 G CA 1.098 46.213 45.100 0.026 0.000 0.771 238 G HN 0.393 nan 8.290 nan 0.000 0.551 239 N N 0.997 119.694 118.700 -0.006 0.000 2.142 239 N HA 0.016 4.755 4.740 -0.000 0.000 0.186 239 N C 2.405 177.924 175.510 0.014 0.000 1.023 239 N CA 1.735 54.781 53.050 -0.005 0.000 0.852 239 N CB -0.404 38.067 38.487 -0.026 0.000 0.998 239 N HN 0.244 nan 8.380 nan 0.000 0.424 240 A N 0.643 123.477 122.820 0.023 0.000 1.877 240 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 240 A C 2.328 179.958 177.584 0.077 0.000 1.186 240 A CA 1.221 53.294 52.037 0.059 0.000 0.620 240 A CB -0.977 18.074 19.000 0.085 0.000 0.822 240 A HN 0.377 nan 8.150 nan 0.000 0.443 241 L N 0.430 121.689 121.223 0.059 0.000 2.042 241 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 241 L C 3.039 179.938 176.870 0.048 0.000 1.076 241 L CA 1.820 56.689 54.840 0.049 0.000 0.749 241 L CB -0.520 41.549 42.059 0.017 0.000 0.893 241 L HN 0.638 nan 8.230 nan 0.000 0.432 242 S N -1.349 114.372 115.700 0.034 0.000 2.423 242 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 242 S C 1.672 176.290 174.600 0.030 0.000 1.014 242 S CA 1.111 59.327 58.200 0.026 0.000 0.965 242 S CB -0.224 62.985 63.200 0.015 0.000 0.785 242 S HN 0.204 nan 8.310 nan 0.000 0.495 243 V N 1.470 121.407 119.914 0.038 0.000 2.922 243 V HA 0.156 4.276 4.120 -0.000 0.000 0.242 243 V C 2.385 178.509 176.094 0.050 0.000 1.094 243 V CA 1.161 63.482 62.300 0.035 0.000 1.106 243 V CB 0.210 32.050 31.823 0.028 0.000 0.799 243 V HN 0.734 nan 8.190 nan 0.000 0.474 244 S N -0.687 115.060 115.700 0.079 0.000 2.559 244 S HA 0.363 4.833 4.470 -0.000 0.000 0.226 244 S C 1.605 176.290 174.600 0.142 0.000 1.000 244 S CA 0.639 58.901 58.200 0.102 0.000 0.948 244 S CB 0.970 64.248 63.200 0.130 0.000 0.870 244 S HN 1.053 nan 8.310 nan 0.000 0.497 245 G N 0.875 109.756 108.800 0.134 0.000 2.168 245 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 245 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 245 G C -0.203 174.859 174.900 0.270 0.000 0.977 245 G CA 0.515 45.706 45.100 0.152 0.000 0.659 245 G HN 0.626 nan 8.290 nan 0.000 0.533 246 W N -0.781 120.526 121.300 0.012 0.000 2.962 246 W HA 0.496 5.155 4.660 -0.001 0.000 0.341 246 W C -2.277 174.268 176.519 0.043 0.000 1.155 246 W CA -1.920 55.436 57.345 0.019 0.000 1.165 246 W CB 1.636 31.108 29.460 0.020 0.000 1.435 246 W HN -0.040 nan 8.180 nan 0.000 0.546 247 P HA -0.120 nan 4.420 nan 0.000 0.226 247 P C 0.215 177.579 177.300 0.107 0.000 1.153 247 P CA 1.347 64.301 63.100 -0.243 0.000 0.777 247 P CB 0.158 31.560 31.700 -0.497 0.000 0.794 248 V N -5.036 114.981 119.914 0.172 0.000 3.074 248 V HA 0.401 4.521 4.120 -0.000 0.000 0.314 248 V C -0.256 175.997 176.094 0.267 0.000 1.117 248 V CA -1.716 60.729 62.300 0.242 0.000 1.014 248 V CB 1.507 33.482 31.823 0.252 0.000 1.057 248 V HN -0.274 nan 8.190 nan 0.000 0.438 249 L N 2.724 124.041 121.223 0.155 0.000 2.456 249 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 249 L C 0.126 177.065 176.870 0.116 0.000 1.189 249 L CA -0.147 54.764 54.840 0.118 0.000 0.846 249 L CB 1.300 43.396 42.059 0.062 0.000 1.111 249 L HN 0.814 nan 8.230 nan 0.000 0.475 250 V N -1.336 118.627 119.914 0.081 0.000 2.864 250 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 250 V C 0.229 176.330 176.094 0.011 0.000 1.073 250 V CA -0.550 61.767 62.300 0.028 0.000 0.956 250 V CB 1.310 33.115 31.823 -0.030 0.000 1.023 250 V HN 0.859 nan 8.190 nan 0.000 0.435 251 D N 0.000 120.399 120.400 -0.002 0.000 6.856 251 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 251 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 251 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683