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_D DATA FIRST_RESID 0 DATA SEQUENCE MVYIDYGVAD SIATITLNRP EAANAQNPEL LDELDAAWTR AAEDNEVKVI DATA SEQUENCE ILRANGKHFS AGHDLXXXXX XPEKISLEFI IQHEARRYLD YTLRWRNVPK DATA SEQUENCE PSIAAVQGRC ISGGLLLCWP CDLILASDDA LFSDPVALMG IGGVEYHGHT DATA SEQUENCE WELGPRKAKE ILFTGRALTA EEAERTGMVN RVVARDELDA QTRELAEQIA DATA SEQUENCE TMPPFALRQA KRAVNQTLDV QGFYAAIQSV FDIHQTGHGN ALSVSGWPVL 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 0.000 176.260 176.300 -0.067 0.000 1.140 0 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 0 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1 V N -0.462 119.374 119.914 -0.129 0.000 2.379 1 V HA -0.120 4.000 4.120 0.000 0.000 0.245 1 V C 1.746 177.579 176.094 -0.436 0.000 1.044 1 V CA 2.610 64.702 62.300 -0.347 0.000 1.036 1 V CB -0.543 30.944 31.823 -0.559 0.000 0.664 1 V HN 0.903 nan 8.190 nan 0.000 0.453 2 Y N -1.836 118.471 120.300 0.010 0.000 2.444 2 Y HA 0.432 4.982 4.550 0.000 0.000 0.252 2 Y C 0.588 176.484 175.900 -0.006 0.000 1.091 2 Y CA -0.624 57.480 58.100 0.006 0.000 1.276 2 Y CB 0.765 39.237 38.460 0.019 0.000 1.170 2 Y HN 0.015 nan 8.280 nan 0.000 0.517 3 I N 1.068 121.707 120.570 0.115 0.000 2.466 3 I HA 0.254 4.424 4.170 0.000 0.000 0.289 3 I C -1.047 175.093 176.117 0.038 0.000 1.026 3 I CA -1.047 60.290 61.300 0.062 0.000 1.078 3 I CB 1.549 39.581 38.000 0.053 0.000 1.249 3 I HN -0.078 nan 8.210 nan 0.000 0.429 4 D N 5.244 125.657 120.400 0.022 0.000 2.177 4 D HA 0.346 4.986 4.640 0.000 0.000 0.247 4 D C -0.911 175.423 176.300 0.058 0.000 1.063 4 D CA 0.145 54.160 54.000 0.026 0.000 0.867 4 D CB 1.909 42.705 40.800 -0.007 0.000 1.168 4 D HN 0.387 nan 8.370 nan 0.000 0.445 5 Y N 0.426 120.684 120.300 -0.070 0.000 2.391 5 Y HA 0.558 5.108 4.550 0.000 0.000 0.341 5 Y C -0.379 175.478 175.900 -0.071 0.000 0.965 5 Y CA -0.541 57.506 58.100 -0.087 0.000 1.067 5 Y CB 1.877 40.286 38.460 -0.085 0.000 1.199 5 Y HN 0.416 nan 8.280 nan 0.000 0.450 6 G N 3.562 112.016 108.800 -0.577 0.000 2.706 6 G HA2 0.584 4.544 3.960 0.000 0.000 0.297 6 G HA3 0.584 4.544 3.960 0.000 0.000 0.297 6 G C -2.353 172.216 174.900 -0.552 0.000 1.403 6 G CA -0.796 44.045 45.100 -0.432 0.000 0.954 6 G HN 0.588 nan 8.290 nan 0.000 0.500 7 V N 0.200 119.907 119.914 -0.345 0.000 2.604 7 V HA 0.900 5.021 4.120 0.000 0.000 0.305 7 V C 0.104 176.114 176.094 -0.140 0.000 1.043 7 V CA -0.330 61.820 62.300 -0.249 0.000 0.888 7 V CB 1.389 33.112 31.823 -0.166 0.000 0.995 7 V HN 1.575 nan 8.190 nan 0.000 0.429 8 A N 2.644 125.394 122.820 -0.117 0.000 2.512 8 A HA 0.645 4.965 4.320 0.000 0.000 0.294 8 A C 0.087 177.633 177.584 -0.063 0.000 1.054 8 A CA 0.237 52.227 52.037 -0.077 0.000 0.756 8 A CB 1.081 20.036 19.000 -0.075 0.000 1.293 8 A HN 1.900 nan 8.150 nan 0.000 0.395 9 D N 0.979 121.353 120.400 -0.045 0.000 2.699 9 D HA 0.160 4.800 4.640 0.000 0.000 0.239 9 D C 0.822 177.101 176.300 -0.035 0.000 1.136 9 D CA 1.825 55.804 54.000 -0.034 0.000 0.668 9 D CB -2.320 38.461 40.800 -0.033 0.000 1.060 9 D HN 2.268 nan 8.370 nan 0.000 0.429 10 S N -2.898 112.780 115.700 -0.035 0.000 3.228 10 S HA -0.196 4.274 4.470 0.000 0.000 0.282 10 S C 0.416 174.990 174.600 -0.042 0.000 1.286 10 S CA 1.031 59.214 58.200 -0.029 0.000 1.066 10 S CB -1.532 61.659 63.200 -0.015 0.000 1.277 10 S HN 1.399 nan 8.310 nan 0.000 0.661 11 I N 1.281 121.810 120.570 -0.067 0.000 2.389 11 I HA 0.612 4.782 4.170 0.000 0.000 0.288 11 I C 0.215 176.243 176.117 -0.148 0.000 0.999 11 I CA -0.485 60.761 61.300 -0.090 0.000 1.129 11 I CB 1.726 39.677 38.000 -0.082 0.000 1.288 11 I HN 0.249 nan 8.210 nan 0.000 0.444 12 A N 4.546 127.260 122.820 -0.176 0.000 2.269 12 A HA 0.611 4.931 4.320 0.000 0.000 0.302 12 A C -0.059 177.334 177.584 -0.320 0.000 1.266 12 A CA -0.245 51.606 52.037 -0.310 0.000 0.894 12 A CB 0.168 19.021 19.000 -0.245 0.000 1.147 12 A HN 0.643 nan 8.150 nan 0.000 0.537 13 T N 3.994 118.328 114.554 -0.366 0.000 2.743 13 T HA 0.455 4.805 4.350 0.000 0.000 0.292 13 T C -0.085 174.444 174.700 -0.286 0.000 0.972 13 T CA 0.180 62.117 62.100 -0.271 0.000 0.967 13 T CB 0.062 68.812 68.868 -0.197 0.000 0.926 13 T HN 0.458 nan 8.240 nan 0.000 0.459 14 I N 3.510 123.935 120.570 -0.242 0.000 2.312 14 I HA 0.284 4.454 4.170 0.000 0.000 0.290 14 I C 0.325 176.362 176.117 -0.134 0.000 1.008 14 I CA -0.464 60.726 61.300 -0.184 0.000 1.226 14 I CB 1.229 39.034 38.000 -0.324 0.000 1.371 14 I HN 0.461 nan 8.210 nan 0.000 0.468 15 T N 7.245 121.748 114.554 -0.085 0.000 2.786 15 T HA 0.458 4.808 4.350 0.000 0.000 0.283 15 T C 0.033 174.700 174.700 -0.056 0.000 0.992 15 T CA -0.553 61.508 62.100 -0.064 0.000 0.954 15 T CB 1.029 69.867 68.868 -0.050 0.000 0.934 15 T HN 0.292 nan 8.240 nan 0.000 0.440 16 L N 3.976 125.148 121.223 -0.086 0.000 2.433 16 L HA 0.297 4.637 4.340 0.000 0.000 0.275 16 L C 0.803 177.648 176.870 -0.041 0.000 1.128 16 L CA -0.253 54.534 54.840 -0.088 0.000 0.875 16 L CB -0.002 41.934 42.059 -0.205 0.000 1.171 16 L HN 0.569 nan 8.230 nan 0.000 0.463 17 N N 3.417 122.124 118.700 0.012 0.000 2.644 17 N HA 0.137 4.877 4.740 0.000 0.000 0.313 17 N C -0.157 175.396 175.510 0.072 0.000 1.863 17 N CA -0.177 52.888 53.050 0.026 0.000 0.918 17 N CB 0.313 38.809 38.487 0.015 0.000 1.320 17 N HN 0.454 nan 8.380 nan 0.000 0.490 18 R N 0.940 121.485 120.500 0.075 0.000 2.881 18 R HA 0.290 4.630 4.340 0.000 0.000 0.331 18 R C -1.752 174.585 176.300 0.061 0.000 1.207 18 R CA -1.418 54.751 56.100 0.115 0.000 1.265 18 R CB 0.599 31.000 30.300 0.168 0.000 1.351 18 R HN 0.198 nan 8.270 nan 0.000 0.613 19 P HA -0.208 nan 4.420 nan 0.000 0.219 19 P C 0.822 178.147 177.300 0.042 0.000 1.146 19 P CA 1.174 64.292 63.100 0.030 0.000 0.808 19 P CB 0.228 31.936 31.700 0.014 0.000 0.779 20 E N 0.774 121.002 120.200 0.046 0.000 2.333 20 E HA -0.104 4.246 4.350 0.000 0.000 0.198 20 E C 1.193 177.824 176.600 0.051 0.000 1.007 20 E CA 1.318 57.746 56.400 0.047 0.000 0.845 20 E CB -0.722 29.006 29.700 0.047 0.000 0.766 20 E HN 0.221 nan 8.360 nan 0.000 0.507 21 A N 0.410 123.263 122.820 0.054 0.000 2.594 21 A HA 0.652 4.972 4.320 0.000 0.000 0.287 21 A C 0.998 178.602 177.584 0.033 0.000 1.227 21 A CA 0.232 52.294 52.037 0.042 0.000 0.952 21 A CB 0.147 19.171 19.000 0.040 0.000 1.161 21 A HN 0.515 nan 8.150 nan 0.000 0.524 22 A N 0.574 123.424 122.820 0.050 0.000 2.783 22 A HA -0.221 4.099 4.320 0.000 0.000 0.292 22 A C 0.689 178.285 177.584 0.020 0.000 1.495 22 A CA 0.813 52.889 52.037 0.066 0.000 0.787 22 A CB -2.485 16.548 19.000 0.055 0.000 1.017 22 A HN 1.270 nan 8.150 nan 0.000 0.516 23 N N -3.633 115.068 118.700 0.002 0.000 2.708 23 N HA -0.229 4.511 4.740 0.000 0.000 0.249 23 N C 0.298 175.778 175.510 -0.050 0.000 1.097 23 N CA 1.505 54.530 53.050 -0.042 0.000 0.710 23 N CB -1.858 36.562 38.487 -0.112 0.000 1.032 23 N HN 2.020 nan 8.380 nan 0.000 0.551 24 A N 0.342 123.147 122.820 -0.025 0.000 2.498 24 A HA 0.184 4.504 4.320 0.000 0.000 0.239 24 A C 0.620 178.191 177.584 -0.022 0.000 1.068 24 A CA 0.248 52.277 52.037 -0.014 0.000 0.766 24 A CB 0.315 19.314 19.000 -0.001 0.000 1.003 24 A HN 0.292 nan 8.150 nan 0.000 0.497 25 Q N 1.796 121.619 119.800 0.038 0.000 2.398 25 Q HA 0.278 4.618 4.340 0.000 0.000 0.251 25 Q C -0.435 175.602 176.000 0.063 0.000 0.999 25 Q CA -0.744 55.098 55.803 0.065 0.000 0.874 25 Q CB 0.964 29.834 28.738 0.219 0.000 1.215 25 Q HN 0.849 nan 8.270 nan 0.000 0.470 26 N N 1.853 120.515 118.700 -0.063 0.000 2.447 26 N HA 0.316 5.056 4.740 0.000 0.000 0.271 26 N C -2.273 173.225 175.510 -0.020 0.000 1.226 26 N CA -2.161 50.861 53.050 -0.048 0.000 0.980 26 N CB 0.097 38.517 38.487 -0.111 0.000 1.206 26 N HN 0.011 nan 8.380 nan 0.000 0.558 27 P HA -0.080 nan 4.420 nan 0.000 0.215 27 P C 1.340 178.680 177.300 0.066 0.000 1.153 27 P CA 2.723 65.839 63.100 0.026 0.000 0.853 27 P CB -0.175 31.532 31.700 0.013 0.000 0.788 28 E N 0.255 120.485 120.200 0.049 0.000 2.085 28 E HA -0.213 4.137 4.350 0.000 0.000 0.194 28 E C 1.956 178.633 176.600 0.129 0.000 0.994 28 E CA 1.634 58.108 56.400 0.124 0.000 0.801 28 E CB -1.660 28.186 29.700 0.244 0.000 0.743 28 E HN 0.283 nan 8.360 nan 0.000 0.453 29 L N -0.571 120.599 121.223 -0.088 0.000 2.046 29 L HA -0.076 4.265 4.340 0.000 0.000 0.208 29 L C 2.762 179.701 176.870 0.115 0.000 1.077 29 L CA 1.375 56.186 54.840 -0.048 0.000 0.747 29 L CB -0.118 41.763 42.059 -0.296 0.000 0.896 29 L HN 0.396 nan 8.230 nan 0.000 0.432 30 L N -0.322 121.001 121.223 0.167 0.000 2.083 30 L HA -0.221 4.119 4.340 0.000 0.000 0.209 30 L C 2.207 179.304 176.870 0.378 0.000 1.083 30 L CA 1.180 56.226 54.840 0.344 0.000 0.752 30 L CB -0.709 41.588 42.059 0.397 0.000 0.899 30 L HN 0.329 nan 8.230 nan 0.000 0.433 31 D N -0.099 120.482 120.400 0.301 0.000 2.117 31 D HA -0.167 4.474 4.640 0.000 0.000 0.198 31 D C 2.109 178.482 176.300 0.122 0.000 0.982 31 D CA 1.044 55.181 54.000 0.229 0.000 0.828 31 D CB -0.035 40.882 40.800 0.196 0.000 0.967 31 D HN 0.366 nan 8.370 nan 0.000 0.464 32 E N 0.008 120.288 120.200 0.133 0.000 2.077 32 E HA -0.145 4.205 4.350 0.000 0.000 0.193 32 E C 2.037 178.670 176.600 0.055 0.000 0.989 32 E CA 0.252 56.706 56.400 0.090 0.000 0.800 32 E CB -0.062 29.716 29.700 0.130 0.000 0.746 32 E HN 0.089 nan 8.360 nan 0.000 0.452 33 L N 1.752 123.024 121.223 0.082 0.000 2.042 33 L HA -0.213 4.128 4.340 0.000 0.000 0.210 33 L C 1.882 178.784 176.870 0.054 0.000 1.076 33 L CA 2.086 56.942 54.840 0.027 0.000 0.749 33 L CB -0.515 41.555 42.059 0.018 0.000 0.893 33 L HN 0.020 nan 8.230 nan 0.000 0.432 34 D N -0.866 119.605 120.400 0.118 0.000 2.117 34 D HA -0.164 4.476 4.640 0.000 0.000 0.197 34 D C 2.137 178.483 176.300 0.076 0.000 0.987 34 D CA 1.362 55.445 54.000 0.137 0.000 0.829 34 D CB -0.026 40.522 40.800 -0.421 0.000 0.961 34 D HN 0.430 nan 8.370 nan 0.000 0.460 35 A N 0.406 123.225 122.820 -0.003 0.000 1.940 35 A HA -0.007 4.313 4.320 0.000 0.000 0.219 35 A C 2.351 179.877 177.584 -0.098 0.000 1.176 35 A CA 2.213 54.227 52.037 -0.039 0.000 0.631 35 A CB -1.027 17.945 19.000 -0.047 0.000 0.814 35 A HN 0.331 nan 8.150 nan 0.000 0.446 36 A N -1.478 121.274 122.820 -0.112 0.000 1.873 36 A HA -0.127 4.194 4.320 0.000 0.000 0.215 36 A C 1.966 179.463 177.584 -0.144 0.000 1.186 36 A CA 1.340 53.240 52.037 -0.228 0.000 0.616 36 A CB -0.891 18.029 19.000 -0.133 0.000 0.823 36 A HN 0.721 nan 8.150 nan 0.000 0.442 37 W N 0.314 121.507 121.300 -0.178 0.000 2.335 37 W HA -0.130 4.530 4.660 0.000 0.000 0.311 37 W C 2.719 179.219 176.519 -0.032 0.000 1.213 37 W CA 2.092 59.357 57.345 -0.133 0.000 1.274 37 W CB -0.707 28.595 29.460 -0.264 0.000 1.148 37 W HN 0.246 nan 8.180 nan 0.000 0.498 38 T N -0.069 114.611 114.554 0.209 0.000 2.708 38 T HA -0.234 4.116 4.350 0.000 0.000 0.266 38 T C 2.172 176.894 174.700 0.037 0.000 1.037 38 T CA 2.565 64.737 62.100 0.119 0.000 1.146 38 T CB -0.639 68.268 68.868 0.066 0.000 0.865 38 T HN 0.276 nan 8.240 nan 0.000 0.435 39 R N 1.147 121.603 120.500 -0.074 0.000 2.091 39 R HA 0.202 4.543 4.340 0.000 0.000 0.238 39 R C 2.620 178.913 176.300 -0.012 0.000 1.136 39 R CA 1.975 57.985 56.100 -0.149 0.000 0.959 39 R CB -1.528 28.482 30.300 -0.483 0.000 0.856 39 R HN 0.529 nan 8.270 nan 0.000 0.437 40 A N 0.703 123.562 122.820 0.065 0.000 1.898 40 A HA 0.258 4.578 4.320 0.000 0.000 0.216 40 A C 2.840 180.493 177.584 0.114 0.000 1.181 40 A CA 1.905 54.039 52.037 0.163 0.000 0.620 40 A CB -0.871 18.200 19.000 0.118 0.000 0.819 40 A HN 0.985 nan 8.150 nan 0.000 0.442 41 A N -0.165 122.734 122.820 0.132 0.000 1.908 41 A HA -0.204 4.116 4.320 0.000 0.000 0.218 41 A C 1.892 179.533 177.584 0.095 0.000 1.181 41 A CA 1.755 53.874 52.037 0.137 0.000 0.627 41 A CB -0.495 18.607 19.000 0.170 0.000 0.818 41 A HN 0.635 nan 8.150 nan 0.000 0.445 42 E N -0.561 119.684 120.200 0.074 0.000 2.435 42 E HA -0.041 4.310 4.350 0.000 0.000 0.195 42 E C -0.269 176.361 176.600 0.050 0.000 1.029 42 E CA 0.015 56.448 56.400 0.054 0.000 0.865 42 E CB 0.119 29.840 29.700 0.036 0.000 0.833 42 E HN 0.469 nan 8.360 nan 0.000 0.510 43 D N 0.747 121.184 120.400 0.061 0.000 2.316 43 D HA 0.032 4.673 4.640 0.000 0.000 0.245 43 D C 0.479 176.811 176.300 0.052 0.000 1.171 43 D CA -0.112 53.923 54.000 0.059 0.000 0.856 43 D CB 0.558 41.410 40.800 0.086 0.000 1.090 43 D HN -0.088 nan 8.370 nan 0.000 0.476 44 N N 2.967 121.692 118.700 0.041 0.000 2.494 44 N HA -0.120 4.620 4.740 0.000 0.000 0.182 44 N C 1.337 176.866 175.510 0.032 0.000 1.076 44 N CA 0.663 53.736 53.050 0.038 0.000 0.908 44 N CB 0.162 38.668 38.487 0.031 0.000 0.967 44 N HN 0.716 nan 8.380 nan 0.000 0.449 45 E N 0.812 121.029 120.200 0.028 0.000 2.358 45 E HA 0.047 4.397 4.350 0.000 0.000 0.195 45 E C 0.838 177.447 176.600 0.014 0.000 1.010 45 E CA 0.260 56.671 56.400 0.019 0.000 0.856 45 E CB -0.219 29.489 29.700 0.014 0.000 0.795 45 E HN 0.062 nan 8.360 nan 0.000 0.504 46 V N 1.771 121.699 119.914 0.023 0.000 2.432 46 V HA 0.197 4.317 4.120 0.000 0.000 0.271 46 V C 0.830 176.936 176.094 0.021 0.000 1.046 46 V CA 0.048 62.356 62.300 0.013 0.000 0.945 46 V CB 1.343 33.181 31.823 0.025 0.000 0.992 46 V HN 0.397 nan 8.190 nan 0.000 0.471 47 K N 3.313 123.719 120.400 0.009 0.000 2.335 47 K HA 0.316 4.636 4.320 0.000 0.000 0.195 47 K C -0.206 176.401 176.600 0.013 0.000 1.058 47 K CA 0.432 56.729 56.287 0.017 0.000 0.988 47 K CB 0.957 33.465 32.500 0.013 0.000 0.880 47 K HN 0.483 nan 8.250 nan 0.000 0.513 48 V N 1.692 121.602 119.914 -0.007 0.000 2.971 48 V HA 0.394 4.515 4.120 0.000 0.000 0.309 48 V C -1.030 175.032 176.094 -0.052 0.000 1.130 48 V CA -0.908 61.383 62.300 -0.015 0.000 0.964 48 V CB 2.406 34.219 31.823 -0.017 0.000 1.029 48 V HN 0.039 nan 8.190 nan 0.000 0.427 49 I N 4.170 124.701 120.570 -0.065 0.000 2.406 49 I HA 0.526 4.696 4.170 0.000 0.000 0.290 49 I C -0.782 175.247 176.117 -0.146 0.000 0.999 49 I CA -0.369 60.836 61.300 -0.159 0.000 1.124 49 I CB 1.836 39.680 38.000 -0.259 0.000 1.289 49 I HN 0.403 nan 8.210 nan 0.000 0.441 50 I N 6.719 127.186 120.570 -0.171 0.000 2.378 50 I HA 0.330 4.500 4.170 0.000 0.000 0.291 50 I C -0.823 175.198 176.117 -0.159 0.000 0.992 50 I CA -0.746 60.482 61.300 -0.119 0.000 1.154 50 I CB 1.863 39.810 38.000 -0.088 0.000 1.315 50 I HN 0.331 nan 8.210 nan 0.000 0.448 51 L N 8.734 129.909 121.223 -0.080 0.000 2.287 51 L HA 0.635 4.975 4.340 0.000 0.000 0.287 51 L C -0.229 176.709 176.870 0.114 0.000 1.022 51 L CA 0.115 54.937 54.840 -0.030 0.000 0.814 51 L CB 0.583 42.679 42.059 0.061 0.000 1.217 51 L HN 0.726 nan 8.230 nan 0.000 0.420 52 R N 4.210 124.760 120.500 0.084 0.000 2.810 52 R HA 1.027 5.367 4.340 0.000 0.000 0.266 52 R C -1.729 174.609 176.300 0.063 0.000 1.061 52 R CA -0.906 55.279 56.100 0.142 0.000 0.943 52 R CB 1.374 31.708 30.300 0.056 0.000 1.237 52 R HN 0.632 nan 8.270 nan 0.000 0.459 53 A N 1.032 123.897 122.820 0.075 0.000 2.455 53 A HA 0.521 4.841 4.320 0.000 0.000 0.300 53 A C -1.484 176.101 177.584 0.002 0.000 1.040 53 A CA -1.021 51.003 52.037 -0.022 0.000 0.697 53 A CB 1.632 20.575 19.000 -0.095 0.000 1.265 53 A HN 0.668 nan 8.150 nan 0.000 0.407 54 N N 0.574 119.262 118.700 -0.021 0.000 2.483 54 N HA 0.647 5.387 4.740 0.000 0.000 0.269 54 N C 0.758 176.258 175.510 -0.016 0.000 1.209 54 N CA 1.242 54.283 53.050 -0.015 0.000 0.969 54 N CB 1.251 39.729 38.487 -0.014 0.000 1.173 54 N HN 1.698 nan 8.380 nan 0.000 0.475 55 G N -0.711 108.074 108.800 -0.024 0.000 2.632 55 G HA2 -0.167 3.793 3.960 0.000 0.000 0.224 55 G HA3 -0.167 3.793 3.960 0.000 0.000 0.224 55 G C 0.606 175.456 174.900 -0.083 0.000 1.341 55 G CA 0.496 45.572 45.100 -0.041 0.000 0.880 55 G HN 0.739 nan 8.290 nan 0.000 0.566 56 K N -0.851 119.446 120.400 -0.172 0.000 2.314 56 K HA 0.317 4.637 4.320 0.000 0.000 0.198 56 K C 1.011 177.316 176.600 -0.492 0.000 1.045 56 K CA 1.892 57.964 56.287 -0.359 0.000 0.988 56 K CB -0.075 32.123 32.500 -0.504 0.000 0.783 56 K HN 0.941 nan 8.250 nan 0.000 0.484 57 H N -1.688 117.386 119.070 0.007 0.000 2.589 57 H HA 0.325 4.881 4.556 0.000 0.000 0.351 57 H C 0.205 175.560 175.328 0.046 0.000 1.074 57 H CA -1.494 54.564 56.048 0.017 0.000 1.203 57 H CB 1.527 31.287 29.762 -0.003 0.000 1.558 57 H HN 0.106 nan 8.280 nan 0.000 0.522 58 F N 2.427 122.401 119.950 0.041 0.000 2.046 58 F HA -0.131 4.396 4.527 0.001 0.000 0.297 58 F C 0.585 176.392 175.800 0.011 0.000 1.123 58 F CA 1.482 59.481 58.000 -0.001 0.000 1.199 58 F CB 0.484 39.458 39.000 -0.044 0.000 0.972 58 F HN 0.424 nan 8.300 nan 0.000 0.474 59 S N -1.833 113.909 115.700 0.069 0.000 2.582 59 S HA 0.534 5.005 4.470 0.000 0.000 0.287 59 S C 0.042 174.631 174.600 -0.018 0.000 1.146 59 S CA -0.400 57.768 58.200 -0.054 0.000 0.941 59 S CB 0.866 63.972 63.200 -0.157 0.000 1.115 59 S HN 0.499 nan 8.310 nan 0.000 0.458 60 A N 2.875 125.667 122.820 -0.047 0.000 2.239 60 A HA 0.582 4.902 4.320 0.000 0.000 0.209 60 A C 1.509 179.048 177.584 -0.075 0.000 1.171 60 A CA 1.255 53.249 52.037 -0.071 0.000 0.768 60 A CB -1.286 17.673 19.000 -0.068 0.000 0.790 60 A HN 2.309 nan 8.150 nan 0.000 0.478 61 G N -1.468 107.282 108.800 -0.084 0.000 2.500 61 G HA2 -0.133 3.827 3.960 0.000 0.000 0.209 61 G HA3 -0.133 3.827 3.960 0.000 0.000 0.209 61 G C -0.497 174.360 174.900 -0.072 0.000 1.283 61 G CA -0.293 44.709 45.100 -0.164 0.000 0.960 61 G HN 0.706 nan 8.290 nan 0.000 0.528 62 H N 0.563 119.611 119.070 -0.037 0.000 2.764 62 H HA 0.389 4.945 4.556 0.000 0.000 0.341 62 H C -0.288 175.054 175.328 0.022 0.000 1.072 62 H CA 0.012 56.059 56.048 -0.002 0.000 1.444 62 H CB 1.114 30.854 29.762 -0.037 0.000 1.458 62 H HN 0.425 nan 8.280 nan 0.000 0.572 63 D N 3.524 124.024 120.400 0.166 0.000 2.374 63 D HA 0.139 4.779 4.640 0.000 0.000 0.240 63 D C 0.160 176.517 176.300 0.095 0.000 1.229 63 D CA -0.157 53.897 54.000 0.089 0.000 0.895 63 D CB -0.313 40.512 40.800 0.042 0.000 1.046 63 D HN 0.430 nan 8.370 nan 0.000 0.498 72 E N 1.655 121.778 120.200 -0.128 0.000 2.002 72 E HA 0.130 4.480 4.350 0.000 0.000 0.205 72 E C 1.078 177.616 176.600 -0.103 0.000 1.020 72 E CA 2.172 58.515 56.400 -0.094 0.000 0.856 72 E CB -0.887 28.773 29.700 -0.067 0.000 0.788 72 E HN 1.022 nan 8.360 nan 0.000 0.477 73 K N -0.251 120.086 120.400 -0.105 0.000 2.248 73 K HA 0.724 5.045 4.320 0.000 0.000 0.281 73 K C -0.029 176.480 176.600 -0.151 0.000 1.054 73 K CA 0.157 56.386 56.287 -0.097 0.000 0.903 73 K CB -0.136 32.325 32.500 -0.064 0.000 1.077 73 K HN 1.306 nan 8.250 nan 0.000 0.474 74 I N 2.107 122.589 120.570 -0.146 0.000 2.325 74 I HA 0.587 4.757 4.170 0.000 0.000 0.291 74 I C 0.828 176.901 176.117 -0.073 0.000 1.019 74 I CA -0.371 60.815 61.300 -0.192 0.000 1.302 74 I CB 0.120 38.030 38.000 -0.151 0.000 1.401 74 I HN 0.927 nan 8.210 nan 0.000 0.485 75 S N 4.453 120.134 115.700 -0.031 0.000 2.632 75 S HA 0.468 4.938 4.470 0.000 0.000 0.271 75 S C 1.043 175.707 174.600 0.107 0.000 1.260 75 S CA -0.105 58.125 58.200 0.050 0.000 1.010 75 S CB 1.447 64.690 63.200 0.073 0.000 0.965 75 S HN 1.316 nan 8.310 nan 0.000 0.534 76 L N 1.448 122.721 121.223 0.083 0.000 2.042 76 L HA -0.046 4.295 4.340 0.000 0.000 0.210 76 L C 2.576 179.515 176.870 0.114 0.000 1.076 76 L CA 2.296 57.190 54.840 0.091 0.000 0.749 76 L CB -1.254 40.846 42.059 0.069 0.000 0.893 76 L HN 1.052 nan 8.230 nan 0.000 0.432 77 E N -1.204 119.065 120.200 0.115 0.000 2.070 77 E HA -0.337 4.014 4.350 0.000 0.000 0.197 77 E C 2.235 178.930 176.600 0.158 0.000 1.004 77 E CA 1.794 58.264 56.400 0.116 0.000 0.805 77 E CB -0.459 29.302 29.700 0.101 0.000 0.744 77 E HN 0.512 nan 8.360 nan 0.000 0.451 78 F N 1.011 120.992 119.950 0.053 0.000 2.095 78 F HA -0.201 4.326 4.527 0.000 0.000 0.298 78 F C 1.992 177.884 175.800 0.153 0.000 1.104 78 F CA 1.754 59.816 58.000 0.103 0.000 1.232 78 F CB -0.148 38.889 39.000 0.062 0.000 0.987 78 F HN 0.024 nan 8.300 nan 0.000 0.475 79 I N 0.083 120.798 120.570 0.242 0.000 2.179 79 I HA -0.320 3.851 4.170 0.000 0.000 0.242 79 I C 2.382 178.529 176.117 0.049 0.000 1.088 79 I CA 1.463 62.809 61.300 0.076 0.000 1.357 79 I CB -0.503 37.485 38.000 -0.019 0.000 1.051 79 I HN 0.144 nan 8.210 nan 0.000 0.409 80 I N 0.231 120.853 120.570 0.086 0.000 2.163 80 I HA -0.361 3.809 4.170 0.000 0.000 0.243 80 I C 2.641 178.808 176.117 0.083 0.000 1.085 80 I CA 1.601 62.985 61.300 0.140 0.000 1.347 80 I CB -0.397 37.688 38.000 0.142 0.000 1.044 80 I HN 0.311 nan 8.210 nan 0.000 0.408 81 Q N -0.304 119.475 119.800 -0.035 0.000 2.061 81 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 81 Q C 2.192 177.997 176.000 -0.325 0.000 0.984 81 Q CA 2.055 57.746 55.803 -0.186 0.000 0.846 81 Q CB -0.254 28.318 28.738 -0.276 0.000 0.902 81 Q HN 0.604 nan 8.270 nan 0.000 0.421 82 H N 0.065 118.932 119.070 -0.338 0.000 2.326 82 H HA -0.046 4.510 4.556 0.000 0.000 0.301 82 H C 1.860 176.941 175.328 -0.412 0.000 1.081 82 H CA 1.343 57.145 56.048 -0.410 0.000 1.334 82 H CB 0.156 29.627 29.762 -0.485 0.000 1.385 82 H HN 0.270 nan 8.280 nan 0.000 0.504 83 E N 0.200 120.327 120.200 -0.122 0.000 2.107 83 E HA -0.098 4.253 4.350 0.000 0.000 0.191 83 E C 2.425 179.019 176.600 -0.009 0.000 0.982 83 E CA 0.621 56.977 56.400 -0.073 0.000 0.809 83 E CB -0.070 29.809 29.700 0.299 0.000 0.756 83 E HN 0.476 nan 8.360 nan 0.000 0.459 84 A N 1.923 124.758 122.820 0.025 0.000 1.908 84 A HA -0.239 4.081 4.320 0.000 0.000 0.218 84 A C 2.135 179.512 177.584 -0.345 0.000 1.181 84 A CA 1.632 53.511 52.037 -0.263 0.000 0.627 84 A CB -0.468 18.416 19.000 -0.193 0.000 0.818 84 A HN 0.087 nan 8.150 nan 0.000 0.445 85 R N -0.786 119.492 120.500 -0.370 0.000 2.055 85 R HA -0.031 4.309 4.340 0.000 0.000 0.228 85 R C 2.324 178.144 176.300 -0.800 0.000 1.143 85 R CA 1.395 57.205 56.100 -0.484 0.000 0.945 85 R CB -0.224 29.801 30.300 -0.459 0.000 0.841 85 R HN 0.462 nan 8.270 nan 0.000 0.429 86 R N -1.293 118.675 120.500 -0.886 0.000 2.173 86 R HA -0.008 4.333 4.340 0.000 0.000 0.208 86 R C 1.448 177.416 176.300 -0.553 0.000 1.035 86 R CA 0.724 56.137 56.100 -1.145 0.000 1.004 86 R CB 0.219 29.964 30.300 -0.924 0.000 0.917 86 R HN 0.323 nan 8.270 nan 0.000 0.462 87 Y N -1.009 119.113 120.300 -0.296 0.000 2.498 87 Y HA 0.111 4.661 4.550 0.000 0.000 0.259 87 Y C 1.567 177.395 175.900 -0.121 0.000 1.086 87 Y CA -0.340 57.684 58.100 -0.127 0.000 1.287 87 Y CB 0.005 38.464 38.460 -0.002 0.000 1.146 87 Y HN -0.049 nan 8.280 nan 0.000 0.523 88 L N -0.294 120.878 121.223 -0.085 0.000 2.488 88 L HA 0.177 4.517 4.340 0.000 0.000 0.186 88 L C 1.604 178.347 176.870 -0.212 0.000 1.124 88 L CA 1.443 56.187 54.840 -0.159 0.000 0.838 88 L CB -0.565 41.191 42.059 -0.505 0.000 1.107 88 L HN -0.168 nan 8.230 nan 0.000 0.494 89 D N -0.890 119.350 120.400 -0.267 0.000 2.117 89 D HA -0.201 4.439 4.640 0.000 0.000 0.197 89 D C 2.139 178.318 176.300 -0.202 0.000 0.987 89 D CA 1.430 55.313 54.000 -0.195 0.000 0.829 89 D CB -0.250 40.454 40.800 -0.160 0.000 0.961 89 D HN 0.262 nan 8.370 nan 0.000 0.460 90 Y N 1.504 121.493 120.300 -0.517 0.000 2.128 90 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 90 Y C 2.741 177.697 175.900 -1.574 0.000 1.154 90 Y CA 0.983 58.519 58.100 -0.940 0.000 1.149 90 Y CB -1.189 36.741 38.460 -0.882 0.000 0.976 90 Y HN -0.001 nan 8.280 nan 0.000 0.505 91 T N 0.562 114.538 114.554 -0.962 0.000 2.746 91 T HA -0.150 4.200 4.350 0.000 0.000 0.267 91 T C 2.274 176.653 174.700 -0.535 0.000 1.039 91 T CA 1.256 62.812 62.100 -0.906 0.000 1.142 91 T CB -0.622 67.815 68.868 -0.719 0.000 0.866 91 T HN 0.200 nan 8.240 nan 0.000 0.444 92 L N 0.424 121.489 121.223 -0.262 0.000 2.093 92 L HA -0.026 4.314 4.340 0.000 0.000 0.208 92 L C 2.850 179.662 176.870 -0.097 0.000 1.085 92 L CA 1.153 55.983 54.840 -0.016 0.000 0.755 92 L CB -0.412 41.696 42.059 0.082 0.000 0.904 92 L HN 0.157 nan 8.230 nan 0.000 0.435 93 R N -0.415 119.945 120.500 -0.233 0.000 2.081 93 R HA -0.199 4.141 4.340 0.000 0.000 0.235 93 R C 2.202 178.428 176.300 -0.123 0.000 1.131 93 R CA 1.671 57.673 56.100 -0.163 0.000 0.960 93 R CB -0.207 29.988 30.300 -0.174 0.000 0.856 93 R HN 0.284 nan 8.270 nan 0.000 0.436 94 W N 1.069 122.112 121.300 -0.428 0.000 2.358 94 W HA -0.097 4.563 4.660 0.000 0.000 0.303 94 W C 2.235 178.422 176.519 -0.554 0.000 1.208 94 W CA 0.459 57.257 57.345 -0.912 0.000 1.274 94 W CB -1.098 27.441 29.460 -1.535 0.000 1.138 94 W HN 0.189 nan 8.180 nan 0.000 0.515 95 R N 0.896 121.339 120.500 -0.096 0.000 2.103 95 R HA -0.179 4.161 4.340 0.000 0.000 0.242 95 R C 1.180 177.496 176.300 0.026 0.000 1.142 95 R CA 1.567 57.671 56.100 0.007 0.000 0.960 95 R CB -0.702 29.657 30.300 0.097 0.000 0.858 95 R HN 0.169 nan 8.270 nan 0.000 0.439 96 N N 0.205 118.920 118.700 0.025 0.000 2.336 96 N HA 0.014 4.754 4.740 0.000 0.000 0.189 96 N C -0.225 175.325 175.510 0.068 0.000 1.113 96 N CA 0.037 53.110 53.050 0.039 0.000 0.858 96 N CB 0.498 39.005 38.487 0.032 0.000 0.970 96 N HN -0.062 nan 8.380 nan 0.000 0.471 97 V N 4.267 124.247 119.914 0.109 0.000 2.557 97 V HA -0.010 4.111 4.120 0.000 0.000 0.301 97 V C -1.544 174.636 176.094 0.144 0.000 1.026 97 V CA -0.349 62.055 62.300 0.174 0.000 1.137 97 V CB 0.778 32.801 31.823 0.334 0.000 0.917 97 V HN 0.128 nan 8.190 nan 0.000 0.484 98 P HA 0.232 nan 4.420 nan 0.000 0.226 98 P C -0.435 176.914 177.300 0.082 0.000 1.758 98 P CA 0.008 63.157 63.100 0.081 0.000 0.896 98 P CB 0.008 31.753 31.700 0.075 0.000 1.784 99 K N 0.398 120.858 120.400 0.101 0.000 2.527 99 K HA 0.487 4.807 4.320 0.000 0.000 0.260 99 K C -3.098 173.558 176.600 0.093 0.000 0.937 99 K CA -2.541 53.797 56.287 0.085 0.000 0.826 99 K CB 1.879 34.434 32.500 0.091 0.000 1.359 99 K HN -0.176 nan 8.250 nan 0.000 0.434 100 P HA 0.004 nan 4.420 nan 0.000 0.268 100 P C -0.969 176.381 177.300 0.083 0.000 1.205 100 P CA -0.054 63.084 63.100 0.064 0.000 0.771 100 P CB 0.688 32.409 31.700 0.034 0.000 0.858 101 S N 2.090 117.861 115.700 0.118 0.000 2.548 101 S HA 0.767 5.237 4.470 0.000 0.000 0.286 101 S C -0.783 173.882 174.600 0.109 0.000 1.098 101 S CA -0.832 57.444 58.200 0.126 0.000 0.930 101 S CB 0.993 64.377 63.200 0.306 0.000 1.070 101 S HN 0.209 nan 8.310 nan 0.000 0.480 102 I N 1.663 122.273 120.570 0.066 0.000 2.478 102 I HA 0.589 4.759 4.170 0.000 0.000 0.287 102 I C -0.040 176.119 176.117 0.069 0.000 1.042 102 I CA -0.956 60.380 61.300 0.061 0.000 1.067 102 I CB 1.902 39.918 38.000 0.026 0.000 1.233 102 I HN 0.905 nan 8.210 nan 0.000 0.431 103 A N 4.897 127.773 122.820 0.093 0.000 2.301 103 A HA 0.833 5.153 4.320 0.000 0.000 0.298 103 A C -0.012 177.589 177.584 0.028 0.000 1.185 103 A CA -0.423 51.670 52.037 0.092 0.000 0.830 103 A CB 0.803 19.858 19.000 0.093 0.000 1.112 103 A HN 0.802 nan 8.150 nan 0.000 0.508 104 A N 2.687 125.536 122.820 0.049 0.000 2.256 104 A HA 0.593 4.913 4.320 0.000 0.000 0.317 104 A C -0.617 176.950 177.584 -0.029 0.000 1.318 104 A CA -0.379 51.672 52.037 0.022 0.000 0.894 104 A CB 0.378 19.410 19.000 0.053 0.000 1.165 104 A HN 0.946 nan 8.150 nan 0.000 0.525 105 V N 5.005 124.832 119.914 -0.145 0.000 2.378 105 V HA 0.478 4.598 4.120 0.000 0.000 0.288 105 V C -0.285 175.731 176.094 -0.129 0.000 1.016 105 V CA -0.594 61.513 62.300 -0.322 0.000 0.840 105 V CB 1.354 32.869 31.823 -0.514 0.000 0.994 105 V HN 0.991 nan 8.190 nan 0.000 0.431 106 Q N 4.248 124.036 119.800 -0.020 0.000 2.348 106 Q HA 0.772 5.113 4.340 0.000 0.000 0.271 106 Q C 0.390 176.380 176.000 -0.016 0.000 1.067 106 Q CA 0.228 56.016 55.803 -0.026 0.000 0.839 106 Q CB 2.045 30.784 28.738 0.002 0.000 1.354 106 Q HN 1.124 nan 8.270 nan 0.000 0.447 107 G N 2.400 111.176 108.800 -0.041 0.000 2.564 107 G HA2 -0.305 3.656 3.960 0.000 0.000 0.273 107 G HA3 -0.305 3.656 3.960 0.000 0.000 0.273 107 G C -0.691 174.232 174.900 0.039 0.000 1.242 107 G CA 0.038 45.170 45.100 0.053 0.000 0.951 107 G HN 0.769 nan 8.290 nan 0.000 0.564 108 R N -0.620 120.026 120.500 0.243 0.000 2.347 108 R HA 0.416 4.757 4.340 0.000 0.000 0.304 108 R C -0.187 176.089 176.300 -0.039 0.000 1.072 108 R CA 0.308 56.392 56.100 -0.027 0.000 0.980 108 R CB 0.746 30.913 30.300 -0.222 0.000 0.986 108 R HN 0.655 nan 8.270 nan 0.000 0.448 109 C N 7.013 126.218 119.300 -0.159 0.000 2.335 109 C HA 0.523 4.983 4.460 0.000 0.000 0.318 109 C C -0.384 174.570 174.990 -0.060 0.000 1.150 109 C CA -0.596 58.389 59.018 -0.056 0.000 1.466 109 C CB -0.854 26.774 27.740 -0.187 0.000 2.024 109 C HN 0.765 nan 8.230 nan 0.000 0.429 110 I N 6.232 126.769 120.570 -0.054 0.000 2.406 110 I HA 0.401 4.571 4.170 0.000 0.000 0.290 110 I C 1.098 177.147 176.117 -0.113 0.000 0.999 110 I CA 0.051 61.309 61.300 -0.072 0.000 1.124 110 I CB 1.829 39.783 38.000 -0.076 0.000 1.289 110 I HN 0.882 nan 8.210 nan 0.000 0.441 111 S N 4.379 120.014 115.700 -0.108 0.000 4.157 111 S HA -0.322 4.149 4.470 0.000 0.000 0.538 111 S C 1.671 176.105 174.600 -0.277 0.000 1.820 111 S CA 1.825 59.940 58.200 -0.142 0.000 4.198 111 S CB -1.510 61.623 63.200 -0.112 0.000 0.638 111 S HN 1.024 nan 8.310 nan 0.000 0.457 112 G N 1.301 109.816 108.800 -0.476 0.000 2.479 112 G HA2 0.113 4.073 3.960 0.000 0.000 0.220 112 G HA3 0.113 4.073 3.960 0.000 0.000 0.220 112 G C 1.331 176.055 174.900 -0.294 0.000 1.115 112 G CA 1.397 46.062 45.100 -0.724 0.000 0.757 112 G HN 1.076 nan 8.290 nan 0.000 0.560 113 G N 1.109 109.798 108.800 -0.185 0.000 2.475 113 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 113 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 113 G C 1.722 176.617 174.900 -0.008 0.000 1.125 113 G CA 0.770 45.866 45.100 -0.006 0.000 0.755 113 G HN 0.465 nan 8.290 nan 0.000 0.565 114 L N -0.456 120.588 121.223 -0.297 0.000 2.191 114 L HA -0.013 4.328 4.340 0.000 0.000 0.212 114 L C 2.537 179.092 176.870 -0.525 0.000 1.103 114 L CA 0.097 54.479 54.840 -0.764 0.000 0.769 114 L CB -0.313 40.852 42.059 -1.489 0.000 0.908 114 L HN 0.118 nan 8.230 nan 0.000 0.438 115 L N -0.666 120.449 121.223 -0.181 0.000 2.362 115 L HA -0.144 4.196 4.340 0.000 0.000 0.219 115 L C 2.159 179.148 176.870 0.200 0.000 1.134 115 L CA 1.490 56.349 54.840 0.031 0.000 0.807 115 L CB -0.511 41.602 42.059 0.091 0.000 0.927 115 L HN 0.207 nan 8.230 nan 0.000 0.447 116 L N -1.720 119.653 121.223 0.249 0.000 2.162 116 L HA -0.103 4.237 4.340 0.000 0.000 0.205 116 L C 2.487 179.605 176.870 0.412 0.000 1.086 116 L CA 0.976 56.045 54.840 0.381 0.000 0.778 116 L CB -0.697 41.548 42.059 0.310 0.000 0.928 116 L HN 0.454 nan 8.230 nan 0.000 0.446 117 C N -3.117 116.376 119.300 0.323 0.000 2.527 117 C HA 0.080 4.540 4.460 0.000 0.000 0.280 117 C C 2.418 177.587 174.990 0.298 0.000 1.353 117 C CA -0.855 58.308 59.018 0.241 0.000 1.749 117 C CB -1.094 26.628 27.740 -0.029 0.000 2.088 117 C HN 0.551 nan 8.230 nan 0.000 0.508 118 W N 2.747 124.131 121.300 0.140 0.000 2.342 118 W HA 0.069 4.729 4.660 0.000 0.000 0.297 118 W C -0.371 176.225 176.519 0.128 0.000 1.213 118 W CA 1.308 58.727 57.345 0.123 0.000 1.251 118 W CB -2.162 27.406 29.460 0.179 0.000 1.136 118 W HN 0.386 nan 8.180 nan 0.000 0.526 119 P HA -0.058 nan 4.420 nan 0.000 0.230 119 P C 0.655 178.075 177.300 0.201 0.000 1.158 119 P CA 0.784 64.002 63.100 0.197 0.000 0.769 119 P CB -0.386 31.369 31.700 0.091 0.000 0.807 120 C N 1.252 120.724 119.300 0.286 0.000 2.656 120 C HA 0.106 4.566 4.460 0.000 0.000 0.391 120 C C 2.157 177.257 174.990 0.183 0.000 1.300 120 C CA -0.248 58.951 59.018 0.300 0.000 2.302 120 C CB 0.035 27.957 27.740 0.303 0.000 2.655 120 C HN 0.287 nan 8.230 nan 0.000 0.656 121 D N 0.363 120.852 120.400 0.149 0.000 2.123 121 D HA 0.031 4.671 4.640 0.000 0.000 0.200 121 D C 0.278 176.614 176.300 0.060 0.000 0.976 121 D CA 1.366 55.413 54.000 0.078 0.000 0.831 121 D CB 0.145 40.983 40.800 0.064 0.000 0.974 121 D HN 0.458 nan 8.370 nan 0.000 0.469 122 L N 0.562 121.828 121.223 0.072 0.000 2.354 122 L HA 0.526 4.867 4.340 0.000 0.000 0.269 122 L C -0.468 176.440 176.870 0.063 0.000 1.005 122 L CA -0.705 54.166 54.840 0.052 0.000 0.819 122 L CB 2.785 44.866 42.059 0.037 0.000 1.311 122 L HN -0.261 nan 8.230 nan 0.000 0.423 123 I N 2.851 123.449 120.570 0.047 0.000 2.466 123 I HA 0.379 4.549 4.170 0.000 0.000 0.289 123 I C -1.176 174.961 176.117 0.034 0.000 1.026 123 I CA -0.549 60.777 61.300 0.043 0.000 1.078 123 I CB 2.346 40.374 38.000 0.046 0.000 1.249 123 I HN 0.274 nan 8.210 nan 0.000 0.429 124 L N 5.895 127.135 121.223 0.029 0.000 2.322 124 L HA 0.785 5.125 4.340 0.000 0.000 0.281 124 L C -0.056 176.836 176.870 0.037 0.000 1.014 124 L CA -0.185 54.673 54.840 0.030 0.000 0.815 124 L CB 1.773 43.844 42.059 0.020 0.000 1.247 124 L HN 0.672 nan 8.230 nan 0.000 0.421 125 A N 1.693 124.550 122.820 0.062 0.000 2.365 125 A HA 0.786 5.106 4.320 0.000 0.000 0.318 125 A C -0.133 177.475 177.584 0.040 0.000 1.091 125 A CA -0.514 51.568 52.037 0.074 0.000 0.763 125 A CB 1.187 20.314 19.000 0.213 0.000 1.248 125 A HN 0.703 nan 8.150 nan 0.000 0.442 126 S N 0.830 116.535 115.700 0.008 0.000 2.589 126 S HA 0.210 4.680 4.470 0.000 0.000 0.265 126 S C 0.424 175.032 174.600 0.013 0.000 1.342 126 S CA 0.309 58.512 58.200 0.004 0.000 1.005 126 S CB 0.539 63.733 63.200 -0.011 0.000 0.909 126 S HN 0.718 nan 8.310 nan 0.000 0.555 127 D N 0.029 120.436 120.400 0.013 0.000 2.310 127 D HA -0.120 4.520 4.640 0.000 0.000 0.212 127 D C 0.955 177.263 176.300 0.013 0.000 0.965 127 D CA 0.919 54.931 54.000 0.020 0.000 0.879 127 D CB -0.403 40.408 40.800 0.018 0.000 0.921 127 D HN 0.722 nan 8.370 nan 0.000 0.510 128 D N 0.543 120.941 120.400 -0.003 0.000 2.340 128 D HA 0.079 4.719 4.640 0.000 0.000 0.220 128 D C 0.521 176.799 176.300 -0.036 0.000 1.039 128 D CA -0.266 53.727 54.000 -0.011 0.000 0.866 128 D CB -0.451 40.341 40.800 -0.014 0.000 0.913 128 D HN 0.224 nan 8.370 nan 0.000 0.523 129 A N 0.579 123.359 122.820 -0.066 0.000 2.462 129 A HA 0.474 4.794 4.320 0.000 0.000 0.243 129 A C -0.175 177.271 177.584 -0.229 0.000 1.076 129 A CA -0.133 51.780 52.037 -0.205 0.000 0.773 129 A CB 0.138 18.967 19.000 -0.285 0.000 1.010 129 A HN 0.352 nan 8.150 nan 0.000 0.493 130 L N 2.230 123.246 121.223 -0.345 0.000 2.404 130 L HA 0.472 4.812 4.340 0.000 0.000 0.272 130 L C -1.377 175.304 176.870 -0.316 0.000 0.980 130 L CA -0.132 54.587 54.840 -0.201 0.000 0.836 130 L CB 1.574 43.590 42.059 -0.072 0.000 1.238 130 L HN 0.679 nan 8.230 nan 0.000 0.408 131 F N 1.596 121.543 119.950 -0.006 0.000 2.427 131 F HA 0.665 5.192 4.527 0.000 0.000 0.346 131 F C 0.533 176.328 175.800 -0.010 0.000 1.120 131 F CA -0.428 57.555 58.000 -0.028 0.000 1.033 131 F CB 2.099 41.085 39.000 -0.025 0.000 1.126 131 F HN 0.434 nan 8.300 nan 0.000 0.462 132 S N 0.835 116.613 115.700 0.129 0.000 2.607 132 S HA 0.632 5.102 4.470 0.000 0.000 0.273 132 S C -1.786 172.855 174.600 0.068 0.000 1.148 132 S CA -0.831 57.426 58.200 0.096 0.000 0.833 132 S CB 2.385 65.619 63.200 0.055 0.000 1.130 132 S HN 0.509 nan 8.310 nan 0.000 0.470 133 D N 1.174 121.636 120.400 0.104 0.000 2.472 133 D HA 0.399 5.039 4.640 0.000 0.000 0.248 133 D C -2.449 173.918 176.300 0.111 0.000 1.271 133 D CA -1.609 52.462 54.000 0.118 0.000 0.888 133 D CB 1.498 42.451 40.800 0.254 0.000 1.337 133 D HN 0.312 nan 8.370 nan 0.000 0.526 134 P HA 0.067 nan 4.420 nan 0.000 0.249 134 P C 1.086 178.420 177.300 0.057 0.000 1.544 134 P CA -0.185 62.952 63.100 0.063 0.000 0.932 134 P CB 0.617 32.341 31.700 0.041 0.000 1.524 135 V N 0.375 120.329 119.914 0.067 0.000 3.141 135 V HA -0.122 3.998 4.120 0.000 0.000 0.265 135 V C 2.298 178.414 176.094 0.036 0.000 1.126 135 V CA 1.662 63.995 62.300 0.055 0.000 1.141 135 V CB -0.977 30.895 31.823 0.081 0.000 0.743 135 V HN 0.157 nan 8.190 nan 0.000 0.492 136 A N -0.201 122.648 122.820 0.049 0.000 1.978 136 A HA -0.202 4.119 4.320 0.000 0.000 0.220 136 A C 2.105 179.701 177.584 0.020 0.000 1.170 136 A CA 1.939 53.998 52.037 0.036 0.000 0.636 136 A CB -0.503 18.541 19.000 0.073 0.000 0.810 136 A HN 0.554 nan 8.150 nan 0.000 0.448 137 L N -1.352 119.887 121.223 0.027 0.000 2.081 137 L HA -0.214 4.126 4.340 0.000 0.000 0.212 137 L C 2.388 179.264 176.870 0.010 0.000 1.080 137 L CA 1.512 56.363 54.840 0.018 0.000 0.754 137 L CB -0.373 41.699 42.059 0.022 0.000 0.893 137 L HN 0.466 nan 8.230 nan 0.000 0.433 138 M N -1.232 118.374 119.600 0.010 0.000 2.494 138 M HA 0.150 4.630 4.480 0.000 0.000 0.232 138 M C 1.214 177.503 176.300 -0.018 0.000 1.137 138 M CA 0.710 56.014 55.300 0.008 0.000 1.012 138 M CB 0.467 33.082 32.600 0.026 0.000 1.567 138 M HN 0.408 nan 8.290 nan 0.000 0.486 139 G N 1.285 110.065 108.800 -0.032 0.000 2.157 139 G HA2 -0.169 3.791 3.960 0.000 0.000 0.239 139 G HA3 -0.169 3.791 3.960 0.000 0.000 0.239 139 G C -0.113 174.720 174.900 -0.111 0.000 0.982 139 G CA -0.455 44.611 45.100 -0.057 0.000 0.650 139 G HN 0.358 nan 8.290 nan 0.000 0.527 140 I N 0.683 121.175 120.570 -0.130 0.000 2.530 140 I HA 0.568 4.738 4.170 0.000 0.000 0.297 140 I C 1.215 177.265 176.117 -0.111 0.000 1.011 140 I CA -0.595 60.566 61.300 -0.232 0.000 1.107 140 I CB 1.291 39.070 38.000 -0.368 0.000 1.285 140 I HN 0.113 nan 8.210 nan 0.000 0.436 141 G N 3.481 112.217 108.800 -0.108 0.000 3.401 141 G HA2 0.473 4.433 3.960 0.000 0.000 0.251 141 G HA3 0.473 4.433 3.960 0.000 0.000 0.251 141 G C 0.660 175.591 174.900 0.052 0.000 0.960 141 G CA 0.299 45.392 45.100 -0.011 0.000 1.900 141 G HN 1.173 nan 8.290 nan 0.000 0.645 142 G N -1.036 107.815 108.800 0.085 0.000 2.730 142 G HA2 0.140 4.100 3.960 0.000 0.000 0.686 142 G HA3 0.140 4.100 3.960 0.000 0.000 0.686 142 G C 0.197 175.306 174.900 0.348 0.000 1.343 142 G CA -0.411 44.778 45.100 0.147 0.000 0.826 142 G HN 1.510 nan 8.290 nan 0.000 0.582 143 V N -1.428 118.728 119.914 0.402 0.000 3.566 143 V HA 0.511 4.631 4.120 0.000 0.000 0.301 143 V C 1.618 177.851 176.094 0.232 0.000 1.105 143 V CA 1.391 63.891 62.300 0.332 0.000 1.142 143 V CB 0.647 32.599 31.823 0.215 0.000 1.107 143 V HN 0.904 nan 8.190 nan 0.000 0.481 144 E N -0.243 119.929 120.200 -0.046 0.000 2.150 144 E HA -0.007 4.343 4.350 0.000 0.000 0.193 144 E C 0.196 176.974 176.600 0.295 0.000 0.985 144 E CA 1.395 57.702 56.400 -0.155 0.000 0.814 144 E CB -0.163 29.564 29.700 0.044 0.000 0.752 144 E HN 0.776 nan 8.360 nan 0.000 0.466 145 Y N 0.483 120.922 120.300 0.231 0.000 2.402 145 Y HA 0.231 4.781 4.550 0.000 0.000 0.332 145 Y C -0.769 175.367 175.900 0.393 0.000 0.960 145 Y CA -1.072 57.182 58.100 0.257 0.000 1.228 145 Y CB 0.421 39.026 38.460 0.242 0.000 1.120 145 Y HN -0.083 nan 8.280 nan 0.000 0.491 146 H N 4.575 123.716 119.070 0.118 0.000 2.855 146 H HA 0.269 4.825 4.556 0.000 0.000 0.238 146 H C 1.164 176.565 175.328 0.122 0.000 1.847 146 H CA 0.394 56.611 56.048 0.281 0.000 1.368 146 H CB 0.169 30.015 29.762 0.140 0.000 1.758 146 H HN 0.957 nan 8.280 nan 0.000 0.546 147 G N 1.232 109.889 108.800 -0.239 0.000 2.650 147 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 147 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 147 G C 0.967 175.405 174.900 -0.769 0.000 1.136 147 G CA 0.139 44.802 45.100 -0.729 0.000 0.789 147 G HN 0.579 nan 8.290 nan 0.000 0.536 148 H N 0.702 119.283 119.070 -0.815 0.000 2.290 148 H HA -0.065 4.491 4.556 0.000 0.000 0.298 148 H C 2.801 177.959 175.328 -0.283 0.000 1.087 148 H CA 1.886 57.666 56.048 -0.447 0.000 1.291 148 H CB -0.781 28.772 29.762 -0.349 0.000 1.369 148 H HN 0.218 nan 8.280 nan 0.000 0.492 149 T N -0.110 114.403 114.554 -0.070 0.000 2.788 149 T HA -0.176 4.174 4.350 0.000 0.000 0.268 149 T C 1.541 176.119 174.700 -0.204 0.000 1.044 149 T CA 1.432 63.479 62.100 -0.088 0.000 1.139 149 T CB -0.412 68.407 68.868 -0.081 0.000 0.867 149 T HN 0.432 nan 8.240 nan 0.000 0.454 150 W N 1.557 122.802 121.300 -0.092 0.000 2.409 150 W HA 0.051 4.712 4.660 0.000 0.000 0.299 150 W C 2.536 178.958 176.519 -0.163 0.000 1.203 150 W CA 0.266 57.557 57.345 -0.090 0.000 1.298 150 W CB -0.097 29.348 29.460 -0.025 0.000 1.127 150 W HN 0.153 nan 8.180 nan 0.000 0.528 151 E N -0.122 120.041 120.200 -0.061 0.000 2.170 151 E HA -0.006 4.344 4.350 0.000 0.000 0.191 151 E C 2.012 178.564 176.600 -0.080 0.000 0.981 151 E CA 0.985 57.297 56.400 -0.147 0.000 0.830 151 E CB -0.323 29.153 29.700 -0.373 0.000 0.775 151 E HN 0.370 nan 8.360 nan 0.000 0.470 152 L N -0.792 120.392 121.223 -0.065 0.000 2.672 152 L HA 0.277 4.618 4.340 0.000 0.000 0.236 152 L C 0.864 177.709 176.870 -0.043 0.000 1.092 152 L CA 0.209 55.027 54.840 -0.036 0.000 0.887 152 L CB 0.444 42.502 42.059 -0.000 0.000 1.168 152 L HN 0.057 nan 8.230 nan 0.000 0.502 153 G N 0.982 109.743 108.800 -0.065 0.000 2.733 153 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 153 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 153 G C -2.302 172.547 174.900 -0.084 0.000 1.373 153 G CA -0.398 44.652 45.100 -0.082 0.000 0.838 153 G HN -0.042 nan 8.290 nan 0.000 0.588 154 P HA -0.086 nan 4.420 nan 0.000 0.216 154 P C 1.772 179.013 177.300 -0.099 0.000 1.153 154 P CA 1.280 64.319 63.100 -0.102 0.000 0.844 154 P CB 0.047 31.679 31.700 -0.113 0.000 0.787 155 R N -0.089 120.362 120.500 -0.081 0.000 2.075 155 R HA -0.089 4.251 4.340 0.000 0.000 0.232 155 R C 2.402 178.652 176.300 -0.082 0.000 1.126 155 R CA 1.233 57.286 56.100 -0.077 0.000 0.963 155 R CB -0.505 29.768 30.300 -0.046 0.000 0.858 155 R HN 0.056 nan 8.270 nan 0.000 0.435 156 K N 1.095 121.461 120.400 -0.056 0.000 2.097 156 K HA -0.013 4.307 4.320 0.000 0.000 0.205 156 K C 1.870 178.446 176.600 -0.039 0.000 1.050 156 K CA 1.411 57.677 56.287 -0.035 0.000 0.938 156 K CB -0.279 32.212 32.500 -0.013 0.000 0.718 156 K HN 0.150 nan 8.250 nan 0.000 0.442 157 A N 0.986 123.780 122.820 -0.044 0.000 1.877 157 A HA -0.201 4.119 4.320 0.000 0.000 0.216 157 A C 1.964 179.460 177.584 -0.147 0.000 1.186 157 A CA 1.916 53.942 52.037 -0.019 0.000 0.620 157 A CB -0.471 18.535 19.000 0.011 0.000 0.822 157 A HN 0.335 nan 8.150 nan 0.000 0.443 158 K N -0.639 119.581 120.400 -0.299 0.000 2.063 158 K HA -0.200 4.120 4.320 0.000 0.000 0.208 158 K C 2.163 178.329 176.600 -0.723 0.000 1.048 158 K CA 1.550 57.390 56.287 -0.746 0.000 0.928 158 K CB -0.183 31.835 32.500 -0.802 0.000 0.713 158 K HN 0.710 nan 8.250 nan 0.000 0.442 159 E N 1.324 121.336 120.200 -0.313 0.000 2.058 159 E HA -0.226 4.125 4.350 0.000 0.000 0.194 159 E C 2.071 178.656 176.600 -0.026 0.000 0.997 159 E CA 1.687 58.024 56.400 -0.104 0.000 0.801 159 E CB -0.140 29.544 29.700 -0.028 0.000 0.746 159 E HN 0.453 nan 8.360 nan 0.000 0.450 160 I N -1.556 119.007 120.570 -0.012 0.000 2.439 160 I HA -0.142 4.028 4.170 0.000 0.000 0.251 160 I C 2.108 178.271 176.117 0.077 0.000 1.139 160 I CA 0.838 62.175 61.300 0.060 0.000 1.438 160 I CB -0.201 37.861 38.000 0.103 0.000 1.085 160 I HN 0.062 nan 8.210 nan 0.000 0.427 161 L N -0.121 121.116 121.223 0.023 0.000 2.109 161 L HA -0.071 4.269 4.340 0.000 0.000 0.207 161 L C 2.481 179.473 176.870 0.202 0.000 1.086 161 L CA 0.977 55.857 54.840 0.066 0.000 0.760 161 L CB -0.583 41.464 42.059 -0.020 0.000 0.910 161 L HN 0.187 nan 8.230 nan 0.000 0.437 162 F N 0.222 120.190 119.950 0.030 0.000 2.186 162 F HA -0.138 4.389 4.527 0.001 0.000 0.299 162 F C 2.809 178.621 175.800 0.020 0.000 1.090 162 F CA 1.554 59.565 58.000 0.018 0.000 1.307 162 F CB -1.427 37.581 39.000 0.013 0.000 1.019 162 F HN 0.216 nan 8.300 nan 0.000 0.489 163 T N -4.184 110.501 114.554 0.218 0.000 3.015 163 T HA 0.361 4.711 4.350 0.000 0.000 0.250 163 T C 1.813 176.571 174.700 0.096 0.000 1.057 163 T CA 0.652 62.832 62.100 0.132 0.000 1.066 163 T CB 0.021 68.954 68.868 0.108 0.000 0.959 163 T HN 0.373 nan 8.240 nan 0.000 0.488 164 G N 2.787 111.647 108.800 0.099 0.000 2.155 164 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 164 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 164 G C 0.167 175.107 174.900 0.067 0.000 0.983 164 G CA 0.381 45.528 45.100 0.078 0.000 0.676 164 G HN 1.061 nan 8.290 nan 0.000 0.528 165 R N -0.225 120.318 120.500 0.071 0.000 2.577 165 R HA 0.759 5.099 4.340 0.000 0.000 0.269 165 R C 0.412 176.754 176.300 0.070 0.000 1.084 165 R CA 0.021 56.158 56.100 0.062 0.000 1.163 165 R CB 0.875 31.211 30.300 0.060 0.000 1.100 165 R HN 0.835 nan 8.270 nan 0.000 0.547 166 A N 3.017 125.875 122.820 0.063 0.000 2.304 166 A HA 0.452 4.773 4.320 0.000 0.000 0.301 166 A C -0.360 177.282 177.584 0.097 0.000 1.132 166 A CA -0.973 51.110 52.037 0.077 0.000 0.819 166 A CB 0.654 19.683 19.000 0.048 0.000 1.094 166 A HN 0.651 nan 8.150 nan 0.000 0.492 167 L N 1.973 123.284 121.223 0.146 0.000 2.307 167 L HA 0.391 4.731 4.340 0.000 0.000 0.282 167 L C 1.137 178.127 176.870 0.199 0.000 1.051 167 L CA -0.615 54.321 54.840 0.159 0.000 0.804 167 L CB 1.741 43.904 42.059 0.172 0.000 1.197 167 L HN 0.963 nan 8.230 nan 0.000 0.431 168 T N -0.590 114.051 114.554 0.144 0.000 2.788 168 T HA 0.273 4.624 4.350 0.000 0.000 0.287 168 T C 1.275 176.101 174.700 0.209 0.000 1.007 168 T CA -0.085 62.099 62.100 0.139 0.000 1.005 168 T CB 1.348 70.267 68.868 0.084 0.000 1.012 168 T HN 0.648 nan 8.240 nan 0.000 0.530 169 A N 0.822 123.757 122.820 0.192 0.000 1.892 169 A HA 0.003 4.323 4.320 0.000 0.000 0.218 169 A C 2.662 180.326 177.584 0.133 0.000 1.188 169 A CA 2.370 54.542 52.037 0.226 0.000 0.631 169 A CB -1.885 17.200 19.000 0.142 0.000 0.822 169 A HN 1.176 nan 8.150 nan 0.000 0.447 170 E N 0.065 120.318 120.200 0.088 0.000 2.110 170 E HA -0.221 4.129 4.350 0.000 0.000 0.193 170 E C 1.764 178.393 176.600 0.047 0.000 0.988 170 E CA 1.501 57.934 56.400 0.056 0.000 0.804 170 E CB -0.776 28.950 29.700 0.043 0.000 0.745 170 E HN 0.859 nan 8.360 nan 0.000 0.458 171 E N -0.160 120.075 120.200 0.059 0.000 2.072 171 E HA -0.009 4.341 4.350 0.000 0.000 0.191 171 E C 2.505 179.120 176.600 0.024 0.000 0.985 171 E CA 0.820 57.246 56.400 0.044 0.000 0.801 171 E CB -0.172 29.562 29.700 0.057 0.000 0.750 171 E HN 0.538 nan 8.360 nan 0.000 0.452 172 A N 1.653 124.487 122.820 0.023 0.000 1.898 172 A HA -0.215 4.105 4.320 0.000 0.000 0.216 172 A C 2.144 179.696 177.584 -0.054 0.000 1.181 172 A CA 1.240 53.237 52.037 -0.067 0.000 0.620 172 A CB -0.341 18.524 19.000 -0.225 0.000 0.819 172 A HN 0.122 nan 8.150 nan 0.000 0.442 173 E N 0.502 120.695 120.200 -0.012 0.000 2.118 173 E HA -0.199 4.151 4.350 0.000 0.000 0.195 173 E C 2.105 178.701 176.600 -0.007 0.000 0.992 173 E CA 1.108 57.504 56.400 -0.006 0.000 0.804 173 E CB -0.249 29.460 29.700 0.015 0.000 0.741 173 E HN 0.625 nan 8.360 nan 0.000 0.458 174 R N -0.313 120.186 120.500 -0.001 0.000 2.189 174 R HA -0.062 4.279 4.340 0.000 0.000 0.223 174 R C 2.359 178.653 176.300 -0.010 0.000 1.092 174 R CA 1.547 57.645 56.100 -0.002 0.000 0.989 174 R CB -0.277 30.026 30.300 0.004 0.000 0.876 174 R HN 0.242 nan 8.270 nan 0.000 0.457 175 T N -3.506 111.037 114.554 -0.018 0.000 3.081 175 T HA 0.139 4.490 4.350 0.000 0.000 0.255 175 T C 1.387 176.071 174.700 -0.028 0.000 1.113 175 T CA 0.738 62.824 62.100 -0.024 0.000 1.082 175 T CB 0.641 69.491 68.868 -0.029 0.000 0.939 175 T HN 0.373 nan 8.240 nan 0.000 0.506 176 G N 1.150 109.933 108.800 -0.028 0.000 2.175 176 G HA2 -0.326 3.635 3.960 0.000 0.000 0.244 176 G HA3 -0.326 3.635 3.960 0.000 0.000 0.244 176 G C 0.654 175.531 174.900 -0.039 0.000 0.982 176 G CA 0.493 45.577 45.100 -0.027 0.000 0.641 176 G HN 0.547 nan 8.290 nan 0.000 0.527 177 M N 0.056 119.620 119.600 -0.060 0.000 2.229 177 M HA 0.245 4.726 4.480 0.000 0.000 0.264 177 M C 0.584 176.838 176.300 -0.077 0.000 1.063 177 M CA 1.516 56.771 55.300 -0.076 0.000 1.114 177 M CB 0.154 32.684 32.600 -0.116 0.000 1.387 177 M HN 0.061 nan 8.290 nan 0.000 0.420 178 V N 1.577 121.442 119.914 -0.083 0.000 2.459 178 V HA 0.134 4.254 4.120 0.000 0.000 0.295 178 V C 0.231 176.318 176.094 -0.011 0.000 1.029 178 V CA -0.470 61.803 62.300 -0.045 0.000 0.874 178 V CB 1.568 33.370 31.823 -0.034 0.000 0.985 178 V HN 0.360 nan 8.190 nan 0.000 0.438 179 N N 2.716 121.418 118.700 0.004 0.000 2.300 179 N HA 0.074 4.814 4.740 0.000 0.000 0.179 179 N C 0.648 176.165 175.510 0.010 0.000 1.016 179 N CA 0.770 53.824 53.050 0.006 0.000 0.876 179 N CB 0.189 38.683 38.487 0.011 0.000 0.979 179 N HN 0.552 nan 8.380 nan 0.000 0.432 180 R N 0.136 120.646 120.500 0.018 0.000 2.563 180 R HA 0.270 4.610 4.340 0.000 0.000 0.262 180 R C -2.045 174.273 176.300 0.030 0.000 1.128 180 R CA -0.345 55.767 56.100 0.020 0.000 0.969 180 R CB 1.130 31.440 30.300 0.015 0.000 1.251 180 R HN -0.186 nan 8.270 nan 0.000 0.442 181 V N 4.740 124.673 119.914 0.031 0.000 2.481 181 V HA 0.529 4.649 4.120 0.000 0.000 0.286 181 V C 0.177 176.286 176.094 0.025 0.000 1.042 181 V CA -0.457 61.865 62.300 0.037 0.000 0.928 181 V CB 1.416 33.264 31.823 0.041 0.000 0.986 181 V HN 0.548 nan 8.190 nan 0.000 0.462 182 V N 1.795 121.723 119.914 0.022 0.000 3.078 182 V HA 0.976 5.097 4.120 0.000 0.000 0.311 182 V C 0.091 176.192 176.094 0.011 0.000 1.138 182 V CA -1.034 61.275 62.300 0.014 0.000 1.007 182 V CB 1.711 33.541 31.823 0.011 0.000 1.045 182 V HN 1.146 nan 8.190 nan 0.000 0.432 183 A N 2.061 124.885 122.820 0.007 0.000 2.540 183 A HA 0.418 4.738 4.320 0.000 0.000 0.239 183 A C 1.283 178.867 177.584 -0.000 0.000 1.061 183 A CA 0.597 52.636 52.037 0.003 0.000 0.758 183 A CB 0.085 19.086 19.000 0.001 0.000 0.991 183 A HN 1.223 nan 8.150 nan 0.000 0.502 184 R N 1.707 122.204 120.500 -0.004 0.000 2.112 184 R HA -0.208 4.133 4.340 0.000 0.000 0.242 184 R C 1.510 177.805 176.300 -0.009 0.000 1.137 184 R CA 2.802 58.896 56.100 -0.009 0.000 0.944 184 R CB -0.615 29.675 30.300 -0.016 0.000 0.857 184 R HN 0.905 nan 8.270 nan 0.000 0.435 185 D N -0.442 119.953 120.400 -0.009 0.000 2.311 185 D HA -0.183 4.458 4.640 0.000 0.000 0.212 185 D C 0.661 176.957 176.300 -0.007 0.000 0.972 185 D CA 1.176 55.171 54.000 -0.009 0.000 0.887 185 D CB -0.160 40.635 40.800 -0.009 0.000 0.915 185 D HN 0.565 nan 8.370 nan 0.000 0.497 186 E N -0.619 119.578 120.200 -0.005 0.000 2.498 186 E HA 0.071 4.421 4.350 0.000 0.000 0.203 186 E C 1.693 178.292 176.600 -0.002 0.000 1.013 186 E CA -0.435 55.963 56.400 -0.003 0.000 0.927 186 E CB 0.317 30.016 29.700 -0.002 0.000 1.012 186 E HN 0.039 nan 8.360 nan 0.000 0.482 187 L N 1.854 123.076 121.223 -0.001 0.000 1.971 187 L HA -0.244 4.097 4.340 0.000 0.000 0.215 187 L C 1.617 178.488 176.870 0.002 0.000 1.072 187 L CA 2.047 56.888 54.840 0.003 0.000 0.758 187 L CB -0.321 41.741 42.059 0.004 0.000 0.889 187 L HN 0.028 nan 8.230 nan 0.000 0.433 188 D N -0.454 119.946 120.400 -0.001 0.000 2.097 188 D HA -0.164 4.476 4.640 0.000 0.000 0.195 188 D C 2.135 178.430 176.300 -0.009 0.000 0.989 188 D CA 1.624 55.621 54.000 -0.005 0.000 0.827 188 D CB -0.172 40.622 40.800 -0.009 0.000 0.966 188 D HN 0.517 nan 8.370 nan 0.000 0.456 189 A N 0.891 123.706 122.820 -0.009 0.000 1.877 189 A HA -0.223 4.098 4.320 0.000 0.000 0.216 189 A C 2.120 179.698 177.584 -0.009 0.000 1.186 189 A CA 1.467 53.498 52.037 -0.011 0.000 0.620 189 A CB -0.652 18.342 19.000 -0.009 0.000 0.822 189 A HN 0.230 nan 8.150 nan 0.000 0.443 190 Q N -1.104 118.693 119.800 -0.005 0.000 2.224 190 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 190 Q C 2.092 178.090 176.000 -0.003 0.000 0.970 190 Q CA 1.635 57.437 55.803 -0.003 0.000 0.865 190 Q CB -0.281 28.457 28.738 0.001 0.000 0.922 190 Q HN 0.685 nan 8.270 nan 0.000 0.445 191 T N 0.566 115.118 114.554 -0.003 0.000 2.737 191 T HA -0.145 4.206 4.350 0.000 0.000 0.265 191 T C 1.749 176.442 174.700 -0.011 0.000 1.038 191 T CA 1.332 63.430 62.100 -0.003 0.000 1.144 191 T CB -0.110 68.758 68.868 -0.001 0.000 0.866 191 T HN 0.132 nan 8.240 nan 0.000 0.434 192 R N 1.478 121.969 120.500 -0.016 0.000 2.081 192 R HA -0.067 4.274 4.340 0.000 0.000 0.235 192 R C 2.306 178.594 176.300 -0.019 0.000 1.131 192 R CA 1.905 57.991 56.100 -0.024 0.000 0.960 192 R CB -0.397 29.887 30.300 -0.026 0.000 0.856 192 R HN 0.573 nan 8.270 nan 0.000 0.436 193 E N -0.350 119.842 120.200 -0.014 0.000 2.077 193 E HA -0.206 4.145 4.350 0.000 0.000 0.193 193 E C 1.815 178.410 176.600 -0.009 0.000 0.989 193 E CA 1.272 57.666 56.400 -0.011 0.000 0.800 193 E CB -0.189 29.506 29.700 -0.008 0.000 0.746 193 E HN 0.305 nan 8.360 nan 0.000 0.452 194 L N 1.221 122.440 121.223 -0.007 0.000 2.017 194 L HA -0.109 4.231 4.340 0.000 0.000 0.208 194 L C 2.378 179.244 176.870 -0.006 0.000 1.073 194 L CA 2.320 57.158 54.840 -0.004 0.000 0.745 194 L CB -0.922 41.137 42.059 -0.000 0.000 0.894 194 L HN 0.213 nan 8.230 nan 0.000 0.432 195 A N -0.830 121.984 122.820 -0.011 0.000 1.908 195 A HA -0.256 4.064 4.320 0.000 0.000 0.218 195 A C 2.192 179.767 177.584 -0.015 0.000 1.181 195 A CA 1.981 54.009 52.037 -0.016 0.000 0.627 195 A CB -0.703 18.280 19.000 -0.028 0.000 0.818 195 A HN 0.629 nan 8.150 nan 0.000 0.445 196 E N -1.018 119.172 120.200 -0.016 0.000 2.077 196 E HA -0.261 4.089 4.350 0.000 0.000 0.193 196 E C 2.258 178.852 176.600 -0.009 0.000 0.989 196 E CA 1.445 57.836 56.400 -0.015 0.000 0.800 196 E CB -0.134 29.556 29.700 -0.016 0.000 0.746 196 E HN 0.806 nan 8.360 nan 0.000 0.452 197 Q N 1.231 121.027 119.800 -0.007 0.000 2.119 197 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 197 Q C 1.857 177.856 176.000 -0.002 0.000 0.972 197 Q CA 1.464 57.264 55.803 -0.004 0.000 0.847 197 Q CB -0.222 28.514 28.738 -0.003 0.000 0.903 197 Q HN 0.307 nan 8.270 nan 0.000 0.433 198 I N 0.601 121.169 120.570 -0.002 0.000 2.315 198 I HA -0.153 4.017 4.170 0.000 0.000 0.248 198 I C 2.102 178.219 176.117 0.002 0.000 1.117 198 I CA 0.853 62.153 61.300 0.000 0.000 1.404 198 I CB -0.436 37.565 38.000 0.001 0.000 1.071 198 I HN 0.355 nan 8.210 nan 0.000 0.419 199 A N 0.507 123.326 122.820 -0.001 0.000 2.216 199 A HA -0.131 4.189 4.320 0.000 0.000 0.214 199 A C 2.194 179.780 177.584 0.003 0.000 1.160 199 A CA 1.670 53.707 52.037 -0.000 0.000 0.725 199 A CB -0.959 18.036 19.000 -0.007 0.000 0.784 199 A HN 0.537 nan 8.150 nan 0.000 0.472 200 T N -3.334 111.222 114.554 0.003 0.000 3.100 200 T HA 0.259 4.609 4.350 0.000 0.000 0.253 200 T C 0.826 175.531 174.700 0.009 0.000 1.118 200 T CA -0.098 62.005 62.100 0.005 0.000 1.058 200 T CB -0.287 68.583 68.868 0.003 0.000 0.953 200 T HN 0.172 nan 8.240 nan 0.000 0.515 201 M N 2.117 121.723 119.600 0.010 0.000 2.247 201 M HA 0.388 4.868 4.480 0.000 0.000 0.326 201 M C -2.590 173.724 176.300 0.024 0.000 1.134 201 M CA -2.788 52.520 55.300 0.014 0.000 1.136 201 M CB 0.122 32.728 32.600 0.009 0.000 1.454 201 M HN -0.126 nan 8.290 nan 0.000 0.467 202 P HA 0.120 nan 4.420 nan 0.000 0.267 202 P C -2.010 175.331 177.300 0.068 0.000 1.209 202 P CA -0.805 62.328 63.100 0.055 0.000 0.763 202 P CB -0.119 31.623 31.700 0.069 0.000 0.816 203 P HA -0.192 nan 4.420 nan 0.000 0.216 203 P C 1.248 178.621 177.300 0.122 0.000 1.153 203 P CA 1.157 64.310 63.100 0.089 0.000 0.858 203 P CB -0.255 31.501 31.700 0.095 0.000 0.789 204 F N 0.464 120.421 119.950 0.012 0.000 2.234 204 F HA -0.028 4.499 4.527 0.000 0.000 0.299 204 F C 2.193 177.999 175.800 0.010 0.000 1.087 204 F CA 1.011 59.017 58.000 0.011 0.000 1.340 204 F CB -0.888 38.117 39.000 0.009 0.000 1.031 204 F HN -0.148 nan 8.300 nan 0.000 0.500 205 A N 0.604 123.416 122.820 -0.013 0.000 1.883 205 A HA -0.167 4.153 4.320 0.000 0.000 0.217 205 A C 2.309 179.817 177.584 -0.126 0.000 1.186 205 A CA 1.905 53.886 52.037 -0.092 0.000 0.624 205 A CB -1.184 17.811 19.000 -0.008 0.000 0.822 205 A HN 0.446 nan 8.150 nan 0.000 0.444 206 L N -1.059 120.123 121.223 -0.068 0.000 2.046 206 L HA -0.207 4.134 4.340 0.000 0.000 0.208 206 L C 2.808 179.626 176.870 -0.087 0.000 1.077 206 L CA 1.859 56.667 54.840 -0.054 0.000 0.747 206 L CB -0.552 41.500 42.059 -0.012 0.000 0.896 206 L HN 0.499 nan 8.230 nan 0.000 0.432 207 R N -0.167 120.260 120.500 -0.122 0.000 2.083 207 R HA -0.191 4.149 4.340 0.000 0.000 0.237 207 R C 2.316 178.487 176.300 -0.214 0.000 1.137 207 R CA 1.473 57.490 56.100 -0.139 0.000 0.951 207 R CB 0.008 30.236 30.300 -0.120 0.000 0.851 207 R HN 0.342 nan 8.270 nan 0.000 0.434 208 Q N -0.264 119.316 119.800 -0.366 0.000 2.212 208 Q HA 0.056 4.396 4.340 0.000 0.000 0.199 208 Q C 1.986 177.877 176.000 -0.181 0.000 0.950 208 Q CA 1.214 56.818 55.803 -0.330 0.000 0.863 208 Q CB -0.076 28.362 28.738 -0.499 0.000 0.944 208 Q HN 0.428 nan 8.270 nan 0.000 0.465 209 A N 1.615 124.345 122.820 -0.149 0.000 1.883 209 A HA -0.234 4.087 4.320 0.000 0.000 0.217 209 A C 2.170 179.709 177.584 -0.075 0.000 1.186 209 A CA 1.946 53.929 52.037 -0.090 0.000 0.624 209 A CB -0.444 18.516 19.000 -0.067 0.000 0.822 209 A HN 0.303 nan 8.150 nan 0.000 0.444 210 K N -0.575 119.782 120.400 -0.071 0.000 2.026 210 K HA -0.182 4.138 4.320 0.000 0.000 0.208 210 K C 2.352 178.914 176.600 -0.062 0.000 1.048 210 K CA 1.639 57.894 56.287 -0.052 0.000 0.929 210 K CB -0.200 32.283 32.500 -0.029 0.000 0.713 210 K HN 0.425 nan 8.250 nan 0.000 0.439 211 R N 0.074 120.530 120.500 -0.075 0.000 2.096 211 R HA -0.113 4.227 4.340 0.000 0.000 0.235 211 R C 2.122 178.382 176.300 -0.066 0.000 1.127 211 R CA 1.314 57.373 56.100 -0.068 0.000 0.968 211 R CB -0.303 29.953 30.300 -0.074 0.000 0.861 211 R HN 0.295 nan 8.270 nan 0.000 0.440 212 A N 0.270 123.048 122.820 -0.071 0.000 1.873 212 A HA -0.159 4.162 4.320 0.000 0.000 0.218 212 A C 2.249 179.801 177.584 -0.053 0.000 1.193 212 A CA 1.944 53.947 52.037 -0.057 0.000 0.629 212 A CB -0.768 18.199 19.000 -0.056 0.000 0.826 212 A HN 0.226 nan 8.150 nan 0.000 0.447 213 V N 0.677 120.555 119.914 -0.060 0.000 2.295 213 V HA -0.245 3.875 4.120 0.000 0.000 0.246 213 V C 2.308 178.344 176.094 -0.097 0.000 1.049 213 V CA 2.213 64.472 62.300 -0.068 0.000 1.024 213 V CB -1.074 30.709 31.823 -0.067 0.000 0.648 213 V HN 0.540 nan 8.190 nan 0.000 0.447 214 N N 0.002 118.637 118.700 -0.107 0.000 2.188 214 N HA -0.174 4.566 4.740 0.000 0.000 0.184 214 N C 1.873 177.316 175.510 -0.112 0.000 1.018 214 N CA 1.349 54.312 53.050 -0.144 0.000 0.858 214 N CB -0.378 38.039 38.487 -0.115 0.000 0.989 214 N HN 0.545 nan 8.380 nan 0.000 0.426 215 Q N 0.385 120.142 119.800 -0.071 0.000 2.123 215 Q HA 0.028 4.368 4.340 0.000 0.000 0.199 215 Q C 1.641 177.621 176.000 -0.034 0.000 0.966 215 Q CA 1.517 57.292 55.803 -0.047 0.000 0.845 215 Q CB -0.610 28.106 28.738 -0.037 0.000 0.907 215 Q HN 0.221 nan 8.270 nan 0.000 0.439 216 T N 1.033 115.565 114.554 -0.036 0.000 2.684 216 T HA -0.136 4.215 4.350 0.000 0.000 0.267 216 T C 1.683 176.380 174.700 -0.004 0.000 1.036 216 T CA 1.509 63.601 62.100 -0.013 0.000 1.148 216 T CB -0.335 68.526 68.868 -0.013 0.000 0.863 216 T HN 0.243 nan 8.240 nan 0.000 0.436 217 L N 0.903 122.086 121.223 -0.066 0.000 2.012 217 L HA -0.164 4.176 4.340 0.000 0.000 0.210 217 L C 2.553 179.395 176.870 -0.047 0.000 1.073 217 L CA 1.356 56.123 54.840 -0.122 0.000 0.748 217 L CB -0.571 41.244 42.059 -0.406 0.000 0.891 217 L HN 0.208 nan 8.230 nan 0.000 0.431 218 D N -0.577 119.810 120.400 -0.022 0.000 2.144 218 D HA -0.128 4.512 4.640 0.000 0.000 0.200 218 D C 2.325 178.669 176.300 0.073 0.000 0.978 218 D CA 1.056 55.090 54.000 0.057 0.000 0.833 218 D CB -0.032 40.793 40.800 0.041 0.000 0.961 218 D HN 0.137 nan 8.370 nan 0.000 0.470 219 V N 1.096 121.041 119.914 0.051 0.000 2.407 219 V HA -0.232 3.888 4.120 0.000 0.000 0.248 219 V C 2.373 178.528 176.094 0.103 0.000 1.055 219 V CA 1.465 63.801 62.300 0.061 0.000 1.049 219 V CB -0.476 31.370 31.823 0.038 0.000 0.662 219 V HN 0.196 nan 8.190 nan 0.000 0.455 220 Q N -0.233 119.652 119.800 0.141 0.000 2.364 220 Q HA 0.014 4.355 4.340 0.000 0.000 0.209 220 Q C 1.686 177.889 176.000 0.339 0.000 0.977 220 Q CA 1.088 57.032 55.803 0.235 0.000 0.885 220 Q CB 0.047 28.988 28.738 0.338 0.000 0.941 220 Q HN 0.778 nan 8.270 nan 0.000 0.464 221 G N -0.750 108.227 108.800 0.296 0.000 2.173 221 G HA2 -0.247 3.714 3.960 0.000 0.000 0.142 221 G HA3 -0.247 3.714 3.960 0.000 0.000 0.142 221 G C 0.197 175.266 174.900 0.282 0.000 1.019 221 G CA -0.050 45.229 45.100 0.297 0.000 0.699 221 G HN 0.369 nan 8.290 nan 0.000 0.495 222 F N 0.639 120.507 119.950 -0.136 0.000 2.046 222 F HA -0.030 4.497 4.527 0.001 0.000 0.297 222 F C 2.313 177.971 175.800 -0.236 0.000 1.123 222 F CA 2.528 60.171 58.000 -0.595 0.000 1.199 222 F CB -0.246 38.188 39.000 -0.942 0.000 0.972 222 F HN 0.240 nan 8.300 nan 0.000 0.474 223 Y N 0.747 120.957 120.300 -0.150 0.000 2.081 223 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 223 Y C 2.377 178.172 175.900 -0.175 0.000 1.163 223 Y CA 2.046 60.040 58.100 -0.177 0.000 1.135 223 Y CB -0.912 37.524 38.460 -0.041 0.000 0.970 223 Y HN 0.135 nan 8.280 nan 0.000 0.498 224 A N 0.202 123.044 122.820 0.038 0.000 1.933 224 A HA -0.122 4.199 4.320 0.000 0.000 0.218 224 A C 2.364 179.891 177.584 -0.096 0.000 1.175 224 A CA 1.842 53.874 52.037 -0.008 0.000 0.628 224 A CB -1.453 17.602 19.000 0.092 0.000 0.814 224 A HN 0.627 nan 8.150 nan 0.000 0.444 225 A N -0.157 122.627 122.820 -0.059 0.000 1.930 225 A HA 0.004 4.325 4.320 0.000 0.000 0.217 225 A C 2.013 179.509 177.584 -0.147 0.000 1.175 225 A CA 1.404 53.431 52.037 -0.016 0.000 0.627 225 A CB -0.426 18.728 19.000 0.256 0.000 0.815 225 A HN 0.394 nan 8.150 nan 0.000 0.443 226 I N 0.139 120.472 120.570 -0.394 0.000 2.179 226 I HA -0.225 3.946 4.170 0.000 0.000 0.242 226 I C 2.557 178.503 176.117 -0.285 0.000 1.088 226 I CA 1.331 62.346 61.300 -0.475 0.000 1.357 226 I CB -1.298 36.194 38.000 -0.846 0.000 1.051 226 I HN 0.404 nan 8.210 nan 0.000 0.409 227 Q N -0.152 119.431 119.800 -0.362 0.000 2.084 227 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 227 Q C 2.414 178.385 176.000 -0.047 0.000 0.978 227 Q CA 1.578 57.240 55.803 -0.236 0.000 0.844 227 Q CB -0.622 27.914 28.738 -0.337 0.000 0.898 227 Q HN 0.381 nan 8.270 nan 0.000 0.426 228 S N 0.061 115.722 115.700 -0.065 0.000 2.356 228 S HA -0.091 4.379 4.470 0.000 0.000 0.223 228 S C 1.985 176.582 174.600 -0.004 0.000 1.032 228 S CA 1.097 59.283 58.200 -0.023 0.000 1.005 228 S CB 0.021 63.199 63.200 -0.037 0.000 0.867 228 S HN 0.198 nan 8.310 nan 0.000 0.449 229 V N 1.456 121.359 119.914 -0.018 0.000 2.809 229 V HA -0.021 4.099 4.120 0.000 0.000 0.256 229 V C 1.856 178.007 176.094 0.096 0.000 1.080 229 V CA 1.407 63.701 62.300 -0.010 0.000 1.102 229 V CB -0.902 30.878 31.823 -0.072 0.000 0.705 229 V HN 0.589 nan 8.190 nan 0.000 0.475 230 F N 1.853 121.794 119.950 -0.016 0.000 2.134 230 F HA -0.193 4.334 4.527 0.000 0.000 0.299 230 F C 2.152 177.999 175.800 0.078 0.000 1.097 230 F CA 1.937 59.952 58.000 0.025 0.000 1.264 230 F CB -0.242 38.744 39.000 -0.024 0.000 1.001 230 F HN 0.222 nan 8.300 nan 0.000 0.479 231 D N 0.569 121.013 120.400 0.074 0.000 2.144 231 D HA -0.172 4.468 4.640 0.000 0.000 0.200 231 D C 2.483 178.754 176.300 -0.049 0.000 0.978 231 D CA 1.674 55.664 54.000 -0.016 0.000 0.833 231 D CB -0.384 40.445 40.800 0.049 0.000 0.961 231 D HN 0.371 nan 8.370 nan 0.000 0.470 232 I N 0.476 121.031 120.570 -0.024 0.000 2.179 232 I HA -0.300 3.870 4.170 0.000 0.000 0.242 232 I C 2.444 178.531 176.117 -0.049 0.000 1.088 232 I CA 1.138 62.415 61.300 -0.038 0.000 1.357 232 I CB -0.286 37.686 38.000 -0.047 0.000 1.051 232 I HN 0.061 nan 8.210 nan 0.000 0.409 233 H N 0.824 119.811 119.070 -0.138 0.000 2.319 233 H HA -0.215 4.341 4.556 0.000 0.000 0.299 233 H C 2.232 177.421 175.328 -0.233 0.000 1.092 233 H CA 1.748 57.693 56.048 -0.171 0.000 1.302 233 H CB 0.147 29.822 29.762 -0.145 0.000 1.373 233 H HN 0.213 nan 8.280 nan 0.000 0.497 234 Q N -0.279 119.451 119.800 -0.117 0.000 2.224 234 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 234 Q C 2.482 178.435 176.000 -0.078 0.000 0.970 234 Q CA 1.647 57.398 55.803 -0.087 0.000 0.865 234 Q CB -0.599 28.052 28.738 -0.145 0.000 0.922 234 Q HN 0.780 nan 8.270 nan 0.000 0.445 235 T N -2.505 111.991 114.554 -0.097 0.000 2.881 235 T HA -0.086 4.264 4.350 0.000 0.000 0.270 235 T C 1.914 176.549 174.700 -0.109 0.000 1.068 235 T CA 1.278 63.334 62.100 -0.074 0.000 1.131 235 T CB -0.513 68.318 68.868 -0.061 0.000 0.871 235 T HN 0.300 nan 8.240 nan 0.000 0.479 236 G N 0.992 109.664 108.800 -0.214 0.000 2.421 236 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 236 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 236 G C 1.574 176.339 174.900 -0.226 0.000 1.171 236 G CA 0.755 45.684 45.100 -0.285 0.000 0.775 236 G HN 0.559 nan 8.290 nan 0.000 0.543 237 H N 0.782 119.768 119.070 -0.139 0.000 2.357 237 H HA -0.050 4.507 4.556 0.000 0.000 0.301 237 H C 2.903 178.208 175.328 -0.039 0.000 1.082 237 H CA 1.164 57.169 56.048 -0.071 0.000 1.342 237 H CB -0.877 28.862 29.762 -0.038 0.000 1.389 237 H HN 0.348 nan 8.280 nan 0.000 0.511 238 G N 0.917 109.765 108.800 0.080 0.000 2.491 238 G HA2 -0.385 3.575 3.960 0.000 0.000 0.218 238 G HA3 -0.385 3.575 3.960 0.000 0.000 0.218 238 G C 1.823 176.732 174.900 0.016 0.000 1.180 238 G CA 1.249 46.372 45.100 0.039 0.000 0.774 238 G HN 0.411 nan 8.290 nan 0.000 0.562 239 N N 0.972 119.667 118.700 -0.009 0.000 2.084 239 N HA 0.016 4.757 4.740 0.000 0.000 0.190 239 N C 2.424 177.931 175.510 -0.005 0.000 1.030 239 N CA 1.806 54.847 53.050 -0.015 0.000 0.849 239 N CB -0.432 38.034 38.487 -0.035 0.000 1.012 239 N HN 0.260 nan 8.380 nan 0.000 0.423 240 A N 0.550 123.371 122.820 0.001 0.000 1.908 240 A HA -0.114 4.207 4.320 0.000 0.000 0.218 240 A C 2.317 179.917 177.584 0.025 0.000 1.181 240 A CA 1.306 53.353 52.037 0.017 0.000 0.627 240 A CB -0.958 18.067 19.000 0.042 0.000 0.818 240 A HN 0.385 nan 8.150 nan 0.000 0.445 241 L N 0.312 121.557 121.223 0.036 0.000 2.017 241 L HA -0.208 4.133 4.340 0.000 0.000 0.208 241 L C 3.051 179.929 176.870 0.012 0.000 1.073 241 L CA 1.750 56.605 54.840 0.025 0.000 0.745 241 L CB -0.556 41.521 42.059 0.031 0.000 0.894 241 L HN 0.616 nan 8.230 nan 0.000 0.432 242 S N -1.160 114.546 115.700 0.010 0.000 2.419 242 S HA -0.124 4.346 4.470 0.000 0.000 0.235 242 S C 1.715 176.315 174.600 -0.000 0.000 1.019 242 S CA 1.308 59.510 58.200 0.003 0.000 0.982 242 S CB -0.448 62.752 63.200 0.000 0.000 0.789 242 S HN 0.206 nan 8.310 nan 0.000 0.490 243 V N 1.229 121.143 119.914 -0.000 0.000 3.125 243 V HA 0.174 4.294 4.120 0.000 0.000 0.249 243 V C 2.309 178.402 176.094 -0.001 0.000 1.113 243 V CA 1.198 63.496 62.300 -0.003 0.000 1.106 243 V CB 0.409 32.229 31.823 -0.005 0.000 0.768 243 V HN 0.795 nan 8.190 nan 0.000 0.468 244 S N -1.799 113.902 115.700 0.002 0.000 2.651 244 S HA 0.343 4.813 4.470 0.000 0.000 0.259 244 S C 1.554 176.154 174.600 -0.000 0.000 1.073 244 S CA 0.862 59.063 58.200 0.002 0.000 1.090 244 S CB 1.166 64.369 63.200 0.005 0.000 1.042 244 S HN 1.054 nan 8.310 nan 0.000 0.581 245 G N -0.161 108.639 108.800 0.000 0.000 2.184 245 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 245 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 245 G C 0.174 175.071 174.900 -0.005 0.000 0.975 245 G CA 0.611 45.708 45.100 -0.006 0.000 0.642 245 G HN 1.674 nan 8.290 nan 0.000 0.536 246 W N -0.490 120.814 121.300 0.007 0.000 2.706 246 W HA 0.823 5.483 4.660 0.000 0.000 0.346 246 W C -1.745 174.798 176.519 0.040 0.000 1.071 246 W CA -1.656 55.698 57.345 0.014 0.000 1.206 246 W CB 0.658 30.127 29.460 0.016 0.000 1.413 246 W HN -0.008 nan 8.180 nan 0.000 0.542 247 P HA 0.036 nan 4.420 nan 0.000 0.233 247 P C 0.429 177.871 177.300 0.237 0.000 1.167 247 P CA 1.701 64.870 63.100 0.115 0.000 0.770 247 P CB -0.066 31.630 31.700 -0.007 0.000 0.837 248 V N -4.443 115.549 119.914 0.131 0.000 3.007 248 V HA 0.436 4.557 4.120 0.000 0.000 0.311 248 V C 0.033 176.156 176.094 0.049 0.000 1.120 248 V CA -1.487 60.872 62.300 0.098 0.000 0.980 248 V CB 1.790 33.675 31.823 0.104 0.000 1.033 248 V HN -0.241 nan 8.190 nan 0.000 0.429 249 L N 0.000 121.238 121.223 0.025 0.000 2.949 249 L HA 0.000 4.340 4.340 0.000 0.000 0.249 249 L CA 0.000 54.848 54.840 0.013 0.000 0.813 249 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502