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 2wal_1_A DATA FIRST_RESID 11 DATA SEQUENCE TVPESTARMQ GAGKALHELL LSAQRQGCLT AGVYESAKVL NVDPDNVAFC DATA SEQUENCE VLAAGEEDEG DIALQIHFTL IQAFCCENDI DIVRVGDVQR LAAIVGAGEE DATA SEQUENCE AGAPGDLHCI LISNPNEDAW KDPALEKLSL FCEESRSVND WVPSITLPE 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.705 174.700 0.008 0.000 1.109 11 T CA 0.000 62.104 62.100 0.007 0.000 1.349 11 T CB 0.000 68.873 68.868 0.008 0.000 0.612 12 V N 3.513 123.433 119.914 0.010 0.000 2.599 12 V HA 0.274 4.392 4.120 -0.003 0.000 0.300 12 V C -1.910 174.192 176.094 0.013 0.000 1.034 12 V CA -0.736 61.571 62.300 0.011 0.000 1.115 12 V CB 0.219 32.049 31.823 0.012 0.000 0.934 12 V HN 0.739 nan 8.190 nan 0.000 0.485 13 P HA 0.071 nan 4.420 nan 0.000 0.264 13 P C 0.567 177.879 177.300 0.019 0.000 1.183 13 P CA 0.325 63.433 63.100 0.014 0.000 0.763 13 P CB 0.176 31.884 31.700 0.013 0.000 0.807 14 E N -0.740 119.473 120.200 0.021 0.000 3.799 14 E HA -0.228 4.121 4.350 -0.003 0.000 0.320 14 E C 0.057 176.681 176.600 0.040 0.000 0.760 14 E CA 0.913 57.331 56.400 0.031 0.000 1.153 14 E CB -1.733 27.991 29.700 0.040 0.000 1.589 14 E HN 0.377 nan 8.360 nan 0.000 0.448 15 S N 1.537 117.255 115.700 0.030 0.000 3.729 15 S HA 0.186 4.654 4.470 -0.003 0.000 0.235 15 S C 0.159 174.777 174.600 0.031 0.000 1.367 15 S CA 0.324 58.543 58.200 0.031 0.000 0.907 15 S CB -0.071 63.142 63.200 0.022 0.000 1.471 15 S HN 0.328 nan 8.310 nan 0.000 0.476 16 T N 0.288 114.867 114.554 0.042 0.000 2.897 16 T HA 0.684 5.032 4.350 -0.003 0.000 0.278 16 T C 1.607 176.334 174.700 0.045 0.000 0.981 16 T CA -0.300 61.823 62.100 0.039 0.000 0.973 16 T CB 1.112 70.006 68.868 0.043 0.000 1.092 16 T HN 0.298 nan 8.240 nan 0.000 0.543 17 A N 0.611 123.454 122.820 0.038 0.000 1.902 17 A HA -0.068 4.251 4.320 -0.003 0.000 0.217 17 A C 2.459 180.077 177.584 0.056 0.000 1.181 17 A CA 1.953 54.012 52.037 0.037 0.000 0.623 17 A CB -1.033 17.984 19.000 0.028 0.000 0.818 17 A HN 0.994 nan 8.150 nan 0.000 0.443 18 R N -1.243 119.304 120.500 0.078 0.000 2.112 18 R HA -0.238 4.100 4.340 -0.003 0.000 0.242 18 R C 2.101 178.514 176.300 0.189 0.000 1.137 18 R CA 2.382 58.565 56.100 0.139 0.000 0.944 18 R CB -0.374 30.009 30.300 0.138 0.000 0.857 18 R HN 0.451 nan 8.270 nan 0.000 0.435 19 M N 0.536 120.241 119.600 0.175 0.000 2.200 19 M HA -0.107 4.371 4.480 -0.003 0.000 0.265 19 M C 2.086 178.399 176.300 0.022 0.000 1.066 19 M CA 1.621 57.009 55.300 0.146 0.000 1.127 19 M CB -0.144 32.540 32.600 0.140 0.000 1.379 19 M HN 0.157 nan 8.290 nan 0.000 0.420 20 Q N -0.269 119.549 119.800 0.028 0.000 2.061 20 Q HA -0.099 4.239 4.340 -0.003 0.000 0.204 20 Q C 2.038 178.030 176.000 -0.013 0.000 0.984 20 Q CA 1.987 57.794 55.803 0.006 0.000 0.846 20 Q CB -0.942 27.805 28.738 0.015 0.000 0.902 20 Q HN 0.699 nan 8.270 nan 0.000 0.421 21 G N 0.405 109.202 108.800 -0.005 0.000 2.418 21 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.217 21 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.217 21 G C 1.551 176.405 174.900 -0.077 0.000 1.158 21 G CA 1.239 46.327 45.100 -0.021 0.000 0.771 21 G HN 0.466 nan 8.290 nan 0.000 0.545 22 A N 0.889 123.622 122.820 -0.145 0.000 1.908 22 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 22 A C 2.699 180.115 177.584 -0.279 0.000 1.181 22 A CA 2.241 54.058 52.037 -0.367 0.000 0.627 22 A CB -1.079 17.343 19.000 -0.964 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.445 23 G N -0.507 108.182 108.800 -0.184 0.000 2.402 23 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.216 23 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.216 23 G C 1.648 176.530 174.900 -0.031 0.000 1.162 23 G CA 0.929 45.967 45.100 -0.104 0.000 0.777 23 G HN 0.540 nan 8.290 nan 0.000 0.539 24 K N 0.761 121.150 120.400 -0.019 0.000 2.057 24 K HA 0.034 4.352 4.320 -0.003 0.000 0.206 24 K C 2.928 179.522 176.600 -0.011 0.000 1.050 24 K CA 1.000 57.297 56.287 0.018 0.000 0.935 24 K CB -0.284 32.215 32.500 -0.002 0.000 0.715 24 K HN 0.260 nan 8.250 nan 0.000 0.439 25 A N 2.153 124.934 122.820 -0.065 0.000 1.902 25 A HA -0.153 4.166 4.320 -0.003 0.000 0.217 25 A C 2.160 179.679 177.584 -0.109 0.000 1.181 25 A CA 1.100 53.077 52.037 -0.100 0.000 0.623 25 A CB -0.638 18.276 19.000 -0.145 0.000 0.818 25 A HN 0.228 nan 8.150 nan 0.000 0.443 26 L N -1.333 119.824 121.223 -0.111 0.000 2.017 26 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 26 L C 2.551 179.433 176.870 0.019 0.000 1.073 26 L CA 2.357 57.141 54.840 -0.094 0.000 0.745 26 L CB -0.730 41.282 42.059 -0.078 0.000 0.894 26 L HN 0.735 nan 8.230 nan 0.000 0.432 27 H N -0.450 118.581 119.070 -0.064 0.000 2.289 27 H HA -0.298 4.256 4.556 -0.003 0.000 0.294 27 H C 2.268 177.584 175.328 -0.021 0.000 1.095 27 H CA 2.080 58.108 56.048 -0.034 0.000 1.256 27 H CB 0.176 29.921 29.762 -0.028 0.000 1.359 27 H HN 0.395 nan 8.280 nan 0.000 0.487 28 E N 0.294 120.524 120.200 0.050 0.000 2.110 28 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 28 E C 2.415 179.035 176.600 0.033 0.000 0.988 28 E CA 0.663 57.061 56.400 -0.002 0.000 0.804 28 E CB 0.000 29.694 29.700 -0.011 0.000 0.745 28 E HN 0.520 nan 8.360 nan 0.000 0.458 29 L N 0.789 122.001 121.223 -0.020 0.000 2.093 29 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 29 L C 2.366 179.238 176.870 0.002 0.000 1.085 29 L CA 0.832 55.638 54.840 -0.057 0.000 0.755 29 L CB -0.186 41.768 42.059 -0.175 0.000 0.904 29 L HN 0.278 nan 8.230 nan 0.000 0.435 30 L N -0.546 120.696 121.223 0.032 0.000 2.083 30 L HA -0.273 4.065 4.340 -0.003 0.000 0.209 30 L C 2.529 179.442 176.870 0.072 0.000 1.083 30 L CA 1.148 56.022 54.840 0.057 0.000 0.752 30 L CB -0.419 41.678 42.059 0.064 0.000 0.899 30 L HN 0.300 nan 8.230 nan 0.000 0.433 31 L N -0.698 120.580 121.223 0.092 0.000 2.044 31 L HA -0.154 4.184 4.340 -0.003 0.000 0.205 31 L C 2.904 179.824 176.870 0.085 0.000 1.075 31 L CA 1.477 56.368 54.840 0.085 0.000 0.747 31 L CB -0.591 41.515 42.059 0.078 0.000 0.903 31 L HN 0.365 nan 8.230 nan 0.000 0.435 32 S N 0.166 115.936 115.700 0.116 0.000 2.368 32 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 32 S C 2.177 176.851 174.600 0.123 0.000 1.029 32 S CA 0.783 59.086 58.200 0.171 0.000 0.988 32 S CB -0.490 62.916 63.200 0.344 0.000 0.838 32 S HN 0.329 nan 8.310 nan 0.000 0.462 33 A N 1.760 124.630 122.820 0.082 0.000 1.877 33 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 33 A C 2.383 180.003 177.584 0.060 0.000 1.186 33 A CA 1.695 53.769 52.037 0.062 0.000 0.620 33 A CB -1.066 17.962 19.000 0.046 0.000 0.822 33 A HN 0.678 nan 8.150 nan 0.000 0.443 34 Q N -0.438 119.397 119.800 0.057 0.000 2.030 34 Q HA -0.266 4.073 4.340 -0.003 0.000 0.204 34 Q C 2.364 178.391 176.000 0.046 0.000 0.986 34 Q CA 2.072 57.904 55.803 0.048 0.000 0.843 34 Q CB -0.221 28.544 28.738 0.045 0.000 0.904 34 Q HN 0.679 nan 8.270 nan 0.000 0.420 35 R N -0.084 120.447 120.500 0.052 0.000 2.096 35 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 35 R C 1.795 178.122 176.300 0.045 0.000 1.127 35 R CA 1.908 58.033 56.100 0.043 0.000 0.968 35 R CB -0.001 30.324 30.300 0.041 0.000 0.861 35 R HN 0.401 nan 8.270 nan 0.000 0.440 36 Q N -0.857 118.980 119.800 0.062 0.000 2.403 36 Q HA 0.121 4.459 4.340 -0.003 0.000 0.203 36 Q C 0.405 176.434 176.000 0.049 0.000 0.932 36 Q CA 0.423 56.263 55.803 0.062 0.000 0.945 36 Q CB 0.891 29.682 28.738 0.088 0.000 1.045 36 Q HN 0.648 nan 8.270 nan 0.000 0.511 37 G N 1.437 110.263 108.800 0.044 0.000 2.221 37 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.265 37 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.265 37 G C 0.344 175.268 174.900 0.039 0.000 1.041 37 G CA 0.342 45.464 45.100 0.037 0.000 0.807 37 G HN 0.544 nan 8.290 nan 0.000 0.502 38 C N -1.430 117.897 119.300 0.044 0.000 2.859 38 C HA 0.792 5.250 4.460 -0.003 0.000 0.256 38 C C 0.338 175.356 174.990 0.047 0.000 1.660 38 C CA -1.212 57.833 59.018 0.044 0.000 1.755 38 C CB -0.739 27.028 27.740 0.045 0.000 3.127 38 C HN 0.702 nan 8.230 nan 0.000 0.494 39 L N 1.865 123.115 121.223 0.046 0.000 2.322 39 L HA 0.706 5.044 4.340 -0.003 0.000 0.281 39 L C -0.585 176.310 176.870 0.042 0.000 1.014 39 L CA 0.278 55.146 54.840 0.047 0.000 0.815 39 L CB 2.032 44.119 42.059 0.046 0.000 1.247 39 L HN 0.314 nan 8.230 nan 0.000 0.421 40 T N 4.139 118.719 114.554 0.043 0.000 2.779 40 T HA 0.703 5.051 4.350 -0.003 0.000 0.280 40 T C -0.370 174.350 174.700 0.034 0.000 0.987 40 T CA -0.452 61.670 62.100 0.037 0.000 0.966 40 T CB 1.529 70.418 68.868 0.036 0.000 0.933 40 T HN 0.681 nan 8.240 nan 0.000 0.442 41 A N 2.404 125.243 122.820 0.030 0.000 2.304 41 A HA 0.945 5.264 4.320 -0.003 0.000 0.314 41 A C 0.444 178.044 177.584 0.028 0.000 1.187 41 A CA -0.287 51.765 52.037 0.025 0.000 0.810 41 A CB 0.453 19.465 19.000 0.020 0.000 1.183 41 A HN 1.492 nan 8.150 nan 0.000 0.487 42 G N 0.451 109.265 108.800 0.022 0.000 2.592 42 G HA2 0.199 4.158 3.960 -0.003 0.000 0.685 42 G HA3 0.199 4.158 3.960 -0.003 0.000 0.685 42 G C 0.204 175.101 174.900 -0.005 0.000 1.278 42 G CA -0.300 44.813 45.100 0.022 0.000 0.822 42 G HN 1.186 nan 8.290 nan 0.000 0.652 43 V N 1.173 121.037 119.914 -0.083 0.000 2.343 43 V HA -0.159 3.959 4.120 -0.003 0.000 0.247 43 V C 2.400 178.361 176.094 -0.220 0.000 1.051 43 V CA 2.741 64.924 62.300 -0.195 0.000 1.036 43 V CB -0.803 30.765 31.823 -0.426 0.000 0.654 43 V HN 0.709 nan 8.190 nan 0.000 0.451 44 Y N 0.318 120.612 120.300 -0.009 0.000 2.337 44 Y HA -0.058 4.490 4.550 -0.003 0.000 0.293 44 Y C 2.446 178.355 175.900 0.016 0.000 1.123 44 Y CA 1.000 59.104 58.100 0.006 0.000 1.201 44 Y CB -0.484 37.969 38.460 -0.012 0.000 1.011 44 Y HN 0.285 nan 8.280 nan 0.000 0.545 45 E N -0.172 120.116 120.200 0.147 0.000 2.072 45 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 45 E C 2.344 178.976 176.600 0.052 0.000 0.985 45 E CA 1.571 58.023 56.400 0.087 0.000 0.801 45 E CB -0.345 29.396 29.700 0.069 0.000 0.750 45 E HN 0.191 nan 8.360 nan 0.000 0.452 46 S N 0.411 116.132 115.700 0.035 0.000 2.356 46 S HA -0.169 4.300 4.470 -0.003 0.000 0.223 46 S C 2.098 176.693 174.600 -0.008 0.000 1.032 46 S CA 1.011 59.219 58.200 0.013 0.000 1.005 46 S CB -0.406 62.798 63.200 0.007 0.000 0.867 46 S HN 0.416 nan 8.310 nan 0.000 0.449 47 A N 1.674 124.499 122.820 0.008 0.000 1.940 47 A HA -0.146 4.173 4.320 -0.003 0.000 0.219 47 A C 2.075 179.630 177.584 -0.049 0.000 1.176 47 A CA 1.514 53.540 52.037 -0.019 0.000 0.631 47 A CB -0.436 18.615 19.000 0.084 0.000 0.814 47 A HN 0.329 nan 8.150 nan 0.000 0.446 48 K N -0.162 120.243 120.400 0.008 0.000 2.062 48 K HA -0.053 4.265 4.320 -0.003 0.000 0.205 48 K C 1.958 178.543 176.600 -0.024 0.000 1.051 48 K CA 1.441 57.729 56.287 0.001 0.000 0.941 48 K CB -0.333 32.188 32.500 0.035 0.000 0.719 48 K HN 0.298 nan 8.250 nan 0.000 0.440 49 V N 2.086 121.991 119.914 -0.016 0.000 2.261 49 V HA -0.270 3.849 4.120 -0.003 0.000 0.246 49 V C 2.467 178.535 176.094 -0.043 0.000 1.047 49 V CA 1.586 63.879 62.300 -0.011 0.000 1.015 49 V CB -0.398 31.430 31.823 0.010 0.000 0.642 49 V HN 0.286 nan 8.190 nan 0.000 0.446 50 L N 0.004 121.158 121.223 -0.115 0.000 2.127 50 L HA -0.235 4.103 4.340 -0.003 0.000 0.211 50 L C 2.304 178.925 176.870 -0.415 0.000 1.089 50 L CA 2.197 56.863 54.840 -0.290 0.000 0.757 50 L CB -0.694 41.035 42.059 -0.551 0.000 0.899 50 L HN 0.466 nan 8.230 nan 0.000 0.434 51 N N -0.897 117.632 118.700 -0.285 0.000 2.173 51 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 51 N C 1.721 177.195 175.510 -0.059 0.000 1.025 51 N CA 0.735 53.672 53.050 -0.188 0.000 0.852 51 N CB 0.223 38.636 38.487 -0.124 0.000 0.998 51 N HN -0.035 nan 8.380 nan 0.000 0.427 52 V N -0.226 119.668 119.914 -0.034 0.000 2.232 52 V HA -0.072 4.046 4.120 -0.003 0.000 0.239 52 V C 0.285 176.394 176.094 0.026 0.000 1.040 52 V CA 1.377 63.679 62.300 0.003 0.000 0.996 52 V CB -0.197 31.629 31.823 0.006 0.000 0.638 52 V HN 0.373 nan 8.190 nan 0.000 0.453 53 D N -0.683 119.736 120.400 0.032 0.000 2.336 53 D HA 0.243 4.881 4.640 -0.003 0.000 0.248 53 D C -2.222 174.124 176.300 0.076 0.000 1.326 53 D CA -1.384 52.649 54.000 0.056 0.000 0.973 53 D CB 1.988 42.814 40.800 0.044 0.000 1.255 53 D HN 0.182 nan 8.370 nan 0.000 0.558 54 P HA 0.104 nan 4.420 nan 0.000 0.249 54 P C 0.463 177.843 177.300 0.132 0.000 1.229 54 P CA 0.071 63.281 63.100 0.184 0.000 0.788 54 P CB 0.756 32.705 31.700 0.414 0.000 1.072 55 D N 0.089 120.545 120.400 0.093 0.000 2.350 55 D HA -0.095 4.543 4.640 -0.003 0.000 0.216 55 D C 1.241 177.574 176.300 0.054 0.000 0.968 55 D CA 0.923 54.962 54.000 0.064 0.000 0.894 55 D CB -0.405 40.425 40.800 0.049 0.000 0.909 55 D HN 0.184 nan 8.370 nan 0.000 0.520 56 N N -0.032 118.703 118.700 0.059 0.000 2.187 56 N HA -0.016 4.723 4.740 -0.003 0.000 0.212 56 N C -0.550 174.995 175.510 0.059 0.000 1.152 56 N CA -0.155 52.925 53.050 0.051 0.000 0.872 56 N CB 0.896 39.409 38.487 0.044 0.000 1.025 56 N HN -0.099 nan 8.380 nan 0.000 0.514 57 V N 0.091 120.049 119.914 0.074 0.000 2.432 57 V HA 0.692 4.810 4.120 -0.003 0.000 0.275 57 V C 0.781 176.929 176.094 0.089 0.000 1.043 57 V CA 0.001 62.351 62.300 0.083 0.000 0.925 57 V CB 0.975 32.852 31.823 0.091 0.000 0.985 57 V HN 0.125 nan 8.190 nan 0.000 0.466 58 A N 5.590 128.476 122.820 0.110 0.000 2.115 58 A HA 0.556 4.874 4.320 -0.003 0.000 0.211 58 A C 0.251 177.984 177.584 0.247 0.000 1.169 58 A CA 0.227 52.345 52.037 0.135 0.000 0.787 58 A CB 0.048 19.109 19.000 0.102 0.000 0.858 58 A HN 1.109 nan 8.150 nan 0.000 0.474 59 F N -2.122 117.838 119.950 0.017 0.000 2.672 59 F HA 0.473 4.998 4.527 -0.003 0.000 0.311 59 F C -1.272 174.537 175.800 0.015 0.000 1.113 59 F CA -1.095 56.913 58.000 0.014 0.000 0.996 59 F CB 1.205 40.206 39.000 0.002 0.000 1.286 59 F HN 0.031 nan 8.300 nan 0.000 0.441 60 C N 5.500 124.539 119.300 -0.434 0.000 2.547 60 C HA 0.938 5.396 4.460 -0.003 0.000 0.313 60 C C -1.615 173.168 174.990 -0.344 0.000 1.191 60 C CA -0.408 58.460 59.018 -0.251 0.000 1.474 60 C CB 0.856 28.480 27.740 -0.193 0.000 2.081 60 C HN 0.634 nan 8.230 nan 0.000 0.476 61 V N 7.000 126.840 119.914 -0.124 0.000 2.444 61 V HA 0.453 4.571 4.120 -0.003 0.000 0.294 61 V C -0.266 175.738 176.094 -0.150 0.000 1.022 61 V CA -0.352 61.891 62.300 -0.095 0.000 0.850 61 V CB 1.478 33.323 31.823 0.036 0.000 0.992 61 V HN 0.790 nan 8.190 nan 0.000 0.426 62 L N 4.358 125.434 121.223 -0.245 0.000 2.295 62 L HA 0.848 5.186 4.340 -0.003 0.000 0.285 62 L C 0.236 176.976 176.870 -0.217 0.000 1.035 62 L CA -0.416 54.154 54.840 -0.449 0.000 0.806 62 L CB 1.687 43.227 42.059 -0.866 0.000 1.214 62 L HN 0.742 nan 8.230 nan 0.000 0.426 63 A N 3.304 126.110 122.820 -0.023 0.000 2.335 63 A HA 0.885 5.204 4.320 -0.003 0.000 0.304 63 A C -0.726 177.106 177.584 0.413 0.000 1.118 63 A CA -0.410 51.713 52.037 0.143 0.000 0.757 63 A CB 1.562 20.611 19.000 0.081 0.000 1.188 63 A HN 0.753 nan 8.150 nan 0.000 0.460 64 A N 2.016 125.032 122.820 0.328 0.000 2.408 64 A HA 0.786 5.105 4.320 -0.003 0.000 0.295 64 A C 0.295 177.988 177.584 0.183 0.000 1.040 64 A CA 0.058 52.291 52.037 0.327 0.000 0.707 64 A CB 1.012 20.216 19.000 0.341 0.000 1.235 64 A HN 1.811 nan 8.150 nan 0.000 0.418 65 G N -0.044 108.849 108.800 0.156 0.000 2.621 65 G HA2 0.392 4.350 3.960 -0.003 0.000 0.271 65 G HA3 0.392 4.350 3.960 -0.003 0.000 0.271 65 G C 0.606 175.546 174.900 0.068 0.000 1.236 65 G CA 0.338 45.495 45.100 0.094 0.000 0.958 65 G HN 0.890 nan 8.290 nan 0.000 0.512 66 E N -0.493 119.735 120.200 0.047 0.000 2.077 66 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 66 E C 2.351 178.965 176.600 0.023 0.000 0.989 66 E CA 1.782 58.203 56.400 0.034 0.000 0.800 66 E CB -0.004 29.712 29.700 0.026 0.000 0.746 66 E HN 0.738 nan 8.360 nan 0.000 0.452 67 E N 0.624 120.837 120.200 0.022 0.000 2.051 67 E HA -0.236 4.112 4.350 -0.003 0.000 0.192 67 E C 1.609 178.202 176.600 -0.011 0.000 0.991 67 E CA 1.597 58.002 56.400 0.008 0.000 0.799 67 E CB -0.351 29.356 29.700 0.012 0.000 0.748 67 E HN 0.195 nan 8.360 nan 0.000 0.449 68 D N 0.884 121.278 120.400 -0.010 0.000 2.271 68 D HA -0.166 4.472 4.640 -0.003 0.000 0.207 68 D C 1.651 177.898 176.300 -0.089 0.000 0.983 68 D CA 0.958 54.911 54.000 -0.078 0.000 0.878 68 D CB -0.171 40.589 40.800 -0.068 0.000 0.920 68 D HN 0.263 nan 8.370 nan 0.000 0.479 69 E N 0.121 120.304 120.200 -0.028 0.000 2.204 69 E HA -0.079 4.269 4.350 -0.003 0.000 0.195 69 E C 1.907 178.487 176.600 -0.034 0.000 0.990 69 E CA 0.753 57.143 56.400 -0.016 0.000 0.821 69 E CB -0.349 29.358 29.700 0.013 0.000 0.750 69 E HN 0.328 nan 8.360 nan 0.000 0.477 70 G N 0.769 109.546 108.800 -0.038 0.000 3.523 70 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.270 70 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.270 70 G C -0.172 174.693 174.900 -0.058 0.000 1.134 70 G CA -0.328 44.749 45.100 -0.038 0.000 0.825 70 G HN -0.060 nan 8.290 nan 0.000 0.534 71 D N 0.940 121.282 120.400 -0.096 0.000 2.485 71 D HA 0.229 4.868 4.640 -0.003 0.000 0.221 71 D C 1.499 177.720 176.300 -0.132 0.000 1.112 71 D CA -0.619 53.310 54.000 -0.119 0.000 0.911 71 D CB 0.401 41.097 40.800 -0.174 0.000 1.019 71 D HN 0.135 nan 8.370 nan 0.000 0.516 72 I N 2.375 122.897 120.570 -0.081 0.000 2.226 72 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 72 I C 2.384 178.462 176.117 -0.065 0.000 1.100 72 I CA 1.060 62.322 61.300 -0.064 0.000 1.374 72 I CB -0.101 37.879 38.000 -0.034 0.000 1.057 72 I HN 0.393 nan 8.210 nan 0.000 0.413 73 A N 0.885 123.674 122.820 -0.050 0.000 1.877 73 A HA -0.194 4.124 4.320 -0.003 0.000 0.216 73 A C 2.411 179.984 177.584 -0.019 0.000 1.186 73 A CA 1.403 53.442 52.037 0.005 0.000 0.620 73 A CB -0.821 18.200 19.000 0.035 0.000 0.822 73 A HN 0.435 nan 8.150 nan 0.000 0.443 74 L N -0.817 120.286 121.223 -0.199 0.000 2.017 74 L HA -0.210 4.129 4.340 -0.003 0.000 0.208 74 L C 2.715 179.239 176.870 -0.578 0.000 1.073 74 L CA 1.812 56.376 54.840 -0.461 0.000 0.745 74 L CB -0.522 41.143 42.059 -0.658 0.000 0.894 74 L HN 0.427 nan 8.230 nan 0.000 0.432 75 Q N -0.170 119.380 119.800 -0.417 0.000 2.124 75 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 75 Q C 2.154 178.129 176.000 -0.042 0.000 0.977 75 Q CA 1.211 56.866 55.803 -0.247 0.000 0.850 75 Q CB -0.252 28.415 28.738 -0.118 0.000 0.901 75 Q HN 0.516 nan 8.270 nan 0.000 0.429 76 I N 0.394 120.943 120.570 -0.035 0.000 2.226 76 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 76 I C 2.280 178.401 176.117 0.008 0.000 1.100 76 I CA 1.371 62.667 61.300 -0.007 0.000 1.374 76 I CB -1.246 36.736 38.000 -0.031 0.000 1.057 76 I HN 0.321 nan 8.210 nan 0.000 0.413 77 H N -0.184 118.870 119.070 -0.027 0.000 2.352 77 H HA -0.184 4.370 4.556 -0.003 0.000 0.299 77 H C 2.262 177.703 175.328 0.188 0.000 1.097 77 H CA 1.590 57.655 56.048 0.029 0.000 1.311 77 H CB -0.092 29.634 29.762 -0.060 0.000 1.377 77 H HN 0.167 nan 8.280 nan 0.000 0.504 78 F N 0.948 120.939 119.950 0.069 0.000 2.134 78 F HA -0.159 4.366 4.527 -0.003 0.000 0.299 78 F C 2.734 178.547 175.800 0.022 0.000 1.097 78 F CA 1.004 59.022 58.000 0.030 0.000 1.264 78 F CB -1.145 37.862 39.000 0.012 0.000 1.001 78 F HN 0.062 nan 8.300 nan 0.000 0.479 79 T N 0.835 115.516 114.554 0.211 0.000 2.720 79 T HA -0.170 4.179 4.350 -0.003 0.000 0.268 79 T C 2.349 177.101 174.700 0.086 0.000 1.037 79 T CA 1.224 63.392 62.100 0.113 0.000 1.144 79 T CB -0.503 68.405 68.868 0.068 0.000 0.864 79 T HN 0.150 nan 8.240 nan 0.000 0.444 80 L N -0.012 121.254 121.223 0.073 0.000 2.044 80 L HA 0.028 4.366 4.340 -0.003 0.000 0.205 80 L C 2.446 179.372 176.870 0.093 0.000 1.075 80 L CA 1.129 56.001 54.840 0.053 0.000 0.747 80 L CB -0.490 41.559 42.059 -0.017 0.000 0.903 80 L HN 0.246 nan 8.230 nan 0.000 0.435 81 I N -0.444 120.185 120.570 0.097 0.000 2.226 81 I HA -0.322 3.846 4.170 -0.003 0.000 0.245 81 I C 2.718 178.900 176.117 0.107 0.000 1.100 81 I CA 1.348 62.701 61.300 0.088 0.000 1.374 81 I CB -0.229 37.803 38.000 0.054 0.000 1.057 81 I HN 0.360 nan 8.210 nan 0.000 0.413 82 Q N 1.052 120.891 119.800 0.064 0.000 2.079 82 Q HA -0.191 4.147 4.340 -0.003 0.000 0.200 82 Q C 2.321 178.352 176.000 0.051 0.000 0.974 82 Q CA 1.742 57.565 55.803 0.032 0.000 0.840 82 Q CB -0.090 28.657 28.738 0.016 0.000 0.898 82 Q HN 0.513 nan 8.270 nan 0.000 0.430 83 A N 0.394 123.256 122.820 0.070 0.000 1.883 83 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 83 A C 1.889 179.510 177.584 0.062 0.000 1.186 83 A CA 1.415 53.482 52.037 0.051 0.000 0.624 83 A CB -1.106 17.927 19.000 0.055 0.000 0.822 83 A HN 0.630 nan 8.150 nan 0.000 0.444 84 F N 0.497 120.436 119.950 -0.019 0.000 2.095 84 F HA -0.274 4.251 4.527 -0.002 0.000 0.298 84 F C 2.549 178.334 175.800 -0.025 0.000 1.104 84 F CA 1.851 59.840 58.000 -0.018 0.000 1.232 84 F CB -0.657 38.337 39.000 -0.009 0.000 0.987 84 F HN 0.316 nan 8.300 nan 0.000 0.475 85 C N -0.177 119.199 119.300 0.125 0.000 2.413 85 C HA -0.247 4.211 4.460 -0.003 0.000 0.276 85 C C 3.089 178.027 174.990 -0.088 0.000 1.236 85 C CA 1.208 60.230 59.018 0.007 0.000 1.735 85 C CB -1.724 26.030 27.740 0.023 0.000 2.031 85 C HN 0.731 nan 8.230 nan 0.000 0.474 86 C N 0.283 119.542 119.300 -0.068 0.000 2.432 86 C HA -0.111 4.347 4.460 -0.003 0.000 0.277 86 C C 2.496 177.410 174.990 -0.127 0.000 1.249 86 C CA 0.957 59.927 59.018 -0.080 0.000 1.725 86 C CB -1.481 26.221 27.740 -0.064 0.000 2.028 86 C HN 0.629 nan 8.230 nan 0.000 0.477 87 E N 0.674 120.775 120.200 -0.165 0.000 2.209 87 E HA -0.131 4.217 4.350 -0.003 0.000 0.196 87 E C 1.098 177.546 176.600 -0.254 0.000 0.993 87 E CA 0.870 57.150 56.400 -0.201 0.000 0.819 87 E CB -0.171 29.401 29.700 -0.212 0.000 0.745 87 E HN 0.695 nan 8.360 nan 0.000 0.477 88 N N 0.740 119.241 118.700 -0.333 0.000 2.234 88 N HA -0.005 4.734 4.740 -0.003 0.000 0.227 88 N C -0.818 174.592 175.510 -0.167 0.000 1.151 88 N CA 0.081 52.945 53.050 -0.310 0.000 0.865 88 N CB 0.787 38.952 38.487 -0.538 0.000 1.066 88 N HN 0.044 nan 8.380 nan 0.000 0.515 89 D N 1.231 121.557 120.400 -0.124 0.000 2.811 89 D HA -0.180 4.458 4.640 -0.003 0.000 0.231 89 D C -0.169 176.109 176.300 -0.036 0.000 1.157 89 D CA 0.799 54.760 54.000 -0.064 0.000 0.716 89 D CB -1.135 39.636 40.800 -0.048 0.000 1.077 89 D HN 0.455 nan 8.370 nan 0.000 0.428 90 I N 1.351 121.893 120.570 -0.047 0.000 2.352 90 I HA 0.053 4.221 4.170 -0.003 0.000 0.290 90 I C 0.856 176.942 176.117 -0.052 0.000 1.036 90 I CA -0.486 60.802 61.300 -0.020 0.000 1.336 90 I CB 0.813 38.812 38.000 -0.003 0.000 1.407 90 I HN -0.224 nan 8.210 nan 0.000 0.497 91 D N 7.010 127.393 120.400 -0.029 0.000 2.455 91 D HA 0.249 4.888 4.640 -0.003 0.000 0.241 91 D C -0.306 175.714 176.300 -0.466 0.000 1.138 91 D CA 0.609 54.550 54.000 -0.100 0.000 0.877 91 D CB 1.608 42.498 40.800 0.150 0.000 1.187 91 D HN 0.387 nan 8.370 nan 0.000 0.451 92 I N 1.558 121.886 120.570 -0.402 0.000 2.571 92 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 92 I C -1.080 174.865 176.117 -0.287 0.000 1.115 92 I CA -0.681 60.351 61.300 -0.447 0.000 1.045 92 I CB 1.606 39.469 38.000 -0.227 0.000 1.238 92 I HN 0.159 nan 8.210 nan 0.000 0.424 93 V N 4.110 123.848 119.914 -0.292 0.000 2.960 93 V HA 0.704 4.823 4.120 -0.003 0.000 0.315 93 V C -0.586 175.466 176.094 -0.071 0.000 1.087 93 V CA -0.842 61.426 62.300 -0.053 0.000 0.982 93 V CB 1.912 33.801 31.823 0.109 0.000 1.039 93 V HN 0.745 nan 8.190 nan 0.000 0.437 94 R N 1.225 121.714 120.500 -0.018 0.000 2.598 94 R HA 0.894 5.232 4.340 -0.003 0.000 0.279 94 R C -1.466 174.841 176.300 0.012 0.000 0.984 94 R CA -0.742 55.339 56.100 -0.031 0.000 0.999 94 R CB 2.181 32.473 30.300 -0.013 0.000 1.114 94 R HN 0.631 nan 8.270 nan 0.000 0.493 95 V N 0.113 120.034 119.914 0.011 0.000 2.888 95 V HA 0.370 4.488 4.120 -0.003 0.000 0.309 95 V C 0.377 176.497 176.094 0.043 0.000 1.114 95 V CA -0.430 61.884 62.300 0.023 0.000 0.940 95 V CB 2.154 33.983 31.823 0.011 0.000 1.021 95 V HN 1.038 nan 8.190 nan 0.000 0.426 96 G N 1.398 110.223 108.800 0.041 0.000 3.393 96 G HA2 0.179 4.137 3.960 -0.003 0.000 0.255 96 G HA3 0.179 4.137 3.960 -0.003 0.000 0.255 96 G C -0.097 174.830 174.900 0.045 0.000 1.097 96 G CA 0.114 45.247 45.100 0.054 0.000 0.780 96 G HN 0.553 nan 8.290 nan 0.000 0.540 97 D N 0.705 121.122 120.400 0.028 0.000 2.420 97 D HA 0.277 4.916 4.640 -0.003 0.000 0.255 97 D C 1.229 177.531 176.300 0.003 0.000 1.185 97 D CA -0.468 53.540 54.000 0.014 0.000 0.904 97 D CB 1.815 42.612 40.800 -0.005 0.000 1.102 97 D HN -0.128 nan 8.370 nan 0.000 0.534 98 V N 3.670 123.590 119.914 0.010 0.000 2.307 98 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 98 V C 2.174 178.234 176.094 -0.057 0.000 1.045 98 V CA 1.612 63.892 62.300 -0.032 0.000 1.024 98 V CB -0.269 31.519 31.823 -0.058 0.000 0.651 98 V HN 0.463 nan 8.190 nan 0.000 0.449 99 Q N -0.075 119.702 119.800 -0.038 0.000 2.061 99 Q HA -0.228 4.111 4.340 -0.003 0.000 0.204 99 Q C 2.340 178.315 176.000 -0.042 0.000 0.984 99 Q CA 1.974 57.755 55.803 -0.038 0.000 0.846 99 Q CB -0.496 28.229 28.738 -0.023 0.000 0.902 99 Q HN 0.491 nan 8.270 nan 0.000 0.421 100 R N 0.107 120.581 120.500 -0.044 0.000 2.092 100 R HA -0.092 4.246 4.340 -0.003 0.000 0.231 100 R C 1.852 178.106 176.300 -0.076 0.000 1.119 100 R CA 0.820 56.883 56.100 -0.062 0.000 0.970 100 R CB -0.608 29.651 30.300 -0.069 0.000 0.864 100 R HN 0.322 nan 8.270 nan 0.000 0.440 101 L N 0.033 121.219 121.223 -0.062 0.000 2.046 101 L HA 0.007 4.345 4.340 -0.003 0.000 0.208 101 L C 2.068 178.909 176.870 -0.049 0.000 1.077 101 L CA 2.202 57.008 54.840 -0.056 0.000 0.747 101 L CB -0.826 41.208 42.059 -0.041 0.000 0.896 101 L HN 0.255 nan 8.230 nan 0.000 0.432 102 A N -0.535 122.255 122.820 -0.051 0.000 1.873 102 A HA -0.050 4.269 4.320 -0.003 0.000 0.215 102 A C 2.474 180.040 177.584 -0.030 0.000 1.186 102 A CA 1.658 53.669 52.037 -0.042 0.000 0.616 102 A CB -1.218 17.751 19.000 -0.052 0.000 0.823 102 A HN 0.563 nan 8.150 nan 0.000 0.442 103 A N 0.198 122.997 122.820 -0.034 0.000 1.892 103 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 103 A C 2.130 179.703 177.584 -0.019 0.000 1.188 103 A CA 1.805 53.826 52.037 -0.026 0.000 0.631 103 A CB -0.735 18.244 19.000 -0.034 0.000 0.822 103 A HN 0.520 nan 8.150 nan 0.000 0.447 104 I N -0.240 120.306 120.570 -0.039 0.000 2.179 104 I HA -0.161 4.007 4.170 -0.003 0.000 0.242 104 I C 1.672 177.804 176.117 0.024 0.000 1.088 104 I CA 1.151 62.443 61.300 -0.013 0.000 1.357 104 I CB -0.524 37.432 38.000 -0.074 0.000 1.051 104 I HN 0.405 nan 8.210 nan 0.000 0.409 105 V N -0.576 119.344 119.914 0.009 0.000 3.709 105 V HA 0.530 4.648 4.120 -0.003 0.000 0.276 105 V C 0.936 177.038 176.094 0.014 0.000 0.967 105 V CA -0.549 61.762 62.300 0.018 0.000 0.944 105 V CB -0.392 31.438 31.823 0.012 0.000 1.243 105 V HN 0.179 nan 8.190 nan 0.000 0.413 106 G N -1.367 107.442 108.800 0.015 0.000 2.554 106 G HA2 0.520 4.479 3.960 -0.003 0.000 0.238 106 G HA3 0.520 4.479 3.960 -0.003 0.000 0.238 106 G C 0.674 175.576 174.900 0.005 0.000 1.259 106 G CA 0.156 45.263 45.100 0.012 0.000 0.843 106 G HN 2.445 nan 8.290 nan 0.000 0.582 107 A N -0.174 122.649 122.820 0.004 0.000 2.667 107 A HA 0.132 4.450 4.320 -0.003 0.000 0.298 107 A C 1.100 178.681 177.584 -0.004 0.000 1.483 107 A CA 1.572 53.609 52.037 0.001 0.000 0.738 107 A CB -1.374 17.626 19.000 0.001 0.000 1.067 107 A HN 2.266 nan 8.150 nan 0.000 0.451 108 G N -1.059 107.740 108.800 -0.003 0.000 3.107 108 G HA2 0.715 4.674 3.960 -0.003 0.000 0.232 108 G HA3 0.715 4.674 3.960 -0.003 0.000 0.232 108 G C -0.149 174.749 174.900 -0.003 0.000 1.339 108 G CA 0.164 45.260 45.100 -0.007 0.000 1.033 108 G HN 1.205 nan 8.290 nan 0.000 0.567 109 E N 1.145 121.342 120.200 -0.004 0.000 4.156 109 E HA -0.137 4.211 4.350 -0.003 0.000 0.158 109 E C 0.006 176.605 176.600 -0.001 0.000 1.861 109 E CA 1.219 57.618 56.400 -0.001 0.000 0.926 109 E CB -1.300 28.401 29.700 0.002 0.000 1.062 109 E HN 0.747 nan 8.360 nan 0.000 0.347 110 E N -2.196 118.002 120.200 -0.002 0.000 9.214 110 E HA -0.056 4.292 4.350 -0.003 0.000 0.465 110 E C -0.323 176.275 176.600 -0.003 0.000 1.407 110 E CA 0.994 57.393 56.400 -0.002 0.000 2.446 110 E CB -1.024 28.675 29.700 -0.000 0.000 1.031 110 E HN 1.311 nan 8.360 nan 0.000 0.329 111 A N 0.163 122.982 122.820 -0.002 0.000 2.045 111 A HA 0.512 4.830 4.320 -0.003 0.000 0.298 111 A C -0.041 177.543 177.584 -0.001 0.000 1.052 111 A CA 0.115 52.151 52.037 -0.003 0.000 0.961 111 A CB 0.461 19.457 19.000 -0.006 0.000 1.350 111 A HN 1.054 nan 8.150 nan 0.000 0.352 112 G N 1.628 110.429 108.800 0.001 0.000 2.389 112 G HA2 0.667 4.625 3.960 -0.003 0.000 0.287 112 G HA3 0.667 4.625 3.960 -0.003 0.000 0.287 112 G C 0.736 175.638 174.900 0.003 0.000 1.126 112 G CA 0.833 45.934 45.100 0.002 0.000 1.073 112 G HN 2.527 nan 8.290 nan 0.000 0.429 113 A N 3.553 126.375 122.820 0.004 0.000 1.736 113 A HA -0.019 4.300 4.320 -0.003 0.000 0.241 113 A C -1.449 176.137 177.584 0.004 0.000 1.265 113 A CA -0.457 51.583 52.037 0.006 0.000 0.638 113 A CB -1.770 17.234 19.000 0.007 0.000 1.317 113 A HN 0.841 nan 8.150 nan 0.000 0.231 114 P HA 0.116 nan 4.420 nan 0.000 0.261 114 P C 0.971 178.263 177.300 -0.013 0.000 1.133 114 P CA 1.753 64.852 63.100 -0.003 0.000 0.756 114 P CB 0.300 32.002 31.700 0.003 0.000 0.726 115 G N 2.487 111.275 108.800 -0.020 0.000 2.469 115 G HA2 0.176 4.134 3.960 -0.003 0.000 0.293 115 G HA3 0.176 4.134 3.960 -0.003 0.000 0.293 115 G C -0.502 174.361 174.900 -0.063 0.000 0.982 115 G CA -0.071 45.010 45.100 -0.033 0.000 1.401 115 G HN 0.353 nan 8.290 nan 0.000 0.453 116 D N 2.020 122.367 120.400 -0.088 0.000 2.330 116 D HA 0.265 4.904 4.640 -0.003 0.000 0.249 116 D C -0.376 175.762 176.300 -0.270 0.000 1.306 116 D CA -0.394 53.491 54.000 -0.193 0.000 0.956 116 D CB 1.348 42.069 40.800 -0.130 0.000 1.261 116 D HN 0.243 nan 8.370 nan 0.000 0.544 117 L N 0.287 121.348 121.223 -0.269 0.000 2.296 117 L HA 0.524 4.862 4.340 -0.003 0.000 0.286 117 L C 0.907 177.613 176.870 -0.274 0.000 1.023 117 L CA -0.374 54.344 54.840 -0.202 0.000 0.812 117 L CB 0.889 42.901 42.059 -0.079 0.000 1.223 117 L HN 0.256 nan 8.230 nan 0.000 0.421 118 H N 0.861 119.967 119.070 0.061 0.000 2.622 118 H HA 0.318 4.872 4.556 -0.003 0.000 0.269 118 H C -0.437 174.964 175.328 0.122 0.000 0.977 118 H CA 0.077 56.222 56.048 0.162 0.000 1.179 118 H CB 1.222 31.119 29.762 0.225 0.000 1.458 118 H HN 0.657 nan 8.280 nan 0.000 0.531 119 C N 1.846 121.217 119.300 0.118 0.000 2.701 119 C HA 0.514 4.973 4.460 -0.003 0.000 0.336 119 C C -1.428 173.568 174.990 0.010 0.000 1.123 119 C CA -0.661 58.373 59.018 0.026 0.000 1.326 119 C CB 0.251 28.011 27.740 0.034 0.000 1.833 119 C HN 0.132 nan 8.230 nan 0.000 0.473 120 I N 6.029 126.599 120.570 -0.001 0.000 2.498 120 I HA 0.523 4.691 4.170 -0.003 0.000 0.290 120 I C -0.391 175.744 176.117 0.030 0.000 1.032 120 I CA -0.605 60.709 61.300 0.023 0.000 1.073 120 I CB 1.669 39.694 38.000 0.042 0.000 1.251 120 I HN 0.563 nan 8.210 nan 0.000 0.426 121 L N 6.224 127.473 121.223 0.042 0.000 2.317 121 L HA 0.600 4.938 4.340 -0.003 0.000 0.281 121 L C -0.488 176.433 176.870 0.085 0.000 1.024 121 L CA -0.714 54.162 54.840 0.059 0.000 0.810 121 L CB 2.195 44.283 42.059 0.048 0.000 1.240 121 L HN 0.372 nan 8.230 nan 0.000 0.427 122 I N 1.664 122.310 120.570 0.125 0.000 2.362 122 I HA 0.292 4.460 4.170 -0.003 0.000 0.289 122 I C -0.138 176.040 176.117 0.101 0.000 0.994 122 I CA 0.191 61.560 61.300 0.115 0.000 1.158 122 I CB 1.840 39.922 38.000 0.137 0.000 1.315 122 I HN 0.562 nan 8.210 nan 0.000 0.451 123 S N 4.774 120.516 115.700 0.071 0.000 2.638 123 S HA 0.432 4.901 4.470 -0.003 0.000 0.298 123 S C -0.274 174.353 174.600 0.046 0.000 1.111 123 S CA -0.985 57.251 58.200 0.061 0.000 1.027 123 S CB 1.095 64.328 63.200 0.054 0.000 1.064 123 S HN 0.497 nan 8.310 nan 0.000 0.525 124 N N 3.257 121.981 118.700 0.039 0.000 2.454 124 N HA 0.086 4.824 4.740 -0.003 0.000 0.260 124 N C -1.586 173.942 175.510 0.030 0.000 1.218 124 N CA -0.804 52.261 53.050 0.026 0.000 0.904 124 N CB 0.686 39.186 38.487 0.022 0.000 1.065 124 N HN 0.429 nan 8.380 nan 0.000 0.462 125 P HA -0.091 nan 4.420 nan 0.000 0.221 125 P C -0.286 177.037 177.300 0.038 0.000 1.155 125 P CA 0.378 63.502 63.100 0.040 0.000 0.812 125 P CB 0.217 31.950 31.700 0.056 0.000 0.801 126 N N 1.687 120.406 118.700 0.033 0.000 2.984 126 N HA -0.199 4.539 4.740 -0.003 0.000 0.307 126 N C 0.663 176.195 175.510 0.035 0.000 1.085 126 N CA 0.673 53.742 53.050 0.032 0.000 0.820 126 N CB -0.249 38.253 38.487 0.025 0.000 0.977 126 N HN 0.480 nan 8.380 nan 0.000 0.615 127 E N 1.035 121.260 120.200 0.043 0.000 2.476 127 E HA -0.042 4.306 4.350 -0.003 0.000 0.196 127 E C -0.584 176.038 176.600 0.037 0.000 1.029 127 E CA -0.138 56.285 56.400 0.039 0.000 0.896 127 E CB 0.280 30.006 29.700 0.043 0.000 1.012 127 E HN 0.339 nan 8.360 nan 0.000 0.475 128 D N -0.290 120.133 120.400 0.039 0.000 2.947 128 D HA -0.175 4.464 4.640 -0.003 0.000 0.224 128 D C -0.167 176.170 176.300 0.061 0.000 1.132 128 D CA 0.902 54.927 54.000 0.042 0.000 0.801 128 D CB -1.464 39.356 40.800 0.034 0.000 1.097 128 D HN 0.340 nan 8.370 nan 0.000 0.431 129 A N -0.681 122.184 122.820 0.074 0.000 2.301 129 A HA 0.437 4.756 4.320 -0.003 0.000 0.287 129 A C -0.047 177.648 177.584 0.186 0.000 1.274 129 A CA -0.306 51.800 52.037 0.114 0.000 0.865 129 A CB 0.330 19.394 19.000 0.106 0.000 1.324 129 A HN 0.191 nan 8.150 nan 0.000 0.508 130 W N 0.657 121.955 121.300 -0.005 0.000 2.251 130 W HA 0.330 4.988 4.660 -0.002 0.000 0.327 130 W C 0.236 176.750 176.519 -0.008 0.000 1.361 130 W CA -0.391 56.949 57.345 -0.008 0.000 1.234 130 W CB 0.571 30.023 29.460 -0.012 0.000 1.212 130 W HN 0.347 nan 8.180 nan 0.000 0.557 131 K N 6.081 126.386 120.400 -0.159 0.000 2.231 131 K HA 0.014 4.332 4.320 -0.003 0.000 0.255 131 K C -0.548 175.622 176.600 -0.717 0.000 1.108 131 K CA -0.262 55.842 56.287 -0.304 0.000 0.997 131 K CB -0.237 32.169 32.500 -0.156 0.000 1.549 131 K HN 0.440 nan 8.250 nan 0.000 0.419 132 D N 4.094 123.942 120.400 -0.920 0.000 2.472 132 D HA -0.027 4.612 4.640 -0.003 0.000 0.248 132 D C -1.651 174.246 176.300 -0.671 0.000 1.174 132 D CA -1.469 51.776 54.000 -1.260 0.000 0.883 132 D CB 1.282 41.557 40.800 -0.875 0.000 1.149 132 D HN 0.208 nan 8.370 nan 0.000 0.488 133 P HA -0.018 nan 4.420 nan 0.000 0.223 133 P C 0.944 178.103 177.300 -0.236 0.000 1.151 133 P CA 0.765 63.693 63.100 -0.287 0.000 0.787 133 P CB 0.161 31.756 31.700 -0.176 0.000 0.788 134 A N 0.151 122.805 122.820 -0.276 0.000 1.948 134 A HA -0.204 4.115 4.320 -0.003 0.000 0.220 134 A C 2.174 179.601 177.584 -0.260 0.000 1.177 134 A CA 1.326 53.228 52.037 -0.225 0.000 0.636 134 A CB -1.660 17.217 19.000 -0.206 0.000 0.815 134 A HN 0.171 nan 8.150 nan 0.000 0.449 135 L N -0.772 120.277 121.223 -0.290 0.000 2.042 135 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 135 L C 2.625 179.380 176.870 -0.193 0.000 1.076 135 L CA 2.394 57.066 54.840 -0.279 0.000 0.749 135 L CB -0.413 41.512 42.059 -0.223 0.000 0.893 135 L HN 0.682 nan 8.230 nan 0.000 0.432 136 E N 0.193 120.302 120.200 -0.152 0.000 2.047 136 E HA -0.321 4.027 4.350 -0.003 0.000 0.191 136 E C 2.139 178.708 176.600 -0.052 0.000 0.987 136 E CA 1.555 57.904 56.400 -0.085 0.000 0.799 136 E CB 0.051 29.700 29.700 -0.086 0.000 0.752 136 E HN 0.277 nan 8.360 nan 0.000 0.449 137 K N 0.778 121.136 120.400 -0.070 0.000 2.074 137 K HA -0.164 4.155 4.320 -0.003 0.000 0.209 137 K C 2.044 178.650 176.600 0.009 0.000 1.048 137 K CA 1.523 57.793 56.287 -0.028 0.000 0.926 137 K CB -0.407 32.062 32.500 -0.052 0.000 0.713 137 K HN 0.201 nan 8.250 nan 0.000 0.444 138 L N 0.288 121.463 121.223 -0.079 0.000 2.093 138 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 138 L C 2.604 179.575 176.870 0.168 0.000 1.085 138 L CA 1.319 56.131 54.840 -0.048 0.000 0.755 138 L CB -0.554 41.246 42.059 -0.433 0.000 0.904 138 L HN 0.318 nan 8.230 nan 0.000 0.435 139 S N 0.088 115.848 115.700 0.099 0.000 2.368 139 S HA -0.184 4.284 4.470 -0.003 0.000 0.225 139 S C 1.919 176.606 174.600 0.145 0.000 1.030 139 S CA 1.274 59.569 58.200 0.160 0.000 0.999 139 S CB -0.191 63.063 63.200 0.090 0.000 0.844 139 S HN 0.284 nan 8.310 nan 0.000 0.459 140 L N 0.891 122.180 121.223 0.109 0.000 2.017 140 L HA 0.025 4.363 4.340 -0.003 0.000 0.208 140 L C 1.935 178.879 176.870 0.123 0.000 1.073 140 L CA 2.004 56.899 54.840 0.091 0.000 0.745 140 L CB -1.102 40.997 42.059 0.067 0.000 0.894 140 L HN 0.463 nan 8.230 nan 0.000 0.432 141 F N -0.168 119.798 119.950 0.026 0.000 2.065 141 F HA -0.336 4.189 4.527 -0.003 0.000 0.298 141 F C 2.503 178.331 175.800 0.046 0.000 1.112 141 F CA 2.238 60.257 58.000 0.032 0.000 1.212 141 F CB -0.734 38.289 39.000 0.039 0.000 0.975 141 F HN 0.206 nan 8.300 nan 0.000 0.476 142 C N 0.390 119.843 119.300 0.254 0.000 2.422 142 C HA -0.142 4.316 4.460 -0.003 0.000 0.279 142 C C 2.628 177.628 174.990 0.018 0.000 1.305 142 C CA 1.147 60.242 59.018 0.129 0.000 1.757 142 C CB -1.281 26.597 27.740 0.231 0.000 1.962 142 C HN 0.552 nan 8.230 nan 0.000 0.499 143 E N 0.764 120.985 120.200 0.035 0.000 2.051 143 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 143 E C 2.056 178.625 176.600 -0.052 0.000 0.991 143 E CA 1.197 57.604 56.400 0.012 0.000 0.799 143 E CB -0.154 29.561 29.700 0.025 0.000 0.748 143 E HN 0.662 nan 8.360 nan 0.000 0.449 144 E N 0.072 120.209 120.200 -0.106 0.000 2.160 144 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 144 E C 2.134 178.588 176.600 -0.243 0.000 0.991 144 E CA 0.993 57.292 56.400 -0.167 0.000 0.810 144 E CB 0.060 29.644 29.700 -0.192 0.000 0.742 144 E HN 0.030 nan 8.360 nan 0.000 0.466 145 S N 0.218 115.730 115.700 -0.314 0.000 2.345 145 S HA -0.077 4.391 4.470 -0.003 0.000 0.219 145 S C 1.797 176.218 174.600 -0.299 0.000 1.031 145 S CA 0.689 58.689 58.200 -0.333 0.000 0.984 145 S CB -0.070 62.928 63.200 -0.337 0.000 0.874 145 S HN 0.186 nan 8.310 nan 0.000 0.451 146 R N 1.462 121.864 120.500 -0.162 0.000 2.119 146 R HA -0.114 4.224 4.340 -0.003 0.000 0.246 146 R C 2.531 178.730 176.300 -0.168 0.000 1.146 146 R CA 1.722 57.775 56.100 -0.079 0.000 0.962 146 R CB -0.573 29.855 30.300 0.214 0.000 0.863 146 R HN 0.531 nan 8.270 nan 0.000 0.442 147 S N -0.524 115.110 115.700 -0.109 0.000 2.555 147 S HA -0.010 4.459 4.470 -0.003 0.000 0.230 147 S C 1.445 175.961 174.600 -0.140 0.000 0.978 147 S CA 0.513 58.668 58.200 -0.075 0.000 0.934 147 S CB 0.536 63.705 63.200 -0.052 0.000 0.766 147 S HN 0.087 nan 8.310 nan 0.000 0.533 148 V N 1.956 121.721 119.914 -0.248 0.000 3.159 148 V HA 0.248 4.366 4.120 -0.003 0.000 0.333 148 V C -0.214 175.642 176.094 -0.397 0.000 1.424 148 V CA -0.181 61.969 62.300 -0.251 0.000 1.125 148 V CB -0.764 30.932 31.823 -0.211 0.000 1.075 148 V HN 0.529 nan 8.190 nan 0.000 0.482 149 N N 1.316 119.608 118.700 -0.680 0.000 2.741 149 N HA -0.178 4.560 4.740 -0.003 0.000 0.250 149 N C -0.059 174.631 175.510 -1.367 0.000 1.115 149 N CA 1.229 53.524 53.050 -1.257 0.000 0.724 149 N CB -0.976 37.213 38.487 -0.497 0.000 1.090 149 N HN 0.579 nan 8.380 nan 0.000 0.558 150 D N -0.397 119.409 120.400 -0.989 0.000 2.485 150 D HA 0.224 4.862 4.640 -0.003 0.000 0.221 150 D C 0.834 176.832 176.300 -0.503 0.000 1.112 150 D CA -0.496 53.129 54.000 -0.624 0.000 0.911 150 D CB -0.154 40.437 40.800 -0.348 0.000 1.019 150 D HN 0.293 nan 8.370 nan 0.000 0.516 151 W N 2.285 123.569 121.300 -0.027 0.000 2.453 151 W HA 0.018 4.677 4.660 -0.002 0.000 0.289 151 W C 1.497 178.003 176.519 -0.022 0.000 1.215 151 W CA -0.173 57.157 57.345 -0.026 0.000 1.297 151 W CB 0.260 29.708 29.460 -0.021 0.000 1.113 151 W HN 0.265 nan 8.180 nan 0.000 0.551 152 V N 3.978 123.986 119.914 0.156 0.000 2.192 152 V HA 0.347 4.465 4.120 -0.003 0.000 0.264 152 V C -2.062 174.063 176.094 0.051 0.000 1.155 152 V CA -2.557 59.797 62.300 0.091 0.000 1.005 152 V CB -0.624 31.251 31.823 0.086 0.000 1.201 152 V HN -0.255 nan 8.190 nan 0.000 0.468 153 P HA 0.279 nan 4.420 nan 0.000 0.275 153 P C -0.289 177.097 177.300 0.143 0.000 1.227 153 P CA 0.341 63.493 63.100 0.086 0.000 0.781 153 P CB 1.328 33.101 31.700 0.122 0.000 0.906 154 S N 2.192 117.986 115.700 0.156 0.000 2.578 154 S HA 0.713 5.182 4.470 -0.003 0.000 0.301 154 S C -0.251 174.462 174.600 0.187 0.000 1.091 154 S CA -0.858 57.425 58.200 0.138 0.000 1.032 154 S CB 0.924 64.175 63.200 0.085 0.000 1.064 154 S HN 0.320 nan 8.310 nan 0.000 0.508 155 I N 1.661 122.282 120.570 0.085 0.000 2.465 155 I HA 0.366 4.535 4.170 -0.003 0.000 0.291 155 I C 0.152 176.269 176.117 -0.001 0.000 1.014 155 I CA -0.384 60.912 61.300 -0.007 0.000 1.093 155 I CB 2.383 40.291 38.000 -0.153 0.000 1.267 155 I HN 0.616 nan 8.210 nan 0.000 0.431 156 T N 6.080 120.634 114.554 -0.000 0.000 2.934 156 T HA 0.513 4.861 4.350 -0.003 0.000 0.283 156 T C -0.026 174.665 174.700 -0.014 0.000 1.005 156 T CA -0.522 61.582 62.100 0.006 0.000 1.041 156 T CB 0.911 69.794 68.868 0.025 0.000 1.042 156 T HN 0.268 nan 8.240 nan 0.000 0.505 157 L N 4.980 126.196 121.223 -0.011 0.000 2.477 157 L HA 0.161 4.499 4.340 -0.003 0.000 0.272 157 L C -0.901 175.964 176.870 -0.008 0.000 1.157 157 L CA -1.319 53.510 54.840 -0.019 0.000 0.889 157 L CB 0.644 42.691 42.059 -0.019 0.000 1.158 157 L HN 0.560 nan 8.230 nan 0.000 0.473 158 P HA -0.167 nan 4.420 nan 0.000 0.216 158 P C 0.630 177.935 177.300 0.009 0.000 1.153 158 P CA 0.703 63.806 63.100 0.006 0.000 0.848 158 P CB 0.123 31.831 31.700 0.014 0.000 0.787 159 E N 0.000 120.205 120.200 0.008 0.000 2.725 159 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 159 E CA 0.000 56.403 56.400 0.005 0.000 0.976 159 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440