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 2o6h_1_B DATA FIRST_RESID 11 DATA SEQUENCE DAPHLLIVEA RFYDDLADAL LDGAKAALDE AGATYDVVTV PGALEIPATI DATA SEQUENCE SFALDGADNG GTEYDGFVAL GTVIRGETYH FDIVSNESCR ALTDLSVEES DATA SEQUENCE IAIGNGILTV ENEEQAWVRA RREDKDKGGF AARAALTMIG LRKKFGA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.295 176.300 -0.009 0.000 2.045 11 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 11 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 12 A N 2.248 125.064 122.820 -0.007 0.000 2.366 12 A HA 0.548 4.867 4.320 -0.001 0.000 0.249 12 A C -2.154 175.446 177.584 0.028 0.000 1.084 12 A CA -0.483 51.560 52.037 0.010 0.000 0.794 12 A CB -0.204 18.802 19.000 0.010 0.000 1.034 12 A HN 0.230 nan 8.150 nan 0.000 0.491 13 P HA 0.144 nan 4.420 nan 0.000 0.271 13 P C -1.087 176.279 177.300 0.110 0.000 1.216 13 P CA 0.393 63.528 63.100 0.059 0.000 0.776 13 P CB 0.514 32.240 31.700 0.044 0.000 0.881 14 H N 2.570 121.633 119.070 -0.011 0.000 2.646 14 H HA 0.497 5.053 4.556 -0.001 0.000 0.328 14 H C -0.645 174.727 175.328 0.072 0.000 0.998 14 H CA -0.559 55.490 56.048 0.002 0.000 1.225 14 H CB 0.180 29.892 29.762 -0.083 0.000 1.457 14 H HN 0.192 nan 8.280 nan 0.000 0.505 15 L N 3.923 125.053 121.223 -0.156 0.000 2.313 15 L HA 0.456 4.795 4.340 -0.001 0.000 0.268 15 L C -0.784 175.975 176.870 -0.185 0.000 1.010 15 L CA -1.555 53.196 54.840 -0.149 0.000 0.814 15 L CB 1.507 43.497 42.059 -0.115 0.000 1.304 15 L HN 0.407 nan 8.230 nan 0.000 0.441 16 L N 1.843 122.773 121.223 -0.488 0.000 2.296 16 L HA 0.507 4.846 4.340 -0.001 0.000 0.286 16 L C -0.602 176.122 176.870 -0.244 0.000 1.023 16 L CA 0.054 54.555 54.840 -0.564 0.000 0.812 16 L CB 1.140 42.524 42.059 -1.126 0.000 1.223 16 L HN 0.370 nan 8.230 nan 0.000 0.421 17 I N 6.225 126.708 120.570 -0.145 0.000 2.306 17 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 17 I C -0.658 175.419 176.117 -0.068 0.000 1.036 17 I CA -0.636 60.596 61.300 -0.113 0.000 1.221 17 I CB 1.297 39.198 38.000 -0.164 0.000 1.385 17 I HN 0.271 nan 8.210 nan 0.000 0.472 18 V N 6.846 126.734 119.914 -0.043 0.000 2.334 18 V HA 0.178 4.297 4.120 -0.001 0.000 0.267 18 V C 0.166 176.239 176.094 -0.034 0.000 1.040 18 V CA -0.593 61.689 62.300 -0.030 0.000 0.866 18 V CB 0.827 32.632 31.823 -0.029 0.000 1.019 18 V HN 0.764 nan 8.190 nan 0.000 0.468 19 E N 4.022 124.209 120.200 -0.023 0.000 2.151 19 E HA 0.746 5.095 4.350 -0.001 0.000 0.275 19 E C -0.320 176.281 176.600 0.003 0.000 0.936 19 E CA -0.793 55.597 56.400 -0.016 0.000 0.777 19 E CB 1.868 31.560 29.700 -0.013 0.000 1.108 19 E HN 0.622 nan 8.360 nan 0.000 0.401 20 A N 4.381 127.205 122.820 0.007 0.000 2.310 20 A HA 0.218 4.537 4.320 -0.001 0.000 0.300 20 A C 0.077 177.705 177.584 0.074 0.000 1.269 20 A CA -0.621 51.437 52.037 0.035 0.000 0.909 20 A CB 0.039 19.051 19.000 0.020 0.000 1.144 20 A HN 0.725 nan 8.150 nan 0.000 0.540 21 R N 3.381 123.926 120.500 0.076 0.000 3.171 21 R HA 0.331 4.670 4.340 -0.001 0.000 0.241 21 R C -0.415 175.939 176.300 0.090 0.000 1.421 21 R CA -0.226 55.920 56.100 0.077 0.000 1.444 21 R CB -0.284 30.038 30.300 0.036 0.000 1.247 21 R HN 0.775 nan 8.270 nan 0.000 0.636 22 F N 1.686 121.618 119.950 -0.029 0.000 2.222 22 F HA 0.176 4.702 4.527 -0.001 0.000 0.285 22 F C -0.237 175.420 175.800 -0.238 0.000 1.068 22 F CA 0.651 58.559 58.000 -0.154 0.000 1.265 22 F CB 0.355 39.238 39.000 -0.195 0.000 1.087 22 F HN 0.257 nan 8.300 nan 0.000 0.511 23 Y N 1.473 121.874 120.300 0.170 0.000 2.504 23 Y HA 0.202 4.751 4.550 -0.001 0.000 0.339 23 Y C 0.905 176.818 175.900 0.020 0.000 0.974 23 Y CA -1.000 57.140 58.100 0.067 0.000 1.232 23 Y CB 0.381 38.892 38.460 0.086 0.000 1.108 23 Y HN 0.088 nan 8.280 nan 0.000 0.509 24 D N 1.439 121.905 120.400 0.109 0.000 2.127 24 D HA -0.243 4.397 4.640 -0.001 0.000 0.190 24 D C 1.168 177.534 176.300 0.109 0.000 1.000 24 D CA 2.297 56.348 54.000 0.084 0.000 0.839 24 D CB 0.202 41.034 40.800 0.054 0.000 0.955 24 D HN 0.631 nan 8.370 nan 0.000 0.446 25 D N -0.199 120.300 120.400 0.165 0.000 2.087 25 D HA -0.126 4.513 4.640 -0.001 0.000 0.192 25 D C 2.123 178.492 176.300 0.115 0.000 0.993 25 D CA 0.659 54.804 54.000 0.243 0.000 0.828 25 D CB -0.368 40.703 40.800 0.451 0.000 0.968 25 D HN 0.167 nan 8.370 nan 0.000 0.448 26 L N 0.448 121.576 121.223 -0.157 0.000 2.079 26 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 26 L C 2.436 179.182 176.870 -0.206 0.000 1.081 26 L CA 1.154 55.672 54.840 -0.536 0.000 0.752 26 L CB -0.450 41.236 42.059 -0.622 0.000 0.896 26 L HN 0.021 nan 8.230 nan 0.000 0.433 27 A N -0.190 122.600 122.820 -0.050 0.000 1.908 27 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 27 A C 1.951 179.533 177.584 -0.004 0.000 1.181 27 A CA 2.136 54.170 52.037 -0.006 0.000 0.627 27 A CB -0.549 18.477 19.000 0.042 0.000 0.818 27 A HN 0.387 nan 8.150 nan 0.000 0.445 28 D N -0.113 120.303 120.400 0.026 0.000 2.178 28 D HA -0.007 4.632 4.640 -0.001 0.000 0.202 28 D C 2.207 178.535 176.300 0.047 0.000 0.974 28 D CA 1.294 55.323 54.000 0.047 0.000 0.841 28 D CB -0.340 40.511 40.800 0.085 0.000 0.953 28 D HN 0.450 nan 8.370 nan 0.000 0.478 29 A N 0.955 123.798 122.820 0.039 0.000 1.841 29 A HA -0.111 4.208 4.320 -0.001 0.000 0.214 29 A C 2.400 179.987 177.584 0.006 0.000 1.195 29 A CA 0.823 52.892 52.037 0.054 0.000 0.611 29 A CB -0.878 18.135 19.000 0.021 0.000 0.835 29 A HN 0.175 nan 8.150 nan 0.000 0.443 30 L N -1.088 120.109 121.223 -0.042 0.000 2.042 30 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 30 L C 2.593 179.442 176.870 -0.035 0.000 1.076 30 L CA 1.230 56.045 54.840 -0.040 0.000 0.749 30 L CB -0.495 41.529 42.059 -0.058 0.000 0.893 30 L HN 0.446 nan 8.230 nan 0.000 0.432 31 L N 0.401 121.605 121.223 -0.032 0.000 2.027 31 L HA -0.237 4.102 4.340 -0.001 0.000 0.206 31 L C 2.105 178.951 176.870 -0.041 0.000 1.074 31 L CA 2.136 56.947 54.840 -0.048 0.000 0.745 31 L CB -0.625 41.416 42.059 -0.031 0.000 0.898 31 L HN 0.298 nan 8.230 nan 0.000 0.433 32 D N -1.064 119.334 120.400 -0.003 0.000 2.126 32 D HA -0.204 4.435 4.640 -0.001 0.000 0.190 32 D C 2.122 178.425 176.300 0.006 0.000 1.001 32 D CA 1.837 55.846 54.000 0.015 0.000 0.841 32 D CB -0.602 40.225 40.800 0.044 0.000 0.949 32 D HN 0.375 nan 8.370 nan 0.000 0.446 33 G N -0.231 108.574 108.800 0.008 0.000 2.402 33 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.216 33 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.216 33 G C 1.737 176.626 174.900 -0.017 0.000 1.162 33 G CA 1.224 46.330 45.100 0.010 0.000 0.777 33 G HN 0.492 nan 8.290 nan 0.000 0.539 34 A N 1.152 123.941 122.820 -0.052 0.000 1.851 34 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 34 A C 2.299 179.790 177.584 -0.154 0.000 1.195 34 A CA 2.124 54.100 52.037 -0.103 0.000 0.622 34 A CB -0.491 18.426 19.000 -0.138 0.000 0.831 34 A HN 0.362 nan 8.150 nan 0.000 0.444 35 K N -0.407 119.875 120.400 -0.197 0.000 2.063 35 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 35 K C 2.349 178.938 176.600 -0.019 0.000 1.048 35 K CA 1.112 57.259 56.287 -0.233 0.000 0.928 35 K CB -0.418 31.999 32.500 -0.138 0.000 0.713 35 K HN 0.466 nan 8.250 nan 0.000 0.442 36 A N 1.800 124.623 122.820 0.005 0.000 1.859 36 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 36 A C 2.437 180.049 177.584 0.046 0.000 1.209 36 A CA 2.440 54.501 52.037 0.040 0.000 0.639 36 A CB -1.150 17.870 19.000 0.033 0.000 0.835 36 A HN 0.377 nan 8.150 nan 0.000 0.450 37 A N -0.587 122.250 122.820 0.028 0.000 1.892 37 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 37 A C 2.230 179.845 177.584 0.052 0.000 1.188 37 A CA 1.767 53.825 52.037 0.036 0.000 0.631 37 A CB -0.740 18.275 19.000 0.024 0.000 0.822 37 A HN 0.521 nan 8.150 nan 0.000 0.447 38 L N -0.732 120.524 121.223 0.053 0.000 2.046 38 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 38 L C 2.212 179.194 176.870 0.186 0.000 1.077 38 L CA 1.411 56.328 54.840 0.127 0.000 0.747 38 L CB -0.712 41.444 42.059 0.161 0.000 0.896 38 L HN 0.323 nan 8.230 nan 0.000 0.432 39 D N -0.029 120.491 120.400 0.200 0.000 2.084 39 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 39 D C 2.015 178.371 176.300 0.093 0.000 0.990 39 D CA 1.273 55.370 54.000 0.162 0.000 0.826 39 D CB -0.066 40.822 40.800 0.146 0.000 0.971 39 D HN 0.330 nan 8.370 nan 0.000 0.453 40 E N 0.453 120.698 120.200 0.076 0.000 2.049 40 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 40 E C 1.755 178.385 176.600 0.050 0.000 1.007 40 E CA 1.264 57.697 56.400 0.055 0.000 0.809 40 E CB -0.087 29.642 29.700 0.048 0.000 0.749 40 E HN 0.163 nan 8.360 nan 0.000 0.450 41 A N -0.049 122.804 122.820 0.056 0.000 2.259 41 A HA 0.061 4.380 4.320 -0.001 0.000 0.212 41 A C 1.664 179.276 177.584 0.046 0.000 1.178 41 A CA 1.183 53.249 52.037 0.048 0.000 0.734 41 A CB -0.830 18.200 19.000 0.050 0.000 0.774 41 A HN 0.541 nan 8.150 nan 0.000 0.481 42 G N -2.238 106.592 108.800 0.050 0.000 2.160 42 G HA2 0.071 4.030 3.960 -0.001 0.000 0.251 42 G HA3 0.071 4.030 3.960 -0.001 0.000 0.251 42 G C 0.292 175.215 174.900 0.039 0.000 1.008 42 G CA 0.506 45.628 45.100 0.037 0.000 0.724 42 G HN 1.646 nan 8.290 nan 0.000 0.514 43 A N -0.173 122.689 122.820 0.070 0.000 2.303 43 A HA 0.924 5.243 4.320 -0.001 0.000 0.317 43 A C 0.699 178.325 177.584 0.069 0.000 1.149 43 A CA 0.702 52.790 52.037 0.084 0.000 0.822 43 A CB 0.899 19.966 19.000 0.111 0.000 1.131 43 A HN 1.617 nan 8.150 nan 0.000 0.493 44 T N -1.048 113.534 114.554 0.047 0.000 2.936 44 T HA 0.811 5.160 4.350 -0.001 0.000 0.282 44 T C -0.475 174.208 174.700 -0.029 0.000 1.003 44 T CA -0.259 61.780 62.100 -0.102 0.000 1.005 44 T CB 0.967 69.865 68.868 0.049 0.000 1.097 44 T HN 1.389 nan 8.240 nan 0.000 0.532 45 Y N -2.476 117.876 120.300 0.086 0.000 2.779 45 Y HA 0.733 5.282 4.550 -0.001 0.000 0.340 45 Y C -1.722 174.179 175.900 0.001 0.000 1.252 45 Y CA -1.514 56.477 58.100 -0.182 0.000 1.072 45 Y CB 0.337 38.731 38.460 -0.109 0.000 1.343 45 Y HN 0.586 nan 8.280 nan 0.000 0.450 46 D N 0.271 120.812 120.400 0.236 0.000 2.477 46 D HA 0.688 5.327 4.640 -0.001 0.000 0.234 46 D C -1.307 175.102 176.300 0.183 0.000 1.048 46 D CA -0.518 53.641 54.000 0.264 0.000 0.959 46 D CB 3.000 44.004 40.800 0.339 0.000 1.408 46 D HN 0.454 nan 8.370 nan 0.000 0.496 47 V N 1.002 121.003 119.914 0.145 0.000 2.577 47 V HA 0.396 4.515 4.120 -0.001 0.000 0.303 47 V C -0.424 175.706 176.094 0.059 0.000 1.042 47 V CA -0.853 61.490 62.300 0.072 0.000 0.872 47 V CB 2.089 33.953 31.823 0.069 0.000 0.998 47 V HN 0.323 nan 8.190 nan 0.000 0.423 48 V N 4.459 124.392 119.914 0.031 0.000 2.604 48 V HA 0.701 4.820 4.120 -0.001 0.000 0.305 48 V C -0.016 176.095 176.094 0.028 0.000 1.043 48 V CA 0.122 62.447 62.300 0.041 0.000 0.888 48 V CB 2.478 34.329 31.823 0.046 0.000 0.995 48 V HN 0.981 nan 8.190 nan 0.000 0.429 49 T N 6.562 121.137 114.554 0.036 0.000 2.795 49 T HA 0.643 4.992 4.350 -0.001 0.000 0.282 49 T C -0.379 174.342 174.700 0.034 0.000 0.980 49 T CA -0.315 61.802 62.100 0.029 0.000 1.012 49 T CB 1.292 70.178 68.868 0.029 0.000 0.936 49 T HN 1.047 nan 8.240 nan 0.000 0.457 50 V N 1.849 121.780 119.914 0.029 0.000 2.769 50 V HA 0.614 4.734 4.120 -0.001 0.000 0.312 50 V C -1.956 174.165 176.094 0.044 0.000 1.061 50 V CA -2.445 59.874 62.300 0.033 0.000 0.931 50 V CB 1.922 33.753 31.823 0.013 0.000 1.010 50 V HN 0.476 nan 8.190 nan 0.000 0.433 51 P HA 0.048 nan 4.420 nan 0.000 0.214 51 P C 0.664 178.057 177.300 0.155 0.000 1.163 51 P CA 1.993 65.141 63.100 0.081 0.000 0.883 51 P CB 0.194 31.935 31.700 0.069 0.000 0.788 52 G N -2.497 106.367 108.800 0.107 0.000 2.619 52 G HA2 0.466 4.425 3.960 -0.001 0.000 0.296 52 G HA3 0.466 4.425 3.960 -0.001 0.000 0.296 52 G C 0.801 175.690 174.900 -0.018 0.000 1.334 52 G CA 0.041 45.189 45.100 0.080 0.000 0.934 52 G HN 0.114 nan 8.290 nan 0.000 0.476 53 A N 0.493 123.272 122.820 -0.069 0.000 2.054 53 A HA -0.103 4.216 4.320 -0.001 0.000 0.223 53 A C 2.258 179.771 177.584 -0.117 0.000 1.169 53 A CA 1.551 53.528 52.037 -0.100 0.000 0.655 53 A CB -0.465 18.451 19.000 -0.140 0.000 0.812 53 A HN 0.603 nan 8.150 nan 0.000 0.462 54 L N -0.208 120.944 121.223 -0.118 0.000 2.191 54 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 54 L C 1.960 178.766 176.870 -0.107 0.000 1.103 54 L CA 1.364 56.133 54.840 -0.119 0.000 0.769 54 L CB -0.438 41.559 42.059 -0.103 0.000 0.908 54 L HN 0.555 nan 8.230 nan 0.000 0.438 55 E N -0.348 119.800 120.200 -0.088 0.000 2.463 55 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 55 E C 1.932 178.444 176.600 -0.148 0.000 1.041 55 E CA 0.150 56.485 56.400 -0.108 0.000 0.879 55 E CB 0.097 29.762 29.700 -0.058 0.000 0.997 55 E HN 0.512 nan 8.360 nan 0.000 0.478 56 I N 2.533 123.023 120.570 -0.133 0.000 2.142 56 I HA -0.174 3.995 4.170 -0.001 0.000 0.240 56 I C -0.345 175.651 176.117 -0.201 0.000 1.078 56 I CA 1.313 62.528 61.300 -0.142 0.000 1.343 56 I CB -1.301 36.628 38.000 -0.119 0.000 1.046 56 I HN 0.061 nan 8.210 nan 0.000 0.405 57 P HA -0.168 nan 4.420 nan 0.000 0.218 57 P C 1.307 178.419 177.300 -0.313 0.000 1.149 57 P CA 1.930 64.886 63.100 -0.240 0.000 0.817 57 P CB -0.012 31.571 31.700 -0.196 0.000 0.785 58 A N -0.275 122.328 122.820 -0.361 0.000 1.968 58 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 58 A C 2.295 179.329 177.584 -0.917 0.000 1.169 58 A CA 1.962 53.650 52.037 -0.582 0.000 0.638 58 A CB -1.763 16.901 19.000 -0.559 0.000 0.812 58 A HN 0.173 nan 8.150 nan 0.000 0.446 59 T N 0.423 114.612 114.554 -0.609 0.000 2.777 59 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 59 T C 1.756 176.305 174.700 -0.251 0.000 1.040 59 T CA 1.483 63.335 62.100 -0.413 0.000 1.141 59 T CB -0.372 68.409 68.868 -0.144 0.000 0.868 59 T HN 0.446 nan 8.240 nan 0.000 0.444 60 I N 1.060 121.446 120.570 -0.307 0.000 2.315 60 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 60 I C 2.786 178.715 176.117 -0.314 0.000 1.117 60 I CA 0.865 61.926 61.300 -0.399 0.000 1.404 60 I CB -0.445 37.147 38.000 -0.680 0.000 1.071 60 I HN 0.252 nan 8.210 nan 0.000 0.419 61 S N 1.186 116.705 115.700 -0.303 0.000 2.359 61 S HA -0.229 4.240 4.470 -0.001 0.000 0.223 61 S C 2.141 176.762 174.600 0.034 0.000 1.039 61 S CA 1.617 59.714 58.200 -0.173 0.000 1.042 61 S CB -0.568 62.502 63.200 -0.218 0.000 0.915 61 S HN 0.410 nan 8.310 nan 0.000 0.439 62 F N 1.627 121.555 119.950 -0.037 0.000 2.091 62 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 62 F C 2.874 178.701 175.800 0.045 0.000 1.103 62 F CA 0.605 58.608 58.000 0.004 0.000 1.228 62 F CB -0.597 38.407 39.000 0.008 0.000 0.984 62 F HN 0.373 nan 8.300 nan 0.000 0.477 63 A N 0.663 123.640 122.820 0.262 0.000 1.908 63 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 63 A C 2.149 179.899 177.584 0.277 0.000 1.181 63 A CA 1.402 53.609 52.037 0.284 0.000 0.627 63 A CB -1.044 18.152 19.000 0.327 0.000 0.818 63 A HN 0.382 nan 8.150 nan 0.000 0.445 64 L N -0.492 120.845 121.223 0.189 0.000 1.994 64 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 64 L C 2.226 179.180 176.870 0.140 0.000 1.071 64 L CA 1.629 56.566 54.840 0.163 0.000 0.745 64 L CB -0.866 41.233 42.059 0.066 0.000 0.892 64 L HN 0.340 nan 8.230 nan 0.000 0.431 65 D N 0.266 120.742 120.400 0.127 0.000 2.123 65 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 65 D C 2.073 178.432 176.300 0.098 0.000 0.992 65 D CA 1.661 55.724 54.000 0.104 0.000 0.833 65 D CB -0.301 40.565 40.800 0.109 0.000 0.954 65 D HN 0.417 nan 8.370 nan 0.000 0.455 66 G N 1.173 110.047 108.800 0.123 0.000 2.459 66 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 66 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 66 G C 1.792 176.752 174.900 0.100 0.000 1.183 66 G CA 1.523 46.687 45.100 0.105 0.000 0.776 66 G HN 0.391 nan 8.290 nan 0.000 0.552 67 A N 0.949 123.849 122.820 0.133 0.000 1.948 67 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 67 A C 1.731 179.359 177.584 0.074 0.000 1.177 67 A CA 2.020 54.121 52.037 0.108 0.000 0.636 67 A CB -0.438 18.649 19.000 0.145 0.000 0.815 67 A HN 0.284 nan 8.150 nan 0.000 0.449 68 D N -0.321 120.124 120.400 0.075 0.000 2.395 68 D HA 0.083 4.723 4.640 -0.001 0.000 0.250 68 D C 0.205 176.530 176.300 0.042 0.000 1.203 68 D CA 0.404 54.437 54.000 0.054 0.000 0.872 68 D CB -0.549 40.283 40.800 0.054 0.000 0.941 68 D HN 0.675 nan 8.370 nan 0.000 0.504 69 N N -1.387 117.338 118.700 0.041 0.000 2.193 69 N HA 0.183 4.922 4.740 -0.001 0.000 0.236 69 N C 0.761 176.286 175.510 0.024 0.000 1.347 69 N CA 0.094 53.161 53.050 0.029 0.000 0.812 69 N CB 1.705 40.209 38.487 0.029 0.000 1.297 69 N HN 0.079 nan 8.380 nan 0.000 0.499 70 G N 0.485 109.301 108.800 0.026 0.000 2.176 70 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.253 70 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.253 70 G C 0.495 175.404 174.900 0.016 0.000 0.979 70 G CA -0.117 44.992 45.100 0.016 0.000 0.641 70 G HN 0.458 nan 8.290 nan 0.000 0.530 71 G N -0.558 108.262 108.800 0.033 0.000 2.611 71 G HA2 0.512 4.471 3.960 -0.001 0.000 0.273 71 G HA3 0.512 4.471 3.960 -0.001 0.000 0.273 71 G C 0.507 175.422 174.900 0.024 0.000 1.305 71 G CA 0.546 45.671 45.100 0.041 0.000 1.010 71 G HN 0.703 nan 8.290 nan 0.000 0.509 72 T N 0.178 114.742 114.554 0.016 0.000 2.933 72 T HA 0.168 4.517 4.350 -0.001 0.000 0.306 72 T C 0.216 174.846 174.700 -0.118 0.000 1.045 72 T CA 0.732 62.770 62.100 -0.105 0.000 1.143 72 T CB 0.833 69.587 68.868 -0.189 0.000 1.003 72 T HN 0.524 nan 8.240 nan 0.000 0.540 73 E N 1.983 122.069 120.200 -0.190 0.000 2.133 73 E HA 0.378 4.728 4.350 -0.001 0.000 0.274 73 E C -1.423 175.055 176.600 -0.203 0.000 0.930 73 E CA -0.533 55.817 56.400 -0.084 0.000 0.770 73 E CB 0.489 30.171 29.700 -0.031 0.000 1.104 73 E HN 0.534 nan 8.360 nan 0.000 0.403 74 Y N 2.335 122.630 120.300 -0.009 0.000 2.387 74 Y HA 0.244 4.794 4.550 -0.001 0.000 0.330 74 Y C 0.937 176.741 175.900 -0.159 0.000 1.133 74 Y CA -0.544 57.458 58.100 -0.164 0.000 1.152 74 Y CB 1.564 39.706 38.460 -0.529 0.000 1.215 74 Y HN 0.579 nan 8.280 nan 0.000 0.466 75 D N 1.061 121.460 120.400 -0.000 0.000 2.305 75 D HA 0.166 4.806 4.640 -0.001 0.000 0.206 75 D C 0.627 176.913 176.300 -0.024 0.000 0.974 75 D CA 0.741 54.746 54.000 0.008 0.000 0.871 75 D CB 0.709 41.523 40.800 0.023 0.000 0.947 75 D HN 0.737 nan 8.370 nan 0.000 0.516 76 G N -0.283 108.412 108.800 -0.175 0.000 2.601 76 G HA2 0.467 4.426 3.960 -0.001 0.000 0.291 76 G HA3 0.467 4.426 3.960 -0.001 0.000 0.291 76 G C -1.740 172.876 174.900 -0.473 0.000 1.456 76 G CA -0.766 44.242 45.100 -0.152 0.000 0.804 76 G HN -0.094 nan 8.290 nan 0.000 0.499 77 F N -0.787 119.131 119.950 -0.053 0.000 2.579 77 F HA 0.764 5.291 4.527 -0.001 0.000 0.324 77 F C 0.031 175.767 175.800 -0.107 0.000 1.058 77 F CA -1.101 56.834 58.000 -0.109 0.000 0.944 77 F CB 2.729 41.651 39.000 -0.129 0.000 1.245 77 F HN 0.289 nan 8.300 nan 0.000 0.477 78 V N 1.639 121.580 119.914 0.045 0.000 2.482 78 V HA 0.715 4.834 4.120 -0.001 0.000 0.295 78 V C -0.588 175.485 176.094 -0.034 0.000 1.026 78 V CA -1.013 61.269 62.300 -0.030 0.000 0.856 78 V CB 1.416 33.187 31.823 -0.087 0.000 1.001 78 V HN 0.924 nan 8.190 nan 0.000 0.424 79 A N 6.506 129.297 122.820 -0.048 0.000 2.274 79 A HA 0.893 5.212 4.320 -0.001 0.000 0.309 79 A C -0.766 176.778 177.584 -0.065 0.000 1.226 79 A CA -0.326 51.676 52.037 -0.059 0.000 0.853 79 A CB 0.442 19.398 19.000 -0.073 0.000 1.146 79 A HN 0.807 nan 8.150 nan 0.000 0.518 80 L N 2.565 123.753 121.223 -0.058 0.000 2.385 80 L HA 0.808 5.147 4.340 -0.001 0.000 0.273 80 L C 0.426 177.273 176.870 -0.038 0.000 0.990 80 L CA -0.325 54.484 54.840 -0.052 0.000 0.821 80 L CB 2.378 44.406 42.059 -0.052 0.000 1.279 80 L HN 0.935 nan 8.230 nan 0.000 0.412 81 G N 0.879 109.658 108.800 -0.036 0.000 2.523 81 G HA2 0.636 4.596 3.960 -0.001 0.000 0.291 81 G HA3 0.636 4.596 3.960 -0.001 0.000 0.291 81 G C -1.610 173.278 174.900 -0.019 0.000 1.450 81 G CA -0.353 44.737 45.100 -0.016 0.000 0.790 81 G HN 0.307 nan 8.290 nan 0.000 0.496 82 T N -0.095 114.473 114.554 0.023 0.000 3.071 82 T HA 0.561 4.910 4.350 -0.001 0.000 0.311 82 T C -0.918 173.818 174.700 0.060 0.000 1.042 82 T CA -0.415 61.687 62.100 0.002 0.000 1.028 82 T CB 1.754 70.590 68.868 -0.054 0.000 1.068 82 T HN 0.747 nan 8.240 nan 0.000 0.451 83 V N 4.469 124.397 119.914 0.024 0.000 2.444 83 V HA 0.574 4.693 4.120 -0.001 0.000 0.294 83 V C -0.377 175.873 176.094 0.261 0.000 1.022 83 V CA -0.823 61.532 62.300 0.091 0.000 0.850 83 V CB 1.448 33.216 31.823 -0.092 0.000 0.992 83 V HN 0.807 nan 8.190 nan 0.000 0.426 84 I N 3.771 124.488 120.570 0.245 0.000 2.404 84 I HA 0.512 4.681 4.170 -0.001 0.000 0.293 84 I C 0.301 176.405 176.117 -0.023 0.000 0.992 84 I CA -0.854 60.495 61.300 0.083 0.000 1.149 84 I CB 1.794 39.732 38.000 -0.102 0.000 1.315 84 I HN 0.551 nan 8.210 nan 0.000 0.446 85 R N 4.233 124.381 120.500 -0.586 0.000 2.399 85 R HA 0.276 4.615 4.340 -0.001 0.000 0.324 85 R C 0.356 176.453 176.300 -0.339 0.000 1.030 85 R CA 0.333 55.846 56.100 -0.977 0.000 0.984 85 R CB 0.330 29.877 30.300 -1.254 0.000 0.961 85 R HN 0.840 nan 8.270 nan 0.000 0.433 86 G N 2.531 111.241 108.800 -0.151 0.000 3.434 86 G HA2 0.079 4.039 3.960 -0.001 0.000 0.192 86 G HA3 0.079 4.039 3.960 -0.001 0.000 0.192 86 G C -0.151 174.733 174.900 -0.027 0.000 1.704 86 G CA -0.223 44.858 45.100 -0.032 0.000 0.936 86 G HN 0.664 nan 8.290 nan 0.000 0.623 87 E N -0.890 119.326 120.200 0.027 0.000 2.539 87 E HA 0.173 4.523 4.350 -0.001 0.000 0.215 87 E C -0.155 176.490 176.600 0.076 0.000 0.965 87 E CA 0.035 56.456 56.400 0.036 0.000 1.019 87 E CB 1.169 30.888 29.700 0.032 0.000 1.059 87 E HN 0.177 nan 8.360 nan 0.000 0.496 88 T N 0.148 114.767 114.554 0.108 0.000 2.867 88 T HA 0.074 4.423 4.350 -0.001 0.000 0.282 88 T C 0.080 174.928 174.700 0.247 0.000 1.000 88 T CA -0.450 61.748 62.100 0.162 0.000 1.042 88 T CB 0.986 69.938 68.868 0.140 0.000 0.973 88 T HN 0.071 nan 8.240 nan 0.000 0.465 89 Y N 2.545 122.921 120.300 0.126 0.000 2.483 89 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 89 Y C 2.349 178.347 175.900 0.165 0.000 1.143 89 Y CA 1.584 59.764 58.100 0.133 0.000 1.289 89 Y CB -0.459 38.053 38.460 0.087 0.000 0.983 89 Y HN 0.890 nan 8.280 nan 0.000 0.556 90 H N -0.926 118.163 119.070 0.032 0.000 2.431 90 H HA -0.288 4.267 4.556 -0.001 0.000 0.297 90 H C 2.069 177.325 175.328 -0.120 0.000 1.115 90 H CA 1.823 57.830 56.048 -0.068 0.000 1.277 90 H CB -0.541 29.223 29.762 0.004 0.000 1.372 90 H HN 0.504 nan 8.280 nan 0.000 0.516 91 F N 1.999 121.874 119.950 -0.124 0.000 2.091 91 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 91 F C 1.706 177.349 175.800 -0.262 0.000 1.103 91 F CA 2.228 60.128 58.000 -0.166 0.000 1.228 91 F CB -0.394 38.565 39.000 -0.069 0.000 0.984 91 F HN 0.159 nan 8.300 nan 0.000 0.477 92 D N 0.740 120.887 120.400 -0.421 0.000 2.084 92 D HA -0.188 4.451 4.640 -0.001 0.000 0.194 92 D C 2.431 178.381 176.300 -0.583 0.000 0.990 92 D CA 2.087 55.755 54.000 -0.554 0.000 0.826 92 D CB -0.427 40.065 40.800 -0.513 0.000 0.971 92 D HN 0.357 nan 8.370 nan 0.000 0.453 93 I N 0.461 120.650 120.570 -0.635 0.000 2.118 93 I HA -0.262 3.908 4.170 -0.001 0.000 0.241 93 I C 2.222 178.066 176.117 -0.454 0.000 1.070 93 I CA 0.885 61.894 61.300 -0.485 0.000 1.327 93 I CB -0.289 37.454 38.000 -0.428 0.000 1.034 93 I HN -0.038 nan 8.210 nan 0.000 0.405 94 V N 0.113 119.687 119.914 -0.567 0.000 2.407 94 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 94 V C 2.456 178.302 176.094 -0.414 0.000 1.055 94 V CA 2.077 64.084 62.300 -0.488 0.000 1.049 94 V CB -0.472 31.033 31.823 -0.530 0.000 0.662 94 V HN 0.376 nan 8.190 nan 0.000 0.455 95 S N 0.360 115.751 115.700 -0.515 0.000 2.371 95 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 95 S C 1.873 176.273 174.600 -0.333 0.000 1.029 95 S CA 1.151 59.069 58.200 -0.471 0.000 0.978 95 S CB -0.348 62.426 63.200 -0.709 0.000 0.833 95 S HN 0.613 nan 8.310 nan 0.000 0.466 96 N N 1.466 119.971 118.700 -0.325 0.000 2.106 96 N HA -0.054 4.685 4.740 -0.001 0.000 0.188 96 N C 1.632 177.030 175.510 -0.187 0.000 1.029 96 N CA 1.010 53.925 53.050 -0.225 0.000 0.848 96 N CB -0.408 37.958 38.487 -0.203 0.000 1.007 96 N HN 0.321 nan 8.380 nan 0.000 0.423 97 E N 0.874 120.953 120.200 -0.201 0.000 2.072 97 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 97 E C 2.129 178.634 176.600 -0.158 0.000 0.985 97 E CA 0.924 57.226 56.400 -0.164 0.000 0.801 97 E CB -0.543 29.060 29.700 -0.162 0.000 0.750 97 E HN 0.461 nan 8.360 nan 0.000 0.452 98 S N 0.390 115.983 115.700 -0.179 0.000 2.355 98 S HA -0.144 4.326 4.470 -0.001 0.000 0.222 98 S C 2.423 176.936 174.600 -0.146 0.000 1.031 98 S CA 1.321 59.424 58.200 -0.162 0.000 0.993 98 S CB -0.827 62.270 63.200 -0.170 0.000 0.859 98 S HN 0.266 nan 8.310 nan 0.000 0.453 99 C N 1.613 120.824 119.300 -0.147 0.000 2.450 99 C HA 0.202 4.661 4.460 -0.001 0.000 0.279 99 C C 2.925 177.849 174.990 -0.110 0.000 1.335 99 C CA 0.610 59.554 59.018 -0.123 0.000 1.749 99 C CB -1.380 26.288 27.740 -0.121 0.000 1.963 99 C HN 0.669 nan 8.230 nan 0.000 0.501 100 R N 1.582 122.014 120.500 -0.113 0.000 2.061 100 R HA -0.099 4.240 4.340 -0.001 0.000 0.230 100 R C 2.272 178.515 176.300 -0.096 0.000 1.140 100 R CA 1.835 57.877 56.100 -0.096 0.000 0.940 100 R CB -0.505 29.738 30.300 -0.094 0.000 0.839 100 R HN 0.415 nan 8.270 nan 0.000 0.429 101 A N 1.030 123.786 122.820 -0.108 0.000 2.019 101 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 101 A C 2.164 179.674 177.584 -0.122 0.000 1.164 101 A CA 0.963 52.933 52.037 -0.112 0.000 0.644 101 A CB -0.449 18.478 19.000 -0.122 0.000 0.805 101 A HN 0.435 nan 8.150 nan 0.000 0.449 102 L N -1.115 120.034 121.223 -0.124 0.000 2.109 102 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 102 L C 2.653 179.458 176.870 -0.110 0.000 1.086 102 L CA 1.714 56.477 54.840 -0.129 0.000 0.760 102 L CB -0.285 41.700 42.059 -0.122 0.000 0.910 102 L HN 0.372 nan 8.230 nan 0.000 0.437 103 T N -1.188 113.310 114.554 -0.092 0.000 2.812 103 T HA -0.154 4.195 4.350 -0.001 0.000 0.264 103 T C 1.384 176.040 174.700 -0.073 0.000 1.042 103 T CA 1.161 63.215 62.100 -0.075 0.000 1.140 103 T CB -0.148 68.681 68.868 -0.065 0.000 0.870 103 T HN 0.274 nan 8.240 nan 0.000 0.445 104 D N 0.978 121.332 120.400 -0.076 0.000 2.149 104 D HA -0.059 4.580 4.640 -0.001 0.000 0.198 104 D C 1.974 178.228 176.300 -0.077 0.000 0.990 104 D CA 0.589 54.547 54.000 -0.070 0.000 0.839 104 D CB -0.309 40.449 40.800 -0.070 0.000 0.948 104 D HN 0.143 nan 8.370 nan 0.000 0.460 105 L N 0.935 122.100 121.223 -0.097 0.000 2.056 105 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 105 L C 2.416 179.226 176.870 -0.100 0.000 1.078 105 L CA 1.725 56.496 54.840 -0.115 0.000 0.749 105 L CB -1.005 40.956 42.059 -0.163 0.000 0.901 105 L HN 0.044 nan 8.230 nan 0.000 0.433 106 S N -2.052 113.595 115.700 -0.089 0.000 2.399 106 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 106 S C 1.854 176.427 174.600 -0.045 0.000 1.022 106 S CA 1.381 59.545 58.200 -0.060 0.000 0.983 106 S CB -0.840 62.330 63.200 -0.050 0.000 0.803 106 S HN 0.216 nan 8.310 nan 0.000 0.480 107 V N 1.917 121.800 119.914 -0.051 0.000 2.300 107 V HA -0.008 4.111 4.120 -0.001 0.000 0.241 107 V C 2.676 178.745 176.094 -0.042 0.000 1.034 107 V CA 1.798 64.070 62.300 -0.046 0.000 1.021 107 V CB -0.868 30.927 31.823 -0.047 0.000 0.662 107 V HN 0.472 nan 8.190 nan 0.000 0.458 108 E N -0.054 120.118 120.200 -0.046 0.000 2.204 108 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 108 E C 1.861 178.442 176.600 -0.033 0.000 0.990 108 E CA 1.055 57.432 56.400 -0.040 0.000 0.821 108 E CB 0.049 29.723 29.700 -0.043 0.000 0.750 108 E HN 0.528 nan 8.360 nan 0.000 0.477 109 E N -0.359 119.819 120.200 -0.036 0.000 2.498 109 E HA 0.105 4.454 4.350 -0.001 0.000 0.203 109 E C -0.115 176.484 176.600 -0.001 0.000 1.013 109 E CA 0.045 56.432 56.400 -0.021 0.000 0.927 109 E CB 0.897 30.574 29.700 -0.039 0.000 1.012 109 E HN -0.057 nan 8.360 nan 0.000 0.482 110 S N 0.975 116.670 115.700 -0.009 0.000 3.608 110 S HA -0.190 4.279 4.470 -0.001 0.000 0.382 110 S C 0.369 174.991 174.600 0.035 0.000 0.945 110 S CA 0.726 58.928 58.200 0.004 0.000 1.256 110 S CB -2.272 60.931 63.200 0.005 0.000 0.913 110 S HN 0.448 nan 8.310 nan 0.000 0.518 111 I N -2.675 117.920 120.570 0.042 0.000 2.797 111 I HA 0.923 5.092 4.170 -0.001 0.000 0.307 111 I C 0.112 176.286 176.117 0.096 0.000 1.033 111 I CA -1.567 59.794 61.300 0.103 0.000 1.071 111 I CB 2.015 40.100 38.000 0.142 0.000 1.255 111 I HN 0.169 nan 8.210 nan 0.000 0.445 112 A N 5.675 128.575 122.820 0.133 0.000 2.302 112 A HA 0.723 5.042 4.320 -0.001 0.000 0.295 112 A C -0.431 177.223 177.584 0.116 0.000 1.235 112 A CA -0.313 51.780 52.037 0.095 0.000 0.876 112 A CB -0.185 18.860 19.000 0.076 0.000 1.133 112 A HN 0.652 nan 8.150 nan 0.000 0.533 113 I N 2.647 123.249 120.570 0.054 0.000 2.436 113 I HA 0.431 4.600 4.170 -0.001 0.000 0.289 113 I C 0.654 176.752 176.117 -0.032 0.000 1.010 113 I CA -0.530 60.791 61.300 0.035 0.000 1.098 113 I CB 2.303 40.297 38.000 -0.009 0.000 1.266 113 I HN 0.687 nan 8.210 nan 0.000 0.434 114 G N 4.197 112.966 108.800 -0.052 0.000 2.347 114 G HA2 0.168 4.127 3.960 -0.001 0.000 0.314 114 G HA3 0.168 4.127 3.960 -0.001 0.000 0.314 114 G C -0.469 174.355 174.900 -0.126 0.000 1.126 114 G CA -0.381 44.640 45.100 -0.131 0.000 0.929 114 G HN 0.575 nan 8.290 nan 0.000 0.441 115 N N 2.171 120.784 118.700 -0.144 0.000 2.469 115 N HA 0.221 4.960 4.740 -0.001 0.000 0.239 115 N C 0.724 176.171 175.510 -0.105 0.000 1.053 115 N CA -0.260 52.724 53.050 -0.110 0.000 0.937 115 N CB 1.268 39.702 38.487 -0.089 0.000 1.163 115 N HN 0.447 nan 8.380 nan 0.000 0.509 116 G N 3.827 112.574 108.800 -0.088 0.000 4.291 116 G HA2 0.272 4.232 3.960 -0.001 0.000 0.304 116 G HA3 0.272 4.232 3.960 -0.001 0.000 0.304 116 G C 0.218 175.088 174.900 -0.051 0.000 1.264 116 G CA -0.288 44.775 45.100 -0.062 0.000 1.039 116 G HN 0.575 nan 8.290 nan 0.000 0.578 117 I N 1.694 122.230 120.570 -0.056 0.000 2.307 117 I HA 0.211 4.380 4.170 -0.001 0.000 0.287 117 I C -0.344 175.740 176.117 -0.055 0.000 1.054 117 I CA -0.853 60.409 61.300 -0.063 0.000 1.218 117 I CB 1.296 39.244 38.000 -0.086 0.000 1.398 117 I HN -0.115 nan 8.210 nan 0.000 0.475 118 L N 5.880 127.075 121.223 -0.047 0.000 2.461 118 L HA 0.149 4.489 4.340 -0.001 0.000 0.272 118 L C 0.821 177.675 176.870 -0.026 0.000 1.197 118 L CA 0.932 55.751 54.840 -0.036 0.000 0.836 118 L CB 0.356 42.381 42.059 -0.057 0.000 1.105 118 L HN 0.498 nan 8.230 nan 0.000 0.477 119 T N 2.031 116.593 114.554 0.013 0.000 3.542 119 T HA 0.361 4.710 4.350 -0.001 0.000 0.276 119 T C -0.161 174.669 174.700 0.217 0.000 1.412 119 T CA -0.396 61.757 62.100 0.087 0.000 1.664 119 T CB 0.167 69.015 68.868 -0.034 0.000 0.863 119 T HN 0.397 nan 8.240 nan 0.000 0.661 120 V N -0.487 119.516 119.914 0.149 0.000 3.369 120 V HA 0.665 4.784 4.120 -0.001 0.000 0.309 120 V C 1.132 177.212 176.094 -0.023 0.000 1.069 120 V CA -0.450 61.887 62.300 0.061 0.000 1.042 120 V CB 1.261 33.074 31.823 -0.017 0.000 1.192 120 V HN 0.218 nan 8.190 nan 0.000 0.447 121 E N 0.801 120.943 120.200 -0.097 0.000 2.340 121 E HA 0.192 4.541 4.350 -0.001 0.000 0.194 121 E C -0.111 176.391 176.600 -0.163 0.000 0.996 121 E CA 0.739 57.017 56.400 -0.204 0.000 0.869 121 E CB 0.049 29.666 29.700 -0.138 0.000 0.835 121 E HN 1.041 nan 8.360 nan 0.000 0.493 122 N N -2.467 116.173 118.700 -0.100 0.000 2.823 122 N HA 0.062 4.801 4.740 -0.001 0.000 0.251 122 N C 0.061 175.537 175.510 -0.056 0.000 1.392 122 N CA -0.610 52.397 53.050 -0.071 0.000 0.864 122 N CB 0.441 38.905 38.487 -0.039 0.000 1.481 122 N HN -0.178 nan 8.380 nan 0.000 0.508 123 E N -0.183 119.997 120.200 -0.034 0.000 2.233 123 E HA -0.344 4.006 4.350 -0.001 0.000 0.199 123 E C 1.089 177.770 176.600 0.135 0.000 1.004 123 E CA 1.657 58.063 56.400 0.010 0.000 0.819 123 E CB 0.130 29.892 29.700 0.105 0.000 0.738 123 E HN 0.701 nan 8.360 nan 0.000 0.478 124 E N 0.405 120.668 120.200 0.104 0.000 2.012 124 E HA -0.309 4.041 4.350 -0.001 0.000 0.197 124 E C 2.092 178.755 176.600 0.105 0.000 1.007 124 E CA 1.718 58.190 56.400 0.120 0.000 0.816 124 E CB -0.146 29.588 29.700 0.058 0.000 0.762 124 E HN 0.376 nan 8.360 nan 0.000 0.451 125 Q N 0.289 120.112 119.800 0.039 0.000 2.112 125 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 125 Q C 2.240 178.238 176.000 -0.003 0.000 0.987 125 Q CA 1.706 57.519 55.803 0.017 0.000 0.858 125 Q CB -0.315 28.419 28.738 -0.006 0.000 0.905 125 Q HN 0.433 nan 8.270 nan 0.000 0.420 126 A N 0.584 123.367 122.820 -0.062 0.000 1.859 126 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 126 A C 1.691 179.166 177.584 -0.181 0.000 1.198 126 A CA 1.667 53.595 52.037 -0.181 0.000 0.629 126 A CB -1.347 17.445 19.000 -0.348 0.000 0.830 126 A HN 0.572 nan 8.150 nan 0.000 0.446 127 W N 0.066 121.345 121.300 -0.035 0.000 2.325 127 W HA -0.179 4.480 4.660 -0.001 0.000 0.299 127 W C 2.251 178.764 176.519 -0.011 0.000 1.215 127 W CA 1.743 59.077 57.345 -0.019 0.000 1.244 127 W CB -0.540 28.910 29.460 -0.017 0.000 1.140 127 W HN 0.217 nan 8.180 nan 0.000 0.523 128 V N 0.036 120.063 119.914 0.188 0.000 2.490 128 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 128 V C 1.916 178.052 176.094 0.071 0.000 1.061 128 V CA 1.926 64.294 62.300 0.114 0.000 1.064 128 V CB -0.917 30.949 31.823 0.071 0.000 0.670 128 V HN 0.212 nan 8.190 nan 0.000 0.461 129 R N 0.386 120.908 120.500 0.036 0.000 2.128 129 R HA 0.290 4.629 4.340 -0.001 0.000 0.211 129 R C 2.474 178.777 176.300 0.004 0.000 1.067 129 R CA 1.016 57.124 56.100 0.014 0.000 1.010 129 R CB -0.498 29.799 30.300 -0.006 0.000 0.922 129 R HN 0.474 nan 8.270 nan 0.000 0.457 130 A N 1.727 124.523 122.820 -0.040 0.000 1.873 130 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 130 A C 0.861 178.462 177.584 0.028 0.000 1.186 130 A CA 0.654 52.645 52.037 -0.078 0.000 0.616 130 A CB -0.309 18.511 19.000 -0.300 0.000 0.823 130 A HN 0.148 nan 8.150 nan 0.000 0.442 131 R N -0.444 120.134 120.500 0.130 0.000 2.585 131 R HA 0.119 4.459 4.340 -0.001 0.000 0.275 131 R C 1.276 177.634 176.300 0.097 0.000 1.018 131 R CA 0.313 56.513 56.100 0.166 0.000 1.072 131 R CB 0.342 30.764 30.300 0.204 0.000 0.953 131 R HN 0.551 nan 8.270 nan 0.000 0.419 132 R N 2.254 122.806 120.500 0.086 0.000 2.073 132 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 132 R C 0.748 177.081 176.300 0.055 0.000 1.120 132 R CA 1.517 57.654 56.100 0.062 0.000 0.967 132 R CB 0.244 30.578 30.300 0.056 0.000 0.862 132 R HN 0.596 nan 8.270 nan 0.000 0.436 133 E N 0.600 120.835 120.200 0.059 0.000 2.409 133 E HA -0.064 4.285 4.350 -0.001 0.000 0.198 133 E C 0.354 176.979 176.600 0.042 0.000 1.024 133 E CA 0.711 57.138 56.400 0.045 0.000 0.861 133 E CB -0.006 29.718 29.700 0.041 0.000 0.788 133 E HN 0.343 nan 8.360 nan 0.000 0.521 134 D N -0.460 119.972 120.400 0.054 0.000 2.871 134 D HA 0.182 4.821 4.640 -0.001 0.000 0.223 134 D C 1.452 177.773 176.300 0.036 0.000 1.225 134 D CA 0.798 54.827 54.000 0.048 0.000 1.188 134 D CB -0.001 40.842 40.800 0.071 0.000 1.105 134 D HN -0.114 nan 8.370 nan 0.000 0.444 135 K N 0.232 120.652 120.400 0.035 0.000 2.555 135 K HA -0.018 4.301 4.320 -0.001 0.000 0.193 135 K C 0.478 177.096 176.600 0.030 0.000 1.032 135 K CA 1.048 57.345 56.287 0.017 0.000 1.004 135 K CB -1.133 31.373 32.500 0.010 0.000 0.804 135 K HN 0.509 nan 8.250 nan 0.000 0.496 136 D N 0.632 121.060 120.400 0.047 0.000 3.028 136 D HA -0.186 4.453 4.640 -0.001 0.000 0.201 136 D C 0.917 177.270 176.300 0.089 0.000 1.273 136 D CA 0.713 54.748 54.000 0.059 0.000 0.678 136 D CB -0.534 40.301 40.800 0.058 0.000 0.910 136 D HN 0.395 nan 8.370 nan 0.000 0.390 137 K N 0.581 121.031 120.400 0.085 0.000 2.288 137 K HA 0.013 4.332 4.320 -0.001 0.000 0.201 137 K C 2.120 178.782 176.600 0.102 0.000 1.048 137 K CA 1.007 57.379 56.287 0.141 0.000 0.956 137 K CB -0.322 32.237 32.500 0.097 0.000 0.746 137 K HN 0.473 nan 8.250 nan 0.000 0.461 138 G N 0.709 109.535 108.800 0.044 0.000 2.408 138 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 138 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 138 G C 1.621 176.523 174.900 0.002 0.000 1.150 138 G CA 0.918 46.018 45.100 0.000 0.000 0.776 138 G HN 0.411 nan 8.290 nan 0.000 0.542 139 G N 0.221 109.048 108.800 0.044 0.000 2.430 139 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.216 139 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.216 139 G C 1.557 176.517 174.900 0.100 0.000 1.146 139 G CA 0.738 45.869 45.100 0.052 0.000 0.793 139 G HN 0.319 nan 8.290 nan 0.000 0.537 140 F N 2.695 122.638 119.950 -0.012 0.000 2.186 140 F HA 0.142 4.668 4.527 -0.001 0.000 0.299 140 F C 2.567 178.361 175.800 -0.010 0.000 1.090 140 F CA 0.833 58.829 58.000 -0.008 0.000 1.307 140 F CB -0.429 38.567 39.000 -0.007 0.000 1.019 140 F HN 0.211 nan 8.300 nan 0.000 0.489 141 A N 0.540 123.201 122.820 -0.265 0.000 1.898 141 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 141 A C 2.482 179.925 177.584 -0.236 0.000 1.181 141 A CA 1.675 53.500 52.037 -0.354 0.000 0.620 141 A CB -1.533 17.354 19.000 -0.189 0.000 0.819 141 A HN 0.477 nan 8.150 nan 0.000 0.442 142 A N -0.189 122.549 122.820 -0.135 0.000 1.877 142 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 142 A C 2.256 179.793 177.584 -0.079 0.000 1.186 142 A CA 1.595 53.575 52.037 -0.096 0.000 0.620 142 A CB -0.501 18.456 19.000 -0.072 0.000 0.822 142 A HN 0.530 nan 8.150 nan 0.000 0.443 143 R N -0.685 119.778 120.500 -0.061 0.000 2.083 143 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 143 R C 2.522 178.782 176.300 -0.066 0.000 1.137 143 R CA 1.319 57.407 56.100 -0.019 0.000 0.951 143 R CB -0.510 29.831 30.300 0.069 0.000 0.851 143 R HN 0.527 nan 8.270 nan 0.000 0.434 144 A N 1.120 123.817 122.820 -0.204 0.000 1.908 144 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 144 A C 2.365 179.882 177.584 -0.111 0.000 1.181 144 A CA 1.851 53.761 52.037 -0.212 0.000 0.627 144 A CB -0.698 18.030 19.000 -0.453 0.000 0.818 144 A HN 0.442 nan 8.150 nan 0.000 0.445 145 A N -0.275 122.479 122.820 -0.109 0.000 1.908 145 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 145 A C 2.192 179.765 177.584 -0.019 0.000 1.181 145 A CA 1.562 53.568 52.037 -0.051 0.000 0.627 145 A CB -0.628 18.341 19.000 -0.051 0.000 0.818 145 A HN 0.488 nan 8.150 nan 0.000 0.445 146 L N -0.897 120.315 121.223 -0.018 0.000 2.017 146 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 146 L C 2.845 179.723 176.870 0.013 0.000 1.073 146 L CA 1.849 56.692 54.840 0.005 0.000 0.745 146 L CB -1.098 40.968 42.059 0.012 0.000 0.894 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 T N -0.369 114.191 114.554 0.010 0.000 2.665 147 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 147 T C 1.970 176.690 174.700 0.033 0.000 1.035 147 T CA 1.427 63.541 62.100 0.023 0.000 1.151 147 T CB -0.130 68.755 68.868 0.028 0.000 0.862 147 T HN 0.135 nan 8.240 nan 0.000 0.438 148 M N 0.460 120.076 119.600 0.027 0.000 2.175 148 M HA 0.082 4.561 4.480 -0.001 0.000 0.264 148 M C 2.354 178.689 176.300 0.059 0.000 1.063 148 M CA 1.164 56.492 55.300 0.047 0.000 1.119 148 M CB -1.176 31.444 32.600 0.032 0.000 1.377 148 M HN 0.282 nan 8.290 nan 0.000 0.415 149 I N -0.209 120.387 120.570 0.043 0.000 2.335 149 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 149 I C 2.425 178.570 176.117 0.047 0.000 1.129 149 I CA 1.335 62.662 61.300 0.046 0.000 1.402 149 I CB -0.853 37.166 38.000 0.032 0.000 1.069 149 I HN 0.331 nan 8.210 nan 0.000 0.424 150 G N 0.880 109.703 108.800 0.039 0.000 2.394 150 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.214 150 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.214 150 G C 1.667 176.585 174.900 0.029 0.000 1.176 150 G CA 0.230 45.346 45.100 0.026 0.000 0.786 150 G HN 0.249 nan 8.290 nan 0.000 0.533 151 L N -0.111 121.150 121.223 0.063 0.000 2.131 151 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 151 L C 2.914 179.926 176.870 0.236 0.000 1.092 151 L CA 0.987 55.894 54.840 0.111 0.000 0.759 151 L CB -0.334 41.861 42.059 0.227 0.000 0.903 151 L HN 0.209 nan 8.230 nan 0.000 0.435 152 R N 0.596 121.207 120.500 0.186 0.000 2.096 152 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 152 R C 2.286 178.675 176.300 0.148 0.000 1.127 152 R CA 1.445 57.653 56.100 0.180 0.000 0.968 152 R CB 0.068 30.436 30.300 0.114 0.000 0.861 152 R HN 0.282 nan 8.270 nan 0.000 0.440 153 K N 0.162 120.613 120.400 0.085 0.000 2.007 153 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 153 K C 2.092 178.703 176.600 0.018 0.000 1.047 153 K CA 1.314 57.630 56.287 0.048 0.000 0.937 153 K CB -0.171 32.343 32.500 0.023 0.000 0.718 153 K HN 0.078 nan 8.250 nan 0.000 0.438 154 K N 0.524 120.896 120.400 -0.047 0.000 2.173 154 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 154 K C 1.744 178.210 176.600 -0.224 0.000 1.046 154 K CA 1.509 57.692 56.287 -0.174 0.000 0.929 154 K CB -0.085 32.234 32.500 -0.301 0.000 0.720 154 K HN 0.059 nan 8.250 nan 0.000 0.453 155 F N -0.707 119.249 119.950 0.011 0.000 2.512 155 F HA 0.127 4.654 4.527 -0.001 0.000 0.296 155 F C 1.559 177.365 175.800 0.010 0.000 1.110 155 F CA 0.694 58.700 58.000 0.010 0.000 1.446 155 F CB 0.637 39.643 39.000 0.010 0.000 1.092 155 F HN 0.315 nan 8.300 nan 0.000 0.554 156 G N 0.536 109.438 108.800 0.169 0.000 2.132 156 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.234 156 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.234 156 G C 0.464 175.427 174.900 0.105 0.000 0.989 156 G CA -0.195 44.969 45.100 0.107 0.000 0.676 156 G HN 0.596 nan 8.290 nan 0.000 0.522 157 A N 0.000 122.900 122.820 0.133 0.000 2.254 157 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 157 A CA 0.000 52.090 52.037 0.088 0.000 0.836 157 A CB 0.000 19.053 19.000 0.088 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486