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 3owc_1_B DATA FIRST_RESID 11 DATA SEQUENCE ELQLVPFQLG HFPILQRWFA TEKELVQWAG PALRHPLSLE QXHEDLAESR DATA SEQUENCE RRPPLRLLWS ACRDDQVIGH CQLLFDRRNG VVRLARIVLA PSARGQGLGL DATA SEQUENCE PXLEALLAEA FADADIERVE LNVYDWNAAA RHLYRRAGFR EEGLRRSATR DATA SEQUENCE VGRERWNVVL XGLLRQEWAA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.608 176.600 0.013 0.000 1.382 11 E CA 0.000 56.406 56.400 0.010 0.000 0.976 11 E CB 0.000 29.705 29.700 0.008 0.000 0.812 12 L N -0.359 120.874 121.223 0.018 0.000 2.671 12 L HA 0.822 5.219 4.340 0.095 0.000 0.259 12 L C -1.299 175.589 176.870 0.030 0.000 1.021 12 L CA -0.816 54.038 54.840 0.025 0.000 0.871 12 L CB 1.743 43.816 42.059 0.023 0.000 1.472 12 L HN -0.106 nan 8.230 nan 0.000 0.410 13 Q N 0.792 120.617 119.800 0.041 0.000 2.331 13 Q HA 0.699 5.096 4.340 0.095 0.000 0.272 13 Q C -1.903 174.139 176.000 0.070 0.000 1.062 13 Q CA -0.382 55.449 55.803 0.047 0.000 0.806 13 Q CB 2.159 30.930 28.738 0.054 0.000 1.312 13 Q HN 0.851 nan 8.270 nan 0.000 0.431 14 L N 3.978 125.232 121.223 0.051 0.000 2.331 14 L HA 0.623 5.020 4.340 0.095 0.000 0.278 14 L C -0.061 176.941 176.870 0.220 0.000 1.106 14 L CA -0.839 54.062 54.840 0.102 0.000 0.824 14 L CB 0.784 42.778 42.059 -0.108 0.000 1.142 14 L HN 0.608 nan 8.230 nan 0.000 0.443 15 V N 1.828 121.949 119.914 0.344 0.000 3.001 15 V HA 0.643 4.820 4.120 0.095 0.000 0.314 15 V C -2.656 173.732 176.094 0.490 0.000 1.099 15 V CA -2.779 59.749 62.300 0.380 0.000 0.989 15 V CB 1.807 33.791 31.823 0.267 0.000 1.040 15 V HN 0.474 nan 8.190 nan 0.000 0.434 16 P HA 0.112 nan 4.420 nan 0.000 0.265 16 P C -0.653 176.787 177.300 0.233 0.000 1.187 16 P CA 0.233 63.416 63.100 0.139 0.000 0.766 16 P CB 0.003 31.722 31.700 0.032 0.000 0.820 17 F N 3.781 123.759 119.950 0.048 0.000 2.578 17 F HA 0.053 4.635 4.527 0.091 0.000 0.381 17 F C 0.538 176.351 175.800 0.021 0.000 1.069 17 F CA 0.599 58.700 58.000 0.168 0.000 1.231 17 F CB 0.219 39.319 39.000 0.167 0.000 1.086 17 F HN 0.293 nan 8.300 nan 0.000 0.564 18 Q N 5.546 124.866 119.800 -0.799 0.000 2.306 18 Q HA 0.330 4.727 4.340 0.095 0.000 0.265 18 Q C 1.021 176.392 176.000 -1.049 0.000 1.022 18 Q CA -0.880 54.411 55.803 -0.854 0.000 0.853 18 Q CB 2.147 30.401 28.738 -0.807 0.000 1.327 18 Q HN 0.787 nan 8.270 nan 0.000 0.449 19 L N 0.846 121.740 121.223 -0.549 0.000 2.129 19 L HA -0.179 4.218 4.340 0.095 0.000 0.212 19 L C 1.878 178.600 176.870 -0.246 0.000 1.087 19 L CA 1.494 56.137 54.840 -0.328 0.000 0.757 19 L CB -0.564 41.405 42.059 -0.151 0.000 0.896 19 L HN 0.913 nan 8.230 nan 0.000 0.434 20 G N -1.405 107.218 108.800 -0.295 0.000 2.509 20 G HA2 -0.203 3.814 3.960 0.095 0.000 0.218 20 G HA3 -0.203 3.814 3.960 0.095 0.000 0.218 20 G C 1.138 176.005 174.900 -0.055 0.000 1.124 20 G CA 0.314 45.326 45.100 -0.148 0.000 0.776 20 G HN 0.544 nan 8.290 nan 0.000 0.547 21 H N -1.579 117.370 119.070 -0.202 0.000 2.547 21 H HA 0.098 4.710 4.556 0.093 0.000 0.272 21 H C 1.957 177.254 175.328 -0.052 0.000 0.989 21 H CA 0.035 56.001 56.048 -0.137 0.000 1.214 21 H CB 0.102 29.777 29.762 -0.146 0.000 1.389 21 H HN 0.369 nan 8.280 nan 0.000 0.577 22 F N 3.048 122.991 119.950 -0.013 0.000 2.095 22 F HA -0.102 4.481 4.527 0.094 0.000 0.298 22 F C -0.982 174.809 175.800 -0.015 0.000 1.104 22 F CA 0.648 58.714 58.000 0.110 0.000 1.232 22 F CB -0.942 38.128 39.000 0.118 0.000 0.987 22 F HN 0.027 nan 8.300 nan 0.000 0.475 23 P HA -0.136 nan 4.420 nan 0.000 0.222 23 P C 1.843 178.907 177.300 -0.393 0.000 1.147 23 P CA 1.697 64.605 63.100 -0.320 0.000 0.790 23 P CB -0.178 31.476 31.700 -0.077 0.000 0.780 24 I N -1.455 118.900 120.570 -0.358 0.000 2.277 24 I HA -0.173 4.054 4.170 0.095 0.000 0.243 24 I C 2.231 177.725 176.117 -1.039 0.000 1.094 24 I CA 0.781 61.804 61.300 -0.461 0.000 1.393 24 I CB -0.741 37.105 38.000 -0.257 0.000 1.078 24 I HN -0.085 nan 8.210 nan 0.000 0.417 25 L N 1.042 121.610 121.223 -1.090 0.000 2.043 25 L HA -0.287 4.110 4.340 0.095 0.000 0.212 25 L C 2.567 178.895 176.870 -0.903 0.000 1.075 25 L CA 1.968 55.978 54.840 -1.383 0.000 0.752 25 L CB -0.903 40.784 42.059 -0.621 0.000 0.891 25 L HN 0.295 nan 8.230 nan 0.000 0.432 26 Q N -0.588 118.733 119.800 -0.798 0.000 2.181 26 Q HA -0.265 4.132 4.340 0.095 0.000 0.205 26 Q C 2.185 178.044 176.000 -0.235 0.000 0.980 26 Q CA 2.276 57.753 55.803 -0.544 0.000 0.862 26 Q CB -0.012 28.228 28.738 -0.830 0.000 0.905 26 Q HN 0.631 nan 8.270 nan 0.000 0.429 27 R N -0.474 119.820 120.500 -0.343 0.000 2.235 27 R HA -0.105 4.292 4.340 0.095 0.000 0.213 27 R C 1.311 177.610 176.300 -0.002 0.000 1.059 27 R CA 1.185 57.201 56.100 -0.141 0.000 0.997 27 R CB -1.280 28.939 30.300 -0.136 0.000 0.884 27 R HN 0.480 nan 8.270 nan 0.000 0.462 28 W N -0.757 120.368 121.300 -0.293 0.000 3.077 28 W HA 0.312 5.027 4.660 0.092 0.000 0.245 28 W C -0.558 175.478 176.519 -0.805 0.000 1.316 28 W CA -0.533 56.432 57.345 -0.633 0.000 1.537 28 W CB -0.534 28.345 29.460 -0.968 0.000 1.131 28 W HN 0.195 nan 8.180 nan 0.000 0.695 29 F N -0.496 119.535 119.950 0.135 0.000 2.496 29 F HA 0.491 5.074 4.527 0.093 0.000 0.341 29 F C 1.010 176.968 175.800 0.262 0.000 1.134 29 F CA -0.831 57.269 58.000 0.166 0.000 0.968 29 F CB 0.724 39.826 39.000 0.170 0.000 1.205 29 F HN -0.217 nan 8.300 nan 0.000 0.436 30 A N 1.756 124.731 122.820 0.259 0.000 1.968 30 A HA 0.133 4.510 4.320 0.095 0.000 0.217 30 A C 1.083 178.548 177.584 -0.198 0.000 1.169 30 A CA 1.669 53.772 52.037 0.111 0.000 0.638 30 A CB -0.355 18.669 19.000 0.041 0.000 0.812 30 A HN 0.683 nan 8.150 nan 0.000 0.446 31 T N -5.195 109.275 114.554 -0.140 0.000 2.841 31 T HA 0.438 4.845 4.350 0.095 0.000 0.296 31 T C 0.458 175.155 174.700 -0.006 0.000 1.166 31 T CA 0.125 62.031 62.100 -0.322 0.000 1.007 31 T CB 1.530 70.341 68.868 -0.095 0.000 1.253 31 T HN 0.186 nan 8.240 nan 0.000 0.511 32 E N 0.642 120.848 120.200 0.010 0.000 2.058 32 E HA -0.189 4.218 4.350 0.095 0.000 0.194 32 E C 1.723 178.432 176.600 0.183 0.000 0.997 32 E CA 1.434 57.924 56.400 0.149 0.000 0.801 32 E CB -0.107 29.652 29.700 0.097 0.000 0.746 32 E HN 0.646 nan 8.360 nan 0.000 0.450 33 K N 0.089 120.589 120.400 0.165 0.000 2.209 33 K HA -0.160 4.217 4.320 0.095 0.000 0.204 33 K C 2.086 178.913 176.600 0.379 0.000 1.048 33 K CA 1.437 57.892 56.287 0.279 0.000 0.940 33 K CB -0.009 32.644 32.500 0.255 0.000 0.729 33 K HN 0.243 nan 8.250 nan 0.000 0.451 34 E N 0.691 121.093 120.200 0.335 0.000 2.072 34 E HA -0.134 4.273 4.350 0.095 0.000 0.191 34 E C 1.979 178.937 176.600 0.597 0.000 0.985 34 E CA 0.756 57.423 56.400 0.446 0.000 0.801 34 E CB 0.001 29.949 29.700 0.413 0.000 0.750 34 E HN 0.198 nan 8.360 nan 0.000 0.452 35 L N 0.423 121.926 121.223 0.467 0.000 2.046 35 L HA -0.196 4.201 4.340 0.095 0.000 0.208 35 L C 2.424 179.528 176.870 0.391 0.000 1.077 35 L CA 0.828 55.855 54.840 0.312 0.000 0.747 35 L CB -0.324 41.822 42.059 0.145 0.000 0.896 35 L HN 0.063 nan 8.230 nan 0.000 0.432 36 V N -0.596 119.534 119.914 0.360 0.000 2.358 36 V HA -0.312 3.865 4.120 0.095 0.000 0.246 36 V C 2.438 178.898 176.094 0.609 0.000 1.047 36 V CA 1.775 64.294 62.300 0.365 0.000 1.035 36 V CB -0.540 31.417 31.823 0.223 0.000 0.658 36 V HN 0.536 nan 8.190 nan 0.000 0.452 37 Q N -1.037 119.196 119.800 0.723 0.000 2.118 37 Q HA -0.330 4.067 4.340 0.095 0.000 0.211 37 Q C 2.084 178.443 176.000 0.597 0.000 0.998 37 Q CA 2.944 59.194 55.803 0.745 0.000 0.872 37 Q CB -0.301 28.827 28.738 0.649 0.000 0.925 37 Q HN 0.779 nan 8.270 nan 0.000 0.414 38 W N -0.575 120.946 121.300 0.368 0.000 2.441 38 W HA 0.082 4.796 4.660 0.091 0.000 0.302 38 W C 1.370 178.005 176.519 0.194 0.000 1.191 38 W CA 1.947 59.469 57.345 0.295 0.000 1.327 38 W CB -0.197 29.515 29.460 0.420 0.000 1.128 38 W HN 0.162 nan 8.180 nan 0.000 0.522 39 A N -0.524 122.218 122.820 -0.130 0.000 2.600 39 A HA 0.607 4.984 4.320 0.095 0.000 0.252 39 A C 0.634 178.110 177.584 -0.181 0.000 1.200 39 A CA 0.567 52.285 52.037 -0.532 0.000 0.981 39 A CB -0.432 17.882 19.000 -1.144 0.000 1.207 39 A HN 0.893 nan 8.150 nan 0.000 0.577 40 G N 0.153 108.991 108.800 0.063 0.000 2.663 40 G HA2 -0.028 3.989 3.960 0.095 0.000 0.686 40 G HA3 -0.028 3.989 3.960 0.095 0.000 0.686 40 G C -2.072 172.871 174.900 0.071 0.000 1.288 40 G CA -0.178 44.993 45.100 0.118 0.000 0.836 40 G HN 0.116 nan 8.290 nan 0.000 0.584 41 P HA 0.158 nan 4.420 nan 0.000 0.245 41 P C 1.575 178.862 177.300 -0.021 0.000 1.212 41 P CA 1.421 64.511 63.100 -0.016 0.000 0.774 41 P CB 0.145 31.811 31.700 -0.056 0.000 0.999 42 A N -0.046 122.764 122.820 -0.016 0.000 2.067 42 A HA -0.005 4.372 4.320 0.095 0.000 0.219 42 A C 1.297 178.877 177.584 -0.007 0.000 1.158 42 A CA 0.633 52.659 52.037 -0.019 0.000 0.661 42 A CB -0.739 18.244 19.000 -0.029 0.000 0.801 42 A HN 0.121 nan 8.150 nan 0.000 0.452 43 L N 1.076 122.302 121.223 0.005 0.000 2.380 43 L HA 0.290 4.687 4.340 0.095 0.000 0.273 43 L C 0.020 176.920 176.870 0.050 0.000 1.138 43 L CA 0.412 55.268 54.840 0.027 0.000 0.832 43 L CB 0.502 42.589 42.059 0.046 0.000 1.124 43 L HN 0.313 nan 8.230 nan 0.000 0.454 44 R N 1.880 122.413 120.500 0.055 0.000 2.740 44 R HA 0.361 4.758 4.340 0.095 0.000 0.282 44 R C -0.492 175.869 176.300 0.101 0.000 0.969 44 R CA -0.747 55.399 56.100 0.076 0.000 0.918 44 R CB 1.821 32.149 30.300 0.047 0.000 1.175 44 R HN 0.537 nan 8.270 nan 0.000 0.464 45 H N 3.692 122.792 119.070 0.050 0.000 2.489 45 H HA 0.369 4.982 4.556 0.095 0.000 0.322 45 H C -1.871 173.492 175.328 0.058 0.000 1.091 45 H CA -1.464 54.622 56.048 0.064 0.000 1.291 45 H CB 1.332 31.139 29.762 0.075 0.000 1.436 45 H HN 0.302 nan 8.280 nan 0.000 0.480 46 P HA 0.102 nan 4.420 nan 0.000 0.279 46 P C -0.458 176.704 177.300 -0.230 0.000 1.252 46 P CA -0.892 61.815 63.100 -0.656 0.000 0.811 46 P CB 1.070 32.528 31.700 -0.403 0.000 1.035 47 L N 1.555 122.668 121.223 -0.183 0.000 2.559 47 L HA 0.222 4.619 4.340 0.095 0.000 0.282 47 L C 0.283 177.275 176.870 0.203 0.000 1.232 47 L CA 1.064 55.922 54.840 0.030 0.000 0.885 47 L CB -0.310 41.761 42.059 0.019 0.000 1.131 47 L HN 0.683 nan 8.230 nan 0.000 0.498 48 S N 3.810 119.644 115.700 0.222 0.000 2.599 48 S HA 0.436 4.963 4.470 0.095 0.000 0.287 48 S C 0.331 174.880 174.600 -0.085 0.000 1.105 48 S CA -0.758 57.541 58.200 0.165 0.000 0.899 48 S CB 1.253 64.479 63.200 0.044 0.000 1.100 48 S HN 0.655 nan 8.310 nan 0.000 0.482 49 L N 1.496 122.430 121.223 -0.481 0.000 2.156 49 L HA 0.170 4.567 4.340 0.095 0.000 0.208 49 L C 2.457 179.184 176.870 -0.239 0.000 1.095 49 L CA 2.166 56.590 54.840 -0.693 0.000 0.770 49 L CB -1.010 40.588 42.059 -0.768 0.000 0.914 49 L HN 1.043 nan 8.230 nan 0.000 0.439 50 E N -0.587 119.532 120.200 -0.134 0.000 2.160 50 E HA -0.198 4.209 4.350 0.095 0.000 0.195 50 E C 0.898 177.495 176.600 -0.004 0.000 0.991 50 E CA 0.534 56.907 56.400 -0.044 0.000 0.810 50 E CB -0.013 29.659 29.700 -0.047 0.000 0.742 50 E HN 0.648 nan 8.360 nan 0.000 0.466 54 E N 1.374 121.613 120.200 0.066 0.000 2.072 54 E HA -0.132 4.275 4.350 0.095 0.000 0.191 54 E C 1.580 178.147 176.600 -0.055 0.000 0.985 54 E CA 1.589 58.003 56.400 0.023 0.000 0.801 54 E CB -0.544 29.191 29.700 0.058 0.000 0.750 54 E HN 0.610 nan 8.360 nan 0.000 0.452 55 D N 0.392 120.761 120.400 -0.050 0.000 2.104 55 D HA -0.105 4.592 4.640 0.095 0.000 0.194 55 D C 2.095 178.354 176.300 -0.067 0.000 0.994 55 D CA 1.171 55.138 54.000 -0.056 0.000 0.830 55 D CB -0.306 40.460 40.800 -0.058 0.000 0.959 55 D HN 0.424 nan 8.370 nan 0.000 0.452 56 L N 0.594 121.765 121.223 -0.087 0.000 2.046 56 L HA -0.136 4.261 4.340 0.095 0.000 0.208 56 L C 2.530 179.320 176.870 -0.133 0.000 1.077 56 L CA 1.146 55.934 54.840 -0.087 0.000 0.747 56 L CB -0.434 41.579 42.059 -0.077 0.000 0.896 56 L HN -0.027 nan 8.230 nan 0.000 0.432 57 A N -0.030 122.662 122.820 -0.212 0.000 1.940 57 A HA -0.238 4.139 4.320 0.095 0.000 0.219 57 A C 2.154 179.684 177.584 -0.090 0.000 1.176 57 A CA 1.742 53.676 52.037 -0.171 0.000 0.631 57 A CB -0.473 18.410 19.000 -0.195 0.000 0.814 57 A HN 0.475 nan 8.150 nan 0.000 0.446 58 E N 0.228 120.387 120.200 -0.069 0.000 2.160 58 E HA -0.166 4.241 4.350 0.095 0.000 0.195 58 E C 2.161 178.735 176.600 -0.042 0.000 0.991 58 E CA 1.407 57.782 56.400 -0.040 0.000 0.810 58 E CB -0.199 29.487 29.700 -0.023 0.000 0.742 58 E HN 0.810 nan 8.360 nan 0.000 0.466 59 S N 0.296 115.964 115.700 -0.054 0.000 2.522 59 S HA -0.011 4.516 4.470 0.095 0.000 0.227 59 S C 1.634 176.191 174.600 -0.072 0.000 0.986 59 S CA 0.285 58.447 58.200 -0.063 0.000 0.929 59 S CB 0.071 63.231 63.200 -0.067 0.000 0.769 59 S HN 0.152 nan 8.310 nan 0.000 0.529 60 R N 0.452 120.911 120.500 -0.068 0.000 2.334 60 R HA 0.290 4.687 4.340 0.095 0.000 0.212 60 R C 0.487 176.752 176.300 -0.057 0.000 0.897 60 R CA -0.283 55.779 56.100 -0.064 0.000 1.056 60 R CB 0.273 30.536 30.300 -0.063 0.000 1.046 60 R HN 0.345 nan 8.270 nan 0.000 0.513 61 R N 1.351 121.818 120.500 -0.056 0.000 2.801 61 R HA 0.133 4.530 4.340 0.095 0.000 0.273 61 R C 0.070 176.333 176.300 -0.060 0.000 1.080 61 R CA -0.190 55.880 56.100 -0.050 0.000 1.197 61 R CB 0.340 30.614 30.300 -0.043 0.000 1.109 61 R HN -0.210 nan 8.270 nan 0.000 0.535 62 R N 1.837 122.305 120.500 -0.054 0.000 2.435 62 R HA 0.305 4.702 4.340 0.095 0.000 0.308 62 R C -2.317 173.948 176.300 -0.057 0.000 0.975 62 R CA -1.670 54.394 56.100 -0.060 0.000 0.867 62 R CB 0.640 30.911 30.300 -0.048 0.000 1.171 62 R HN 0.496 nan 8.270 nan 0.000 0.470 63 P HA 0.381 nan 4.420 nan 0.000 0.276 63 P C -2.766 174.454 177.300 -0.132 0.000 1.252 63 P CA -1.582 61.447 63.100 -0.118 0.000 0.802 63 P CB 0.465 32.079 31.700 -0.142 0.000 1.035 64 P HA 0.032 nan 4.420 nan 0.000 0.271 64 P C 0.809 178.041 177.300 -0.113 0.000 1.216 64 P CA -0.284 62.732 63.100 -0.139 0.000 0.771 64 P CB 0.898 32.507 31.700 -0.152 0.000 0.864 65 L N 1.941 123.156 121.223 -0.013 0.000 2.109 65 L HA 0.063 4.460 4.340 0.095 0.000 0.207 65 L C 1.300 178.295 176.870 0.209 0.000 1.086 65 L CA 1.579 56.467 54.840 0.080 0.000 0.760 65 L CB -0.542 41.540 42.059 0.039 0.000 0.910 65 L HN 0.548 nan 8.230 nan 0.000 0.437 66 R N -0.759 119.823 120.500 0.137 0.000 2.744 66 R HA 0.551 4.948 4.340 0.095 0.000 0.279 66 R C -1.598 174.763 176.300 0.102 0.000 0.977 66 R CA -0.609 55.581 56.100 0.149 0.000 0.906 66 R CB 1.780 32.101 30.300 0.034 0.000 1.197 66 R HN 0.014 nan 8.270 nan 0.000 0.463 67 L N 4.241 125.536 121.223 0.120 0.000 2.362 67 L HA 0.556 4.953 4.340 0.095 0.000 0.271 67 L C -1.238 175.421 176.870 -0.352 0.000 1.002 67 L CA -1.172 53.577 54.840 -0.151 0.000 0.818 67 L CB 2.029 44.016 42.059 -0.119 0.000 1.298 67 L HN 0.461 nan 8.230 nan 0.000 0.420 68 L N 1.515 122.412 121.223 -0.544 0.000 2.365 68 L HA 0.544 4.941 4.340 0.095 0.000 0.273 68 L C -1.288 175.243 176.870 -0.565 0.000 1.000 68 L CA 0.002 54.586 54.840 -0.427 0.000 0.819 68 L CB 1.696 43.652 42.059 -0.170 0.000 1.284 68 L HN 0.386 nan 8.230 nan 0.000 0.418 69 W N 0.787 122.047 121.300 -0.067 0.000 2.819 69 W HA 0.714 5.452 4.660 0.130 0.000 0.337 69 W C -0.364 176.213 176.519 0.096 0.000 1.077 69 W CA -0.592 56.788 57.345 0.057 0.000 1.226 69 W CB 2.149 31.620 29.460 0.019 0.000 1.419 69 W HN 0.279 nan 8.180 nan 0.000 0.502 70 S N 1.592 117.602 115.700 0.517 0.000 2.489 70 S HA 0.747 5.274 4.470 0.095 0.000 0.291 70 S C -0.206 174.581 174.600 0.311 0.000 1.151 70 S CA -0.737 57.732 58.200 0.448 0.000 1.082 70 S CB 1.282 64.715 63.200 0.389 0.000 1.019 70 S HN 0.512 nan 8.310 nan 0.000 0.492 71 A N 1.858 124.835 122.820 0.262 0.000 2.301 71 A HA 0.599 4.976 4.320 0.095 0.000 0.298 71 A C -0.266 177.391 177.584 0.123 0.000 1.185 71 A CA -0.492 51.643 52.037 0.164 0.000 0.830 71 A CB -0.144 18.931 19.000 0.126 0.000 1.112 71 A HN 0.872 nan 8.150 nan 0.000 0.508 72 C N 1.799 121.151 119.300 0.088 0.000 2.507 72 C HA 0.914 5.431 4.460 0.095 0.000 0.319 72 C C 0.174 175.192 174.990 0.045 0.000 1.208 72 C CA -0.671 58.382 59.018 0.059 0.000 1.619 72 C CB 1.207 28.980 27.740 0.055 0.000 2.230 72 C HN 0.975 nan 8.230 nan 0.000 0.492 73 R N 1.609 122.130 120.500 0.035 0.000 2.535 73 R HA 0.344 4.741 4.340 0.095 0.000 0.274 73 R C -1.451 174.863 176.300 0.023 0.000 1.090 73 R CA -0.205 55.910 56.100 0.025 0.000 0.930 73 R CB 0.903 31.213 30.300 0.016 0.000 1.223 73 R HN 0.880 nan 8.270 nan 0.000 0.441 74 D N 2.811 123.224 120.400 0.021 0.000 2.699 74 D HA -0.178 4.519 4.640 0.095 0.000 0.239 74 D C -0.156 176.159 176.300 0.024 0.000 1.136 74 D CA 2.346 56.358 54.000 0.020 0.000 0.668 74 D CB -0.871 39.938 40.800 0.015 0.000 1.060 74 D HN 0.960 nan 8.370 nan 0.000 0.429 75 D N -0.615 119.802 120.400 0.028 0.000 2.713 75 D HA -0.272 4.425 4.640 0.095 0.000 0.231 75 D C 0.242 176.560 176.300 0.029 0.000 1.173 75 D CA 1.794 55.813 54.000 0.032 0.000 0.628 75 D CB -1.301 39.518 40.800 0.032 0.000 1.033 75 D HN 0.586 nan 8.370 nan 0.000 0.419 76 Q N -1.716 118.101 119.800 0.028 0.000 2.397 76 Q HA 0.636 5.033 4.340 0.095 0.000 0.275 76 Q C -0.433 175.589 176.000 0.037 0.000 1.090 76 Q CA -0.872 54.950 55.803 0.032 0.000 0.809 76 Q CB 2.928 31.690 28.738 0.041 0.000 1.362 76 Q HN 0.302 nan 8.270 nan 0.000 0.431 77 V N 4.042 123.978 119.914 0.036 0.000 2.405 77 V HA 0.104 4.281 4.120 0.095 0.000 0.264 77 V C 0.632 176.882 176.094 0.260 0.000 1.048 77 V CA 0.429 62.774 62.300 0.075 0.000 0.966 77 V CB 0.021 31.805 31.823 -0.066 0.000 1.015 77 V HN 0.734 nan 8.190 nan 0.000 0.477 78 I N 2.099 122.794 120.570 0.208 0.000 4.154 78 I HA 0.735 4.963 4.170 0.095 0.000 0.334 78 I C 0.736 176.782 176.117 -0.119 0.000 1.371 78 I CA 0.114 61.453 61.300 0.066 0.000 1.110 78 I CB 0.627 38.611 38.000 -0.027 0.000 1.085 78 I HN 0.555 nan 8.210 nan 0.000 0.398 79 G N -0.279 108.633 108.800 0.187 0.000 2.645 79 G HA2 0.557 4.574 3.960 0.095 0.000 0.292 79 G HA3 0.557 4.574 3.960 0.095 0.000 0.292 79 G C -2.230 173.019 174.900 0.582 0.000 1.415 79 G CA -0.621 44.584 45.100 0.174 0.000 0.785 79 G HN 0.288 nan 8.290 nan 0.000 0.483 80 H N -1.934 117.409 119.070 0.454 0.000 2.806 80 H HA 0.690 5.307 4.556 0.101 0.000 0.367 80 H C -0.277 175.310 175.328 0.432 0.000 1.136 80 H CA -0.291 56.051 56.048 0.491 0.000 1.178 80 H CB 1.905 31.999 29.762 0.553 0.000 1.718 80 H HN 1.045 nan 8.280 nan 0.000 0.540 81 C N 2.416 121.743 119.300 0.045 0.000 3.311 81 C HA 0.698 5.215 4.460 0.095 0.000 0.325 81 C C -1.519 173.575 174.990 0.174 0.000 1.352 81 C CA -0.881 58.258 59.018 0.202 0.000 1.308 81 C CB 1.427 29.288 27.740 0.202 0.000 1.619 81 C HN 0.881 nan 8.230 nan 0.000 0.469 82 Q N 0.436 120.360 119.800 0.207 0.000 2.456 82 Q HA 0.817 5.214 4.340 0.095 0.000 0.283 82 Q C -1.601 174.475 176.000 0.125 0.000 1.084 82 Q CA -0.660 55.244 55.803 0.167 0.000 0.801 82 Q CB 2.685 31.459 28.738 0.061 0.000 1.434 82 Q HN 0.716 nan 8.270 nan 0.000 0.419 83 L N 1.749 123.039 121.223 0.111 0.000 2.386 83 L HA 0.560 4.957 4.340 0.095 0.000 0.271 83 L C -1.432 175.346 176.870 -0.153 0.000 0.993 83 L CA -1.038 53.750 54.840 -0.088 0.000 0.819 83 L CB 1.697 43.706 42.059 -0.084 0.000 1.294 83 L HN 0.319 nan 8.230 nan 0.000 0.414 84 L N 2.903 123.956 121.223 -0.284 0.000 2.333 84 L HA 0.575 4.973 4.340 0.095 0.000 0.280 84 L C -1.141 175.536 176.870 -0.321 0.000 1.004 84 L CA -0.122 54.615 54.840 -0.172 0.000 0.820 84 L CB 1.404 43.392 42.059 -0.117 0.000 1.247 84 L HN 0.213 nan 8.230 nan 0.000 0.416 85 F N 3.070 122.996 119.950 -0.041 0.000 2.427 85 F HA 0.347 4.924 4.527 0.084 0.000 0.346 85 F C 0.268 176.044 175.800 -0.040 0.000 1.120 85 F CA -0.544 57.431 58.000 -0.042 0.000 1.033 85 F CB 1.519 40.502 39.000 -0.030 0.000 1.126 85 F HN 0.394 nan 8.300 nan 0.000 0.462 86 D N 3.575 124.028 120.400 0.087 0.000 2.479 86 D HA 0.237 4.934 4.640 0.095 0.000 0.247 86 D C 0.979 177.324 176.300 0.076 0.000 1.119 86 D CA -0.197 53.839 54.000 0.060 0.000 0.922 86 D CB 0.437 41.241 40.800 0.005 0.000 1.014 86 D HN 0.508 nan 8.370 nan 0.000 0.510 87 R N 1.479 122.039 120.500 0.099 0.000 2.115 87 R HA 0.008 4.405 4.340 0.095 0.000 0.226 87 R C 2.086 178.413 176.300 0.045 0.000 1.100 87 R CA 0.492 56.641 56.100 0.082 0.000 0.980 87 R CB 0.238 30.571 30.300 0.056 0.000 0.875 87 R HN 0.293 nan 8.270 nan 0.000 0.445 88 R N 0.846 121.366 120.500 0.033 0.000 2.091 88 R HA -0.099 4.298 4.340 0.095 0.000 0.238 88 R C 1.269 177.581 176.300 0.020 0.000 1.136 88 R CA 1.561 57.673 56.100 0.021 0.000 0.959 88 R CB -0.018 30.291 30.300 0.015 0.000 0.856 88 R HN 0.204 nan 8.270 nan 0.000 0.437 89 N N -0.619 118.092 118.700 0.019 0.000 2.422 89 N HA 0.014 4.811 4.740 0.095 0.000 0.181 89 N C 0.471 175.992 175.510 0.017 0.000 1.080 89 N CA 1.088 54.147 53.050 0.014 0.000 0.893 89 N CB 0.834 39.324 38.487 0.006 0.000 0.973 89 N HN 0.465 nan 8.380 nan 0.000 0.456 90 G N 0.796 109.611 108.800 0.025 0.000 2.256 90 G HA2 -0.216 3.802 3.960 0.095 0.000 0.272 90 G HA3 -0.216 3.802 3.960 0.095 0.000 0.272 90 G C -0.517 174.381 174.900 -0.004 0.000 1.076 90 G CA 0.077 45.194 45.100 0.028 0.000 0.882 90 G HN 0.154 nan 8.290 nan 0.000 0.497 91 V N -0.537 119.360 119.914 -0.028 0.000 2.638 91 V HA 0.750 4.927 4.120 0.095 0.000 0.306 91 V C 0.090 176.092 176.094 -0.153 0.000 1.052 91 V CA -0.898 61.350 62.300 -0.087 0.000 0.885 91 V CB 2.250 34.035 31.823 -0.063 0.000 0.999 91 V HN 0.394 nan 8.190 nan 0.000 0.424 92 V N 4.380 124.132 119.914 -0.270 0.000 2.656 92 V HA 0.598 4.775 4.120 0.095 0.000 0.307 92 V C -0.266 175.625 176.094 -0.338 0.000 1.051 92 V CA -0.877 61.178 62.300 -0.407 0.000 0.893 92 V CB 2.218 33.685 31.823 -0.593 0.000 0.999 92 V HN 0.896 nan 8.190 nan 0.000 0.426 93 R N 3.363 123.675 120.500 -0.313 0.000 2.338 93 R HA 0.636 5.033 4.340 0.095 0.000 0.317 93 R C -1.372 174.782 176.300 -0.244 0.000 0.968 93 R CA -0.633 55.324 56.100 -0.237 0.000 0.849 93 R CB 1.055 31.243 30.300 -0.187 0.000 1.128 93 R HN 0.541 nan 8.270 nan 0.000 0.448 94 L N 3.420 124.507 121.223 -0.227 0.000 2.397 94 L HA 0.608 5.005 4.340 0.095 0.000 0.271 94 L C -0.061 176.695 176.870 -0.191 0.000 1.148 94 L CA 0.489 55.210 54.840 -0.198 0.000 0.825 94 L CB 1.390 43.313 42.059 -0.226 0.000 1.117 94 L HN 0.908 nan 8.230 nan 0.000 0.456 95 A N 2.213 124.966 122.820 -0.112 0.000 2.610 95 A HA 0.776 5.153 4.320 0.095 0.000 0.291 95 A C -0.152 177.423 177.584 -0.015 0.000 1.086 95 A CA -0.851 51.122 52.037 -0.108 0.000 0.677 95 A CB 0.976 19.890 19.000 -0.142 0.000 1.278 95 A HN 0.512 nan 8.150 nan 0.000 0.414 96 R N -0.881 119.572 120.500 -0.078 0.000 3.416 96 R HA -0.164 4.233 4.340 0.095 0.000 0.263 96 R C -0.536 176.104 176.300 0.566 0.000 1.053 96 R CA 0.906 56.987 56.100 -0.033 0.000 0.705 96 R CB -2.331 27.865 30.300 -0.173 0.000 1.124 96 R HN 0.597 nan 8.270 nan 0.000 0.444 97 I N -0.342 120.475 120.570 0.412 0.000 2.496 97 I HA 0.278 4.505 4.170 0.095 0.000 0.285 97 I C 0.433 176.830 176.117 0.466 0.000 1.080 97 I CA -0.163 61.373 61.300 0.393 0.000 1.404 97 I CB 1.098 39.263 38.000 0.275 0.000 1.403 97 I HN -0.023 nan 8.210 nan 0.000 0.539 98 V N 7.920 128.047 119.914 0.356 0.000 2.924 98 V HA 0.445 4.622 4.120 0.095 0.000 0.300 98 V C -1.144 174.901 176.094 -0.082 0.000 1.227 98 V CA -0.500 61.883 62.300 0.137 0.000 0.954 98 V CB 2.307 34.155 31.823 0.041 0.000 1.055 98 V HN 0.529 nan 8.190 nan 0.000 0.429 99 L N 5.065 126.130 121.223 -0.264 0.000 2.334 99 L HA 0.788 5.185 4.340 0.095 0.000 0.275 99 L C 0.912 177.224 176.870 -0.929 0.000 1.036 99 L CA -0.422 54.123 54.840 -0.491 0.000 0.807 99 L CB 1.755 43.634 42.059 -0.301 0.000 1.231 99 L HN 0.895 nan 8.230 nan 0.000 0.438 100 A N 3.790 125.757 122.820 -1.422 0.000 2.584 100 A HA 0.098 4.475 4.320 0.095 0.000 0.239 100 A C -1.638 175.487 177.584 -0.765 0.000 1.043 100 A CA -0.655 50.407 52.037 -1.625 0.000 0.756 100 A CB -0.331 18.087 19.000 -0.969 0.000 0.963 100 A HN 0.635 nan 8.150 nan 0.000 0.511 101 P HA -0.232 nan 4.420 nan 0.000 0.216 101 P C 1.669 178.835 177.300 -0.223 0.000 1.154 101 P CA 2.202 65.119 63.100 -0.305 0.000 0.865 101 P CB -0.010 31.572 31.700 -0.198 0.000 0.789 102 S N -1.364 114.216 115.700 -0.202 0.000 2.507 102 S HA 0.029 4.556 4.470 0.095 0.000 0.235 102 S C 1.732 176.251 174.600 -0.134 0.000 0.988 102 S CA 0.869 58.992 58.200 -0.128 0.000 0.944 102 S CB -0.923 62.230 63.200 -0.078 0.000 0.762 102 S HN 0.128 nan 8.310 nan 0.000 0.526 103 A N 0.788 123.490 122.820 -0.197 0.000 2.348 103 A HA 0.400 4.777 4.320 0.095 0.000 0.224 103 A C 0.850 178.344 177.584 -0.149 0.000 1.227 103 A CA -0.632 51.306 52.037 -0.165 0.000 0.885 103 A CB 0.060 18.942 19.000 -0.197 0.000 0.933 103 A HN 0.448 nan 8.150 nan 0.000 0.506 104 R N -1.119 119.288 120.500 -0.155 0.000 2.500 104 R HA 0.462 4.859 4.340 0.095 0.000 0.275 104 R C 1.032 177.281 176.300 -0.084 0.000 1.051 104 R CA 0.514 56.539 56.100 -0.125 0.000 1.088 104 R CB 0.521 30.740 30.300 -0.136 0.000 1.063 104 R HN 0.543 nan 8.270 nan 0.000 0.511 105 G N 1.055 109.815 108.800 -0.066 0.000 2.136 105 G HA2 -0.281 3.736 3.960 0.095 0.000 0.242 105 G HA3 -0.281 3.736 3.960 0.095 0.000 0.242 105 G C 0.318 175.194 174.900 -0.039 0.000 0.989 105 G CA 0.045 45.118 45.100 -0.046 0.000 0.682 105 G HN 0.646 nan 8.290 nan 0.000 0.522 106 Q N -1.014 118.760 119.800 -0.044 0.000 2.118 106 Q HA 0.424 4.821 4.340 0.095 0.000 0.219 106 Q C 1.607 177.590 176.000 -0.028 0.000 0.794 106 Q CA 0.182 55.963 55.803 -0.036 0.000 1.035 106 Q CB 1.156 29.867 28.738 -0.045 0.000 1.177 106 Q HN 1.460 nan 8.270 nan 0.000 0.478 107 G N 1.410 110.195 108.800 -0.025 0.000 2.179 107 G HA2 -0.282 3.735 3.960 0.095 0.000 0.257 107 G HA3 -0.282 3.735 3.960 0.095 0.000 0.257 107 G C 0.576 175.469 174.900 -0.013 0.000 1.010 107 G CA 0.413 45.504 45.100 -0.015 0.000 0.736 107 G HN 0.397 nan 8.290 nan 0.000 0.513 108 L N -0.225 120.983 121.223 -0.024 0.000 2.477 108 L HA 0.223 4.620 4.340 0.095 0.000 0.220 108 L C 2.877 179.739 176.870 -0.013 0.000 1.106 108 L CA 0.828 55.655 54.840 -0.021 0.000 0.851 108 L CB -0.390 41.646 42.059 -0.038 0.000 0.994 108 L HN 0.304 nan 8.230 nan 0.000 0.462 109 G N 0.979 109.769 108.800 -0.018 0.000 2.459 109 G HA2 -0.302 3.715 3.960 0.095 0.000 0.217 109 G HA3 -0.302 3.715 3.960 0.095 0.000 0.217 109 G C 1.507 176.426 174.900 0.032 0.000 1.183 109 G CA 0.777 45.875 45.100 -0.004 0.000 0.776 109 G HN 0.206 nan 8.290 nan 0.000 0.552 110 L N 1.710 122.954 121.223 0.035 0.000 2.056 110 L HA 0.209 4.606 4.340 0.095 0.000 0.207 110 L C -1.045 175.863 176.870 0.062 0.000 1.078 110 L CA 0.712 55.589 54.840 0.061 0.000 0.749 110 L CB -0.909 41.181 42.059 0.051 0.000 0.901 110 L HN 0.073 nan 8.230 nan 0.000 0.433 114 E N 0.433 120.714 120.200 0.135 0.000 2.085 114 E HA -0.163 4.244 4.350 0.095 0.000 0.194 114 E C 1.914 178.594 176.600 0.133 0.000 0.994 114 E CA 1.585 58.080 56.400 0.159 0.000 0.801 114 E CB -0.053 29.715 29.700 0.115 0.000 0.743 114 E HN 0.597 nan 8.360 nan 0.000 0.453 115 A N 0.949 123.803 122.820 0.057 0.000 1.898 115 A HA -0.144 4.234 4.320 0.095 0.000 0.216 115 A C 2.135 179.659 177.584 -0.099 0.000 1.181 115 A CA 0.937 52.966 52.037 -0.013 0.000 0.620 115 A CB -0.447 18.528 19.000 -0.041 0.000 0.819 115 A HN 0.222 nan 8.150 nan 0.000 0.442 116 L N -0.259 120.904 121.223 -0.100 0.000 2.056 116 L HA -0.032 4.365 4.340 0.095 0.000 0.207 116 L C 2.229 179.017 176.870 -0.136 0.000 1.078 116 L CA 1.479 56.206 54.840 -0.189 0.000 0.749 116 L CB -0.444 41.551 42.059 -0.106 0.000 0.901 116 L HN 0.388 nan 8.230 nan 0.000 0.433 117 L N -0.693 120.520 121.223 -0.017 0.000 2.083 117 L HA -0.186 4.212 4.340 0.095 0.000 0.209 117 L C 2.641 179.481 176.870 -0.049 0.000 1.083 117 L CA 1.158 55.979 54.840 -0.031 0.000 0.752 117 L CB -0.865 41.291 42.059 0.161 0.000 0.899 117 L HN 0.384 nan 8.230 nan 0.000 0.433 118 A N -0.496 122.398 122.820 0.123 0.000 1.933 118 A HA -0.173 4.204 4.320 0.095 0.000 0.218 118 A C 2.203 179.803 177.584 0.027 0.000 1.175 118 A CA 1.331 53.486 52.037 0.197 0.000 0.628 118 A CB -0.262 18.864 19.000 0.210 0.000 0.814 118 A HN 0.344 nan 8.150 nan 0.000 0.444 119 E N 0.001 120.147 120.200 -0.091 0.000 2.047 119 E HA -0.100 4.307 4.350 0.095 0.000 0.191 119 E C 2.412 178.987 176.600 -0.041 0.000 0.987 119 E CA 1.185 57.523 56.400 -0.104 0.000 0.799 119 E CB -0.677 28.818 29.700 -0.342 0.000 0.752 119 E HN 0.552 nan 8.360 nan 0.000 0.449 120 A N 0.760 123.476 122.820 -0.173 0.000 1.908 120 A HA -0.158 4.219 4.320 0.095 0.000 0.218 120 A C 1.732 179.113 177.584 -0.337 0.000 1.181 120 A CA 1.268 53.122 52.037 -0.305 0.000 0.627 120 A CB -0.700 17.983 19.000 -0.529 0.000 0.818 120 A HN 0.162 nan 8.150 nan 0.000 0.445 121 F N -0.287 119.442 119.950 -0.369 0.000 2.773 121 F HA 0.343 4.915 4.527 0.074 0.000 0.304 121 F C 2.238 177.914 175.800 -0.207 0.000 1.129 121 F CA -0.207 57.522 58.000 -0.451 0.000 1.378 121 F CB -0.416 37.860 39.000 -1.206 0.000 1.095 121 F HN 0.260 nan 8.300 nan 0.000 0.565 122 A N -0.751 122.109 122.820 0.067 0.000 1.883 122 A HA -0.211 4.166 4.320 0.095 0.000 0.217 122 A C 1.230 178.885 177.584 0.118 0.000 1.186 122 A CA 1.521 53.626 52.037 0.114 0.000 0.624 122 A CB -0.586 18.482 19.000 0.113 0.000 0.822 122 A HN 0.233 nan 8.150 nan 0.000 0.444 123 D N -0.765 119.702 120.400 0.112 0.000 2.348 123 D HA 0.464 5.161 4.640 0.095 0.000 0.253 123 D C 1.150 177.516 176.300 0.109 0.000 1.161 123 D CA 0.493 54.552 54.000 0.098 0.000 0.876 123 D CB 1.365 42.218 40.800 0.087 0.000 1.160 123 D HN 0.172 nan 8.370 nan 0.000 0.459 124 A N 3.898 126.779 122.820 0.100 0.000 2.032 124 A HA -0.235 4.142 4.320 0.095 0.000 0.221 124 A C 1.782 179.422 177.584 0.093 0.000 1.165 124 A CA 1.857 53.955 52.037 0.101 0.000 0.645 124 A CB -0.399 18.649 19.000 0.080 0.000 0.807 124 A HN 0.712 nan 8.150 nan 0.000 0.453 125 D N -0.734 119.714 120.400 0.079 0.000 2.264 125 D HA -0.067 4.630 4.640 0.095 0.000 0.208 125 D C 0.411 176.759 176.300 0.080 0.000 0.966 125 D CA 0.306 54.347 54.000 0.069 0.000 0.864 125 D CB -0.146 40.686 40.800 0.054 0.000 0.933 125 D HN 0.269 nan 8.370 nan 0.000 0.499 126 I N 1.776 122.406 120.570 0.099 0.000 2.581 126 I HA -0.011 4.216 4.170 0.095 0.000 0.285 126 I C 1.185 177.409 176.117 0.177 0.000 1.129 126 I CA 0.441 61.796 61.300 0.092 0.000 1.397 126 I CB 0.737 38.751 38.000 0.024 0.000 1.399 126 I HN 0.101 nan 8.210 nan 0.000 0.537 127 E N 5.479 125.756 120.200 0.129 0.000 2.431 127 E HA 0.121 4.528 4.350 0.095 0.000 0.200 127 E C 0.681 177.400 176.600 0.199 0.000 0.995 127 E CA 0.130 56.626 56.400 0.159 0.000 0.915 127 E CB 1.015 30.765 29.700 0.083 0.000 0.930 127 E HN 0.523 nan 8.360 nan 0.000 0.496 128 R N 0.369 120.927 120.500 0.098 0.000 2.626 128 R HA 0.448 4.845 4.340 0.095 0.000 0.274 128 R C -1.605 174.576 176.300 -0.198 0.000 1.031 128 R CA -0.356 55.758 56.100 0.024 0.000 0.898 128 R CB 1.858 32.157 30.300 -0.001 0.000 1.222 128 R HN -0.188 nan 8.270 nan 0.000 0.455 129 V N 3.210 122.973 119.914 -0.250 0.000 2.864 129 V HA 0.538 4.715 4.120 0.095 0.000 0.314 129 V C -0.642 175.424 176.094 -0.045 0.000 1.073 129 V CA -0.540 61.564 62.300 -0.326 0.000 0.956 129 V CB 1.961 33.411 31.823 -0.621 0.000 1.023 129 V HN 0.956 nan 8.190 nan 0.000 0.435 130 E N 3.656 123.849 120.200 -0.013 0.000 2.445 130 E HA 0.829 5.236 4.350 0.095 0.000 0.279 130 E C -1.867 174.668 176.600 -0.109 0.000 1.018 130 E CA -1.026 55.401 56.400 0.046 0.000 0.816 130 E CB 2.576 32.262 29.700 -0.024 0.000 1.356 130 E HN 0.494 nan 8.360 nan 0.000 0.462 131 L N -1.684 119.406 121.223 -0.222 0.000 2.720 131 L HA 0.660 5.057 4.340 0.095 0.000 0.261 131 L C -1.574 175.114 176.870 -0.303 0.000 1.046 131 L CA -0.953 53.669 54.840 -0.363 0.000 0.886 131 L CB 1.639 43.282 42.059 -0.693 0.000 1.493 131 L HN 0.489 nan 8.230 nan 0.000 0.407 132 N N 0.078 118.601 118.700 -0.295 0.000 2.361 132 N HA 0.802 5.599 4.740 0.095 0.000 0.302 132 N C -1.519 173.796 175.510 -0.325 0.000 1.074 132 N CA -0.454 52.434 53.050 -0.270 0.000 0.850 132 N CB 2.881 41.220 38.487 -0.247 0.000 1.228 132 N HN 0.671 nan 8.380 nan 0.000 0.491 133 V N 2.274 121.996 119.914 -0.320 0.000 2.851 133 V HA 0.394 4.571 4.120 0.095 0.000 0.307 133 V C -1.377 174.441 176.094 -0.460 0.000 1.129 133 V CA -0.680 61.407 62.300 -0.356 0.000 0.932 133 V CB 1.151 32.925 31.823 -0.081 0.000 1.024 133 V HN 0.510 nan 8.190 nan 0.000 0.426 134 Y N 4.412 124.473 120.300 -0.399 0.000 2.597 134 Y HA 0.154 4.762 4.550 0.097 0.000 0.336 134 Y C 1.715 177.195 175.900 -0.700 0.000 1.216 134 Y CA 0.398 58.106 58.100 -0.654 0.000 1.463 134 Y CB 0.455 38.204 38.460 -1.186 0.000 1.303 134 Y HN 0.879 nan 8.280 nan 0.000 0.576 135 D N 1.708 121.926 120.400 -0.303 0.000 2.178 135 D HA -0.231 4.466 4.640 0.095 0.000 0.201 135 D C 1.476 177.677 176.300 -0.164 0.000 0.980 135 D CA 1.355 55.254 54.000 -0.168 0.000 0.842 135 D CB -0.754 40.037 40.800 -0.015 0.000 0.948 135 D HN 0.826 nan 8.370 nan 0.000 0.472 136 W N 0.174 121.422 121.300 -0.087 0.000 3.180 136 W HA 0.220 4.938 4.660 0.097 0.000 0.254 136 W C 0.271 176.699 176.519 -0.150 0.000 1.318 136 W CA -0.685 56.577 57.345 -0.139 0.000 1.608 136 W CB -0.926 28.403 29.460 -0.219 0.000 1.124 136 W HN -0.192 nan 8.180 nan 0.000 0.694 137 N N 2.165 120.648 118.700 -0.362 0.000 2.968 137 N HA 0.257 5.054 4.740 0.095 0.000 0.271 137 N C 1.067 176.424 175.510 -0.254 0.000 1.174 137 N CA 0.415 53.284 53.050 -0.301 0.000 1.096 137 N CB 0.697 38.852 38.487 -0.554 0.000 1.403 137 N HN 0.074 nan 8.380 nan 0.000 0.522 138 A N 2.571 125.267 122.820 -0.208 0.000 1.877 138 A HA -0.081 4.296 4.320 0.095 0.000 0.216 138 A C 2.145 179.327 177.584 -0.669 0.000 1.186 138 A CA 1.757 53.509 52.037 -0.475 0.000 0.620 138 A CB -0.767 18.033 19.000 -0.333 0.000 0.822 138 A HN 0.575 nan 8.150 nan 0.000 0.443 139 A N -0.172 122.435 122.820 -0.354 0.000 1.877 139 A HA 0.147 4.524 4.320 0.095 0.000 0.216 139 A C 2.527 179.923 177.584 -0.313 0.000 1.186 139 A CA 2.245 54.123 52.037 -0.264 0.000 0.620 139 A CB -1.074 17.842 19.000 -0.139 0.000 0.822 139 A HN 1.068 nan 8.150 nan 0.000 0.443 140 A N -0.321 122.277 122.820 -0.369 0.000 1.877 140 A HA -0.158 4.219 4.320 0.095 0.000 0.216 140 A C 2.250 179.363 177.584 -0.786 0.000 1.186 140 A CA 1.548 53.212 52.037 -0.623 0.000 0.620 140 A CB -0.487 18.213 19.000 -0.499 0.000 0.822 140 A HN 0.540 nan 8.150 nan 0.000 0.443 141 R N -1.363 118.875 120.500 -0.436 0.000 2.091 141 R HA -0.145 4.252 4.340 0.095 0.000 0.238 141 R C 2.165 178.443 176.300 -0.035 0.000 1.136 141 R CA 1.606 57.591 56.100 -0.192 0.000 0.959 141 R CB -0.520 29.710 30.300 -0.115 0.000 0.856 141 R HN 0.638 nan 8.270 nan 0.000 0.437 142 H N 0.460 119.446 119.070 -0.140 0.000 2.353 142 H HA -0.119 4.494 4.556 0.094 0.000 0.300 142 H C 1.957 177.240 175.328 -0.076 0.000 1.090 142 H CA 1.204 57.206 56.048 -0.077 0.000 1.327 142 H CB -0.520 29.203 29.762 -0.065 0.000 1.383 142 H HN 0.096 nan 8.280 nan 0.000 0.508 143 L N 0.299 121.491 121.223 -0.053 0.000 2.046 143 L HA -0.197 4.200 4.340 0.095 0.000 0.208 143 L C 1.873 178.776 176.870 0.056 0.000 1.077 143 L CA 1.584 56.383 54.840 -0.069 0.000 0.747 143 L CB -0.787 41.140 42.059 -0.220 0.000 0.896 143 L HN 0.057 nan 8.230 nan 0.000 0.432 144 Y N 0.189 120.512 120.300 0.039 0.000 2.200 144 Y HA -0.110 4.496 4.550 0.093 0.000 0.290 144 Y C 2.766 178.791 175.900 0.208 0.000 1.137 144 Y CA 1.194 59.323 58.100 0.047 0.000 1.163 144 Y CB -0.905 37.425 38.460 -0.216 0.000 0.988 144 Y HN 0.182 nan 8.280 nan 0.000 0.518 145 R N 0.090 120.762 120.500 0.286 0.000 2.091 145 R HA -0.171 4.226 4.340 0.095 0.000 0.238 145 R C 2.304 178.713 176.300 0.180 0.000 1.136 145 R CA 1.527 57.759 56.100 0.220 0.000 0.959 145 R CB -0.367 30.021 30.300 0.147 0.000 0.856 145 R HN 0.350 nan 8.270 nan 0.000 0.437 146 R N 0.160 120.749 120.500 0.149 0.000 2.127 146 R HA -0.080 4.317 4.340 0.095 0.000 0.238 146 R C 2.075 178.458 176.300 0.138 0.000 1.134 146 R CA 1.324 57.489 56.100 0.109 0.000 0.975 146 R CB -0.245 30.101 30.300 0.077 0.000 0.865 146 R HN 0.203 nan 8.270 nan 0.000 0.447 147 A N -0.233 122.720 122.820 0.221 0.000 2.206 147 A HA 0.170 4.547 4.320 0.095 0.000 0.211 147 A C 1.461 179.165 177.584 0.200 0.000 1.158 147 A CA 1.010 53.196 52.037 0.248 0.000 0.761 147 A CB 0.033 19.262 19.000 0.383 0.000 0.801 147 A HN 0.480 nan 8.150 nan 0.000 0.473 148 G N -2.297 106.613 108.800 0.183 0.000 2.179 148 G HA2 -0.208 3.809 3.960 0.095 0.000 0.220 148 G HA3 -0.208 3.809 3.960 0.095 0.000 0.220 148 G C 0.049 174.991 174.900 0.070 0.000 0.990 148 G CA -0.155 45.000 45.100 0.091 0.000 0.646 148 G HN 0.285 nan 8.290 nan 0.000 0.517 149 F N 1.783 121.795 119.950 0.103 0.000 2.602 149 F HA 0.445 5.028 4.527 0.093 0.000 0.367 149 F C 1.556 177.395 175.800 0.063 0.000 1.126 149 F CA 0.372 58.416 58.000 0.073 0.000 1.321 149 F CB 0.502 39.535 39.000 0.055 0.000 1.094 149 F HN 0.002 nan 8.300 nan 0.000 0.594 150 R N 2.147 122.778 120.500 0.219 0.000 2.474 150 R HA 0.281 4.678 4.340 0.095 0.000 0.295 150 R C -0.619 175.766 176.300 0.141 0.000 0.980 150 R CA -0.968 55.219 56.100 0.144 0.000 0.934 150 R CB 1.205 31.556 30.300 0.086 0.000 1.101 150 R HN 0.610 nan 8.270 nan 0.000 0.469 151 E N 1.862 122.124 120.200 0.103 0.000 2.324 151 E HA -0.031 4.376 4.350 0.095 0.000 0.271 151 E C 0.040 176.673 176.600 0.056 0.000 1.028 151 E CA 0.262 56.706 56.400 0.073 0.000 0.890 151 E CB 0.935 30.670 29.700 0.059 0.000 1.004 151 E HN 0.555 nan 8.360 nan 0.000 0.431 152 E N 1.295 121.521 120.200 0.044 0.000 2.490 152 E HA 0.179 4.586 4.350 0.095 0.000 0.209 152 E C 0.325 176.939 176.600 0.023 0.000 0.971 152 E CA -0.289 56.132 56.400 0.034 0.000 0.988 152 E CB 1.139 30.860 29.700 0.034 0.000 1.029 152 E HN 0.586 nan 8.360 nan 0.000 0.496 153 G N 0.793 109.605 108.800 0.019 0.000 2.519 153 G HA2 0.374 4.391 3.960 0.095 0.000 0.292 153 G HA3 0.374 4.391 3.960 0.095 0.000 0.292 153 G C -2.304 172.605 174.900 0.014 0.000 1.507 153 G CA -0.644 44.465 45.100 0.015 0.000 0.806 153 G HN -0.025 nan 8.290 nan 0.000 0.523 154 L N 1.114 122.349 121.223 0.020 0.000 2.406 154 L HA 0.610 5.007 4.340 0.095 0.000 0.270 154 L C -0.356 176.534 176.870 0.033 0.000 0.982 154 L CA -0.688 54.167 54.840 0.026 0.000 0.843 154 L CB 1.274 43.352 42.059 0.032 0.000 1.225 154 L HN 0.667 nan 8.230 nan 0.000 0.412 155 R N 4.890 125.411 120.500 0.036 0.000 2.220 155 R HA 0.373 4.770 4.340 0.095 0.000 0.340 155 R C -0.262 176.079 176.300 0.068 0.000 1.076 155 R CA -0.483 55.643 56.100 0.044 0.000 0.920 155 R CB 0.797 31.119 30.300 0.038 0.000 1.062 155 R HN 0.537 nan 8.270 nan 0.000 0.469 156 R N 1.209 121.747 120.500 0.063 0.000 2.438 156 R HA 0.025 4.422 4.340 0.095 0.000 0.287 156 R C 0.467 176.819 176.300 0.086 0.000 1.077 156 R CA -0.182 55.964 56.100 0.077 0.000 1.034 156 R CB 0.935 31.272 30.300 0.061 0.000 0.993 156 R HN 0.607 nan 8.270 nan 0.000 0.459 157 S N 1.228 116.996 115.700 0.114 0.000 3.631 157 S HA -0.239 4.288 4.470 0.095 0.000 0.366 157 S C 0.855 175.511 174.600 0.094 0.000 0.993 157 S CA 0.517 58.782 58.200 0.109 0.000 1.167 157 S CB -0.794 62.452 63.200 0.077 0.000 0.909 157 S HN 0.851 nan 8.310 nan 0.000 0.478 158 A N 0.231 123.124 122.820 0.123 0.000 1.984 158 A HA 0.367 4.744 4.320 0.095 0.000 0.214 158 A C 1.056 178.700 177.584 0.099 0.000 1.173 158 A CA 1.207 53.306 52.037 0.104 0.000 0.673 158 A CB 0.182 19.251 19.000 0.115 0.000 0.830 158 A HN 0.669 nan 8.150 nan 0.000 0.453 159 T N 0.475 115.108 114.554 0.132 0.000 2.792 159 T HA 0.447 4.854 4.350 0.095 0.000 0.280 159 T C -0.277 174.369 174.700 -0.090 0.000 0.990 159 T CA -0.498 61.647 62.100 0.075 0.000 0.960 159 T CB 1.388 70.394 68.868 0.230 0.000 0.939 159 T HN 0.403 nan 8.240 nan 0.000 0.439 160 R N 2.844 123.269 120.500 -0.124 0.000 2.221 160 R HA 0.555 4.952 4.340 0.095 0.000 0.327 160 R C -1.424 174.687 176.300 -0.316 0.000 1.033 160 R CA -0.345 55.641 56.100 -0.190 0.000 0.887 160 R CB 0.368 30.599 30.300 -0.114 0.000 1.057 160 R HN 0.426 nan 8.270 nan 0.000 0.455 161 V N 5.763 125.398 119.914 -0.464 0.000 2.398 161 V HA 0.401 4.578 4.120 0.095 0.000 0.282 161 V C 0.914 176.808 176.094 -0.334 0.000 1.014 161 V CA 0.038 62.019 62.300 -0.531 0.000 0.838 161 V CB 0.731 31.893 31.823 -1.102 0.000 1.018 161 V HN 1.174 nan 8.190 nan 0.000 0.432 162 G N 4.397 113.076 108.800 -0.202 0.000 2.596 162 G HA2 -0.275 3.742 3.960 0.095 0.000 0.304 162 G HA3 -0.275 3.742 3.960 0.095 0.000 0.304 162 G C 0.936 175.771 174.900 -0.109 0.000 1.189 162 G CA 1.456 46.481 45.100 -0.125 0.000 0.986 162 G HN 1.359 nan 8.290 nan 0.000 0.548 163 R N 0.757 121.206 120.500 -0.085 0.000 2.317 163 R HA 0.546 4.943 4.340 0.095 0.000 0.208 163 R C 0.982 177.245 176.300 -0.062 0.000 0.914 163 R CA 2.057 58.121 56.100 -0.060 0.000 1.060 163 R CB -0.388 29.890 30.300 -0.036 0.000 1.015 163 R HN 0.826 nan 8.270 nan 0.000 0.498 164 E N -0.496 119.641 120.200 -0.105 0.000 2.232 164 E HA 0.624 5.031 4.350 0.095 0.000 0.264 164 E C -0.702 175.807 176.600 -0.151 0.000 0.973 164 E CA -0.734 55.617 56.400 -0.081 0.000 0.849 164 E CB 1.720 31.404 29.700 -0.027 0.000 1.198 164 E HN 0.312 nan 8.360 nan 0.000 0.407 165 R N 0.830 121.310 120.500 -0.034 0.000 2.628 165 R HA 0.432 4.829 4.340 0.095 0.000 0.288 165 R C -1.175 175.260 176.300 0.225 0.000 0.980 165 R CA -0.877 55.216 56.100 -0.011 0.000 0.891 165 R CB 1.373 31.692 30.300 0.031 0.000 1.188 165 R HN 0.414 nan 8.270 nan 0.000 0.450 166 W N 1.323 122.660 121.300 0.061 0.000 2.627 166 W HA 0.386 5.103 4.660 0.094 0.000 0.339 166 W C -0.077 176.535 176.519 0.154 0.000 1.058 166 W CA -1.094 56.323 57.345 0.121 0.000 1.223 166 W CB 0.921 30.397 29.460 0.026 0.000 1.389 166 W HN 0.377 nan 8.180 nan 0.000 0.541 167 N N 1.112 120.044 118.700 0.387 0.000 2.518 167 N HA 0.352 5.149 4.740 0.095 0.000 0.283 167 N C -0.880 174.781 175.510 0.253 0.000 1.119 167 N CA -0.383 52.816 53.050 0.248 0.000 0.983 167 N CB 1.892 40.475 38.487 0.161 0.000 1.139 167 N HN -0.010 nan 8.380 nan 0.000 0.465 168 V N 2.038 122.052 119.914 0.166 0.000 2.417 168 V HA 0.244 4.421 4.120 0.095 0.000 0.291 168 V C 0.177 176.266 176.094 -0.007 0.000 1.024 168 V CA -0.854 61.480 62.300 0.057 0.000 0.861 168 V CB 1.825 33.666 31.823 0.030 0.000 0.985 168 V HN 0.313 nan 8.190 nan 0.000 0.436 169 V N 6.974 126.851 119.914 -0.062 0.000 2.461 169 V HA 0.373 4.550 4.120 0.095 0.000 0.275 169 V C 0.198 176.246 176.094 -0.076 0.000 1.047 169 V CA -0.178 62.091 62.300 -0.051 0.000 0.955 169 V CB 1.113 32.906 31.823 -0.051 0.000 0.988 169 V HN 0.629 nan 8.190 nan 0.000 0.471 173 L N 0.783 121.935 121.223 -0.118 0.000 2.528 173 L HA 0.655 5.052 4.340 0.095 0.000 0.267 173 L C -0.786 176.089 176.870 0.009 0.000 0.961 173 L CA -0.621 54.073 54.840 -0.244 0.000 0.866 173 L CB 1.521 43.110 42.059 -0.783 0.000 1.248 173 L HN 0.570 nan 8.230 nan 0.000 0.404 174 L N 4.379 125.626 121.223 0.040 0.000 2.418 174 L HA 0.457 4.854 4.340 0.095 0.000 0.265 174 L C 1.672 178.576 176.870 0.056 0.000 1.143 174 L CA -0.473 54.422 54.840 0.092 0.000 0.809 174 L CB 0.922 43.007 42.059 0.042 0.000 1.124 174 L HN 0.785 nan 8.230 nan 0.000 0.456 175 R N 0.754 121.270 120.500 0.027 0.000 2.112 175 R HA -0.200 4.197 4.340 0.095 0.000 0.242 175 R C 1.901 178.131 176.300 -0.116 0.000 1.137 175 R CA 1.845 57.783 56.100 -0.270 0.000 0.944 175 R CB 0.033 30.279 30.300 -0.091 0.000 0.857 175 R HN 0.675 nan 8.270 nan 0.000 0.435 176 Q N 0.260 120.033 119.800 -0.044 0.000 2.170 176 Q HA -0.173 4.224 4.340 0.095 0.000 0.203 176 Q C 1.892 177.859 176.000 -0.054 0.000 0.976 176 Q CA 1.643 57.420 55.803 -0.043 0.000 0.858 176 Q CB -0.008 28.714 28.738 -0.027 0.000 0.907 176 Q HN 0.589 nan 8.270 nan 0.000 0.433 177 E N -0.282 119.899 120.200 -0.033 0.000 2.028 177 E HA -0.195 4.212 4.350 0.095 0.000 0.191 177 E C 1.666 178.251 176.600 -0.026 0.000 0.988 177 E CA 1.056 57.439 56.400 -0.029 0.000 0.799 177 E CB -0.311 29.380 29.700 -0.016 0.000 0.755 177 E HN 0.385 nan 8.360 nan 0.000 0.447 178 W N 1.706 122.853 121.300 -0.256 0.000 2.338 178 W HA -0.193 4.473 4.660 0.009 0.000 0.304 178 W C 2.217 178.589 176.519 -0.245 0.000 1.212 178 W CA 2.031 59.206 57.345 -0.283 0.000 1.264 178 W CB -0.293 28.851 29.460 -0.526 0.000 1.142 178 W HN 0.016 nan 8.180 nan 0.000 0.512 179 A N 0.786 123.389 122.820 -0.361 0.000 2.014 179 A HA 0.274 4.651 4.320 0.095 0.000 0.218 179 A C 1.647 178.989 177.584 -0.405 0.000 1.163 179 A CA 1.038 52.715 52.037 -0.600 0.000 0.652 179 A CB -1.400 17.406 19.000 -0.322 0.000 0.808 179 A HN 0.340 nan 8.150 nan 0.000 0.449 180 A N 0.000 122.668 122.820 -0.253 0.000 2.254 180 A HA 0.000 4.377 4.320 0.095 0.000 0.244 180 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 180 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486