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 3mqc_1_D DATA FIRST_RESID 10 DATA SEQUENCE SEACRDGLRA VXECRNVTHL LQQELTEAQK GFQDVEAQAA TCNHTVXALX DATA SEQUENCE ASLDAEKAQG QKKVEELEGE ITTLNHKLQD ASAEVERLRR ENQVLSVRIA 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 0.000 0.000 1.055 10 S CA 0.000 58.200 58.200 0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 0.000 0.000 0.593 11 E N 1.155 121.355 120.200 0.000 0.000 2.204 11 E HA 0.185 4.535 4.350 -0.000 0.000 0.194 11 E C 1.658 178.258 176.600 -0.000 0.000 0.989 11 E CA 1.971 58.371 56.400 0.000 0.000 0.824 11 E CB -0.423 29.277 29.700 0.000 0.000 0.756 11 E HN 0.562 nan 8.360 nan 0.000 0.477 12 A N -0.048 122.772 122.820 -0.000 0.000 1.877 12 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 12 A C 2.558 180.142 177.584 -0.001 0.000 1.186 12 A CA 1.383 53.420 52.037 -0.001 0.000 0.620 12 A CB -1.137 17.863 19.000 -0.001 0.000 0.822 12 A HN 0.489 nan 8.150 nan 0.000 0.443 13 C N -0.538 118.762 119.300 -0.000 0.000 2.401 13 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 13 C C 2.977 177.967 174.990 -0.000 0.000 1.233 13 C CA 1.453 60.470 59.018 -0.000 0.000 1.753 13 C CB -1.300 26.440 27.740 -0.000 0.000 2.029 13 C HN 0.791 nan 8.230 nan 0.000 0.478 14 R N 0.780 121.280 120.500 0.000 0.000 2.081 14 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 14 R C 1.568 177.868 176.300 -0.000 0.000 1.131 14 R CA 2.392 58.492 56.100 0.000 0.000 0.960 14 R CB -0.625 29.676 30.300 0.001 0.000 0.856 14 R HN 0.402 nan 8.270 nan 0.000 0.436 15 D N 0.234 120.634 120.400 -0.001 0.000 2.084 15 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 15 D C 1.938 178.237 176.300 -0.002 0.000 0.990 15 D CA 1.754 55.753 54.000 -0.001 0.000 0.826 15 D CB -0.739 40.061 40.800 -0.001 0.000 0.971 15 D HN 0.491 nan 8.370 nan 0.000 0.453 16 G N 1.274 110.073 108.800 -0.002 0.000 2.514 16 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 16 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 16 G C 1.551 176.449 174.900 -0.003 0.000 1.198 16 G CA 0.630 45.728 45.100 -0.003 0.000 0.780 16 G HN 0.143 nan 8.290 nan 0.000 0.565 17 L N 1.067 122.288 121.223 -0.002 0.000 1.965 17 L HA -0.204 4.136 4.340 -0.000 0.000 0.226 17 L C 3.094 179.963 176.870 -0.002 0.000 1.083 17 L CA 2.187 57.026 54.840 -0.002 0.000 0.790 17 L CB -1.231 40.828 42.059 0.000 0.000 0.898 17 L HN 0.324 nan 8.230 nan 0.000 0.439 18 R N -0.959 119.540 120.500 -0.002 0.000 2.094 18 R HA -0.212 4.127 4.340 -0.000 0.000 0.239 18 R C 2.159 178.456 176.300 -0.005 0.000 1.137 18 R CA 1.520 57.619 56.100 -0.002 0.000 0.943 18 R CB -0.935 29.364 30.300 -0.001 0.000 0.850 18 R HN 0.476 nan 8.270 nan 0.000 0.433 19 A N 1.605 124.422 122.820 -0.006 0.000 1.881 19 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 19 A C 1.558 179.135 177.584 -0.013 0.000 1.215 19 A CA 1.716 53.748 52.037 -0.009 0.000 0.648 19 A CB -1.003 17.992 19.000 -0.008 0.000 0.832 19 A HN 0.115 nan 8.150 nan 0.000 0.455 23 C N 2.255 121.530 119.300 -0.042 0.000 2.401 23 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 23 C C 2.705 177.634 174.990 -0.103 0.000 1.233 23 C CA 1.570 60.554 59.018 -0.057 0.000 1.753 23 C CB -1.090 26.623 27.740 -0.045 0.000 2.029 23 C HN 0.358 nan 8.230 nan 0.000 0.478 24 R N 1.269 121.703 120.500 -0.111 0.000 2.082 24 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 24 R C 2.116 178.221 176.300 -0.325 0.000 1.136 24 R CA 1.876 57.853 56.100 -0.205 0.000 0.935 24 R CB -0.392 29.837 30.300 -0.118 0.000 0.842 24 R HN 0.565 nan 8.270 nan 0.000 0.430 25 N N 0.142 118.762 118.700 -0.134 0.000 2.104 25 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 25 N C 1.831 177.306 175.510 -0.058 0.000 1.024 25 N CA 1.293 54.321 53.050 -0.037 0.000 0.853 25 N CB -0.339 38.168 38.487 0.033 0.000 1.008 25 N HN 0.092 nan 8.380 nan 0.000 0.424 26 V N 1.579 121.450 119.914 -0.072 0.000 2.295 26 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 26 V C 2.674 178.736 176.094 -0.055 0.000 1.049 26 V CA 2.253 64.528 62.300 -0.042 0.000 1.024 26 V CB -1.007 30.795 31.823 -0.035 0.000 0.648 26 V HN 0.546 nan 8.190 nan 0.000 0.447 27 T N -2.603 111.880 114.554 -0.118 0.000 2.803 27 T HA -0.286 4.064 4.350 -0.000 0.000 0.269 27 T C 1.759 176.428 174.700 -0.051 0.000 1.052 27 T CA 1.681 63.722 62.100 -0.098 0.000 1.136 27 T CB -0.588 68.199 68.868 -0.135 0.000 0.864 27 T HN 0.569 nan 8.240 nan 0.000 0.467 28 H N 0.902 119.973 119.070 0.003 0.000 2.352 28 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 28 H C 2.268 177.598 175.328 0.002 0.000 1.097 28 H CA 1.505 57.555 56.048 0.002 0.000 1.311 28 H CB -0.763 29.000 29.762 0.002 0.000 1.377 28 H HN 0.287 nan 8.280 nan 0.000 0.504 29 L N 0.781 122.072 121.223 0.115 0.000 2.046 29 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 29 L C 2.386 179.281 176.870 0.041 0.000 1.077 29 L CA 1.114 55.992 54.840 0.063 0.000 0.747 29 L CB -1.026 41.057 42.059 0.040 0.000 0.896 29 L HN 0.152 nan 8.230 nan 0.000 0.432 30 L N -0.549 120.692 121.223 0.029 0.000 2.042 30 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 30 L C 2.510 179.398 176.870 0.031 0.000 1.076 30 L CA 1.883 56.735 54.840 0.021 0.000 0.749 30 L CB -0.796 41.268 42.059 0.008 0.000 0.893 30 L HN 0.428 nan 8.230 nan 0.000 0.432 31 Q N -1.145 118.684 119.800 0.048 0.000 2.167 31 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 31 Q C 2.238 178.263 176.000 0.042 0.000 0.970 31 Q CA 1.754 57.588 55.803 0.052 0.000 0.855 31 Q CB -0.010 28.775 28.738 0.079 0.000 0.911 31 Q HN 0.657 nan 8.270 nan 0.000 0.438 32 Q N -0.400 119.425 119.800 0.042 0.000 2.079 32 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 32 Q C 1.865 177.875 176.000 0.017 0.000 0.974 32 Q CA 0.989 56.808 55.803 0.026 0.000 0.840 32 Q CB 0.044 28.796 28.738 0.023 0.000 0.898 32 Q HN 0.326 nan 8.270 nan 0.000 0.430 33 E N 0.973 121.184 120.200 0.017 0.000 2.072 33 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 33 E C 2.180 178.784 176.600 0.007 0.000 0.985 33 E CA 0.691 57.095 56.400 0.007 0.000 0.801 33 E CB -0.165 29.538 29.700 0.006 0.000 0.750 33 E HN 0.352 nan 8.360 nan 0.000 0.452 34 L N 0.734 121.968 121.223 0.019 0.000 2.043 34 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 34 L C 2.562 179.449 176.870 0.028 0.000 1.075 34 L CA 1.529 56.386 54.840 0.028 0.000 0.752 34 L CB -0.747 41.334 42.059 0.037 0.000 0.891 34 L HN 0.128 nan 8.230 nan 0.000 0.432 35 T N -1.186 113.382 114.554 0.024 0.000 2.759 35 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 35 T C 1.765 176.470 174.700 0.009 0.000 1.042 35 T CA 1.467 63.579 62.100 0.021 0.000 1.140 35 T CB -0.102 68.776 68.868 0.017 0.000 0.864 35 T HN 0.222 nan 8.240 nan 0.000 0.455 36 E N 1.084 121.282 120.200 -0.004 0.000 2.028 36 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 36 E C 2.349 178.919 176.600 -0.049 0.000 0.988 36 E CA 1.229 57.614 56.400 -0.024 0.000 0.799 36 E CB -0.668 29.016 29.700 -0.027 0.000 0.755 36 E HN 0.419 nan 8.360 nan 0.000 0.447 37 A N 0.682 123.470 122.820 -0.054 0.000 1.917 37 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 37 A C 2.218 179.756 177.584 -0.077 0.000 1.182 37 A CA 2.248 54.218 52.037 -0.112 0.000 0.633 37 A CB -0.841 18.125 19.000 -0.057 0.000 0.819 37 A HN 0.423 nan 8.150 nan 0.000 0.448 38 Q N -0.069 119.756 119.800 0.041 0.000 2.096 38 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 38 Q C 2.158 178.204 176.000 0.077 0.000 0.982 38 Q CA 2.239 58.112 55.803 0.116 0.000 0.850 38 Q CB -0.216 28.576 28.738 0.091 0.000 0.901 38 Q HN 0.754 nan 8.270 nan 0.000 0.422 39 K N -0.538 119.872 120.400 0.017 0.000 2.057 39 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 39 K C 1.955 178.544 176.600 -0.019 0.000 1.049 39 K CA 1.498 57.788 56.287 0.006 0.000 0.931 39 K CB -0.582 31.913 32.500 -0.008 0.000 0.714 39 K HN 0.305 nan 8.250 nan 0.000 0.440 40 G N 1.003 109.747 108.800 -0.094 0.000 2.514 40 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 40 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 40 G C 1.215 176.033 174.900 -0.137 0.000 1.198 40 G CA 1.053 46.046 45.100 -0.178 0.000 0.780 40 G HN 0.297 nan 8.290 nan 0.000 0.565 41 F N 0.948 120.900 119.950 0.002 0.000 2.126 41 F HA -0.077 4.450 4.527 0.000 0.000 0.299 41 F C 3.065 178.866 175.800 0.002 0.000 1.096 41 F CA 1.610 59.612 58.000 0.003 0.000 1.255 41 F CB -0.758 38.243 39.000 0.003 0.000 0.997 41 F HN 0.186 nan 8.300 nan 0.000 0.479 42 Q N -0.015 119.890 119.800 0.175 0.000 2.020 42 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 42 Q C 1.995 178.032 176.000 0.062 0.000 0.982 42 Q CA 1.730 57.593 55.803 0.100 0.000 0.838 42 Q CB -0.242 28.538 28.738 0.070 0.000 0.899 42 Q HN 0.275 nan 8.270 nan 0.000 0.423 43 D N -0.282 120.140 120.400 0.037 0.000 2.149 43 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 43 D C 1.900 178.217 176.300 0.028 0.000 0.990 43 D CA 0.923 54.935 54.000 0.019 0.000 0.839 43 D CB -0.208 40.592 40.800 -0.000 0.000 0.948 43 D HN 0.069 nan 8.370 nan 0.000 0.460 44 V N 0.882 120.822 119.914 0.043 0.000 2.332 44 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 44 V C 2.451 178.586 176.094 0.068 0.000 1.055 44 V CA 1.802 64.138 62.300 0.059 0.000 1.038 44 V CB -0.357 31.518 31.823 0.087 0.000 0.651 44 V HN 0.199 nan 8.190 nan 0.000 0.450 45 E N -0.304 119.944 120.200 0.080 0.000 2.077 45 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 45 E C 2.264 178.887 176.600 0.037 0.000 0.989 45 E CA 1.229 57.666 56.400 0.060 0.000 0.800 45 E CB -0.254 29.481 29.700 0.059 0.000 0.746 45 E HN 0.595 nan 8.360 nan 0.000 0.452 46 A N 0.696 123.533 122.820 0.028 0.000 1.865 46 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 46 A C 2.081 179.672 177.584 0.010 0.000 1.191 46 A CA 1.884 53.927 52.037 0.010 0.000 0.623 46 A CB -0.664 18.340 19.000 0.005 0.000 0.826 46 A HN 0.299 nan 8.150 nan 0.000 0.444 47 Q N -0.724 119.087 119.800 0.018 0.000 2.084 47 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 47 Q C 2.435 178.452 176.000 0.029 0.000 0.978 47 Q CA 1.406 57.220 55.803 0.019 0.000 0.844 47 Q CB -0.437 28.311 28.738 0.018 0.000 0.898 47 Q HN 0.692 nan 8.270 nan 0.000 0.426 48 A N 1.239 124.082 122.820 0.038 0.000 1.859 48 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 48 A C 2.336 179.957 177.584 0.061 0.000 1.198 48 A CA 1.968 54.034 52.037 0.048 0.000 0.629 48 A CB -1.243 17.787 19.000 0.051 0.000 0.830 48 A HN 0.437 nan 8.150 nan 0.000 0.446 49 A N -1.171 121.681 122.820 0.053 0.000 1.917 49 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 49 A C 2.324 179.950 177.584 0.070 0.000 1.182 49 A CA 2.631 54.706 52.037 0.064 0.000 0.633 49 A CB -1.472 17.515 19.000 -0.022 0.000 0.819 49 A HN 0.505 nan 8.150 nan 0.000 0.448 50 T N -0.990 113.579 114.554 0.024 0.000 2.643 50 T HA -0.230 4.120 4.350 -0.000 0.000 0.264 50 T C 1.995 176.740 174.700 0.074 0.000 1.045 50 T CA 1.474 63.592 62.100 0.029 0.000 1.155 50 T CB -1.038 67.839 68.868 0.014 0.000 0.863 50 T HN 0.652 nan 8.240 nan 0.000 0.420 51 C N 2.198 121.534 119.300 0.060 0.000 2.388 51 C HA -0.165 4.294 4.460 -0.000 0.000 0.277 51 C C 2.719 177.751 174.990 0.070 0.000 1.210 51 C CA 1.230 60.280 59.018 0.054 0.000 1.743 51 C CB -1.551 26.213 27.740 0.039 0.000 2.047 51 C HN 0.527 nan 8.230 nan 0.000 0.458 52 N N -0.013 118.740 118.700 0.088 0.000 2.073 52 N HA -0.205 4.535 4.740 -0.000 0.000 0.199 52 N C 1.437 176.988 175.510 0.068 0.000 1.023 52 N CA 2.448 55.548 53.050 0.083 0.000 0.880 52 N CB -0.736 37.827 38.487 0.127 0.000 1.052 52 N HN 0.720 nan 8.380 nan 0.000 0.449 53 H N -0.595 118.478 119.070 0.005 0.000 2.395 53 H HA 0.069 4.625 4.556 -0.000 0.000 0.299 53 H C 1.979 177.309 175.328 0.004 0.000 1.070 53 H CA 1.552 57.603 56.048 0.004 0.000 1.356 53 H CB -0.478 29.287 29.762 0.004 0.000 1.401 53 H HN 0.226 nan 8.280 nan 0.000 0.524 54 T N 0.521 115.143 114.554 0.112 0.000 2.684 54 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 54 T C 1.321 176.039 174.700 0.030 0.000 1.036 54 T CA 0.864 62.999 62.100 0.058 0.000 1.148 54 T CB -0.412 68.482 68.868 0.045 0.000 0.863 54 T HN -0.007 nan 8.240 nan 0.000 0.436 61 S N 0.469 116.169 115.700 -0.001 0.000 2.382 61 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 61 S C 1.807 176.407 174.600 -0.001 0.000 1.027 61 S CA 1.678 59.878 58.200 0.001 0.000 0.991 61 S CB -0.360 62.841 63.200 0.002 0.000 0.823 61 S HN 0.473 nan 8.310 nan 0.000 0.469 62 L N 2.376 123.598 121.223 -0.002 0.000 1.970 62 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 62 L C 1.791 178.660 176.870 -0.002 0.000 1.071 62 L CA 1.948 56.786 54.840 -0.002 0.000 0.751 62 L CB -0.828 41.230 42.059 -0.003 0.000 0.889 62 L HN 0.104 nan 8.230 nan 0.000 0.432 63 D N -0.552 119.846 120.400 -0.003 0.000 2.158 63 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 63 D C 2.140 178.439 176.300 -0.003 0.000 0.995 63 D CA 1.466 55.464 54.000 -0.004 0.000 0.846 63 D CB -0.268 40.529 40.800 -0.005 0.000 0.941 63 D HN 0.491 nan 8.370 nan 0.000 0.456 64 A N 0.719 123.538 122.820 -0.002 0.000 1.845 64 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 64 A C 2.177 179.760 177.584 -0.001 0.000 1.195 64 A CA 1.938 53.974 52.037 -0.001 0.000 0.616 64 A CB -0.734 18.265 19.000 -0.000 0.000 0.832 64 A HN 0.148 nan 8.150 nan 0.000 0.443 65 E N 0.223 120.422 120.200 -0.001 0.000 2.086 65 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 65 E C 1.956 178.555 176.600 -0.002 0.000 1.012 65 E CA 2.113 58.513 56.400 -0.001 0.000 0.812 65 E CB -0.233 29.466 29.700 -0.001 0.000 0.743 65 E HN 0.632 nan 8.360 nan 0.000 0.453 66 K N -0.473 119.926 120.400 -0.002 0.000 2.057 66 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 66 K C 2.159 178.758 176.600 -0.002 0.000 1.049 66 K CA 1.099 57.384 56.287 -0.002 0.000 0.931 66 K CB -0.216 32.283 32.500 -0.002 0.000 0.714 66 K HN 0.199 nan 8.250 nan 0.000 0.440 67 A N 1.469 124.288 122.820 -0.002 0.000 1.902 67 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 67 A C 2.179 179.762 177.584 -0.002 0.000 1.181 67 A CA 1.688 53.723 52.037 -0.002 0.000 0.623 67 A CB -0.574 18.425 19.000 -0.002 0.000 0.818 67 A HN 0.405 nan 8.150 nan 0.000 0.443 68 Q N -0.534 119.264 119.800 -0.002 0.000 2.020 68 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 68 Q C 2.084 178.083 176.000 -0.003 0.000 0.982 68 Q CA 1.906 57.708 55.803 -0.002 0.000 0.838 68 Q CB -0.716 28.021 28.738 -0.002 0.000 0.899 68 Q HN 0.503 nan 8.270 nan 0.000 0.423 69 G N 0.927 109.725 108.800 -0.002 0.000 2.628 69 G HA2 -0.419 3.540 3.960 -0.000 0.000 0.217 69 G HA3 -0.419 3.540 3.960 -0.000 0.000 0.217 69 G C 1.286 176.183 174.900 -0.003 0.000 1.240 69 G CA 1.123 46.221 45.100 -0.003 0.000 0.792 69 G HN 0.538 nan 8.290 nan 0.000 0.593 70 Q N 0.165 119.963 119.800 -0.003 0.000 2.133 70 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 70 Q C 2.533 178.531 176.000 -0.004 0.000 0.991 70 Q CA 2.269 58.070 55.803 -0.004 0.000 0.867 70 Q CB -0.212 28.524 28.738 -0.003 0.000 0.911 70 Q HN 0.609 nan 8.270 nan 0.000 0.417 71 K N 0.139 120.537 120.400 -0.004 0.000 2.025 71 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 71 K C 2.122 178.719 176.600 -0.005 0.000 1.049 71 K CA 1.553 57.838 56.287 -0.004 0.000 0.933 71 K CB -0.067 32.432 32.500 -0.003 0.000 0.714 71 K HN -0.086 nan 8.250 nan 0.000 0.438 72 K N 0.553 120.950 120.400 -0.005 0.000 2.057 72 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 72 K C 1.775 178.371 176.600 -0.007 0.000 1.049 72 K CA 1.411 57.695 56.287 -0.005 0.000 0.931 72 K CB -0.346 32.151 32.500 -0.005 0.000 0.714 72 K HN 0.037 nan 8.250 nan 0.000 0.440 73 V N 0.993 120.903 119.914 -0.007 0.000 2.343 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 73 V C 2.282 178.370 176.094 -0.010 0.000 1.051 73 V CA 2.189 64.484 62.300 -0.008 0.000 1.036 73 V CB -0.432 31.387 31.823 -0.007 0.000 0.654 73 V HN 0.465 nan 8.190 nan 0.000 0.451 74 E N -0.154 120.041 120.200 -0.009 0.000 2.031 74 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 74 E C 2.274 178.867 176.600 -0.012 0.000 0.994 74 E CA 1.687 58.081 56.400 -0.009 0.000 0.800 74 E CB -0.116 29.580 29.700 -0.007 0.000 0.752 74 E HN 0.644 nan 8.360 nan 0.000 0.447 75 E N 0.026 120.220 120.200 -0.010 0.000 2.070 75 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 75 E C 2.071 178.663 176.600 -0.015 0.000 1.004 75 E CA 1.206 57.599 56.400 -0.011 0.000 0.805 75 E CB -0.009 29.686 29.700 -0.008 0.000 0.744 75 E HN 0.278 nan 8.360 nan 0.000 0.451 76 L N 0.133 121.347 121.223 -0.015 0.000 2.179 76 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 76 L C 2.240 179.096 176.870 -0.024 0.000 1.096 76 L CA 0.871 55.701 54.840 -0.018 0.000 0.779 76 L CB -0.283 41.767 42.059 -0.014 0.000 0.922 76 L HN 0.178 nan 8.230 nan 0.000 0.443 77 E N 0.182 120.368 120.200 -0.024 0.000 2.106 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 77 E C 2.172 178.746 176.600 -0.044 0.000 0.984 77 E CA 0.932 57.313 56.400 -0.031 0.000 0.806 77 E CB -0.162 29.523 29.700 -0.024 0.000 0.750 77 E HN 0.515 nan 8.360 nan 0.000 0.458 78 G N 1.333 110.111 108.800 -0.036 0.000 2.514 78 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 78 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 78 G C 1.327 176.193 174.900 -0.056 0.000 1.198 78 G CA 0.796 45.871 45.100 -0.042 0.000 0.780 78 G HN 0.202 nan 8.290 nan 0.000 0.565 79 E N 0.042 120.216 120.200 -0.042 0.000 2.070 79 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 79 E C 2.593 179.157 176.600 -0.060 0.000 1.004 79 E CA 1.032 57.407 56.400 -0.042 0.000 0.805 79 E CB -0.223 29.461 29.700 -0.028 0.000 0.744 79 E HN 0.519 nan 8.360 nan 0.000 0.451 80 I N 1.069 121.603 120.570 -0.061 0.000 2.127 80 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 80 I C 2.865 178.910 176.117 -0.119 0.000 1.075 80 I CA 1.823 63.082 61.300 -0.069 0.000 1.334 80 I CB -0.637 37.332 38.000 -0.052 0.000 1.040 80 I HN 0.244 nan 8.210 nan 0.000 0.405 81 T N -2.831 111.621 114.554 -0.169 0.000 2.881 81 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 81 T C 1.783 176.166 174.700 -0.529 0.000 1.068 81 T CA 1.727 63.617 62.100 -0.349 0.000 1.131 81 T CB -0.775 67.893 68.868 -0.335 0.000 0.871 81 T HN 0.232 nan 8.240 nan 0.000 0.479 82 T N 2.036 116.431 114.554 -0.265 0.000 2.708 82 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 82 T C 1.762 176.417 174.700 -0.075 0.000 1.037 82 T CA 1.142 63.158 62.100 -0.140 0.000 1.146 82 T CB -0.451 68.385 68.868 -0.053 0.000 0.865 82 T HN 0.151 nan 8.240 nan 0.000 0.435 83 L N 1.708 122.890 121.223 -0.069 0.000 2.005 83 L HA -0.015 4.324 4.340 -0.000 0.000 0.207 83 L C 2.389 179.251 176.870 -0.014 0.000 1.072 83 L CA 1.426 56.249 54.840 -0.027 0.000 0.744 83 L CB -0.902 41.141 42.059 -0.026 0.000 0.895 83 L HN 0.172 nan 8.230 nan 0.000 0.433 84 N N -0.714 117.956 118.700 -0.049 0.000 2.091 84 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 84 N C 1.864 177.432 175.510 0.097 0.000 1.021 84 N CA 1.731 54.778 53.050 -0.005 0.000 0.862 84 N CB -0.327 38.137 38.487 -0.039 0.000 1.018 84 N HN 0.588 nan 8.380 nan 0.000 0.429 85 H N 0.231 119.301 119.070 0.000 0.000 2.357 85 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 85 H C 1.871 177.199 175.328 0.000 0.000 1.082 85 H CA 0.799 56.847 56.048 0.000 0.000 1.342 85 H CB 0.258 30.020 29.762 0.000 0.000 1.389 85 H HN 0.175 nan 8.280 nan 0.000 0.511 86 K N 0.542 121.020 120.400 0.130 0.000 2.148 86 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 86 K C 2.150 178.779 176.600 0.047 0.000 1.050 86 K CA 0.602 56.930 56.287 0.068 0.000 0.942 86 K CB -0.073 32.453 32.500 0.044 0.000 0.724 86 K HN 0.120 nan 8.250 nan 0.000 0.446 87 L N 1.494 122.745 121.223 0.046 0.000 1.994 87 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 87 L C 2.259 179.149 176.870 0.033 0.000 1.071 87 L CA 1.725 56.585 54.840 0.032 0.000 0.745 87 L CB -0.269 41.806 42.059 0.027 0.000 0.892 87 L HN 0.025 nan 8.230 nan 0.000 0.431 88 Q N -0.006 119.822 119.800 0.047 0.000 2.152 88 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 88 Q C 1.943 177.955 176.000 0.020 0.000 0.985 88 Q CA 1.999 57.822 55.803 0.034 0.000 0.863 88 Q CB -0.506 28.257 28.738 0.042 0.000 0.904 88 Q HN 0.591 nan 8.270 nan 0.000 0.422 89 D N -0.692 119.722 120.400 0.023 0.000 2.117 89 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 89 D C 1.634 177.941 176.300 0.011 0.000 0.982 89 D CA 1.326 55.333 54.000 0.012 0.000 0.828 89 D CB -0.217 40.591 40.800 0.014 0.000 0.967 89 D HN 0.278 nan 8.370 nan 0.000 0.464 90 A N 0.859 123.688 122.820 0.015 0.000 1.851 90 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 90 A C 2.346 179.936 177.584 0.009 0.000 1.195 90 A CA 2.355 54.398 52.037 0.011 0.000 0.622 90 A CB -0.972 18.036 19.000 0.012 0.000 0.831 90 A HN 0.238 nan 8.150 nan 0.000 0.444 91 S N -0.510 115.196 115.700 0.011 0.000 2.402 91 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 91 S C 2.031 176.635 174.600 0.006 0.000 1.030 91 S CA 1.684 59.889 58.200 0.009 0.000 1.003 91 S CB -0.469 62.738 63.200 0.011 0.000 0.813 91 S HN 0.835 nan 8.310 nan 0.000 0.477 92 A N 0.803 123.626 122.820 0.005 0.000 1.897 92 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 92 A C 1.986 179.572 177.584 0.002 0.000 1.181 92 A CA 1.749 53.787 52.037 0.002 0.000 0.620 92 A CB -0.912 18.088 19.000 -0.000 0.000 0.821 92 A HN 0.640 nan 8.150 nan 0.000 0.443 93 E N -0.030 120.172 120.200 0.003 0.000 2.077 93 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 93 E C 1.761 178.362 176.600 0.002 0.000 0.989 93 E CA 1.572 57.973 56.400 0.002 0.000 0.800 93 E CB -0.356 29.345 29.700 0.003 0.000 0.746 93 E HN 0.223 nan 8.360 nan 0.000 0.452 94 V N 1.186 121.102 119.914 0.003 0.000 2.261 94 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 94 V C 2.356 178.451 176.094 0.002 0.000 1.047 94 V CA 2.122 64.424 62.300 0.003 0.000 1.015 94 V CB -0.562 31.263 31.823 0.004 0.000 0.642 94 V HN 0.318 nan 8.190 nan 0.000 0.446 95 E N -0.114 120.087 120.200 0.002 0.000 2.097 95 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 95 E C 2.339 178.939 176.600 0.001 0.000 1.000 95 E CA 1.617 58.018 56.400 0.001 0.000 0.804 95 E CB -0.334 29.366 29.700 0.001 0.000 0.740 95 E HN 0.510 nan 8.360 nan 0.000 0.454 96 R N 0.188 120.689 120.500 0.001 0.000 2.070 96 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 96 R C 2.407 178.707 176.300 0.000 0.000 1.137 96 R CA 1.081 57.181 56.100 -0.000 0.000 0.945 96 R CB -0.241 30.059 30.300 -0.000 0.000 0.845 96 R HN 0.063 nan 8.270 nan 0.000 0.430 97 L N 1.252 122.475 121.223 0.001 0.000 2.012 97 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 97 L C 2.556 179.426 176.870 0.001 0.000 1.073 97 L CA 1.689 56.529 54.840 0.001 0.000 0.748 97 L CB -0.932 41.128 42.059 0.001 0.000 0.891 97 L HN 0.195 nan 8.230 nan 0.000 0.431 98 R N -0.978 119.522 120.500 0.001 0.000 2.112 98 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 98 R C 2.385 178.686 176.300 0.001 0.000 1.137 98 R CA 1.780 57.881 56.100 0.001 0.000 0.944 98 R CB -0.276 30.024 30.300 0.001 0.000 0.857 98 R HN 0.358 nan 8.270 nan 0.000 0.435 99 R N 0.144 120.644 120.500 0.000 0.000 2.088 99 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 99 R C 2.347 178.647 176.300 0.000 0.000 1.136 99 R CA 1.821 57.921 56.100 0.000 0.000 0.926 99 R CB -0.461 29.839 30.300 -0.000 0.000 0.837 99 R HN 0.359 nan 8.270 nan 0.000 0.429 100 E N 0.658 120.858 120.200 0.000 0.000 2.086 100 E HA -0.281 4.068 4.350 -0.000 0.000 0.200 100 E C 1.921 178.521 176.600 0.000 0.000 1.012 100 E CA 1.533 57.933 56.400 0.000 0.000 0.812 100 E CB -0.070 29.630 29.700 0.000 0.000 0.743 100 E HN 0.205 nan 8.360 nan 0.000 0.453 101 N N 0.380 119.080 118.700 0.000 0.000 2.069 101 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 101 N C 1.826 177.336 175.510 0.000 0.000 1.031 101 N CA 1.639 54.689 53.050 0.000 0.000 0.852 101 N CB -0.346 38.141 38.487 0.001 0.000 1.018 101 N HN 0.332 nan 8.380 nan 0.000 0.423 102 Q N 0.461 120.261 119.800 0.000 0.000 2.014 102 Q HA -0.134 4.206 4.340 -0.000 0.000 0.207 102 Q C 2.005 178.005 176.000 0.000 0.000 0.993 102 Q CA 2.137 57.940 55.803 0.000 0.000 0.850 102 Q CB -0.171 28.567 28.738 0.000 0.000 0.916 102 Q HN 0.111 nan 8.270 nan 0.000 0.417 103 V N 1.217 121.131 119.914 0.000 0.000 2.250 103 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 103 V C 2.434 178.528 176.094 0.000 0.000 1.060 103 V CA 2.145 64.445 62.300 0.000 0.000 1.030 103 V CB -0.685 31.138 31.823 -0.000 0.000 0.643 103 V HN 0.458 nan 8.190 nan 0.000 0.445 104 L N 0.346 121.569 121.223 0.000 0.000 2.042 104 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 104 L C 2.614 179.484 176.870 0.000 0.000 1.076 104 L CA 2.032 56.872 54.840 0.000 0.000 0.749 104 L CB -0.877 41.183 42.059 0.000 0.000 0.893 104 L HN 0.505 nan 8.230 nan 0.000 0.432 105 S N -0.655 115.045 115.700 0.000 0.000 2.383 105 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 105 S C 1.999 176.599 174.600 0.000 0.000 1.026 105 S CA 0.909 59.109 58.200 0.000 0.000 0.981 105 S CB -0.646 62.554 63.200 0.000 0.000 0.818 105 S HN 0.165 nan 8.310 nan 0.000 0.472 106 V N 2.435 122.349 119.914 0.000 0.000 2.295 106 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 106 V C 2.833 178.927 176.094 0.000 0.000 1.049 106 V CA 1.728 64.028 62.300 0.000 0.000 1.024 106 V CB -0.657 31.166 31.823 0.000 0.000 0.648 106 V HN 0.423 nan 8.190 nan 0.000 0.447 107 R N -0.564 119.936 120.500 0.000 0.000 2.139 107 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 107 R C 2.195 178.495 176.300 0.000 0.000 1.145 107 R CA 1.699 57.799 56.100 0.000 0.000 0.976 107 R CB -0.454 29.846 30.300 -0.000 0.000 0.866 107 R HN 0.492 nan 8.270 nan 0.000 0.449 108 I N 0.540 121.110 120.570 0.000 0.000 2.202 108 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 108 I C 1.550 177.667 176.117 0.000 0.000 1.091 108 I CA 0.570 61.870 61.300 0.000 0.000 1.368 108 I CB -0.420 37.580 38.000 0.000 0.000 1.058 108 I HN 0.099 nan 8.210 nan 0.000 0.410 109 A N 0.000 122.820 122.820 0.000 0.000 2.254 109 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 109 A CA 0.000 52.037 52.037 0.000 0.000 0.836 109 A CB 0.000 19.000 19.000 0.000 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486