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 2rjw_1_A DATA FIRST_RESID 10 DATA SEQUENCE PTKLETFPLD VLVNTAAEDL PRGVDPSRKE NYLSDEDFKA VFGMTRSAFA DATA SEQUENCE NLPLWKQQNL KKEKGLF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.294 177.300 -0.010 0.000 1.155 10 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 10 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 11 T N 0.753 115.307 114.554 -0.001 0.000 2.946 11 T HA 0.085 4.435 4.350 0.001 0.000 0.312 11 T C 0.362 175.058 174.700 -0.007 0.000 1.066 11 T CA 0.184 62.285 62.100 0.001 0.000 1.138 11 T CB 0.187 69.063 68.868 0.014 0.000 1.014 11 T HN 0.422 nan 8.240 nan 0.000 0.544 12 K N 3.209 123.600 120.400 -0.015 0.000 2.451 12 K HA 0.110 4.430 4.320 0.001 0.000 0.280 12 K C 0.012 176.601 176.600 -0.018 0.000 1.020 12 K CA -0.259 56.010 56.287 -0.030 0.000 1.008 12 K CB 0.189 32.670 32.500 -0.032 0.000 0.917 12 K HN 0.481 nan 8.250 nan 0.000 0.478 13 L N 3.875 125.070 121.223 -0.047 0.000 2.439 13 L HA 0.084 4.424 4.340 0.001 0.000 0.269 13 L C 0.721 177.607 176.870 0.027 0.000 1.179 13 L CA -0.049 54.780 54.840 -0.017 0.000 0.828 13 L CB 0.656 42.586 42.059 -0.215 0.000 1.106 13 L HN 0.721 nan 8.230 nan 0.000 0.467 14 E N 0.723 121.004 120.200 0.136 0.000 2.392 14 E HA 0.167 4.518 4.350 0.001 0.000 0.259 14 E C -0.623 175.976 176.600 -0.002 0.000 1.108 14 E CA -0.258 56.148 56.400 0.010 0.000 0.916 14 E CB 0.834 30.510 29.700 -0.040 0.000 0.989 14 E HN 0.492 nan 8.360 nan 0.000 0.432 15 T N 1.887 116.306 114.554 -0.225 0.000 2.867 15 T HA 0.484 4.834 4.350 0.001 0.000 0.282 15 T C -0.804 173.617 174.700 -0.464 0.000 1.000 15 T CA -0.386 61.626 62.100 -0.146 0.000 1.042 15 T CB 0.294 69.104 68.868 -0.097 0.000 0.973 15 T HN 0.205 nan 8.240 nan 0.000 0.465 16 F N 2.002 122.021 119.950 0.116 0.000 2.576 16 F HA 0.465 4.993 4.527 0.001 0.000 0.313 16 F C -2.269 173.566 175.800 0.058 0.000 1.078 16 F CA -2.537 55.504 58.000 0.068 0.000 0.921 16 F CB 1.693 40.716 39.000 0.039 0.000 1.232 16 F HN 0.331 nan 8.300 nan 0.000 0.459 17 P HA 0.031 nan 4.420 nan 0.000 0.269 17 P C 0.668 178.040 177.300 0.120 0.000 1.209 17 P CA -0.189 62.986 63.100 0.125 0.000 0.776 17 P CB 0.727 32.483 31.700 0.093 0.000 0.876 18 L N 3.214 124.483 121.223 0.077 0.000 2.042 18 L HA -0.214 4.126 4.340 0.001 0.000 0.210 18 L C 1.701 178.592 176.870 0.036 0.000 1.076 18 L CA 2.258 57.129 54.840 0.051 0.000 0.749 18 L CB -1.162 40.904 42.059 0.011 0.000 0.893 18 L HN 0.438 nan 8.230 nan 0.000 0.432 19 D N -1.256 119.162 120.400 0.030 0.000 2.178 19 D HA -0.163 4.477 4.640 0.001 0.000 0.202 19 D C 1.999 178.309 176.300 0.017 0.000 0.974 19 D CA 1.568 55.578 54.000 0.018 0.000 0.841 19 D CB -0.880 39.928 40.800 0.013 0.000 0.953 19 D HN 0.305 nan 8.370 nan 0.000 0.478 20 V N 0.779 120.713 119.914 0.034 0.000 2.343 20 V HA -0.186 3.935 4.120 0.001 0.000 0.247 20 V C 2.774 178.852 176.094 -0.026 0.000 1.051 20 V CA 1.190 63.498 62.300 0.012 0.000 1.036 20 V CB -0.494 31.362 31.823 0.055 0.000 0.654 20 V HN 0.204 nan 8.190 nan 0.000 0.451 21 L N -0.774 120.449 121.223 0.001 0.000 2.156 21 L HA -0.083 4.258 4.340 0.001 0.000 0.208 21 L C 2.312 179.174 176.870 -0.014 0.000 1.095 21 L CA 0.826 55.654 54.840 -0.021 0.000 0.770 21 L CB -0.438 41.646 42.059 0.042 0.000 0.914 21 L HN 0.185 nan 8.230 nan 0.000 0.439 22 V N -0.476 119.439 119.914 0.001 0.000 2.649 22 V HA -0.097 4.024 4.120 0.001 0.000 0.248 22 V C 1.715 177.805 176.094 -0.007 0.000 1.054 22 V CA 1.281 63.583 62.300 0.002 0.000 1.073 22 V CB -0.338 31.488 31.823 0.003 0.000 0.699 22 V HN 0.485 nan 8.190 nan 0.000 0.463 23 N N -0.621 118.071 118.700 -0.013 0.000 2.254 23 N HA 0.047 4.788 4.740 0.001 0.000 0.190 23 N C 0.337 175.830 175.510 -0.028 0.000 1.107 23 N CA 0.196 53.237 53.050 -0.016 0.000 0.869 23 N CB 0.710 39.191 38.487 -0.011 0.000 0.983 23 N HN 0.359 nan 8.380 nan 0.000 0.487 24 T N 1.104 115.631 114.554 -0.045 0.000 2.795 24 T HA 0.467 4.818 4.350 0.001 0.000 0.282 24 T C 0.296 174.957 174.700 -0.066 0.000 0.980 24 T CA -0.604 61.459 62.100 -0.062 0.000 1.012 24 T CB 2.053 70.865 68.868 -0.093 0.000 0.936 24 T HN 0.097 nan 8.240 nan 0.000 0.457 25 A N 2.381 125.167 122.820 -0.057 0.000 2.520 25 A HA 0.531 4.852 4.320 0.001 0.000 0.235 25 A C 1.759 179.298 177.584 -0.074 0.000 1.065 25 A CA 0.082 52.086 52.037 -0.055 0.000 0.764 25 A CB -0.297 18.676 19.000 -0.044 0.000 1.002 25 A HN 1.075 nan 8.150 nan 0.000 0.502 26 A N 1.170 123.946 122.820 -0.073 0.000 1.892 26 A HA -0.190 4.131 4.320 0.001 0.000 0.218 26 A C 1.858 179.389 177.584 -0.088 0.000 1.188 26 A CA 1.942 53.926 52.037 -0.088 0.000 0.631 26 A CB -0.500 18.453 19.000 -0.078 0.000 0.822 26 A HN 0.970 nan 8.150 nan 0.000 0.447 27 E N -0.401 119.758 120.200 -0.069 0.000 2.478 27 E HA -0.130 4.221 4.350 0.001 0.000 0.198 27 E C -0.140 176.420 176.600 -0.068 0.000 1.046 27 E CA 1.123 57.486 56.400 -0.063 0.000 0.870 27 E CB -0.296 29.377 29.700 -0.046 0.000 0.818 27 E HN 0.531 nan 8.360 nan 0.000 0.527 28 D N 0.691 121.044 120.400 -0.078 0.000 2.398 28 D HA 0.220 4.861 4.640 0.001 0.000 0.210 28 D C 0.514 176.744 176.300 -0.116 0.000 1.094 28 D CA -0.135 53.817 54.000 -0.080 0.000 0.839 28 D CB 0.463 41.224 40.800 -0.066 0.000 0.963 28 D HN 0.163 nan 8.370 nan 0.000 0.506 29 L N 1.276 122.408 121.223 -0.153 0.000 2.464 29 L HA 0.235 4.576 4.340 0.001 0.000 0.264 29 L C -1.726 174.992 176.870 -0.253 0.000 1.199 29 L CA -1.510 53.186 54.840 -0.240 0.000 0.818 29 L CB -0.006 41.880 42.059 -0.289 0.000 1.102 29 L HN -0.236 nan 8.230 nan 0.000 0.473 30 P HA 0.037 nan 4.420 nan 0.000 0.270 30 P C -0.727 176.451 177.300 -0.204 0.000 1.223 30 P CA -0.397 62.524 63.100 -0.298 0.000 0.785 30 P CB 0.370 31.749 31.700 -0.535 0.000 0.923 31 R N 1.353 121.811 120.500 -0.069 0.000 2.638 31 R HA 0.187 4.528 4.340 0.001 0.000 0.268 31 R C 1.159 177.463 176.300 0.007 0.000 1.006 31 R CA 1.305 57.393 56.100 -0.020 0.000 1.088 31 R CB -0.803 29.511 30.300 0.024 0.000 0.950 31 R HN 0.812 nan 8.270 nan 0.000 0.419 32 G N 2.187 110.994 108.800 0.012 0.000 2.184 32 G HA2 -0.268 3.693 3.960 0.001 0.000 0.264 32 G HA3 -0.268 3.693 3.960 0.001 0.000 0.264 32 G C -0.165 174.766 174.900 0.052 0.000 0.975 32 G CA 0.223 45.367 45.100 0.074 0.000 0.642 32 G HN 0.526 nan 8.290 nan 0.000 0.536 33 V N 1.733 121.537 119.914 -0.182 0.000 2.364 33 V HA 0.451 4.572 4.120 0.001 0.000 0.272 33 V C -0.007 175.909 176.094 -0.296 0.000 1.036 33 V CA -0.652 61.323 62.300 -0.541 0.000 0.880 33 V CB 1.686 33.010 31.823 -0.832 0.000 0.991 33 V HN 0.333 nan 8.190 nan 0.000 0.460 34 D N 8.269 128.609 120.400 -0.101 0.000 2.347 34 D HA 0.246 4.887 4.640 0.001 0.000 0.235 34 D C -1.297 175.000 176.300 -0.006 0.000 1.149 34 D CA -2.123 51.892 54.000 0.024 0.000 0.850 34 D CB 2.102 43.000 40.800 0.163 0.000 1.061 34 D HN 0.265 nan 8.370 nan 0.000 0.487 35 P HA -0.093 nan 4.420 nan 0.000 0.234 35 P C 0.807 178.076 177.300 -0.052 0.000 1.167 35 P CA 0.512 63.565 63.100 -0.077 0.000 0.763 35 P CB 0.140 31.776 31.700 -0.106 0.000 0.835 36 S N -1.159 114.528 115.700 -0.021 0.000 2.575 36 S HA 0.168 4.638 4.470 0.001 0.000 0.215 36 S C 1.244 175.888 174.600 0.072 0.000 0.966 36 S CA -0.367 57.814 58.200 -0.032 0.000 0.911 36 S CB -0.315 62.863 63.200 -0.036 0.000 0.780 36 S HN 0.090 nan 8.310 nan 0.000 0.514 37 R N 0.429 121.017 120.500 0.145 0.000 2.688 37 R HA 0.351 4.692 4.340 0.001 0.000 0.396 37 R C 0.602 177.094 176.300 0.321 0.000 1.081 37 R CA -0.241 55.985 56.100 0.210 0.000 1.093 37 R CB 0.286 30.698 30.300 0.186 0.000 1.338 37 R HN 0.218 nan 8.270 nan 0.000 0.613 38 K N 1.432 121.994 120.400 0.271 0.000 2.113 38 K HA -0.215 4.106 4.320 0.001 0.000 0.208 38 K C 1.824 178.640 176.600 0.360 0.000 1.047 38 K CA 1.681 58.160 56.287 0.319 0.000 0.928 38 K CB 0.183 32.786 32.500 0.172 0.000 0.716 38 K HN 0.319 nan 8.250 nan 0.000 0.446 39 E N 1.173 121.535 120.200 0.269 0.000 2.204 39 E HA -0.215 4.136 4.350 0.001 0.000 0.195 39 E C 1.028 177.790 176.600 0.271 0.000 0.990 39 E CA 1.230 57.796 56.400 0.276 0.000 0.821 39 E CB -0.342 29.370 29.700 0.021 0.000 0.750 39 E HN 0.245 nan 8.360 nan 0.000 0.477 40 N N 0.122 118.888 118.700 0.109 0.000 2.512 40 N HA -0.076 4.664 4.740 0.001 0.000 0.183 40 N C 0.664 176.021 175.510 -0.255 0.000 1.073 40 N CA 0.725 53.691 53.050 -0.139 0.000 0.911 40 N CB -0.257 38.046 38.487 -0.307 0.000 0.964 40 N HN 0.369 nan 8.380 nan 0.000 0.447 41 Y N 0.162 120.551 120.300 0.148 0.000 2.457 41 Y HA 0.313 4.863 4.550 0.001 0.000 0.263 41 Y C 0.787 176.791 175.900 0.174 0.000 1.164 41 Y CA -0.365 57.845 58.100 0.183 0.000 1.274 41 Y CB 0.188 38.816 38.460 0.280 0.000 1.097 41 Y HN -0.126 nan 8.280 nan 0.000 0.523 42 L N 0.761 122.156 121.223 0.286 0.000 2.452 42 L HA 0.156 4.496 4.340 0.001 0.000 0.267 42 L C 0.949 177.918 176.870 0.165 0.000 1.188 42 L CA -0.531 54.452 54.840 0.237 0.000 0.821 42 L CB 0.634 42.862 42.059 0.282 0.000 1.102 42 L HN 0.138 nan 8.230 nan 0.000 0.470 43 S N -0.033 115.739 115.700 0.121 0.000 2.589 43 S HA 0.037 4.508 4.470 0.001 0.000 0.265 43 S C 0.596 175.255 174.600 0.099 0.000 1.342 43 S CA -0.715 57.527 58.200 0.071 0.000 1.005 43 S CB 0.923 64.150 63.200 0.046 0.000 0.909 43 S HN 0.591 nan 8.310 nan 0.000 0.555 44 D N 0.751 121.185 120.400 0.056 0.000 2.149 44 D HA -0.125 4.516 4.640 0.001 0.000 0.198 44 D C 1.725 178.093 176.300 0.114 0.000 0.990 44 D CA 1.636 55.678 54.000 0.071 0.000 0.839 44 D CB -0.400 40.412 40.800 0.019 0.000 0.948 44 D HN 0.856 nan 8.370 nan 0.000 0.460 45 E N 0.252 120.495 120.200 0.073 0.000 2.077 45 E HA -0.176 4.175 4.350 0.001 0.000 0.193 45 E C 1.357 177.996 176.600 0.064 0.000 0.989 45 E CA 1.127 57.562 56.400 0.059 0.000 0.800 45 E CB 0.215 29.934 29.700 0.033 0.000 0.746 45 E HN 0.089 nan 8.360 nan 0.000 0.452 46 D N -0.439 120.004 120.400 0.073 0.000 2.144 46 D HA -0.133 4.507 4.640 0.001 0.000 0.200 46 D C 1.585 177.913 176.300 0.048 0.000 0.978 46 D CA 0.593 54.618 54.000 0.042 0.000 0.833 46 D CB -0.283 40.547 40.800 0.050 0.000 0.961 46 D HN 0.174 nan 8.370 nan 0.000 0.470 47 F N 1.793 121.756 119.950 0.022 0.000 2.102 47 F HA -0.164 4.364 4.527 0.001 0.000 0.298 47 F C 2.289 178.137 175.800 0.080 0.000 1.105 47 F CA 1.486 59.540 58.000 0.090 0.000 1.239 47 F CB 0.079 39.128 39.000 0.083 0.000 0.991 47 F HN -0.212 nan 8.300 nan 0.000 0.474 48 K N 0.307 120.881 120.400 0.290 0.000 2.032 48 K HA -0.202 4.119 4.320 0.001 0.000 0.209 48 K C 2.183 178.799 176.600 0.026 0.000 1.048 48 K CA 1.365 57.759 56.287 0.179 0.000 0.927 48 K CB -0.461 32.123 32.500 0.139 0.000 0.712 48 K HN 0.327 nan 8.250 nan 0.000 0.441 49 A N 0.507 123.315 122.820 -0.021 0.000 1.933 49 A HA -0.088 4.233 4.320 0.001 0.000 0.218 49 A C 2.195 179.671 177.584 -0.180 0.000 1.175 49 A CA 1.575 53.567 52.037 -0.076 0.000 0.628 49 A CB -0.421 18.542 19.000 -0.062 0.000 0.814 49 A HN 0.194 nan 8.150 nan 0.000 0.444 50 V N -1.986 117.728 119.914 -0.333 0.000 2.407 50 V HA -0.093 4.027 4.120 0.001 0.000 0.245 50 V C 1.927 177.548 176.094 -0.787 0.000 1.041 50 V CA 1.651 63.570 62.300 -0.636 0.000 1.040 50 V CB -0.707 30.533 31.823 -0.970 0.000 0.671 50 V HN 0.555 nan 8.190 nan 0.000 0.455 51 F N 0.133 119.869 119.950 -0.356 0.000 2.720 51 F HA 0.469 4.997 4.527 0.002 0.000 0.301 51 F C 1.875 177.601 175.800 -0.123 0.000 1.103 51 F CA 0.264 58.071 58.000 -0.322 0.000 1.291 51 F CB -0.539 38.032 39.000 -0.715 0.000 1.086 51 F HN 0.218 nan 8.300 nan 0.000 0.592 52 G N 2.233 111.066 108.800 0.055 0.000 2.341 52 G HA2 -0.289 3.672 3.960 0.001 0.000 0.292 52 G HA3 -0.289 3.672 3.960 0.001 0.000 0.292 52 G C 0.033 175.014 174.900 0.134 0.000 1.021 52 G CA 0.921 46.070 45.100 0.082 0.000 0.905 52 G HN 0.460 nan 8.290 nan 0.000 0.508 53 M N -2.687 117.039 119.600 0.210 0.000 2.833 53 M HA 0.665 5.146 4.480 0.001 0.000 0.270 53 M C 0.066 176.560 176.300 0.323 0.000 1.209 53 M CA -0.474 54.961 55.300 0.225 0.000 0.826 53 M CB 0.833 33.567 32.600 0.223 0.000 1.657 53 M HN 0.640 nan 8.290 nan 0.000 0.492 54 T N -1.192 113.493 114.554 0.218 0.000 2.860 54 T HA 0.411 4.762 4.350 0.001 0.000 0.299 54 T C 0.747 175.533 174.700 0.142 0.000 1.045 54 T CA -0.329 61.859 62.100 0.146 0.000 1.071 54 T CB 1.165 70.066 68.868 0.055 0.000 0.985 54 T HN 0.838 nan 8.240 nan 0.000 0.537 55 R N 0.684 121.079 120.500 -0.175 0.000 2.081 55 R HA -0.089 4.251 4.340 0.001 0.000 0.235 55 R C 2.988 179.257 176.300 -0.052 0.000 1.131 55 R CA 1.726 57.590 56.100 -0.393 0.000 0.960 55 R CB -0.600 29.328 30.300 -0.621 0.000 0.856 55 R HN 0.897 nan 8.270 nan 0.000 0.436 56 S N 0.730 116.404 115.700 -0.043 0.000 2.382 56 S HA -0.093 4.378 4.470 0.001 0.000 0.228 56 S C 2.252 176.871 174.600 0.031 0.000 1.027 56 S CA 0.925 59.120 58.200 -0.009 0.000 0.991 56 S CB -0.239 62.947 63.200 -0.023 0.000 0.823 56 S HN 0.370 nan 8.310 nan 0.000 0.469 57 A N 1.404 124.261 122.820 0.062 0.000 1.877 57 A HA 0.038 4.358 4.320 0.001 0.000 0.216 57 A C 1.979 179.608 177.584 0.074 0.000 1.186 57 A CA 1.505 53.580 52.037 0.064 0.000 0.620 57 A CB -1.145 17.910 19.000 0.091 0.000 0.822 57 A HN 0.553 nan 8.150 nan 0.000 0.443 58 F N 0.948 120.903 119.950 0.009 0.000 2.102 58 F HA -0.073 4.455 4.527 0.001 0.000 0.298 58 F C 2.497 178.253 175.800 -0.074 0.000 1.105 58 F CA 1.380 59.359 58.000 -0.035 0.000 1.239 58 F CB -0.340 38.688 39.000 0.047 0.000 0.991 58 F HN 0.234 nan 8.300 nan 0.000 0.474 59 A N -0.074 122.809 122.820 0.106 0.000 2.070 59 A HA -0.178 4.142 4.320 0.001 0.000 0.220 59 A C 1.799 179.324 177.584 -0.099 0.000 1.159 59 A CA 1.724 53.760 52.037 -0.002 0.000 0.656 59 A CB -0.734 18.288 19.000 0.038 0.000 0.800 59 A HN 0.522 nan 8.150 nan 0.000 0.453 60 N N -0.423 118.218 118.700 -0.098 0.000 2.353 60 N HA 0.158 4.898 4.740 0.001 0.000 0.185 60 N C 0.209 175.627 175.510 -0.154 0.000 1.098 60 N CA 0.101 53.091 53.050 -0.099 0.000 0.872 60 N CB -0.003 38.450 38.487 -0.057 0.000 0.970 60 N HN 0.434 nan 8.380 nan 0.000 0.467 61 L N 1.726 122.792 121.223 -0.261 0.000 2.452 61 L HA 0.210 4.550 4.340 0.001 0.000 0.267 61 L C -1.896 174.764 176.870 -0.351 0.000 1.188 61 L CA -1.460 53.175 54.840 -0.341 0.000 0.821 61 L CB 0.004 41.749 42.059 -0.523 0.000 1.102 61 L HN -0.202 nan 8.230 nan 0.000 0.470 62 P HA -0.050 nan 4.420 nan 0.000 0.269 62 P C 0.408 177.468 177.300 -0.400 0.000 1.215 62 P CA -0.340 62.590 63.100 -0.284 0.000 0.780 62 P CB 0.586 32.159 31.700 -0.212 0.000 0.898 63 L N 4.012 125.127 121.223 -0.181 0.000 2.042 63 L HA -0.137 4.204 4.340 0.001 0.000 0.210 63 L C 1.943 178.733 176.870 -0.132 0.000 1.076 63 L CA 1.671 56.433 54.840 -0.130 0.000 0.749 63 L CB -1.353 40.707 42.059 0.002 0.000 0.893 63 L HN 0.589 nan 8.230 nan 0.000 0.432 64 W N -0.323 120.931 121.300 -0.077 0.000 2.342 64 W HA -0.242 4.418 4.660 0.000 0.000 0.297 64 W C 2.019 178.477 176.519 -0.103 0.000 1.213 64 W CA 1.214 58.509 57.345 -0.084 0.000 1.251 64 W CB -1.000 28.421 29.460 -0.066 0.000 1.136 64 W HN 0.183 nan 8.180 nan 0.000 0.526 65 K N 1.038 120.690 120.400 -1.247 0.000 2.062 65 K HA -0.139 4.181 4.320 0.001 0.000 0.205 65 K C 2.356 178.604 176.600 -0.586 0.000 1.051 65 K CA 2.016 57.575 56.287 -1.213 0.000 0.941 65 K CB -0.740 30.859 32.500 -1.503 0.000 0.719 65 K HN 0.214 nan 8.250 nan 0.000 0.440 66 Q N 0.099 119.539 119.800 -0.600 0.000 2.061 66 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 66 Q C 2.253 178.194 176.000 -0.098 0.000 0.984 66 Q CA 1.905 57.379 55.803 -0.548 0.000 0.846 66 Q CB -0.140 28.239 28.738 -0.599 0.000 0.902 66 Q HN 0.473 nan 8.270 nan 0.000 0.421 67 Q N 0.180 119.912 119.800 -0.114 0.000 2.084 67 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 67 Q C 1.833 177.724 176.000 -0.182 0.000 0.978 67 Q CA 1.082 56.800 55.803 -0.143 0.000 0.844 67 Q CB -0.094 28.468 28.738 -0.293 0.000 0.898 67 Q HN 0.360 nan 8.270 nan 0.000 0.426 68 N N 0.759 119.393 118.700 -0.109 0.000 2.120 68 N HA -0.104 4.637 4.740 0.001 0.000 0.188 68 N C 1.816 177.347 175.510 0.035 0.000 1.024 68 N CA 0.935 53.966 53.050 -0.031 0.000 0.852 68 N CB -0.263 38.270 38.487 0.077 0.000 1.003 68 N HN 0.179 nan 8.380 nan 0.000 0.424 69 L N 0.773 122.043 121.223 0.079 0.000 2.046 69 L HA -0.133 4.207 4.340 0.001 0.000 0.208 69 L C 2.111 179.169 176.870 0.312 0.000 1.077 69 L CA 1.211 56.184 54.840 0.221 0.000 0.747 69 L CB -0.261 42.017 42.059 0.365 0.000 0.896 69 L HN 0.137 nan 8.230 nan 0.000 0.432 70 K N 0.118 120.726 120.400 0.346 0.000 2.097 70 K HA -0.158 4.163 4.320 0.001 0.000 0.205 70 K C 2.136 178.876 176.600 0.235 0.000 1.050 70 K CA 1.175 57.683 56.287 0.368 0.000 0.938 70 K CB -0.018 32.738 32.500 0.426 0.000 0.718 70 K HN 0.208 nan 8.250 nan 0.000 0.442 71 K N 0.761 121.240 120.400 0.132 0.000 2.063 71 K HA -0.132 4.189 4.320 0.001 0.000 0.208 71 K C 1.729 178.376 176.600 0.078 0.000 1.048 71 K CA 1.139 57.480 56.287 0.089 0.000 0.928 71 K CB 0.073 32.541 32.500 -0.054 0.000 0.713 71 K HN 0.074 nan 8.250 nan 0.000 0.442 72 E N 0.564 120.801 120.200 0.063 0.000 2.418 72 E HA -0.088 4.262 4.350 0.001 0.000 0.197 72 E C 0.977 177.587 176.600 0.016 0.000 1.026 72 E CA 0.818 57.241 56.400 0.038 0.000 0.862 72 E CB 0.259 29.980 29.700 0.034 0.000 0.799 72 E HN 0.149 nan 8.360 nan 0.000 0.518 73 K N -0.706 119.708 120.400 0.024 0.000 2.387 73 K HA 0.181 4.502 4.320 0.001 0.000 0.203 73 K C 0.852 177.456 176.600 0.005 0.000 1.030 73 K CA 0.349 56.616 56.287 -0.033 0.000 1.099 73 K CB 1.163 33.577 32.500 -0.145 0.000 0.863 73 K HN 0.148 nan 8.250 nan 0.000 0.529 74 G N 1.861 110.695 108.800 0.057 0.000 2.160 74 G HA2 -0.257 3.704 3.960 0.001 0.000 0.251 74 G HA3 -0.257 3.704 3.960 0.001 0.000 0.251 74 G C 0.528 175.484 174.900 0.092 0.000 1.008 74 G CA 0.321 45.463 45.100 0.070 0.000 0.724 74 G HN 0.340 nan 8.290 nan 0.000 0.514 75 L N -1.194 120.114 121.223 0.141 0.000 2.728 75 L HA 0.491 4.832 4.340 0.001 0.000 0.238 75 L C 1.124 178.136 176.870 0.236 0.000 1.143 75 L CA -0.495 54.446 54.840 0.169 0.000 0.937 75 L CB 0.043 42.219 42.059 0.195 0.000 1.225 75 L HN 0.281 nan 8.230 nan 0.000 0.507 76 F N 0.000 120.004 119.950 0.091 0.000 2.286 76 F HA 0.000 4.527 4.527 0.001 0.000 0.279 76 F CA 0.000 58.053 58.000 0.088 0.000 1.383 76 F CB 0.000 39.054 39.000 0.090 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574