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 3h1j_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TIREHcEQTE KCVKARERLE LcDARVSSRS HTEEQcTEEL DATA SEQUENCE FDFLHARDHc VAHKLFNKLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.600 176.600 0.001 0.000 0.000 9 E CA 0.000 56.400 56.400 0.000 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N 0.580 120.780 120.200 0.001 0.000 2.460 10 E HA 0.602 4.952 4.350 0.000 0.000 0.249 10 E C -0.554 176.047 176.600 0.002 0.000 0.962 10 E CA -0.600 55.801 56.400 0.001 0.000 0.787 10 E CB 1.687 31.388 29.700 0.002 0.000 1.341 10 E HN 0.460 nan 8.360 nan 0.000 0.407 11 E N 1.550 121.751 120.200 0.002 0.000 2.892 11 E HA 0.580 4.930 4.350 0.000 0.000 0.160 11 E C -0.997 175.605 176.600 0.003 0.000 0.783 11 E CA -1.010 55.391 56.400 0.002 0.000 0.983 11 E CB 1.009 30.709 29.700 0.001 0.000 1.958 11 E HN 0.359 nan 8.360 nan 0.000 0.371 12 E N 0.456 120.659 120.200 0.003 0.000 4.201 12 E HA 0.098 4.448 4.350 0.000 0.000 0.384 12 E C -1.780 174.823 176.600 0.005 0.000 1.071 12 E CA -0.267 56.136 56.400 0.005 0.000 0.820 12 E CB 0.400 30.104 29.700 0.006 0.000 1.222 12 E HN 0.341 nan 8.360 nan 0.000 0.546 13 L N 4.766 125.992 121.223 0.005 0.000 2.534 13 L HA 0.299 4.639 4.340 0.000 0.000 0.271 13 L C -1.290 175.585 176.870 0.008 0.000 1.178 13 L CA 0.669 55.512 54.840 0.005 0.000 0.907 13 L CB 0.854 42.916 42.059 0.004 0.000 1.164 13 L HN 0.337 nan 8.230 nan 0.000 0.482 14 V N 4.692 124.612 119.914 0.010 0.000 2.524 14 V HA 0.229 4.349 4.120 0.000 0.000 0.297 14 V C -0.627 175.477 176.094 0.016 0.000 1.035 14 V CA -0.942 61.366 62.300 0.014 0.000 0.867 14 V CB 1.585 33.418 31.823 0.016 0.000 1.004 14 V HN 0.672 nan 8.190 nan 0.000 0.426 15 D N 8.099 128.510 120.400 0.019 0.000 2.363 15 D HA 0.151 4.791 4.640 0.000 0.000 0.263 15 D C -0.871 175.447 176.300 0.030 0.000 1.258 15 D CA -1.728 52.284 54.000 0.021 0.000 0.907 15 D CB 1.656 42.470 40.800 0.023 0.000 1.107 15 D HN 0.276 nan 8.370 nan 0.000 0.495 16 P HA -0.222 nan 4.420 nan 0.000 0.221 16 P C 1.606 178.939 177.300 0.055 0.000 1.141 16 P CA 0.405 63.529 63.100 0.040 0.000 0.794 16 P CB 0.318 32.040 31.700 0.037 0.000 0.764 17 L N 0.947 122.202 121.223 0.053 0.000 2.017 17 L HA -0.142 4.198 4.340 0.000 0.000 0.208 17 L C 2.465 179.371 176.870 0.059 0.000 1.073 17 L CA 2.903 57.779 54.840 0.060 0.000 0.745 17 L CB -1.765 40.326 42.059 0.053 0.000 0.894 17 L HN 0.078 nan 8.230 nan 0.000 0.432 18 T N -5.281 109.305 114.554 0.053 0.000 2.770 18 T HA -0.153 4.197 4.350 0.000 0.000 0.263 18 T C 1.862 176.601 174.700 0.064 0.000 1.039 18 T CA 1.549 63.682 62.100 0.056 0.000 1.142 18 T CB -1.189 67.707 68.868 0.047 0.000 0.868 18 T HN 0.321 nan 8.240 nan 0.000 0.435 19 T N 2.238 116.828 114.554 0.060 0.000 2.653 19 T HA -0.036 4.314 4.350 0.000 0.000 0.268 19 T C 1.855 176.614 174.700 0.099 0.000 1.035 19 T CA 1.772 63.912 62.100 0.067 0.000 1.154 19 T CB -0.516 68.382 68.868 0.050 0.000 0.862 19 T HN 0.441 nan 8.240 nan 0.000 0.441 20 I N -0.045 120.588 120.570 0.104 0.000 2.584 20 I HA -0.026 4.144 4.170 0.000 0.000 0.255 20 I C 2.686 178.883 176.117 0.133 0.000 1.145 20 I CA 0.783 62.175 61.300 0.153 0.000 1.462 20 I CB -0.342 37.739 38.000 0.136 0.000 1.102 20 I HN 0.103 nan 8.210 nan 0.000 0.433 21 R N 0.974 121.528 120.500 0.089 0.000 2.120 21 R HA -0.160 4.180 4.340 0.000 0.000 0.234 21 R C 2.035 178.378 176.300 0.070 0.000 1.123 21 R CA 1.286 57.424 56.100 0.063 0.000 0.975 21 R CB -0.160 30.177 30.300 0.062 0.000 0.866 21 R HN 0.510 nan 8.270 nan 0.000 0.446 22 E N -0.564 119.690 120.200 0.089 0.000 2.016 22 E HA -0.223 4.127 4.350 0.000 0.000 0.190 22 E C 1.894 178.543 176.600 0.081 0.000 0.985 22 E CA 1.316 57.769 56.400 0.088 0.000 0.802 22 E CB -0.341 29.412 29.700 0.089 0.000 0.762 22 E HN 0.413 nan 8.360 nan 0.000 0.448 23 H N 0.888 119.985 119.070 0.045 0.000 2.357 23 H HA -0.185 4.371 4.556 0.000 0.000 0.296 23 H C 1.926 177.278 175.328 0.040 0.000 1.108 23 H CA 2.015 58.086 56.048 0.038 0.000 1.273 23 H CB -0.642 29.140 29.762 0.033 0.000 1.367 23 H HN 0.158 nan 8.280 nan 0.000 0.498 24 c N 0.668 119.051 118.600 -0.362 0.000 2.435 24 c HA -0.043 4.527 4.570 0.000 0.000 0.279 24 c C 2.473 176.460 174.090 -0.171 0.000 1.321 24 c CA 1.106 57.217 56.329 -0.363 0.000 1.752 24 c CB -0.745 41.676 42.510 -0.149 0.000 1.959 24 c HN 0.698 nan 8.230 nan 0.000 0.500 25 E N 0.027 120.204 120.200 -0.037 0.000 2.409 25 E HA -0.187 4.163 4.350 0.000 0.000 0.198 25 E C 1.823 178.450 176.600 0.046 0.000 1.024 25 E CA 0.546 56.999 56.400 0.090 0.000 0.861 25 E CB -0.064 29.750 29.700 0.190 0.000 0.788 25 E HN 0.490 nan 8.360 nan 0.000 0.521 26 Q N -0.017 119.765 119.800 -0.031 0.000 2.403 26 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 26 Q C -0.048 175.930 176.000 -0.037 0.000 0.932 26 Q CA 0.409 56.201 55.803 -0.017 0.000 0.945 26 Q CB 0.428 29.165 28.738 -0.002 0.000 1.045 26 Q HN -0.000 nan 8.270 nan 0.000 0.511 27 T N 0.514 115.024 114.554 -0.073 0.000 2.918 27 T HA -0.023 4.327 4.350 0.000 0.000 0.302 27 T C 1.140 175.827 174.700 -0.021 0.000 1.045 27 T CA -0.161 61.899 62.100 -0.067 0.000 1.114 27 T CB 1.075 69.879 68.868 -0.107 0.000 0.965 27 T HN 0.257 nan 8.240 nan 0.000 0.540 28 E N 3.180 123.366 120.200 -0.022 0.000 2.072 28 E HA -0.252 4.098 4.350 0.000 0.000 0.218 28 E C 1.846 178.447 176.600 0.002 0.000 1.051 28 E CA 2.118 58.512 56.400 -0.010 0.000 0.880 28 E CB -0.100 29.588 29.700 -0.019 0.000 0.783 28 E HN 0.632 nan 8.360 nan 0.000 0.473 29 K N -0.379 120.015 120.400 -0.011 0.000 2.020 29 K HA -0.206 4.114 4.320 0.000 0.000 0.212 29 K C 2.531 179.166 176.600 0.059 0.000 1.050 29 K CA 1.697 57.986 56.287 0.004 0.000 0.929 29 K CB -0.735 31.746 32.500 -0.031 0.000 0.714 29 K HN 0.300 nan 8.250 nan 0.000 0.443 30 C N 0.777 120.122 119.300 0.075 0.000 2.388 30 C HA -0.133 4.327 4.460 0.000 0.000 0.277 30 C C 2.808 177.945 174.990 0.246 0.000 1.210 30 C CA 0.654 59.810 59.018 0.230 0.000 1.743 30 C CB -0.876 26.997 27.740 0.221 0.000 2.047 30 C HN 0.289 nan 8.230 nan 0.000 0.458 31 V N 1.560 121.548 119.914 0.124 0.000 2.250 31 V HA -0.297 3.823 4.120 0.000 0.000 0.253 31 V C 2.550 178.668 176.094 0.041 0.000 1.065 31 V CA 2.128 64.465 62.300 0.061 0.000 1.039 31 V CB -0.629 31.212 31.823 0.030 0.000 0.647 31 V HN 0.504 nan 8.190 nan 0.000 0.446 32 K N 0.187 120.614 120.400 0.045 0.000 2.097 32 K HA -0.002 4.318 4.320 0.000 0.000 0.205 32 K C 2.268 178.895 176.600 0.045 0.000 1.050 32 K CA 1.572 57.877 56.287 0.030 0.000 0.938 32 K CB -0.945 31.569 32.500 0.023 0.000 0.718 32 K HN 0.513 nan 8.250 nan 0.000 0.442 33 A N 1.692 124.574 122.820 0.104 0.000 1.873 33 A HA -0.186 4.134 4.320 0.000 0.000 0.215 33 A C 2.287 179.919 177.584 0.081 0.000 1.186 33 A CA 1.857 53.988 52.037 0.157 0.000 0.616 33 A CB -0.417 18.765 19.000 0.303 0.000 0.823 33 A HN 0.235 nan 8.150 nan 0.000 0.442 34 R N 0.612 121.112 120.500 0.000 0.000 2.083 34 R HA -0.186 4.154 4.340 0.000 0.000 0.237 34 R C 2.022 178.197 176.300 -0.207 0.000 1.137 34 R CA 2.379 58.245 56.100 -0.390 0.000 0.951 34 R CB -0.756 29.296 30.300 -0.413 0.000 0.851 34 R HN 0.694 nan 8.270 nan 0.000 0.434 35 E N 0.101 120.243 120.200 -0.096 0.000 2.051 35 E HA -0.209 4.141 4.350 0.000 0.000 0.192 35 E C 1.936 178.504 176.600 -0.054 0.000 0.991 35 E CA 1.217 57.576 56.400 -0.067 0.000 0.799 35 E CB -0.072 29.607 29.700 -0.035 0.000 0.748 35 E HN 0.380 nan 8.360 nan 0.000 0.449 36 R N 0.040 120.521 120.500 -0.031 0.000 2.159 36 R HA -0.149 4.191 4.340 0.000 0.000 0.237 36 R C 2.455 178.736 176.300 -0.031 0.000 1.131 36 R CA 0.931 57.019 56.100 -0.019 0.000 0.982 36 R CB -0.283 30.019 30.300 0.004 0.000 0.868 36 R HN 0.256 nan 8.270 nan 0.000 0.453 37 L N 1.279 122.469 121.223 -0.055 0.000 2.049 37 L HA -0.070 4.270 4.340 0.000 0.000 0.203 37 L C 1.985 178.807 176.870 -0.080 0.000 1.074 37 L CA 1.766 56.565 54.840 -0.069 0.000 0.749 37 L CB -0.357 41.633 42.059 -0.115 0.000 0.907 37 L HN -0.034 nan 8.230 nan 0.000 0.439 38 E N 0.186 120.325 120.200 -0.102 0.000 2.086 38 E HA -0.281 4.069 4.350 0.000 0.000 0.200 38 E C 2.318 178.884 176.600 -0.057 0.000 1.012 38 E CA 1.897 58.247 56.400 -0.084 0.000 0.812 38 E CB -0.716 28.933 29.700 -0.086 0.000 0.743 38 E HN 0.524 nan 8.360 nan 0.000 0.453 39 L N 0.365 121.559 121.223 -0.049 0.000 2.012 39 L HA -0.241 4.099 4.340 0.000 0.000 0.210 39 L C 2.940 179.790 176.870 -0.033 0.000 1.073 39 L CA 1.444 56.263 54.840 -0.035 0.000 0.748 39 L CB -0.563 41.479 42.059 -0.029 0.000 0.891 39 L HN 0.278 nan 8.230 nan 0.000 0.431 40 c N 0.276 118.855 118.600 -0.036 0.000 2.442 40 c HA -0.236 4.334 4.570 0.000 0.000 0.279 40 c C 2.578 176.647 174.090 -0.035 0.000 1.237 40 c CA 1.446 57.754 56.329 -0.034 0.000 1.722 40 c CB -0.683 41.805 42.510 -0.038 0.000 2.056 40 c HN 0.680 nan 8.230 nan 0.000 0.469 41 D N 0.225 120.600 120.400 -0.040 0.000 2.154 41 D HA -0.186 4.454 4.640 0.000 0.000 0.190 41 D C 2.189 178.471 176.300 -0.030 0.000 1.003 41 D CA 2.635 56.613 54.000 -0.037 0.000 0.849 41 D CB -0.261 40.513 40.800 -0.044 0.000 0.942 41 D HN 0.601 nan 8.370 nan 0.000 0.446 42 A N 0.665 123.467 122.820 -0.030 0.000 1.859 42 A HA -0.318 4.002 4.320 0.000 0.000 0.218 42 A C 2.223 179.796 177.584 -0.019 0.000 1.209 42 A CA 3.089 55.111 52.037 -0.024 0.000 0.639 42 A CB -1.062 17.923 19.000 -0.025 0.000 0.835 42 A HN 0.537 nan 8.150 nan 0.000 0.450 43 R N -0.677 119.811 120.500 -0.019 0.000 2.120 43 R HA -0.034 4.306 4.340 0.000 0.000 0.234 43 R C 1.644 177.935 176.300 -0.014 0.000 1.123 43 R CA 1.688 57.778 56.100 -0.016 0.000 0.975 43 R CB -0.864 29.427 30.300 -0.016 0.000 0.866 43 R HN 0.294 nan 8.270 nan 0.000 0.446 44 V N 1.171 121.074 119.914 -0.019 0.000 2.323 44 V HA -0.155 3.965 4.120 0.000 0.000 0.244 44 V C 2.231 178.318 176.094 -0.012 0.000 1.041 44 V CA 1.952 64.242 62.300 -0.018 0.000 1.025 44 V CB -0.389 31.419 31.823 -0.026 0.000 0.656 44 V HN 0.371 nan 8.190 nan 0.000 0.451 45 S N 1.175 116.867 115.700 -0.014 0.000 2.419 45 S HA -0.190 4.280 4.470 0.000 0.000 0.235 45 S C 2.156 176.753 174.600 -0.005 0.000 1.019 45 S CA 1.696 59.890 58.200 -0.010 0.000 0.982 45 S CB -0.317 62.875 63.200 -0.013 0.000 0.789 45 S HN 0.825 nan 8.310 nan 0.000 0.490 46 S N 1.365 117.062 115.700 -0.005 0.000 2.371 46 S HA 0.133 4.603 4.470 0.000 0.000 0.219 46 S C 0.744 175.348 174.600 0.006 0.000 1.040 46 S CA -0.211 57.989 58.200 -0.001 0.000 0.958 46 S CB -0.316 62.882 63.200 -0.003 0.000 0.860 46 S HN 0.284 nan 8.310 nan 0.000 0.487 47 R N 2.577 123.081 120.500 0.007 0.000 2.538 47 R HA 0.150 4.490 4.340 0.000 0.000 0.282 47 R C 0.410 176.728 176.300 0.031 0.000 1.009 47 R CA 0.608 56.719 56.100 0.019 0.000 1.063 47 R CB 0.190 30.497 30.300 0.011 0.000 0.945 47 R HN 0.606 nan 8.270 nan 0.000 0.414 48 S N 1.489 117.221 115.700 0.052 0.000 2.562 48 S HA 0.090 4.560 4.470 0.000 0.000 0.246 48 S C -0.132 174.553 174.600 0.141 0.000 1.056 48 S CA -0.456 57.782 58.200 0.062 0.000 1.042 48 S CB 0.181 63.401 63.200 0.034 0.000 0.822 48 S HN 0.844 nan 8.310 nan 0.000 0.465 49 H N -0.079 118.986 119.070 -0.008 0.000 4.046 49 H HA 0.272 4.828 4.556 0.000 0.000 0.218 49 H C -0.937 174.386 175.328 -0.008 0.000 1.143 49 H CA 0.056 56.099 56.048 -0.007 0.000 1.298 49 H CB 0.129 29.887 29.762 -0.006 0.000 3.003 49 H HN 0.336 nan 8.280 nan 0.000 0.527 50 T N -0.171 114.336 114.554 -0.079 0.000 2.876 50 T HA 0.260 4.610 4.350 0.000 0.000 0.289 50 T C 0.554 175.194 174.700 -0.100 0.000 1.014 50 T CA -0.488 61.543 62.100 -0.115 0.000 0.986 50 T CB 1.296 70.132 68.868 -0.054 0.000 1.021 50 T HN 0.289 nan 8.240 nan 0.000 0.458 51 E N 1.890 122.025 120.200 -0.108 0.000 2.489 51 E HA 0.086 4.436 4.350 0.000 0.000 0.193 51 E C 0.637 177.203 176.600 -0.056 0.000 1.057 51 E CA 0.048 56.402 56.400 -0.077 0.000 0.866 51 E CB 0.253 29.907 29.700 -0.077 0.000 0.916 51 E HN 0.729 nan 8.360 nan 0.000 0.500 52 E N 1.048 121.216 120.200 -0.054 0.000 2.425 52 E HA 0.005 4.355 4.350 0.000 0.000 0.258 52 E C -0.414 176.158 176.600 -0.047 0.000 1.151 52 E CA 0.377 56.749 56.400 -0.047 0.000 0.958 52 E CB 0.538 30.212 29.700 -0.042 0.000 0.968 52 E HN -0.074 nan 8.360 nan 0.000 0.451 53 Q N 1.134 120.902 119.800 -0.053 0.000 2.391 53 Q HA 0.294 4.634 4.340 0.000 0.000 0.279 53 Q C -1.082 174.871 176.000 -0.080 0.000 1.028 53 Q CA -0.848 54.917 55.803 -0.064 0.000 0.836 53 Q CB 1.929 30.625 28.738 -0.070 0.000 1.414 53 Q HN 0.602 nan 8.270 nan 0.000 0.397 54 c N 1.514 120.062 118.600 -0.086 0.000 2.435 54 c HA 0.097 4.667 4.570 0.000 0.000 0.326 54 c C 1.835 175.831 174.090 -0.156 0.000 1.328 54 c CA -0.071 56.201 56.329 -0.094 0.000 1.741 54 c CB -1.501 40.970 42.510 -0.066 0.000 1.998 54 c HN 0.855 nan 8.230 nan 0.000 0.585 55 T N 1.265 115.676 114.554 -0.238 0.000 2.622 55 T HA -0.241 4.109 4.350 0.000 0.000 0.266 55 T C 1.827 176.193 174.700 -0.556 0.000 1.047 55 T CA 2.022 63.822 62.100 -0.501 0.000 1.159 55 T CB -0.173 68.382 68.868 -0.522 0.000 0.863 55 T HN 0.767 nan 8.240 nan 0.000 0.422 56 E N 0.824 120.846 120.200 -0.295 0.000 2.065 56 E HA -0.286 4.064 4.350 0.000 0.000 0.201 56 E C 2.044 178.636 176.600 -0.013 0.000 1.016 56 E CA 1.836 58.172 56.400 -0.106 0.000 0.818 56 E CB -0.070 29.607 29.700 -0.039 0.000 0.749 56 E HN 0.465 nan 8.360 nan 0.000 0.453 57 E N 0.441 120.626 120.200 -0.025 0.000 2.077 57 E HA -0.175 4.175 4.350 0.000 0.000 0.193 57 E C 1.924 178.591 176.600 0.112 0.000 0.989 57 E CA 0.979 57.401 56.400 0.038 0.000 0.800 57 E CB -0.357 29.345 29.700 0.004 0.000 0.746 57 E HN 0.279 nan 8.360 nan 0.000 0.452 58 L N -0.004 121.251 121.223 0.053 0.000 2.042 58 L HA -0.131 4.209 4.340 0.000 0.000 0.210 58 L C 1.751 178.832 176.870 0.351 0.000 1.076 58 L CA 1.727 56.666 54.840 0.164 0.000 0.749 58 L CB -0.509 41.572 42.059 0.036 0.000 0.893 58 L HN 0.027 nan 8.230 nan 0.000 0.432 59 F N 0.466 120.486 119.950 0.117 0.000 2.113 59 F HA -0.136 4.391 4.527 0.000 0.000 0.297 59 F C 2.453 178.323 175.800 0.118 0.000 1.103 59 F CA 1.183 59.245 58.000 0.104 0.000 1.248 59 F CB -1.313 37.732 39.000 0.076 0.000 0.999 59 F HN 0.217 nan 8.300 nan 0.000 0.475 60 D N -0.365 120.215 120.400 0.300 0.000 2.149 60 D HA -0.222 4.418 4.640 0.000 0.000 0.198 60 D C 2.167 178.589 176.300 0.202 0.000 0.990 60 D CA 1.033 55.141 54.000 0.180 0.000 0.839 60 D CB -0.762 40.109 40.800 0.119 0.000 0.948 60 D HN 0.220 nan 8.370 nan 0.000 0.460 61 F N 1.522 121.545 119.950 0.121 0.000 2.060 61 F HA -0.083 4.444 4.527 0.000 0.000 0.295 61 F C 2.221 178.090 175.800 0.114 0.000 1.120 61 F CA 0.989 59.045 58.000 0.093 0.000 1.205 61 F CB -0.683 38.359 39.000 0.070 0.000 0.986 61 F HN -0.155 nan 8.300 nan 0.000 0.470 62 L N -0.246 120.909 121.223 -0.113 0.000 2.013 62 L HA -0.320 4.020 4.340 0.000 0.000 0.212 62 L C 2.805 179.588 176.870 -0.145 0.000 1.073 62 L CA 1.910 56.637 54.840 -0.189 0.000 0.753 62 L CB -1.180 40.931 42.059 0.087 0.000 0.890 62 L HN 0.328 nan 8.230 nan 0.000 0.432 63 H N 0.255 119.270 119.070 -0.091 0.000 2.319 63 H HA -0.211 4.345 4.556 0.000 0.000 0.297 63 H C 2.087 177.377 175.328 -0.064 0.000 1.097 63 H CA 2.040 58.051 56.048 -0.062 0.000 1.285 63 H CB 0.187 29.939 29.762 -0.017 0.000 1.368 63 H HN 0.361 nan 8.280 nan 0.000 0.495 64 A N 1.245 124.128 122.820 0.105 0.000 1.898 64 A HA -0.124 4.196 4.320 0.000 0.000 0.216 64 A C 2.680 180.189 177.584 -0.124 0.000 1.181 64 A CA 1.304 53.344 52.037 0.005 0.000 0.620 64 A CB -0.558 18.427 19.000 -0.024 0.000 0.819 64 A HN 0.419 nan 8.150 nan 0.000 0.442 65 R N -0.176 120.135 120.500 -0.314 0.000 2.082 65 R HA -0.152 4.188 4.340 0.000 0.000 0.228 65 R C 1.623 177.825 176.300 -0.163 0.000 1.140 65 R CA 1.883 57.782 56.100 -0.335 0.000 0.920 65 R CB -0.497 29.419 30.300 -0.639 0.000 0.828 65 R HN 0.465 nan 8.270 nan 0.000 0.430 66 D N -0.291 120.010 120.400 -0.166 0.000 2.158 66 D HA -0.225 4.415 4.640 0.000 0.000 0.197 66 D C 1.851 178.117 176.300 -0.058 0.000 0.995 66 D CA 1.119 55.055 54.000 -0.106 0.000 0.846 66 D CB -0.501 40.220 40.800 -0.131 0.000 0.941 66 D HN 0.421 nan 8.370 nan 0.000 0.456 67 H N 1.105 120.071 119.070 -0.174 0.000 2.319 67 H HA -0.152 4.404 4.556 0.000 0.000 0.299 67 H C 2.343 177.644 175.328 -0.045 0.000 1.092 67 H CA 1.624 57.593 56.048 -0.131 0.000 1.302 67 H CB -0.767 28.928 29.762 -0.113 0.000 1.373 67 H HN 0.212 nan 8.280 nan 0.000 0.497 68 c N 0.371 119.105 118.600 0.224 0.000 2.436 68 c HA -0.103 4.467 4.570 0.000 0.000 0.277 68 c C 3.017 177.182 174.090 0.125 0.000 1.241 68 c CA 1.185 57.604 56.329 0.150 0.000 1.721 68 c CB -1.237 41.272 42.510 -0.002 0.000 2.043 68 c HN 0.425 nan 8.230 nan 0.000 0.472 69 V N 2.096 122.040 119.914 0.051 0.000 2.231 69 V HA -0.261 3.859 4.120 0.000 0.000 0.250 69 V C 2.884 178.995 176.094 0.028 0.000 1.058 69 V CA 2.610 64.936 62.300 0.043 0.000 1.022 69 V CB -1.609 30.216 31.823 0.004 0.000 0.640 69 V HN 0.733 nan 8.190 nan 0.000 0.445 70 A N -2.005 120.790 122.820 -0.042 0.000 2.259 70 A HA -0.209 4.111 4.320 0.000 0.000 0.212 70 A C 1.915 179.396 177.584 -0.171 0.000 1.178 70 A CA 1.239 53.175 52.037 -0.168 0.000 0.734 70 A CB -0.820 18.029 19.000 -0.251 0.000 0.774 70 A HN 0.725 nan 8.150 nan 0.000 0.481 71 H N -0.420 118.602 119.070 -0.081 0.000 2.549 71 H HA 0.138 4.694 4.556 0.000 0.000 0.279 71 H C 0.853 176.177 175.328 -0.006 0.000 1.018 71 H CA 1.170 57.190 56.048 -0.047 0.000 1.175 71 H CB 0.281 30.063 29.762 0.032 0.000 1.485 71 H HN 0.766 nan 8.280 nan 0.000 0.543 72 K N -1.177 119.276 120.400 0.088 0.000 2.353 72 K HA -0.058 4.262 4.320 0.000 0.000 0.168 72 K C 1.452 178.118 176.600 0.109 0.000 1.921 72 K CA 0.016 56.364 56.287 0.101 0.000 1.081 72 K CB -0.715 31.864 32.500 0.132 0.000 1.821 72 K HN -0.012 nan 8.250 nan 0.000 0.527 73 L N 1.936 123.227 121.223 0.112 0.000 2.051 73 L HA -0.030 4.310 4.340 0.000 0.000 0.214 73 L C 1.843 178.879 176.870 0.277 0.000 1.076 73 L CA 1.910 56.850 54.840 0.167 0.000 0.758 73 L CB -0.776 41.383 42.059 0.168 0.000 0.890 73 L HN 0.304 nan 8.230 nan 0.000 0.433 74 F N -0.336 119.606 119.950 -0.014 0.000 2.269 74 F HA -0.218 4.309 4.527 0.000 0.000 0.301 74 F C 2.319 178.110 175.800 -0.015 0.000 1.082 74 F CA 0.613 58.600 58.000 -0.021 0.000 1.360 74 F CB -0.314 38.664 39.000 -0.037 0.000 1.041 74 F HN 0.322 nan 8.300 nan 0.000 0.512 75 N N 0.803 119.605 118.700 0.170 0.000 2.149 75 N HA -0.180 4.560 4.740 0.000 0.000 0.188 75 N C 1.472 177.013 175.510 0.051 0.000 1.019 75 N CA 1.292 54.394 53.050 0.086 0.000 0.857 75 N CB -0.302 38.225 38.487 0.067 0.000 0.997 75 N HN 0.386 nan 8.380 nan 0.000 0.426 76 K N 0.332 120.766 120.400 0.057 0.000 2.366 76 K HA 0.120 4.440 4.320 0.000 0.000 0.198 76 K C 0.767 177.368 176.600 0.001 0.000 1.044 76 K CA 0.186 56.490 56.287 0.029 0.000 0.973 76 K CB 0.284 32.807 32.500 0.037 0.000 0.767 76 K HN 0.111 nan 8.250 nan 0.000 0.475 77 L N 1.073 122.284 121.223 -0.019 0.000 2.439 77 L HA 0.222 4.562 4.340 0.000 0.000 0.259 77 L C 0.474 177.278 176.870 -0.110 0.000 1.129 77 L CA -0.494 54.290 54.840 -0.093 0.000 0.803 77 L CB 0.729 42.664 42.059 -0.207 0.000 1.161 77 L HN -0.027 nan 8.230 nan 0.000 0.462 78 K N 0.000 120.329 120.400 -0.118 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 78 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543