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 2ve9_1_A DATA FIRST_RESID 746 DATA SEQUENCE DDPLYDEAVR FVTESRRASI SAVQRKLKIG YNRAARMIEA MEMAGVVTPM DATA SEQUENCE NTNGSREVIA PAP 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 746 D HA 0.000 nan 4.640 nan 0.000 0.175 746 D C 0.000 176.281 176.300 -0.032 0.000 2.045 746 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 746 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 747 D N 2.664 123.055 120.400 -0.015 0.000 2.425 747 D HA 0.061 4.701 4.640 0.000 0.000 0.247 747 D C -1.369 174.975 176.300 0.074 0.000 1.147 747 D CA -1.167 52.856 54.000 0.039 0.000 0.879 747 D CB 2.195 43.039 40.800 0.074 0.000 1.179 747 D HN -0.113 nan 8.370 nan 0.000 0.456 748 P HA -0.088 nan 4.420 nan 0.000 0.219 748 P C 1.286 178.622 177.300 0.060 0.000 1.146 748 P CA 0.880 64.008 63.100 0.047 0.000 0.808 748 P CB 0.216 31.931 31.700 0.026 0.000 0.779 749 L N -3.280 117.982 121.223 0.064 0.000 2.591 749 L HA 0.032 4.372 4.340 0.000 0.000 0.228 749 L C 2.248 179.162 176.870 0.072 0.000 1.133 749 L CA 0.077 54.947 54.840 0.050 0.000 0.880 749 L CB -0.620 41.453 42.059 0.024 0.000 1.033 749 L HN -0.060 nan 8.230 nan 0.000 0.450 750 Y N 1.496 121.797 120.300 0.002 0.000 2.097 750 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 750 Y C 2.240 178.150 175.900 0.017 0.000 1.152 750 Y CA 1.928 60.032 58.100 0.007 0.000 1.136 750 Y CB 0.148 38.609 38.460 0.002 0.000 0.975 750 Y HN 0.220 nan 8.280 nan 0.000 0.498 751 D N -0.017 120.398 120.400 0.024 0.000 2.149 751 D HA -0.203 4.437 4.640 0.000 0.000 0.198 751 D C 2.006 178.256 176.300 -0.083 0.000 0.990 751 D CA 1.696 55.666 54.000 -0.050 0.000 0.839 751 D CB -0.290 40.534 40.800 0.039 0.000 0.948 751 D HN 0.517 nan 8.370 nan 0.000 0.460 752 E N 0.713 120.888 120.200 -0.042 0.000 2.107 752 E HA -0.050 4.300 4.350 0.000 0.000 0.191 752 E C 1.875 178.468 176.600 -0.012 0.000 0.982 752 E CA 1.303 57.692 56.400 -0.018 0.000 0.809 752 E CB -0.225 29.470 29.700 -0.008 0.000 0.756 752 E HN 0.135 nan 8.360 nan 0.000 0.459 753 A N 0.207 122.989 122.820 -0.063 0.000 1.902 753 A HA -0.119 4.201 4.320 0.000 0.000 0.217 753 A C 2.454 179.998 177.584 -0.065 0.000 1.181 753 A CA 1.627 53.642 52.037 -0.036 0.000 0.623 753 A CB -0.748 18.205 19.000 -0.079 0.000 0.818 753 A HN 0.207 nan 8.150 nan 0.000 0.443 754 V N -0.151 119.608 119.914 -0.259 0.000 2.427 754 V HA -0.212 3.908 4.120 0.000 0.000 0.248 754 V C 2.629 178.659 176.094 -0.107 0.000 1.051 754 V CA 2.252 64.409 62.300 -0.239 0.000 1.048 754 V CB -0.840 30.765 31.823 -0.363 0.000 0.666 754 V HN 0.581 nan 8.190 nan 0.000 0.456 755 R N 0.205 120.668 120.500 -0.061 0.000 2.073 755 R HA -0.154 4.186 4.340 0.000 0.000 0.234 755 R C 2.090 178.397 176.300 0.011 0.000 1.134 755 R CA 1.884 57.974 56.100 -0.017 0.000 0.952 755 R CB -0.947 29.357 30.300 0.007 0.000 0.850 755 R HN 0.458 nan 8.270 nan 0.000 0.433 756 F N 0.044 119.954 119.950 -0.067 0.000 2.095 756 F HA -0.180 4.347 4.527 0.000 0.000 0.298 756 F C 1.905 177.677 175.800 -0.047 0.000 1.104 756 F CA 1.658 59.628 58.000 -0.050 0.000 1.232 756 F CB -0.685 38.287 39.000 -0.046 0.000 0.987 756 F HN -0.123 nan 8.300 nan 0.000 0.475 757 V N 0.532 120.319 119.914 -0.212 0.000 2.287 757 V HA -0.344 3.776 4.120 0.000 0.000 0.248 757 V C 2.627 178.564 176.094 -0.262 0.000 1.053 757 V CA 2.626 64.758 62.300 -0.280 0.000 1.027 757 V CB -1.238 30.535 31.823 -0.084 0.000 0.646 757 V HN 0.672 nan 8.190 nan 0.000 0.447 758 T N -2.963 111.488 114.554 -0.171 0.000 2.985 758 T HA -0.075 4.275 4.350 0.000 0.000 0.266 758 T C 1.628 176.248 174.700 -0.133 0.000 1.076 758 T CA 1.211 63.234 62.100 -0.127 0.000 1.135 758 T CB -0.156 68.663 68.868 -0.082 0.000 0.890 758 T HN 0.552 nan 8.240 nan 0.000 0.480 759 E N 1.570 121.678 120.200 -0.154 0.000 2.051 759 E HA -0.060 4.291 4.350 0.000 0.000 0.189 759 E C 2.581 179.071 176.600 -0.184 0.000 0.979 759 E CA 1.310 57.631 56.400 -0.132 0.000 0.803 759 E CB -0.052 29.597 29.700 -0.085 0.000 0.761 759 E HN 0.729 nan 8.360 nan 0.000 0.451 760 S N 0.062 115.557 115.700 -0.342 0.000 2.461 760 S HA -0.060 4.410 4.470 0.000 0.000 0.228 760 S C 0.899 175.340 174.600 -0.264 0.000 1.005 760 S CA 0.179 58.157 58.200 -0.371 0.000 0.942 760 S CB 0.125 62.854 63.200 -0.785 0.000 0.776 760 S HN 0.098 nan 8.310 nan 0.000 0.514 761 R N 0.059 120.412 120.500 -0.245 0.000 3.951 761 R HA -0.105 4.235 4.340 0.000 0.000 0.352 761 R C -0.820 175.389 176.300 -0.152 0.000 1.178 761 R CA 0.855 56.859 56.100 -0.160 0.000 0.949 761 R CB -2.712 27.526 30.300 -0.103 0.000 1.452 761 R HN 0.619 nan 8.270 nan 0.000 0.540 762 R N 0.204 120.567 120.500 -0.230 0.000 2.255 762 R HA 0.562 4.902 4.340 0.000 0.000 0.326 762 R C 0.734 176.975 176.300 -0.099 0.000 0.986 762 R CA 0.439 56.455 56.100 -0.141 0.000 0.847 762 R CB 1.437 31.664 30.300 -0.121 0.000 1.111 762 R HN 0.209 nan 8.270 nan 0.000 0.452 763 A N 1.827 124.628 122.820 -0.032 0.000 2.545 763 A HA 0.101 4.421 4.320 0.000 0.000 0.277 763 A C 0.333 177.940 177.584 0.038 0.000 1.301 763 A CA -0.326 51.709 52.037 -0.002 0.000 0.935 763 A CB 0.231 19.225 19.000 -0.009 0.000 1.093 763 A HN 0.637 nan 8.150 nan 0.000 0.519 764 S N -0.662 115.076 115.700 0.063 0.000 2.562 764 S HA 0.521 4.991 4.470 0.000 0.000 0.275 764 S C 1.029 175.691 174.600 0.102 0.000 1.281 764 S CA -0.561 57.687 58.200 0.080 0.000 1.045 764 S CB 0.621 63.867 63.200 0.077 0.000 0.962 764 S HN 0.248 nan 8.310 nan 0.000 0.503 765 I N 2.238 122.864 120.570 0.093 0.000 2.163 765 I HA -0.184 3.986 4.170 0.000 0.000 0.243 765 I C 2.937 179.116 176.117 0.102 0.000 1.085 765 I CA 1.602 62.956 61.300 0.089 0.000 1.347 765 I CB -0.668 37.397 38.000 0.107 0.000 1.044 765 I HN 0.863 nan 8.210 nan 0.000 0.408 766 S N 0.635 116.403 115.700 0.113 0.000 2.365 766 S HA -0.263 4.207 4.470 0.000 0.000 0.225 766 S C 2.244 176.892 174.600 0.080 0.000 1.039 766 S CA 1.676 59.933 58.200 0.095 0.000 1.033 766 S CB -0.328 62.920 63.200 0.080 0.000 0.887 766 S HN 0.481 nan 8.310 nan 0.000 0.447 767 A N 0.671 123.562 122.820 0.117 0.000 1.908 767 A HA -0.027 4.293 4.320 0.000 0.000 0.218 767 A C 2.371 180.011 177.584 0.093 0.000 1.181 767 A CA 1.882 54.021 52.037 0.171 0.000 0.627 767 A CB -1.072 18.107 19.000 0.298 0.000 0.818 767 A HN 0.480 nan 8.150 nan 0.000 0.445 768 V N -0.090 119.892 119.914 0.114 0.000 2.343 768 V HA -0.328 3.793 4.120 0.000 0.000 0.247 768 V C 2.637 178.663 176.094 -0.113 0.000 1.051 768 V CA 2.249 64.526 62.300 -0.038 0.000 1.036 768 V CB -0.946 30.912 31.823 0.058 0.000 0.654 768 V HN 0.641 nan 8.190 nan 0.000 0.451 769 Q N -0.434 119.347 119.800 -0.032 0.000 2.096 769 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 769 Q C 2.492 178.456 176.000 -0.061 0.000 0.982 769 Q CA 2.033 57.820 55.803 -0.027 0.000 0.850 769 Q CB -0.276 28.478 28.738 0.027 0.000 0.901 769 Q HN 0.551 nan 8.270 nan 0.000 0.422 770 R N 0.811 121.270 120.500 -0.068 0.000 2.066 770 R HA -0.173 4.168 4.340 0.000 0.000 0.232 770 R C 2.165 178.372 176.300 -0.155 0.000 1.131 770 R CA 1.577 57.629 56.100 -0.079 0.000 0.955 770 R CB 0.026 30.302 30.300 -0.041 0.000 0.851 770 R HN -0.087 nan 8.270 nan 0.000 0.432 771 K N 0.577 120.794 120.400 -0.306 0.000 2.057 771 K HA -0.046 4.274 4.320 0.000 0.000 0.206 771 K C 1.647 178.068 176.600 -0.298 0.000 1.050 771 K CA 1.514 57.529 56.287 -0.453 0.000 0.935 771 K CB -0.034 31.777 32.500 -1.149 0.000 0.715 771 K HN 0.278 nan 8.250 nan 0.000 0.439 772 L N 0.069 121.143 121.223 -0.248 0.000 2.640 772 L HA 0.231 4.571 4.340 0.000 0.000 0.230 772 L C -0.165 176.651 176.870 -0.091 0.000 1.123 772 L CA -0.163 54.585 54.840 -0.152 0.000 0.900 772 L CB -0.010 41.970 42.059 -0.132 0.000 1.146 772 L HN 0.123 nan 8.230 nan 0.000 0.484 773 K N 1.936 122.286 120.400 -0.084 0.000 3.244 773 K HA -0.174 4.146 4.320 0.000 0.000 0.270 773 K C -0.432 176.149 176.600 -0.032 0.000 1.016 773 K CA 0.542 56.799 56.287 -0.049 0.000 0.754 773 K CB -1.615 30.860 32.500 -0.042 0.000 1.326 773 K HN 0.505 nan 8.250 nan 0.000 0.465 774 I N -3.768 116.784 120.570 -0.029 0.000 3.002 774 I HA 0.715 4.885 4.170 0.000 0.000 0.310 774 I C 0.735 176.855 176.117 0.005 0.000 1.087 774 I CA -1.129 60.163 61.300 -0.014 0.000 1.017 774 I CB 1.954 39.942 38.000 -0.020 0.000 1.226 774 I HN 0.004 nan 8.210 nan 0.000 0.443 775 G N 0.705 109.515 108.800 0.017 0.000 2.588 775 G HA2 0.168 4.128 3.960 0.000 0.000 0.281 775 G HA3 0.168 4.128 3.960 0.000 0.000 0.281 775 G C -0.102 174.838 174.900 0.067 0.000 1.236 775 G CA -0.293 44.839 45.100 0.052 0.000 0.969 775 G HN 0.848 nan 8.290 nan 0.000 0.504 776 Y N -0.060 120.243 120.300 0.005 0.000 2.145 776 Y HA -0.189 4.360 4.550 -0.000 0.000 0.286 776 Y C 2.575 178.484 175.900 0.014 0.000 1.145 776 Y CA 2.502 60.607 58.100 0.009 0.000 1.148 776 Y CB -0.354 38.111 38.460 0.009 0.000 0.981 776 Y HN 0.621 nan 8.280 nan 0.000 0.507 777 N N -0.195 118.415 118.700 -0.150 0.000 2.120 777 N HA -0.228 4.512 4.740 0.000 0.000 0.188 777 N C 2.092 177.485 175.510 -0.196 0.000 1.024 777 N CA 1.066 53.983 53.050 -0.220 0.000 0.852 777 N CB -0.237 38.238 38.487 -0.019 0.000 1.003 777 N HN 0.333 nan 8.380 nan 0.000 0.424 778 R N 0.902 121.340 120.500 -0.104 0.000 2.066 778 R HA -0.049 4.291 4.340 0.000 0.000 0.232 778 R C 2.147 178.403 176.300 -0.073 0.000 1.131 778 R CA 1.353 57.414 56.100 -0.065 0.000 0.955 778 R CB -0.133 30.151 30.300 -0.027 0.000 0.851 778 R HN 0.145 nan 8.270 nan 0.000 0.432 779 A N 0.592 123.355 122.820 -0.095 0.000 1.930 779 A HA -0.022 4.298 4.320 0.000 0.000 0.217 779 A C 2.322 179.840 177.584 -0.109 0.000 1.175 779 A CA 1.417 53.412 52.037 -0.070 0.000 0.627 779 A CB -0.673 18.301 19.000 -0.043 0.000 0.815 779 A HN 0.518 nan 8.150 nan 0.000 0.443 780 A N -0.172 122.486 122.820 -0.269 0.000 1.908 780 A HA -0.173 4.147 4.320 0.000 0.000 0.218 780 A C 2.183 179.682 177.584 -0.142 0.000 1.181 780 A CA 1.966 53.827 52.037 -0.293 0.000 0.627 780 A CB -0.408 18.201 19.000 -0.653 0.000 0.818 780 A HN 0.424 nan 8.150 nan 0.000 0.445 781 R N -0.848 119.577 120.500 -0.126 0.000 2.081 781 R HA 0.013 4.354 4.340 0.000 0.000 0.235 781 R C 2.247 178.551 176.300 0.006 0.000 1.131 781 R CA 1.859 57.924 56.100 -0.057 0.000 0.960 781 R CB -0.500 29.767 30.300 -0.055 0.000 0.856 781 R HN 0.621 nan 8.270 nan 0.000 0.436 782 M N -0.448 119.182 119.600 0.050 0.000 2.175 782 M HA -0.116 4.364 4.480 0.000 0.000 0.264 782 M C 1.664 178.078 176.300 0.190 0.000 1.063 782 M CA 1.170 56.585 55.300 0.191 0.000 1.119 782 M CB -0.159 32.572 32.600 0.218 0.000 1.377 782 M HN 0.070 nan 8.290 nan 0.000 0.415 783 I N 0.098 120.717 120.570 0.082 0.000 2.226 783 I HA -0.234 3.936 4.170 0.000 0.000 0.245 783 I C 2.346 178.502 176.117 0.065 0.000 1.100 783 I CA 1.506 62.845 61.300 0.065 0.000 1.374 783 I CB -1.282 36.738 38.000 0.033 0.000 1.057 783 I HN 0.299 nan 8.210 nan 0.000 0.413 784 E N 1.661 121.884 120.200 0.038 0.000 2.110 784 E HA -0.168 4.182 4.350 0.000 0.000 0.193 784 E C 2.145 178.770 176.600 0.040 0.000 0.988 784 E CA 1.721 58.137 56.400 0.027 0.000 0.804 784 E CB -0.138 29.562 29.700 0.000 0.000 0.745 784 E HN 0.388 nan 8.360 nan 0.000 0.458 785 A N 0.268 123.125 122.820 0.063 0.000 1.898 785 A HA -0.123 4.197 4.320 0.000 0.000 0.216 785 A C 2.317 179.989 177.584 0.146 0.000 1.181 785 A CA 1.692 53.758 52.037 0.050 0.000 0.620 785 A CB -0.521 18.442 19.000 -0.061 0.000 0.819 785 A HN 0.352 nan 8.150 nan 0.000 0.442 786 M N -0.977 118.761 119.600 0.229 0.000 2.117 786 M HA -0.185 4.295 4.480 0.000 0.000 0.262 786 M C 2.225 178.579 176.300 0.091 0.000 1.065 786 M CA 1.998 57.403 55.300 0.175 0.000 1.114 786 M CB -0.401 32.260 32.600 0.102 0.000 1.361 786 M HN 0.652 nan 8.290 nan 0.000 0.408 787 E N 0.470 120.710 120.200 0.066 0.000 2.051 787 E HA -0.249 4.101 4.350 0.000 0.000 0.192 787 E C 1.928 178.549 176.600 0.035 0.000 0.991 787 E CA 1.367 57.791 56.400 0.041 0.000 0.799 787 E CB -0.016 29.703 29.700 0.032 0.000 0.748 787 E HN 0.279 nan 8.360 nan 0.000 0.449 788 M N 0.027 119.647 119.600 0.035 0.000 2.358 788 M HA -0.047 4.433 4.480 0.000 0.000 0.264 788 M C 1.481 177.795 176.300 0.024 0.000 1.064 788 M CA 1.351 56.663 55.300 0.020 0.000 1.093 788 M CB 0.222 32.825 32.600 0.005 0.000 1.401 788 M HN 0.192 nan 8.290 nan 0.000 0.440 789 A N -1.661 121.185 122.820 0.044 0.000 2.430 789 A HA 0.567 4.888 4.320 0.000 0.000 0.243 789 A C 1.410 179.021 177.584 0.044 0.000 1.254 789 A CA 0.282 52.349 52.037 0.049 0.000 0.914 789 A CB -0.813 18.238 19.000 0.084 0.000 0.998 789 A HN 0.673 nan 8.150 nan 0.000 0.515 790 G N -1.055 107.767 108.800 0.036 0.000 2.179 790 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 790 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 790 G C 0.778 175.692 174.900 0.022 0.000 1.010 790 G CA 0.531 45.646 45.100 0.024 0.000 0.736 790 G HN 0.713 nan 8.290 nan 0.000 0.513 791 V N -1.366 118.566 119.914 0.030 0.000 2.878 791 V HA 0.255 4.375 4.120 0.000 0.000 0.250 791 V C 1.348 177.444 176.094 0.003 0.000 1.075 791 V CA 1.467 63.776 62.300 0.016 0.000 1.096 791 V CB 0.704 32.540 31.823 0.022 0.000 0.724 791 V HN 0.333 nan 8.190 nan 0.000 0.467 792 V N -0.210 119.711 119.914 0.012 0.000 2.925 792 V HA 0.421 4.541 4.120 0.000 0.000 0.311 792 V C 0.103 176.204 176.094 0.011 0.000 1.104 792 V CA -0.561 61.743 62.300 0.007 0.000 0.954 792 V CB 2.521 34.352 31.823 0.013 0.000 1.022 792 V HN 0.434 nan 8.190 nan 0.000 0.427 793 T N 2.651 117.209 114.554 0.007 0.000 2.860 793 T HA 0.415 4.765 4.350 0.000 0.000 0.299 793 T C -2.554 172.154 174.700 0.014 0.000 1.045 793 T CA -1.296 60.810 62.100 0.009 0.000 1.071 793 T CB 0.888 69.760 68.868 0.006 0.000 0.985 793 T HN 0.428 nan 8.240 nan 0.000 0.537 794 P HA 0.096 nan 4.420 nan 0.000 0.269 794 P C 0.262 177.572 177.300 0.017 0.000 1.217 794 P CA -0.295 62.815 63.100 0.017 0.000 0.783 794 P CB 0.222 31.931 31.700 0.015 0.000 0.898 795 M N 0.900 120.514 119.600 0.022 0.000 2.243 795 M HA 0.252 4.732 4.480 0.000 0.000 0.341 795 M C 0.574 176.884 176.300 0.018 0.000 1.130 795 M CA -0.178 55.135 55.300 0.022 0.000 1.162 795 M CB 0.092 32.709 32.600 0.030 0.000 1.497 795 M HN 0.221 nan 8.290 nan 0.000 0.456 796 N N 1.571 120.280 118.700 0.015 0.000 2.327 796 N HA 0.130 4.870 4.740 0.000 0.000 0.257 796 N C 0.331 175.849 175.510 0.014 0.000 1.281 796 N CA -0.406 52.652 53.050 0.013 0.000 0.942 796 N CB -0.044 38.449 38.487 0.010 0.000 1.199 796 N HN 0.685 nan 8.380 nan 0.000 0.532 797 T N 0.559 115.120 114.554 0.012 0.000 2.653 797 T HA -0.220 4.130 4.350 0.000 0.000 0.268 797 T C 1.342 176.050 174.700 0.013 0.000 1.035 797 T CA 2.147 64.253 62.100 0.012 0.000 1.154 797 T CB -0.669 68.204 68.868 0.009 0.000 0.862 797 T HN 0.756 nan 8.240 nan 0.000 0.441 798 N N 1.001 119.708 118.700 0.012 0.000 2.515 798 N HA 0.197 4.937 4.740 0.000 0.000 0.191 798 N C 1.236 176.756 175.510 0.017 0.000 1.182 798 N CA 0.925 53.983 53.050 0.012 0.000 0.879 798 N CB -0.497 37.996 38.487 0.010 0.000 0.984 798 N HN 0.522 nan 8.380 nan 0.000 0.453 799 G N -0.876 107.936 108.800 0.021 0.000 2.217 799 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 799 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 799 G C 0.155 175.073 174.900 0.030 0.000 0.990 799 G CA 0.343 45.461 45.100 0.029 0.000 0.627 799 G HN 0.896 nan 8.290 nan 0.000 0.522 800 S N 0.055 115.769 115.700 0.023 0.000 2.592 800 S HA 0.762 5.232 4.470 0.000 0.000 0.271 800 S C 0.277 174.888 174.600 0.018 0.000 1.326 800 S CA -0.011 58.201 58.200 0.021 0.000 1.024 800 S CB 1.595 64.803 63.200 0.014 0.000 0.921 800 S HN 0.693 nan 8.310 nan 0.000 0.527 801 R N 0.786 121.296 120.500 0.017 0.000 2.854 801 R HA 0.615 4.956 4.340 0.000 0.000 0.271 801 R C -1.309 174.992 176.300 0.002 0.000 0.994 801 R CA -0.901 55.206 56.100 0.012 0.000 0.945 801 R CB 1.342 31.651 30.300 0.016 0.000 1.194 801 R HN 0.614 nan 8.270 nan 0.000 0.476 802 E N 0.515 120.714 120.200 -0.002 0.000 2.212 802 E HA 0.269 4.619 4.350 0.000 0.000 0.268 802 E C -0.972 175.618 176.600 -0.015 0.000 0.902 802 E CA -0.812 55.581 56.400 -0.011 0.000 0.779 802 E CB 2.084 31.778 29.700 -0.010 0.000 1.172 802 E HN 0.144 nan 8.360 nan 0.000 0.409 803 V N 4.565 124.462 119.914 -0.028 0.000 2.446 803 V HA 0.020 4.140 4.120 0.000 0.000 0.276 803 V C 1.205 177.284 176.094 -0.026 0.000 1.030 803 V CA 0.433 62.713 62.300 -0.034 0.000 1.033 803 V CB 0.028 31.816 31.823 -0.058 0.000 0.993 803 V HN 0.748 nan 8.190 nan 0.000 0.477 804 I N 3.740 124.300 120.570 -0.018 0.000 2.235 804 I HA 0.028 4.198 4.170 0.000 0.000 0.241 804 I C 1.722 177.829 176.117 -0.016 0.000 1.085 804 I CA 0.843 62.135 61.300 -0.012 0.000 1.378 804 I CB -0.060 37.937 38.000 -0.004 0.000 1.076 804 I HN 0.704 nan 8.210 nan 0.000 0.415 805 A N 2.717 125.527 122.820 -0.018 0.000 2.511 805 A HA 0.231 4.551 4.320 0.000 0.000 0.242 805 A C -2.054 175.514 177.584 -0.027 0.000 1.069 805 A CA -0.979 51.046 52.037 -0.019 0.000 0.763 805 A CB -0.763 18.226 19.000 -0.019 0.000 1.001 805 A HN 0.094 nan 8.150 nan 0.000 0.498 806 P HA 0.166 nan 4.420 nan 0.000 0.270 806 P C 0.549 177.831 177.300 -0.031 0.000 1.223 806 P CA 0.447 63.532 63.100 -0.025 0.000 0.785 806 P CB 0.927 32.617 31.700 -0.017 0.000 0.923 807 A N 1.368 124.167 122.820 -0.034 0.000 2.072 807 A HA 0.498 4.818 4.320 0.000 0.000 0.216 807 A C -0.259 177.308 177.584 -0.029 0.000 1.156 807 A CA 1.569 53.582 52.037 -0.040 0.000 0.701 807 A CB -1.502 17.471 19.000 -0.045 0.000 0.816 807 A HN 0.808 nan 8.150 nan 0.000 0.458 808 P HA 0.000 nan 4.420 nan 0.000 0.216 808 P CA 0.000 nan 63.100 nan 0.000 0.800 808 P CB 0.000 nan 31.700 nan 0.000 0.726