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 2ve8_1_A DATA FIRST_RESID 745 DATA SEQUENCE EDDPLYDEAV RFVTESRRAS ISAVQRKLKI GYNRAARMIE AMEMAGVVTP DATA SEQUENCE MNTNGSREVI APAPVRD 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 745 E HA 0.000 nan 4.350 nan 0.000 0.291 745 E C 0.000 176.591 176.600 -0.015 0.000 1.382 745 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 745 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 746 D N 2.052 122.435 120.400 -0.029 0.000 2.344 746 D HA 0.213 4.851 4.640 -0.003 0.000 0.244 746 D C -0.609 175.688 176.300 -0.006 0.000 1.134 746 D CA 0.390 54.364 54.000 -0.044 0.000 0.930 746 D CB 1.219 41.976 40.800 -0.073 0.000 1.175 746 D HN 0.356 nan 8.370 nan 0.000 0.437 747 D N -0.025 120.387 120.400 0.021 0.000 2.819 747 D HA 0.182 4.820 4.640 -0.003 0.000 0.232 747 D C -1.864 174.478 176.300 0.071 0.000 1.160 747 D CA -1.682 52.348 54.000 0.051 0.000 0.858 747 D CB 2.547 43.393 40.800 0.076 0.000 1.610 747 D HN -0.034 nan 8.370 nan 0.000 0.481 748 P HA -0.001 nan 4.420 nan 0.000 0.222 748 P C 1.327 178.668 177.300 0.070 0.000 1.147 748 P CA 0.530 63.662 63.100 0.054 0.000 0.790 748 P CB 0.525 32.244 31.700 0.032 0.000 0.780 749 L N -2.339 118.925 121.223 0.069 0.000 2.612 749 L HA 0.052 4.391 4.340 -0.003 0.000 0.230 749 L C 2.402 179.315 176.870 0.072 0.000 1.140 749 L CA -0.075 54.795 54.840 0.051 0.000 0.896 749 L CB -0.810 41.262 42.059 0.021 0.000 1.065 749 L HN -0.115 nan 8.230 nan 0.000 0.447 750 Y N 1.612 121.915 120.300 0.005 0.000 2.081 750 Y HA -0.364 4.185 4.550 -0.003 0.000 0.280 750 Y C 2.216 178.127 175.900 0.018 0.000 1.163 750 Y CA 2.101 60.207 58.100 0.010 0.000 1.135 750 Y CB 0.119 38.583 38.460 0.006 0.000 0.970 750 Y HN 0.247 nan 8.280 nan 0.000 0.498 751 D N -0.179 120.235 120.400 0.023 0.000 2.144 751 D HA -0.158 4.480 4.640 -0.003 0.000 0.200 751 D C 2.033 178.282 176.300 -0.086 0.000 0.978 751 D CA 1.496 55.459 54.000 -0.062 0.000 0.833 751 D CB -0.288 40.544 40.800 0.053 0.000 0.961 751 D HN 0.433 nan 8.370 nan 0.000 0.470 752 E N 0.709 120.886 120.200 -0.038 0.000 2.110 752 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 752 E C 1.900 178.488 176.600 -0.019 0.000 0.988 752 E CA 1.204 57.592 56.400 -0.020 0.000 0.804 752 E CB -0.232 29.462 29.700 -0.009 0.000 0.745 752 E HN 0.177 nan 8.360 nan 0.000 0.458 753 A N -0.194 122.589 122.820 -0.063 0.000 1.933 753 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 753 A C 2.441 179.990 177.584 -0.059 0.000 1.175 753 A CA 1.535 53.554 52.037 -0.029 0.000 0.628 753 A CB -0.626 18.332 19.000 -0.070 0.000 0.814 753 A HN 0.197 nan 8.150 nan 0.000 0.444 754 V N -0.074 119.691 119.914 -0.248 0.000 2.427 754 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 754 V C 2.603 178.630 176.094 -0.112 0.000 1.051 754 V CA 2.034 64.190 62.300 -0.240 0.000 1.048 754 V CB -0.793 30.805 31.823 -0.376 0.000 0.666 754 V HN 0.516 nan 8.190 nan 0.000 0.456 755 R N -0.810 119.652 120.500 -0.063 0.000 2.081 755 R HA -0.181 4.157 4.340 -0.003 0.000 0.235 755 R C 2.256 178.560 176.300 0.007 0.000 1.131 755 R CA 2.048 58.135 56.100 -0.021 0.000 0.960 755 R CB -0.530 29.774 30.300 0.007 0.000 0.856 755 R HN 0.543 nan 8.270 nan 0.000 0.436 756 F N 1.599 121.504 119.950 -0.075 0.000 2.075 756 F HA -0.207 4.322 4.527 0.003 0.000 0.297 756 F C 2.168 177.934 175.800 -0.057 0.000 1.113 756 F CA 1.592 59.557 58.000 -0.058 0.000 1.218 756 F CB -0.598 38.367 39.000 -0.058 0.000 0.984 756 F HN -0.149 nan 8.300 nan 0.000 0.472 757 V N -0.616 119.106 119.914 -0.320 0.000 2.515 757 V HA -0.184 3.935 4.120 -0.003 0.000 0.250 757 V C 2.181 178.086 176.094 -0.315 0.000 1.058 757 V CA 2.444 64.492 62.300 -0.420 0.000 1.064 757 V CB -1.862 29.869 31.823 -0.153 0.000 0.675 757 V HN 0.593 nan 8.190 nan 0.000 0.461 758 T N -2.517 111.913 114.554 -0.207 0.000 3.043 758 T HA 0.028 4.376 4.350 -0.003 0.000 0.263 758 T C 1.652 176.260 174.700 -0.153 0.000 1.094 758 T CA 1.228 63.239 62.100 -0.149 0.000 1.127 758 T CB -0.275 68.535 68.868 -0.096 0.000 0.905 758 T HN 0.654 nan 8.240 nan 0.000 0.490 759 E N 1.768 121.860 120.200 -0.180 0.000 2.051 759 E HA -0.054 4.294 4.350 -0.003 0.000 0.189 759 E C 2.552 179.035 176.600 -0.195 0.000 0.979 759 E CA 1.334 57.646 56.400 -0.147 0.000 0.803 759 E CB -0.059 29.584 29.700 -0.095 0.000 0.761 759 E HN 0.714 nan 8.360 nan 0.000 0.451 760 S N -0.011 115.472 115.700 -0.361 0.000 2.461 760 S HA -0.044 4.424 4.470 -0.003 0.000 0.228 760 S C 0.870 175.313 174.600 -0.263 0.000 1.005 760 S CA 0.086 58.071 58.200 -0.358 0.000 0.942 760 S CB 0.127 62.907 63.200 -0.700 0.000 0.776 760 S HN 0.089 nan 8.310 nan 0.000 0.514 761 R N 0.353 120.694 120.500 -0.266 0.000 3.878 761 R HA -0.101 4.238 4.340 -0.003 0.000 0.330 761 R C -0.762 175.441 176.300 -0.162 0.000 1.186 761 R CA 0.839 56.834 56.100 -0.175 0.000 0.885 761 R CB -2.666 27.568 30.300 -0.110 0.000 1.377 761 R HN 0.618 nan 8.270 nan 0.000 0.523 762 R N -0.165 120.191 120.500 -0.240 0.000 2.514 762 R HA 0.653 4.991 4.340 -0.003 0.000 0.301 762 R C 0.442 176.681 176.300 -0.101 0.000 0.962 762 R CA 0.225 56.246 56.100 -0.131 0.000 0.882 762 R CB 1.852 32.110 30.300 -0.071 0.000 1.143 762 R HN 0.163 nan 8.270 nan 0.000 0.452 763 A N 1.236 124.042 122.820 -0.022 0.000 2.605 763 A HA 0.130 4.449 4.320 -0.003 0.000 0.292 763 A C 0.209 177.815 177.584 0.036 0.000 1.055 763 A CA -0.424 51.620 52.037 0.012 0.000 0.969 763 A CB 0.340 19.331 19.000 -0.015 0.000 1.236 763 A HN 0.675 nan 8.150 nan 0.000 0.534 764 S N -0.532 115.199 115.700 0.051 0.000 2.585 764 S HA 0.442 4.910 4.470 -0.003 0.000 0.273 764 S C 1.185 175.801 174.600 0.027 0.000 1.339 764 S CA -0.370 57.853 58.200 0.038 0.000 1.028 764 S CB 0.426 63.654 63.200 0.046 0.000 0.906 764 S HN 0.283 nan 8.310 nan 0.000 0.528 765 I N 1.873 122.430 120.570 -0.022 0.000 2.208 765 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 765 I C 2.855 178.945 176.117 -0.045 0.000 1.097 765 I CA 1.669 62.911 61.300 -0.098 0.000 1.363 765 I CB -0.711 37.131 38.000 -0.263 0.000 1.051 765 I HN 0.920 nan 8.210 nan 0.000 0.413 766 S N 1.241 116.949 115.700 0.014 0.000 2.382 766 S HA -0.152 4.316 4.470 -0.003 0.000 0.228 766 S C 2.201 176.814 174.600 0.021 0.000 1.027 766 S CA 0.897 59.116 58.200 0.032 0.000 0.991 766 S CB -0.582 62.651 63.200 0.055 0.000 0.823 766 S HN 0.424 nan 8.310 nan 0.000 0.469 767 A N 1.463 124.319 122.820 0.061 0.000 1.898 767 A HA 0.126 4.444 4.320 -0.003 0.000 0.216 767 A C 2.420 179.985 177.584 -0.031 0.000 1.181 767 A CA 1.471 53.575 52.037 0.112 0.000 0.620 767 A CB -1.038 18.137 19.000 0.292 0.000 0.819 767 A HN 0.437 nan 8.150 nan 0.000 0.442 768 V N 0.087 120.005 119.914 0.007 0.000 2.358 768 V HA -0.305 3.813 4.120 -0.003 0.000 0.246 768 V C 2.626 178.607 176.094 -0.188 0.000 1.047 768 V CA 2.152 64.370 62.300 -0.137 0.000 1.035 768 V CB -0.928 30.890 31.823 -0.009 0.000 0.658 768 V HN 0.619 nan 8.190 nan 0.000 0.452 769 Q N -0.328 119.408 119.800 -0.107 0.000 2.112 769 Q HA -0.251 4.087 4.340 -0.003 0.000 0.206 769 Q C 2.502 178.437 176.000 -0.109 0.000 0.987 769 Q CA 1.828 57.580 55.803 -0.086 0.000 0.858 769 Q CB -0.239 28.480 28.738 -0.031 0.000 0.905 769 Q HN 0.587 nan 8.270 nan 0.000 0.420 770 R N 0.260 120.687 120.500 -0.120 0.000 2.090 770 R HA -0.107 4.231 4.340 -0.003 0.000 0.228 770 R C 2.228 178.415 176.300 -0.188 0.000 1.110 770 R CA 1.175 57.206 56.100 -0.115 0.000 0.973 770 R CB -0.086 30.171 30.300 -0.072 0.000 0.869 770 R HN -0.021 nan 8.270 nan 0.000 0.440 771 K N 1.159 121.343 120.400 -0.359 0.000 2.057 771 K HA -0.048 4.270 4.320 -0.003 0.000 0.206 771 K C 1.585 178.003 176.600 -0.303 0.000 1.050 771 K CA 1.379 57.377 56.287 -0.481 0.000 0.935 771 K CB -0.001 31.786 32.500 -1.189 0.000 0.715 771 K HN 0.107 nan 8.250 nan 0.000 0.439 772 L N 0.243 121.311 121.223 -0.258 0.000 2.585 772 L HA 0.209 4.547 4.340 -0.003 0.000 0.226 772 L C -0.191 176.619 176.870 -0.101 0.000 1.113 772 L CA -0.080 54.666 54.840 -0.157 0.000 0.876 772 L CB -0.066 41.914 42.059 -0.132 0.000 1.072 772 L HN 0.140 nan 8.230 nan 0.000 0.468 773 K N 1.691 122.032 120.400 -0.099 0.000 3.393 773 K HA -0.174 4.144 4.320 -0.003 0.000 0.272 773 K C -0.421 176.153 176.600 -0.043 0.000 1.004 773 K CA 0.528 56.779 56.287 -0.061 0.000 0.764 773 K CB -1.811 30.660 32.500 -0.048 0.000 1.373 773 K HN 0.496 nan 8.250 nan 0.000 0.458 774 I N -3.864 116.680 120.570 -0.044 0.000 3.206 774 I HA 0.729 4.897 4.170 -0.003 0.000 0.313 774 I C 0.752 176.866 176.117 -0.005 0.000 1.103 774 I CA -1.248 60.037 61.300 -0.025 0.000 0.985 774 I CB 1.748 39.730 38.000 -0.030 0.000 1.240 774 I HN 0.012 nan 8.210 nan 0.000 0.464 775 G N 0.030 108.839 108.800 0.014 0.000 2.562 775 G HA2 0.181 4.139 3.960 -0.003 0.000 0.275 775 G HA3 0.181 4.139 3.960 -0.003 0.000 0.275 775 G C -0.093 174.850 174.900 0.072 0.000 1.196 775 G CA -0.313 44.819 45.100 0.054 0.000 0.908 775 G HN 0.842 nan 8.290 nan 0.000 0.524 776 Y N 0.322 120.621 120.300 -0.002 0.000 2.128 776 Y HA -0.243 4.304 4.550 -0.006 0.000 0.284 776 Y C 2.697 178.601 175.900 0.007 0.000 1.154 776 Y CA 2.563 60.664 58.100 0.003 0.000 1.149 776 Y CB -0.131 38.331 38.460 0.003 0.000 0.976 776 Y HN 0.650 nan 8.280 nan 0.000 0.505 777 N N -0.374 118.461 118.700 0.226 0.000 2.120 777 N HA -0.216 4.522 4.740 -0.003 0.000 0.188 777 N C 2.030 177.542 175.510 0.005 0.000 1.024 777 N CA 0.944 54.072 53.050 0.131 0.000 0.852 777 N CB -0.239 38.329 38.487 0.136 0.000 1.003 777 N HN 0.322 nan 8.380 nan 0.000 0.424 778 R N 1.097 121.602 120.500 0.008 0.000 2.075 778 R HA -0.053 4.285 4.340 -0.003 0.000 0.232 778 R C 2.208 178.486 176.300 -0.037 0.000 1.126 778 R CA 1.322 57.419 56.100 -0.005 0.000 0.963 778 R CB -0.145 30.157 30.300 0.003 0.000 0.858 778 R HN 0.137 nan 8.270 nan 0.000 0.435 779 A N 0.670 123.442 122.820 -0.080 0.000 1.902 779 A HA -0.088 4.230 4.320 -0.003 0.000 0.217 779 A C 2.344 179.848 177.584 -0.133 0.000 1.181 779 A CA 1.632 53.607 52.037 -0.103 0.000 0.623 779 A CB -0.787 18.132 19.000 -0.135 0.000 0.818 779 A HN 0.532 nan 8.150 nan 0.000 0.443 780 A N -0.239 122.439 122.820 -0.237 0.000 1.933 780 A HA -0.166 4.153 4.320 -0.003 0.000 0.218 780 A C 2.246 179.781 177.584 -0.080 0.000 1.175 780 A CA 1.502 53.407 52.037 -0.220 0.000 0.628 780 A CB -0.458 18.338 19.000 -0.339 0.000 0.814 780 A HN 0.551 nan 8.150 nan 0.000 0.444 781 R N -1.170 119.304 120.500 -0.044 0.000 2.092 781 R HA -0.027 4.312 4.340 -0.003 0.000 0.231 781 R C 2.222 178.542 176.300 0.033 0.000 1.119 781 R CA 1.602 57.702 56.100 0.001 0.000 0.970 781 R CB -0.359 29.947 30.300 0.010 0.000 0.864 781 R HN 0.546 nan 8.270 nan 0.000 0.440 782 M N 0.131 119.759 119.600 0.047 0.000 2.175 782 M HA -0.127 4.351 4.480 -0.003 0.000 0.264 782 M C 2.169 178.543 176.300 0.123 0.000 1.063 782 M CA 1.556 56.934 55.300 0.130 0.000 1.119 782 M CB -0.172 32.499 32.600 0.118 0.000 1.377 782 M HN 0.113 nan 8.290 nan 0.000 0.415 783 I N -0.088 120.510 120.570 0.046 0.000 2.286 783 I HA -0.273 3.896 4.170 -0.003 0.000 0.248 783 I C 2.431 178.578 176.117 0.049 0.000 1.115 783 I CA 1.301 62.623 61.300 0.038 0.000 1.392 783 I CB -0.424 37.574 38.000 -0.003 0.000 1.065 783 I HN 0.376 nan 8.210 nan 0.000 0.418 784 E N 1.412 121.633 120.200 0.035 0.000 2.106 784 E HA -0.218 4.130 4.350 -0.003 0.000 0.192 784 E C 2.284 178.914 176.600 0.049 0.000 0.984 784 E CA 1.152 57.571 56.400 0.032 0.000 0.806 784 E CB 0.007 29.718 29.700 0.018 0.000 0.750 784 E HN 0.477 nan 8.360 nan 0.000 0.458 785 A N 0.926 123.790 122.820 0.074 0.000 1.902 785 A HA -0.184 4.135 4.320 -0.003 0.000 0.217 785 A C 2.188 179.870 177.584 0.162 0.000 1.181 785 A CA 1.631 53.707 52.037 0.066 0.000 0.623 785 A CB -0.498 18.515 19.000 0.022 0.000 0.818 785 A HN 0.315 nan 8.150 nan 0.000 0.443 786 M N -1.079 118.678 119.600 0.261 0.000 2.159 786 M HA -0.165 4.313 4.480 -0.003 0.000 0.263 786 M C 2.180 178.546 176.300 0.111 0.000 1.063 786 M CA 1.869 57.303 55.300 0.223 0.000 1.110 786 M CB -0.365 32.306 32.600 0.118 0.000 1.374 786 M HN 0.640 nan 8.290 nan 0.000 0.411 787 E N 0.863 121.106 120.200 0.072 0.000 2.072 787 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 787 E C 1.987 178.610 176.600 0.037 0.000 0.985 787 E CA 1.116 57.542 56.400 0.043 0.000 0.801 787 E CB 0.023 29.741 29.700 0.030 0.000 0.750 787 E HN 0.501 nan 8.360 nan 0.000 0.452 788 M N 0.104 119.725 119.600 0.034 0.000 2.213 788 M HA -0.114 4.365 4.480 -0.003 0.000 0.263 788 M C 2.192 178.504 176.300 0.020 0.000 1.062 788 M CA 1.365 56.674 55.300 0.016 0.000 1.105 788 M CB -0.035 32.564 32.600 -0.001 0.000 1.385 788 M HN 0.150 nan 8.290 nan 0.000 0.417 789 A N -0.261 122.585 122.820 0.044 0.000 2.238 789 A HA 0.362 4.681 4.320 -0.003 0.000 0.208 789 A C 1.627 179.243 177.584 0.053 0.000 1.177 789 A CA 0.775 52.845 52.037 0.055 0.000 0.804 789 A CB -0.732 18.337 19.000 0.115 0.000 0.823 789 A HN 0.655 nan 8.150 nan 0.000 0.482 790 G N -1.712 107.114 108.800 0.043 0.000 2.143 790 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.248 790 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.248 790 G C 0.820 175.738 174.900 0.030 0.000 0.991 790 G CA 0.485 45.603 45.100 0.030 0.000 0.689 790 G HN 0.626 nan 8.290 nan 0.000 0.522 791 V N -0.506 119.434 119.914 0.043 0.000 2.535 791 V HA 0.201 4.319 4.120 -0.003 0.000 0.246 791 V C 1.652 177.749 176.094 0.004 0.000 1.045 791 V CA 1.845 64.159 62.300 0.023 0.000 1.058 791 V CB 0.233 32.075 31.823 0.032 0.000 0.689 791 V HN 1.186 nan 8.190 nan 0.000 0.461 792 V N -2.736 117.185 119.914 0.012 0.000 3.001 792 V HA 0.737 4.856 4.120 -0.003 0.000 0.314 792 V C 0.005 176.103 176.094 0.007 0.000 1.099 792 V CA -0.354 61.948 62.300 0.002 0.000 0.989 792 V CB 1.368 33.192 31.823 0.002 0.000 1.040 792 V HN 0.305 nan 8.190 nan 0.000 0.434 793 T N 0.590 115.145 114.554 0.002 0.000 2.766 793 T HA 0.500 4.849 4.350 -0.003 0.000 0.295 793 T C -2.273 172.431 174.700 0.008 0.000 1.024 793 T CA -0.965 61.137 62.100 0.004 0.000 1.018 793 T CB 0.482 69.351 68.868 0.001 0.000 1.002 793 T HN 0.752 nan 8.240 nan 0.000 0.532 794 P HA 0.137 nan 4.420 nan 0.000 0.270 794 P C 0.068 177.374 177.300 0.009 0.000 1.227 794 P CA -0.375 62.731 63.100 0.010 0.000 0.788 794 P CB 0.172 31.877 31.700 0.009 0.000 0.926 795 M N 0.252 119.859 119.600 0.012 0.000 2.242 795 M HA 0.293 4.771 4.480 -0.003 0.000 0.344 795 M C 0.636 176.943 176.300 0.012 0.000 1.140 795 M CA -0.218 55.090 55.300 0.013 0.000 1.160 795 M CB 0.049 32.659 32.600 0.017 0.000 1.491 795 M HN 0.304 nan 8.290 nan 0.000 0.459 796 N N 0.745 119.452 118.700 0.012 0.000 2.374 796 N HA 0.186 4.924 4.740 -0.003 0.000 0.284 796 N C 0.703 176.221 175.510 0.014 0.000 1.280 796 N CA -0.240 52.816 53.050 0.011 0.000 0.963 796 N CB 0.304 38.797 38.487 0.009 0.000 1.141 796 N HN 0.803 nan 8.380 nan 0.000 0.565 797 T N -2.698 111.863 114.554 0.012 0.000 2.897 797 T HA -0.129 4.219 4.350 -0.003 0.000 0.271 797 T C 0.841 175.551 174.700 0.017 0.000 1.084 797 T CA 1.339 63.447 62.100 0.014 0.000 1.123 797 T CB -0.776 68.098 68.868 0.011 0.000 0.865 797 T HN 0.578 nan 8.240 nan 0.000 0.496 798 N N 0.622 119.332 118.700 0.017 0.000 2.270 798 N HA 0.419 5.157 4.740 -0.003 0.000 0.198 798 N C 1.252 176.778 175.510 0.027 0.000 1.117 798 N CA 0.268 53.330 53.050 0.021 0.000 0.845 798 N CB 0.397 38.895 38.487 0.019 0.000 0.980 798 N HN 0.528 nan 8.380 nan 0.000 0.486 799 G N -0.150 108.667 108.800 0.027 0.000 2.179 799 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 799 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 799 G C 0.053 174.968 174.900 0.025 0.000 0.977 799 G CA 0.082 45.201 45.100 0.031 0.000 0.641 799 G HN 0.328 nan 8.290 nan 0.000 0.533 800 S N 0.111 115.822 115.700 0.020 0.000 2.584 800 S HA 0.756 5.224 4.470 -0.003 0.000 0.273 800 S C 0.576 175.181 174.600 0.010 0.000 1.311 800 S CA -0.268 57.941 58.200 0.015 0.000 1.034 800 S CB 1.446 64.654 63.200 0.012 0.000 0.939 800 S HN 0.560 nan 8.310 nan 0.000 0.513 801 R N 0.792 121.296 120.500 0.005 0.000 2.867 801 R HA 0.496 4.834 4.340 -0.003 0.000 0.268 801 R C -0.900 175.396 176.300 -0.007 0.000 1.014 801 R CA -0.846 55.255 56.100 0.001 0.000 0.946 801 R CB 1.650 31.951 30.300 0.001 0.000 1.208 801 R HN 0.606 nan 8.270 nan 0.000 0.477 802 E N 0.593 120.787 120.200 -0.010 0.000 2.207 802 E HA 0.329 4.677 4.350 -0.003 0.000 0.270 802 E C -0.955 175.631 176.600 -0.024 0.000 0.927 802 E CA -0.898 55.491 56.400 -0.018 0.000 0.799 802 E CB 2.496 32.187 29.700 -0.015 0.000 1.172 802 E HN 0.093 nan 8.360 nan 0.000 0.404 803 V N 3.900 123.791 119.914 -0.037 0.000 2.406 803 V HA 0.121 4.239 4.120 -0.003 0.000 0.272 803 V C 0.829 176.901 176.094 -0.036 0.000 1.043 803 V CA 0.166 62.439 62.300 -0.045 0.000 0.915 803 V CB 0.692 32.470 31.823 -0.075 0.000 0.988 803 V HN 0.701 nan 8.190 nan 0.000 0.466 804 I N 3.185 123.740 120.570 -0.026 0.000 2.810 804 I HA 0.186 4.354 4.170 -0.003 0.000 0.262 804 I C 1.598 177.703 176.117 -0.021 0.000 1.131 804 I CA 0.576 61.865 61.300 -0.019 0.000 1.453 804 I CB 0.001 37.996 38.000 -0.009 0.000 1.161 804 I HN 0.664 nan 8.210 nan 0.000 0.444 805 A N 2.689 125.495 122.820 -0.022 0.000 2.425 805 A HA 0.329 4.647 4.320 -0.003 0.000 0.242 805 A C -2.143 175.423 177.584 -0.030 0.000 1.077 805 A CA -0.909 51.116 52.037 -0.020 0.000 0.781 805 A CB -0.715 18.274 19.000 -0.018 0.000 1.020 805 A HN 0.038 nan 8.150 nan 0.000 0.494 806 P HA 0.341 nan 4.420 nan 0.000 0.272 806 P C -0.042 177.237 177.300 -0.036 0.000 1.230 806 P CA 0.040 63.123 63.100 -0.028 0.000 0.788 806 P CB 0.621 32.309 31.700 -0.019 0.000 0.949 807 A N 2.950 125.746 122.820 -0.040 0.000 2.386 807 A HA 0.399 4.717 4.320 -0.003 0.000 0.246 807 A C -1.914 175.652 177.584 -0.031 0.000 1.089 807 A CA -0.912 51.099 52.037 -0.044 0.000 0.790 807 A CB -1.794 17.179 19.000 -0.045 0.000 1.042 807 A HN 0.445 nan 8.150 nan 0.000 0.497 808 P HA 0.246 nan 4.420 nan 0.000 0.267 808 P C -0.037 177.255 177.300 -0.014 0.000 1.200 808 P CA -0.224 62.865 63.100 -0.018 0.000 0.772 808 P CB 0.248 31.939 31.700 -0.016 0.000 0.855 809 V N 1.123 121.031 119.914 -0.009 0.000 2.963 809 V HA 0.184 4.303 4.120 -0.003 0.000 0.306 809 V C 0.946 177.036 176.094 -0.006 0.000 1.077 809 V CA 0.010 62.306 62.300 -0.007 0.000 1.124 809 V CB 0.350 32.171 31.823 -0.004 0.000 0.987 809 V HN 0.424 nan 8.190 nan 0.000 0.487 810 R N 1.095 121.592 120.500 -0.005 0.000 2.362 810 R HA 0.252 4.590 4.340 -0.003 0.000 0.227 810 R C -0.391 175.908 176.300 -0.002 0.000 0.905 810 R CA 0.267 56.365 56.100 -0.004 0.000 1.067 810 R CB 0.027 30.324 30.300 -0.005 0.000 1.078 810 R HN 1.041 nan 8.270 nan 0.000 0.516 811 D N 0.000 120.399 120.400 -0.002 0.000 6.856 811 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 811 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 811 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 811 D HN 0.000 nan 8.370 nan 0.000 0.683