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 3o6b_1_F DATA FIRST_RESID 745 DATA SEQUENCE TERQIFLEAC IVRIMKAKRN LPHTTLVNEC IAQSXXXFNA KVSMVKRAID DATA SEQUENCE SLIQKGYLQR GDDGESYAYL A 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 T HA 0.000 nan 4.350 nan 0.000 0.000 745 T C 0.000 174.722 174.700 0.036 0.000 0.000 745 T CA 0.000 62.119 62.100 0.032 0.000 0.000 745 T CB 0.000 68.882 68.868 0.023 0.000 0.000 746 E N 1.659 121.872 120.200 0.022 0.000 2.051 746 E HA -0.154 4.196 4.350 0.000 0.000 0.192 746 E C 2.154 178.772 176.600 0.029 0.000 0.991 746 E CA 1.509 57.916 56.400 0.012 0.000 0.799 746 E CB -0.026 29.660 29.700 -0.022 0.000 0.748 746 E HN 0.288 nan 8.360 nan 0.000 0.449 747 R N 1.132 121.656 120.500 0.039 0.000 2.075 747 R HA -0.141 4.199 4.340 0.000 0.000 0.232 747 R C 2.227 178.647 176.300 0.200 0.000 1.126 747 R CA 1.365 57.530 56.100 0.109 0.000 0.963 747 R CB -0.203 30.212 30.300 0.191 0.000 0.858 747 R HN 0.004 nan 8.270 nan 0.000 0.435 748 Q N 0.654 120.539 119.800 0.141 0.000 2.112 748 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 748 Q C 2.260 178.340 176.000 0.133 0.000 0.987 748 Q CA 1.906 57.785 55.803 0.127 0.000 0.858 748 Q CB -0.343 28.445 28.738 0.083 0.000 0.905 748 Q HN 0.498 nan 8.270 nan 0.000 0.420 749 I N -0.228 120.413 120.570 0.118 0.000 2.286 749 I HA -0.265 3.905 4.170 0.000 0.000 0.248 749 I C 2.089 178.279 176.117 0.121 0.000 1.115 749 I CA 0.901 62.258 61.300 0.094 0.000 1.392 749 I CB -0.233 37.806 38.000 0.066 0.000 1.065 749 I HN 0.064 nan 8.210 nan 0.000 0.418 750 F N 1.201 121.182 119.950 0.052 0.000 2.128 750 F HA -0.138 4.389 4.527 0.000 0.000 0.295 750 F C 2.163 178.017 175.800 0.090 0.000 1.100 750 F CA 1.530 59.575 58.000 0.075 0.000 1.260 750 F CB -0.228 38.841 39.000 0.115 0.000 1.009 750 F HN -0.132 nan 8.300 nan 0.000 0.476 751 L N -0.149 121.319 121.223 0.408 0.000 2.131 751 L HA -0.190 4.150 4.340 0.000 0.000 0.210 751 L C 2.316 179.260 176.870 0.122 0.000 1.092 751 L CA 1.423 56.421 54.840 0.263 0.000 0.759 751 L CB -0.703 41.469 42.059 0.188 0.000 0.903 751 L HN 0.179 nan 8.230 nan 0.000 0.435 752 E N 0.115 120.371 120.200 0.093 0.000 2.072 752 E HA -0.194 4.156 4.350 0.000 0.000 0.191 752 E C 2.315 178.924 176.600 0.015 0.000 0.985 752 E CA 1.117 57.549 56.400 0.053 0.000 0.801 752 E CB -0.091 29.645 29.700 0.060 0.000 0.750 752 E HN 0.502 nan 8.360 nan 0.000 0.452 753 A N 0.548 123.348 122.820 -0.034 0.000 1.929 753 A HA -0.157 4.163 4.320 0.000 0.000 0.216 753 A C 2.379 179.899 177.584 -0.107 0.000 1.176 753 A CA 0.826 52.804 52.037 -0.099 0.000 0.628 753 A CB -0.832 18.052 19.000 -0.192 0.000 0.816 753 A HN 0.352 nan 8.150 nan 0.000 0.444 754 C N -0.184 119.060 119.300 -0.092 0.000 2.413 754 C HA -0.125 4.335 4.460 0.000 0.000 0.277 754 C C 2.613 177.592 174.990 -0.019 0.000 1.228 754 C CA 1.143 60.139 59.018 -0.037 0.000 1.731 754 C CB -1.033 26.768 27.740 0.102 0.000 2.042 754 C HN 0.607 nan 8.230 nan 0.000 0.468 755 I N -0.363 120.205 120.570 -0.003 0.000 2.252 755 I HA -0.127 4.044 4.170 0.000 0.000 0.245 755 I C 2.650 178.755 176.117 -0.021 0.000 1.102 755 I CA 1.269 62.561 61.300 -0.012 0.000 1.385 755 I CB -1.534 36.458 38.000 -0.014 0.000 1.064 755 I HN 0.219 nan 8.210 nan 0.000 0.414 756 V N 1.271 121.176 119.914 -0.014 0.000 2.252 756 V HA -0.299 3.821 4.120 0.000 0.000 0.249 756 V C 2.865 178.899 176.094 -0.100 0.000 1.056 756 V CA 2.038 64.329 62.300 -0.014 0.000 1.022 756 V CB -0.406 31.404 31.823 -0.022 0.000 0.641 756 V HN 0.318 nan 8.190 nan 0.000 0.445 757 R N -0.253 120.186 120.500 -0.102 0.000 2.092 757 R HA 0.022 4.362 4.340 0.000 0.000 0.231 757 R C 2.017 178.245 176.300 -0.120 0.000 1.119 757 R CA 1.404 57.430 56.100 -0.123 0.000 0.970 757 R CB -0.941 29.298 30.300 -0.102 0.000 0.864 757 R HN 0.480 nan 8.270 nan 0.000 0.440 758 I N 0.247 120.766 120.570 -0.085 0.000 2.567 758 I HA -0.246 3.924 4.170 0.000 0.000 0.257 758 I C 1.900 177.967 176.117 -0.085 0.000 1.184 758 I CA 1.064 62.325 61.300 -0.066 0.000 1.451 758 I CB -0.414 37.564 38.000 -0.036 0.000 1.089 758 I HN 0.186 nan 8.210 nan 0.000 0.441 759 M N 0.437 119.963 119.600 -0.123 0.000 2.530 759 M HA -0.021 4.459 4.480 0.000 0.000 0.245 759 M C 2.063 178.167 176.300 -0.326 0.000 1.198 759 M CA 1.436 56.645 55.300 -0.152 0.000 1.225 759 M CB -0.469 32.084 32.600 -0.077 0.000 1.232 759 M HN -0.204 nan 8.290 nan 0.000 0.494 760 K N -0.347 119.674 120.400 -0.631 0.000 2.265 760 K HA -0.339 3.981 4.320 0.000 0.000 0.210 760 K C 1.509 177.872 176.600 -0.395 0.000 1.036 760 K CA 1.984 57.782 56.287 -0.814 0.000 0.934 760 K CB -0.336 31.828 32.500 -0.560 0.000 0.765 760 K HN 0.542 nan 8.250 nan 0.000 0.485 761 A N 0.319 122.993 122.820 -0.242 0.000 1.859 761 A HA -0.042 4.278 4.320 0.000 0.000 0.212 761 A C 1.769 179.296 177.584 -0.095 0.000 1.238 761 A CA 1.022 52.976 52.037 -0.138 0.000 0.613 761 A CB -0.203 18.736 19.000 -0.102 0.000 0.904 761 A HN 0.154 nan 8.150 nan 0.000 0.457 762 K N -1.741 118.612 120.400 -0.078 0.000 2.147 762 K HA -0.157 4.163 4.320 0.000 0.000 0.205 762 K C 1.308 177.891 176.600 -0.027 0.000 1.049 762 K CA 1.326 57.590 56.287 -0.038 0.000 0.936 762 K CB -0.063 32.425 32.500 -0.021 0.000 0.722 762 K HN 0.350 nan 8.250 nan 0.000 0.446 763 R N 0.068 120.537 120.500 -0.053 0.000 3.870 763 R HA -0.203 4.137 4.340 0.000 0.000 0.463 763 R C -1.432 174.915 176.300 0.077 0.000 0.790 763 R CA 1.814 57.910 56.100 -0.008 0.000 1.576 763 R CB -1.730 28.572 30.300 0.004 0.000 2.233 763 R HN 0.657 nan 8.270 nan 0.000 0.463 764 N N -0.759 117.982 118.700 0.067 0.000 2.777 764 N HA 0.487 5.227 4.740 0.000 0.000 0.260 764 N C -1.280 174.280 175.510 0.082 0.000 1.113 764 N CA -0.963 52.143 53.050 0.094 0.000 0.996 764 N CB 1.572 40.105 38.487 0.076 0.000 1.584 764 N HN 0.020 nan 8.380 nan 0.000 0.573 765 L N 0.980 122.275 121.223 0.120 0.000 2.409 765 L HA 0.680 5.020 4.340 0.000 0.000 0.262 765 L C -2.473 174.480 176.870 0.138 0.000 0.992 765 L CA -2.090 52.815 54.840 0.109 0.000 0.817 765 L CB 2.606 44.725 42.059 0.100 0.000 1.350 765 L HN 0.251 nan 8.230 nan 0.000 0.411 766 P HA -0.011 nan 4.420 nan 0.000 0.274 766 P C 0.178 177.588 177.300 0.184 0.000 1.264 766 P CA -0.134 63.019 63.100 0.088 0.000 0.795 766 P CB 0.487 32.223 31.700 0.060 0.000 1.064 767 H N -0.381 118.747 119.070 0.096 0.000 2.329 767 H HA -0.046 4.510 4.556 0.000 0.000 0.306 767 H C 1.241 176.659 175.328 0.150 0.000 1.062 767 H CA 2.118 58.313 56.048 0.245 0.000 1.364 767 H CB -0.491 29.390 29.762 0.200 0.000 1.409 767 H HN 0.168 nan 8.280 nan 0.000 0.519 768 T N -0.153 114.454 114.554 0.090 0.000 2.737 768 T HA -0.177 4.173 4.350 0.000 0.000 0.269 768 T C 1.950 176.621 174.700 -0.048 0.000 1.040 768 T CA 2.080 64.183 62.100 0.006 0.000 1.142 768 T CB -0.652 68.271 68.868 0.091 0.000 0.861 768 T HN 0.380 nan 8.240 nan 0.000 0.456 769 T N 0.715 115.265 114.554 -0.007 0.000 3.023 769 T HA 0.098 4.448 4.350 0.000 0.000 0.266 769 T C 1.780 176.465 174.700 -0.026 0.000 1.093 769 T CA 0.339 62.434 62.100 -0.008 0.000 1.129 769 T CB -0.300 68.576 68.868 0.015 0.000 0.899 769 T HN 0.171 nan 8.240 nan 0.000 0.491 770 L N 1.772 122.974 121.223 -0.036 0.000 2.044 770 L HA 0.115 4.455 4.340 0.000 0.000 0.205 770 L C 2.585 179.402 176.870 -0.089 0.000 1.075 770 L CA 1.708 56.525 54.840 -0.039 0.000 0.747 770 L CB -0.606 41.460 42.059 0.011 0.000 0.903 770 L HN 0.267 nan 8.230 nan 0.000 0.435 771 V N -2.428 117.384 119.914 -0.171 0.000 2.626 771 V HA -0.122 3.999 4.120 0.000 0.000 0.252 771 V C 2.201 178.245 176.094 -0.084 0.000 1.067 771 V CA 1.777 63.995 62.300 -0.136 0.000 1.081 771 V CB -0.984 30.730 31.823 -0.182 0.000 0.686 771 V HN 0.446 nan 8.190 nan 0.000 0.468 772 N N 1.294 119.948 118.700 -0.077 0.000 2.092 772 N HA -0.124 4.616 4.740 0.000 0.000 0.189 772 N C 1.911 177.400 175.510 -0.036 0.000 1.040 772 N CA 2.002 55.022 53.050 -0.049 0.000 0.845 772 N CB -0.483 37.981 38.487 -0.038 0.000 1.017 772 N HN 0.724 nan 8.380 nan 0.000 0.426 773 E N -0.389 119.794 120.200 -0.030 0.000 2.409 773 E HA -0.087 4.263 4.350 0.000 0.000 0.198 773 E C 1.435 178.027 176.600 -0.014 0.000 1.024 773 E CA 0.273 56.662 56.400 -0.019 0.000 0.861 773 E CB -0.014 29.677 29.700 -0.014 0.000 0.788 773 E HN 0.317 nan 8.360 nan 0.000 0.521 774 C N -0.558 118.731 119.300 -0.019 0.000 2.504 774 C HA 0.200 4.660 4.460 0.000 0.000 0.279 774 C C 2.249 177.239 174.990 0.001 0.000 1.358 774 C CA -0.170 58.847 59.018 -0.001 0.000 1.747 774 C CB -0.634 27.103 27.740 -0.005 0.000 2.037 774 C HN 0.553 nan 8.230 nan 0.000 0.503 775 I N 1.070 121.623 120.570 -0.029 0.000 2.339 775 I HA 0.086 4.256 4.170 0.000 0.000 0.245 775 I C 2.521 178.611 176.117 -0.045 0.000 1.096 775 I CA 1.358 62.625 61.300 -0.055 0.000 1.408 775 I CB -0.190 37.767 38.000 -0.072 0.000 1.092 775 I HN 0.262 nan 8.210 nan 0.000 0.423 776 A N -0.509 122.292 122.820 -0.032 0.000 2.178 776 A HA -0.200 4.120 4.320 0.000 0.000 0.218 776 A C 2.114 179.692 177.584 -0.009 0.000 1.157 776 A CA 1.150 53.172 52.037 -0.023 0.000 0.689 776 A CB -0.468 18.520 19.000 -0.019 0.000 0.787 776 A HN 0.623 nan 8.150 nan 0.000 0.465 777 Q N -0.215 119.587 119.800 0.003 0.000 2.247 777 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 777 Q C -0.051 175.983 176.000 0.055 0.000 0.872 777 Q CA 0.462 56.279 55.803 0.024 0.000 0.951 777 Q CB 0.263 29.015 28.738 0.024 0.000 1.099 777 Q HN 0.770 nan 8.270 nan 0.000 0.501 783 N N 0.947 119.379 118.700 -0.447 0.000 2.537 783 N HA 0.692 5.432 4.740 0.000 0.000 0.281 783 N C -1.528 173.779 175.510 -0.337 0.000 1.097 783 N CA 0.065 52.804 53.050 -0.518 0.000 0.964 783 N CB 2.370 40.707 38.487 -0.250 0.000 1.588 783 N HN 1.124 nan 8.380 nan 0.000 0.511 784 A N 2.078 124.678 122.820 -0.366 0.000 2.288 784 A HA 0.741 5.061 4.320 0.000 0.000 0.328 784 A C -0.036 177.490 177.584 -0.096 0.000 1.123 784 A CA -0.455 51.494 52.037 -0.147 0.000 0.861 784 A CB 0.802 19.753 19.000 -0.081 0.000 1.272 784 A HN 0.636 nan 8.150 nan 0.000 0.490 785 K N -0.631 119.746 120.400 -0.039 0.000 2.488 785 K HA 0.355 4.675 4.320 0.000 0.000 0.255 785 K C 1.285 177.880 176.600 -0.009 0.000 1.036 785 K CA 0.003 56.277 56.287 -0.021 0.000 0.990 785 K CB 0.583 33.082 32.500 -0.002 0.000 1.304 785 K HN 0.487 nan 8.250 nan 0.000 0.505 786 V N -0.031 119.887 119.914 0.006 0.000 2.307 786 V HA -0.228 3.892 4.120 0.000 0.000 0.245 786 V C 1.765 177.884 176.094 0.042 0.000 1.045 786 V CA 2.155 64.471 62.300 0.026 0.000 1.024 786 V CB -0.350 31.496 31.823 0.039 0.000 0.651 786 V HN 0.735 nan 8.190 nan 0.000 0.449 787 S N 0.427 116.149 115.700 0.037 0.000 2.365 787 S HA -0.238 4.232 4.470 0.000 0.000 0.225 787 S C 1.917 176.542 174.600 0.041 0.000 1.039 787 S CA 2.513 60.737 58.200 0.040 0.000 1.033 787 S CB -0.502 62.718 63.200 0.032 0.000 0.887 787 S HN 0.654 nan 8.310 nan 0.000 0.447 788 M N 0.260 119.881 119.600 0.035 0.000 2.159 788 M HA -0.060 4.420 4.480 0.000 0.000 0.263 788 M C 2.300 178.627 176.300 0.045 0.000 1.063 788 M CA 1.100 56.425 55.300 0.043 0.000 1.110 788 M CB -0.443 32.183 32.600 0.042 0.000 1.374 788 M HN 0.239 nan 8.290 nan 0.000 0.411 789 V N 0.102 120.036 119.914 0.034 0.000 2.719 789 V HA -0.174 3.946 4.120 0.000 0.000 0.252 789 V C 1.977 178.093 176.094 0.035 0.000 1.065 789 V CA 1.706 64.024 62.300 0.029 0.000 1.086 789 V CB -0.289 31.535 31.823 0.002 0.000 0.700 789 V HN 0.401 nan 8.190 nan 0.000 0.467 790 K N -0.221 120.215 120.400 0.060 0.000 2.103 790 K HA -0.125 4.195 4.320 0.000 0.000 0.204 790 K C 2.276 178.909 176.600 0.054 0.000 1.052 790 K CA 1.307 57.645 56.287 0.085 0.000 0.945 790 K CB -0.195 32.376 32.500 0.118 0.000 0.722 790 K HN 0.309 nan 8.250 nan 0.000 0.443 791 R N 0.845 121.374 120.500 0.048 0.000 2.127 791 R HA -0.104 4.236 4.340 0.000 0.000 0.238 791 R C 1.701 178.022 176.300 0.035 0.000 1.134 791 R CA 1.446 57.570 56.100 0.040 0.000 0.975 791 R CB -0.146 30.180 30.300 0.042 0.000 0.865 791 R HN 0.161 nan 8.270 nan 0.000 0.447 792 A N -0.038 122.803 122.820 0.035 0.000 2.235 792 A HA 0.058 4.378 4.320 0.000 0.000 0.208 792 A C 1.538 179.123 177.584 0.001 0.000 1.172 792 A CA 0.469 52.524 52.037 0.030 0.000 0.786 792 A CB -0.099 18.927 19.000 0.042 0.000 0.804 792 A HN 0.252 nan 8.150 nan 0.000 0.479 793 I N -0.938 119.624 120.570 -0.013 0.000 2.900 793 I HA -0.007 4.163 4.170 0.000 0.000 0.251 793 I C 1.653 177.758 176.117 -0.021 0.000 1.102 793 I CA 0.893 62.152 61.300 -0.068 0.000 1.457 793 I CB -1.409 36.527 38.000 -0.107 0.000 1.285 793 I HN 0.155 nan 8.210 nan 0.000 0.459 794 D N 1.577 121.986 120.400 0.015 0.000 2.172 794 D HA -0.188 4.452 4.640 0.000 0.000 0.196 794 D C 2.341 178.648 176.300 0.011 0.000 0.999 794 D CA 2.063 56.078 54.000 0.026 0.000 0.856 794 D CB 0.126 40.943 40.800 0.029 0.000 0.934 794 D HN 0.351 nan 8.370 nan 0.000 0.453 795 S N -0.479 115.227 115.700 0.009 0.000 2.357 795 S HA -0.073 4.397 4.470 0.000 0.000 0.221 795 S C 2.180 176.776 174.600 -0.007 0.000 1.031 795 S CA 0.415 58.616 58.200 0.003 0.000 0.982 795 S CB -0.624 62.585 63.200 0.015 0.000 0.853 795 S HN 0.247 nan 8.310 nan 0.000 0.458 796 L N 0.784 122.014 121.223 0.012 0.000 2.083 796 L HA -0.008 4.332 4.340 0.000 0.000 0.209 796 L C 2.518 179.385 176.870 -0.006 0.000 1.083 796 L CA 1.172 56.034 54.840 0.037 0.000 0.752 796 L CB -0.516 41.592 42.059 0.082 0.000 0.899 796 L HN 0.341 nan 8.230 nan 0.000 0.433 797 I N -1.035 119.534 120.570 -0.001 0.000 2.163 797 I HA -0.289 3.881 4.170 0.000 0.000 0.240 797 I C 2.624 178.721 176.117 -0.034 0.000 1.081 797 I CA 0.959 62.264 61.300 0.009 0.000 1.353 797 I CB -0.255 37.776 38.000 0.052 0.000 1.054 797 I HN 0.244 nan 8.210 nan 0.000 0.407 798 Q N 1.638 121.419 119.800 -0.032 0.000 1.993 798 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 798 Q C 1.917 177.857 176.000 -0.101 0.000 0.984 798 Q CA 1.724 57.497 55.803 -0.050 0.000 0.837 798 Q CB -0.206 28.515 28.738 -0.030 0.000 0.902 798 Q HN 0.259 nan 8.270 nan 0.000 0.423 799 K N -0.248 120.080 120.400 -0.120 0.000 2.585 799 K HA 0.013 4.333 4.320 0.000 0.000 0.194 799 K C 0.213 176.563 176.600 -0.417 0.000 1.037 799 K CA 0.629 56.794 56.287 -0.204 0.000 0.964 799 K CB -0.548 31.863 32.500 -0.148 0.000 0.787 799 K HN 0.483 nan 8.250 nan 0.000 0.488 800 G N 1.302 109.909 108.800 -0.321 0.000 2.385 800 G HA2 -0.248 3.712 3.960 0.000 0.000 0.294 800 G HA3 -0.248 3.712 3.960 0.000 0.000 0.294 800 G C -0.159 174.456 174.900 -0.474 0.000 1.070 800 G CA -0.099 44.788 45.100 -0.356 0.000 1.172 800 G HN 0.339 nan 8.290 nan 0.000 0.516 801 Y N -1.255 118.994 120.300 -0.084 0.000 2.437 801 Y HA 0.415 4.966 4.550 0.000 0.000 0.266 801 Y C 1.295 177.087 175.900 -0.179 0.000 1.077 801 Y CA -0.378 57.620 58.100 -0.170 0.000 1.235 801 Y CB 0.501 38.886 38.460 -0.124 0.000 1.303 801 Y HN 0.370 nan 8.280 nan 0.000 0.536 802 L N 0.447 121.717 121.223 0.078 0.000 2.354 802 L HA 0.621 4.961 4.340 0.000 0.000 0.264 802 L C -0.840 176.097 176.870 0.111 0.000 1.008 802 L CA -1.058 53.846 54.840 0.108 0.000 0.819 802 L CB 2.603 44.737 42.059 0.125 0.000 1.339 802 L HN -0.176 nan 8.230 nan 0.000 0.420 803 Q N 1.940 121.826 119.800 0.143 0.000 2.353 803 Q HA 0.405 4.745 4.340 0.000 0.000 0.268 803 Q C -0.984 175.117 176.000 0.168 0.000 1.045 803 Q CA -0.672 55.202 55.803 0.117 0.000 0.811 803 Q CB 2.134 30.912 28.738 0.065 0.000 1.305 803 Q HN 0.470 nan 8.270 nan 0.000 0.447 804 R N 2.486 123.066 120.500 0.135 0.000 2.298 804 R HA 0.510 4.850 4.340 0.000 0.000 0.310 804 R C -0.058 176.222 176.300 -0.033 0.000 1.068 804 R CA 0.097 56.215 56.100 0.031 0.000 0.957 804 R CB 0.477 30.785 30.300 0.013 0.000 1.003 804 R HN 0.872 nan 8.270 nan 0.000 0.454 805 G N 1.925 110.673 108.800 -0.087 0.000 2.651 805 G HA2 -0.062 3.898 3.960 0.000 0.000 0.260 805 G HA3 -0.062 3.898 3.960 0.000 0.000 0.260 805 G C 0.165 175.028 174.900 -0.062 0.000 1.216 805 G CA -0.506 44.560 45.100 -0.056 0.000 0.913 805 G HN 0.749 nan 8.290 nan 0.000 0.535 806 D N -0.380 119.997 120.400 -0.039 0.000 2.309 806 D HA -0.083 4.557 4.640 0.000 0.000 0.212 806 D C 1.748 178.020 176.300 -0.048 0.000 0.968 806 D CA 0.904 54.883 54.000 -0.036 0.000 0.882 806 D CB -0.015 40.771 40.800 -0.022 0.000 0.918 806 D HN 0.437 nan 8.370 nan 0.000 0.503 807 D N -0.323 120.040 120.400 -0.061 0.000 2.092 807 D HA -0.062 4.578 4.640 0.000 0.000 0.193 807 D C 1.806 178.055 176.300 -0.086 0.000 0.994 807 D CA 2.406 56.365 54.000 -0.068 0.000 0.828 807 D CB -0.151 40.599 40.800 -0.084 0.000 0.963 807 D HN 0.300 nan 8.370 nan 0.000 0.450 808 G N -0.474 108.252 108.800 -0.124 0.000 2.213 808 G HA2 -0.302 3.658 3.960 0.000 0.000 0.236 808 G HA3 -0.302 3.658 3.960 0.000 0.000 0.236 808 G C 0.644 175.421 174.900 -0.206 0.000 0.991 808 G CA 0.334 45.352 45.100 -0.135 0.000 0.629 808 G HN 0.419 nan 8.290 nan 0.000 0.517 809 E N 0.443 120.521 120.200 -0.203 0.000 2.651 809 E HA 0.387 4.737 4.350 0.000 0.000 0.208 809 E C 0.446 176.895 176.600 -0.253 0.000 0.997 809 E CA 0.496 56.776 56.400 -0.199 0.000 1.020 809 E CB 0.713 30.363 29.700 -0.084 0.000 1.052 809 E HN 0.585 nan 8.360 nan 0.000 0.465 810 S N -0.616 114.814 115.700 -0.450 0.000 2.720 810 S HA 0.669 5.139 4.470 0.000 0.000 0.287 810 S C -1.046 173.125 174.600 -0.715 0.000 1.168 810 S CA -0.865 57.089 58.200 -0.409 0.000 0.832 810 S CB 1.119 64.236 63.200 -0.139 0.000 1.166 810 S HN 0.128 nan 8.310 nan 0.000 0.493 811 Y N -0.851 119.496 120.300 0.077 0.000 2.442 811 Y HA 0.700 5.250 4.550 0.000 0.000 0.330 811 Y C -0.070 175.883 175.900 0.088 0.000 1.100 811 Y CA -0.929 57.220 58.100 0.082 0.000 1.034 811 Y CB 1.779 40.299 38.460 0.100 0.000 1.285 811 Y HN 1.091 nan 8.280 nan 0.000 0.440 812 A N 1.484 124.444 122.820 0.233 0.000 2.311 812 A HA 0.660 4.980 4.320 0.000 0.000 0.334 812 A C -2.102 175.618 177.584 0.226 0.000 1.139 812 A CA -0.727 51.424 52.037 0.189 0.000 0.830 812 A CB 0.821 19.894 19.000 0.122 0.000 1.234 812 A HN 0.738 nan 8.150 nan 0.000 0.483 813 Y N 2.057 122.405 120.300 0.079 0.000 2.594 813 Y HA 0.476 5.026 4.550 0.000 0.000 0.342 813 Y C -0.444 175.496 175.900 0.067 0.000 1.010 813 Y CA -0.458 57.684 58.100 0.069 0.000 1.270 813 Y CB 0.189 38.672 38.460 0.037 0.000 1.125 813 Y HN 0.500 nan 8.280 nan 0.000 0.513 814 L N 6.836 127.902 121.223 -0.262 0.000 2.410 814 L HA 0.409 4.750 4.340 0.000 0.000 0.273 814 L C 0.929 177.588 176.870 -0.351 0.000 1.144 814 L CA 0.153 54.873 54.840 -0.201 0.000 0.863 814 L CB -0.164 41.840 42.059 -0.091 0.000 1.140 814 L HN 0.969 nan 8.230 nan 0.000 0.463 815 A N 0.000 122.729 122.820 -0.151 0.000 0.000 815 A HA 0.000 4.320 4.320 0.000 0.000 0.000 815 A CA 0.000 51.991 52.037 -0.077 0.000 0.000 815 A CB 0.000 18.987 19.000 -0.021 0.000 0.000 815 A HN 0.000 nan 8.150 nan 0.000 0.000