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 2rhf_1_A DATA FIRST_RESID 749 DATA SEQUENCE SHNADLSEAL RELRRELXKE TGYSAFVVFT NATLEALAAR QPRTLAELAE DATA SEQUENCE VPGLGEKRIE AYGERILDAI NTVLDG 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 749 S HA 0.000 nan 4.470 nan 0.000 0.000 749 S C 0.000 174.687 174.600 0.145 0.000 0.000 749 S CA 0.000 58.243 58.200 0.071 0.000 0.000 749 S CB 0.000 63.228 63.200 0.047 0.000 0.000 750 H N 2.569 121.641 119.070 0.003 0.000 2.928 750 H HA 0.131 4.687 4.556 0.000 0.000 0.338 750 H C 1.563 176.894 175.328 0.006 0.000 1.047 750 H CA 0.538 56.589 56.048 0.004 0.000 1.435 750 H CB 0.612 30.377 29.762 0.005 0.000 1.428 750 H HN 0.357 nan 8.280 nan 0.000 0.590 751 N N 3.229 121.926 118.700 -0.004 0.000 2.104 751 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 751 N C 1.765 177.269 175.510 -0.009 0.000 1.024 751 N CA 1.421 54.456 53.050 -0.024 0.000 0.853 751 N CB -0.005 38.438 38.487 -0.073 0.000 1.008 751 N HN 0.725 nan 8.380 nan 0.000 0.424 752 A N 0.790 123.595 122.820 -0.025 0.000 1.933 752 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 752 A C 1.872 179.475 177.584 0.033 0.000 1.175 752 A CA 1.591 53.629 52.037 0.002 0.000 0.628 752 A CB -0.424 18.574 19.000 -0.003 0.000 0.814 752 A HN 0.295 nan 8.150 nan 0.000 0.444 753 D N 0.098 120.534 120.400 0.060 0.000 2.117 753 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 753 D C 1.954 178.281 176.300 0.045 0.000 0.982 753 D CA 1.000 55.035 54.000 0.057 0.000 0.828 753 D CB -0.365 40.479 40.800 0.073 0.000 0.967 753 D HN 0.442 nan 8.370 nan 0.000 0.464 754 L N 0.592 121.842 121.223 0.045 0.000 2.046 754 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 754 L C 2.502 179.394 176.870 0.037 0.000 1.077 754 L CA 0.951 55.812 54.840 0.035 0.000 0.747 754 L CB -0.329 41.747 42.059 0.029 0.000 0.896 754 L HN -0.058 nan 8.230 nan 0.000 0.432 755 S N -0.684 115.037 115.700 0.035 0.000 2.368 755 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 755 S C 1.874 176.502 174.600 0.048 0.000 1.030 755 S CA 1.521 59.747 58.200 0.043 0.000 0.999 755 S CB -0.223 62.996 63.200 0.031 0.000 0.844 755 S HN 0.457 nan 8.310 nan 0.000 0.459 756 E N 1.382 121.604 120.200 0.037 0.000 2.051 756 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 756 E C 2.151 178.772 176.600 0.036 0.000 0.991 756 E CA 1.058 57.478 56.400 0.032 0.000 0.799 756 E CB -0.282 29.434 29.700 0.027 0.000 0.748 756 E HN 0.465 nan 8.360 nan 0.000 0.449 757 A N 1.071 123.914 122.820 0.039 0.000 1.933 757 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 757 A C 2.225 179.846 177.584 0.061 0.000 1.175 757 A CA 1.199 53.260 52.037 0.040 0.000 0.628 757 A CB -0.628 18.393 19.000 0.035 0.000 0.814 757 A HN 0.326 nan 8.150 nan 0.000 0.444 758 L N -1.248 120.025 121.223 0.084 0.000 2.093 758 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 758 L C 2.834 179.804 176.870 0.166 0.000 1.085 758 L CA 1.172 56.109 54.840 0.161 0.000 0.755 758 L CB -0.414 41.748 42.059 0.171 0.000 0.904 758 L HN 0.334 nan 8.230 nan 0.000 0.435 759 R N 0.024 120.576 120.500 0.087 0.000 2.092 759 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 759 R C 2.170 178.464 176.300 -0.010 0.000 1.119 759 R CA 1.365 57.478 56.100 0.021 0.000 0.970 759 R CB -0.205 30.105 30.300 0.016 0.000 0.864 759 R HN 0.453 nan 8.270 nan 0.000 0.440 760 E N 0.572 120.778 120.200 0.010 0.000 2.077 760 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 760 E C 1.928 178.522 176.600 -0.010 0.000 0.989 760 E CA 0.955 57.354 56.400 -0.002 0.000 0.800 760 E CB -0.106 29.599 29.700 0.008 0.000 0.746 760 E HN 0.092 nan 8.360 nan 0.000 0.452 761 L N 1.428 122.662 121.223 0.018 0.000 2.017 761 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 761 L C 2.354 179.193 176.870 -0.053 0.000 1.073 761 L CA 1.823 56.674 54.840 0.018 0.000 0.745 761 L CB -0.347 41.764 42.059 0.088 0.000 0.894 761 L HN -0.081 nan 8.230 nan 0.000 0.432 762 R N -0.670 119.768 120.500 -0.104 0.000 2.091 762 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 762 R C 2.436 178.595 176.300 -0.234 0.000 1.136 762 R CA 1.736 57.630 56.100 -0.343 0.000 0.959 762 R CB -0.174 29.774 30.300 -0.586 0.000 0.856 762 R HN 0.376 nan 8.270 nan 0.000 0.437 763 R N 0.144 120.560 120.500 -0.140 0.000 2.096 763 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 763 R C 2.205 178.455 176.300 -0.085 0.000 1.127 763 R CA 1.868 57.910 56.100 -0.097 0.000 0.968 763 R CB -0.162 30.101 30.300 -0.062 0.000 0.861 763 R HN 0.435 nan 8.270 nan 0.000 0.440 764 E N 0.636 120.790 120.200 -0.076 0.000 2.051 764 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 764 E C 0.740 177.290 176.600 -0.084 0.000 0.991 764 E CA 0.625 56.988 56.400 -0.062 0.000 0.799 764 E CB -0.080 29.595 29.700 -0.041 0.000 0.748 764 E HN 0.200 nan 8.360 nan 0.000 0.449 768 E N 0.584 120.740 120.200 -0.073 0.000 2.107 768 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 768 E C 1.357 177.886 176.600 -0.118 0.000 0.982 768 E CA 1.964 58.323 56.400 -0.069 0.000 0.809 768 E CB 0.217 29.894 29.700 -0.039 0.000 0.756 768 E HN 0.524 nan 8.360 nan 0.000 0.459 769 T N -3.913 110.526 114.554 -0.191 0.000 3.037 769 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 769 T C 1.664 176.055 174.700 -0.514 0.000 1.073 769 T CA 0.402 62.247 62.100 -0.426 0.000 1.091 769 T CB 0.658 69.146 68.868 -0.632 0.000 0.935 769 T HN 0.253 nan 8.240 nan 0.000 0.488 770 G N 0.784 109.428 108.800 -0.260 0.000 2.162 770 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 770 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 770 G C -0.157 174.746 174.900 0.006 0.000 0.976 770 G CA 0.281 45.303 45.100 -0.129 0.000 0.655 770 G HN 0.585 nan 8.290 nan 0.000 0.533 771 Y N 1.665 121.976 120.300 0.017 0.000 2.316 771 Y HA 0.593 5.143 4.550 0.000 0.000 0.324 771 Y C 1.367 177.270 175.900 0.004 0.000 1.267 771 Y CA -1.311 56.804 58.100 0.024 0.000 1.311 771 Y CB 0.763 39.248 38.460 0.042 0.000 1.267 771 Y HN 0.396 nan 8.280 nan 0.000 0.516 772 S N 0.234 116.057 115.700 0.205 0.000 2.600 772 S HA 0.381 4.851 4.470 -0.000 0.000 0.265 772 S C 1.233 175.873 174.600 0.066 0.000 1.325 772 S CA -0.331 57.938 58.200 0.115 0.000 1.002 772 S CB 0.958 64.237 63.200 0.132 0.000 0.921 772 S HN 0.837 nan 8.310 nan 0.000 0.554 773 A N 1.406 124.237 122.820 0.017 0.000 1.892 773 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 773 A C 1.855 179.407 177.584 -0.053 0.000 1.188 773 A CA 1.910 53.904 52.037 -0.072 0.000 0.631 773 A CB -1.338 17.626 19.000 -0.061 0.000 0.822 773 A HN 1.021 nan 8.150 nan 0.000 0.447 774 F N 0.715 120.627 119.950 -0.064 0.000 2.120 774 F HA -0.184 4.343 4.527 0.000 0.000 0.300 774 F C 2.177 177.966 175.800 -0.018 0.000 1.095 774 F CA 2.151 60.131 58.000 -0.034 0.000 1.249 774 F CB -0.310 38.678 39.000 -0.020 0.000 0.995 774 F HN 0.026 nan 8.300 nan 0.000 0.480 775 V N -0.578 119.300 119.914 -0.060 0.000 2.548 775 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 775 V C 2.296 178.335 176.094 -0.091 0.000 1.055 775 V CA 1.290 63.497 62.300 -0.155 0.000 1.065 775 V CB -0.404 31.352 31.823 -0.111 0.000 0.681 775 V HN 0.280 nan 8.190 nan 0.000 0.462 776 V N -0.073 119.818 119.914 -0.040 0.000 2.229 776 V HA -0.045 4.075 4.120 -0.000 0.000 0.243 776 V C 0.675 176.811 176.094 0.069 0.000 1.042 776 V CA 2.076 64.368 62.300 -0.013 0.000 1.000 776 V CB -0.479 31.168 31.823 -0.294 0.000 0.637 776 V HN 0.661 nan 8.190 nan 0.000 0.446 777 F N -2.120 117.785 119.950 -0.075 0.000 2.688 777 F HA 0.587 5.114 4.527 -0.000 0.000 0.308 777 F C -0.398 175.332 175.800 -0.117 0.000 1.117 777 F CA -0.983 56.957 58.000 -0.100 0.000 0.976 777 F CB 0.454 39.437 39.000 -0.028 0.000 1.291 777 F HN 0.009 nan 8.300 nan 0.000 0.439 778 T N -1.208 113.393 114.554 0.078 0.000 2.788 778 T HA 0.250 4.600 4.350 -0.000 0.000 0.287 778 T C 0.536 175.334 174.700 0.163 0.000 1.007 778 T CA -0.191 61.943 62.100 0.055 0.000 1.005 778 T CB 0.812 69.697 68.868 0.029 0.000 1.012 778 T HN 0.648 nan 8.240 nan 0.000 0.530 779 N N 0.596 119.377 118.700 0.135 0.000 2.166 779 N HA -0.010 4.730 4.740 -0.000 0.000 0.186 779 N C 2.161 177.735 175.510 0.106 0.000 1.019 779 N CA 1.464 54.587 53.050 0.121 0.000 0.856 779 N CB -0.978 37.563 38.487 0.090 0.000 0.993 779 N HN 0.810 nan 8.380 nan 0.000 0.426 780 A N -0.046 122.830 122.820 0.093 0.000 1.902 780 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 780 A C 2.308 179.924 177.584 0.054 0.000 1.181 780 A CA 1.945 54.021 52.037 0.065 0.000 0.623 780 A CB -1.032 18.003 19.000 0.059 0.000 0.818 780 A HN 0.295 nan 8.150 nan 0.000 0.443 781 T N 0.086 114.682 114.554 0.070 0.000 2.777 781 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 781 T C 1.865 176.567 174.700 0.004 0.000 1.040 781 T CA 1.298 63.415 62.100 0.029 0.000 1.141 781 T CB -0.392 68.502 68.868 0.043 0.000 0.868 781 T HN 0.396 nan 8.240 nan 0.000 0.444 782 L N 0.802 122.102 121.223 0.129 0.000 2.012 782 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 782 L C 2.523 179.423 176.870 0.050 0.000 1.073 782 L CA 1.771 56.693 54.840 0.136 0.000 0.748 782 L CB -0.262 41.973 42.059 0.293 0.000 0.891 782 L HN 0.292 nan 8.230 nan 0.000 0.431 783 E N -0.361 119.869 120.200 0.050 0.000 2.110 783 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 783 E C 2.177 178.779 176.600 0.003 0.000 0.988 783 E CA 1.141 57.556 56.400 0.026 0.000 0.804 783 E CB -0.234 29.483 29.700 0.028 0.000 0.745 783 E HN 0.666 nan 8.360 nan 0.000 0.458 784 A N 0.859 123.675 122.820 -0.005 0.000 1.930 784 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 784 A C 2.149 179.710 177.584 -0.038 0.000 1.175 784 A CA 0.963 52.988 52.037 -0.020 0.000 0.627 784 A CB -0.565 18.421 19.000 -0.023 0.000 0.815 784 A HN 0.136 nan 8.150 nan 0.000 0.443 785 L N -0.777 120.408 121.223 -0.064 0.000 2.046 785 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 785 L C 3.092 179.935 176.870 -0.045 0.000 1.077 785 L CA 1.190 55.980 54.840 -0.084 0.000 0.747 785 L CB -0.528 41.434 42.059 -0.162 0.000 0.896 785 L HN 0.434 nan 8.230 nan 0.000 0.432 786 A N -0.259 122.547 122.820 -0.024 0.000 1.930 786 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 786 A C 2.483 180.063 177.584 -0.006 0.000 1.175 786 A CA 1.627 53.660 52.037 -0.006 0.000 0.627 786 A CB -0.593 18.411 19.000 0.007 0.000 0.815 786 A HN 0.403 nan 8.150 nan 0.000 0.443 787 A N -0.252 122.562 122.820 -0.009 0.000 1.897 787 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 787 A C 2.225 179.805 177.584 -0.008 0.000 1.181 787 A CA 1.293 53.326 52.037 -0.007 0.000 0.620 787 A CB -0.328 18.667 19.000 -0.008 0.000 0.821 787 A HN 0.508 nan 8.150 nan 0.000 0.443 788 R N -1.035 119.456 120.500 -0.014 0.000 2.200 788 R HA 0.066 4.406 4.340 -0.000 0.000 0.208 788 R C -0.126 176.166 176.300 -0.014 0.000 1.033 788 R CA 0.476 56.567 56.100 -0.015 0.000 1.000 788 R CB -0.090 30.197 30.300 -0.021 0.000 0.906 788 R HN 0.605 nan 8.270 nan 0.000 0.462 789 Q N 0.711 120.501 119.800 -0.016 0.000 2.443 789 Q HA -0.121 4.219 4.340 -0.000 0.000 0.337 789 Q C -2.281 173.709 176.000 -0.016 0.000 1.401 789 Q CA -0.194 55.601 55.803 -0.013 0.000 0.943 789 Q CB -1.178 27.558 28.738 -0.002 0.000 1.177 789 Q HN 0.317 nan 8.270 nan 0.000 0.394 790 P HA -0.058 nan 4.420 nan 0.000 0.268 790 P C 0.130 177.418 177.300 -0.019 0.000 1.205 790 P CA 0.264 63.349 63.100 -0.024 0.000 0.771 790 P CB 0.724 32.403 31.700 -0.035 0.000 0.858 791 R N 0.274 120.765 120.500 -0.014 0.000 2.509 791 R HA 0.202 4.542 4.340 -0.000 0.000 0.297 791 R C 0.771 177.066 176.300 -0.008 0.000 0.951 791 R CA 0.304 56.398 56.100 -0.009 0.000 1.103 791 R CB -0.083 30.214 30.300 -0.006 0.000 1.283 791 R HN 0.635 nan 8.270 nan 0.000 0.534 792 T N -3.709 110.838 114.554 -0.011 0.000 2.841 792 T HA 0.429 4.779 4.350 -0.000 0.000 0.296 792 T C 1.145 175.837 174.700 -0.012 0.000 1.166 792 T CA -0.813 61.281 62.100 -0.009 0.000 1.007 792 T CB 1.462 70.325 68.868 -0.008 0.000 1.253 792 T HN -0.138 nan 8.240 nan 0.000 0.511 793 L N 0.834 122.051 121.223 -0.011 0.000 2.083 793 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 793 L C 3.210 180.071 176.870 -0.015 0.000 1.083 793 L CA 1.771 56.603 54.840 -0.013 0.000 0.752 793 L CB -0.973 41.080 42.059 -0.011 0.000 0.899 793 L HN 0.963 nan 8.230 nan 0.000 0.433 794 A N 0.120 122.933 122.820 -0.013 0.000 1.908 794 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 794 A C 2.156 179.731 177.584 -0.015 0.000 1.181 794 A CA 1.867 53.897 52.037 -0.013 0.000 0.627 794 A CB -0.427 18.567 19.000 -0.010 0.000 0.818 794 A HN 0.475 nan 8.150 nan 0.000 0.445 795 E N -0.326 119.864 120.200 -0.016 0.000 2.152 795 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 795 E C 1.909 178.494 176.600 -0.026 0.000 0.983 795 E CA 0.745 57.134 56.400 -0.019 0.000 0.818 795 E CB -0.236 29.454 29.700 -0.017 0.000 0.758 795 E HN 0.611 nan 8.360 nan 0.000 0.467 796 L N 0.638 121.844 121.223 -0.028 0.000 2.083 796 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 796 L C 2.485 179.334 176.870 -0.036 0.000 1.083 796 L CA 0.940 55.758 54.840 -0.038 0.000 0.752 796 L CB -0.400 41.638 42.059 -0.036 0.000 0.899 796 L HN 0.160 nan 8.230 nan 0.000 0.433 797 A N -0.349 122.455 122.820 -0.027 0.000 2.125 797 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 797 A C 1.937 179.508 177.584 -0.023 0.000 1.156 797 A CA 1.329 53.352 52.037 -0.024 0.000 0.671 797 A CB -0.347 18.642 19.000 -0.019 0.000 0.794 797 A HN 0.504 nan 8.150 nan 0.000 0.459 798 E N -0.585 119.601 120.200 -0.023 0.000 2.479 798 E HA 0.129 4.479 4.350 -0.000 0.000 0.193 798 E C -0.523 176.062 176.600 -0.024 0.000 1.049 798 E CA -0.272 56.116 56.400 -0.020 0.000 0.870 798 E CB 0.390 30.079 29.700 -0.017 0.000 0.944 798 E HN 0.317 nan 8.360 nan 0.000 0.492 799 V N 3.819 123.713 119.914 -0.033 0.000 2.427 799 V HA 0.109 4.229 4.120 -0.000 0.000 0.268 799 V C -2.128 173.946 176.094 -0.033 0.000 1.046 799 V CA -1.709 60.567 62.300 -0.039 0.000 0.970 799 V CB 0.367 32.153 31.823 -0.063 0.000 1.001 799 V HN 0.009 nan 8.190 nan 0.000 0.476 800 P HA 0.229 nan 4.420 nan 0.000 0.264 800 P C 1.012 178.303 177.300 -0.016 0.000 1.193 800 P CA 1.166 64.257 63.100 -0.015 0.000 0.763 800 P CB 0.630 32.326 31.700 -0.007 0.000 0.810 801 G N 1.629 110.422 108.800 -0.012 0.000 2.199 801 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 801 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 801 G C 0.579 175.469 174.900 -0.017 0.000 0.982 801 G CA 0.372 45.466 45.100 -0.010 0.000 0.632 801 G HN 0.546 nan 8.290 nan 0.000 0.529 802 L N 0.900 122.106 121.223 -0.028 0.000 2.022 802 L HA 0.583 4.923 4.340 -0.000 0.000 0.204 802 L C 1.740 178.599 176.870 -0.018 0.000 1.076 802 L CA 3.172 57.994 54.840 -0.030 0.000 0.749 802 L CB -0.718 41.301 42.059 -0.066 0.000 0.903 802 L HN 2.018 nan 8.230 nan 0.000 0.439 803 G N -0.810 107.975 108.800 -0.026 0.000 2.730 803 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 803 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 803 G C 0.216 175.096 174.900 -0.033 0.000 1.343 803 G CA 0.149 45.233 45.100 -0.026 0.000 0.826 803 G HN 0.456 nan 8.290 nan 0.000 0.582 804 E N 0.254 120.433 120.200 -0.034 0.000 2.106 804 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 804 E C 2.344 178.909 176.600 -0.057 0.000 0.984 804 E CA 2.108 58.485 56.400 -0.039 0.000 0.806 804 E CB -0.142 29.539 29.700 -0.032 0.000 0.750 804 E HN 0.615 nan 8.360 nan 0.000 0.458 805 K N -0.038 120.324 120.400 -0.063 0.000 2.032 805 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 805 K C 2.188 178.692 176.600 -0.160 0.000 1.048 805 K CA 1.519 57.750 56.287 -0.093 0.000 0.927 805 K CB -0.030 32.422 32.500 -0.079 0.000 0.712 805 K HN 0.019 nan 8.250 nan 0.000 0.441 806 R N 0.109 120.526 120.500 -0.137 0.000 2.119 806 R HA 0.044 4.384 4.340 -0.000 0.000 0.222 806 R C 2.307 178.539 176.300 -0.114 0.000 1.088 806 R CA 0.963 56.953 56.100 -0.184 0.000 0.984 806 R CB -0.136 30.194 30.300 0.049 0.000 0.884 806 R HN 0.237 nan 8.270 nan 0.000 0.447 807 I N 0.972 121.503 120.570 -0.064 0.000 2.226 807 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 807 I C 1.969 178.055 176.117 -0.052 0.000 1.100 807 I CA 1.510 62.786 61.300 -0.040 0.000 1.374 807 I CB -0.207 37.773 38.000 -0.035 0.000 1.057 807 I HN 0.219 nan 8.210 nan 0.000 0.413 808 E N 0.817 120.968 120.200 -0.081 0.000 2.072 808 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 808 E C 2.329 178.869 176.600 -0.101 0.000 0.985 808 E CA 1.339 57.694 56.400 -0.075 0.000 0.801 808 E CB -0.171 29.486 29.700 -0.071 0.000 0.750 808 E HN 0.523 nan 8.360 nan 0.000 0.452 809 A N 0.180 122.866 122.820 -0.224 0.000 1.898 809 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 809 A C 1.441 178.954 177.584 -0.118 0.000 1.183 809 A CA 1.028 52.876 52.037 -0.314 0.000 0.622 809 A CB -0.324 18.235 19.000 -0.733 0.000 0.824 809 A HN 0.343 nan 8.150 nan 0.000 0.444 810 Y N -1.891 118.438 120.300 0.049 0.000 2.471 810 Y HA 0.229 4.779 4.550 -0.000 0.000 0.249 810 Y C 2.385 178.301 175.900 0.025 0.000 1.116 810 Y CA -0.254 57.882 58.100 0.060 0.000 1.240 810 Y CB 0.182 38.712 38.460 0.115 0.000 1.251 810 Y HN 0.325 nan 8.280 nan 0.000 0.527 811 G N 0.954 109.823 108.800 0.115 0.000 2.446 811 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 811 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 811 G C 1.470 176.397 174.900 0.046 0.000 1.168 811 G CA 1.058 46.190 45.100 0.053 0.000 0.771 811 G HN 0.190 nan 8.290 nan 0.000 0.551 812 E N 0.548 120.777 120.200 0.049 0.000 2.077 812 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 812 E C 2.777 179.405 176.600 0.047 0.000 0.989 812 E CA 0.487 56.910 56.400 0.038 0.000 0.800 812 E CB -0.240 29.480 29.700 0.034 0.000 0.746 812 E HN 0.296 nan 8.360 nan 0.000 0.452 813 R N 0.371 120.916 120.500 0.075 0.000 2.096 813 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 813 R C 2.545 178.879 176.300 0.057 0.000 1.127 813 R CA 0.654 56.797 56.100 0.072 0.000 0.968 813 R CB -0.659 29.702 30.300 0.100 0.000 0.861 813 R HN 0.270 nan 8.270 nan 0.000 0.440 814 I N 1.006 121.608 120.570 0.055 0.000 2.179 814 I HA -0.280 3.889 4.170 -0.000 0.000 0.242 814 I C 2.388 178.503 176.117 -0.004 0.000 1.088 814 I CA 1.225 62.529 61.300 0.007 0.000 1.357 814 I CB -0.320 37.648 38.000 -0.053 0.000 1.051 814 I HN 0.060 nan 8.210 nan 0.000 0.409 815 L N 0.262 121.486 121.223 0.001 0.000 2.083 815 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 815 L C 2.266 179.139 176.870 0.005 0.000 1.083 815 L CA 1.581 56.420 54.840 -0.002 0.000 0.752 815 L CB -0.719 41.340 42.059 -0.000 0.000 0.899 815 L HN 0.321 nan 8.230 nan 0.000 0.433 816 D N 0.086 120.495 120.400 0.014 0.000 2.144 816 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 816 D C 2.141 178.450 176.300 0.016 0.000 0.978 816 D CA 1.323 55.333 54.000 0.015 0.000 0.833 816 D CB 0.177 40.989 40.800 0.020 0.000 0.961 816 D HN 0.229 nan 8.370 nan 0.000 0.470 817 A N 0.295 123.127 122.820 0.020 0.000 1.877 817 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 817 A C 2.488 180.082 177.584 0.017 0.000 1.186 817 A CA 1.417 53.468 52.037 0.023 0.000 0.620 817 A CB -0.879 18.141 19.000 0.034 0.000 0.822 817 A HN 0.377 nan 8.150 nan 0.000 0.443 818 I N 0.076 120.651 120.570 0.009 0.000 2.179 818 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 818 I C 2.123 178.244 176.117 0.008 0.000 1.088 818 I CA 1.315 62.619 61.300 0.006 0.000 1.357 818 I CB -0.455 37.541 38.000 -0.005 0.000 1.051 818 I HN 0.311 nan 8.210 nan 0.000 0.409 819 N N 0.270 118.974 118.700 0.006 0.000 2.166 819 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 819 N C 1.838 177.353 175.510 0.008 0.000 1.019 819 N CA 1.650 54.704 53.050 0.006 0.000 0.856 819 N CB -0.533 37.958 38.487 0.005 0.000 0.993 819 N HN 0.326 nan 8.380 nan 0.000 0.426 820 T N 0.847 115.407 114.554 0.010 0.000 2.746 820 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 820 T C 2.156 176.863 174.700 0.011 0.000 1.039 820 T CA 0.804 62.910 62.100 0.010 0.000 1.142 820 T CB -0.189 68.686 68.868 0.012 0.000 0.866 820 T HN -0.018 nan 8.240 nan 0.000 0.444 821 V N 1.354 121.276 119.914 0.014 0.000 2.307 821 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 821 V C 2.468 178.570 176.094 0.013 0.000 1.045 821 V CA 1.392 63.702 62.300 0.017 0.000 1.024 821 V CB -0.613 31.224 31.823 0.024 0.000 0.651 821 V HN 0.426 nan 8.190 nan 0.000 0.449 822 L N -0.263 120.967 121.223 0.012 0.000 2.093 822 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 822 L C 2.111 178.983 176.870 0.003 0.000 1.085 822 L CA 1.406 56.251 54.840 0.009 0.000 0.755 822 L CB -0.498 41.566 42.059 0.008 0.000 0.904 822 L HN 0.357 nan 8.230 nan 0.000 0.435 823 D N -0.737 119.666 120.400 0.003 0.000 2.324 823 D HA 0.157 4.797 4.640 -0.000 0.000 0.212 823 D C 1.171 177.472 176.300 0.000 0.000 0.984 823 D CA 1.025 55.025 54.000 0.001 0.000 0.885 823 D CB 0.262 41.063 40.800 0.002 0.000 0.996 823 D HN 0.259 nan 8.370 nan 0.000 0.505 824 G N 0.000 108.801 108.800 0.002 0.000 5.446 824 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 824 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 824 G CA 0.000 45.101 45.100 0.002 0.000 0.502 824 G HN 0.000 nan 8.290 nan 0.000 0.925