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_F DATA FIRST_RESID 744 DATA SEQUENCE SEDDPLYDEA VRFVTESRRA SISAVQRKLK IGYNRAARMI EAMEMAGVVT DATA SEQUENCE PMNTNGSREV IAPAPV 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 744 S HA 0.000 nan 4.470 nan 0.000 0.327 744 S C 0.000 174.403 174.600 -0.329 0.000 1.055 744 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 744 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 745 E N 0.013 119.893 120.200 -0.533 0.000 2.401 745 E HA -0.101 4.248 4.350 -0.001 0.000 0.199 745 E C 0.058 176.344 176.600 -0.522 0.000 1.023 745 E CA 1.252 57.036 56.400 -1.027 0.000 0.859 745 E CB -0.467 28.784 29.700 -0.748 0.000 0.780 745 E HN 0.573 nan 8.360 nan 0.000 0.523 746 D N 1.269 121.524 120.400 -0.243 0.000 2.363 746 D HA -0.011 4.629 4.640 -0.001 0.000 0.214 746 D C -0.080 176.203 176.300 -0.029 0.000 1.093 746 D CA 0.012 53.954 54.000 -0.096 0.000 0.837 746 D CB -0.029 40.729 40.800 -0.070 0.000 0.948 746 D HN 0.193 nan 8.370 nan 0.000 0.507 747 D N 1.859 122.250 120.400 -0.015 0.000 2.488 747 D HA -0.034 4.606 4.640 -0.001 0.000 0.238 747 D C -1.437 174.909 176.300 0.076 0.000 1.138 747 D CA -1.279 52.746 54.000 0.042 0.000 0.873 747 D CB 1.923 42.769 40.800 0.076 0.000 1.183 747 D HN -0.082 nan 8.370 nan 0.000 0.458 748 P HA -0.062 nan 4.420 nan 0.000 0.223 748 P C 0.961 178.297 177.300 0.060 0.000 1.144 748 P CA 0.925 64.055 63.100 0.049 0.000 0.783 748 P CB 0.171 31.889 31.700 0.029 0.000 0.771 749 L N -3.818 117.448 121.223 0.071 0.000 2.693 749 L HA 0.167 4.506 4.340 -0.001 0.000 0.235 749 L C 2.066 178.988 176.870 0.086 0.000 1.127 749 L CA -0.199 54.675 54.840 0.055 0.000 0.914 749 L CB -0.438 41.636 42.059 0.025 0.000 1.193 749 L HN -0.122 nan 8.230 nan 0.000 0.502 750 Y N 1.617 121.919 120.300 0.003 0.000 2.165 750 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 750 Y C 2.063 177.974 175.900 0.018 0.000 1.155 750 Y CA 1.881 59.986 58.100 0.009 0.000 1.164 750 Y CB 0.178 38.641 38.460 0.005 0.000 0.978 750 Y HN 0.221 nan 8.280 nan 0.000 0.513 751 D N 0.081 120.539 120.400 0.096 0.000 2.117 751 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 751 D C 2.035 178.300 176.300 -0.058 0.000 0.987 751 D CA 1.617 55.621 54.000 0.006 0.000 0.829 751 D CB -0.334 40.511 40.800 0.076 0.000 0.961 751 D HN 0.589 nan 8.370 nan 0.000 0.460 752 E N 0.185 120.370 120.200 -0.025 0.000 2.110 752 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 752 E C 1.932 178.521 176.600 -0.017 0.000 0.988 752 E CA 0.984 57.376 56.400 -0.014 0.000 0.804 752 E CB 0.035 29.729 29.700 -0.010 0.000 0.745 752 E HN 0.188 nan 8.360 nan 0.000 0.458 753 A N 0.350 123.124 122.820 -0.077 0.000 1.898 753 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 753 A C 2.375 179.902 177.584 -0.094 0.000 1.181 753 A CA 1.304 53.306 52.037 -0.059 0.000 0.620 753 A CB -0.562 18.369 19.000 -0.115 0.000 0.819 753 A HN 0.223 nan 8.150 nan 0.000 0.442 754 V N 0.036 119.761 119.914 -0.316 0.000 2.358 754 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 754 V C 2.635 178.653 176.094 -0.127 0.000 1.047 754 V CA 2.146 64.275 62.300 -0.285 0.000 1.035 754 V CB -0.779 30.811 31.823 -0.388 0.000 0.658 754 V HN 0.666 nan 8.190 nan 0.000 0.452 755 R N -0.525 119.930 120.500 -0.074 0.000 2.091 755 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 755 R C 2.292 178.592 176.300 -0.001 0.000 1.136 755 R CA 2.199 58.283 56.100 -0.026 0.000 0.959 755 R CB -0.432 29.869 30.300 0.002 0.000 0.856 755 R HN 0.490 nan 8.270 nan 0.000 0.437 756 F N 0.780 120.680 119.950 -0.082 0.000 2.102 756 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 756 F C 1.894 177.657 175.800 -0.062 0.000 1.105 756 F CA 1.491 59.453 58.000 -0.063 0.000 1.239 756 F CB -0.537 38.425 39.000 -0.063 0.000 0.991 756 F HN -0.189 nan 8.300 nan 0.000 0.474 757 V N 0.593 120.332 119.914 -0.292 0.000 2.343 757 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 757 V C 2.609 178.526 176.094 -0.295 0.000 1.051 757 V CA 2.405 64.487 62.300 -0.363 0.000 1.036 757 V CB -1.376 30.366 31.823 -0.135 0.000 0.654 757 V HN 0.653 nan 8.190 nan 0.000 0.451 758 T N -2.339 112.099 114.554 -0.193 0.000 2.904 758 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 758 T C 1.610 176.222 174.700 -0.148 0.000 1.059 758 T CA 1.376 63.392 62.100 -0.141 0.000 1.137 758 T CB -0.187 68.626 68.868 -0.091 0.000 0.879 758 T HN 0.565 nan 8.240 nan 0.000 0.467 759 E N 1.566 121.662 120.200 -0.173 0.000 2.051 759 E HA -0.043 4.307 4.350 -0.001 0.000 0.189 759 E C 2.563 179.045 176.600 -0.197 0.000 0.979 759 E CA 1.257 57.572 56.400 -0.142 0.000 0.803 759 E CB -0.039 29.604 29.700 -0.095 0.000 0.761 759 E HN 0.721 nan 8.360 nan 0.000 0.451 760 S N 0.029 115.510 115.700 -0.366 0.000 2.461 760 S HA -0.038 4.432 4.470 -0.001 0.000 0.228 760 S C 0.844 175.280 174.600 -0.275 0.000 1.005 760 S CA 0.050 58.027 58.200 -0.373 0.000 0.942 760 S CB 0.126 62.901 63.200 -0.707 0.000 0.776 760 S HN 0.099 nan 8.310 nan 0.000 0.514 761 R N 0.054 120.396 120.500 -0.264 0.000 3.951 761 R HA -0.120 4.219 4.340 -0.001 0.000 0.352 761 R C -0.953 175.251 176.300 -0.160 0.000 1.178 761 R CA 0.904 56.899 56.100 -0.176 0.000 0.949 761 R CB -2.800 27.434 30.300 -0.110 0.000 1.452 761 R HN 0.620 nan 8.270 nan 0.000 0.540 762 R N 0.601 120.962 120.500 -0.232 0.000 2.246 762 R HA 0.562 4.902 4.340 -0.001 0.000 0.332 762 R C 0.235 176.481 176.300 -0.089 0.000 0.974 762 R CA 0.263 56.283 56.100 -0.133 0.000 0.837 762 R CB 1.595 31.831 30.300 -0.107 0.000 1.145 762 R HN 0.225 nan 8.270 nan 0.000 0.467 763 A N 2.236 125.032 122.820 -0.040 0.000 3.249 763 A HA 0.274 4.593 4.320 -0.001 0.000 0.297 763 A C -0.176 177.415 177.584 0.013 0.000 1.302 763 A CA -0.424 51.604 52.037 -0.015 0.000 1.074 763 A CB 0.051 19.037 19.000 -0.023 0.000 1.132 763 A HN 0.638 nan 8.150 nan 0.000 0.575 764 S N -0.715 115.009 115.700 0.040 0.000 2.570 764 S HA 0.628 5.097 4.470 -0.001 0.000 0.286 764 S C 0.784 175.408 174.600 0.039 0.000 1.099 764 S CA -0.666 57.557 58.200 0.039 0.000 0.913 764 S CB 0.928 64.158 63.200 0.049 0.000 1.085 764 S HN 0.225 nan 8.310 nan 0.000 0.480 765 I N 1.518 122.087 120.570 -0.001 0.000 2.163 765 I HA -0.178 3.992 4.170 -0.001 0.000 0.243 765 I C 2.886 178.995 176.117 -0.014 0.000 1.085 765 I CA 1.657 62.920 61.300 -0.062 0.000 1.347 765 I CB -0.505 37.376 38.000 -0.199 0.000 1.044 765 I HN 0.848 nan 8.210 nan 0.000 0.408 766 S N 0.525 116.248 115.700 0.039 0.000 2.359 766 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 766 S C 2.199 176.828 174.600 0.048 0.000 1.035 766 S CA 1.593 59.829 58.200 0.059 0.000 1.018 766 S CB -0.231 63.013 63.200 0.074 0.000 0.876 766 S HN 0.486 nan 8.310 nan 0.000 0.448 767 A N 0.638 123.513 122.820 0.091 0.000 1.898 767 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 767 A C 2.344 179.956 177.584 0.046 0.000 1.181 767 A CA 1.712 53.845 52.037 0.160 0.000 0.620 767 A CB -0.991 18.201 19.000 0.319 0.000 0.819 767 A HN 0.455 nan 8.150 nan 0.000 0.442 768 V N -0.039 119.916 119.914 0.069 0.000 2.343 768 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 768 V C 2.649 178.655 176.094 -0.147 0.000 1.051 768 V CA 2.243 64.500 62.300 -0.071 0.000 1.036 768 V CB -0.899 30.933 31.823 0.015 0.000 0.654 768 V HN 0.622 nan 8.190 nan 0.000 0.451 769 Q N -0.487 119.267 119.800 -0.076 0.000 2.124 769 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 769 Q C 2.519 178.467 176.000 -0.087 0.000 0.977 769 Q CA 1.572 57.339 55.803 -0.061 0.000 0.850 769 Q CB -0.153 28.582 28.738 -0.004 0.000 0.901 769 Q HN 0.595 nan 8.270 nan 0.000 0.429 770 R N 0.233 120.675 120.500 -0.098 0.000 2.090 770 R HA -0.116 4.224 4.340 -0.001 0.000 0.228 770 R C 2.204 178.391 176.300 -0.189 0.000 1.110 770 R CA 1.216 57.254 56.100 -0.104 0.000 0.973 770 R CB -0.071 30.191 30.300 -0.062 0.000 0.869 770 R HN -0.049 nan 8.270 nan 0.000 0.440 771 K N 0.607 120.783 120.400 -0.374 0.000 2.062 771 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 771 K C 1.560 177.974 176.600 -0.310 0.000 1.051 771 K CA 1.198 57.189 56.287 -0.494 0.000 0.941 771 K CB 0.069 31.847 32.500 -1.203 0.000 0.719 771 K HN 0.023 nan 8.250 nan 0.000 0.440 772 L N 0.885 121.952 121.223 -0.259 0.000 2.477 772 L HA 0.187 4.527 4.340 -0.001 0.000 0.220 772 L C -0.168 176.644 176.870 -0.096 0.000 1.106 772 L CA 0.757 55.504 54.840 -0.156 0.000 0.851 772 L CB -0.681 41.301 42.059 -0.127 0.000 0.994 772 L HN 0.277 nan 8.230 nan 0.000 0.462 773 K N 1.247 121.592 120.400 -0.091 0.000 3.393 773 K HA -0.184 4.136 4.320 -0.001 0.000 0.272 773 K C -0.126 176.454 176.600 -0.034 0.000 1.004 773 K CA 0.449 56.704 56.287 -0.053 0.000 0.764 773 K CB -1.755 30.717 32.500 -0.046 0.000 1.373 773 K HN 0.476 nan 8.250 nan 0.000 0.458 774 I N -3.766 116.786 120.570 -0.031 0.000 3.108 774 I HA 0.705 4.875 4.170 -0.001 0.000 0.312 774 I C 0.800 176.922 176.117 0.008 0.000 1.095 774 I CA -1.222 60.071 61.300 -0.013 0.000 1.000 774 I CB 1.690 39.679 38.000 -0.018 0.000 1.229 774 I HN 0.022 nan 8.210 nan 0.000 0.454 775 G N 0.368 109.183 108.800 0.024 0.000 2.636 775 G HA2 0.091 4.050 3.960 -0.001 0.000 0.246 775 G HA3 0.091 4.050 3.960 -0.001 0.000 0.246 775 G C -0.086 174.862 174.900 0.081 0.000 1.216 775 G CA -0.154 44.983 45.100 0.061 0.000 0.854 775 G HN 0.839 nan 8.290 nan 0.000 0.572 776 Y N 0.738 121.040 120.300 0.002 0.000 2.145 776 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 776 Y C 2.654 178.561 175.900 0.012 0.000 1.145 776 Y CA 2.464 60.568 58.100 0.006 0.000 1.148 776 Y CB -0.103 38.361 38.460 0.006 0.000 0.981 776 Y HN 0.674 nan 8.280 nan 0.000 0.507 777 N N -0.422 118.368 118.700 0.150 0.000 2.188 777 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 777 N C 1.979 177.472 175.510 -0.028 0.000 1.018 777 N CA 0.821 53.911 53.050 0.066 0.000 0.858 777 N CB -0.226 38.326 38.487 0.109 0.000 0.989 777 N HN 0.295 nan 8.380 nan 0.000 0.426 778 R N 1.192 121.687 120.500 -0.008 0.000 2.092 778 R HA -0.005 4.335 4.340 -0.001 0.000 0.231 778 R C 2.133 178.412 176.300 -0.035 0.000 1.119 778 R CA 1.181 57.275 56.100 -0.010 0.000 0.970 778 R CB -0.108 30.196 30.300 0.006 0.000 0.864 778 R HN 0.138 nan 8.270 nan 0.000 0.440 779 A N 0.764 123.538 122.820 -0.078 0.000 1.930 779 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 779 A C 2.339 179.839 177.584 -0.140 0.000 1.175 779 A CA 1.464 53.442 52.037 -0.099 0.000 0.627 779 A CB -0.679 18.246 19.000 -0.126 0.000 0.815 779 A HN 0.524 nan 8.150 nan 0.000 0.443 780 A N 0.007 122.675 122.820 -0.254 0.000 1.908 780 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 780 A C 2.246 179.776 177.584 -0.090 0.000 1.181 780 A CA 1.616 53.514 52.037 -0.232 0.000 0.627 780 A CB -0.464 18.343 19.000 -0.322 0.000 0.818 780 A HN 0.553 nan 8.150 nan 0.000 0.445 781 R N -1.199 119.269 120.500 -0.054 0.000 2.115 781 R HA 0.002 4.342 4.340 -0.001 0.000 0.230 781 R C 2.223 178.540 176.300 0.028 0.000 1.111 781 R CA 1.543 57.638 56.100 -0.010 0.000 0.976 781 R CB -0.342 29.956 30.300 -0.004 0.000 0.870 781 R HN 0.558 nan 8.270 nan 0.000 0.445 782 M N 0.055 119.687 119.600 0.053 0.000 2.175 782 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 782 M C 2.039 178.430 176.300 0.152 0.000 1.063 782 M CA 1.258 56.656 55.300 0.164 0.000 1.119 782 M CB -0.088 32.611 32.600 0.165 0.000 1.377 782 M HN 0.081 nan 8.290 nan 0.000 0.415 783 I N 0.413 121.016 120.570 0.055 0.000 2.226 783 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 783 I C 2.347 178.494 176.117 0.050 0.000 1.100 783 I CA 1.620 62.945 61.300 0.041 0.000 1.374 783 I CB -1.156 36.841 38.000 -0.005 0.000 1.057 783 I HN 0.460 nan 8.210 nan 0.000 0.413 784 E N 1.139 121.358 120.200 0.033 0.000 2.110 784 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 784 E C 2.258 178.885 176.600 0.045 0.000 0.988 784 E CA 1.405 57.822 56.400 0.028 0.000 0.804 784 E CB 0.111 29.818 29.700 0.012 0.000 0.745 784 E HN 0.433 nan 8.360 nan 0.000 0.458 785 A N 0.816 123.678 122.820 0.070 0.000 1.930 785 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 785 A C 2.170 179.842 177.584 0.146 0.000 1.175 785 A CA 1.465 53.538 52.037 0.060 0.000 0.627 785 A CB -0.431 18.561 19.000 -0.014 0.000 0.815 785 A HN 0.299 nan 8.150 nan 0.000 0.443 786 M N -1.065 118.668 119.600 0.221 0.000 2.229 786 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 786 M C 2.129 178.480 176.300 0.086 0.000 1.063 786 M CA 1.688 57.091 55.300 0.171 0.000 1.114 786 M CB -0.330 32.329 32.600 0.098 0.000 1.387 786 M HN 0.623 nan 8.290 nan 0.000 0.420 787 E N 0.976 121.212 120.200 0.060 0.000 2.072 787 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 787 E C 1.975 178.595 176.600 0.032 0.000 0.985 787 E CA 1.210 57.631 56.400 0.036 0.000 0.801 787 E CB 0.016 29.731 29.700 0.026 0.000 0.750 787 E HN 0.473 nan 8.360 nan 0.000 0.452 788 M N 0.054 119.674 119.600 0.033 0.000 2.213 788 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 788 M C 2.109 178.422 176.300 0.023 0.000 1.062 788 M CA 1.411 56.723 55.300 0.020 0.000 1.105 788 M CB 0.082 32.687 32.600 0.008 0.000 1.385 788 M HN 0.159 nan 8.290 nan 0.000 0.417 789 A N -0.490 122.355 122.820 0.043 0.000 2.238 789 A HA 0.350 4.670 4.320 -0.001 0.000 0.208 789 A C 1.666 179.274 177.584 0.041 0.000 1.177 789 A CA 0.765 52.831 52.037 0.048 0.000 0.804 789 A CB -0.785 18.268 19.000 0.088 0.000 0.823 789 A HN 0.636 nan 8.150 nan 0.000 0.482 790 G N -1.695 107.125 108.800 0.033 0.000 2.143 790 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 790 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 790 G C 0.858 175.770 174.900 0.020 0.000 0.991 790 G CA 0.537 45.650 45.100 0.023 0.000 0.689 790 G HN 0.633 nan 8.290 nan 0.000 0.522 791 V N -0.455 119.477 119.914 0.029 0.000 2.591 791 V HA 0.195 4.315 4.120 -0.001 0.000 0.249 791 V C 1.643 177.736 176.094 -0.002 0.000 1.053 791 V CA 1.862 64.170 62.300 0.013 0.000 1.068 791 V CB 0.254 32.089 31.823 0.020 0.000 0.689 791 V HN 1.202 nan 8.190 nan 0.000 0.462 792 V N -2.684 117.233 119.914 0.005 0.000 2.962 792 V HA 0.731 4.850 4.120 -0.001 0.000 0.313 792 V C -0.037 176.059 176.094 0.003 0.000 1.099 792 V CA -0.378 61.921 62.300 -0.003 0.000 0.971 792 V CB 1.409 33.230 31.823 -0.003 0.000 1.028 792 V HN 0.297 nan 8.190 nan 0.000 0.430 793 T N 0.955 115.509 114.554 -0.001 0.000 2.802 793 T HA 0.502 4.851 4.350 -0.001 0.000 0.305 793 T C -2.283 172.420 174.700 0.006 0.000 1.053 793 T CA -0.924 61.177 62.100 0.002 0.000 1.058 793 T CB 0.518 69.386 68.868 -0.001 0.000 0.988 793 T HN 0.750 nan 8.240 nan 0.000 0.539 794 P HA 0.132 nan 4.420 nan 0.000 0.270 794 P C -0.031 177.274 177.300 0.008 0.000 1.227 794 P CA -0.507 62.598 63.100 0.008 0.000 0.788 794 P CB 0.298 32.003 31.700 0.008 0.000 0.926 795 M N 2.070 121.676 119.600 0.010 0.000 2.239 795 M HA 0.053 4.533 4.480 -0.001 0.000 0.348 795 M C 0.989 177.295 176.300 0.010 0.000 1.239 795 M CA 0.403 55.709 55.300 0.012 0.000 1.114 795 M CB -0.070 32.539 32.600 0.016 0.000 1.641 795 M HN 0.383 nan 8.290 nan 0.000 0.453 796 N N 1.095 119.801 118.700 0.009 0.000 2.431 796 N HA 0.229 4.969 4.740 -0.001 0.000 0.289 796 N C 0.510 176.025 175.510 0.009 0.000 1.277 796 N CA -0.152 52.902 53.050 0.008 0.000 0.972 796 N CB 0.315 38.806 38.487 0.006 0.000 1.143 796 N HN 0.700 nan 8.380 nan 0.000 0.578 797 T N -3.018 111.541 114.554 0.008 0.000 3.007 797 T HA -0.150 4.200 4.350 -0.001 0.000 0.270 797 T C 1.015 175.721 174.700 0.010 0.000 1.107 797 T CA 1.312 63.417 62.100 0.009 0.000 1.118 797 T CB -0.892 67.980 68.868 0.007 0.000 0.889 797 T HN 0.780 nan 8.240 nan 0.000 0.506 798 N N 0.444 119.150 118.700 0.010 0.000 2.230 798 N HA 0.388 5.127 4.740 -0.001 0.000 0.202 798 N C 1.244 176.763 175.510 0.015 0.000 1.119 798 N CA 0.176 53.233 53.050 0.011 0.000 0.851 798 N CB 0.160 38.653 38.487 0.010 0.000 0.990 798 N HN 0.451 nan 8.380 nan 0.000 0.497 799 G N -0.651 108.158 108.800 0.016 0.000 2.141 799 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.231 799 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.231 799 G C -0.069 174.844 174.900 0.020 0.000 0.984 799 G CA 0.218 45.330 45.100 0.021 0.000 0.660 799 G HN 0.773 nan 8.290 nan 0.000 0.525 800 S N -0.968 114.741 115.700 0.015 0.000 2.664 800 S HA 0.922 5.391 4.470 -0.001 0.000 0.304 800 S C -0.077 174.528 174.600 0.009 0.000 1.099 800 S CA -0.824 57.383 58.200 0.013 0.000 1.003 800 S CB 2.503 65.709 63.200 0.010 0.000 1.092 800 S HN 0.560 nan 8.310 nan 0.000 0.525 801 R N 0.017 120.520 120.500 0.006 0.000 2.888 801 R HA 0.685 5.024 4.340 -0.001 0.000 0.266 801 R C -0.993 175.304 176.300 -0.006 0.000 1.020 801 R CA -0.913 55.188 56.100 0.001 0.000 0.963 801 R CB 1.370 31.671 30.300 0.002 0.000 1.197 801 R HN 0.617 nan 8.270 nan 0.000 0.481 802 E N 0.575 120.769 120.200 -0.010 0.000 2.359 802 E HA 0.345 4.694 4.350 -0.001 0.000 0.266 802 E C -0.933 175.652 176.600 -0.025 0.000 0.920 802 E CA -0.945 55.443 56.400 -0.020 0.000 0.788 802 E CB 2.336 32.026 29.700 -0.018 0.000 1.279 802 E HN 0.151 nan 8.360 nan 0.000 0.438 803 V N 2.517 122.408 119.914 -0.038 0.000 2.465 803 V HA 0.208 4.327 4.120 -0.001 0.000 0.279 803 V C 1.351 177.425 176.094 -0.033 0.000 1.045 803 V CA 0.044 62.317 62.300 -0.044 0.000 0.938 803 V CB 0.801 32.582 31.823 -0.071 0.000 0.986 803 V HN 0.607 nan 8.190 nan 0.000 0.467 804 I N 2.973 123.528 120.570 -0.025 0.000 2.810 804 I HA 0.178 4.347 4.170 -0.001 0.000 0.262 804 I C 1.557 177.662 176.117 -0.020 0.000 1.131 804 I CA 0.534 61.823 61.300 -0.018 0.000 1.453 804 I CB -0.009 37.985 38.000 -0.009 0.000 1.161 804 I HN 0.673 nan 8.210 nan 0.000 0.444 805 A N 2.532 125.339 122.820 -0.023 0.000 2.462 805 A HA 0.306 4.625 4.320 -0.001 0.000 0.243 805 A C -2.224 175.341 177.584 -0.031 0.000 1.076 805 A CA -0.894 51.130 52.037 -0.022 0.000 0.773 805 A CB -0.723 18.265 19.000 -0.021 0.000 1.010 805 A HN 0.010 nan 8.150 nan 0.000 0.493 806 P HA 0.311 nan 4.420 nan 0.000 0.272 806 P C -0.043 177.236 177.300 -0.036 0.000 1.223 806 P CA 0.048 63.131 63.100 -0.028 0.000 0.784 806 P CB 0.484 32.172 31.700 -0.020 0.000 0.923 807 A N 3.641 126.437 122.820 -0.040 0.000 2.498 807 A HA 0.362 4.682 4.320 -0.001 0.000 0.239 807 A C -1.742 175.822 177.584 -0.033 0.000 1.068 807 A CA -0.626 51.385 52.037 -0.045 0.000 0.766 807 A CB -1.496 17.476 19.000 -0.047 0.000 1.003 807 A HN 0.449 nan 8.150 nan 0.000 0.497 808 P HA 0.624 nan 4.420 nan 0.000 0.274 808 P C -0.225 177.065 177.300 -0.016 0.000 1.231 808 P CA 0.357 63.444 63.100 -0.021 0.000 0.790 808 P CB 0.890 32.579 31.700 -0.018 0.000 0.951 809 V N 0.000 119.907 119.914 -0.012 0.000 2.409 809 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 809 V CA 0.000 nan 62.300 nan 0.000 1.235 809 V CB 0.000 nan 31.823 nan 0.000 1.184 809 V HN 0.000 nan 8.190 nan 0.000 0.556