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 3htk_1_B DATA FIRST_RESID 739 DATA SEQUENCE DVSQKIKDID DQIQQLLLKQ RHLLSKMASS MKSLKNCQKE LISTQILQFE DATA SEQUENCE AQNMDVSMND VIGFFNEREA DLK 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 739 D HA 0.000 nan 4.640 nan 0.000 0.000 739 D C 0.000 176.299 176.300 -0.001 0.000 0.000 739 D CA 0.000 53.999 54.000 -0.001 0.000 0.000 739 D CB 0.000 40.799 40.800 -0.001 0.000 0.000 740 V N 1.337 121.250 119.914 -0.001 0.000 3.140 740 V HA -0.040 4.082 4.120 0.004 0.000 0.269 740 V C 2.593 178.686 176.094 -0.002 0.000 1.149 740 V CA 2.141 64.440 62.300 -0.002 0.000 1.162 740 V CB 0.009 31.831 31.823 -0.001 0.000 0.756 740 V HN 0.552 nan 8.190 nan 0.000 0.523 741 S N -0.522 115.177 115.700 -0.002 0.000 2.555 741 S HA -0.163 4.309 4.470 0.004 0.000 0.230 741 S C 1.860 176.459 174.600 -0.002 0.000 0.978 741 S CA 1.224 59.423 58.200 -0.002 0.000 0.934 741 S CB -0.007 63.193 63.200 -0.002 0.000 0.766 741 S HN 0.639 nan 8.310 nan 0.000 0.533 742 Q N 1.364 121.163 119.800 -0.002 0.000 2.165 742 Q HA 0.189 4.531 4.340 0.004 0.000 0.197 742 Q C 1.868 177.867 176.000 -0.003 0.000 0.952 742 Q CA 1.397 57.199 55.803 -0.002 0.000 0.848 742 Q CB -0.174 28.563 28.738 -0.002 0.000 0.931 742 Q HN 0.465 nan 8.270 nan 0.000 0.470 743 K N 0.124 120.522 120.400 -0.002 0.000 2.152 743 K HA -0.093 4.229 4.320 0.004 0.000 0.206 743 K C 1.796 178.394 176.600 -0.003 0.000 1.048 743 K CA 1.432 57.717 56.287 -0.003 0.000 0.933 743 K CB -0.191 32.307 32.500 -0.003 0.000 0.721 743 K HN 0.304 nan 8.250 nan 0.000 0.447 744 I N 0.785 121.353 120.570 -0.003 0.000 2.916 744 I HA -0.188 3.984 4.170 0.004 0.000 0.267 744 I C 2.182 178.297 176.117 -0.004 0.000 1.263 744 I CA 0.798 62.096 61.300 -0.003 0.000 1.471 744 I CB -0.026 37.972 38.000 -0.003 0.000 1.089 744 I HN 0.052 nan 8.210 nan 0.000 0.468 745 K N 0.800 121.197 120.400 -0.004 0.000 2.244 745 K HA -0.028 4.295 4.320 0.004 0.000 0.200 745 K C 1.551 178.148 176.600 -0.005 0.000 1.052 745 K CA 0.922 57.207 56.287 -0.004 0.000 0.980 745 K CB 0.078 32.576 32.500 -0.004 0.000 0.838 745 K HN 0.080 nan 8.250 nan 0.000 0.481 746 D N 0.508 120.906 120.400 -0.005 0.000 2.097 746 D HA -0.089 4.553 4.640 0.004 0.000 0.197 746 D C 1.820 178.117 176.300 -0.006 0.000 0.984 746 D CA 1.279 55.276 54.000 -0.005 0.000 0.826 746 D CB -0.003 40.795 40.800 -0.004 0.000 0.973 746 D HN 0.241 nan 8.370 nan 0.000 0.460 747 I N 0.780 121.347 120.570 -0.006 0.000 2.614 747 I HA -0.192 3.980 4.170 0.004 0.000 0.258 747 I C 1.683 177.795 176.117 -0.007 0.000 1.189 747 I CA 0.887 62.183 61.300 -0.006 0.000 1.462 747 I CB -0.099 37.898 38.000 -0.005 0.000 1.092 747 I HN -0.180 nan 8.210 nan 0.000 0.442 748 D N 0.502 120.898 120.400 -0.007 0.000 2.277 748 D HA -0.171 4.471 4.640 0.004 0.000 0.208 748 D C 1.727 178.021 176.300 -0.010 0.000 0.962 748 D CA 0.830 54.826 54.000 -0.008 0.000 0.865 748 D CB 0.127 40.923 40.800 -0.006 0.000 0.939 748 D HN 0.308 nan 8.370 nan 0.000 0.510 749 D N -0.478 119.916 120.400 -0.009 0.000 2.162 749 D HA -0.093 4.549 4.640 0.004 0.000 0.205 749 D C 1.794 178.086 176.300 -0.014 0.000 0.964 749 D CA 0.960 54.953 54.000 -0.011 0.000 0.847 749 D CB 0.064 40.858 40.800 -0.009 0.000 0.988 749 D HN 0.111 nan 8.370 nan 0.000 0.480 750 Q N 0.051 119.843 119.800 -0.013 0.000 2.096 750 Q HA -0.137 4.205 4.340 0.004 0.000 0.204 750 Q C 2.258 178.247 176.000 -0.018 0.000 0.982 750 Q CA 1.031 56.826 55.803 -0.014 0.000 0.850 750 Q CB -0.076 28.655 28.738 -0.011 0.000 0.901 750 Q HN 0.431 nan 8.270 nan 0.000 0.422 751 I N 1.041 121.601 120.570 -0.015 0.000 2.208 751 I HA -0.266 3.906 4.170 0.004 0.000 0.245 751 I C 2.197 178.300 176.117 -0.022 0.000 1.097 751 I CA 1.375 62.665 61.300 -0.017 0.000 1.363 751 I CB -0.992 37.000 38.000 -0.013 0.000 1.051 751 I HN 0.328 nan 8.210 nan 0.000 0.413 752 Q N 0.379 120.165 119.800 -0.022 0.000 2.119 752 Q HA -0.156 4.186 4.340 0.004 0.000 0.201 752 Q C 2.159 178.134 176.000 -0.041 0.000 0.972 752 Q CA 1.102 56.888 55.803 -0.028 0.000 0.847 752 Q CB -0.413 28.311 28.738 -0.023 0.000 0.903 752 Q HN 0.535 nan 8.270 nan 0.000 0.433 753 Q N 0.321 120.098 119.800 -0.039 0.000 2.167 753 Q HA 0.012 4.354 4.340 0.004 0.000 0.202 753 Q C 2.274 178.236 176.000 -0.063 0.000 0.970 753 Q CA 0.768 56.540 55.803 -0.051 0.000 0.855 753 Q CB -0.186 28.530 28.738 -0.036 0.000 0.911 753 Q HN 0.390 nan 8.270 nan 0.000 0.438 754 L N -0.214 120.981 121.223 -0.046 0.000 2.156 754 L HA -0.090 4.252 4.340 0.004 0.000 0.208 754 L C 2.268 179.107 176.870 -0.052 0.000 1.095 754 L CA 0.561 55.374 54.840 -0.044 0.000 0.770 754 L CB -0.371 41.672 42.059 -0.028 0.000 0.914 754 L HN 0.177 nan 8.230 nan 0.000 0.439 755 L N -0.709 120.484 121.223 -0.050 0.000 2.141 755 L HA -0.213 4.129 4.340 0.004 0.000 0.209 755 L C 2.504 179.329 176.870 -0.075 0.000 1.094 755 L CA 0.614 55.425 54.840 -0.047 0.000 0.763 755 L CB -0.295 41.743 42.059 -0.035 0.000 0.908 755 L HN 0.260 nan 8.230 nan 0.000 0.437 756 L N 0.085 121.240 121.223 -0.113 0.000 2.005 756 L HA -0.181 4.162 4.340 0.004 0.000 0.207 756 L C 2.501 179.188 176.870 -0.305 0.000 1.072 756 L CA 1.791 56.507 54.840 -0.207 0.000 0.744 756 L CB -0.512 41.406 42.059 -0.235 0.000 0.895 756 L HN 0.050 nan 8.230 nan 0.000 0.433 757 K N -0.813 119.446 120.400 -0.235 0.000 2.127 757 K HA -0.267 4.055 4.320 0.004 0.000 0.208 757 K C 2.091 178.650 176.600 -0.067 0.000 1.047 757 K CA 2.015 58.204 56.287 -0.163 0.000 0.927 757 K CB -0.193 32.262 32.500 -0.074 0.000 0.716 757 K HN 0.546 nan 8.250 nan 0.000 0.450 758 Q N 0.036 119.803 119.800 -0.055 0.000 2.084 758 Q HA -0.146 4.197 4.340 0.004 0.000 0.202 758 Q C 2.133 178.139 176.000 0.009 0.000 0.978 758 Q CA 1.325 57.119 55.803 -0.015 0.000 0.844 758 Q CB -0.056 28.672 28.738 -0.017 0.000 0.898 758 Q HN 0.280 nan 8.270 nan 0.000 0.426 759 R N -0.483 120.014 120.500 -0.005 0.000 2.096 759 R HA -0.138 4.204 4.340 0.004 0.000 0.235 759 R C 2.057 178.451 176.300 0.157 0.000 1.127 759 R CA 1.163 57.294 56.100 0.052 0.000 0.968 759 R CB -0.222 30.101 30.300 0.039 0.000 0.861 759 R HN 0.362 nan 8.270 nan 0.000 0.440 760 H N 0.763 119.833 119.070 -0.000 0.000 2.299 760 H HA -0.034 4.525 4.556 0.004 0.000 0.302 760 H C 2.105 177.433 175.328 -0.000 0.000 1.078 760 H CA 1.132 57.180 56.048 -0.000 0.000 1.323 760 H CB -0.435 29.327 29.762 -0.000 0.000 1.381 760 H HN 0.070 nan 8.280 nan 0.000 0.498 761 L N -0.353 120.952 121.223 0.137 0.000 2.187 761 L HA -0.168 4.174 4.340 0.004 0.000 0.213 761 L C 2.165 179.063 176.870 0.047 0.000 1.100 761 L CA 0.363 55.244 54.840 0.069 0.000 0.765 761 L CB -0.261 41.825 42.059 0.046 0.000 0.904 761 L HN 0.178 nan 8.230 nan 0.000 0.437 762 L N -0.958 120.295 121.223 0.050 0.000 2.093 762 L HA -0.165 4.177 4.340 0.004 0.000 0.208 762 L C 2.732 179.620 176.870 0.029 0.000 1.085 762 L CA 1.597 56.457 54.840 0.033 0.000 0.755 762 L CB -0.642 41.436 42.059 0.032 0.000 0.904 762 L HN 0.145 nan 8.230 nan 0.000 0.435 763 S N -1.224 114.498 115.700 0.037 0.000 2.368 763 S HA -0.155 4.317 4.470 0.004 0.000 0.224 763 S C 2.108 176.712 174.600 0.007 0.000 1.029 763 S CA 0.944 59.154 58.200 0.017 0.000 0.988 763 S CB -0.068 63.135 63.200 0.005 0.000 0.838 763 S HN 0.300 nan 8.310 nan 0.000 0.462 764 K N 1.143 121.550 120.400 0.012 0.000 2.057 764 K HA -0.086 4.236 4.320 0.004 0.000 0.207 764 K C 2.189 178.793 176.600 0.007 0.000 1.049 764 K CA 1.421 57.712 56.287 0.006 0.000 0.931 764 K CB -0.800 31.708 32.500 0.013 0.000 0.714 764 K HN 0.531 nan 8.250 nan 0.000 0.440 765 M N 0.578 120.185 119.600 0.011 0.000 2.082 765 M HA -0.224 4.258 4.480 0.004 0.000 0.258 765 M C 2.072 178.375 176.300 0.006 0.000 1.069 765 M CA 2.126 57.431 55.300 0.009 0.000 1.102 765 M CB -0.157 32.450 32.600 0.011 0.000 1.336 765 M HN 0.123 nan 8.290 nan 0.000 0.404 766 A N -0.829 121.995 122.820 0.006 0.000 1.930 766 A HA -0.165 4.157 4.320 0.004 0.000 0.217 766 A C 2.200 179.785 177.584 0.001 0.000 1.175 766 A CA 2.095 54.133 52.037 0.003 0.000 0.627 766 A CB -1.071 17.931 19.000 0.004 0.000 0.815 766 A HN 0.654 nan 8.150 nan 0.000 0.443 767 S N -0.681 115.019 115.700 -0.001 0.000 2.368 767 S HA -0.148 4.324 4.470 0.004 0.000 0.225 767 S C 2.317 176.916 174.600 -0.002 0.000 1.030 767 S CA 1.940 60.138 58.200 -0.003 0.000 0.999 767 S CB -0.458 62.738 63.200 -0.006 0.000 0.844 767 S HN 0.600 nan 8.310 nan 0.000 0.459 768 S N 0.249 115.948 115.700 -0.000 0.000 2.382 768 S HA -0.115 4.357 4.470 0.004 0.000 0.228 768 S C 1.888 176.488 174.600 0.001 0.000 1.027 768 S CA 1.595 59.796 58.200 0.001 0.000 0.991 768 S CB -0.491 62.711 63.200 0.002 0.000 0.823 768 S HN 0.578 nan 8.310 nan 0.000 0.469 769 M N 2.106 121.706 119.600 0.001 0.000 2.067 769 M HA 0.001 4.483 4.480 0.004 0.000 0.260 769 M C 1.959 178.259 176.300 -0.000 0.000 1.069 769 M CA 1.894 57.195 55.300 0.001 0.000 1.117 769 M CB -0.701 31.900 32.600 0.001 0.000 1.334 769 M HN 0.237 nan 8.290 nan 0.000 0.407 770 K N -0.954 119.445 120.400 -0.001 0.000 2.074 770 K HA -0.168 4.154 4.320 0.004 0.000 0.209 770 K C 1.976 178.575 176.600 -0.001 0.000 1.048 770 K CA 1.928 58.214 56.287 -0.001 0.000 0.926 770 K CB -0.309 32.190 32.500 -0.002 0.000 0.713 770 K HN 0.388 nan 8.250 nan 0.000 0.444 771 S N 1.094 116.794 115.700 -0.001 0.000 2.402 771 S HA -0.080 4.392 4.470 0.004 0.000 0.229 771 S C 1.607 176.206 174.600 -0.001 0.000 1.021 771 S CA 0.686 58.885 58.200 -0.001 0.000 0.974 771 S CB -0.145 63.054 63.200 -0.001 0.000 0.800 771 S HN 0.313 nan 8.310 nan 0.000 0.484 772 L N 2.006 123.229 121.223 -0.000 0.000 2.027 772 L HA -0.029 4.314 4.340 0.004 0.000 0.206 772 L C 1.814 178.683 176.870 -0.001 0.000 1.074 772 L CA 1.885 56.725 54.840 -0.000 0.000 0.745 772 L CB -0.902 41.157 42.059 0.000 0.000 0.898 772 L HN 0.259 nan 8.230 nan 0.000 0.433 773 K N -0.213 120.187 120.400 -0.001 0.000 2.103 773 K HA -0.178 4.144 4.320 0.004 0.000 0.207 773 K C 1.775 178.374 176.600 -0.001 0.000 1.048 773 K CA 1.504 57.791 56.287 -0.001 0.000 0.930 773 K CB -0.159 32.340 32.500 -0.001 0.000 0.716 773 K HN 0.396 nan 8.250 nan 0.000 0.444 774 N N 0.854 119.553 118.700 -0.001 0.000 2.142 774 N HA -0.126 4.616 4.740 0.004 0.000 0.186 774 N C 1.892 177.402 175.510 0.000 0.000 1.023 774 N CA 1.088 54.138 53.050 -0.000 0.000 0.852 774 N CB -0.597 37.890 38.487 -0.000 0.000 0.998 774 N HN 0.203 nan 8.380 nan 0.000 0.424 775 C N 1.182 120.482 119.300 0.000 0.000 2.429 775 C HA -0.076 4.386 4.460 0.004 0.000 0.277 775 C C 2.830 177.821 174.990 0.001 0.000 1.262 775 C CA 0.450 59.469 59.018 0.001 0.000 1.733 775 C CB -0.976 26.765 27.740 0.001 0.000 2.010 775 C HN 0.534 nan 8.230 nan 0.000 0.483 776 Q N 1.307 121.107 119.800 -0.000 0.000 2.084 776 Q HA -0.257 4.085 4.340 0.004 0.000 0.202 776 Q C 2.260 178.259 176.000 -0.001 0.000 0.978 776 Q CA 1.820 57.623 55.803 -0.001 0.000 0.844 776 Q CB -0.290 28.447 28.738 -0.002 0.000 0.898 776 Q HN 0.698 nan 8.270 nan 0.000 0.426 777 K N 0.212 120.611 120.400 -0.001 0.000 2.057 777 K HA -0.170 4.152 4.320 0.004 0.000 0.207 777 K C 1.823 178.424 176.600 0.001 0.000 1.049 777 K CA 1.688 57.974 56.287 -0.001 0.000 0.931 777 K CB 0.044 32.544 32.500 -0.001 0.000 0.714 777 K HN 0.278 nan 8.250 nan 0.000 0.440 778 E N 0.452 120.653 120.200 0.002 0.000 2.150 778 E HA -0.193 4.159 4.350 0.004 0.000 0.193 778 E C 1.915 178.519 176.600 0.006 0.000 0.985 778 E CA 0.827 57.229 56.400 0.004 0.000 0.814 778 E CB -0.030 29.672 29.700 0.004 0.000 0.752 778 E HN 0.200 nan 8.360 nan 0.000 0.466 779 L N 0.835 122.061 121.223 0.005 0.000 2.027 779 L HA -0.099 4.243 4.340 0.004 0.000 0.206 779 L C 2.161 179.036 176.870 0.007 0.000 1.074 779 L CA 1.269 56.112 54.840 0.006 0.000 0.745 779 L CB -0.332 41.729 42.059 0.004 0.000 0.898 779 L HN 0.080 nan 8.230 nan 0.000 0.433 780 I N -0.973 119.599 120.570 0.003 0.000 2.361 780 I HA -0.226 3.946 4.170 0.004 0.000 0.251 780 I C 2.343 178.464 176.117 0.007 0.000 1.133 780 I CA 1.490 62.791 61.300 0.000 0.000 1.413 780 I CB -0.421 37.574 38.000 -0.008 0.000 1.073 780 I HN 0.278 nan 8.210 nan 0.000 0.424 781 S N -0.556 115.149 115.700 0.009 0.000 2.348 781 S HA -0.228 4.244 4.470 0.004 0.000 0.221 781 S C 2.081 176.696 174.600 0.024 0.000 1.033 781 S CA 1.939 60.148 58.200 0.015 0.000 1.010 781 S CB -0.748 62.459 63.200 0.012 0.000 0.891 781 S HN 0.675 nan 8.310 nan 0.000 0.442 782 T N 1.541 116.108 114.554 0.021 0.000 2.788 782 T HA -0.152 4.200 4.350 0.004 0.000 0.268 782 T C 1.776 176.499 174.700 0.039 0.000 1.044 782 T CA 1.515 63.630 62.100 0.026 0.000 1.139 782 T CB -0.351 68.528 68.868 0.018 0.000 0.867 782 T HN 0.425 nan 8.240 nan 0.000 0.454 783 Q N 0.096 119.919 119.800 0.039 0.000 2.167 783 Q HA -0.030 4.312 4.340 0.004 0.000 0.202 783 Q C 2.325 178.383 176.000 0.097 0.000 0.970 783 Q CA 1.700 57.536 55.803 0.056 0.000 0.855 783 Q CB -0.395 28.364 28.738 0.036 0.000 0.911 783 Q HN 0.783 nan 8.270 nan 0.000 0.438 784 I N -2.344 118.274 120.570 0.080 0.000 2.353 784 I HA -0.179 3.993 4.170 0.004 0.000 0.248 784 I C 1.697 177.925 176.117 0.185 0.000 1.119 784 I CA 1.066 62.442 61.300 0.127 0.000 1.417 784 I CB -0.482 37.555 38.000 0.061 0.000 1.078 784 I HN 0.034 nan 8.210 nan 0.000 0.421 785 L N 0.499 121.786 121.223 0.106 0.000 2.017 785 L HA -0.132 4.210 4.340 0.004 0.000 0.208 785 L C 2.694 179.603 176.870 0.065 0.000 1.073 785 L CA 1.729 56.614 54.840 0.076 0.000 0.745 785 L CB -1.767 40.318 42.059 0.042 0.000 0.894 785 L HN 0.476 nan 8.230 nan 0.000 0.432 786 Q N -0.588 119.255 119.800 0.071 0.000 2.096 786 Q HA -0.258 4.084 4.340 0.004 0.000 0.204 786 Q C 2.338 178.366 176.000 0.047 0.000 0.982 786 Q CA 1.762 57.593 55.803 0.048 0.000 0.850 786 Q CB -0.400 28.371 28.738 0.055 0.000 0.901 786 Q HN 0.473 nan 8.270 nan 0.000 0.422 787 F N 1.558 121.507 119.950 -0.003 0.000 2.171 787 F HA -0.135 4.391 4.527 -0.001 0.000 0.300 787 F C 1.859 177.658 175.800 -0.002 0.000 1.090 787 F CA 1.390 59.388 58.000 -0.002 0.000 1.293 787 F CB -0.056 38.943 39.000 -0.001 0.000 1.013 787 F HN 0.052 nan 8.300 nan 0.000 0.486 788 E N 1.068 121.135 120.200 -0.221 0.000 2.007 788 E HA -0.211 4.142 4.350 0.004 0.000 0.194 788 E C 2.523 178.961 176.600 -0.270 0.000 0.999 788 E CA 1.210 57.434 56.400 -0.293 0.000 0.811 788 E CB -0.960 28.735 29.700 -0.008 0.000 0.762 788 E HN 0.488 nan 8.360 nan 0.000 0.450 789 A N 1.818 124.555 122.820 -0.139 0.000 1.903 789 A HA -0.275 4.047 4.320 0.004 0.000 0.219 789 A C 2.181 179.681 177.584 -0.140 0.000 1.191 789 A CA 1.880 53.852 52.037 -0.108 0.000 0.638 789 A CB -0.663 18.302 19.000 -0.060 0.000 0.823 789 A HN 0.202 nan 8.150 nan 0.000 0.451 790 Q N -0.377 119.323 119.800 -0.166 0.000 2.167 790 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 790 Q C 2.000 177.869 176.000 -0.218 0.000 0.970 790 Q CA 1.488 57.198 55.803 -0.155 0.000 0.855 790 Q CB -0.309 28.361 28.738 -0.114 0.000 0.911 790 Q HN 0.838 nan 8.270 nan 0.000 0.438 791 N N -0.041 118.430 118.700 -0.382 0.000 2.270 791 N HA -0.146 4.596 4.740 0.004 0.000 0.181 791 N C 1.833 177.212 175.510 -0.218 0.000 1.016 791 N CA 0.861 53.683 53.050 -0.380 0.000 0.870 791 N CB 0.040 38.096 38.487 -0.719 0.000 0.979 791 N HN 0.168 nan 8.380 nan 0.000 0.431 792 M N 1.389 120.874 119.600 -0.192 0.000 2.254 792 M HA -0.074 4.408 4.480 0.004 0.000 0.265 792 M C 1.489 177.733 176.300 -0.094 0.000 1.066 792 M CA 1.433 56.663 55.300 -0.117 0.000 1.123 792 M CB -0.570 31.971 32.600 -0.098 0.000 1.388 792 M HN 0.040 nan 8.290 nan 0.000 0.425 793 D N -0.688 119.651 120.400 -0.101 0.000 2.084 793 D HA -0.157 4.485 4.640 0.004 0.000 0.194 793 D C 1.913 178.166 176.300 -0.079 0.000 0.990 793 D CA 2.260 56.211 54.000 -0.082 0.000 0.826 793 D CB -0.111 40.642 40.800 -0.079 0.000 0.971 793 D HN 0.303 nan 8.370 nan 0.000 0.453 794 V N -1.816 118.048 119.914 -0.084 0.000 2.759 794 V HA -0.089 4.033 4.120 0.004 0.000 0.256 794 V C 2.112 178.161 176.094 -0.075 0.000 1.080 794 V CA 1.710 63.965 62.300 -0.075 0.000 1.101 794 V CB -0.516 31.267 31.823 -0.066 0.000 0.698 794 V HN 0.056 nan 8.190 nan 0.000 0.477 795 S N 0.273 115.931 115.700 -0.070 0.000 2.377 795 S HA -0.048 4.424 4.470 0.004 0.000 0.223 795 S C 1.804 176.369 174.600 -0.057 0.000 1.030 795 S CA 1.875 60.044 58.200 -0.051 0.000 0.970 795 S CB -0.345 62.832 63.200 -0.039 0.000 0.830 795 S HN 0.593 nan 8.310 nan 0.000 0.473 796 M N 2.561 122.124 119.600 -0.062 0.000 2.108 796 M HA -0.095 4.387 4.480 0.004 0.000 0.261 796 M C 1.568 177.818 176.300 -0.083 0.000 1.066 796 M CA 1.337 56.599 55.300 -0.063 0.000 1.107 796 M CB -0.536 32.026 32.600 -0.064 0.000 1.356 796 M HN 0.086 nan 8.290 nan 0.000 0.406 797 N N 0.706 119.350 118.700 -0.093 0.000 2.069 797 N HA -0.179 4.563 4.740 0.004 0.000 0.191 797 N C 1.360 176.762 175.510 -0.181 0.000 1.031 797 N CA 1.805 54.787 53.050 -0.113 0.000 0.852 797 N CB -0.685 37.743 38.487 -0.099 0.000 1.018 797 N HN 0.413 nan 8.380 nan 0.000 0.423 798 D N 0.342 120.613 120.400 -0.216 0.000 2.108 798 D HA -0.110 4.532 4.640 0.004 0.000 0.190 798 D C 2.148 178.127 176.300 -0.536 0.000 0.995 798 D CA 0.812 54.556 54.000 -0.426 0.000 0.834 798 D CB -0.558 40.076 40.800 -0.277 0.000 0.967 798 D HN -0.036 nan 8.370 nan 0.000 0.446 799 V N 1.006 120.814 119.914 -0.178 0.000 2.282 799 V HA -0.255 3.867 4.120 0.004 0.000 0.249 799 V C 2.533 178.652 176.094 0.042 0.000 1.057 799 V CA 1.314 63.633 62.300 0.033 0.000 1.032 799 V CB -0.440 31.432 31.823 0.081 0.000 0.645 799 V HN 0.237 nan 8.190 nan 0.000 0.447 800 I N 0.541 121.090 120.570 -0.034 0.000 2.208 800 I HA -0.210 3.963 4.170 0.004 0.000 0.245 800 I C 2.600 178.737 176.117 0.034 0.000 1.097 800 I CA 1.768 63.069 61.300 0.001 0.000 1.363 800 I CB -0.936 37.029 38.000 -0.059 0.000 1.051 800 I HN 0.428 nan 8.210 nan 0.000 0.413 801 G N 0.711 109.440 108.800 -0.119 0.000 2.440 801 G HA2 -0.251 3.711 3.960 0.004 0.000 0.218 801 G HA3 -0.251 3.711 3.960 0.004 0.000 0.218 801 G C 1.412 176.312 174.900 -0.001 0.000 1.154 801 G CA 0.626 45.645 45.100 -0.135 0.000 0.767 801 G HN 0.210 nan 8.290 nan 0.000 0.552 802 F N -0.135 119.863 119.950 0.080 0.000 2.146 802 F HA 0.172 4.701 4.527 0.003 0.000 0.298 802 F C 2.215 178.065 175.800 0.084 0.000 1.096 802 F CA -0.253 57.786 58.000 0.065 0.000 1.275 802 F CB -1.147 37.887 39.000 0.056 0.000 1.008 802 F HN 0.162 nan 8.300 nan 0.000 0.480 803 F N 1.698 121.750 119.950 0.171 0.000 2.095 803 F HA -0.270 4.260 4.527 0.004 0.000 0.298 803 F C 2.176 178.016 175.800 0.066 0.000 1.104 803 F CA 1.748 59.805 58.000 0.095 0.000 1.232 803 F CB -0.527 38.506 39.000 0.055 0.000 0.987 803 F HN -0.116 nan 8.300 nan 0.000 0.475 804 N N 0.642 119.513 118.700 0.286 0.000 2.519 804 N HA -0.146 4.596 4.740 0.004 0.000 0.186 804 N C 1.544 177.084 175.510 0.051 0.000 1.062 804 N CA 1.240 54.387 53.050 0.161 0.000 0.910 804 N CB -0.325 38.247 38.487 0.143 0.000 0.958 804 N HN 0.584 nan 8.380 nan 0.000 0.445 805 E N 0.555 120.787 120.200 0.054 0.000 2.033 805 E HA 0.053 4.405 4.350 0.004 0.000 0.189 805 E C 1.683 178.262 176.600 -0.034 0.000 0.979 805 E CA 0.311 56.731 56.400 0.033 0.000 0.802 805 E CB -0.018 29.735 29.700 0.089 0.000 0.763 805 E HN 0.203 nan 8.360 nan 0.000 0.449 806 R N 0.717 121.162 120.500 -0.092 0.000 2.316 806 R HA -0.149 4.193 4.340 0.004 0.000 0.232 806 R C 1.652 177.855 176.300 -0.162 0.000 1.137 806 R CA 0.846 56.856 56.100 -0.149 0.000 1.012 806 R CB 0.046 30.203 30.300 -0.237 0.000 0.859 806 R HN 0.197 nan 8.270 nan 0.000 0.474 807 E N -0.348 119.761 120.200 -0.152 0.000 2.152 807 E HA 0.059 4.411 4.350 0.004 0.000 0.195 807 E C 1.836 178.408 176.600 -0.046 0.000 0.934 807 E CA 0.752 57.088 56.400 -0.106 0.000 0.869 807 E CB -0.279 29.367 29.700 -0.091 0.000 0.842 807 E HN 0.205 nan 8.360 nan 0.000 0.472 808 A N 2.418 125.224 122.820 -0.023 0.000 2.178 808 A HA -0.163 4.160 4.320 0.004 0.000 0.218 808 A C 1.731 179.309 177.584 -0.010 0.000 1.157 808 A CA 1.888 53.922 52.037 -0.006 0.000 0.689 808 A CB -0.342 18.663 19.000 0.008 0.000 0.787 808 A HN 0.325 nan 8.150 nan 0.000 0.465 809 D N -1.115 119.273 120.400 -0.020 0.000 2.431 809 D HA -0.041 4.601 4.640 0.004 0.000 0.227 809 D C 1.661 177.946 176.300 -0.025 0.000 1.030 809 D CA 0.405 54.394 54.000 -0.018 0.000 0.897 809 D CB -0.598 40.191 40.800 -0.018 0.000 1.058 809 D HN 0.254 nan 8.370 nan 0.000 0.500 810 L N 0.730 121.931 121.223 -0.037 0.000 2.187 810 L HA 0.019 4.361 4.340 0.004 0.000 0.213 810 L C 0.612 177.466 176.870 -0.026 0.000 1.100 810 L CA 1.353 56.170 54.840 -0.039 0.000 0.765 810 L CB -0.364 41.662 42.059 -0.056 0.000 0.904 810 L HN -0.097 nan 8.230 nan 0.000 0.437 811 K N 0.000 120.387 120.400 -0.021 0.000 2.780 811 K HA 0.000 4.322 4.320 0.004 0.000 0.191 811 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 811 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 811 K HN 0.000 nan 8.250 nan 0.000 0.543