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 2ix7_1_C DATA FIRST_RESID 763 DATA SEQUENCE ADKLRAACIR IQKTIRGWLL RKRYLCMQRA AITVQRYVRG YQARCYAKFL DATA SEQUENCE RRTKAATT 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 763 A HA 0.000 nan 4.320 nan 0.000 0.244 763 A C 0.000 177.584 177.584 0.000 0.000 1.274 763 A CA 0.000 52.038 52.037 0.001 0.000 0.836 763 A CB 0.000 19.000 19.000 0.001 0.000 0.831 764 D N -1.561 118.840 120.400 0.000 0.000 2.912 764 D HA 0.187 4.827 4.640 0.000 0.000 0.263 764 D C 0.536 176.836 176.300 -0.000 0.000 1.152 764 D CA -0.599 53.401 54.000 -0.000 0.000 0.728 764 D CB 0.297 41.097 40.800 0.000 0.000 1.337 764 D HN -0.061 nan 8.370 nan 0.000 0.435 765 K N 0.073 120.473 120.400 -0.001 0.000 2.034 765 K HA -0.139 4.181 4.320 0.000 0.000 0.214 765 K C 1.821 178.420 176.600 -0.001 0.000 1.051 765 K CA 1.760 58.047 56.287 -0.001 0.000 0.931 765 K CB -0.373 32.126 32.500 -0.002 0.000 0.715 765 K HN 0.425 nan 8.250 nan 0.000 0.446 766 L N 0.332 121.554 121.223 -0.001 0.000 2.012 766 L HA -0.212 4.128 4.340 0.000 0.000 0.210 766 L C 2.788 179.658 176.870 -0.000 0.000 1.073 766 L CA 1.361 56.201 54.840 -0.001 0.000 0.748 766 L CB -0.463 41.595 42.059 -0.001 0.000 0.891 766 L HN 0.255 nan 8.230 nan 0.000 0.431 767 R N 0.131 120.631 120.500 0.000 0.000 2.083 767 R HA -0.182 4.158 4.340 0.000 0.000 0.237 767 R C 2.363 178.664 176.300 0.001 0.000 1.137 767 R CA 1.626 57.727 56.100 0.001 0.000 0.951 767 R CB -0.255 30.046 30.300 0.001 0.000 0.851 767 R HN 0.346 nan 8.270 nan 0.000 0.434 768 A N 0.570 123.391 122.820 0.001 0.000 1.877 768 A HA -0.100 4.220 4.320 0.000 0.000 0.216 768 A C 2.385 179.969 177.584 -0.000 0.000 1.186 768 A CA 1.710 53.747 52.037 0.001 0.000 0.620 768 A CB -1.011 17.989 19.000 -0.000 0.000 0.822 768 A HN 0.544 nan 8.150 nan 0.000 0.443 769 A N -0.815 122.004 122.820 -0.001 0.000 1.892 769 A HA -0.274 4.046 4.320 0.000 0.000 0.218 769 A C 2.479 180.062 177.584 -0.002 0.000 1.188 769 A CA 2.001 54.036 52.037 -0.003 0.000 0.631 769 A CB -1.549 17.448 19.000 -0.004 0.000 0.822 769 A HN 1.026 nan 8.150 nan 0.000 0.447 770 C N -0.490 118.810 119.300 -0.001 0.000 2.429 770 C HA -0.069 4.391 4.460 0.000 0.000 0.277 770 C C 2.525 177.517 174.990 0.004 0.000 1.262 770 C CA 1.152 60.170 59.018 0.001 0.000 1.733 770 C CB -1.434 26.308 27.740 0.002 0.000 2.010 770 C HN 0.578 nan 8.230 nan 0.000 0.483 771 I N 0.512 121.084 120.570 0.004 0.000 2.315 771 I HA -0.153 4.017 4.170 0.000 0.000 0.248 771 I C 2.903 179.024 176.117 0.007 0.000 1.117 771 I CA 1.801 63.105 61.300 0.007 0.000 1.404 771 I CB -0.591 37.413 38.000 0.006 0.000 1.071 771 I HN 0.410 nan 8.210 nan 0.000 0.419 772 R N 1.394 121.897 120.500 0.004 0.000 2.096 772 R HA -0.157 4.183 4.340 0.000 0.000 0.235 772 R C 2.252 178.554 176.300 0.003 0.000 1.127 772 R CA 1.525 57.627 56.100 0.003 0.000 0.968 772 R CB -0.189 30.111 30.300 -0.001 0.000 0.861 772 R HN 0.288 nan 8.270 nan 0.000 0.440 773 I N 0.794 121.365 120.570 0.000 0.000 2.202 773 I HA -0.284 3.886 4.170 0.000 0.000 0.242 773 I C 2.370 178.494 176.117 0.012 0.000 1.091 773 I CA 1.455 62.753 61.300 -0.002 0.000 1.368 773 I CB -0.300 37.695 38.000 -0.008 0.000 1.058 773 I HN 0.328 nan 8.210 nan 0.000 0.410 774 Q N 1.063 120.873 119.800 0.017 0.000 2.135 774 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 774 Q C 2.133 178.157 176.000 0.040 0.000 0.981 774 Q CA 1.832 57.653 55.803 0.030 0.000 0.856 774 Q CB -0.275 28.478 28.738 0.024 0.000 0.902 774 Q HN 0.595 nan 8.270 nan 0.000 0.425 775 K N -0.013 120.406 120.400 0.032 0.000 2.155 775 K HA -0.015 4.305 4.320 0.000 0.000 0.203 775 K C 1.809 178.441 176.600 0.053 0.000 1.052 775 K CA 1.580 57.889 56.287 0.036 0.000 0.948 775 K CB -0.179 32.335 32.500 0.024 0.000 0.728 775 K HN -0.074 nan 8.250 nan 0.000 0.448 776 T N 1.680 116.263 114.554 0.047 0.000 2.821 776 T HA 0.019 4.369 4.350 0.000 0.000 0.267 776 T C 1.898 176.669 174.700 0.119 0.000 1.046 776 T CA 1.110 63.245 62.100 0.059 0.000 1.139 776 T CB -0.133 68.744 68.868 0.015 0.000 0.871 776 T HN 0.162 nan 8.240 nan 0.000 0.454 777 I N 0.444 121.082 120.570 0.114 0.000 2.193 777 I HA -0.105 4.065 4.170 0.000 0.000 0.240 777 I C 2.879 179.152 176.117 0.259 0.000 1.084 777 I CA 1.083 62.512 61.300 0.215 0.000 1.365 777 I CB -0.264 37.824 38.000 0.147 0.000 1.064 777 I HN 0.080 nan 8.210 nan 0.000 0.410 778 R N 0.651 121.238 120.500 0.145 0.000 2.096 778 R HA -0.184 4.156 4.340 0.000 0.000 0.240 778 R C 2.319 178.676 176.300 0.095 0.000 1.139 778 R CA 1.781 57.940 56.100 0.099 0.000 0.952 778 R CB -0.821 29.515 30.300 0.060 0.000 0.854 778 R HN 0.492 nan 8.270 nan 0.000 0.436 779 G N 0.176 109.043 108.800 0.112 0.000 2.453 779 G HA2 -0.315 3.645 3.960 0.000 0.000 0.215 779 G HA3 -0.315 3.645 3.960 0.000 0.000 0.215 779 G C 1.114 176.096 174.900 0.138 0.000 1.201 779 G CA 0.716 45.875 45.100 0.099 0.000 0.784 779 G HN 0.536 nan 8.290 nan 0.000 0.545 780 W N 1.450 122.755 121.300 0.010 0.000 2.305 780 W HA -0.140 4.520 4.660 0.000 0.000 0.308 780 W C 2.270 178.802 176.519 0.022 0.000 1.226 780 W CA 1.742 59.097 57.345 0.016 0.000 1.253 780 W CB -0.415 29.053 29.460 0.013 0.000 1.146 780 W HN 0.148 nan 8.180 nan 0.000 0.507 781 L N -0.085 121.040 121.223 -0.162 0.000 2.017 781 L HA -0.248 4.092 4.340 0.000 0.000 0.208 781 L C 2.646 179.346 176.870 -0.284 0.000 1.073 781 L CA 1.483 56.063 54.840 -0.433 0.000 0.745 781 L CB -1.049 40.912 42.059 -0.164 0.000 0.894 781 L HN 0.069 nan 8.230 nan 0.000 0.432 782 L N -0.735 120.415 121.223 -0.121 0.000 2.093 782 L HA -0.194 4.146 4.340 0.000 0.000 0.208 782 L C 2.805 179.651 176.870 -0.040 0.000 1.085 782 L CA 0.728 55.528 54.840 -0.067 0.000 0.755 782 L CB -0.367 41.672 42.059 -0.033 0.000 0.904 782 L HN 0.215 nan 8.230 nan 0.000 0.435 783 R N 1.015 121.488 120.500 -0.045 0.000 2.080 783 R HA -0.217 4.123 4.340 0.000 0.000 0.236 783 R C 2.224 178.520 176.300 -0.005 0.000 1.137 783 R CA 1.891 58.000 56.100 0.015 0.000 0.943 783 R CB -0.455 29.866 30.300 0.034 0.000 0.846 783 R HN 0.140 nan 8.270 nan 0.000 0.431 784 K N -0.418 119.874 120.400 -0.180 0.000 2.044 784 K HA -0.255 4.065 4.320 0.000 0.000 0.210 784 K C 2.177 178.697 176.600 -0.133 0.000 1.049 784 K CA 2.014 58.168 56.287 -0.221 0.000 0.927 784 K CB -0.218 31.972 32.500 -0.516 0.000 0.713 784 K HN 0.035 nan 8.250 nan 0.000 0.443 785 R N -0.074 120.351 120.500 -0.125 0.000 2.081 785 R HA -0.180 4.160 4.340 0.000 0.000 0.235 785 R C 2.130 178.428 176.300 -0.003 0.000 1.131 785 R CA 1.751 57.810 56.100 -0.069 0.000 0.960 785 R CB -1.087 29.177 30.300 -0.061 0.000 0.856 785 R HN 0.397 nan 8.270 nan 0.000 0.436 786 Y N 0.728 120.982 120.300 -0.076 0.000 2.089 786 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 786 Y C 1.819 177.696 175.900 -0.038 0.000 1.139 786 Y CA 2.145 60.216 58.100 -0.048 0.000 1.123 786 Y CB -0.469 37.968 38.460 -0.039 0.000 0.980 786 Y HN 0.066 nan 8.280 nan 0.000 0.493 787 L N -0.777 120.408 121.223 -0.063 0.000 2.043 787 L HA -0.328 4.012 4.340 0.000 0.000 0.212 787 L C 2.911 179.677 176.870 -0.173 0.000 1.075 787 L CA 1.577 56.331 54.840 -0.144 0.000 0.752 787 L CB -1.028 41.024 42.059 -0.011 0.000 0.891 787 L HN 0.513 nan 8.230 nan 0.000 0.432 788 C N 0.229 119.456 119.300 -0.121 0.000 2.429 788 C HA -0.183 4.277 4.460 0.000 0.000 0.277 788 C C 2.896 177.812 174.990 -0.124 0.000 1.262 788 C CA 0.786 59.743 59.018 -0.100 0.000 1.733 788 C CB -0.482 27.211 27.740 -0.078 0.000 2.010 788 C HN 0.460 nan 8.230 nan 0.000 0.483 789 M N 0.046 119.552 119.600 -0.156 0.000 2.213 789 M HA -0.180 4.300 4.480 0.000 0.000 0.263 789 M C 2.378 178.561 176.300 -0.195 0.000 1.062 789 M CA 1.763 56.974 55.300 -0.149 0.000 1.105 789 M CB -0.651 31.873 32.600 -0.127 0.000 1.385 789 M HN 0.600 nan 8.290 nan 0.000 0.417 790 Q N 0.578 120.186 119.800 -0.319 0.000 2.016 790 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 790 Q C 2.051 177.959 176.000 -0.154 0.000 0.978 790 Q CA 1.509 57.132 55.803 -0.300 0.000 0.833 790 Q CB 0.106 28.581 28.738 -0.439 0.000 0.895 790 Q HN 0.435 nan 8.270 nan 0.000 0.427 791 R N -0.185 120.240 120.500 -0.125 0.000 2.091 791 R HA -0.130 4.210 4.340 0.000 0.000 0.238 791 R C 2.311 178.585 176.300 -0.043 0.000 1.136 791 R CA 1.180 57.240 56.100 -0.065 0.000 0.959 791 R CB -0.418 29.852 30.300 -0.050 0.000 0.856 791 R HN 0.278 nan 8.270 nan 0.000 0.437 792 A N 1.334 124.122 122.820 -0.053 0.000 1.933 792 A HA -0.109 4.211 4.320 0.000 0.000 0.218 792 A C 2.387 179.959 177.584 -0.019 0.000 1.175 792 A CA 1.651 53.669 52.037 -0.032 0.000 0.628 792 A CB -0.597 18.378 19.000 -0.042 0.000 0.814 792 A HN 0.404 nan 8.150 nan 0.000 0.444 793 A N 0.061 122.858 122.820 -0.039 0.000 1.877 793 A HA -0.094 4.226 4.320 0.000 0.000 0.216 793 A C 2.120 179.704 177.584 0.000 0.000 1.186 793 A CA 1.545 53.568 52.037 -0.023 0.000 0.620 793 A CB -0.633 18.340 19.000 -0.044 0.000 0.822 793 A HN 0.487 nan 8.150 nan 0.000 0.443 794 I N -0.411 120.154 120.570 -0.009 0.000 2.286 794 I HA -0.235 3.935 4.170 0.000 0.000 0.248 794 I C 2.559 178.700 176.117 0.040 0.000 1.115 794 I CA 1.737 63.041 61.300 0.006 0.000 1.392 794 I CB -0.571 37.423 38.000 -0.010 0.000 1.065 794 I HN 0.271 nan 8.210 nan 0.000 0.418 795 T N 0.354 114.943 114.554 0.057 0.000 2.708 795 T HA -0.123 4.227 4.350 0.000 0.000 0.266 795 T C 2.007 176.837 174.700 0.216 0.000 1.037 795 T CA 1.255 63.437 62.100 0.136 0.000 1.146 795 T CB -0.244 68.694 68.868 0.118 0.000 0.865 795 T HN 0.105 nan 8.240 nan 0.000 0.435 796 V N 1.543 121.530 119.914 0.121 0.000 2.407 796 V HA -0.204 3.917 4.120 0.000 0.000 0.248 796 V C 2.562 178.744 176.094 0.147 0.000 1.055 796 V CA 1.648 64.020 62.300 0.120 0.000 1.049 796 V CB -0.677 31.174 31.823 0.046 0.000 0.662 796 V HN 0.522 nan 8.190 nan 0.000 0.455 797 Q N 0.088 119.946 119.800 0.095 0.000 2.124 797 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 797 Q C 2.421 178.465 176.000 0.073 0.000 0.977 797 Q CA 1.799 57.646 55.803 0.073 0.000 0.850 797 Q CB -0.297 28.462 28.738 0.035 0.000 0.901 797 Q HN 0.733 nan 8.270 nan 0.000 0.429 798 R N -0.704 119.832 120.500 0.060 0.000 2.115 798 R HA -0.124 4.216 4.340 0.000 0.000 0.226 798 R C 1.384 177.670 176.300 -0.023 0.000 1.100 798 R CA 1.326 57.414 56.100 -0.019 0.000 0.980 798 R CB -0.505 29.738 30.300 -0.096 0.000 0.875 798 R HN 0.240 nan 8.270 nan 0.000 0.445 799 Y N 1.322 121.653 120.300 0.053 0.000 2.263 799 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 799 Y C 2.534 178.535 175.900 0.169 0.000 1.130 799 Y CA 1.060 59.212 58.100 0.086 0.000 1.179 799 Y CB 0.008 38.505 38.460 0.060 0.000 0.998 799 Y HN -0.166 nan 8.280 nan 0.000 0.532 800 V N 0.167 120.268 119.914 0.312 0.000 2.261 800 V HA -0.311 3.809 4.120 0.000 0.000 0.246 800 V C 2.291 178.476 176.094 0.151 0.000 1.047 800 V CA 1.948 64.451 62.300 0.338 0.000 1.015 800 V CB -0.462 31.489 31.823 0.213 0.000 0.642 800 V HN 0.334 nan 8.190 nan 0.000 0.446 801 R N -0.061 120.474 120.500 0.059 0.000 2.120 801 R HA -0.119 4.221 4.340 0.000 0.000 0.234 801 R C 2.408 178.683 176.300 -0.042 0.000 1.123 801 R CA 1.411 57.495 56.100 -0.027 0.000 0.975 801 R CB -0.786 29.499 30.300 -0.025 0.000 0.866 801 R HN 0.615 nan 8.270 nan 0.000 0.446 802 G N 0.658 109.465 108.800 0.012 0.000 2.404 802 G HA2 -0.316 3.644 3.960 0.000 0.000 0.215 802 G HA3 -0.316 3.644 3.960 0.000 0.000 0.215 802 G C 1.342 176.273 174.900 0.053 0.000 1.174 802 G CA 0.888 45.997 45.100 0.015 0.000 0.780 802 G HN 0.515 nan 8.290 nan 0.000 0.537 803 Y N 0.754 121.091 120.300 0.061 0.000 2.263 803 Y HA 0.084 4.634 4.550 0.000 0.000 0.292 803 Y C 2.680 178.616 175.900 0.059 0.000 1.130 803 Y CA 1.596 59.737 58.100 0.067 0.000 1.179 803 Y CB -0.343 38.164 38.460 0.079 0.000 0.998 803 Y HN 0.277 nan 8.280 nan 0.000 0.532 804 Q N 0.886 120.104 119.800 -0.969 0.000 2.119 804 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 804 Q C 2.591 178.435 176.000 -0.259 0.000 0.972 804 Q CA 1.307 56.657 55.803 -0.754 0.000 0.847 804 Q CB -0.320 28.069 28.738 -0.583 0.000 0.903 804 Q HN 0.668 nan 8.270 nan 0.000 0.433 805 A N 1.504 124.234 122.820 -0.151 0.000 1.902 805 A HA -0.196 4.124 4.320 0.000 0.000 0.217 805 A C 2.035 179.651 177.584 0.054 0.000 1.181 805 A CA 1.277 53.309 52.037 -0.010 0.000 0.623 805 A CB -0.373 18.622 19.000 -0.009 0.000 0.818 805 A HN 0.196 nan 8.150 nan 0.000 0.443 806 R N -1.160 119.355 120.500 0.025 0.000 2.092 806 R HA -0.114 4.226 4.340 0.000 0.000 0.231 806 R C 2.215 178.559 176.300 0.074 0.000 1.119 806 R CA 1.406 57.542 56.100 0.060 0.000 0.970 806 R CB -0.654 29.694 30.300 0.079 0.000 0.864 806 R HN 0.619 nan 8.270 nan 0.000 0.440 807 C N -0.541 118.794 119.300 0.060 0.000 2.446 807 C HA -0.120 4.340 4.460 0.000 0.000 0.277 807 C C 2.407 177.480 174.990 0.137 0.000 1.275 807 C CA 0.269 59.340 59.018 0.087 0.000 1.727 807 C CB -0.893 26.875 27.740 0.047 0.000 2.010 807 C HN 0.484 nan 8.230 nan 0.000 0.486 808 Y N 2.171 122.472 120.300 0.001 0.000 2.181 808 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 808 Y C 2.482 178.463 175.900 0.134 0.000 1.146 808 Y CA 1.438 59.568 58.100 0.050 0.000 1.164 808 Y CB -0.726 37.727 38.460 -0.010 0.000 0.982 808 Y HN 0.242 nan 8.280 nan 0.000 0.515 809 A N 0.120 122.974 122.820 0.057 0.000 1.933 809 A HA -0.207 4.113 4.320 0.000 0.000 0.218 809 A C 2.332 179.890 177.584 -0.043 0.000 1.175 809 A CA 1.814 53.831 52.037 -0.032 0.000 0.628 809 A CB -0.727 18.288 19.000 0.025 0.000 0.814 809 A HN 0.501 nan 8.150 nan 0.000 0.444 810 K N -1.382 119.029 120.400 0.018 0.000 2.057 810 K HA -0.169 4.151 4.320 0.000 0.000 0.207 810 K C 1.805 178.409 176.600 0.006 0.000 1.049 810 K CA 1.620 57.918 56.287 0.019 0.000 0.931 810 K CB -0.339 32.196 32.500 0.058 0.000 0.714 810 K HN 0.423 nan 8.250 nan 0.000 0.440 811 F N 1.909 121.784 119.950 -0.125 0.000 2.095 811 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 811 F C 1.681 177.362 175.800 -0.198 0.000 1.104 811 F CA 1.461 59.373 58.000 -0.148 0.000 1.232 811 F CB -0.285 38.611 39.000 -0.172 0.000 0.987 811 F HN -0.036 nan 8.300 nan 0.000 0.475 812 L N -0.130 120.892 121.223 -0.335 0.000 2.017 812 L HA -0.214 4.126 4.340 0.000 0.000 0.208 812 L C 2.735 179.423 176.870 -0.303 0.000 1.073 812 L CA 1.558 56.158 54.840 -0.399 0.000 0.745 812 L CB -0.762 41.123 42.059 -0.290 0.000 0.894 812 L HN 0.061 nan 8.230 nan 0.000 0.432 813 R N -0.251 120.130 120.500 -0.198 0.000 2.091 813 R HA -0.202 4.138 4.340 0.000 0.000 0.238 813 R C 2.508 178.710 176.300 -0.163 0.000 1.136 813 R CA 1.568 57.584 56.100 -0.140 0.000 0.959 813 R CB -0.270 29.980 30.300 -0.084 0.000 0.856 813 R HN 0.263 nan 8.270 nan 0.000 0.437 814 R N 0.199 120.579 120.500 -0.200 0.000 2.081 814 R HA -0.121 4.219 4.340 0.000 0.000 0.235 814 R C 2.021 178.175 176.300 -0.243 0.000 1.131 814 R CA 2.051 58.037 56.100 -0.191 0.000 0.960 814 R CB -0.218 29.978 30.300 -0.173 0.000 0.856 814 R HN 0.342 nan 8.270 nan 0.000 0.436 815 T N -1.980 112.341 114.554 -0.388 0.000 3.067 815 T HA 0.014 4.364 4.350 0.000 0.000 0.261 815 T C 1.761 176.331 174.700 -0.218 0.000 1.110 815 T CA 0.719 62.614 62.100 -0.342 0.000 1.113 815 T CB 0.036 68.592 68.868 -0.521 0.000 0.917 815 T HN 0.246 nan 8.240 nan 0.000 0.499 816 K N 1.307 121.589 120.400 -0.196 0.000 2.057 816 K HA 0.103 4.424 4.320 0.000 0.000 0.206 816 K C 2.581 179.123 176.600 -0.096 0.000 1.050 816 K CA 1.086 57.297 56.287 -0.128 0.000 0.935 816 K CB -0.641 31.793 32.500 -0.110 0.000 0.715 816 K HN 0.376 nan 8.250 nan 0.000 0.439 817 A N 0.974 123.736 122.820 -0.096 0.000 1.978 817 A HA -0.116 4.204 4.320 0.000 0.000 0.220 817 A C 2.205 179.751 177.584 -0.065 0.000 1.170 817 A CA 1.898 53.893 52.037 -0.070 0.000 0.636 817 A CB -0.647 18.313 19.000 -0.066 0.000 0.810 817 A HN 0.488 nan 8.150 nan 0.000 0.448 818 A N -1.162 121.611 122.820 -0.079 0.000 2.169 818 A HA 0.232 4.552 4.320 0.000 0.000 0.212 818 A C 1.147 178.697 177.584 -0.057 0.000 1.153 818 A CA 0.835 52.833 52.037 -0.065 0.000 0.756 818 A CB -0.620 18.335 19.000 -0.075 0.000 0.813 818 A HN 0.309 nan 8.150 nan 0.000 0.471 819 T N 2.295 116.810 114.554 -0.064 0.000 2.799 819 T HA 0.371 4.721 4.350 0.000 0.000 0.296 819 T C 0.669 175.347 174.700 -0.037 0.000 0.947 819 T CA 0.646 62.716 62.100 -0.051 0.000 1.141 819 T CB 0.469 69.304 68.868 -0.056 0.000 0.891 819 T HN 0.580 nan 8.240 nan 0.000 0.533 820 T N 0.000 114.537 114.554 -0.029 0.000 3.816 820 T HA 0.000 4.350 4.350 0.000 0.000 0.228 820 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 820 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 820 T HN 0.000 nan 8.240 nan 0.000 0.658