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 1ldd_1_B DATA FIRST_RESID 773 DATA SEQUENCE KYELTLQRSL PFIEGMLTNL GAMKLHKIHS FLKITVPKDW GYNRITLQQL DATA SEQUENCE EGYLNTLADE GRLKYIANGS YEIV 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 773 K HA 0.000 nan 4.320 nan 0.000 0.000 773 K C 0.000 176.546 176.600 -0.090 0.000 0.000 773 K CA 0.000 56.163 56.287 -0.206 0.000 0.000 773 K CB 0.000 32.277 32.500 -0.371 0.000 0.000 774 Y N 0.124 120.381 120.300 -0.073 0.000 2.587 774 Y HA 0.475 5.026 4.550 0.000 0.000 0.337 774 Y C 0.712 176.555 175.900 -0.095 0.000 1.065 774 Y CA -1.323 56.736 58.100 -0.067 0.000 1.126 774 Y CB 1.101 39.532 38.460 -0.048 0.000 1.279 774 Y HN -0.147 nan 8.280 nan 0.000 0.489 775 E N 0.732 120.992 120.200 0.100 0.000 2.265 775 E HA -0.125 4.225 4.350 0.000 0.000 0.196 775 E C 1.673 178.186 176.600 -0.145 0.000 0.996 775 E CA 1.035 57.401 56.400 -0.056 0.000 0.832 775 E CB 0.025 29.725 29.700 -0.001 0.000 0.756 775 E HN 0.697 nan 8.360 nan 0.000 0.491 776 L N 0.364 121.449 121.223 -0.229 0.000 2.072 776 L HA -0.131 4.209 4.340 0.000 0.000 0.205 776 L C 2.510 179.230 176.870 -0.250 0.000 1.079 776 L CA 1.124 55.784 54.840 -0.301 0.000 0.752 776 L CB -0.543 41.230 42.059 -0.476 0.000 0.906 776 L HN 0.112 nan 8.230 nan 0.000 0.436 777 T N 0.449 114.880 114.554 -0.204 0.000 2.746 777 T HA -0.133 4.218 4.350 0.000 0.000 0.267 777 T C 1.997 176.700 174.700 0.005 0.000 1.039 777 T CA 1.192 63.285 62.100 -0.012 0.000 1.142 777 T CB -0.194 68.781 68.868 0.177 0.000 0.866 777 T HN 0.171 nan 8.240 nan 0.000 0.444 778 L N 0.720 121.864 121.223 -0.130 0.000 2.056 778 L HA -0.118 4.222 4.340 0.000 0.000 0.207 778 L C 2.886 179.555 176.870 -0.335 0.000 1.078 778 L CA 1.328 55.944 54.840 -0.374 0.000 0.749 778 L CB -0.540 40.968 42.059 -0.918 0.000 0.901 778 L HN 0.307 nan 8.230 nan 0.000 0.433 779 Q N 0.355 120.018 119.800 -0.229 0.000 2.061 779 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 779 Q C 2.351 178.350 176.000 -0.001 0.000 0.984 779 Q CA 1.643 57.418 55.803 -0.046 0.000 0.846 779 Q CB 0.041 28.741 28.738 -0.063 0.000 0.902 779 Q HN 0.365 nan 8.270 nan 0.000 0.421 780 R N -0.117 120.352 120.500 -0.051 0.000 2.148 780 R HA -0.071 4.269 4.340 0.000 0.000 0.227 780 R C 2.317 178.756 176.300 0.232 0.000 1.103 780 R CA 1.381 57.455 56.100 -0.044 0.000 0.983 780 R CB 0.007 30.169 30.300 -0.230 0.000 0.874 780 R HN 0.344 nan 8.270 nan 0.000 0.451 781 S N 0.121 115.979 115.700 0.263 0.000 2.548 781 S HA 0.044 4.514 4.470 0.000 0.000 0.215 781 S C 1.814 176.643 174.600 0.381 0.000 0.976 781 S CA -0.113 58.337 58.200 0.417 0.000 0.908 781 S CB -0.027 63.310 63.200 0.227 0.000 0.781 781 S HN 0.254 nan 8.310 nan 0.000 0.519 782 L N 1.910 123.298 121.223 0.276 0.000 2.043 782 L HA -0.042 4.299 4.340 0.000 0.000 0.212 782 L C -0.957 175.991 176.870 0.130 0.000 1.075 782 L CA 1.809 56.796 54.840 0.244 0.000 0.752 782 L CB -1.256 40.936 42.059 0.221 0.000 0.891 782 L HN 0.266 nan 8.230 nan 0.000 0.432 783 P HA -0.153 nan 4.420 nan 0.000 0.218 783 P C 1.238 178.391 177.300 -0.245 0.000 1.149 783 P CA 1.508 64.505 63.100 -0.172 0.000 0.817 783 P CB -0.037 31.457 31.700 -0.342 0.000 0.785 784 F N -1.319 118.681 119.950 0.083 0.000 2.206 784 F HA -0.026 4.501 4.527 0.000 0.000 0.298 784 F C 2.264 178.117 175.800 0.090 0.000 1.090 784 F CA 0.805 58.844 58.000 0.065 0.000 1.323 784 F CB -1.158 37.844 39.000 0.004 0.000 1.028 784 F HN -0.185 nan 8.300 nan 0.000 0.492 785 I N 0.199 120.914 120.570 0.241 0.000 2.226 785 I HA -0.261 3.910 4.170 0.000 0.000 0.245 785 I C 2.201 178.392 176.117 0.123 0.000 1.100 785 I CA 1.531 62.939 61.300 0.180 0.000 1.374 785 I CB -0.448 37.656 38.000 0.173 0.000 1.057 785 I HN 0.202 nan 8.210 nan 0.000 0.413 786 E N 0.700 120.950 120.200 0.083 0.000 2.047 786 E HA -0.149 4.201 4.350 0.000 0.000 0.191 786 E C 2.316 178.940 176.600 0.040 0.000 0.987 786 E CA 1.199 57.626 56.400 0.045 0.000 0.799 786 E CB -0.367 29.342 29.700 0.015 0.000 0.752 786 E HN 0.584 nan 8.360 nan 0.000 0.449 787 G N 1.639 110.460 108.800 0.035 0.000 2.421 787 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 787 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 787 G C 1.553 176.505 174.900 0.086 0.000 1.171 787 G CA 0.930 46.056 45.100 0.044 0.000 0.775 787 G HN 0.131 nan 8.290 nan 0.000 0.543 788 M N 0.020 119.710 119.600 0.150 0.000 2.065 788 M HA -0.031 4.449 4.480 0.000 0.000 0.259 788 M C 2.519 178.833 176.300 0.022 0.000 1.071 788 M CA 1.561 56.940 55.300 0.131 0.000 1.109 788 M CB -0.258 32.483 32.600 0.235 0.000 1.313 788 M HN 0.209 nan 8.290 nan 0.000 0.408 789 L N -0.692 120.556 121.223 0.042 0.000 2.131 789 L HA -0.183 4.157 4.340 0.000 0.000 0.210 789 L C 2.292 179.168 176.870 0.010 0.000 1.092 789 L CA 1.387 56.240 54.840 0.022 0.000 0.759 789 L CB -1.011 41.077 42.059 0.048 0.000 0.903 789 L HN 0.402 nan 8.230 nan 0.000 0.435 790 T N -0.614 113.950 114.554 0.017 0.000 2.777 790 T HA -0.093 4.257 4.350 0.000 0.000 0.266 790 T C 1.739 176.439 174.700 -0.000 0.000 1.040 790 T CA 1.184 63.289 62.100 0.009 0.000 1.141 790 T CB -0.130 68.744 68.868 0.010 0.000 0.868 790 T HN 0.307 nan 8.240 nan 0.000 0.444 791 N N 1.161 119.862 118.700 0.001 0.000 2.171 791 N HA 0.087 4.827 4.740 0.000 0.000 0.184 791 N C 1.633 177.122 175.510 -0.034 0.000 1.021 791 N CA 0.864 53.908 53.050 -0.010 0.000 0.854 791 N CB -0.164 38.324 38.487 0.001 0.000 0.994 791 N HN 0.353 nan 8.380 nan 0.000 0.426 792 L N -0.455 120.734 121.223 -0.057 0.000 2.616 792 L HA 0.291 4.632 4.340 0.000 0.000 0.229 792 L C 1.090 177.925 176.870 -0.057 0.000 1.110 792 L CA -0.021 54.773 54.840 -0.078 0.000 0.884 792 L CB -0.174 41.799 42.059 -0.143 0.000 1.115 792 L HN 0.130 nan 8.230 nan 0.000 0.481 793 G N 0.628 109.406 108.800 -0.038 0.000 2.660 793 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 793 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 793 G C -0.093 174.792 174.900 -0.025 0.000 1.345 793 G CA -0.523 44.560 45.100 -0.028 0.000 0.877 793 G HN 0.368 nan 8.290 nan 0.000 0.549 794 A N -0.338 122.467 122.820 -0.024 0.000 2.540 794 A HA 0.572 4.893 4.320 0.000 0.000 0.239 794 A C 0.662 178.233 177.584 -0.022 0.000 1.061 794 A CA 1.363 53.389 52.037 -0.018 0.000 0.758 794 A CB -0.123 18.848 19.000 -0.050 0.000 0.991 794 A HN 1.060 nan 8.150 nan 0.000 0.502 795 M N 1.762 121.370 119.600 0.014 0.000 2.572 795 M HA 0.347 4.827 4.480 0.000 0.000 0.299 795 M C -0.252 176.084 176.300 0.059 0.000 1.205 795 M CA -0.484 54.816 55.300 0.000 0.000 0.876 795 M CB 2.456 35.044 32.600 -0.021 0.000 1.728 795 M HN 0.638 nan 8.290 nan 0.000 0.458 796 K N 1.294 121.692 120.400 -0.004 0.000 2.154 796 K HA 0.232 4.552 4.320 0.000 0.000 0.264 796 K C 0.793 177.438 176.600 0.076 0.000 1.008 796 K CA -0.566 55.752 56.287 0.052 0.000 0.937 796 K CB 1.036 33.544 32.500 0.014 0.000 1.002 796 K HN 0.551 nan 8.250 nan 0.000 0.469 797 L N 3.915 125.293 121.223 0.258 0.000 1.997 797 L HA -0.269 4.071 4.340 0.000 0.000 0.216 797 L C 2.556 179.535 176.870 0.182 0.000 1.074 797 L CA 2.245 57.234 54.840 0.248 0.000 0.763 797 L CB -1.138 41.109 42.059 0.314 0.000 0.890 797 L HN 0.873 nan 8.230 nan 0.000 0.434 798 H N -0.593 118.576 119.070 0.166 0.000 2.421 798 H HA -0.124 4.432 4.556 0.000 0.000 0.298 798 H C 1.770 177.215 175.328 0.195 0.000 1.087 798 H CA 1.000 57.153 56.048 0.175 0.000 1.330 798 H CB -0.296 29.545 29.762 0.131 0.000 1.388 798 H HN 0.279 nan 8.280 nan 0.000 0.526 799 K N 1.050 121.193 120.400 -0.427 0.000 2.062 799 K HA 0.045 4.366 4.320 0.000 0.000 0.205 799 K C 2.586 179.200 176.600 0.024 0.000 1.051 799 K CA 0.640 56.807 56.287 -0.201 0.000 0.941 799 K CB -0.245 32.077 32.500 -0.295 0.000 0.719 799 K HN 0.380 nan 8.250 nan 0.000 0.440 800 I N 0.355 120.958 120.570 0.055 0.000 2.226 800 I HA -0.301 3.869 4.170 0.000 0.000 0.245 800 I C 2.521 178.761 176.117 0.204 0.000 1.100 800 I CA 1.294 62.675 61.300 0.136 0.000 1.374 800 I CB -0.333 37.736 38.000 0.116 0.000 1.057 800 I HN 0.203 nan 8.210 nan 0.000 0.413 801 H N 0.894 120.044 119.070 0.134 0.000 2.293 801 H HA -0.133 4.423 4.556 0.000 0.000 0.300 801 H C 2.438 177.875 175.328 0.183 0.000 1.082 801 H CA 2.066 58.237 56.048 0.206 0.000 1.308 801 H CB -0.105 29.789 29.762 0.220 0.000 1.375 801 H HN 0.118 nan 8.280 nan 0.000 0.495 802 S N -0.315 115.477 115.700 0.153 0.000 2.368 802 S HA -0.143 4.327 4.470 0.000 0.000 0.225 802 S C 1.944 176.584 174.600 0.066 0.000 1.030 802 S CA 1.147 59.393 58.200 0.076 0.000 0.999 802 S CB -0.534 62.748 63.200 0.136 0.000 0.844 802 S HN 0.401 nan 8.310 nan 0.000 0.459 803 F N 1.976 121.893 119.950 -0.054 0.000 2.186 803 F HA -0.017 4.510 4.527 0.000 0.000 0.299 803 F C 1.640 177.347 175.800 -0.156 0.000 1.090 803 F CA 0.729 58.683 58.000 -0.076 0.000 1.307 803 F CB -0.440 38.534 39.000 -0.044 0.000 1.019 803 F HN 0.070 nan 8.300 nan 0.000 0.489 804 L N 0.427 121.514 121.223 -0.228 0.000 2.083 804 L HA -0.198 4.142 4.340 0.000 0.000 0.209 804 L C 2.246 178.769 176.870 -0.579 0.000 1.083 804 L CA 1.616 56.100 54.840 -0.593 0.000 0.752 804 L CB -1.084 40.354 42.059 -1.035 0.000 0.899 804 L HN 0.031 nan 8.230 nan 0.000 0.433 805 K N -0.229 119.985 120.400 -0.309 0.000 2.211 805 K HA -0.132 4.188 4.320 0.000 0.000 0.204 805 K C 1.875 178.363 176.600 -0.186 0.000 1.047 805 K CA 1.728 57.943 56.287 -0.120 0.000 0.935 805 K CB -0.211 32.242 32.500 -0.078 0.000 0.728 805 K HN 0.504 nan 8.250 nan 0.000 0.452 806 I N -2.605 117.801 120.570 -0.273 0.000 3.526 806 I HA -0.005 4.165 4.170 0.000 0.000 0.294 806 I C 2.074 177.950 176.117 -0.402 0.000 1.229 806 I CA 0.652 61.782 61.300 -0.282 0.000 1.408 806 I CB -0.239 37.627 38.000 -0.223 0.000 1.127 806 I HN -0.062 nan 8.210 nan 0.000 0.439 807 T N -0.374 113.831 114.554 -0.582 0.000 3.031 807 T HA 0.221 4.571 4.350 0.000 0.000 0.254 807 T C 0.887 175.143 174.700 -0.740 0.000 1.060 807 T CA 0.064 61.789 62.100 -0.625 0.000 1.135 807 T CB -0.641 67.775 68.868 -0.754 0.000 0.896 807 T HN 0.086 nan 8.240 nan 0.000 0.472 808 V N 5.416 124.870 119.914 -0.767 0.000 2.508 808 V HA 0.264 4.384 4.120 0.000 0.000 0.281 808 V C -1.984 173.744 176.094 -0.611 0.000 1.041 808 V CA -2.046 59.734 62.300 -0.867 0.000 1.016 808 V CB 0.463 31.976 31.823 -0.515 0.000 0.984 808 V HN 0.402 nan 8.190 nan 0.000 0.478 809 P HA 0.006 nan 4.420 nan 0.000 0.260 809 P C 0.601 177.640 177.300 -0.435 0.000 1.172 809 P CA 0.159 62.843 63.100 -0.694 0.000 0.760 809 P CB 0.629 31.634 31.700 -1.158 0.000 0.773 810 K N 2.283 122.516 120.400 -0.278 0.000 2.127 810 K HA -0.213 4.108 4.320 0.000 0.000 0.208 810 K C 1.059 177.616 176.600 -0.070 0.000 1.047 810 K CA 2.267 58.472 56.287 -0.136 0.000 0.927 810 K CB -0.294 32.140 32.500 -0.109 0.000 0.716 810 K HN 0.502 nan 8.250 nan 0.000 0.450 811 D N -0.685 119.644 120.400 -0.118 0.000 2.218 811 D HA -0.165 4.475 4.640 0.000 0.000 0.204 811 D C 1.127 177.566 176.300 0.232 0.000 0.976 811 D CA 0.788 54.800 54.000 0.021 0.000 0.853 811 D CB -0.078 40.726 40.800 0.006 0.000 0.939 811 D HN 0.315 nan 8.370 nan 0.000 0.481 812 W N 0.900 122.197 121.300 -0.005 0.000 3.139 812 W HA 0.418 5.078 4.660 0.001 0.000 0.260 812 W C 1.623 178.170 176.519 0.047 0.000 1.312 812 W CA 0.675 58.027 57.345 0.012 0.000 1.606 812 W CB -0.712 28.747 29.460 -0.001 0.000 1.118 812 W HN 0.108 nan 8.180 nan 0.000 0.675 813 G N -0.007 108.936 108.800 0.237 0.000 2.554 813 G HA2 -0.411 3.550 3.960 0.000 0.000 0.253 813 G HA3 -0.411 3.550 3.960 0.000 0.000 0.253 813 G C 0.233 175.253 174.900 0.200 0.000 1.172 813 G CA 1.075 46.277 45.100 0.170 0.000 0.950 813 G HN 0.423 nan 8.290 nan 0.000 0.557 814 Y N -0.625 119.714 120.300 0.064 0.000 3.292 814 Y HA -0.300 4.250 4.550 0.000 0.000 0.425 814 Y C 1.865 177.767 175.900 0.003 0.000 1.369 814 Y CA 2.565 60.683 58.100 0.029 0.000 2.058 814 Y CB -1.585 36.860 38.460 -0.026 0.000 0.895 814 Y HN 0.642 nan 8.280 nan 0.000 0.449 815 N N 0.710 119.414 118.700 0.006 0.000 2.348 815 N HA -0.107 4.633 4.740 0.000 0.000 0.185 815 N C 1.296 176.749 175.510 -0.095 0.000 1.019 815 N CA 1.779 54.808 53.050 -0.036 0.000 0.880 815 N CB -0.255 38.228 38.487 -0.006 0.000 0.965 815 N HN 0.555 nan 8.380 nan 0.000 0.437 816 R N -0.163 120.265 120.500 -0.121 0.000 2.280 816 R HA 0.243 4.583 4.340 0.000 0.000 0.195 816 R C 0.042 176.239 176.300 -0.173 0.000 0.935 816 R CA -0.003 56.021 56.100 -0.127 0.000 1.033 816 R CB 0.294 30.519 30.300 -0.125 0.000 0.964 816 R HN 0.218 nan 8.270 nan 0.000 0.489 817 I N 1.281 121.670 120.570 -0.301 0.000 2.529 817 I HA -0.025 4.145 4.170 0.000 0.000 0.284 817 I C 0.840 176.883 176.117 -0.124 0.000 1.082 817 I CA 0.256 61.369 61.300 -0.312 0.000 1.406 817 I CB 1.323 38.934 38.000 -0.649 0.000 1.405 817 I HN -0.064 nan 8.210 nan 0.000 0.548 818 T N 5.124 119.629 114.554 -0.082 0.000 2.927 818 T HA 0.302 4.652 4.350 0.000 0.000 0.281 818 T C 1.038 175.610 174.700 -0.213 0.000 0.998 818 T CA -0.862 61.198 62.100 -0.067 0.000 1.019 818 T CB 1.031 69.861 68.868 -0.063 0.000 1.061 818 T HN 0.455 nan 8.240 nan 0.000 0.518 819 L N 2.177 123.178 121.223 -0.368 0.000 2.201 819 L HA 0.056 4.396 4.340 0.000 0.000 0.212 819 L C 2.405 179.172 176.870 -0.172 0.000 1.105 819 L CA 1.645 56.199 54.840 -0.476 0.000 0.775 819 L CB -1.714 40.116 42.059 -0.382 0.000 0.913 819 L HN 0.849 nan 8.230 nan 0.000 0.440 820 Q N -0.295 119.447 119.800 -0.096 0.000 2.245 820 Q HA -0.152 4.188 4.340 0.000 0.000 0.201 820 Q C 1.988 177.980 176.000 -0.014 0.000 0.955 820 Q CA 1.137 56.918 55.803 -0.036 0.000 0.870 820 Q CB -0.440 28.285 28.738 -0.022 0.000 0.945 820 Q HN 0.715 nan 8.270 nan 0.000 0.461 821 Q N 0.314 120.098 119.800 -0.028 0.000 2.123 821 Q HA -0.083 4.257 4.340 0.000 0.000 0.199 821 Q C 2.083 178.115 176.000 0.053 0.000 0.966 821 Q CA 1.170 56.975 55.803 0.003 0.000 0.845 821 Q CB -0.013 28.708 28.738 -0.028 0.000 0.907 821 Q HN 0.369 nan 8.270 nan 0.000 0.439 822 L N 1.179 122.428 121.223 0.043 0.000 2.027 822 L HA -0.171 4.169 4.340 0.000 0.000 0.206 822 L C 2.210 179.140 176.870 0.100 0.000 1.074 822 L CA 1.943 56.865 54.840 0.136 0.000 0.745 822 L CB -0.445 41.715 42.059 0.169 0.000 0.898 822 L HN 0.180 nan 8.230 nan 0.000 0.433 823 E N -0.733 119.490 120.200 0.038 0.000 2.058 823 E HA -0.215 4.135 4.350 0.000 0.000 0.194 823 E C 2.097 178.727 176.600 0.049 0.000 0.997 823 E CA 1.385 57.806 56.400 0.035 0.000 0.801 823 E CB -0.593 29.139 29.700 0.053 0.000 0.746 823 E HN 0.604 nan 8.360 nan 0.000 0.450 824 G N -0.291 108.549 108.800 0.067 0.000 2.440 824 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 824 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 824 G C 1.371 176.340 174.900 0.114 0.000 1.154 824 G CA 0.993 46.139 45.100 0.077 0.000 0.767 824 G HN 0.387 nan 8.290 nan 0.000 0.552 825 Y N 1.241 121.544 120.300 0.006 0.000 2.145 825 Y HA -0.007 4.543 4.550 0.001 0.000 0.286 825 Y C 2.640 178.534 175.900 -0.011 0.000 1.145 825 Y CA 1.207 59.315 58.100 0.013 0.000 1.148 825 Y CB -0.398 38.085 38.460 0.038 0.000 0.981 825 Y HN 0.108 nan 8.280 nan 0.000 0.507 826 L N 0.017 121.179 121.223 -0.102 0.000 2.079 826 L HA -0.284 4.056 4.340 0.000 0.000 0.210 826 L C 2.022 178.818 176.870 -0.123 0.000 1.081 826 L CA 1.947 56.614 54.840 -0.288 0.000 0.752 826 L CB -0.719 40.962 42.059 -0.631 0.000 0.896 826 L HN 0.337 nan 8.230 nan 0.000 0.433 827 N N -1.102 117.592 118.700 -0.009 0.000 2.244 827 N HA -0.137 4.603 4.740 0.000 0.000 0.183 827 N C 1.652 177.167 175.510 0.007 0.000 1.016 827 N CA 1.411 54.503 53.050 0.069 0.000 0.866 827 N CB 0.011 38.529 38.487 0.051 0.000 0.980 827 N HN 0.269 nan 8.380 nan 0.000 0.430 828 T N 1.489 116.016 114.554 -0.045 0.000 2.777 828 T HA -0.026 4.324 4.350 0.000 0.000 0.266 828 T C 1.963 176.603 174.700 -0.101 0.000 1.040 828 T CA 0.727 62.791 62.100 -0.059 0.000 1.141 828 T CB -0.159 68.678 68.868 -0.052 0.000 0.868 828 T HN 0.153 nan 8.240 nan 0.000 0.444 829 L N 0.699 121.803 121.223 -0.198 0.000 2.093 829 L HA -0.035 4.305 4.340 0.000 0.000 0.208 829 L C 3.023 179.866 176.870 -0.044 0.000 1.085 829 L CA 1.049 55.785 54.840 -0.174 0.000 0.755 829 L CB -0.668 41.226 42.059 -0.274 0.000 0.904 829 L HN 0.237 nan 8.230 nan 0.000 0.435 830 A N -0.005 122.827 122.820 0.020 0.000 1.898 830 A HA -0.246 4.074 4.320 0.000 0.000 0.216 830 A C 1.889 179.499 177.584 0.045 0.000 1.181 830 A CA 2.012 54.102 52.037 0.089 0.000 0.620 830 A CB -0.609 18.502 19.000 0.186 0.000 0.819 830 A HN 0.335 nan 8.150 nan 0.000 0.442 831 D N -0.127 120.286 120.400 0.021 0.000 2.123 831 D HA -0.079 4.562 4.640 0.000 0.000 0.196 831 D C 1.303 177.606 176.300 0.005 0.000 0.992 831 D CA 1.218 55.224 54.000 0.010 0.000 0.833 831 D CB 0.001 40.802 40.800 0.001 0.000 0.954 831 D HN 0.675 nan 8.370 nan 0.000 0.455 832 E N -1.159 119.038 120.200 -0.005 0.000 3.570 832 E HA 0.307 4.657 4.350 0.000 0.000 0.298 832 E C 0.968 177.570 176.600 0.003 0.000 1.489 832 E CA 0.125 56.521 56.400 -0.006 0.000 1.457 832 E CB 0.225 29.914 29.700 -0.018 0.000 1.247 832 E HN 0.199 nan 8.360 nan 0.000 0.778 833 G N -0.331 108.472 108.800 0.004 0.000 3.502 833 G HA2 -0.013 3.947 3.960 0.000 0.000 0.267 833 G HA3 -0.013 3.947 3.960 0.000 0.000 0.267 833 G C 1.005 175.912 174.900 0.012 0.000 1.090 833 G CA -0.252 44.854 45.100 0.011 0.000 0.795 833 G HN 0.245 nan 8.290 nan 0.000 0.535 834 R N -0.553 119.950 120.500 0.004 0.000 2.092 834 R HA 0.192 4.532 4.340 0.000 0.000 0.231 834 R C 0.251 176.563 176.300 0.021 0.000 1.119 834 R CA 0.759 56.861 56.100 0.003 0.000 0.970 834 R CB -0.049 30.239 30.300 -0.020 0.000 0.864 834 R HN 0.270 nan 8.270 nan 0.000 0.440 835 L N 0.047 121.295 121.223 0.041 0.000 2.350 835 L HA 0.435 4.775 4.340 0.000 0.000 0.260 835 L C -0.905 176.029 176.870 0.107 0.000 1.015 835 L CA -1.025 53.868 54.840 0.088 0.000 0.821 835 L CB 2.119 44.261 42.059 0.139 0.000 1.370 835 L HN -0.117 nan 8.230 nan 0.000 0.416 836 K N 0.427 120.892 120.400 0.108 0.000 2.358 836 K HA 0.213 4.533 4.320 0.000 0.000 0.260 836 K C -0.162 176.479 176.600 0.069 0.000 0.956 836 K CA -0.542 55.792 56.287 0.079 0.000 0.834 836 K CB 1.509 34.025 32.500 0.028 0.000 1.102 836 K HN 0.431 nan 8.250 nan 0.000 0.431 837 Y N 5.844 126.100 120.300 -0.073 0.000 2.194 837 Y HA -0.044 4.506 4.550 -0.000 0.000 0.239 837 Y C 0.311 176.059 175.900 -0.253 0.000 1.040 837 Y CA 1.838 59.770 58.100 -0.279 0.000 1.036 837 Y CB 0.089 38.407 38.460 -0.237 0.000 0.992 837 Y HN 0.636 nan 8.280 nan 0.000 0.486 838 I N -1.012 119.238 120.570 -0.533 0.000 6.500 838 I HA -0.084 4.086 4.170 0.000 0.000 0.200 838 I C -0.219 175.461 176.117 -0.728 0.000 1.826 838 I CA -0.114 60.889 61.300 -0.496 0.000 2.037 838 I CB -1.359 36.415 38.000 -0.378 0.000 3.498 838 I HN 0.621 nan 8.210 nan 0.000 0.169 839 A N 5.506 128.138 122.820 -0.313 0.000 2.653 839 A HA 0.099 4.419 4.320 0.000 0.000 0.227 839 A C 1.411 178.873 177.584 -0.203 0.000 1.066 839 A CA 1.569 53.515 52.037 -0.151 0.000 0.771 839 A CB -0.080 18.896 19.000 -0.041 0.000 0.980 839 A HN 1.115 nan 8.150 nan 0.000 0.507 840 N N -0.611 118.047 118.700 -0.070 0.000 2.941 840 N HA -0.209 4.531 4.740 0.000 0.000 0.201 840 N C 0.795 176.282 175.510 -0.039 0.000 0.944 840 N CA 2.299 55.323 53.050 -0.044 0.000 1.027 840 N CB -1.415 37.034 38.487 -0.063 0.000 0.992 840 N HN 2.299 nan 8.380 nan 0.000 0.585 841 G N -0.153 108.542 108.800 -0.174 0.000 2.148 841 G HA2 -0.070 3.890 3.960 0.000 0.000 0.120 841 G HA3 -0.070 3.890 3.960 0.000 0.000 0.120 841 G C -0.211 174.573 174.900 -0.193 0.000 1.034 841 G CA 0.573 45.631 45.100 -0.069 0.000 0.710 841 G HN 1.136 nan 8.290 nan 0.000 0.495 842 S N -0.610 114.792 115.700 -0.498 0.000 2.600 842 S HA 0.859 5.330 4.470 0.000 0.000 0.300 842 S C -0.880 173.434 174.600 -0.477 0.000 1.087 842 S CA -0.999 57.026 58.200 -0.291 0.000 0.965 842 S CB 2.159 65.257 63.200 -0.171 0.000 1.089 842 S HN 0.459 nan 8.310 nan 0.000 0.496 843 Y N 0.276 120.545 120.300 -0.051 0.000 2.364 843 Y HA 0.616 5.166 4.550 -0.000 0.000 0.340 843 Y C 0.339 176.228 175.900 -0.018 0.000 0.975 843 Y CA -0.651 57.449 58.100 0.000 0.000 1.089 843 Y CB 1.615 40.120 38.460 0.074 0.000 1.192 843 Y HN 0.868 nan 8.280 nan 0.000 0.454 844 E N 3.276 123.533 120.200 0.095 0.000 2.227 844 E HA 0.477 4.827 4.350 0.000 0.000 0.268 844 E C -1.285 175.355 176.600 0.066 0.000 0.907 844 E CA -0.929 55.501 56.400 0.049 0.000 0.786 844 E CB 1.848 31.544 29.700 -0.007 0.000 1.191 844 E HN 0.737 nan 8.360 nan 0.000 0.411 845 I N 3.904 124.502 120.570 0.047 0.000 2.519 845 I HA 0.180 4.351 4.170 0.000 0.000 0.287 845 I C -0.388 175.744 176.117 0.026 0.000 1.047 845 I CA -0.535 60.789 61.300 0.041 0.000 1.381 845 I CB 0.942 38.962 38.000 0.032 0.000 1.417 845 I HN 0.359 nan 8.210 nan 0.000 0.540 846 V N 0.000 119.929 119.914 0.025 0.000 0.000 846 V HA 0.000 4.120 4.120 0.000 0.000 0.000 846 V CA 0.000 62.310 62.300 0.016 0.000 0.000 846 V CB 0.000 31.834 31.823 0.018 0.000 0.000 846 V HN 0.000 nan 8.190 nan 0.000 0.000