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_D 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 0.000 176.556 176.600 -0.073 0.000 0.000 773 K CA 0.000 56.175 56.287 -0.186 0.000 0.000 773 K CB 0.000 32.282 32.500 -0.363 0.000 0.000 774 Y N 0.461 120.721 120.300 -0.066 0.000 2.567 774 Y HA 0.465 5.015 4.550 -0.000 0.000 0.333 774 Y C 0.801 176.646 175.900 -0.093 0.000 1.106 774 Y CA -1.331 56.730 58.100 -0.063 0.000 1.157 774 Y CB 1.038 39.470 38.460 -0.046 0.000 1.277 774 Y HN -0.129 nan 8.280 nan 0.000 0.490 775 E N 0.821 121.073 120.200 0.088 0.000 2.153 775 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 775 E C 1.804 178.316 176.600 -0.148 0.000 0.988 775 E CA 1.070 57.426 56.400 -0.072 0.000 0.811 775 E CB -0.008 29.680 29.700 -0.019 0.000 0.746 775 E HN 0.707 nan 8.360 nan 0.000 0.466 776 L N 0.753 121.853 121.223 -0.204 0.000 2.042 776 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 776 L C 2.537 179.258 176.870 -0.248 0.000 1.076 776 L CA 1.340 56.010 54.840 -0.283 0.000 0.749 776 L CB -0.719 41.070 42.059 -0.450 0.000 0.893 776 L HN 0.162 nan 8.230 nan 0.000 0.432 777 T N 0.168 114.593 114.554 -0.214 0.000 2.821 777 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 777 T C 1.978 176.687 174.700 0.015 0.000 1.046 777 T CA 1.105 63.188 62.100 -0.027 0.000 1.139 777 T CB -0.177 68.782 68.868 0.152 0.000 0.871 777 T HN 0.187 nan 8.240 nan 0.000 0.454 778 L N 0.773 121.927 121.223 -0.114 0.000 2.093 778 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 778 L C 2.872 179.562 176.870 -0.299 0.000 1.085 778 L CA 1.203 55.851 54.840 -0.321 0.000 0.755 778 L CB -0.487 41.054 42.059 -0.862 0.000 0.904 778 L HN 0.300 nan 8.230 nan 0.000 0.435 779 Q N 0.283 119.957 119.800 -0.210 0.000 2.084 779 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 779 Q C 2.318 178.331 176.000 0.020 0.000 0.978 779 Q CA 1.424 57.209 55.803 -0.031 0.000 0.844 779 Q CB 0.088 28.793 28.738 -0.055 0.000 0.898 779 Q HN 0.369 nan 8.270 nan 0.000 0.426 780 R N -0.126 120.362 120.500 -0.020 0.000 2.189 780 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 780 R C 2.070 178.536 176.300 0.276 0.000 1.074 780 R CA 1.275 57.375 56.100 0.001 0.000 0.991 780 R CB 0.150 30.351 30.300 -0.165 0.000 0.883 780 R HN 0.306 nan 8.270 nan 0.000 0.457 781 S N -0.262 115.609 115.700 0.286 0.000 2.556 781 S HA 0.069 4.539 4.470 -0.000 0.000 0.216 781 S C 1.728 176.550 174.600 0.371 0.000 0.970 781 S CA -0.243 58.209 58.200 0.420 0.000 0.912 781 S CB 0.073 63.412 63.200 0.233 0.000 0.790 781 S HN 0.229 nan 8.310 nan 0.000 0.504 782 L N 1.846 123.237 121.223 0.280 0.000 2.012 782 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 782 L C -0.946 176.002 176.870 0.130 0.000 1.073 782 L CA 1.726 56.712 54.840 0.242 0.000 0.748 782 L CB -1.204 40.985 42.059 0.216 0.000 0.891 782 L HN 0.249 nan 8.230 nan 0.000 0.431 783 P HA -0.174 nan 4.420 nan 0.000 0.216 783 P C 1.227 178.375 177.300 -0.254 0.000 1.150 783 P CA 1.595 64.594 63.100 -0.168 0.000 0.837 783 P CB -0.038 31.468 31.700 -0.323 0.000 0.786 784 F N -1.481 118.518 119.950 0.082 0.000 2.259 784 F HA -0.027 4.499 4.527 -0.000 0.000 0.298 784 F C 2.256 178.109 175.800 0.089 0.000 1.088 784 F CA 0.813 58.851 58.000 0.062 0.000 1.358 784 F CB -1.059 37.939 39.000 -0.003 0.000 1.040 784 F HN -0.175 nan 8.300 nan 0.000 0.505 785 I N 0.147 120.857 120.570 0.234 0.000 2.226 785 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 785 I C 2.188 178.375 176.117 0.117 0.000 1.100 785 I CA 1.480 62.885 61.300 0.175 0.000 1.374 785 I CB -0.454 37.645 38.000 0.165 0.000 1.057 785 I HN 0.196 nan 8.210 nan 0.000 0.413 786 E N 0.772 121.019 120.200 0.079 0.000 2.077 786 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 786 E C 2.306 178.928 176.600 0.037 0.000 0.989 786 E CA 1.227 57.653 56.400 0.042 0.000 0.800 786 E CB -0.363 29.346 29.700 0.014 0.000 0.746 786 E HN 0.588 nan 8.360 nan 0.000 0.452 787 G N 1.686 110.506 108.800 0.033 0.000 2.421 787 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 787 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 787 G C 1.557 176.504 174.900 0.079 0.000 1.171 787 G CA 0.951 46.076 45.100 0.041 0.000 0.775 787 G HN 0.134 nan 8.290 nan 0.000 0.543 788 M N 0.029 119.715 119.600 0.143 0.000 2.082 788 M HA -0.071 4.409 4.480 -0.000 0.000 0.258 788 M C 2.532 178.836 176.300 0.007 0.000 1.071 788 M CA 1.625 56.991 55.300 0.111 0.000 1.103 788 M CB -0.270 32.457 32.600 0.213 0.000 1.307 788 M HN 0.219 nan 8.290 nan 0.000 0.409 789 L N -0.777 120.465 121.223 0.031 0.000 2.131 789 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 789 L C 2.291 179.163 176.870 0.004 0.000 1.092 789 L CA 1.404 56.252 54.840 0.014 0.000 0.759 789 L CB -0.986 41.097 42.059 0.041 0.000 0.903 789 L HN 0.400 nan 8.230 nan 0.000 0.435 790 T N -0.668 113.893 114.554 0.012 0.000 2.770 790 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 790 T C 1.740 176.438 174.700 -0.004 0.000 1.039 790 T CA 1.161 63.264 62.100 0.005 0.000 1.142 790 T CB -0.138 68.734 68.868 0.007 0.000 0.868 790 T HN 0.302 nan 8.240 nan 0.000 0.435 791 N N 1.156 119.854 118.700 -0.003 0.000 2.216 791 N HA 0.081 4.821 4.740 -0.000 0.000 0.183 791 N C 1.626 177.115 175.510 -0.036 0.000 1.017 791 N CA 0.863 53.906 53.050 -0.012 0.000 0.861 791 N CB -0.139 38.348 38.487 -0.001 0.000 0.986 791 N HN 0.358 nan 8.380 nan 0.000 0.428 792 L N -0.598 120.590 121.223 -0.059 0.000 2.590 792 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 792 L C 1.093 177.928 176.870 -0.059 0.000 1.099 792 L CA 0.007 54.799 54.840 -0.079 0.000 0.872 792 L CB -0.083 41.889 42.059 -0.144 0.000 1.088 792 L HN 0.122 nan 8.230 nan 0.000 0.479 793 G N 0.622 109.398 108.800 -0.040 0.000 2.660 793 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 793 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 793 G C -0.083 174.800 174.900 -0.028 0.000 1.345 793 G CA -0.540 44.541 45.100 -0.031 0.000 0.877 793 G HN 0.372 nan 8.290 nan 0.000 0.549 794 A N -0.367 122.436 122.820 -0.028 0.000 2.565 794 A HA 0.548 4.868 4.320 -0.000 0.000 0.237 794 A C 0.673 178.242 177.584 -0.024 0.000 1.053 794 A CA 1.437 53.461 52.037 -0.022 0.000 0.755 794 A CB -0.102 18.866 19.000 -0.052 0.000 0.980 794 A HN 1.084 nan 8.150 nan 0.000 0.506 795 M N 1.709 121.316 119.600 0.012 0.000 2.572 795 M HA 0.343 4.823 4.480 -0.000 0.000 0.299 795 M C -0.242 176.095 176.300 0.061 0.000 1.205 795 M CA -0.473 54.827 55.300 0.001 0.000 0.876 795 M CB 2.465 35.053 32.600 -0.020 0.000 1.728 795 M HN 0.644 nan 8.290 nan 0.000 0.458 796 K N 1.387 121.791 120.400 0.007 0.000 2.154 796 K HA 0.240 4.560 4.320 -0.000 0.000 0.264 796 K C 0.769 177.436 176.600 0.112 0.000 1.008 796 K CA -0.583 55.750 56.287 0.077 0.000 0.937 796 K CB 1.128 33.663 32.500 0.058 0.000 1.002 796 K HN 0.559 nan 8.250 nan 0.000 0.469 797 L N 3.975 125.373 121.223 0.290 0.000 1.991 797 L HA -0.283 4.057 4.340 -0.000 0.000 0.221 797 L C 2.582 179.575 176.870 0.204 0.000 1.079 797 L CA 2.282 57.285 54.840 0.272 0.000 0.778 797 L CB -1.177 41.079 42.059 0.329 0.000 0.893 797 L HN 0.882 nan 8.230 nan 0.000 0.437 798 H N -0.476 118.691 119.070 0.162 0.000 2.421 798 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 798 H C 1.788 177.233 175.328 0.194 0.000 1.087 798 H CA 1.126 57.277 56.048 0.173 0.000 1.330 798 H CB -0.356 29.485 29.762 0.131 0.000 1.388 798 H HN 0.313 nan 8.280 nan 0.000 0.526 799 K N 0.973 121.144 120.400 -0.381 0.000 2.103 799 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 799 K C 2.611 179.225 176.600 0.024 0.000 1.052 799 K CA 0.628 56.793 56.287 -0.204 0.000 0.945 799 K CB -0.188 32.133 32.500 -0.299 0.000 0.722 799 K HN 0.373 nan 8.250 nan 0.000 0.443 800 I N 0.408 121.014 120.570 0.060 0.000 2.208 800 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 800 I C 2.549 178.797 176.117 0.219 0.000 1.097 800 I CA 1.397 62.781 61.300 0.140 0.000 1.363 800 I CB -0.380 37.691 38.000 0.118 0.000 1.051 800 I HN 0.206 nan 8.210 nan 0.000 0.413 801 H N 0.963 120.120 119.070 0.145 0.000 2.319 801 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 801 H C 2.417 177.866 175.328 0.202 0.000 1.092 801 H CA 2.088 58.268 56.048 0.221 0.000 1.302 801 H CB -0.099 29.797 29.762 0.224 0.000 1.373 801 H HN 0.138 nan 8.280 nan 0.000 0.497 802 S N -0.401 115.403 115.700 0.173 0.000 2.382 802 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 802 S C 1.921 176.570 174.600 0.082 0.000 1.027 802 S CA 1.069 59.319 58.200 0.084 0.000 0.991 802 S CB -0.489 62.790 63.200 0.131 0.000 0.823 802 S HN 0.394 nan 8.310 nan 0.000 0.469 803 F N 1.991 121.913 119.950 -0.047 0.000 2.186 803 F HA 0.012 4.539 4.527 0.000 0.000 0.299 803 F C 1.627 177.335 175.800 -0.152 0.000 1.090 803 F CA 0.683 58.639 58.000 -0.073 0.000 1.307 803 F CB -0.432 38.542 39.000 -0.043 0.000 1.019 803 F HN 0.068 nan 8.300 nan 0.000 0.489 804 L N 0.400 121.500 121.223 -0.205 0.000 2.083 804 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 804 L C 2.242 178.762 176.870 -0.583 0.000 1.083 804 L CA 1.591 56.080 54.840 -0.586 0.000 0.752 804 L CB -1.083 40.353 42.059 -1.039 0.000 0.899 804 L HN 0.029 nan 8.230 nan 0.000 0.433 805 K N -0.220 120.006 120.400 -0.289 0.000 2.152 805 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 805 K C 1.889 178.379 176.600 -0.183 0.000 1.048 805 K CA 1.726 57.952 56.287 -0.102 0.000 0.933 805 K CB -0.197 32.261 32.500 -0.069 0.000 0.721 805 K HN 0.490 nan 8.250 nan 0.000 0.447 806 I N -2.445 117.961 120.570 -0.273 0.000 3.265 806 I HA -0.015 4.154 4.170 -0.000 0.000 0.282 806 I C 2.125 178.000 176.117 -0.404 0.000 1.207 806 I CA 0.726 61.856 61.300 -0.284 0.000 1.449 806 I CB -0.345 37.520 38.000 -0.224 0.000 1.121 806 I HN -0.042 nan 8.210 nan 0.000 0.442 807 T N -0.187 114.015 114.554 -0.586 0.000 2.976 807 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 807 T C 0.932 175.168 174.700 -0.772 0.000 1.051 807 T CA 0.094 61.807 62.100 -0.646 0.000 1.141 807 T CB -0.761 67.637 68.868 -0.783 0.000 0.881 807 T HN 0.089 nan 8.240 nan 0.000 0.461 808 V N 5.510 124.953 119.914 -0.786 0.000 2.521 808 V HA 0.239 4.358 4.120 -0.000 0.000 0.286 808 V C -1.935 173.774 176.094 -0.641 0.000 1.034 808 V CA -1.890 59.881 62.300 -0.883 0.000 1.045 808 V CB 0.352 31.861 31.823 -0.524 0.000 0.974 808 V HN 0.430 nan 8.190 nan 0.000 0.480 809 P HA 0.022 nan 4.420 nan 0.000 0.261 809 P C 0.556 177.592 177.300 -0.439 0.000 1.183 809 P CA 0.095 62.775 63.100 -0.700 0.000 0.761 809 P CB 0.620 31.648 31.700 -1.120 0.000 0.785 810 K N 2.226 122.461 120.400 -0.276 0.000 2.173 810 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 810 K C 0.945 177.508 176.600 -0.061 0.000 1.046 810 K CA 2.188 58.395 56.287 -0.133 0.000 0.929 810 K CB -0.271 32.166 32.500 -0.105 0.000 0.720 810 K HN 0.511 nan 8.250 nan 0.000 0.453 811 D N -0.799 119.541 120.400 -0.100 0.000 2.264 811 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 811 D C 1.050 177.508 176.300 0.265 0.000 0.966 811 D CA 0.722 54.749 54.000 0.046 0.000 0.864 811 D CB -0.059 40.763 40.800 0.037 0.000 0.933 811 D HN 0.302 nan 8.370 nan 0.000 0.499 812 W N 0.931 122.227 121.300 -0.007 0.000 3.290 812 W HA 0.454 5.114 4.660 0.000 0.000 0.287 812 W C 1.559 178.104 176.519 0.042 0.000 1.288 812 W CA 0.551 57.901 57.345 0.008 0.000 1.725 812 W CB -0.637 28.822 29.460 -0.002 0.000 1.103 812 W HN 0.104 nan 8.180 nan 0.000 0.670 813 G N 0.034 108.979 108.800 0.241 0.000 2.603 813 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.245 813 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.245 813 G C 0.219 175.240 174.900 0.202 0.000 1.195 813 G CA 0.992 46.198 45.100 0.178 0.000 0.953 813 G HN 0.399 nan 8.290 nan 0.000 0.566 814 Y N -0.575 119.767 120.300 0.071 0.000 3.294 814 Y HA -0.307 4.243 4.550 -0.000 0.000 0.430 814 Y C 1.915 177.819 175.900 0.008 0.000 1.338 814 Y CA 2.689 60.811 58.100 0.036 0.000 2.150 814 Y CB -1.605 36.843 38.460 -0.019 0.000 0.891 814 Y HN 0.651 nan 8.280 nan 0.000 0.462 815 N N 0.680 119.382 118.700 0.003 0.000 2.272 815 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 815 N C 1.366 176.816 175.510 -0.101 0.000 1.014 815 N CA 1.806 54.831 53.050 -0.042 0.000 0.870 815 N CB -0.275 38.206 38.487 -0.008 0.000 0.975 815 N HN 0.558 nan 8.380 nan 0.000 0.433 816 R N -0.101 120.331 120.500 -0.113 0.000 2.276 816 R HA 0.210 4.550 4.340 -0.000 0.000 0.196 816 R C 0.116 176.318 176.300 -0.162 0.000 0.961 816 R CA 0.059 56.088 56.100 -0.118 0.000 1.024 816 R CB 0.166 30.402 30.300 -0.108 0.000 0.940 816 R HN 0.229 nan 8.270 nan 0.000 0.480 817 I N 1.314 121.714 120.570 -0.283 0.000 2.556 817 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 817 I C 0.874 176.926 176.117 -0.109 0.000 1.114 817 I CA 0.351 61.481 61.300 -0.284 0.000 1.418 817 I CB 1.212 38.864 38.000 -0.581 0.000 1.394 817 I HN -0.043 nan 8.210 nan 0.000 0.552 818 T N 5.216 119.728 114.554 -0.070 0.000 2.927 818 T HA 0.303 4.653 4.350 -0.000 0.000 0.281 818 T C 1.026 175.615 174.700 -0.185 0.000 0.998 818 T CA -0.873 61.196 62.100 -0.052 0.000 1.019 818 T CB 1.042 69.879 68.868 -0.052 0.000 1.061 818 T HN 0.454 nan 8.240 nan 0.000 0.518 819 L N 2.160 123.177 121.223 -0.343 0.000 2.201 819 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 819 L C 2.416 179.184 176.870 -0.170 0.000 1.105 819 L CA 1.557 56.113 54.840 -0.472 0.000 0.775 819 L CB -1.698 40.121 42.059 -0.401 0.000 0.913 819 L HN 0.845 nan 8.230 nan 0.000 0.440 820 Q N -0.192 119.553 119.800 -0.092 0.000 2.230 820 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 820 Q C 1.972 177.965 176.000 -0.012 0.000 0.963 820 Q CA 1.206 56.989 55.803 -0.033 0.000 0.866 820 Q CB -0.510 28.216 28.738 -0.020 0.000 0.931 820 Q HN 0.713 nan 8.270 nan 0.000 0.452 821 Q N 0.500 120.286 119.800 -0.024 0.000 2.079 821 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 821 Q C 2.151 178.185 176.000 0.057 0.000 0.974 821 Q CA 1.278 57.086 55.803 0.008 0.000 0.840 821 Q CB -0.093 28.634 28.738 -0.019 0.000 0.898 821 Q HN 0.356 nan 8.270 nan 0.000 0.430 822 L N 1.322 122.573 121.223 0.046 0.000 1.994 822 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 822 L C 2.257 179.188 176.870 0.103 0.000 1.071 822 L CA 2.062 56.984 54.840 0.136 0.000 0.745 822 L CB -0.540 41.612 42.059 0.155 0.000 0.892 822 L HN 0.212 nan 8.230 nan 0.000 0.431 823 E N -0.820 119.404 120.200 0.040 0.000 2.097 823 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 823 E C 2.070 178.705 176.600 0.058 0.000 1.000 823 E CA 1.360 57.784 56.400 0.041 0.000 0.804 823 E CB -0.573 29.164 29.700 0.062 0.000 0.740 823 E HN 0.642 nan 8.360 nan 0.000 0.454 824 G N -0.277 108.568 108.800 0.074 0.000 2.418 824 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 824 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 824 G C 1.360 176.333 174.900 0.123 0.000 1.158 824 G CA 0.944 46.094 45.100 0.084 0.000 0.771 824 G HN 0.389 nan 8.290 nan 0.000 0.545 825 Y N 1.213 121.520 120.300 0.010 0.000 2.163 825 Y HA 0.039 4.589 4.550 -0.000 0.000 0.288 825 Y C 2.604 178.501 175.900 -0.005 0.000 1.136 825 Y CA 1.091 59.201 58.100 0.017 0.000 1.147 825 Y CB -0.359 38.124 38.460 0.039 0.000 0.987 825 Y HN 0.099 nan 8.280 nan 0.000 0.509 826 L N 0.015 121.180 121.223 -0.097 0.000 2.083 826 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 826 L C 1.968 178.783 176.870 -0.092 0.000 1.083 826 L CA 1.871 56.537 54.840 -0.290 0.000 0.752 826 L CB -0.687 40.966 42.059 -0.677 0.000 0.899 826 L HN 0.329 nan 8.230 nan 0.000 0.433 827 N N -1.147 117.566 118.700 0.022 0.000 2.244 827 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 827 N C 1.630 177.154 175.510 0.024 0.000 1.016 827 N CA 1.297 54.404 53.050 0.094 0.000 0.866 827 N CB 0.056 38.583 38.487 0.066 0.000 0.980 827 N HN 0.241 nan 8.380 nan 0.000 0.430 828 T N 1.269 115.807 114.554 -0.027 0.000 2.857 828 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 828 T C 1.948 176.598 174.700 -0.082 0.000 1.048 828 T CA 0.613 62.690 62.100 -0.039 0.000 1.139 828 T CB -0.050 68.806 68.868 -0.020 0.000 0.874 828 T HN 0.138 nan 8.240 nan 0.000 0.455 829 L N 0.734 121.851 121.223 -0.176 0.000 2.056 829 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 829 L C 3.040 179.891 176.870 -0.032 0.000 1.078 829 L CA 1.146 55.892 54.840 -0.157 0.000 0.749 829 L CB -0.663 41.239 42.059 -0.262 0.000 0.901 829 L HN 0.225 nan 8.230 nan 0.000 0.433 830 A N -0.065 122.776 122.820 0.036 0.000 1.902 830 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 830 A C 1.879 179.494 177.584 0.052 0.000 1.181 830 A CA 2.124 54.221 52.037 0.101 0.000 0.623 830 A CB -0.659 18.464 19.000 0.204 0.000 0.818 830 A HN 0.366 nan 8.150 nan 0.000 0.443 831 D N -0.196 120.221 120.400 0.028 0.000 2.116 831 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 831 D C 1.380 177.686 176.300 0.010 0.000 0.998 831 D CA 1.360 55.369 54.000 0.014 0.000 0.836 831 D CB -0.015 40.788 40.800 0.006 0.000 0.951 831 D HN 0.676 nan 8.370 nan 0.000 0.449 832 E N -1.093 119.108 120.200 0.001 0.000 3.473 832 E HA 0.273 4.623 4.350 -0.000 0.000 0.309 832 E C 0.805 177.409 176.600 0.007 0.000 1.502 832 E CA 0.200 56.600 56.400 -0.000 0.000 1.525 832 E CB 0.167 29.860 29.700 -0.011 0.000 1.183 832 E HN 0.228 nan 8.360 nan 0.000 0.757 833 G N -0.243 108.560 108.800 0.006 0.000 3.805 833 G HA2 0.020 3.980 3.960 -0.000 0.000 0.290 833 G HA3 0.020 3.980 3.960 -0.000 0.000 0.290 833 G C 0.850 175.758 174.900 0.013 0.000 1.077 833 G CA -0.295 44.813 45.100 0.013 0.000 0.852 833 G HN 0.225 nan 8.290 nan 0.000 0.531 834 R N -0.496 120.007 120.500 0.006 0.000 2.153 834 R HA 0.273 4.613 4.340 -0.000 0.000 0.218 834 R C 0.156 176.467 176.300 0.019 0.000 1.072 834 R CA 0.591 56.693 56.100 0.003 0.000 0.990 834 R CB 0.013 30.301 30.300 -0.020 0.000 0.889 834 R HN 0.277 nan 8.270 nan 0.000 0.452 835 L N 0.209 121.456 121.223 0.041 0.000 2.350 835 L HA 0.434 4.774 4.340 -0.000 0.000 0.260 835 L C -0.967 175.966 176.870 0.105 0.000 1.015 835 L CA -1.022 53.870 54.840 0.086 0.000 0.821 835 L CB 2.211 44.352 42.059 0.136 0.000 1.370 835 L HN -0.148 nan 8.230 nan 0.000 0.416 836 K N 0.365 120.826 120.400 0.102 0.000 2.307 836 K HA 0.215 4.535 4.320 -0.000 0.000 0.263 836 K C -0.113 176.524 176.600 0.062 0.000 0.973 836 K CA -0.523 55.807 56.287 0.072 0.000 0.846 836 K CB 1.471 33.985 32.500 0.024 0.000 1.100 836 K HN 0.435 nan 8.250 nan 0.000 0.438 837 Y N 5.951 126.206 120.300 -0.074 0.000 2.122 837 Y HA -0.020 4.529 4.550 -0.000 0.000 0.249 837 Y C 0.253 176.000 175.900 -0.254 0.000 1.070 837 Y CA 1.767 59.705 58.100 -0.270 0.000 1.059 837 Y CB 0.118 38.438 38.460 -0.233 0.000 0.988 837 Y HN 0.625 nan 8.280 nan 0.000 0.480 838 I N -0.820 119.455 120.570 -0.491 0.000 6.712 838 I HA -0.103 4.067 4.170 -0.000 0.000 0.131 838 I C -0.189 175.502 176.117 -0.710 0.000 1.829 838 I CA -0.102 60.904 61.300 -0.491 0.000 2.037 838 I CB -1.374 36.395 38.000 -0.385 0.000 3.532 838 I HN 0.609 nan 8.210 nan 0.000 0.169 839 A N 5.540 128.193 122.820 -0.279 0.000 2.639 839 A HA 0.110 4.430 4.320 -0.000 0.000 0.229 839 A C 1.411 178.885 177.584 -0.183 0.000 1.062 839 A CA 1.544 53.509 52.037 -0.121 0.000 0.761 839 A CB -0.070 18.913 19.000 -0.028 0.000 0.988 839 A HN 1.112 nan 8.150 nan 0.000 0.510 840 N N -0.567 118.099 118.700 -0.056 0.000 2.941 840 N HA -0.210 4.530 4.740 -0.000 0.000 0.201 840 N C 0.819 176.308 175.510 -0.035 0.000 0.944 840 N CA 2.332 55.359 53.050 -0.038 0.000 1.027 840 N CB -1.416 37.036 38.487 -0.059 0.000 0.992 840 N HN 2.278 nan 8.380 nan 0.000 0.585 841 G N -0.317 108.383 108.800 -0.167 0.000 2.155 841 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.130 841 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.130 841 G C -0.174 174.608 174.900 -0.197 0.000 1.027 841 G CA 0.565 45.623 45.100 -0.069 0.000 0.705 841 G HN 1.100 nan 8.290 nan 0.000 0.496 842 S N -0.532 114.874 115.700 -0.489 0.000 2.607 842 S HA 0.859 5.329 4.470 -0.000 0.000 0.303 842 S C -0.841 173.454 174.600 -0.508 0.000 1.086 842 S CA -0.978 57.041 58.200 -0.301 0.000 0.995 842 S CB 2.104 65.202 63.200 -0.170 0.000 1.084 842 S HN 0.418 nan 8.310 nan 0.000 0.507 843 Y N 0.150 120.410 120.300 -0.067 0.000 2.364 843 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 843 Y C 0.338 176.222 175.900 -0.026 0.000 0.975 843 Y CA -0.665 57.428 58.100 -0.012 0.000 1.089 843 Y CB 1.625 40.123 38.460 0.065 0.000 1.192 843 Y HN 0.871 nan 8.280 nan 0.000 0.454 844 E N 3.031 123.284 120.200 0.088 0.000 2.244 844 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 844 E C -1.337 175.300 176.600 0.062 0.000 0.914 844 E CA -0.957 55.471 56.400 0.046 0.000 0.794 844 E CB 1.986 31.681 29.700 -0.010 0.000 1.210 844 E HN 0.730 nan 8.360 nan 0.000 0.414 845 I N 3.435 124.031 120.570 0.042 0.000 2.581 845 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 845 I C -0.379 175.752 176.117 0.024 0.000 1.047 845 I CA -0.543 60.779 61.300 0.037 0.000 1.374 845 I CB 1.020 39.037 38.000 0.028 0.000 1.423 845 I HN 0.349 nan 8.210 nan 0.000 0.549 846 V N 0.000 119.928 119.914 0.023 0.000 0.000 846 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 846 V CA 0.000 62.309 62.300 0.015 0.000 0.000 846 V CB 0.000 31.833 31.823 0.017 0.000 0.000 846 V HN 0.000 nan 8.190 nan 0.000 0.000