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_A 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 0.000 176.560 176.600 -0.067 0.000 0.000 773 K CA 0.000 56.176 56.287 -0.185 0.000 0.000 773 K CB 0.000 32.290 32.500 -0.350 0.000 0.000 774 Y N 0.512 120.778 120.300 -0.056 0.000 2.631 774 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 774 Y C 0.855 176.707 175.900 -0.079 0.000 1.118 774 Y CA -1.301 56.768 58.100 -0.052 0.000 1.206 774 Y CB 0.873 39.311 38.460 -0.038 0.000 1.337 774 Y HN -0.145 nan 8.280 nan 0.000 0.515 775 E N 0.427 120.693 120.200 0.109 0.000 2.208 775 E HA -0.087 4.263 4.350 0.000 0.000 0.193 775 E C 1.776 178.294 176.600 -0.136 0.000 0.988 775 E CA 0.777 57.150 56.400 -0.046 0.000 0.828 775 E CB 0.042 29.747 29.700 0.009 0.000 0.763 775 E HN 0.682 nan 8.360 nan 0.000 0.478 776 L N 0.623 121.714 121.223 -0.220 0.000 2.056 776 L HA -0.144 4.196 4.340 0.000 0.000 0.207 776 L C 2.507 179.230 176.870 -0.245 0.000 1.078 776 L CA 1.141 55.805 54.840 -0.293 0.000 0.749 776 L CB -0.543 41.237 42.059 -0.465 0.000 0.901 776 L HN 0.128 nan 8.230 nan 0.000 0.433 777 T N 0.324 114.762 114.554 -0.194 0.000 2.746 777 T HA -0.135 4.215 4.350 0.000 0.000 0.267 777 T C 1.997 176.705 174.700 0.014 0.000 1.039 777 T CA 1.164 63.265 62.100 0.001 0.000 1.142 777 T CB -0.209 68.782 68.868 0.205 0.000 0.866 777 T HN 0.171 nan 8.240 nan 0.000 0.444 778 L N 0.816 121.973 121.223 -0.111 0.000 2.046 778 L HA -0.153 4.187 4.340 0.000 0.000 0.208 778 L C 2.905 179.559 176.870 -0.360 0.000 1.077 778 L CA 1.419 56.042 54.840 -0.362 0.000 0.747 778 L CB -0.534 40.992 42.059 -0.889 0.000 0.896 778 L HN 0.329 nan 8.230 nan 0.000 0.432 779 Q N 0.220 119.873 119.800 -0.244 0.000 2.084 779 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 779 Q C 2.345 178.338 176.000 -0.011 0.000 0.978 779 Q CA 1.518 57.284 55.803 -0.061 0.000 0.844 779 Q CB 0.055 28.756 28.738 -0.062 0.000 0.898 779 Q HN 0.371 nan 8.270 nan 0.000 0.426 780 R N -0.110 120.362 120.500 -0.047 0.000 2.148 780 R HA -0.061 4.279 4.340 0.000 0.000 0.227 780 R C 2.216 178.653 176.300 0.228 0.000 1.103 780 R CA 1.347 57.431 56.100 -0.028 0.000 0.983 780 R CB 0.053 30.247 30.300 -0.176 0.000 0.874 780 R HN 0.321 nan 8.270 nan 0.000 0.451 781 S N -0.054 115.792 115.700 0.244 0.000 2.575 781 S HA 0.055 4.525 4.470 0.000 0.000 0.215 781 S C 1.769 176.564 174.600 0.324 0.000 0.966 781 S CA -0.167 58.263 58.200 0.384 0.000 0.911 781 S CB 0.024 63.348 63.200 0.206 0.000 0.780 781 S HN 0.251 nan 8.310 nan 0.000 0.514 782 L N 1.824 123.187 121.223 0.233 0.000 2.042 782 L HA -0.009 4.331 4.340 0.000 0.000 0.210 782 L C -0.988 175.939 176.870 0.095 0.000 1.076 782 L CA 1.671 56.641 54.840 0.217 0.000 0.749 782 L CB -1.201 40.983 42.059 0.208 0.000 0.893 782 L HN 0.263 nan 8.230 nan 0.000 0.432 783 P HA -0.149 nan 4.420 nan 0.000 0.220 783 P C 1.130 178.237 177.300 -0.321 0.000 1.148 783 P CA 1.496 64.461 63.100 -0.226 0.000 0.803 783 P CB -0.013 31.454 31.700 -0.387 0.000 0.782 784 F N -1.609 118.379 119.950 0.063 0.000 2.335 784 F HA 0.036 4.563 4.527 -0.000 0.000 0.296 784 F C 2.211 178.048 175.800 0.061 0.000 1.091 784 F CA 0.644 58.666 58.000 0.036 0.000 1.399 784 F CB -0.955 38.024 39.000 -0.034 0.000 1.067 784 F HN -0.191 nan 8.300 nan 0.000 0.520 785 I N 0.224 120.917 120.570 0.204 0.000 2.202 785 I HA -0.242 3.928 4.170 0.000 0.000 0.242 785 I C 2.195 178.377 176.117 0.109 0.000 1.091 785 I CA 1.449 62.843 61.300 0.156 0.000 1.368 785 I CB -0.420 37.671 38.000 0.152 0.000 1.058 785 I HN 0.177 nan 8.210 nan 0.000 0.410 786 E N 0.801 121.043 120.200 0.071 0.000 2.031 786 E HA -0.180 4.170 4.350 0.000 0.000 0.193 786 E C 2.306 178.929 176.600 0.038 0.000 0.994 786 E CA 1.340 57.763 56.400 0.038 0.000 0.800 786 E CB -0.440 29.264 29.700 0.007 0.000 0.752 786 E HN 0.587 nan 8.360 nan 0.000 0.447 787 G N 1.665 110.484 108.800 0.031 0.000 2.446 787 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 787 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 787 G C 1.558 176.514 174.900 0.094 0.000 1.168 787 G CA 1.016 46.143 45.100 0.045 0.000 0.771 787 G HN 0.151 nan 8.290 nan 0.000 0.551 788 M N 0.022 119.719 119.600 0.162 0.000 2.073 788 M HA -0.035 4.445 4.480 0.000 0.000 0.258 788 M C 2.469 178.800 176.300 0.051 0.000 1.070 788 M CA 1.573 56.977 55.300 0.173 0.000 1.103 788 M CB -0.251 32.527 32.600 0.296 0.000 1.321 788 M HN 0.213 nan 8.290 nan 0.000 0.405 789 L N -0.628 120.629 121.223 0.056 0.000 2.201 789 L HA -0.165 4.175 4.340 0.000 0.000 0.212 789 L C 2.269 179.149 176.870 0.016 0.000 1.105 789 L CA 1.294 56.152 54.840 0.029 0.000 0.775 789 L CB -0.924 41.162 42.059 0.046 0.000 0.913 789 L HN 0.401 nan 8.230 nan 0.000 0.440 790 T N -0.681 113.886 114.554 0.023 0.000 2.770 790 T HA -0.078 4.272 4.350 0.000 0.000 0.263 790 T C 1.739 176.442 174.700 0.006 0.000 1.039 790 T CA 1.116 63.224 62.100 0.013 0.000 1.142 790 T CB -0.122 68.754 68.868 0.014 0.000 0.868 790 T HN 0.299 nan 8.240 nan 0.000 0.435 791 N N 1.313 120.020 118.700 0.011 0.000 2.142 791 N HA 0.056 4.796 4.740 0.000 0.000 0.186 791 N C 1.645 177.140 175.510 -0.024 0.000 1.023 791 N CA 0.920 53.970 53.050 0.001 0.000 0.852 791 N CB -0.220 38.277 38.487 0.016 0.000 0.998 791 N HN 0.351 nan 8.380 nan 0.000 0.424 792 L N -0.429 120.767 121.223 -0.044 0.000 2.616 792 L HA 0.277 4.617 4.340 0.000 0.000 0.229 792 L C 1.061 177.899 176.870 -0.053 0.000 1.110 792 L CA -0.028 54.770 54.840 -0.069 0.000 0.884 792 L CB -0.200 41.780 42.059 -0.133 0.000 1.115 792 L HN 0.137 nan 8.230 nan 0.000 0.481 793 G N 0.571 109.351 108.800 -0.033 0.000 2.698 793 G HA2 -0.131 3.829 3.960 0.000 0.000 0.225 793 G HA3 -0.131 3.829 3.960 0.000 0.000 0.225 793 G C -0.075 174.809 174.900 -0.025 0.000 1.345 793 G CA -0.555 44.529 45.100 -0.027 0.000 0.871 793 G HN 0.369 nan 8.290 nan 0.000 0.540 794 A N -0.299 122.506 122.820 -0.025 0.000 2.540 794 A HA 0.548 4.868 4.320 0.000 0.000 0.239 794 A C 0.708 178.277 177.584 -0.026 0.000 1.061 794 A CA 1.398 53.422 52.037 -0.021 0.000 0.758 794 A CB -0.124 18.846 19.000 -0.050 0.000 0.991 794 A HN 1.053 nan 8.150 nan 0.000 0.502 795 M N 1.752 121.355 119.600 0.006 0.000 2.572 795 M HA 0.353 4.833 4.480 0.000 0.000 0.299 795 M C -0.223 176.100 176.300 0.039 0.000 1.205 795 M CA -0.466 54.827 55.300 -0.010 0.000 0.876 795 M CB 2.428 35.011 32.600 -0.028 0.000 1.728 795 M HN 0.634 nan 8.290 nan 0.000 0.458 796 K N 1.366 121.749 120.400 -0.028 0.000 2.185 796 K HA 0.243 4.563 4.320 0.000 0.000 0.271 796 K C 0.779 177.386 176.600 0.011 0.000 1.013 796 K CA -0.560 55.733 56.287 0.010 0.000 0.943 796 K CB 1.142 33.611 32.500 -0.052 0.000 0.998 796 K HN 0.557 nan 8.250 nan 0.000 0.468 797 L N 4.192 125.530 121.223 0.191 0.000 1.991 797 L HA -0.287 4.053 4.340 0.000 0.000 0.221 797 L C 2.545 179.500 176.870 0.141 0.000 1.079 797 L CA 2.271 57.224 54.840 0.187 0.000 0.778 797 L CB -1.092 41.131 42.059 0.274 0.000 0.893 797 L HN 0.894 nan 8.230 nan 0.000 0.437 798 H N -0.607 118.553 119.070 0.150 0.000 2.456 798 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 798 H C 1.750 177.187 175.328 0.181 0.000 1.079 798 H CA 1.035 57.183 56.048 0.166 0.000 1.322 798 H CB -0.282 29.557 29.762 0.128 0.000 1.388 798 H HN 0.313 nan 8.280 nan 0.000 0.538 799 K N 1.031 121.205 120.400 -0.377 0.000 2.116 799 K HA 0.075 4.395 4.320 0.000 0.000 0.203 799 K C 2.579 179.197 176.600 0.029 0.000 1.052 799 K CA 0.542 56.725 56.287 -0.172 0.000 0.952 799 K CB -0.164 32.178 32.500 -0.263 0.000 0.729 799 K HN 0.375 nan 8.250 nan 0.000 0.446 800 I N 0.428 121.027 120.570 0.049 0.000 2.226 800 I HA -0.305 3.865 4.170 0.000 0.000 0.245 800 I C 2.527 178.773 176.117 0.215 0.000 1.100 800 I CA 1.371 62.749 61.300 0.131 0.000 1.374 800 I CB -0.362 37.694 38.000 0.093 0.000 1.057 800 I HN 0.199 nan 8.210 nan 0.000 0.413 801 H N 0.882 120.035 119.070 0.138 0.000 2.321 801 H HA -0.117 4.439 4.556 0.000 0.000 0.300 801 H C 2.411 177.866 175.328 0.211 0.000 1.087 801 H CA 1.972 58.152 56.048 0.220 0.000 1.319 801 H CB -0.048 29.846 29.762 0.221 0.000 1.379 801 H HN 0.122 nan 8.280 nan 0.000 0.501 802 S N -0.352 115.456 115.700 0.179 0.000 2.368 802 S HA -0.126 4.344 4.470 0.000 0.000 0.225 802 S C 1.903 176.565 174.600 0.104 0.000 1.030 802 S CA 1.068 59.324 58.200 0.093 0.000 0.999 802 S CB -0.496 62.788 63.200 0.140 0.000 0.844 802 S HN 0.406 nan 8.310 nan 0.000 0.459 803 F N 2.009 121.939 119.950 -0.033 0.000 2.186 803 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 803 F C 1.621 177.343 175.800 -0.130 0.000 1.090 803 F CA 0.637 58.600 58.000 -0.061 0.000 1.307 803 F CB -0.433 38.544 39.000 -0.038 0.000 1.019 803 F HN 0.067 nan 8.300 nan 0.000 0.489 804 L N 0.480 121.596 121.223 -0.178 0.000 2.046 804 L HA -0.202 4.138 4.340 0.000 0.000 0.208 804 L C 2.284 178.857 176.870 -0.494 0.000 1.077 804 L CA 1.649 56.170 54.840 -0.531 0.000 0.747 804 L CB -1.145 40.347 42.059 -0.945 0.000 0.896 804 L HN 0.025 nan 8.230 nan 0.000 0.432 805 K N -0.243 120.028 120.400 -0.215 0.000 2.160 805 K HA -0.166 4.154 4.320 0.000 0.000 0.206 805 K C 1.882 178.387 176.600 -0.158 0.000 1.047 805 K CA 1.892 58.144 56.287 -0.059 0.000 0.930 805 K CB -0.277 32.191 32.500 -0.052 0.000 0.720 805 K HN 0.508 nan 8.250 nan 0.000 0.450 806 I N -2.514 117.910 120.570 -0.244 0.000 3.265 806 I HA -0.018 4.152 4.170 0.000 0.000 0.282 806 I C 2.160 178.035 176.117 -0.403 0.000 1.207 806 I CA 0.706 61.847 61.300 -0.264 0.000 1.449 806 I CB -0.344 37.542 38.000 -0.190 0.000 1.121 806 I HN -0.045 nan 8.210 nan 0.000 0.442 807 T N -0.124 114.069 114.554 -0.602 0.000 2.976 807 T HA 0.186 4.536 4.350 0.000 0.000 0.257 807 T C 0.929 175.159 174.700 -0.784 0.000 1.051 807 T CA 0.122 61.818 62.100 -0.674 0.000 1.141 807 T CB -0.783 67.577 68.868 -0.847 0.000 0.881 807 T HN 0.098 nan 8.240 nan 0.000 0.461 808 V N 5.489 124.929 119.914 -0.790 0.000 2.521 808 V HA 0.247 4.367 4.120 0.000 0.000 0.286 808 V C -1.915 173.794 176.094 -0.642 0.000 1.034 808 V CA -1.973 59.796 62.300 -0.886 0.000 1.045 808 V CB 0.358 31.878 31.823 -0.504 0.000 0.974 808 V HN 0.425 nan 8.190 nan 0.000 0.480 809 P HA 0.025 nan 4.420 nan 0.000 0.262 809 P C 0.524 177.550 177.300 -0.457 0.000 1.182 809 P CA 0.072 62.742 63.100 -0.715 0.000 0.761 809 P CB 0.683 31.694 31.700 -1.149 0.000 0.795 810 K N 2.134 122.364 120.400 -0.283 0.000 2.160 810 K HA -0.195 4.125 4.320 0.000 0.000 0.206 810 K C 0.931 177.495 176.600 -0.061 0.000 1.047 810 K CA 2.120 58.327 56.287 -0.133 0.000 0.930 810 K CB -0.271 32.166 32.500 -0.105 0.000 0.720 810 K HN 0.506 nan 8.250 nan 0.000 0.450 811 D N -0.865 119.473 120.400 -0.104 0.000 2.310 811 D HA -0.144 4.496 4.640 0.000 0.000 0.212 811 D C 0.962 177.430 176.300 0.279 0.000 0.965 811 D CA 0.693 54.724 54.000 0.050 0.000 0.879 811 D CB -0.026 40.799 40.800 0.042 0.000 0.921 811 D HN 0.300 nan 8.370 nan 0.000 0.510 812 W N 0.951 122.250 121.300 -0.002 0.000 3.290 812 W HA 0.457 5.117 4.660 0.000 0.000 0.287 812 W C 1.545 178.096 176.519 0.054 0.000 1.288 812 W CA 0.477 57.833 57.345 0.018 0.000 1.725 812 W CB -0.622 28.842 29.460 0.007 0.000 1.103 812 W HN 0.077 nan 8.180 nan 0.000 0.670 813 G N 0.193 109.144 108.800 0.251 0.000 2.496 813 G HA2 -0.398 3.562 3.960 0.000 0.000 0.243 813 G HA3 -0.398 3.562 3.960 0.000 0.000 0.243 813 G C 0.149 175.179 174.900 0.216 0.000 1.176 813 G CA 1.126 46.334 45.100 0.180 0.000 0.940 813 G HN 0.460 nan 8.290 nan 0.000 0.573 814 Y N -1.002 119.342 120.300 0.074 0.000 3.289 814 Y HA -0.289 4.261 4.550 0.000 0.000 0.420 814 Y C 1.893 177.802 175.900 0.016 0.000 1.397 814 Y CA 2.414 60.540 58.100 0.044 0.000 1.969 814 Y CB -1.574 36.882 38.460 -0.006 0.000 0.897 814 Y HN 0.668 nan 8.280 nan 0.000 0.437 815 N N 0.839 119.526 118.700 -0.022 0.000 2.258 815 N HA -0.126 4.614 4.740 0.000 0.000 0.187 815 N C 1.379 176.821 175.510 -0.113 0.000 1.012 815 N CA 1.890 54.903 53.050 -0.061 0.000 0.870 815 N CB -0.272 38.205 38.487 -0.018 0.000 0.977 815 N HN 0.571 nan 8.380 nan 0.000 0.434 816 R N -0.069 120.356 120.500 -0.125 0.000 2.246 816 R HA 0.213 4.553 4.340 0.000 0.000 0.199 816 R C 0.183 176.383 176.300 -0.167 0.000 0.984 816 R CA 0.053 56.078 56.100 -0.126 0.000 1.015 816 R CB 0.165 30.393 30.300 -0.119 0.000 0.930 816 R HN 0.225 nan 8.270 nan 0.000 0.475 817 I N 1.517 121.916 120.570 -0.285 0.000 2.648 817 I HA -0.067 4.103 4.170 0.000 0.000 0.284 817 I C 0.882 176.926 176.117 -0.121 0.000 1.153 817 I CA 0.486 61.615 61.300 -0.285 0.000 1.426 817 I CB 0.995 38.650 38.000 -0.574 0.000 1.381 817 I HN -0.021 nan 8.210 nan 0.000 0.571 818 T N 5.264 119.769 114.554 -0.082 0.000 2.927 818 T HA 0.331 4.681 4.350 0.000 0.000 0.281 818 T C 0.976 175.551 174.700 -0.208 0.000 0.998 818 T CA -0.890 61.171 62.100 -0.065 0.000 1.019 818 T CB 1.077 69.912 68.868 -0.055 0.000 1.061 818 T HN 0.458 nan 8.240 nan 0.000 0.518 819 L N 2.059 123.085 121.223 -0.328 0.000 2.362 819 L HA 0.098 4.438 4.340 0.000 0.000 0.219 819 L C 2.290 179.063 176.870 -0.163 0.000 1.134 819 L CA 1.385 55.959 54.840 -0.444 0.000 0.807 819 L CB -1.554 40.291 42.059 -0.357 0.000 0.927 819 L HN 0.827 nan 8.230 nan 0.000 0.447 820 Q N -0.460 119.288 119.800 -0.087 0.000 2.331 820 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 820 Q C 1.905 177.902 176.000 -0.005 0.000 0.944 820 Q CA 0.769 56.555 55.803 -0.028 0.000 0.892 820 Q CB -0.395 28.335 28.738 -0.014 0.000 0.983 820 Q HN 0.691 nan 8.270 nan 0.000 0.482 821 Q N 0.455 120.244 119.800 -0.018 0.000 2.083 821 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 821 Q C 2.084 178.125 176.000 0.067 0.000 0.969 821 Q CA 1.150 56.964 55.803 0.018 0.000 0.838 821 Q CB -0.035 28.696 28.738 -0.012 0.000 0.900 821 Q HN 0.338 nan 8.270 nan 0.000 0.436 822 L N 1.406 122.654 121.223 0.042 0.000 2.017 822 L HA -0.215 4.125 4.340 0.000 0.000 0.208 822 L C 2.222 179.154 176.870 0.103 0.000 1.073 822 L CA 2.024 56.940 54.840 0.127 0.000 0.745 822 L CB -0.486 41.640 42.059 0.112 0.000 0.894 822 L HN 0.212 nan 8.230 nan 0.000 0.432 823 E N -0.962 119.264 120.200 0.045 0.000 2.085 823 E HA -0.201 4.149 4.350 0.000 0.000 0.194 823 E C 2.074 178.721 176.600 0.078 0.000 0.994 823 E CA 1.224 57.658 56.400 0.057 0.000 0.801 823 E CB -0.511 29.233 29.700 0.074 0.000 0.743 823 E HN 0.623 nan 8.360 nan 0.000 0.453 824 G N -0.307 108.546 108.800 0.088 0.000 2.408 824 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 824 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 824 G C 1.348 176.324 174.900 0.127 0.000 1.150 824 G CA 0.857 46.014 45.100 0.094 0.000 0.776 824 G HN 0.367 nan 8.290 nan 0.000 0.542 825 Y N 1.210 121.525 120.300 0.026 0.000 2.163 825 Y HA 0.031 4.581 4.550 -0.000 0.000 0.288 825 Y C 2.588 178.498 175.900 0.016 0.000 1.136 825 Y CA 1.086 59.205 58.100 0.032 0.000 1.147 825 Y CB -0.296 38.194 38.460 0.052 0.000 0.987 825 Y HN 0.100 nan 8.280 nan 0.000 0.509 826 L N -0.083 121.094 121.223 -0.077 0.000 2.083 826 L HA -0.260 4.080 4.340 0.000 0.000 0.209 826 L C 1.998 178.833 176.870 -0.057 0.000 1.083 826 L CA 1.860 56.561 54.840 -0.233 0.000 0.752 826 L CB -0.708 41.027 42.059 -0.541 0.000 0.899 826 L HN 0.310 nan 8.230 nan 0.000 0.433 827 N N -1.015 117.719 118.700 0.056 0.000 2.244 827 N HA -0.145 4.595 4.740 0.000 0.000 0.183 827 N C 1.615 177.142 175.510 0.028 0.000 1.016 827 N CA 1.436 54.556 53.050 0.117 0.000 0.866 827 N CB 0.006 38.546 38.487 0.089 0.000 0.980 827 N HN 0.271 nan 8.380 nan 0.000 0.430 828 T N 1.273 115.805 114.554 -0.037 0.000 2.821 828 T HA 0.011 4.361 4.350 0.000 0.000 0.267 828 T C 1.927 176.566 174.700 -0.102 0.000 1.046 828 T CA 0.641 62.705 62.100 -0.060 0.000 1.139 828 T CB -0.070 68.762 68.868 -0.060 0.000 0.871 828 T HN 0.159 nan 8.240 nan 0.000 0.454 829 L N 0.650 121.756 121.223 -0.194 0.000 2.141 829 L HA 0.021 4.361 4.340 0.000 0.000 0.209 829 L C 2.966 179.815 176.870 -0.034 0.000 1.094 829 L CA 0.920 55.660 54.840 -0.166 0.000 0.763 829 L CB -0.588 41.319 42.059 -0.254 0.000 0.908 829 L HN 0.229 nan 8.230 nan 0.000 0.437 830 A N -0.188 122.653 122.820 0.034 0.000 1.929 830 A HA -0.216 4.104 4.320 0.000 0.000 0.216 830 A C 1.869 179.481 177.584 0.046 0.000 1.176 830 A CA 1.794 53.889 52.037 0.095 0.000 0.628 830 A CB -0.481 18.637 19.000 0.196 0.000 0.816 830 A HN 0.317 nan 8.150 nan 0.000 0.444 831 D N -0.208 120.205 120.400 0.023 0.000 2.144 831 D HA -0.054 4.586 4.640 0.000 0.000 0.199 831 D C 1.465 177.768 176.300 0.004 0.000 0.984 831 D CA 1.080 55.086 54.000 0.010 0.000 0.834 831 D CB 0.066 40.868 40.800 0.003 0.000 0.955 831 D HN 0.663 nan 8.370 nan 0.000 0.465 832 E N -1.100 119.098 120.200 -0.004 0.000 4.599 832 E HA 0.318 4.668 4.350 0.000 0.000 0.511 832 E C 0.861 177.463 176.600 0.004 0.000 1.366 832 E CA 0.212 56.609 56.400 -0.005 0.000 3.281 832 E CB 0.134 29.824 29.700 -0.016 0.000 1.717 832 E HN 0.181 nan 8.360 nan 0.000 0.617 833 G N -0.448 108.355 108.800 0.004 0.000 3.969 833 G HA2 0.046 4.006 3.960 0.000 0.000 0.291 833 G HA3 0.046 4.006 3.960 0.000 0.000 0.291 833 G C 0.803 175.710 174.900 0.013 0.000 1.016 833 G CA -0.296 44.811 45.100 0.011 0.000 0.819 833 G HN 0.165 nan 8.290 nan 0.000 0.493 834 R N -0.516 119.988 120.500 0.007 0.000 2.090 834 R HA 0.255 4.595 4.340 0.000 0.000 0.228 834 R C 0.306 176.620 176.300 0.023 0.000 1.110 834 R CA 0.697 56.800 56.100 0.005 0.000 0.973 834 R CB -0.004 30.287 30.300 -0.015 0.000 0.869 834 R HN 0.259 nan 8.270 nan 0.000 0.440 835 L N 0.172 121.421 121.223 0.043 0.000 2.323 835 L HA 0.440 4.780 4.340 0.000 0.000 0.265 835 L C -0.797 176.136 176.870 0.105 0.000 1.012 835 L CA -0.978 53.916 54.840 0.090 0.000 0.820 835 L CB 2.037 44.185 42.059 0.148 0.000 1.334 835 L HN -0.113 nan 8.230 nan 0.000 0.427 836 K N 0.253 120.716 120.400 0.104 0.000 2.323 836 K HA 0.215 4.535 4.320 0.000 0.000 0.259 836 K C -0.200 176.431 176.600 0.051 0.000 0.947 836 K CA -0.545 55.785 56.287 0.071 0.000 0.819 836 K CB 1.602 34.118 32.500 0.027 0.000 1.109 836 K HN 0.408 nan 8.250 nan 0.000 0.429 837 Y N 5.710 125.951 120.300 -0.098 0.000 2.194 837 Y HA 0.002 4.552 4.550 0.000 0.000 0.239 837 Y C 0.280 176.030 175.900 -0.251 0.000 1.040 837 Y CA 1.805 59.721 58.100 -0.307 0.000 1.036 837 Y CB 0.146 38.437 38.460 -0.283 0.000 0.992 837 Y HN 0.620 nan 8.280 nan 0.000 0.486 838 I N -0.802 119.546 120.570 -0.371 0.000 6.358 838 I HA -0.086 4.084 4.170 0.000 0.000 0.156 838 I C -0.226 175.577 176.117 -0.523 0.000 1.824 838 I CA -0.132 60.943 61.300 -0.376 0.000 2.037 838 I CB -1.360 36.438 38.000 -0.337 0.000 3.476 838 I HN 0.640 nan 8.210 nan 0.000 0.169 839 A N 5.449 128.198 122.820 -0.118 0.000 2.655 839 A HA 0.049 4.369 4.320 0.000 0.000 0.226 839 A C 1.423 178.950 177.584 -0.095 0.000 1.081 839 A CA 1.625 53.666 52.037 0.007 0.000 0.802 839 A CB -0.098 18.919 19.000 0.027 0.000 0.973 839 A HN 1.119 nan 8.150 nan 0.000 0.501 840 N N -0.682 118.028 118.700 0.016 0.000 2.962 840 N HA -0.207 4.533 4.740 0.000 0.000 0.206 840 N C 0.838 176.344 175.510 -0.007 0.000 0.907 840 N CA 2.292 55.342 53.050 -0.001 0.000 1.029 840 N CB -1.447 37.019 38.487 -0.035 0.000 1.009 840 N HN 2.348 nan 8.380 nan 0.000 0.587 841 G N -0.279 108.444 108.800 -0.128 0.000 2.148 841 G HA2 -0.129 3.831 3.960 0.000 0.000 0.157 841 G HA3 -0.129 3.831 3.960 0.000 0.000 0.157 841 G C -0.171 174.581 174.900 -0.246 0.000 1.012 841 G CA 0.562 45.618 45.100 -0.074 0.000 0.677 841 G HN 1.154 nan 8.290 nan 0.000 0.506 842 S N -0.525 114.852 115.700 -0.538 0.000 2.568 842 S HA 0.844 5.314 4.470 0.000 0.000 0.302 842 S C -0.817 173.503 174.600 -0.467 0.000 1.082 842 S CA -0.997 57.028 58.200 -0.292 0.000 1.009 842 S CB 2.085 65.181 63.200 -0.172 0.000 1.069 842 S HN 0.436 nan 8.310 nan 0.000 0.500 843 Y N 0.424 120.641 120.300 -0.138 0.000 2.352 843 Y HA 0.604 5.154 4.550 -0.000 0.000 0.339 843 Y C 0.402 176.269 175.900 -0.054 0.000 0.992 843 Y CA -0.742 57.317 58.100 -0.068 0.000 1.100 843 Y CB 1.446 39.924 38.460 0.030 0.000 1.192 843 Y HN 0.870 nan 8.280 nan 0.000 0.458 844 E N 3.308 123.556 120.200 0.080 0.000 2.227 844 E HA 0.487 4.837 4.350 0.000 0.000 0.268 844 E C -1.274 175.362 176.600 0.060 0.000 0.907 844 E CA -0.918 55.506 56.400 0.041 0.000 0.786 844 E CB 1.861 31.555 29.700 -0.010 0.000 1.191 844 E HN 0.749 nan 8.360 nan 0.000 0.411 845 I N 3.688 124.284 120.570 0.043 0.000 2.581 845 I HA 0.187 4.357 4.170 0.000 0.000 0.288 845 I C -0.403 175.729 176.117 0.025 0.000 1.047 845 I CA -0.548 60.775 61.300 0.039 0.000 1.374 845 I CB 1.009 39.027 38.000 0.030 0.000 1.423 845 I HN 0.367 nan 8.210 nan 0.000 0.549 846 V N 0.000 119.928 119.914 0.024 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 31.833 31.823 0.017 0.000 0.000 846 V HN 0.000 nan 8.190 nan 0.000 0.000