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_C 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 0.000 176.552 176.600 -0.080 0.000 0.000 773 K CA 0.000 56.168 56.287 -0.199 0.000 0.000 773 K CB 0.000 32.279 32.500 -0.369 0.000 0.000 774 Y N 0.421 120.681 120.300 -0.067 0.000 2.631 774 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 774 Y C 0.873 176.715 175.900 -0.096 0.000 1.118 774 Y CA -1.318 56.743 58.100 -0.065 0.000 1.206 774 Y CB 0.901 39.332 38.460 -0.048 0.000 1.337 774 Y HN -0.152 nan 8.280 nan 0.000 0.515 775 E N 0.458 120.712 120.200 0.091 0.000 2.152 775 E HA -0.091 4.260 4.350 0.000 0.000 0.192 775 E C 1.829 178.332 176.600 -0.162 0.000 0.983 775 E CA 0.845 57.198 56.400 -0.079 0.000 0.818 775 E CB 0.025 29.710 29.700 -0.026 0.000 0.758 775 E HN 0.675 nan 8.360 nan 0.000 0.467 776 L N 0.737 121.821 121.223 -0.233 0.000 2.083 776 L HA -0.164 4.176 4.340 0.000 0.000 0.209 776 L C 2.525 179.243 176.870 -0.254 0.000 1.083 776 L CA 1.186 55.846 54.840 -0.298 0.000 0.752 776 L CB -0.646 41.141 42.059 -0.454 0.000 0.899 776 L HN 0.137 nan 8.230 nan 0.000 0.433 777 T N 0.296 114.724 114.554 -0.210 0.000 2.746 777 T HA -0.128 4.223 4.350 0.000 0.000 0.267 777 T C 1.990 176.699 174.700 0.014 0.000 1.039 777 T CA 1.167 63.262 62.100 -0.007 0.000 1.142 777 T CB -0.196 68.793 68.868 0.201 0.000 0.866 777 T HN 0.184 nan 8.240 nan 0.000 0.444 778 L N 0.793 121.947 121.223 -0.115 0.000 2.093 778 L HA -0.115 4.226 4.340 0.000 0.000 0.208 778 L C 2.883 179.552 176.870 -0.335 0.000 1.085 778 L CA 1.286 55.920 54.840 -0.345 0.000 0.755 778 L CB -0.507 41.014 42.059 -0.897 0.000 0.904 778 L HN 0.319 nan 8.230 nan 0.000 0.435 779 Q N 0.287 119.946 119.800 -0.234 0.000 2.084 779 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 779 Q C 2.332 178.337 176.000 0.009 0.000 0.978 779 Q CA 1.424 57.199 55.803 -0.046 0.000 0.844 779 Q CB 0.075 28.776 28.738 -0.062 0.000 0.898 779 Q HN 0.368 nan 8.270 nan 0.000 0.426 780 R N -0.097 120.380 120.500 -0.038 0.000 2.189 780 R HA -0.055 4.286 4.340 0.000 0.000 0.223 780 R C 2.066 178.505 176.300 0.232 0.000 1.092 780 R CA 1.336 57.419 56.100 -0.029 0.000 0.989 780 R CB 0.113 30.299 30.300 -0.190 0.000 0.876 780 R HN 0.307 nan 8.270 nan 0.000 0.457 781 S N -0.316 115.538 115.700 0.257 0.000 2.556 781 S HA 0.073 4.543 4.470 0.000 0.000 0.216 781 S C 1.707 176.521 174.600 0.357 0.000 0.970 781 S CA -0.288 58.151 58.200 0.398 0.000 0.912 781 S CB 0.089 63.419 63.200 0.218 0.000 0.790 781 S HN 0.240 nan 8.310 nan 0.000 0.504 782 L N 1.886 123.273 121.223 0.275 0.000 2.043 782 L HA -0.016 4.324 4.340 0.000 0.000 0.212 782 L C -1.007 175.944 176.870 0.135 0.000 1.075 782 L CA 1.741 56.730 54.840 0.248 0.000 0.752 782 L CB -1.203 40.990 42.059 0.224 0.000 0.891 782 L HN 0.255 nan 8.230 nan 0.000 0.432 783 P HA -0.157 nan 4.420 nan 0.000 0.218 783 P C 1.185 178.343 177.300 -0.237 0.000 1.149 783 P CA 1.543 64.551 63.100 -0.154 0.000 0.817 783 P CB -0.031 31.482 31.700 -0.312 0.000 0.785 784 F N -1.554 118.435 119.950 0.065 0.000 2.293 784 F HA 0.013 4.540 4.527 0.000 0.000 0.297 784 F C 2.231 178.066 175.800 0.059 0.000 1.089 784 F CA 0.708 58.729 58.000 0.035 0.000 1.377 784 F CB -1.002 37.977 39.000 -0.035 0.000 1.051 784 F HN -0.182 nan 8.300 nan 0.000 0.511 785 I N 0.187 120.889 120.570 0.219 0.000 2.202 785 I HA -0.247 3.924 4.170 0.000 0.000 0.242 785 I C 2.214 178.399 176.117 0.114 0.000 1.091 785 I CA 1.476 62.873 61.300 0.162 0.000 1.368 785 I CB -0.443 37.649 38.000 0.152 0.000 1.058 785 I HN 0.169 nan 8.210 nan 0.000 0.410 786 E N 0.802 121.047 120.200 0.075 0.000 2.051 786 E HA -0.178 4.172 4.350 0.000 0.000 0.192 786 E C 2.303 178.927 176.600 0.040 0.000 0.991 786 E CA 1.314 57.739 56.400 0.041 0.000 0.799 786 E CB -0.422 29.285 29.700 0.012 0.000 0.748 786 E HN 0.594 nan 8.360 nan 0.000 0.449 787 G N 1.552 110.370 108.800 0.029 0.000 2.440 787 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 787 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 787 G C 1.545 176.501 174.900 0.094 0.000 1.154 787 G CA 0.943 46.067 45.100 0.040 0.000 0.767 787 G HN 0.131 nan 8.290 nan 0.000 0.552 788 M N -0.026 119.671 119.600 0.162 0.000 2.065 788 M HA -0.022 4.458 4.480 0.000 0.000 0.259 788 M C 2.494 178.834 176.300 0.066 0.000 1.069 788 M CA 1.535 56.949 55.300 0.190 0.000 1.110 788 M CB -0.227 32.556 32.600 0.305 0.000 1.328 788 M HN 0.213 nan 8.290 nan 0.000 0.405 789 L N -0.757 120.505 121.223 0.065 0.000 2.201 789 L HA -0.166 4.174 4.340 0.000 0.000 0.212 789 L C 2.237 179.120 176.870 0.022 0.000 1.105 789 L CA 1.235 56.097 54.840 0.037 0.000 0.775 789 L CB -0.908 41.183 42.059 0.053 0.000 0.913 789 L HN 0.386 nan 8.230 nan 0.000 0.440 790 T N -0.769 113.801 114.554 0.027 0.000 2.812 790 T HA -0.076 4.274 4.350 0.000 0.000 0.264 790 T C 1.737 176.443 174.700 0.010 0.000 1.042 790 T CA 1.077 63.186 62.100 0.016 0.000 1.140 790 T CB -0.117 68.760 68.868 0.015 0.000 0.870 790 T HN 0.293 nan 8.240 nan 0.000 0.445 791 N N 1.208 119.918 118.700 0.016 0.000 2.171 791 N HA 0.089 4.829 4.740 0.000 0.000 0.184 791 N C 1.636 177.136 175.510 -0.017 0.000 1.021 791 N CA 0.870 53.924 53.050 0.007 0.000 0.854 791 N CB -0.155 38.348 38.487 0.027 0.000 0.994 791 N HN 0.350 nan 8.380 nan 0.000 0.426 792 L N -0.432 120.769 121.223 -0.036 0.000 2.590 792 L HA 0.288 4.628 4.340 0.000 0.000 0.227 792 L C 1.105 177.945 176.870 -0.049 0.000 1.099 792 L CA -0.012 54.790 54.840 -0.063 0.000 0.872 792 L CB -0.164 41.819 42.059 -0.127 0.000 1.088 792 L HN 0.127 nan 8.230 nan 0.000 0.479 793 G N 0.584 109.366 108.800 -0.029 0.000 2.660 793 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 793 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 793 G C -0.102 174.785 174.900 -0.021 0.000 1.345 793 G CA -0.533 44.553 45.100 -0.023 0.000 0.877 793 G HN 0.369 nan 8.290 nan 0.000 0.549 794 A N -0.342 122.464 122.820 -0.023 0.000 2.540 794 A HA 0.577 4.897 4.320 0.000 0.000 0.239 794 A C 0.661 178.233 177.584 -0.021 0.000 1.061 794 A CA 1.348 53.374 52.037 -0.018 0.000 0.758 794 A CB -0.098 18.872 19.000 -0.050 0.000 0.991 794 A HN 1.043 nan 8.150 nan 0.000 0.502 795 M N 1.765 121.375 119.600 0.015 0.000 2.572 795 M HA 0.352 4.832 4.480 0.000 0.000 0.299 795 M C -0.249 176.084 176.300 0.056 0.000 1.205 795 M CA -0.488 54.813 55.300 0.002 0.000 0.876 795 M CB 2.449 35.040 32.600 -0.016 0.000 1.728 795 M HN 0.632 nan 8.290 nan 0.000 0.458 796 K N 1.293 121.687 120.400 -0.010 0.000 2.154 796 K HA 0.253 4.573 4.320 0.000 0.000 0.264 796 K C 0.748 177.390 176.600 0.069 0.000 1.008 796 K CA -0.611 55.703 56.287 0.045 0.000 0.937 796 K CB 1.154 33.654 32.500 -0.000 0.000 1.002 796 K HN 0.557 nan 8.250 nan 0.000 0.469 797 L N 3.770 125.143 121.223 0.250 0.000 2.010 797 L HA -0.269 4.071 4.340 0.000 0.000 0.219 797 L C 2.567 179.550 176.870 0.189 0.000 1.077 797 L CA 2.257 57.247 54.840 0.251 0.000 0.773 797 L CB -1.116 41.134 42.059 0.319 0.000 0.892 797 L HN 0.863 nan 8.230 nan 0.000 0.436 798 H N -0.675 118.493 119.070 0.163 0.000 2.456 798 H HA -0.109 4.447 4.556 0.000 0.000 0.296 798 H C 1.744 177.185 175.328 0.188 0.000 1.079 798 H CA 0.916 57.069 56.048 0.175 0.000 1.322 798 H CB -0.271 29.570 29.762 0.132 0.000 1.388 798 H HN 0.295 nan 8.280 nan 0.000 0.538 799 K N 0.993 121.169 120.400 -0.373 0.000 2.116 799 K HA 0.079 4.399 4.320 0.000 0.000 0.203 799 K C 2.567 179.180 176.600 0.021 0.000 1.052 799 K CA 0.505 56.681 56.287 -0.185 0.000 0.952 799 K CB -0.114 32.219 32.500 -0.278 0.000 0.729 799 K HN 0.368 nan 8.250 nan 0.000 0.446 800 I N 0.406 121.009 120.570 0.055 0.000 2.179 800 I HA -0.304 3.866 4.170 0.000 0.000 0.242 800 I C 2.535 178.778 176.117 0.209 0.000 1.088 800 I CA 1.362 62.744 61.300 0.136 0.000 1.357 800 I CB -0.375 37.693 38.000 0.113 0.000 1.051 800 I HN 0.198 nan 8.210 nan 0.000 0.409 801 H N 0.964 120.117 119.070 0.139 0.000 2.319 801 H HA -0.140 4.416 4.556 0.000 0.000 0.299 801 H C 2.441 177.892 175.328 0.204 0.000 1.092 801 H CA 2.049 58.225 56.048 0.214 0.000 1.302 801 H CB -0.109 29.786 29.762 0.222 0.000 1.373 801 H HN 0.123 nan 8.280 nan 0.000 0.497 802 S N -0.353 115.447 115.700 0.167 0.000 2.368 802 S HA -0.143 4.327 4.470 0.000 0.000 0.225 802 S C 1.943 176.604 174.600 0.101 0.000 1.030 802 S CA 1.153 59.408 58.200 0.091 0.000 0.999 802 S CB -0.540 62.743 63.200 0.138 0.000 0.844 802 S HN 0.396 nan 8.310 nan 0.000 0.459 803 F N 2.035 121.958 119.950 -0.044 0.000 2.134 803 F HA -0.027 4.500 4.527 0.000 0.000 0.299 803 F C 1.653 177.367 175.800 -0.143 0.000 1.097 803 F CA 0.728 58.686 58.000 -0.069 0.000 1.264 803 F CB -0.526 38.449 39.000 -0.042 0.000 1.001 803 F HN 0.073 nan 8.300 nan 0.000 0.479 804 L N 0.416 121.532 121.223 -0.179 0.000 2.083 804 L HA -0.210 4.130 4.340 0.000 0.000 0.209 804 L C 2.265 178.819 176.870 -0.526 0.000 1.083 804 L CA 1.599 56.104 54.840 -0.558 0.000 0.752 804 L CB -1.157 40.297 42.059 -1.007 0.000 0.899 804 L HN 0.046 nan 8.230 nan 0.000 0.433 805 K N -0.194 120.064 120.400 -0.236 0.000 2.103 805 K HA -0.157 4.164 4.320 0.000 0.000 0.207 805 K C 1.929 178.438 176.600 -0.152 0.000 1.048 805 K CA 1.894 58.144 56.287 -0.062 0.000 0.930 805 K CB -0.272 32.199 32.500 -0.049 0.000 0.716 805 K HN 0.502 nan 8.250 nan 0.000 0.444 806 I N -2.262 118.170 120.570 -0.229 0.000 3.265 806 I HA -0.026 4.144 4.170 0.000 0.000 0.282 806 I C 2.143 178.030 176.117 -0.383 0.000 1.207 806 I CA 0.884 62.034 61.300 -0.249 0.000 1.449 806 I CB -0.339 37.555 38.000 -0.176 0.000 1.121 806 I HN -0.029 nan 8.210 nan 0.000 0.442 807 T N -0.321 113.891 114.554 -0.570 0.000 3.009 807 T HA 0.211 4.561 4.350 0.000 0.000 0.258 807 T C 0.891 175.123 174.700 -0.780 0.000 1.063 807 T CA 0.060 61.774 62.100 -0.643 0.000 1.139 807 T CB -0.687 67.700 68.868 -0.802 0.000 0.890 807 T HN 0.096 nan 8.240 nan 0.000 0.471 808 V N 5.431 124.872 119.914 -0.788 0.000 2.521 808 V HA 0.262 4.383 4.120 0.000 0.000 0.286 808 V C -1.944 173.759 176.094 -0.652 0.000 1.034 808 V CA -2.016 59.742 62.300 -0.904 0.000 1.045 808 V CB 0.474 31.983 31.823 -0.523 0.000 0.974 808 V HN 0.413 nan 8.190 nan 0.000 0.480 809 P HA 0.019 nan 4.420 nan 0.000 0.262 809 P C 0.565 177.589 177.300 -0.460 0.000 1.182 809 P CA 0.098 62.765 63.100 -0.721 0.000 0.761 809 P CB 0.678 31.687 31.700 -1.152 0.000 0.795 810 K N 2.235 122.463 120.400 -0.287 0.000 2.127 810 K HA -0.209 4.112 4.320 0.000 0.000 0.208 810 K C 1.038 177.598 176.600 -0.066 0.000 1.047 810 K CA 2.281 58.484 56.287 -0.139 0.000 0.927 810 K CB -0.294 32.141 32.500 -0.108 0.000 0.716 810 K HN 0.512 nan 8.250 nan 0.000 0.450 811 D N -0.757 119.580 120.400 -0.105 0.000 2.264 811 D HA -0.159 4.481 4.640 0.000 0.000 0.208 811 D C 1.085 177.542 176.300 0.261 0.000 0.966 811 D CA 0.752 54.778 54.000 0.043 0.000 0.864 811 D CB -0.065 40.757 40.800 0.037 0.000 0.933 811 D HN 0.309 nan 8.370 nan 0.000 0.499 812 W N 0.961 122.258 121.300 -0.005 0.000 3.256 812 W HA 0.427 5.087 4.660 0.001 0.000 0.269 812 W C 1.615 178.164 176.519 0.050 0.000 1.310 812 W CA 0.598 57.952 57.345 0.014 0.000 1.673 812 W CB -0.718 28.742 29.460 -0.000 0.000 1.115 812 W HN 0.103 nan 8.180 nan 0.000 0.686 813 G N 0.130 109.072 108.800 0.237 0.000 2.554 813 G HA2 -0.417 3.543 3.960 0.000 0.000 0.253 813 G HA3 -0.417 3.543 3.960 0.000 0.000 0.253 813 G C 0.237 175.258 174.900 0.203 0.000 1.172 813 G CA 1.192 46.394 45.100 0.169 0.000 0.950 813 G HN 0.457 nan 8.290 nan 0.000 0.557 814 Y N -0.723 119.617 120.300 0.067 0.000 3.292 814 Y HA -0.296 4.254 4.550 0.000 0.000 0.425 814 Y C 1.856 177.761 175.900 0.009 0.000 1.369 814 Y CA 2.513 60.635 58.100 0.036 0.000 2.058 814 Y CB -1.604 36.846 38.460 -0.018 0.000 0.895 814 Y HN 0.659 nan 8.280 nan 0.000 0.449 815 N N 0.785 119.473 118.700 -0.020 0.000 2.348 815 N HA -0.106 4.634 4.740 0.000 0.000 0.185 815 N C 1.350 176.790 175.510 -0.115 0.000 1.019 815 N CA 1.795 54.811 53.050 -0.057 0.000 0.880 815 N CB -0.268 38.210 38.487 -0.015 0.000 0.965 815 N HN 0.561 nan 8.380 nan 0.000 0.437 816 R N -0.133 120.285 120.500 -0.137 0.000 2.276 816 R HA 0.233 4.573 4.340 0.000 0.000 0.196 816 R C 0.081 176.274 176.300 -0.178 0.000 0.961 816 R CA 0.011 56.030 56.100 -0.135 0.000 1.024 816 R CB 0.238 30.461 30.300 -0.128 0.000 0.940 816 R HN 0.226 nan 8.270 nan 0.000 0.480 817 I N 1.272 121.658 120.570 -0.307 0.000 2.556 817 I HA -0.036 4.135 4.170 0.000 0.000 0.284 817 I C 0.880 176.925 176.117 -0.119 0.000 1.114 817 I CA 0.316 61.437 61.300 -0.298 0.000 1.418 817 I CB 1.247 38.894 38.000 -0.588 0.000 1.394 817 I HN -0.062 nan 8.210 nan 0.000 0.552 818 T N 5.086 119.591 114.554 -0.081 0.000 2.881 818 T HA 0.315 4.665 4.350 0.000 0.000 0.278 818 T C 1.023 175.599 174.700 -0.207 0.000 0.982 818 T CA -0.832 61.227 62.100 -0.069 0.000 0.989 818 T CB 1.006 69.839 68.868 -0.060 0.000 1.058 818 T HN 0.460 nan 8.240 nan 0.000 0.529 819 L N 1.856 122.883 121.223 -0.327 0.000 2.291 819 L HA 0.098 4.438 4.340 0.000 0.000 0.214 819 L C 2.389 179.164 176.870 -0.159 0.000 1.120 819 L CA 1.333 55.911 54.840 -0.437 0.000 0.799 819 L CB -1.567 40.273 42.059 -0.365 0.000 0.925 819 L HN 0.817 nan 8.230 nan 0.000 0.446 820 Q N -0.176 119.572 119.800 -0.087 0.000 2.245 820 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 820 Q C 1.925 177.921 176.000 -0.007 0.000 0.955 820 Q CA 1.055 56.840 55.803 -0.030 0.000 0.870 820 Q CB -0.482 28.246 28.738 -0.018 0.000 0.945 820 Q HN 0.702 nan 8.270 nan 0.000 0.461 821 Q N 0.465 120.254 119.800 -0.018 0.000 2.123 821 Q HA -0.085 4.256 4.340 0.000 0.000 0.199 821 Q C 2.105 178.146 176.000 0.068 0.000 0.966 821 Q CA 1.159 56.972 55.803 0.016 0.000 0.845 821 Q CB -0.044 28.686 28.738 -0.014 0.000 0.907 821 Q HN 0.343 nan 8.270 nan 0.000 0.439 822 L N 1.274 122.530 121.223 0.054 0.000 2.027 822 L HA -0.183 4.157 4.340 0.000 0.000 0.206 822 L C 2.208 179.138 176.870 0.101 0.000 1.074 822 L CA 1.995 56.919 54.840 0.140 0.000 0.745 822 L CB -0.465 41.685 42.059 0.152 0.000 0.898 822 L HN 0.192 nan 8.230 nan 0.000 0.433 823 E N -0.854 119.373 120.200 0.045 0.000 2.110 823 E HA -0.185 4.165 4.350 0.000 0.000 0.193 823 E C 2.084 178.723 176.600 0.064 0.000 0.988 823 E CA 1.190 57.619 56.400 0.048 0.000 0.804 823 E CB -0.508 29.233 29.700 0.068 0.000 0.745 823 E HN 0.610 nan 8.360 nan 0.000 0.458 824 G N -0.215 108.632 108.800 0.079 0.000 2.418 824 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 824 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 824 G C 1.355 176.331 174.900 0.126 0.000 1.158 824 G CA 0.890 46.043 45.100 0.088 0.000 0.771 824 G HN 0.370 nan 8.290 nan 0.000 0.545 825 Y N 1.226 121.535 120.300 0.015 0.000 2.200 825 Y HA 0.039 4.590 4.550 0.000 0.000 0.290 825 Y C 2.597 178.494 175.900 -0.004 0.000 1.137 825 Y CA 1.041 59.153 58.100 0.020 0.000 1.163 825 Y CB -0.308 38.178 38.460 0.043 0.000 0.988 825 Y HN 0.101 nan 8.280 nan 0.000 0.518 826 L N -0.120 121.040 121.223 -0.104 0.000 2.083 826 L HA -0.257 4.083 4.340 0.000 0.000 0.209 826 L C 1.968 178.779 176.870 -0.098 0.000 1.083 826 L CA 1.826 56.492 54.840 -0.289 0.000 0.752 826 L CB -0.673 40.978 42.059 -0.680 0.000 0.899 826 L HN 0.308 nan 8.230 nan 0.000 0.433 827 N N -1.064 117.650 118.700 0.024 0.000 2.244 827 N HA -0.136 4.604 4.740 0.000 0.000 0.183 827 N C 1.648 177.172 175.510 0.022 0.000 1.016 827 N CA 1.382 54.490 53.050 0.098 0.000 0.866 827 N CB 0.029 38.560 38.487 0.074 0.000 0.980 827 N HN 0.247 nan 8.380 nan 0.000 0.430 828 T N 1.435 115.970 114.554 -0.033 0.000 2.777 828 T HA -0.024 4.326 4.350 0.000 0.000 0.266 828 T C 1.955 176.599 174.700 -0.093 0.000 1.040 828 T CA 0.736 62.806 62.100 -0.049 0.000 1.141 828 T CB -0.155 68.690 68.868 -0.039 0.000 0.868 828 T HN 0.149 nan 8.240 nan 0.000 0.444 829 L N 0.751 121.859 121.223 -0.192 0.000 2.093 829 L HA -0.036 4.304 4.340 0.000 0.000 0.208 829 L C 3.043 179.892 176.870 -0.035 0.000 1.085 829 L CA 1.133 55.875 54.840 -0.163 0.000 0.755 829 L CB -0.692 41.212 42.059 -0.258 0.000 0.904 829 L HN 0.228 nan 8.230 nan 0.000 0.435 830 A N -0.135 122.705 122.820 0.034 0.000 1.930 830 A HA -0.247 4.074 4.320 0.000 0.000 0.217 830 A C 1.892 179.507 177.584 0.051 0.000 1.175 830 A CA 2.025 54.121 52.037 0.097 0.000 0.627 830 A CB -0.570 18.552 19.000 0.203 0.000 0.815 830 A HN 0.346 nan 8.150 nan 0.000 0.443 831 D N -0.224 120.193 120.400 0.028 0.000 2.144 831 D HA -0.047 4.593 4.640 0.000 0.000 0.199 831 D C 1.306 177.612 176.300 0.010 0.000 0.984 831 D CA 1.023 55.033 54.000 0.016 0.000 0.834 831 D CB 0.038 40.843 40.800 0.009 0.000 0.955 831 D HN 0.672 nan 8.370 nan 0.000 0.465 832 E N -1.212 118.988 120.200 0.000 0.000 3.570 832 E HA 0.346 4.697 4.350 0.000 0.000 0.298 832 E C 0.884 177.488 176.600 0.006 0.000 1.489 832 E CA 0.077 56.476 56.400 -0.001 0.000 1.457 832 E CB 0.256 29.948 29.700 -0.013 0.000 1.247 832 E HN 0.168 nan 8.360 nan 0.000 0.778 833 G N -0.332 108.471 108.800 0.006 0.000 3.690 833 G HA2 0.010 3.970 3.960 0.000 0.000 0.283 833 G HA3 0.010 3.970 3.960 0.000 0.000 0.283 833 G C 0.924 175.832 174.900 0.013 0.000 1.057 833 G CA -0.253 44.855 45.100 0.013 0.000 0.821 833 G HN 0.221 nan 8.290 nan 0.000 0.526 834 R N -0.621 119.883 120.500 0.007 0.000 2.090 834 R HA 0.220 4.560 4.340 0.000 0.000 0.228 834 R C 0.342 176.656 176.300 0.022 0.000 1.110 834 R CA 0.725 56.828 56.100 0.004 0.000 0.973 834 R CB -0.025 30.264 30.300 -0.018 0.000 0.869 834 R HN 0.267 nan 8.270 nan 0.000 0.440 835 L N -0.032 121.217 121.223 0.043 0.000 2.309 835 L HA 0.439 4.779 4.340 0.000 0.000 0.261 835 L C -0.793 176.141 176.870 0.106 0.000 1.021 835 L CA -0.991 53.904 54.840 0.091 0.000 0.823 835 L CB 2.007 44.156 42.059 0.150 0.000 1.366 835 L HN -0.126 nan 8.230 nan 0.000 0.423 836 K N 0.325 120.788 120.400 0.106 0.000 2.450 836 K HA 0.204 4.524 4.320 0.000 0.000 0.257 836 K C -0.150 176.480 176.600 0.050 0.000 0.953 836 K CA -0.549 55.781 56.287 0.071 0.000 0.844 836 K CB 1.397 33.911 32.500 0.023 0.000 1.103 836 K HN 0.419 nan 8.250 nan 0.000 0.429 837 Y N 5.856 126.108 120.300 -0.079 0.000 2.108 837 Y HA -0.060 4.490 4.550 0.000 0.000 0.232 837 Y C 0.306 176.060 175.900 -0.243 0.000 1.037 837 Y CA 1.891 59.824 58.100 -0.279 0.000 1.027 837 Y CB 0.107 38.419 38.460 -0.246 0.000 0.969 837 Y HN 0.625 nan 8.280 nan 0.000 0.498 838 I N -1.016 119.229 120.570 -0.541 0.000 6.186 838 I HA -0.078 4.092 4.170 0.000 0.000 0.277 838 I C -0.222 175.484 176.117 -0.685 0.000 1.822 838 I CA -0.128 60.879 61.300 -0.487 0.000 2.037 838 I CB -1.391 36.381 38.000 -0.380 0.000 3.450 838 I HN 0.640 nan 8.210 nan 0.000 0.169 839 A N 5.505 128.170 122.820 -0.259 0.000 2.642 839 A HA 0.062 4.383 4.320 0.000 0.000 0.228 839 A C 1.417 178.902 177.584 -0.165 0.000 1.045 839 A CA 1.615 53.594 52.037 -0.097 0.000 0.760 839 A CB -0.098 18.890 19.000 -0.019 0.000 0.958 839 A HN 1.121 nan 8.150 nan 0.000 0.505 840 N N -0.570 118.109 118.700 -0.035 0.000 2.962 840 N HA -0.207 4.534 4.740 0.000 0.000 0.206 840 N C 0.826 176.324 175.510 -0.020 0.000 0.907 840 N CA 2.274 55.309 53.050 -0.024 0.000 1.029 840 N CB -1.439 37.017 38.487 -0.051 0.000 1.009 840 N HN 2.324 nan 8.380 nan 0.000 0.587 841 G N -0.329 108.393 108.800 -0.129 0.000 2.151 841 G HA2 -0.111 3.849 3.960 0.000 0.000 0.140 841 G HA3 -0.111 3.849 3.960 0.000 0.000 0.140 841 G C -0.200 174.588 174.900 -0.187 0.000 1.020 841 G CA 0.537 45.621 45.100 -0.026 0.000 0.688 841 G HN 1.152 nan 8.290 nan 0.000 0.500 842 S N -0.473 114.926 115.700 -0.503 0.000 2.568 842 S HA 0.839 5.309 4.470 0.000 0.000 0.302 842 S C -0.787 173.535 174.600 -0.463 0.000 1.082 842 S CA -0.972 57.048 58.200 -0.300 0.000 1.009 842 S CB 2.101 65.196 63.200 -0.175 0.000 1.069 842 S HN 0.407 nan 8.310 nan 0.000 0.500 843 Y N 0.531 120.787 120.300 -0.074 0.000 2.360 843 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 843 Y C 0.480 176.361 175.900 -0.033 0.000 1.039 843 Y CA -0.665 57.423 58.100 -0.020 0.000 1.109 843 Y CB 1.463 39.960 38.460 0.063 0.000 1.201 843 Y HN 0.866 nan 8.280 nan 0.000 0.458 844 E N 3.014 123.267 120.200 0.089 0.000 2.256 844 E HA 0.481 4.831 4.350 0.000 0.000 0.267 844 E C -1.399 175.239 176.600 0.063 0.000 0.892 844 E CA -0.967 55.460 56.400 0.045 0.000 0.775 844 E CB 2.028 31.721 29.700 -0.011 0.000 1.207 844 E HN 0.735 nan 8.360 nan 0.000 0.420 845 I N 3.532 124.129 120.570 0.045 0.000 2.581 845 I HA 0.192 4.362 4.170 0.000 0.000 0.288 845 I C -0.390 175.742 176.117 0.025 0.000 1.047 845 I CA -0.517 60.807 61.300 0.040 0.000 1.374 845 I CB 1.008 39.027 38.000 0.031 0.000 1.423 845 I HN 0.351 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 31.834 31.823 0.018 0.000 0.000 846 V HN 0.000 nan 8.190 nan 0.000 0.000