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 3gg3_1_B DATA FIRST_RESID 725 DATA SEQUENCE PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI RFPMDLKTMS DATA SEQUENCE ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN ILEKFFFSKI DATA SEQUENCE KEAG 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 725 P HA 0.000 nan 4.420 nan 0.000 0.216 725 P C 0.000 177.325 177.300 0.042 0.000 1.155 725 P CA 0.000 63.113 63.100 0.022 0.000 0.800 725 P CB 0.000 31.707 31.700 0.011 0.000 0.726 726 D N -0.211 120.213 120.400 0.040 0.000 2.366 726 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 726 D C 1.974 178.330 176.300 0.093 0.000 1.022 726 D CA 1.599 55.638 54.000 0.065 0.000 0.868 726 D CB 0.265 41.081 40.800 0.025 0.000 0.953 726 D HN 0.264 nan 8.370 nan 0.000 0.514 727 Q N 0.337 120.169 119.800 0.053 0.000 2.124 727 Q HA -0.071 4.268 4.340 -0.000 0.000 0.202 727 Q C 2.128 178.147 176.000 0.030 0.000 0.977 727 Q CA 1.566 57.391 55.803 0.037 0.000 0.850 727 Q CB -1.058 27.688 28.738 0.013 0.000 0.901 727 Q HN 0.417 nan 8.270 nan 0.000 0.429 728 L N -0.728 120.517 121.223 0.037 0.000 1.989 728 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 728 L C 2.430 179.310 176.870 0.017 0.000 1.071 728 L CA 2.699 57.546 54.840 0.013 0.000 0.749 728 L CB -1.046 41.032 42.059 0.032 0.000 0.890 728 L HN 0.608 nan 8.230 nan 0.000 0.431 729 Y N -0.007 120.280 120.300 -0.021 0.000 2.114 729 Y HA -0.297 4.252 4.550 -0.000 0.000 0.282 729 Y C 2.592 178.480 175.900 -0.021 0.000 1.165 729 Y CA 2.199 60.297 58.100 -0.003 0.000 1.148 729 Y CB -0.484 37.988 38.460 0.021 0.000 0.972 729 Y HN 0.314 nan 8.280 nan 0.000 0.504 730 S N -0.899 114.817 115.700 0.026 0.000 2.383 730 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 730 S C 2.022 176.547 174.600 -0.124 0.000 1.026 730 S CA 1.677 59.854 58.200 -0.039 0.000 0.981 730 S CB -0.832 62.402 63.200 0.056 0.000 0.818 730 S HN 0.779 nan 8.310 nan 0.000 0.472 731 T N 0.976 115.455 114.554 -0.124 0.000 2.894 731 T HA 0.185 4.534 4.350 -0.000 0.000 0.258 731 T C 1.812 176.369 174.700 -0.239 0.000 1.043 731 T CA 0.388 62.402 62.100 -0.144 0.000 1.141 731 T CB -0.644 68.153 68.868 -0.118 0.000 0.873 731 T HN 0.239 nan 8.240 nan 0.000 0.449 732 L N 0.852 121.870 121.223 -0.341 0.000 2.042 732 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 732 L C 3.050 179.674 176.870 -0.410 0.000 1.076 732 L CA 1.732 56.224 54.840 -0.581 0.000 0.749 732 L CB -0.580 41.065 42.059 -0.691 0.000 0.893 732 L HN 0.308 nan 8.230 nan 0.000 0.432 733 K N -0.118 120.055 120.400 -0.378 0.000 2.032 733 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 733 K C 2.431 178.952 176.600 -0.131 0.000 1.048 733 K CA 1.864 57.984 56.287 -0.278 0.000 0.927 733 K CB -0.144 32.111 32.500 -0.408 0.000 0.712 733 K HN 0.144 nan 8.250 nan 0.000 0.441 734 S N 0.634 116.261 115.700 -0.123 0.000 2.365 734 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 734 S C 1.993 176.587 174.600 -0.010 0.000 1.039 734 S CA 1.388 59.558 58.200 -0.049 0.000 1.033 734 S CB -0.286 62.883 63.200 -0.051 0.000 0.887 734 S HN 0.320 nan 8.310 nan 0.000 0.447 735 I N 1.192 121.732 120.570 -0.050 0.000 2.226 735 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 735 I C 2.429 178.640 176.117 0.157 0.000 1.100 735 I CA 0.961 62.278 61.300 0.029 0.000 1.374 735 I CB -1.196 36.784 38.000 -0.034 0.000 1.057 735 I HN 0.389 nan 8.210 nan 0.000 0.413 736 L N 0.949 122.253 121.223 0.135 0.000 2.093 736 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 736 L C 2.492 179.457 176.870 0.159 0.000 1.085 736 L CA 1.771 56.739 54.840 0.213 0.000 0.755 736 L CB -0.718 41.466 42.059 0.207 0.000 0.904 736 L HN 0.226 nan 8.230 nan 0.000 0.435 737 Q N -1.178 118.692 119.800 0.117 0.000 2.123 737 Q HA -0.203 4.137 4.340 -0.000 0.000 0.199 737 Q C 2.173 178.267 176.000 0.158 0.000 0.966 737 Q CA 1.579 57.450 55.803 0.113 0.000 0.845 737 Q CB -0.129 28.653 28.738 0.074 0.000 0.907 737 Q HN 0.658 nan 8.270 nan 0.000 0.439 738 Q N -0.124 119.797 119.800 0.203 0.000 2.119 738 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 738 Q C 2.238 178.506 176.000 0.447 0.000 0.972 738 Q CA 1.307 57.300 55.803 0.318 0.000 0.847 738 Q CB 0.012 28.963 28.738 0.356 0.000 0.903 738 Q HN 0.208 nan 8.270 nan 0.000 0.433 739 V N 1.386 121.565 119.914 0.441 0.000 2.295 739 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 739 V C 2.050 178.292 176.094 0.248 0.000 1.049 739 V CA 1.835 64.382 62.300 0.412 0.000 1.024 739 V CB -0.410 31.596 31.823 0.304 0.000 0.648 739 V HN 0.293 nan 8.190 nan 0.000 0.447 740 K N 0.073 120.586 120.400 0.189 0.000 2.147 740 K HA -0.116 4.203 4.320 -0.000 0.000 0.205 740 K C 2.167 178.852 176.600 0.143 0.000 1.049 740 K CA 1.670 58.045 56.287 0.147 0.000 0.936 740 K CB -0.233 32.336 32.500 0.114 0.000 0.722 740 K HN 0.387 nan 8.250 nan 0.000 0.446 741 S N -0.156 115.625 115.700 0.135 0.000 2.527 741 S HA -0.046 4.424 4.470 -0.000 0.000 0.222 741 S C 0.529 175.160 174.600 0.051 0.000 0.985 741 S CA -0.110 58.145 58.200 0.091 0.000 0.921 741 S CB -0.240 63.006 63.200 0.078 0.000 0.772 741 S HN 0.326 nan 8.310 nan 0.000 0.529 742 H N 2.081 121.118 119.070 -0.055 0.000 2.871 742 H HA 0.017 4.573 4.556 -0.000 0.000 0.355 742 H C 1.544 176.849 175.328 -0.039 0.000 1.092 742 H CA 0.769 56.699 56.048 -0.196 0.000 1.420 742 H CB 0.792 30.320 29.762 -0.390 0.000 1.400 742 H HN 0.222 nan 8.280 nan 0.000 0.604 743 Q N 2.914 122.601 119.800 -0.187 0.000 2.291 743 Q HA -0.074 4.266 4.340 -0.000 0.000 0.206 743 Q C 1.262 177.463 176.000 0.334 0.000 0.976 743 Q CA 1.558 57.398 55.803 0.063 0.000 0.875 743 Q CB -0.200 28.506 28.738 -0.053 0.000 0.927 743 Q HN 0.699 nan 8.270 nan 0.000 0.450 744 S N -0.543 115.456 115.700 0.497 0.000 2.605 744 S HA 0.450 4.919 4.470 -0.000 0.000 0.217 744 S C 1.495 176.195 174.600 0.167 0.000 0.958 744 S CA 0.333 58.720 58.200 0.312 0.000 0.919 744 S CB 0.200 63.547 63.200 0.246 0.000 0.780 744 S HN 0.707 nan 8.310 nan 0.000 0.507 745 A N 1.495 124.461 122.820 0.243 0.000 2.169 745 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 745 A C 1.817 179.457 177.584 0.092 0.000 1.153 745 A CA 0.153 52.340 52.037 0.249 0.000 0.756 745 A CB -0.666 18.479 19.000 0.242 0.000 0.813 745 A HN 0.867 nan 8.150 nan 0.000 0.471 746 W N 0.496 121.828 121.300 0.054 0.000 2.350 746 W HA -0.079 4.581 4.660 -0.000 0.000 0.289 746 W C -1.692 174.738 176.519 -0.148 0.000 1.215 746 W CA 1.365 58.698 57.345 -0.021 0.000 1.236 746 W CB -2.116 27.342 29.460 -0.004 0.000 1.130 746 W HN 0.272 nan 8.180 nan 0.000 0.541 747 P HA -0.044 nan 4.420 nan 0.000 0.233 747 P C 0.681 177.437 177.300 -0.907 0.000 1.167 747 P CA 1.219 63.630 63.100 -1.147 0.000 0.770 747 P CB -0.470 30.152 31.700 -1.797 0.000 0.837 748 F N -2.903 116.941 119.950 -0.177 0.000 2.682 748 F HA 0.253 4.780 4.527 -0.000 0.000 0.308 748 F C 1.885 177.628 175.800 -0.094 0.000 1.093 748 F CA 0.064 57.973 58.000 -0.152 0.000 1.244 748 F CB -0.544 38.369 39.000 -0.144 0.000 1.052 748 F HN -0.209 nan 8.300 nan 0.000 0.573 749 M N -0.177 119.452 119.600 0.047 0.000 2.319 749 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 749 M C 0.291 176.612 176.300 0.034 0.000 1.068 749 M CA 1.355 56.693 55.300 0.064 0.000 1.118 749 M CB -0.522 32.128 32.600 0.083 0.000 1.395 749 M HN 0.101 nan 8.290 nan 0.000 0.435 750 E N -1.143 119.061 120.200 0.007 0.000 2.433 750 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 750 E C -2.528 174.056 176.600 -0.027 0.000 0.976 750 E CA -1.987 54.411 56.400 -0.002 0.000 0.793 750 E CB 1.927 31.628 29.700 0.003 0.000 1.311 750 E HN -0.097 nan 8.360 nan 0.000 0.460 751 P HA -0.066 nan 4.420 nan 0.000 0.265 751 P C -0.370 176.899 177.300 -0.052 0.000 1.187 751 P CA -0.033 63.067 63.100 0.000 0.000 0.766 751 P CB 0.364 32.085 31.700 0.035 0.000 0.820 752 V N 4.041 123.857 119.914 -0.162 0.000 2.673 752 V HA -0.015 4.105 4.120 -0.000 0.000 0.303 752 V C 0.235 176.285 176.094 -0.073 0.000 1.046 752 V CA 0.310 62.412 62.300 -0.330 0.000 1.126 752 V CB -0.213 30.994 31.823 -1.027 0.000 0.934 752 V HN 0.395 nan 8.190 nan 0.000 0.487 753 K N 5.817 126.173 120.400 -0.075 0.000 2.205 753 K HA 0.394 4.714 4.320 -0.000 0.000 0.279 753 K C 1.116 177.739 176.600 0.038 0.000 1.027 753 K CA -0.382 55.908 56.287 0.006 0.000 0.932 753 K CB 1.064 33.561 32.500 -0.005 0.000 1.032 753 K HN 0.656 nan 8.250 nan 0.000 0.466 754 R N 0.381 120.940 120.500 0.097 0.000 2.096 754 R HA -0.146 4.193 4.340 -0.000 0.000 0.235 754 R C 1.998 178.343 176.300 0.075 0.000 1.127 754 R CA 2.046 58.220 56.100 0.124 0.000 0.968 754 R CB -0.451 29.919 30.300 0.117 0.000 0.861 754 R HN 0.806 nan 8.270 nan 0.000 0.440 755 T N -0.900 113.683 114.554 0.049 0.000 2.833 755 T HA -0.136 4.213 4.350 -0.000 0.000 0.269 755 T C 1.422 176.155 174.700 0.054 0.000 1.054 755 T CA 1.271 63.399 62.100 0.045 0.000 1.135 755 T CB -0.129 68.758 68.868 0.031 0.000 0.869 755 T HN 0.386 nan 8.240 nan 0.000 0.466 756 E N 1.342 121.569 120.200 0.045 0.000 2.478 756 E HA 0.427 4.777 4.350 -0.000 0.000 0.194 756 E C 0.676 177.327 176.600 0.085 0.000 1.045 756 E CA 0.297 56.732 56.400 0.059 0.000 0.868 756 E CB 0.250 29.973 29.700 0.038 0.000 0.885 756 E HN 0.622 nan 8.360 nan 0.000 0.505 757 A N 1.068 123.936 122.820 0.079 0.000 3.068 757 A HA 0.263 4.583 4.320 -0.000 0.000 0.269 757 A C -2.377 175.299 177.584 0.153 0.000 1.259 757 A CA -0.750 51.373 52.037 0.143 0.000 0.938 757 A CB 0.292 19.297 19.000 0.007 0.000 1.433 757 A HN -0.110 nan 8.150 nan 0.000 0.664 758 P HA -0.153 nan 4.420 nan 0.000 0.217 758 P C 1.549 178.943 177.300 0.156 0.000 1.148 758 P CA 2.380 65.561 63.100 0.136 0.000 0.834 758 P CB 0.376 32.141 31.700 0.108 0.000 0.783 759 G N -3.094 105.821 108.800 0.191 0.000 3.126 759 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.224 759 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.224 759 G C 1.153 176.140 174.900 0.146 0.000 1.142 759 G CA -0.195 45.008 45.100 0.172 0.000 0.759 759 G HN 0.167 nan 8.290 nan 0.000 0.550 760 Y N 1.081 121.326 120.300 -0.093 0.000 2.081 760 Y HA -0.286 4.263 4.550 -0.000 0.000 0.280 760 Y C 2.109 177.749 175.900 -0.434 0.000 1.163 760 Y CA 1.816 59.619 58.100 -0.494 0.000 1.135 760 Y CB -0.074 37.879 38.460 -0.845 0.000 0.970 760 Y HN 0.283 nan 8.280 nan 0.000 0.498 761 Y N 0.460 120.798 120.300 0.063 0.000 2.632 761 Y HA -0.084 4.466 4.550 -0.000 0.000 0.301 761 Y C 1.930 177.790 175.900 -0.067 0.000 1.172 761 Y CA 0.695 58.787 58.100 -0.012 0.000 1.328 761 Y CB -0.142 38.340 38.460 0.035 0.000 1.016 761 Y HN 0.228 nan 8.280 nan 0.000 0.529 762 E N -0.777 119.449 120.200 0.043 0.000 2.250 762 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 762 E C 2.068 178.638 176.600 -0.050 0.000 0.986 762 E CA 0.720 57.125 56.400 0.008 0.000 0.849 762 E CB -0.232 29.489 29.700 0.035 0.000 0.797 762 E HN 0.351 nan 8.360 nan 0.000 0.482 763 V N 0.764 120.614 119.914 -0.106 0.000 2.795 763 V HA 0.042 4.162 4.120 -0.000 0.000 0.243 763 V C 0.972 176.940 176.094 -0.209 0.000 1.069 763 V CA 0.427 62.658 62.300 -0.115 0.000 1.089 763 V CB 0.397 32.197 31.823 -0.039 0.000 0.756 763 V HN 0.103 nan 8.190 nan 0.000 0.471 764 I N 1.669 122.001 120.570 -0.397 0.000 2.306 764 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 764 I C 1.423 177.369 176.117 -0.286 0.000 1.036 764 I CA 0.159 61.201 61.300 -0.430 0.000 1.221 764 I CB 0.692 38.142 38.000 -0.917 0.000 1.385 764 I HN 0.227 nan 8.210 nan 0.000 0.472 765 R N 5.467 125.812 120.500 -0.258 0.000 2.127 765 R HA 0.076 4.416 4.340 -0.000 0.000 0.217 765 R C 0.429 176.329 176.300 -0.667 0.000 1.074 765 R CA 1.115 56.934 56.100 -0.468 0.000 0.991 765 R CB -0.421 29.512 30.300 -0.612 0.000 0.895 765 R HN 0.458 nan 8.270 nan 0.000 0.450 766 F N 2.007 121.935 119.950 -0.036 0.000 2.371 766 F HA 0.372 4.898 4.527 -0.000 0.000 0.343 766 F C -2.275 173.517 175.800 -0.013 0.000 1.150 766 F CA -3.421 54.568 58.000 -0.017 0.000 1.220 766 F CB 1.527 40.512 39.000 -0.026 0.000 1.475 766 F HN 0.002 nan 8.300 nan 0.000 0.521 767 P HA 0.158 nan 4.420 nan 0.000 0.268 767 P C -0.403 176.962 177.300 0.109 0.000 1.205 767 P CA -0.034 63.159 63.100 0.154 0.000 0.771 767 P CB 1.300 33.179 31.700 0.299 0.000 0.858 768 M N 2.673 122.306 119.600 0.054 0.000 2.421 768 M HA 0.395 4.875 4.480 -0.000 0.000 0.287 768 M C -1.811 174.462 176.300 -0.046 0.000 1.183 768 M CA -0.515 54.776 55.300 -0.016 0.000 0.916 768 M CB 2.064 34.619 32.600 -0.075 0.000 1.701 768 M HN 0.511 nan 8.290 nan 0.000 0.470 769 D N 3.132 123.499 120.400 -0.055 0.000 2.615 769 D HA 0.306 4.946 4.640 -0.000 0.000 0.267 769 D C -0.256 176.007 176.300 -0.060 0.000 1.236 769 D CA -0.547 53.426 54.000 -0.046 0.000 0.839 769 D CB 0.867 41.661 40.800 -0.010 0.000 1.380 769 D HN 0.672 nan 8.370 nan 0.000 0.433 770 L N 0.033 121.235 121.223 -0.036 0.000 2.217 770 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 770 L C 2.668 179.543 176.870 0.008 0.000 1.107 770 L CA 0.724 55.543 54.840 -0.035 0.000 0.783 770 L CB -0.396 41.662 42.059 -0.001 0.000 0.919 770 L HN 0.440 nan 8.230 nan 0.000 0.442 771 K N 0.265 120.675 120.400 0.018 0.000 2.002 771 K HA -0.157 4.162 4.320 -0.000 0.000 0.209 771 K C 2.075 178.691 176.600 0.026 0.000 1.048 771 K CA 1.870 58.173 56.287 0.027 0.000 0.930 771 K CB -0.093 32.420 32.500 0.022 0.000 0.714 771 K HN 0.104 nan 8.250 nan 0.000 0.438 772 T N 1.400 115.960 114.554 0.010 0.000 2.665 772 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 772 T C 1.795 176.515 174.700 0.033 0.000 1.035 772 T CA 1.900 64.002 62.100 0.004 0.000 1.151 772 T CB -0.133 68.729 68.868 -0.011 0.000 0.862 772 T HN 0.268 nan 8.240 nan 0.000 0.438 773 M N 0.852 120.478 119.600 0.044 0.000 2.229 773 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 773 M C 2.572 179.013 176.300 0.234 0.000 1.063 773 M CA 1.023 56.409 55.300 0.143 0.000 1.114 773 M CB -0.315 32.273 32.600 -0.019 0.000 1.387 773 M HN 0.165 nan 8.290 nan 0.000 0.420 774 S N 0.117 115.899 115.700 0.138 0.000 2.383 774 S HA -0.093 4.376 4.470 -0.000 0.000 0.227 774 S C 1.742 176.430 174.600 0.146 0.000 1.026 774 S CA 0.943 59.231 58.200 0.146 0.000 0.981 774 S CB -0.204 63.054 63.200 0.096 0.000 0.818 774 S HN 0.427 nan 8.310 nan 0.000 0.472 775 E N 1.488 121.746 120.200 0.098 0.000 2.072 775 E HA -0.034 4.315 4.350 -0.000 0.000 0.191 775 E C 2.226 178.864 176.600 0.064 0.000 0.985 775 E CA 0.690 57.131 56.400 0.067 0.000 0.801 775 E CB -0.220 29.494 29.700 0.024 0.000 0.750 775 E HN 0.465 nan 8.360 nan 0.000 0.452 776 R N 0.439 120.967 120.500 0.048 0.000 2.081 776 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 776 R C 2.497 178.831 176.300 0.057 0.000 1.131 776 R CA 0.935 56.996 56.100 -0.065 0.000 0.960 776 R CB -0.518 29.628 30.300 -0.257 0.000 0.856 776 R HN 0.080 nan 8.270 nan 0.000 0.436 777 L N 1.724 123.144 121.223 0.328 0.000 1.990 777 L HA -0.221 4.118 4.340 -0.000 0.000 0.213 777 L C 2.137 179.240 176.870 0.388 0.000 1.072 777 L CA 1.937 57.063 54.840 0.476 0.000 0.755 777 L CB -0.481 41.834 42.059 0.427 0.000 0.889 777 L HN -0.087 nan 8.230 nan 0.000 0.432 778 K N -0.124 120.445 120.400 0.282 0.000 2.074 778 K HA -0.155 4.164 4.320 -0.000 0.000 0.209 778 K C 1.398 178.088 176.600 0.150 0.000 1.048 778 K CA 1.695 58.121 56.287 0.232 0.000 0.926 778 K CB -0.212 32.376 32.500 0.147 0.000 0.713 778 K HN 0.414 nan 8.250 nan 0.000 0.444 779 N N 0.919 119.684 118.700 0.108 0.000 2.362 779 N HA 0.011 4.751 4.740 -0.000 0.000 0.204 779 N C -0.510 175.046 175.510 0.076 0.000 1.166 779 N CA 0.192 53.278 53.050 0.059 0.000 0.831 779 N CB 0.681 39.179 38.487 0.018 0.000 1.008 779 N HN 0.061 nan 8.380 nan 0.000 0.472 780 R N -0.932 119.642 120.500 0.123 0.000 3.878 780 R HA -0.240 4.100 4.340 -0.000 0.000 0.330 780 R C 0.671 177.035 176.300 0.107 0.000 1.186 780 R CA 0.365 56.533 56.100 0.113 0.000 0.885 780 R CB -2.934 27.385 30.300 0.032 0.000 1.377 780 R HN 0.457 nan 8.270 nan 0.000 0.523 781 Y N -0.084 120.157 120.300 -0.098 0.000 2.314 781 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 781 Y C 0.719 176.505 175.900 -0.190 0.000 1.129 781 Y CA 1.163 59.132 58.100 -0.219 0.000 1.201 781 Y CB 0.130 38.335 38.460 -0.425 0.000 0.999 781 Y HN 0.142 nan 8.280 nan 0.000 0.541 782 Y N 1.271 121.625 120.300 0.090 0.000 2.623 782 Y HA 0.175 4.725 4.550 -0.001 0.000 0.341 782 Y C 1.532 177.423 175.900 -0.016 0.000 1.292 782 Y CA -0.542 57.565 58.100 0.011 0.000 1.840 782 Y CB -0.474 38.100 38.460 0.191 0.000 1.865 782 Y HN 0.080 nan 8.280 nan 0.000 0.440 783 V N -1.477 118.429 119.914 -0.013 0.000 3.041 783 V HA 0.029 4.148 4.120 -0.000 0.000 0.260 783 V C 0.666 176.769 176.094 0.015 0.000 1.105 783 V CA 0.881 63.179 62.300 -0.003 0.000 1.125 783 V CB -0.516 31.276 31.823 -0.052 0.000 0.730 783 V HN 0.485 nan 8.190 nan 0.000 0.479 784 S N -0.703 115.015 115.700 0.029 0.000 2.564 784 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 784 S C 0.472 175.118 174.600 0.077 0.000 1.124 784 S CA -0.242 57.980 58.200 0.037 0.000 0.869 784 S CB 2.034 65.243 63.200 0.015 0.000 1.105 784 S HN 0.451 nan 8.310 nan 0.000 0.472 785 K N 1.673 122.106 120.400 0.055 0.000 2.152 785 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 785 K C 1.766 178.449 176.600 0.139 0.000 1.048 785 K CA 1.417 57.753 56.287 0.082 0.000 0.933 785 K CB -0.271 32.258 32.500 0.048 0.000 0.721 785 K HN 0.581 nan 8.250 nan 0.000 0.447 786 K N 0.441 120.898 120.400 0.094 0.000 2.034 786 K HA -0.192 4.127 4.320 -0.000 0.000 0.214 786 K C 1.983 178.640 176.600 0.095 0.000 1.051 786 K CA 1.747 58.084 56.287 0.083 0.000 0.931 786 K CB -0.118 32.410 32.500 0.045 0.000 0.715 786 K HN 0.144 nan 8.250 nan 0.000 0.446 787 L N 0.119 121.405 121.223 0.104 0.000 2.093 787 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 787 L C 2.143 179.170 176.870 0.262 0.000 1.085 787 L CA 1.376 56.295 54.840 0.132 0.000 0.755 787 L CB -0.689 41.372 42.059 0.003 0.000 0.904 787 L HN 0.203 nan 8.230 nan 0.000 0.435 788 F N -0.627 119.355 119.950 0.053 0.000 2.146 788 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 788 F C 2.405 178.076 175.800 -0.214 0.000 1.096 788 F CA 1.330 59.155 58.000 -0.293 0.000 1.275 788 F CB -0.023 38.738 39.000 -0.398 0.000 1.008 788 F HN -0.003 nan 8.300 nan 0.000 0.480 789 M N 0.006 119.655 119.600 0.081 0.000 2.159 789 M HA -0.135 4.344 4.480 -0.000 0.000 0.263 789 M C 2.470 178.692 176.300 -0.129 0.000 1.063 789 M CA 1.510 56.815 55.300 0.009 0.000 1.110 789 M CB -1.647 31.059 32.600 0.177 0.000 1.374 789 M HN 0.328 nan 8.290 nan 0.000 0.411 790 A N 0.500 123.281 122.820 -0.064 0.000 1.898 790 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 790 A C 1.826 179.320 177.584 -0.150 0.000 1.181 790 A CA 1.789 53.784 52.037 -0.070 0.000 0.620 790 A CB -0.597 18.396 19.000 -0.013 0.000 0.819 790 A HN 0.346 nan 8.150 nan 0.000 0.442 791 D N -0.456 119.846 120.400 -0.162 0.000 2.097 791 D HA -0.113 4.526 4.640 -0.000 0.000 0.195 791 D C 1.822 177.849 176.300 -0.454 0.000 0.989 791 D CA 1.113 54.982 54.000 -0.218 0.000 0.827 791 D CB -0.372 40.389 40.800 -0.065 0.000 0.966 791 D HN 0.302 nan 8.370 nan 0.000 0.456 792 L N 0.853 121.652 121.223 -0.707 0.000 2.056 792 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 792 L C 2.213 178.515 176.870 -0.947 0.000 1.078 792 L CA 1.644 55.901 54.840 -0.971 0.000 0.749 792 L CB -0.721 40.566 42.059 -1.287 0.000 0.901 792 L HN 0.017 nan 8.230 nan 0.000 0.433 793 Q N -0.621 118.846 119.800 -0.554 0.000 2.124 793 Q HA -0.299 4.041 4.340 -0.000 0.000 0.202 793 Q C 2.358 178.197 176.000 -0.268 0.000 0.977 793 Q CA 1.848 57.483 55.803 -0.280 0.000 0.850 793 Q CB -0.131 28.556 28.738 -0.086 0.000 0.901 793 Q HN 0.446 nan 8.270 nan 0.000 0.429 794 R N -0.374 119.960 120.500 -0.277 0.000 2.120 794 R HA -0.094 4.245 4.340 -0.000 0.000 0.234 794 R C 2.048 178.207 176.300 -0.235 0.000 1.123 794 R CA 1.259 57.245 56.100 -0.190 0.000 0.975 794 R CB -0.269 29.943 30.300 -0.146 0.000 0.866 794 R HN 0.183 nan 8.270 nan 0.000 0.446 795 V N 0.372 120.019 119.914 -0.446 0.000 2.332 795 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 795 V C 1.831 177.672 176.094 -0.422 0.000 1.055 795 V CA 1.818 63.816 62.300 -0.503 0.000 1.038 795 V CB -0.562 30.759 31.823 -0.836 0.000 0.651 795 V HN 0.229 nan 8.190 nan 0.000 0.450 796 F N 1.005 120.742 119.950 -0.355 0.000 2.234 796 F HA -0.084 4.443 4.527 -0.001 0.000 0.296 796 F C 2.779 178.451 175.800 -0.213 0.000 1.089 796 F CA 1.426 59.219 58.000 -0.346 0.000 1.343 796 F CB -1.782 37.011 39.000 -0.346 0.000 1.040 796 F HN 0.313 nan 8.300 nan 0.000 0.498 797 T N -2.073 112.492 114.554 0.018 0.000 2.904 797 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 797 T C 1.783 176.492 174.700 0.016 0.000 1.059 797 T CA 1.283 63.387 62.100 0.008 0.000 1.137 797 T CB -0.523 68.350 68.868 0.008 0.000 0.879 797 T HN 0.061 nan 8.240 nan 0.000 0.467 798 N N 0.896 119.600 118.700 0.007 0.000 2.120 798 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 798 N C 2.202 177.776 175.510 0.108 0.000 1.024 798 N CA 1.220 54.287 53.050 0.029 0.000 0.852 798 N CB -1.261 37.244 38.487 0.030 0.000 1.003 798 N HN 0.546 nan 8.380 nan 0.000 0.424 799 C N 1.617 120.990 119.300 0.121 0.000 2.413 799 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 799 C C 2.330 177.413 174.990 0.156 0.000 1.228 799 C CA 0.947 60.081 59.018 0.194 0.000 1.731 799 C CB -0.769 27.116 27.740 0.241 0.000 2.042 799 C HN 0.416 nan 8.230 nan 0.000 0.468 800 K N 0.210 120.614 120.400 0.007 0.000 2.217 800 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 800 K C 1.973 178.673 176.600 0.166 0.000 1.051 800 K CA 1.383 57.654 56.287 -0.026 0.000 0.952 800 K CB -0.173 32.160 32.500 -0.277 0.000 0.736 800 K HN 0.635 nan 8.250 nan 0.000 0.453 801 E N -0.222 120.050 120.200 0.120 0.000 2.072 801 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 801 E C 1.596 178.283 176.600 0.144 0.000 0.985 801 E CA 1.107 57.575 56.400 0.113 0.000 0.801 801 E CB -0.029 29.712 29.700 0.070 0.000 0.750 801 E HN 0.293 nan 8.360 nan 0.000 0.452 802 Y N 1.046 121.375 120.300 0.048 0.000 2.314 802 Y HA 0.076 4.626 4.550 -0.001 0.000 0.294 802 Y C 0.051 176.028 175.900 0.128 0.000 1.119 802 Y CA 0.632 58.765 58.100 0.055 0.000 1.179 802 Y CB 0.404 38.900 38.460 0.061 0.000 1.025 802 Y HN -0.135 nan 8.280 nan 0.000 0.541 803 N N 0.801 119.624 118.700 0.204 0.000 2.417 803 N HA 0.298 5.038 4.740 -0.000 0.000 0.300 803 N C -2.812 172.814 175.510 0.193 0.000 1.102 803 N CA -1.790 51.377 53.050 0.194 0.000 0.886 803 N CB 1.081 39.793 38.487 0.376 0.000 1.203 803 N HN -0.118 nan 8.380 nan 0.000 0.496 804 P HA 0.073 nan 4.420 nan 0.000 0.268 804 P C -1.948 175.327 177.300 -0.042 0.000 1.208 804 P CA -0.915 62.198 63.100 0.022 0.000 0.777 804 P CB 0.283 31.977 31.700 -0.011 0.000 0.875 805 P HA -0.114 nan 4.420 nan 0.000 0.222 805 P C 0.628 177.588 177.300 -0.566 0.000 1.147 805 P CA 1.489 64.117 63.100 -0.787 0.000 0.790 805 P CB 0.096 31.486 31.700 -0.517 0.000 0.780 806 E N -0.809 119.253 120.200 -0.229 0.000 2.501 806 E HA 0.099 4.449 4.350 -0.000 0.000 0.200 806 E C 0.397 176.979 176.600 -0.030 0.000 1.016 806 E CA 0.101 56.433 56.400 -0.113 0.000 0.921 806 E CB -0.089 29.561 29.700 -0.083 0.000 1.034 806 E HN 0.265 nan 8.360 nan 0.000 0.468 807 S N 0.149 115.858 115.700 0.015 0.000 2.592 807 S HA 0.130 4.599 4.470 -0.000 0.000 0.271 807 S C 1.237 175.876 174.600 0.064 0.000 1.326 807 S CA -0.508 57.717 58.200 0.042 0.000 1.024 807 S CB 2.137 65.395 63.200 0.096 0.000 0.921 807 S HN -0.078 nan 8.310 nan 0.000 0.527 808 E N 0.980 121.168 120.200 -0.021 0.000 2.130 808 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 808 E C 1.105 177.722 176.600 0.028 0.000 0.998 808 E CA 1.843 58.236 56.400 -0.011 0.000 0.806 808 E CB -0.478 29.189 29.700 -0.055 0.000 0.738 808 E HN 0.821 nan 8.360 nan 0.000 0.459 809 Y N -1.106 119.228 120.300 0.056 0.000 2.181 809 Y HA -0.170 4.380 4.550 -0.001 0.000 0.288 809 Y C 2.198 178.185 175.900 0.144 0.000 1.146 809 Y CA 1.356 59.445 58.100 -0.019 0.000 1.164 809 Y CB -1.102 37.355 38.460 -0.005 0.000 0.982 809 Y HN 0.228 nan 8.280 nan 0.000 0.515 810 Y N 0.696 121.126 120.300 0.218 0.000 2.163 810 Y HA -0.240 4.310 4.550 -0.001 0.000 0.288 810 Y C 2.360 178.324 175.900 0.107 0.000 1.136 810 Y CA 1.659 59.855 58.100 0.161 0.000 1.147 810 Y CB -0.129 38.398 38.460 0.111 0.000 0.987 810 Y HN -0.026 nan 8.280 nan 0.000 0.509 811 K N -0.654 119.942 120.400 0.326 0.000 2.044 811 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 811 K C 2.128 178.813 176.600 0.141 0.000 1.049 811 K CA 1.763 58.174 56.287 0.206 0.000 0.927 811 K CB -0.570 32.013 32.500 0.139 0.000 0.713 811 K HN 0.364 nan 8.250 nan 0.000 0.443 812 C N 0.326 119.714 119.300 0.147 0.000 2.413 812 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 812 C C 2.868 177.957 174.990 0.165 0.000 1.248 812 C CA 0.817 59.922 59.018 0.145 0.000 1.742 812 C CB -0.999 26.762 27.740 0.035 0.000 2.017 812 C HN 0.574 nan 8.230 nan 0.000 0.481 813 A N 1.128 124.058 122.820 0.183 0.000 1.883 813 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 813 A C 1.920 179.164 177.584 -0.566 0.000 1.186 813 A CA 2.224 54.132 52.037 -0.215 0.000 0.624 813 A CB -0.613 18.281 19.000 -0.176 0.000 0.822 813 A HN 0.639 nan 8.150 nan 0.000 0.444 814 N N -0.210 118.322 118.700 -0.280 0.000 2.216 814 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 814 N C 1.609 177.025 175.510 -0.156 0.000 1.017 814 N CA 1.214 54.129 53.050 -0.225 0.000 0.861 814 N CB -0.386 38.080 38.487 -0.034 0.000 0.986 814 N HN 0.568 nan 8.380 nan 0.000 0.428 815 I N 0.127 120.649 120.570 -0.079 0.000 2.252 815 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 815 I C 2.032 178.078 176.117 -0.119 0.000 1.102 815 I CA 0.651 61.931 61.300 -0.032 0.000 1.385 815 I CB -0.107 37.919 38.000 0.042 0.000 1.064 815 I HN 0.070 nan 8.210 nan 0.000 0.414 816 L N 0.867 121.969 121.223 -0.202 0.000 2.093 816 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 816 L C 2.428 179.216 176.870 -0.137 0.000 1.085 816 L CA 1.781 56.493 54.840 -0.213 0.000 0.755 816 L CB -0.623 41.399 42.059 -0.061 0.000 0.904 816 L HN 0.240 nan 8.230 nan 0.000 0.435 817 E N -0.593 119.322 120.200 -0.475 0.000 2.072 817 E HA -0.254 4.095 4.350 -0.000 0.000 0.191 817 E C 2.118 178.746 176.600 0.047 0.000 0.985 817 E CA 1.158 57.331 56.400 -0.378 0.000 0.801 817 E CB -0.000 29.253 29.700 -0.744 0.000 0.750 817 E HN 0.473 nan 8.360 nan 0.000 0.452 818 K N -0.108 120.338 120.400 0.075 0.000 2.044 818 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 818 K C 2.084 178.795 176.600 0.184 0.000 1.049 818 K CA 1.664 58.057 56.287 0.177 0.000 0.927 818 K CB -0.412 32.160 32.500 0.121 0.000 0.713 818 K HN 0.168 nan 8.250 nan 0.000 0.443 819 F N 1.284 121.237 119.950 0.005 0.000 2.095 819 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 819 F C 2.072 177.910 175.800 0.062 0.000 1.104 819 F CA 1.356 59.370 58.000 0.024 0.000 1.232 819 F CB -0.550 38.392 39.000 -0.096 0.000 0.987 819 F HN 0.008 nan 8.300 nan 0.000 0.475 820 F N 0.232 120.139 119.950 -0.072 0.000 2.095 820 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 820 F C 1.987 177.650 175.800 -0.228 0.000 1.104 820 F CA 1.802 59.683 58.000 -0.198 0.000 1.232 820 F CB -1.266 37.628 39.000 -0.177 0.000 0.987 820 F HN 0.027 nan 8.300 nan 0.000 0.475 821 F N 0.591 120.310 119.950 -0.385 0.000 2.216 821 F HA -0.193 4.334 4.527 0.000 0.000 0.300 821 F C 2.907 178.481 175.800 -0.375 0.000 1.085 821 F CA 1.081 58.798 58.000 -0.472 0.000 1.326 821 F CB -0.664 38.233 39.000 -0.172 0.000 1.027 821 F HN 0.194 nan 8.300 nan 0.000 0.497 822 S N 0.140 115.761 115.700 -0.131 0.000 2.368 822 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 822 S C 2.031 176.469 174.600 -0.271 0.000 1.030 822 S CA 0.841 58.942 58.200 -0.165 0.000 0.999 822 S CB -0.259 62.856 63.200 -0.141 0.000 0.844 822 S HN 0.177 nan 8.310 nan 0.000 0.459 823 K N 0.905 121.040 120.400 -0.442 0.000 2.155 823 K HA 0.195 4.515 4.320 -0.000 0.000 0.203 823 K C 2.081 178.484 176.600 -0.328 0.000 1.052 823 K CA 0.437 56.485 56.287 -0.398 0.000 0.948 823 K CB -0.593 31.615 32.500 -0.487 0.000 0.728 823 K HN 0.380 nan 8.250 nan 0.000 0.448 824 I N 1.441 121.737 120.570 -0.457 0.000 2.226 824 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 824 I C 2.422 178.420 176.117 -0.199 0.000 1.100 824 I CA 1.149 62.231 61.300 -0.363 0.000 1.374 824 I CB -0.740 36.951 38.000 -0.514 0.000 1.057 824 I HN 0.074 nan 8.210 nan 0.000 0.413 825 K N 0.622 120.921 120.400 -0.169 0.000 2.057 825 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 825 K C 1.887 178.427 176.600 -0.100 0.000 1.050 825 K CA 1.258 57.479 56.287 -0.109 0.000 0.935 825 K CB -0.355 32.092 32.500 -0.089 0.000 0.715 825 K HN 0.486 nan 8.250 nan 0.000 0.439 826 E N -0.445 119.686 120.200 -0.115 0.000 2.171 826 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 826 E C 0.308 176.861 176.600 -0.077 0.000 0.997 826 E CA 1.064 57.410 56.400 -0.090 0.000 0.810 826 E CB -0.038 29.604 29.700 -0.097 0.000 0.738 826 E HN 0.498 nan 8.360 nan 0.000 0.467 827 A N 0.329 123.095 122.820 -0.091 0.000 2.429 827 A HA 0.536 4.855 4.320 -0.000 0.000 0.289 827 A C 0.245 177.781 177.584 -0.080 0.000 1.043 827 A CA -0.304 51.689 52.037 -0.074 0.000 0.722 827 A CB 1.154 20.114 19.000 -0.068 0.000 1.243 827 A HN 0.125 nan 8.150 nan 0.000 0.415 828 G N 0.000 108.763 108.800 -0.062 0.000 5.446 828 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 828 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 828 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 828 G HN 0.000 nan 8.290 nan 0.000 0.925