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 3l48_1_C DATA FIRST_RESID 722 DATA SEQUENCE KFSVLKGKRL FAILRLADGS QPPFGASVTS EKGRELGMVA DEGLAWLSGV DATA SEQUENCE TPGETLSVNW DGKIQCQVNV PETAISDQQL LLPCTP 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 722 K HA 0.000 nan 4.320 nan 0.000 0.191 722 K C 0.000 176.518 176.600 -0.137 0.000 0.988 722 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 722 K CB 0.000 32.504 32.500 0.007 0.000 1.064 723 F N 1.831 121.777 119.950 -0.005 0.000 2.438 723 F HA 0.605 5.133 4.527 0.001 0.000 0.356 723 F C 1.403 177.199 175.800 -0.006 0.000 1.099 723 F CA 1.011 59.008 58.000 -0.005 0.000 1.185 723 F CB 1.667 40.665 39.000 -0.004 0.000 1.115 723 F HN 0.876 nan 8.300 nan 0.000 0.526 724 S N 1.852 117.631 115.700 0.131 0.000 2.600 724 S HA 0.609 5.079 4.470 0.001 0.000 0.300 724 S C 0.273 174.919 174.600 0.077 0.000 1.087 724 S CA -0.590 57.657 58.200 0.077 0.000 0.965 724 S CB 1.762 64.978 63.200 0.026 0.000 1.089 724 S HN 0.557 nan 8.310 nan 0.000 0.496 725 V N 1.658 121.602 119.914 0.049 0.000 3.431 725 V HA 0.339 4.460 4.120 0.001 0.000 0.253 725 V C 0.083 176.190 176.094 0.021 0.000 1.184 725 V CA 0.308 62.631 62.300 0.038 0.000 1.104 725 V CB -1.104 30.736 31.823 0.029 0.000 0.799 725 V HN 0.979 nan 8.190 nan 0.000 0.462 726 L N 0.266 121.496 121.223 0.010 0.000 3.571 726 L HA -0.161 4.180 4.340 0.001 0.000 0.630 726 L C 0.626 177.491 176.870 -0.009 0.000 1.265 726 L CA 0.701 55.538 54.840 -0.004 0.000 0.998 726 L CB -2.102 39.955 42.059 -0.004 0.000 1.574 726 L HN 0.437 nan 8.230 nan 0.000 0.867 727 K N 0.417 120.811 120.400 -0.011 0.000 2.811 727 K HA 0.625 4.946 4.320 0.001 0.000 0.217 727 K C 0.907 177.492 176.600 -0.024 0.000 1.115 727 K CA 0.440 56.719 56.287 -0.013 0.000 1.179 727 K CB 0.584 33.080 32.500 -0.006 0.000 0.994 727 K HN 0.617 nan 8.250 nan 0.000 0.464 728 G N 0.523 109.300 108.800 -0.038 0.000 2.553 728 G HA2 0.399 4.360 3.960 0.001 0.000 0.278 728 G HA3 0.399 4.360 3.960 0.001 0.000 0.278 728 G C -0.310 174.549 174.900 -0.069 0.000 1.349 728 G CA -0.525 44.541 45.100 -0.056 0.000 1.037 728 G HN 0.299 nan 8.290 nan 0.000 0.508 729 K N -0.025 120.318 120.400 -0.094 0.000 2.098 729 K HA 0.332 4.652 4.320 0.001 0.000 0.258 729 K C 0.132 176.610 176.600 -0.203 0.000 0.973 729 K CA -0.406 55.813 56.287 -0.113 0.000 0.898 729 K CB 1.769 34.210 32.500 -0.099 0.000 1.057 729 K HN 0.759 nan 8.250 nan 0.000 0.447 730 R N 1.356 121.724 120.500 -0.221 0.000 2.437 730 R HA 0.709 5.049 4.340 0.001 0.000 0.310 730 R C -0.725 175.267 176.300 -0.512 0.000 0.955 730 R CA -0.934 54.889 56.100 -0.462 0.000 0.851 730 R CB 0.412 30.576 30.300 -0.227 0.000 1.161 730 R HN 0.432 nan 8.270 nan 0.000 0.446 731 L N -1.366 119.281 121.223 -0.961 0.000 2.866 731 L HA 0.519 4.859 4.340 0.001 0.000 0.262 731 L C -1.486 175.150 176.870 -0.391 0.000 0.986 731 L CA -1.072 53.517 54.840 -0.418 0.000 0.925 731 L CB 0.660 42.635 42.059 -0.140 0.000 1.484 731 L HN 0.425 nan 8.230 nan 0.000 0.414 732 F N 1.405 121.469 119.950 0.190 0.000 2.410 732 F HA 0.775 5.302 4.527 0.001 0.000 0.348 732 F C 0.805 176.649 175.800 0.073 0.000 1.106 732 F CA 0.377 58.510 58.000 0.221 0.000 1.163 732 F CB 1.711 40.877 39.000 0.277 0.000 1.129 732 F HN 0.811 nan 8.300 nan 0.000 0.516 733 A N 5.889 128.857 122.820 0.248 0.000 2.303 733 A HA 0.681 5.002 4.320 0.001 0.000 0.320 733 A C -0.527 177.145 177.584 0.148 0.000 1.192 733 A CA -0.659 51.462 52.037 0.139 0.000 0.821 733 A CB 0.261 19.294 19.000 0.055 0.000 1.188 733 A HN 0.700 nan 8.150 nan 0.000 0.492 734 I N 3.717 124.350 120.570 0.105 0.000 2.322 734 I HA 0.189 4.359 4.170 0.001 0.000 0.292 734 I C -0.539 175.610 176.117 0.054 0.000 1.060 734 I CA 0.070 61.413 61.300 0.072 0.000 1.309 734 I CB 0.564 38.591 38.000 0.045 0.000 1.415 734 I HN 0.472 nan 8.210 nan 0.000 0.492 735 L N 7.478 128.732 121.223 0.050 0.000 2.295 735 L HA 0.584 4.924 4.340 0.001 0.000 0.285 735 L C 0.081 176.972 176.870 0.035 0.000 1.035 735 L CA -0.584 54.283 54.840 0.045 0.000 0.806 735 L CB 1.148 43.237 42.059 0.051 0.000 1.214 735 L HN 0.584 nan 8.230 nan 0.000 0.426 736 R N 2.943 123.467 120.500 0.039 0.000 2.744 736 R HA 0.702 5.042 4.340 0.001 0.000 0.279 736 R C -1.077 175.254 176.300 0.052 0.000 0.977 736 R CA -0.902 55.219 56.100 0.035 0.000 0.906 736 R CB 2.549 32.865 30.300 0.028 0.000 1.197 736 R HN 0.474 nan 8.270 nan 0.000 0.463 737 L N 0.791 122.047 121.223 0.055 0.000 2.416 737 L HA 0.430 4.771 4.340 0.001 0.000 0.263 737 L C 1.576 178.478 176.870 0.054 0.000 1.065 737 L CA -0.439 54.446 54.840 0.075 0.000 0.798 737 L CB 0.996 43.116 42.059 0.101 0.000 1.267 737 L HN 0.797 nan 8.230 nan 0.000 0.467 738 A N 0.811 123.663 122.820 0.054 0.000 1.917 738 A HA -0.230 4.091 4.320 0.001 0.000 0.219 738 A C 1.538 179.142 177.584 0.033 0.000 1.182 738 A CA 2.104 54.165 52.037 0.039 0.000 0.633 738 A CB -0.729 18.293 19.000 0.037 0.000 0.819 738 A HN 0.943 nan 8.150 nan 0.000 0.448 739 D N -2.136 118.286 120.400 0.037 0.000 2.336 739 D HA 0.274 4.914 4.640 0.001 0.000 0.229 739 D C 1.153 177.467 176.300 0.024 0.000 1.061 739 D CA 1.014 55.032 54.000 0.029 0.000 0.875 739 D CB -0.616 40.203 40.800 0.032 0.000 0.904 739 D HN 0.877 nan 8.370 nan 0.000 0.525 740 G N 0.031 108.846 108.800 0.025 0.000 2.199 740 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 740 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 740 G C 0.570 175.478 174.900 0.014 0.000 0.982 740 G CA 0.581 45.692 45.100 0.018 0.000 0.632 740 G HN 0.823 nan 8.290 nan 0.000 0.529 741 S N -0.573 115.137 115.700 0.017 0.000 2.625 741 S HA 0.716 5.186 4.470 0.001 0.000 0.262 741 S C 0.043 174.643 174.600 -0.001 0.000 1.223 741 S CA 0.451 58.655 58.200 0.006 0.000 0.993 741 S CB 1.085 64.290 63.200 0.008 0.000 1.051 741 S HN 0.691 nan 8.310 nan 0.000 0.562 742 Q N -0.070 119.712 119.800 -0.031 0.000 2.423 742 Q HA 0.593 4.934 4.340 0.001 0.000 0.278 742 Q C -2.950 172.957 176.000 -0.156 0.000 1.097 742 Q CA -2.119 53.651 55.803 -0.054 0.000 0.809 742 Q CB 1.226 29.937 28.738 -0.045 0.000 1.391 742 Q HN 0.420 nan 8.270 nan 0.000 0.428 743 P HA 0.057 nan 4.420 nan 0.000 0.267 743 P C -2.433 174.559 177.300 -0.514 0.000 1.200 743 P CA -0.779 61.989 63.100 -0.553 0.000 0.772 743 P CB -0.210 31.324 31.700 -0.276 0.000 0.855 744 P HA 0.080 nan 4.420 nan 0.000 0.274 744 P C -0.342 176.844 177.300 -0.190 0.000 1.231 744 P CA -0.312 62.536 63.100 -0.420 0.000 0.790 744 P CB 0.400 31.776 31.700 -0.540 0.000 0.951 745 F N 1.554 121.404 119.950 -0.166 0.000 2.623 745 F HA 0.262 4.790 4.527 0.001 0.000 0.383 745 F C 1.539 177.304 175.800 -0.059 0.000 1.077 745 F CA 2.247 60.197 58.000 -0.082 0.000 1.268 745 F CB -0.249 38.719 39.000 -0.053 0.000 1.053 745 F HN 0.737 nan 8.300 nan 0.000 0.571 746 G N 3.250 111.748 108.800 -0.504 0.000 2.254 746 G HA2 -0.152 3.809 3.960 0.001 0.000 0.225 746 G HA3 -0.152 3.809 3.960 0.001 0.000 0.225 746 G C 0.325 175.164 174.900 -0.101 0.000 1.003 746 G CA -0.125 44.822 45.100 -0.255 0.000 0.622 746 G HN 1.411 nan 8.290 nan 0.000 0.507 747 A N 0.754 123.533 122.820 -0.068 0.000 2.565 747 A HA 0.542 4.863 4.320 0.001 0.000 0.237 747 A C 1.007 178.614 177.584 0.039 0.000 1.053 747 A CA 1.332 53.412 52.037 0.071 0.000 0.755 747 A CB 0.096 19.156 19.000 0.099 0.000 0.980 747 A HN 2.038 nan 8.150 nan 0.000 0.506 748 S N 1.541 117.289 115.700 0.079 0.000 2.508 748 S HA 0.582 5.053 4.470 0.001 0.000 0.284 748 S C -0.444 174.183 174.600 0.045 0.000 1.192 748 S CA -0.725 57.496 58.200 0.036 0.000 1.070 748 S CB 1.382 64.599 63.200 0.028 0.000 1.004 748 S HN 0.770 nan 8.310 nan 0.000 0.493 749 V N 3.564 123.486 119.914 0.014 0.000 2.347 749 V HA 0.559 4.679 4.120 0.001 0.000 0.280 749 V C 0.375 176.461 176.094 -0.012 0.000 1.021 749 V CA -0.534 61.771 62.300 0.008 0.000 0.847 749 V CB 0.956 32.775 31.823 -0.007 0.000 0.990 749 V HN 1.119 nan 8.190 nan 0.000 0.444 750 T N 1.058 115.607 114.554 -0.009 0.000 2.856 750 T HA 0.620 4.971 4.350 0.001 0.000 0.283 750 T C 0.193 174.878 174.700 -0.024 0.000 1.008 750 T CA -0.514 61.575 62.100 -0.019 0.000 0.997 750 T CB 1.694 70.554 68.868 -0.014 0.000 0.992 750 T HN 0.743 nan 8.240 nan 0.000 0.454 751 S N 0.952 116.633 115.700 -0.032 0.000 2.608 751 S HA 0.134 4.605 4.470 0.001 0.000 0.261 751 S C 1.130 175.715 174.600 -0.026 0.000 1.314 751 S CA -0.369 57.811 58.200 -0.033 0.000 0.992 751 S CB 0.489 63.666 63.200 -0.038 0.000 0.935 751 S HN 0.928 nan 8.310 nan 0.000 0.564 752 E N 0.080 120.266 120.200 -0.025 0.000 2.333 752 E HA -0.101 4.250 4.350 0.001 0.000 0.198 752 E C 1.104 177.692 176.600 -0.020 0.000 1.007 752 E CA 0.812 57.200 56.400 -0.021 0.000 0.845 752 E CB -0.030 29.658 29.700 -0.019 0.000 0.766 752 E HN 0.534 nan 8.360 nan 0.000 0.507 753 K N -1.242 119.145 120.400 -0.022 0.000 2.358 753 K HA 0.207 4.528 4.320 0.001 0.000 0.197 753 K C 1.035 177.622 176.600 -0.021 0.000 1.025 753 K CA 0.546 56.820 56.287 -0.021 0.000 1.104 753 K CB 0.708 33.195 32.500 -0.021 0.000 0.855 753 K HN 0.455 nan 8.250 nan 0.000 0.531 754 G N -0.285 108.502 108.800 -0.022 0.000 2.194 754 G HA2 -0.247 3.714 3.960 0.001 0.000 0.236 754 G HA3 -0.247 3.714 3.960 0.001 0.000 0.236 754 G C 0.416 175.302 174.900 -0.022 0.000 0.987 754 G CA 0.042 45.130 45.100 -0.021 0.000 0.635 754 G HN 0.770 nan 8.290 nan 0.000 0.520 755 R N 0.909 121.394 120.500 -0.025 0.000 2.340 755 R HA 0.718 5.058 4.340 0.001 0.000 0.300 755 R C 0.311 176.593 176.300 -0.030 0.000 1.069 755 R CA 0.555 56.638 56.100 -0.028 0.000 0.984 755 R CB 0.283 30.564 30.300 -0.031 0.000 1.003 755 R HN 0.759 nan 8.270 nan 0.000 0.459 756 E N 2.669 122.853 120.200 -0.027 0.000 2.217 756 E HA 0.083 4.433 4.350 0.001 0.000 0.279 756 E C 0.183 176.757 176.600 -0.043 0.000 1.068 756 E CA -0.139 56.244 56.400 -0.028 0.000 0.882 756 E CB 0.452 30.141 29.700 -0.019 0.000 1.039 756 E HN 0.671 nan 8.360 nan 0.000 0.418 757 L N 3.755 124.942 121.223 -0.059 0.000 2.446 757 L HA 0.315 4.656 4.340 0.001 0.000 0.219 757 L C 1.084 177.885 176.870 -0.115 0.000 1.116 757 L CA 0.494 55.277 54.840 -0.096 0.000 0.844 757 L CB 0.045 42.033 42.059 -0.117 0.000 0.970 757 L HN 0.710 nan 8.230 nan 0.000 0.457 758 G N -0.608 108.147 108.800 -0.075 0.000 2.315 758 G HA2 0.379 4.340 3.960 0.001 0.000 0.294 758 G HA3 0.379 4.340 3.960 0.001 0.000 0.294 758 G C -1.622 173.257 174.900 -0.036 0.000 1.300 758 G CA -0.762 44.304 45.100 -0.057 0.000 0.843 758 G HN -0.164 nan 8.290 nan 0.000 0.527 759 M N 0.135 119.717 119.600 -0.030 0.000 2.530 759 M HA 0.511 4.991 4.480 0.001 0.000 0.307 759 M C -0.172 176.076 176.300 -0.086 0.000 1.161 759 M CA -0.994 54.265 55.300 -0.068 0.000 0.903 759 M CB 2.604 35.135 32.600 -0.115 0.000 1.711 759 M HN 0.309 nan 8.290 nan 0.000 0.451 760 V N 2.276 122.118 119.914 -0.120 0.000 2.521 760 V HA 0.346 4.466 4.120 0.001 0.000 0.286 760 V C 0.573 176.489 176.094 -0.297 0.000 1.034 760 V CA 0.011 62.239 62.300 -0.120 0.000 1.045 760 V CB 0.333 32.097 31.823 -0.099 0.000 0.974 760 V HN 1.029 nan 8.190 nan 0.000 0.480 761 A N 4.935 127.674 122.820 -0.135 0.000 3.453 761 A HA 0.413 4.733 4.320 0.001 0.000 0.159 761 A C 0.282 178.022 177.584 0.259 0.000 1.974 761 A CA -0.389 51.601 52.037 -0.079 0.000 1.121 761 A CB -0.024 19.061 19.000 0.143 0.000 1.879 761 A HN 0.713 nan 8.150 nan 0.000 0.752 762 D N 0.269 120.870 120.400 0.334 0.000 2.312 762 D HA 0.347 4.988 4.640 0.001 0.000 0.248 762 D C -0.367 175.985 176.300 0.087 0.000 1.086 762 D CA 0.130 54.255 54.000 0.208 0.000 0.948 762 D CB 0.763 41.640 40.800 0.128 0.000 1.162 762 D HN 0.420 nan 8.370 nan 0.000 0.446 763 E N 0.277 120.504 120.200 0.044 0.000 2.971 763 E HA -0.231 4.120 4.350 0.001 0.000 0.278 763 E C 0.917 177.523 176.600 0.010 0.000 1.009 763 E CA 0.985 57.392 56.400 0.012 0.000 0.862 763 E CB -1.728 27.970 29.700 -0.003 0.000 1.436 763 E HN 0.981 nan 8.360 nan 0.000 0.434 764 G N -0.566 108.242 108.800 0.013 0.000 2.155 764 G HA2 -0.335 3.625 3.960 0.001 0.000 0.257 764 G HA3 -0.335 3.625 3.960 0.001 0.000 0.257 764 G C 0.048 174.972 174.900 0.040 0.000 0.983 764 G CA 0.430 45.533 45.100 0.006 0.000 0.676 764 G HN 0.254 nan 8.290 nan 0.000 0.528 765 L N 1.156 122.416 121.223 0.061 0.000 2.290 765 L HA 0.772 5.112 4.340 0.001 0.000 0.284 765 L C 0.408 177.408 176.870 0.216 0.000 1.078 765 L CA -0.078 54.836 54.840 0.124 0.000 0.815 765 L CB 1.065 43.146 42.059 0.037 0.000 1.162 765 L HN 0.806 nan 8.230 nan 0.000 0.435 766 A N 6.185 129.176 122.820 0.286 0.000 2.335 766 A HA 0.341 4.662 4.320 0.001 0.000 0.304 766 A C -1.251 176.492 177.584 0.264 0.000 1.118 766 A CA -0.635 51.540 52.037 0.230 0.000 0.757 766 A CB 0.626 19.676 19.000 0.084 0.000 1.188 766 A HN 0.818 nan 8.150 nan 0.000 0.460 767 W N 5.727 126.985 121.300 -0.070 0.000 2.345 767 W HA 0.538 5.198 4.660 0.000 0.000 0.308 767 W C -1.981 174.382 176.519 -0.260 0.000 1.273 767 W CA -0.120 56.929 57.345 -0.493 0.000 1.243 767 W CB 0.552 29.602 29.460 -0.683 0.000 1.260 767 W HN 0.532 nan 8.180 nan 0.000 0.509 768 L N 6.036 126.670 121.223 -0.980 0.000 2.346 768 L HA 0.398 4.739 4.340 0.001 0.000 0.276 768 L C 0.034 176.342 176.870 -0.938 0.000 1.006 768 L CA -0.662 53.745 54.840 -0.721 0.000 0.817 768 L CB 2.064 43.879 42.059 -0.407 0.000 1.272 768 L HN 0.247 nan 8.230 nan 0.000 0.421 769 S N 0.388 115.755 115.700 -0.555 0.000 2.513 769 S HA 0.650 5.120 4.470 0.001 0.000 0.299 769 S C 0.577 175.041 174.600 -0.226 0.000 1.087 769 S CA 0.004 57.971 58.200 -0.389 0.000 1.012 769 S CB 1.782 64.846 63.200 -0.228 0.000 1.044 769 S HN 1.025 nan 8.310 nan 0.000 0.485 770 G N 0.973 109.669 108.800 -0.174 0.000 2.176 770 G HA2 -0.223 3.737 3.960 0.001 0.000 0.252 770 G HA3 -0.223 3.737 3.960 0.001 0.000 0.252 770 G C 0.020 174.854 174.900 -0.110 0.000 1.024 770 G CA -0.030 45.003 45.100 -0.112 0.000 0.755 770 G HN 0.723 nan 8.290 nan 0.000 0.507 771 V N 1.058 120.887 119.914 -0.141 0.000 2.585 771 V HA 0.387 4.507 4.120 0.001 0.000 0.296 771 V C 1.037 177.082 176.094 -0.081 0.000 1.035 771 V CA 0.793 63.023 62.300 -0.117 0.000 1.084 771 V CB 1.281 33.018 31.823 -0.144 0.000 0.953 771 V HN 0.372 nan 8.190 nan 0.000 0.483 772 T N 8.109 122.627 114.554 -0.061 0.000 2.749 772 T HA 0.330 4.681 4.350 0.001 0.000 0.287 772 T C -2.530 172.148 174.700 -0.037 0.000 0.970 772 T CA -1.215 60.859 62.100 -0.044 0.000 0.980 772 T CB 1.340 70.187 68.868 -0.034 0.000 0.924 772 T HN 0.438 nan 8.240 nan 0.000 0.456 773 P HA 0.273 nan 4.420 nan 0.000 0.266 773 P C 1.028 178.317 177.300 -0.019 0.000 1.215 773 P CA 0.727 63.813 63.100 -0.025 0.000 0.763 773 P CB 0.353 32.041 31.700 -0.020 0.000 0.806 774 G N 2.115 110.905 108.800 -0.017 0.000 2.195 774 G HA2 -0.177 3.783 3.960 0.001 0.000 0.224 774 G HA3 -0.177 3.783 3.960 0.001 0.000 0.224 774 G C 0.090 174.982 174.900 -0.014 0.000 0.990 774 G CA 0.052 45.144 45.100 -0.013 0.000 0.639 774 G HN 0.643 nan 8.290 nan 0.000 0.514 775 E N 0.554 120.743 120.200 -0.018 0.000 2.314 775 E HA 0.642 4.992 4.350 0.001 0.000 0.262 775 E C -0.534 176.056 176.600 -0.017 0.000 1.093 775 E CA -0.298 56.091 56.400 -0.019 0.000 0.908 775 E CB 0.935 30.620 29.700 -0.024 0.000 1.091 775 E HN 0.027 nan 8.360 nan 0.000 0.425 776 T N 2.489 117.033 114.554 -0.015 0.000 2.744 776 T HA 0.333 4.684 4.350 0.001 0.000 0.291 776 T C -0.105 174.586 174.700 -0.015 0.000 0.957 776 T CA -0.568 61.524 62.100 -0.013 0.000 1.002 776 T CB 0.204 69.066 68.868 -0.011 0.000 0.919 776 T HN 0.303 nan 8.240 nan 0.000 0.468 777 L N 2.460 123.675 121.223 -0.012 0.000 2.334 777 L HA 0.538 4.878 4.340 0.001 0.000 0.275 777 L C 0.397 177.266 176.870 -0.002 0.000 1.036 777 L CA -0.770 54.062 54.840 -0.012 0.000 0.807 777 L CB 1.518 43.568 42.059 -0.014 0.000 1.231 777 L HN 0.552 nan 8.230 nan 0.000 0.438 778 S N 1.397 117.095 115.700 -0.003 0.000 2.451 778 S HA 0.545 5.016 4.470 0.001 0.000 0.301 778 S C -0.344 174.270 174.600 0.023 0.000 1.116 778 S CA -0.620 57.581 58.200 0.001 0.000 1.093 778 S CB 1.948 65.141 63.200 -0.013 0.000 1.017 778 S HN 0.272 nan 8.310 nan 0.000 0.482 779 V N 3.980 123.922 119.914 0.047 0.000 2.370 779 V HA 0.416 4.537 4.120 0.001 0.000 0.283 779 V C -0.608 175.549 176.094 0.104 0.000 1.023 779 V CA -0.876 61.496 62.300 0.120 0.000 0.857 779 V CB 0.981 32.935 31.823 0.217 0.000 0.985 779 V HN 0.847 nan 8.190 nan 0.000 0.443 780 N N 4.584 123.366 118.700 0.137 0.000 2.342 780 N HA 0.820 5.560 4.740 0.001 0.000 0.293 780 N C -1.122 174.536 175.510 0.247 0.000 1.026 780 N CA -0.699 52.391 53.050 0.067 0.000 0.857 780 N CB 1.877 40.378 38.487 0.025 0.000 1.256 780 N HN 0.813 nan 8.380 nan 0.000 0.484 781 W N 0.158 121.458 121.300 0.001 0.000 3.248 781 W HA 0.496 5.156 4.660 0.001 0.000 0.311 781 W C -1.272 175.252 176.519 0.010 0.000 1.258 781 W CA -0.739 56.611 57.345 0.007 0.000 1.191 781 W CB 0.729 30.197 29.460 0.013 0.000 1.389 781 W HN 0.373 nan 8.180 nan 0.000 0.561 782 D N 1.533 122.060 120.400 0.211 0.000 3.012 782 D HA -0.117 4.523 4.640 0.001 0.000 0.222 782 D C 1.363 177.657 176.300 -0.011 0.000 1.167 782 D CA 2.957 57.011 54.000 0.090 0.000 0.854 782 D CB -1.390 39.453 40.800 0.071 0.000 1.107 782 D HN 1.911 nan 8.370 nan 0.000 0.421 783 G N -0.665 108.130 108.800 -0.009 0.000 2.157 783 G HA2 -0.342 3.618 3.960 0.001 0.000 0.248 783 G HA3 -0.342 3.618 3.960 0.001 0.000 0.248 783 G C 0.159 175.017 174.900 -0.071 0.000 0.979 783 G CA 0.766 45.850 45.100 -0.027 0.000 0.650 783 G HN 0.510 nan 8.290 nan 0.000 0.529 784 K N -0.352 119.964 120.400 -0.140 0.000 2.375 784 K HA 0.651 4.971 4.320 0.001 0.000 0.249 784 K C 0.139 176.613 176.600 -0.210 0.000 0.942 784 K CA -1.223 54.960 56.287 -0.173 0.000 0.806 784 K CB 2.124 34.494 32.500 -0.218 0.000 1.227 784 K HN 0.090 nan 8.250 nan 0.000 0.430 785 I N 3.315 123.792 120.570 -0.156 0.000 2.573 785 I HA -0.095 4.075 4.170 0.001 0.000 0.295 785 I C 1.271 177.251 176.117 -0.228 0.000 1.141 785 I CA 0.331 61.541 61.300 -0.150 0.000 1.364 785 I CB 0.319 38.265 38.000 -0.091 0.000 1.447 785 I HN 0.663 nan 8.210 nan 0.000 0.571 786 Q N 4.888 124.463 119.800 -0.375 0.000 2.212 786 Q HA 0.001 4.341 4.340 0.001 0.000 0.199 786 Q C 0.119 175.963 176.000 -0.259 0.000 0.950 786 Q CA 0.912 56.398 55.803 -0.527 0.000 0.863 786 Q CB 0.407 28.329 28.738 -1.359 0.000 0.944 786 Q HN 0.908 nan 8.270 nan 0.000 0.465 787 C N -2.991 116.229 119.300 -0.133 0.000 3.306 787 C HA 0.675 5.136 4.460 0.001 0.000 0.335 787 C C -1.362 173.630 174.990 0.004 0.000 1.382 787 C CA -1.366 57.636 59.018 -0.026 0.000 1.254 787 C CB 1.151 28.920 27.740 0.047 0.000 1.555 787 C HN 0.274 nan 8.230 nan 0.000 0.463 788 Q N 0.177 119.985 119.800 0.012 0.000 2.433 788 Q HA 0.846 5.186 4.340 0.001 0.000 0.279 788 Q C -1.401 174.611 176.000 0.020 0.000 1.105 788 Q CA -0.749 55.061 55.803 0.012 0.000 0.815 788 Q CB 2.767 31.503 28.738 -0.003 0.000 1.403 788 Q HN 0.646 nan 8.270 nan 0.000 0.435 789 V N 1.602 121.525 119.914 0.016 0.000 2.735 789 V HA 0.354 4.474 4.120 0.001 0.000 0.310 789 V C -1.001 175.097 176.094 0.005 0.000 1.061 789 V CA -0.848 61.462 62.300 0.016 0.000 0.913 789 V CB 2.083 33.918 31.823 0.020 0.000 1.005 789 V HN 0.677 nan 8.190 nan 0.000 0.428 790 N N 2.887 121.590 118.700 0.005 0.000 2.501 790 N HA 0.374 5.114 4.740 0.001 0.000 0.245 790 N C -0.787 174.722 175.510 -0.002 0.000 0.974 790 N CA -0.264 52.786 53.050 -0.000 0.000 0.941 790 N CB 1.422 39.910 38.487 0.001 0.000 1.122 790 N HN 0.404 nan 8.380 nan 0.000 0.507 791 V N 5.584 125.493 119.914 -0.008 0.000 2.479 791 V HA 0.221 4.342 4.120 0.001 0.000 0.281 791 V C -1.765 174.323 176.094 -0.009 0.000 1.031 791 V CA -1.251 61.042 62.300 -0.012 0.000 1.038 791 V CB 0.417 32.225 31.823 -0.024 0.000 0.981 791 V HN 0.661 nan 8.190 nan 0.000 0.478 792 P HA 0.014 nan 4.420 nan 0.000 0.265 792 P C 0.794 178.090 177.300 -0.006 0.000 1.187 792 P CA 0.008 63.106 63.100 -0.003 0.000 0.766 792 P CB 0.399 32.100 31.700 0.001 0.000 0.820 793 E N 0.723 120.920 120.200 -0.005 0.000 2.511 793 E HA -0.066 4.285 4.350 0.001 0.000 0.196 793 E C 0.258 176.855 176.600 -0.005 0.000 1.066 793 E CA 0.655 57.051 56.400 -0.007 0.000 0.871 793 E CB -0.597 29.100 29.700 -0.005 0.000 0.863 793 E HN 0.433 nan 8.360 nan 0.000 0.520 794 T N -2.004 112.548 114.554 -0.003 0.000 3.092 794 T HA 0.486 4.837 4.350 0.001 0.000 0.258 794 T C 0.726 175.425 174.700 -0.001 0.000 1.031 794 T CA -0.116 61.984 62.100 -0.001 0.000 0.925 794 T CB 0.545 69.415 68.868 0.002 0.000 1.036 794 T HN 0.282 nan 8.240 nan 0.000 0.544 795 A N 2.444 125.261 122.820 -0.005 0.000 2.511 795 A HA 0.603 4.923 4.320 0.001 0.000 0.242 795 A C 0.395 177.974 177.584 -0.008 0.000 1.069 795 A CA -0.627 51.406 52.037 -0.006 0.000 0.763 795 A CB -0.436 18.555 19.000 -0.015 0.000 1.001 795 A HN 0.831 nan 8.150 nan 0.000 0.498 796 I N -0.645 119.925 120.570 -0.002 0.000 2.846 796 I HA 0.604 4.774 4.170 0.001 0.000 0.307 796 I C 0.155 176.273 176.117 0.001 0.000 1.053 796 I CA -0.770 60.530 61.300 0.000 0.000 1.050 796 I CB 1.972 39.978 38.000 0.010 0.000 1.239 796 I HN 0.390 nan 8.210 nan 0.000 0.439 797 S N 2.253 117.953 115.700 0.000 0.000 2.558 797 S HA 0.008 4.478 4.470 0.001 0.000 0.288 797 S C 0.233 174.862 174.600 0.048 0.000 1.318 797 S CA 0.559 58.763 58.200 0.006 0.000 1.056 797 S CB -0.133 63.074 63.200 0.011 0.000 0.853 797 S HN 0.937 nan 8.310 nan 0.000 0.505 798 D N 0.569 121.019 120.400 0.085 0.000 3.059 798 D HA -0.164 4.476 4.640 0.001 0.000 0.220 798 D C -0.029 176.354 176.300 0.139 0.000 1.169 798 D CA 1.073 55.169 54.000 0.160 0.000 0.902 798 D CB -0.738 40.148 40.800 0.144 0.000 1.116 798 D HN 0.692 nan 8.370 nan 0.000 0.417 799 Q N 0.635 120.496 119.800 0.101 0.000 2.341 799 Q HA 0.298 4.638 4.340 0.001 0.000 0.268 799 Q C -0.263 175.800 176.000 0.105 0.000 1.013 799 Q CA -0.487 55.371 55.803 0.092 0.000 0.798 799 Q CB 1.216 29.988 28.738 0.057 0.000 1.253 799 Q HN 0.148 nan 8.270 nan 0.000 0.457 800 Q N 3.543 123.424 119.800 0.136 0.000 2.315 800 Q HA 0.155 4.496 4.340 0.001 0.000 0.289 800 Q C -1.185 174.872 176.000 0.095 0.000 1.044 800 Q CA 0.346 56.242 55.803 0.154 0.000 0.920 800 Q CB 0.565 29.389 28.738 0.144 0.000 1.214 800 Q HN 0.628 nan 8.270 nan 0.000 0.392 801 L N 3.983 125.261 121.223 0.092 0.000 2.334 801 L HA 0.469 4.809 4.340 0.001 0.000 0.273 801 L C -0.869 176.034 176.870 0.056 0.000 1.013 801 L CA -1.115 53.760 54.840 0.057 0.000 0.816 801 L CB 1.485 43.567 42.059 0.038 0.000 1.278 801 L HN 0.561 nan 8.230 nan 0.000 0.431 802 L N 4.070 125.318 121.223 0.041 0.000 2.276 802 L HA 0.576 4.916 4.340 0.001 0.000 0.286 802 L C -1.222 175.667 176.870 0.030 0.000 1.024 802 L CA 0.103 54.964 54.840 0.036 0.000 0.826 802 L CB 0.820 42.896 42.059 0.028 0.000 1.211 802 L HN 0.409 nan 8.230 nan 0.000 0.422 803 L N 7.076 128.319 121.223 0.033 0.000 2.362 803 L HA 0.637 4.977 4.340 0.001 0.000 0.275 803 L C -2.300 174.590 176.870 0.033 0.000 0.998 803 L CA -1.836 53.022 54.840 0.029 0.000 0.820 803 L CB 2.219 44.295 42.059 0.027 0.000 1.270 803 L HN 0.457 nan 8.230 nan 0.000 0.415 804 P HA 0.142 nan 4.420 nan 0.000 0.280 804 P C -1.041 176.284 177.300 0.041 0.000 1.244 804 P CA -0.521 62.600 63.100 0.034 0.000 0.784 804 P CB 0.671 32.387 31.700 0.027 0.000 0.913 805 C N 3.138 122.472 119.300 0.056 0.000 2.246 805 C HA 0.456 4.916 4.460 0.001 0.000 0.329 805 C C 0.749 175.776 174.990 0.062 0.000 1.221 805 C CA -0.131 58.930 59.018 0.071 0.000 1.697 805 C CB -0.736 27.073 27.740 0.116 0.000 2.312 805 C HN 0.578 nan 8.230 nan 0.000 0.509 806 T N 2.426 117.004 114.554 0.040 0.000 2.795 806 T HA 0.510 4.860 4.350 0.001 0.000 0.282 806 T C -2.571 172.137 174.700 0.014 0.000 0.980 806 T CA -1.815 60.302 62.100 0.027 0.000 1.012 806 T CB 1.336 70.214 68.868 0.017 0.000 0.936 806 T HN 0.264 nan 8.240 nan 0.000 0.457 807 P HA 0.000 nan 4.420 nan 0.000 0.216 807 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 807 P CB 0.000 31.695 31.700 -0.008 0.000 0.726