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_E DATA FIRST_RESID 729 DATA SEQUENCE KRLFAILRLA DGSQPPFGAS VTSEKGRELG MVADEGLAWL SGVTPGETLS DATA SEQUENCE VNWDGKIQCQ VNVPETAISD QQLLLPCTP 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 729 K HA 0.000 nan 4.320 nan 0.000 0.191 729 K C 0.000 176.627 176.600 0.044 0.000 0.988 729 K CA 0.000 56.307 56.287 0.033 0.000 0.838 729 K CB 0.000 32.516 32.500 0.026 0.000 1.064 730 R N 0.870 121.404 120.500 0.056 0.000 2.490 730 R HA 0.514 4.850 4.340 -0.006 0.000 0.278 730 R C -0.664 175.692 176.300 0.092 0.000 1.069 730 R CA -0.713 55.435 56.100 0.081 0.000 1.080 730 R CB 0.768 31.124 30.300 0.094 0.000 1.030 730 R HN 0.039 nan 8.270 nan 0.000 0.491 731 L N 2.989 124.278 121.223 0.110 0.000 2.470 731 L HA 0.341 4.678 4.340 -0.006 0.000 0.268 731 L C -1.568 175.393 176.870 0.151 0.000 0.964 731 L CA -0.600 54.302 54.840 0.104 0.000 0.839 731 L CB 1.651 43.740 42.059 0.050 0.000 1.276 731 L HN 0.458 nan 8.230 nan 0.000 0.403 732 F N 5.568 125.480 119.950 -0.063 0.000 2.368 732 F HA 0.728 5.251 4.527 -0.006 0.000 0.362 732 F C -0.001 175.637 175.800 -0.270 0.000 1.137 732 F CA -1.217 56.636 58.000 -0.246 0.000 1.161 732 F CB 0.400 39.309 39.000 -0.151 0.000 1.265 732 F HN 0.610 nan 8.300 nan 0.000 0.530 733 A N 7.647 130.368 122.820 -0.165 0.000 2.274 733 A HA 0.624 4.940 4.320 -0.006 0.000 0.309 733 A C -0.404 176.933 177.584 -0.411 0.000 1.226 733 A CA -0.620 51.251 52.037 -0.276 0.000 0.853 733 A CB 0.199 19.118 19.000 -0.135 0.000 1.146 733 A HN 0.688 nan 8.150 nan 0.000 0.518 734 I N 3.822 124.134 120.570 -0.430 0.000 2.306 734 I HA 0.185 4.352 4.170 -0.006 0.000 0.288 734 I C -0.684 175.317 176.117 -0.193 0.000 1.036 734 I CA -0.057 61.038 61.300 -0.342 0.000 1.221 734 I CB 0.802 38.580 38.000 -0.371 0.000 1.385 734 I HN 0.503 nan 8.210 nan 0.000 0.472 735 L N 7.331 128.470 121.223 -0.140 0.000 2.265 735 L HA 0.508 4.844 4.340 -0.006 0.000 0.288 735 L C -0.039 176.797 176.870 -0.058 0.000 1.058 735 L CA -0.568 54.224 54.840 -0.080 0.000 0.809 735 L CB 0.491 42.520 42.059 -0.050 0.000 1.179 735 L HN 0.473 nan 8.230 nan 0.000 0.429 736 R N 3.377 123.854 120.500 -0.039 0.000 2.628 736 R HA 0.541 4.877 4.340 -0.006 0.000 0.288 736 R C -0.845 175.458 176.300 0.005 0.000 0.980 736 R CA -1.106 54.981 56.100 -0.022 0.000 0.891 736 R CB 2.153 32.434 30.300 -0.031 0.000 1.188 736 R HN 0.339 nan 8.270 nan 0.000 0.450 737 L N 1.291 122.529 121.223 0.026 0.000 2.476 737 L HA 0.199 4.535 4.340 -0.006 0.000 0.255 737 L C 1.779 178.663 176.870 0.024 0.000 1.218 737 L CA 0.583 55.451 54.840 0.046 0.000 0.819 737 L CB 0.438 42.544 42.059 0.078 0.000 1.119 737 L HN 0.868 nan 8.230 nan 0.000 0.485 738 A N 0.687 123.521 122.820 0.024 0.000 1.978 738 A HA -0.188 4.129 4.320 -0.006 0.000 0.220 738 A C 1.466 179.057 177.584 0.011 0.000 1.170 738 A CA 1.721 53.766 52.037 0.012 0.000 0.636 738 A CB -0.797 18.210 19.000 0.011 0.000 0.810 738 A HN 0.895 nan 8.150 nan 0.000 0.448 739 D N -2.348 118.063 120.400 0.018 0.000 2.340 739 D HA 0.270 4.906 4.640 -0.006 0.000 0.220 739 D C 1.144 177.451 176.300 0.010 0.000 1.039 739 D CA 0.933 54.942 54.000 0.015 0.000 0.866 739 D CB -0.532 40.281 40.800 0.022 0.000 0.913 739 D HN 0.799 nan 8.370 nan 0.000 0.523 740 G N 0.164 108.969 108.800 0.008 0.000 2.175 740 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.244 740 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.244 740 G C 0.432 175.331 174.900 -0.002 0.000 0.982 740 G CA 0.405 45.504 45.100 -0.001 0.000 0.641 740 G HN 0.789 nan 8.290 nan 0.000 0.527 741 S N -0.572 115.132 115.700 0.007 0.000 2.655 741 S HA 0.718 5.184 4.470 -0.006 0.000 0.265 741 S C -0.085 174.508 174.600 -0.012 0.000 1.240 741 S CA -0.249 57.951 58.200 0.000 0.000 0.986 741 S CB 1.473 64.682 63.200 0.014 0.000 0.985 741 S HN 0.533 nan 8.310 nan 0.000 0.562 742 Q N 0.619 120.394 119.800 -0.042 0.000 2.337 742 Q HA 0.496 4.832 4.340 -0.006 0.000 0.266 742 Q C -2.733 173.167 176.000 -0.168 0.000 1.023 742 Q CA -2.163 53.595 55.803 -0.075 0.000 0.829 742 Q CB 1.201 29.898 28.738 -0.068 0.000 1.306 742 Q HN 0.455 nan 8.270 nan 0.000 0.449 743 P HA 0.054 nan 4.420 nan 0.000 0.269 743 P C -2.414 174.583 177.300 -0.505 0.000 1.209 743 P CA -0.842 61.936 63.100 -0.536 0.000 0.776 743 P CB -0.102 31.458 31.700 -0.233 0.000 0.876 744 P HA 0.086 nan 4.420 nan 0.000 0.274 744 P C -0.379 176.816 177.300 -0.175 0.000 1.237 744 P CA -0.359 62.494 63.100 -0.412 0.000 0.793 744 P CB 0.432 31.809 31.700 -0.539 0.000 0.977 745 F N 1.483 121.339 119.950 -0.155 0.000 2.608 745 F HA 0.282 4.805 4.527 -0.006 0.000 0.380 745 F C 1.514 177.285 175.800 -0.048 0.000 1.083 745 F CA 2.081 60.041 58.000 -0.068 0.000 1.266 745 F CB -0.356 38.621 39.000 -0.037 0.000 1.076 745 F HN 0.735 nan 8.300 nan 0.000 0.574 746 G N 3.374 111.930 108.800 -0.406 0.000 2.175 746 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.244 746 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.244 746 G C 0.250 175.128 174.900 -0.037 0.000 0.982 746 G CA -0.091 44.909 45.100 -0.167 0.000 0.641 746 G HN 1.367 nan 8.290 nan 0.000 0.527 747 A N 0.451 123.254 122.820 -0.028 0.000 2.498 747 A HA 0.619 4.936 4.320 -0.006 0.000 0.239 747 A C 0.970 178.600 177.584 0.077 0.000 1.068 747 A CA 1.145 53.254 52.037 0.119 0.000 0.766 747 A CB 0.262 19.359 19.000 0.162 0.000 1.003 747 A HN 1.978 nan 8.150 nan 0.000 0.497 748 S N 1.049 116.818 115.700 0.116 0.000 2.525 748 S HA 0.625 5.092 4.470 -0.006 0.000 0.290 748 S C -0.500 174.144 174.600 0.073 0.000 1.152 748 S CA -0.710 57.530 58.200 0.067 0.000 1.072 748 S CB 1.411 64.644 63.200 0.055 0.000 1.027 748 S HN 0.744 nan 8.310 nan 0.000 0.500 749 V N 3.064 123.007 119.914 0.048 0.000 2.417 749 V HA 0.680 4.797 4.120 -0.006 0.000 0.291 749 V C 0.346 176.458 176.094 0.030 0.000 1.024 749 V CA -0.449 61.876 62.300 0.042 0.000 0.861 749 V CB 1.198 33.042 31.823 0.035 0.000 0.985 749 V HN 1.149 nan 8.190 nan 0.000 0.436 750 T N 0.863 115.431 114.554 0.023 0.000 2.893 750 T HA 0.656 5.003 4.350 -0.006 0.000 0.291 750 T C 0.052 174.758 174.700 0.010 0.000 1.028 750 T CA -0.416 61.693 62.100 0.015 0.000 0.995 750 T CB 1.798 70.672 68.868 0.010 0.000 1.051 750 T HN 0.767 nan 8.240 nan 0.000 0.470 751 S N 1.681 117.387 115.700 0.009 0.000 2.641 751 S HA 0.259 4.725 4.470 -0.006 0.000 0.261 751 S C 1.089 175.690 174.600 0.002 0.000 1.257 751 S CA -0.639 57.565 58.200 0.006 0.000 0.983 751 S CB 0.324 63.529 63.200 0.008 0.000 0.990 751 S HN 0.809 nan 8.310 nan 0.000 0.572 752 E N 0.889 121.089 120.200 0.001 0.000 2.110 752 E HA -0.132 4.214 4.350 -0.006 0.000 0.193 752 E C 2.311 178.910 176.600 -0.002 0.000 0.988 752 E CA 1.470 57.868 56.400 -0.002 0.000 0.804 752 E CB -0.511 29.187 29.700 -0.002 0.000 0.745 752 E HN 0.837 nan 8.360 nan 0.000 0.458 753 K N 0.585 120.985 120.400 0.000 0.000 2.504 753 K HA 0.060 4.376 4.320 -0.006 0.000 0.195 753 K C 1.474 178.074 176.600 0.001 0.000 1.036 753 K CA 1.000 57.287 56.287 0.001 0.000 0.984 753 K CB -0.627 31.874 32.500 0.002 0.000 0.788 753 K HN 0.355 nan 8.250 nan 0.000 0.488 754 G N -2.507 106.293 108.800 0.001 0.000 2.141 754 G HA2 0.095 4.052 3.960 -0.006 0.000 0.231 754 G HA3 0.095 4.052 3.960 -0.006 0.000 0.231 754 G C 0.432 175.335 174.900 0.005 0.000 0.984 754 G CA 0.756 45.857 45.100 0.001 0.000 0.660 754 G HN 1.267 nan 8.290 nan 0.000 0.525 755 R N 0.630 121.134 120.500 0.007 0.000 2.438 755 R HA 0.723 5.059 4.340 -0.006 0.000 0.287 755 R C 0.333 176.641 176.300 0.013 0.000 1.077 755 R CA 0.495 56.600 56.100 0.010 0.000 1.034 755 R CB 0.341 30.647 30.300 0.010 0.000 0.993 755 R HN 0.717 nan 8.270 nan 0.000 0.459 756 E N 2.580 122.789 120.200 0.015 0.000 2.129 756 E HA 0.115 4.461 4.350 -0.006 0.000 0.283 756 E C 0.174 176.787 176.600 0.022 0.000 1.080 756 E CA -0.146 56.265 56.400 0.019 0.000 0.867 756 E CB 0.404 30.115 29.700 0.019 0.000 1.056 756 E HN 0.662 nan 8.360 nan 0.000 0.404 757 L N 3.572 124.810 121.223 0.025 0.000 2.529 757 L HA 0.355 4.691 4.340 -0.006 0.000 0.223 757 L C 1.036 177.931 176.870 0.041 0.000 1.113 757 L CA 0.349 55.207 54.840 0.031 0.000 0.861 757 L CB 0.104 42.181 42.059 0.030 0.000 1.012 757 L HN 0.664 nan 8.230 nan 0.000 0.461 758 G N -0.400 108.423 108.800 0.038 0.000 2.321 758 G HA2 0.321 4.278 3.960 -0.006 0.000 0.298 758 G HA3 0.321 4.278 3.960 -0.006 0.000 0.298 758 G C -1.528 173.390 174.900 0.029 0.000 1.385 758 G CA -0.768 44.360 45.100 0.046 0.000 0.856 758 G HN -0.194 nan 8.290 nan 0.000 0.584 759 M N 0.348 119.959 119.600 0.018 0.000 2.535 759 M HA 0.488 4.965 4.480 -0.006 0.000 0.314 759 M C -0.030 176.235 176.300 -0.057 0.000 1.153 759 M CA -1.019 54.263 55.300 -0.030 0.000 0.924 759 M CB 2.275 34.831 32.600 -0.074 0.000 1.710 759 M HN 0.317 nan 8.290 nan 0.000 0.451 760 V N 2.008 121.861 119.914 -0.101 0.000 2.614 760 V HA 0.356 4.473 4.120 -0.006 0.000 0.291 760 V C 0.631 176.548 176.094 -0.294 0.000 1.049 760 V CA -0.057 62.168 62.300 -0.126 0.000 1.038 760 V CB 0.698 32.459 31.823 -0.105 0.000 0.980 760 V HN 1.042 nan 8.190 nan 0.000 0.481 761 A N 4.448 127.179 122.820 -0.149 0.000 3.369 761 A HA 0.461 4.777 4.320 -0.006 0.000 0.186 761 A C 0.191 177.870 177.584 0.159 0.000 1.849 761 A CA -0.530 51.419 52.037 -0.147 0.000 0.881 761 A CB -0.021 19.103 19.000 0.208 0.000 1.850 761 A HN 0.730 nan 8.150 nan 0.000 0.656 762 D N 0.185 120.818 120.400 0.388 0.000 2.344 762 D HA 0.302 4.939 4.640 -0.006 0.000 0.244 762 D C -0.275 176.115 176.300 0.150 0.000 1.134 762 D CA 0.438 54.612 54.000 0.290 0.000 0.930 762 D CB 0.362 41.304 40.800 0.237 0.000 1.175 762 D HN 0.531 nan 8.370 nan 0.000 0.437 763 E N -0.245 120.007 120.200 0.088 0.000 2.586 763 E HA -0.240 4.106 4.350 -0.006 0.000 0.259 763 E C 0.744 177.347 176.600 0.005 0.000 1.107 763 E CA 0.392 56.817 56.400 0.042 0.000 0.754 763 E CB -1.675 28.063 29.700 0.062 0.000 1.335 763 E HN 0.882 nan 8.360 nan 0.000 0.411 764 G N -0.011 108.780 108.800 -0.015 0.000 2.203 764 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.263 764 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.263 764 G C 0.267 175.120 174.900 -0.079 0.000 1.012 764 G CA 0.772 45.837 45.100 -0.057 0.000 0.749 764 G HN 0.322 nan 8.290 nan 0.000 0.512 765 L N -0.015 121.173 121.223 -0.059 0.000 2.326 765 L HA 0.676 5.012 4.340 -0.006 0.000 0.278 765 L C 0.565 177.319 176.870 -0.193 0.000 1.092 765 L CA -0.084 54.661 54.840 -0.159 0.000 0.810 765 L CB 1.706 43.694 42.059 -0.118 0.000 1.153 765 L HN 0.347 nan 8.230 nan 0.000 0.439 766 A N 4.052 126.693 122.820 -0.298 0.000 2.414 766 A HA 0.481 4.797 4.320 -0.006 0.000 0.286 766 A C -1.396 176.088 177.584 -0.167 0.000 1.073 766 A CA -0.522 51.433 52.037 -0.136 0.000 0.727 766 A CB 0.827 19.791 19.000 -0.060 0.000 1.215 766 A HN 0.699 nan 8.150 nan 0.000 0.430 767 W N 4.292 125.636 121.300 0.074 0.000 2.342 767 W HA 0.482 5.139 4.660 -0.006 0.000 0.310 767 W C -0.798 175.739 176.519 0.030 0.000 1.128 767 W CA -0.155 57.217 57.345 0.046 0.000 1.322 767 W CB 1.046 30.465 29.460 -0.069 0.000 1.251 767 W HN 0.490 nan 8.180 nan 0.000 0.439 768 L N 3.133 124.466 121.223 0.184 0.000 2.332 768 L HA 0.643 4.979 4.340 -0.006 0.000 0.269 768 L C 0.515 177.449 176.870 0.107 0.000 1.016 768 L CA -0.664 54.245 54.840 0.115 0.000 0.809 768 L CB 1.703 43.803 42.059 0.067 0.000 1.280 768 L HN 0.267 nan 8.230 nan 0.000 0.447 769 S N -1.522 114.222 115.700 0.074 0.000 2.607 769 S HA 0.708 5.175 4.470 -0.006 0.000 0.273 769 S C 0.206 174.830 174.600 0.041 0.000 1.148 769 S CA -0.192 58.043 58.200 0.059 0.000 0.833 769 S CB 1.638 64.870 63.200 0.054 0.000 1.130 769 S HN 1.210 nan 8.310 nan 0.000 0.470 770 G N -0.212 108.609 108.800 0.034 0.000 2.198 770 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.260 770 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.260 770 G C -0.076 174.838 174.900 0.023 0.000 1.025 770 G CA 0.098 45.214 45.100 0.025 0.000 0.769 770 G HN 1.238 nan 8.290 nan 0.000 0.507 771 V N 0.730 120.660 119.914 0.027 0.000 2.546 771 V HA 0.542 4.658 4.120 -0.006 0.000 0.284 771 V C 0.839 176.943 176.094 0.017 0.000 1.050 771 V CA 0.251 62.564 62.300 0.022 0.000 0.981 771 V CB 1.650 33.488 31.823 0.025 0.000 0.990 771 V HN 0.322 nan 8.190 nan 0.000 0.474 772 T N 7.521 122.082 114.554 0.012 0.000 2.749 772 T HA 0.352 4.698 4.350 -0.006 0.000 0.287 772 T C -2.553 172.151 174.700 0.007 0.000 0.970 772 T CA -1.203 60.903 62.100 0.010 0.000 0.980 772 T CB 1.404 70.277 68.868 0.007 0.000 0.924 772 T HN 0.432 nan 8.240 nan 0.000 0.456 773 P HA 0.187 nan 4.420 nan 0.000 0.264 773 P C 1.121 178.422 177.300 0.002 0.000 1.183 773 P CA 0.961 64.063 63.100 0.004 0.000 0.763 773 P CB 0.309 32.011 31.700 0.005 0.000 0.807 774 G N 1.644 110.444 108.800 -0.001 0.000 2.217 774 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.246 774 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.246 774 G C 0.174 175.072 174.900 -0.002 0.000 0.990 774 G CA 0.339 45.438 45.100 -0.002 0.000 0.627 774 G HN 0.696 nan 8.290 nan 0.000 0.522 775 E N 0.462 120.661 120.200 -0.001 0.000 2.345 775 E HA 0.620 4.967 4.350 -0.006 0.000 0.259 775 E C -0.528 176.070 176.600 -0.003 0.000 1.117 775 E CA -0.168 56.231 56.400 -0.001 0.000 0.913 775 E CB 0.819 30.520 29.700 0.001 0.000 1.057 775 E HN 0.049 nan 8.360 nan 0.000 0.432 776 T N 2.365 116.917 114.554 -0.003 0.000 2.749 776 T HA 0.344 4.690 4.350 -0.006 0.000 0.287 776 T C -0.145 174.554 174.700 -0.003 0.000 0.970 776 T CA -0.594 61.503 62.100 -0.005 0.000 0.980 776 T CB 0.219 69.083 68.868 -0.007 0.000 0.924 776 T HN 0.306 nan 8.240 nan 0.000 0.456 777 L N 2.269 123.491 121.223 -0.002 0.000 2.360 777 L HA 0.575 4.912 4.340 -0.006 0.000 0.271 777 L C 0.469 177.340 176.870 0.001 0.000 1.057 777 L CA -0.783 54.059 54.840 0.002 0.000 0.803 777 L CB 1.479 43.541 42.059 0.006 0.000 1.207 777 L HN 0.534 nan 8.230 nan 0.000 0.445 778 S N 0.920 116.621 115.700 0.002 0.000 2.472 778 S HA 0.552 5.018 4.470 -0.006 0.000 0.303 778 S C -0.421 174.187 174.600 0.015 0.000 1.099 778 S CA -0.602 57.595 58.200 -0.005 0.000 1.077 778 S CB 2.052 65.240 63.200 -0.020 0.000 1.031 778 S HN 0.270 nan 8.310 nan 0.000 0.487 779 V N 3.941 123.869 119.914 0.024 0.000 2.347 779 V HA 0.402 4.519 4.120 -0.006 0.000 0.280 779 V C -0.636 175.480 176.094 0.037 0.000 1.021 779 V CA -0.880 61.477 62.300 0.095 0.000 0.847 779 V CB 0.838 32.783 31.823 0.205 0.000 0.990 779 V HN 0.839 nan 8.190 nan 0.000 0.444 780 N N 4.681 123.433 118.700 0.087 0.000 2.321 780 N HA 0.828 5.564 4.740 -0.006 0.000 0.299 780 N C -0.980 174.654 175.510 0.206 0.000 1.048 780 N CA -0.731 52.321 53.050 0.003 0.000 0.836 780 N CB 1.856 40.340 38.487 -0.004 0.000 1.269 780 N HN 0.789 nan 8.380 nan 0.000 0.486 781 W N -0.647 120.656 121.300 0.005 0.000 3.005 781 W HA 0.505 5.165 4.660 -0.000 0.000 0.343 781 W C -1.184 175.343 176.519 0.014 0.000 1.243 781 W CA -0.813 56.539 57.345 0.012 0.000 1.186 781 W CB 0.517 29.988 29.460 0.017 0.000 1.453 781 W HN 0.322 nan 8.180 nan 0.000 0.575 782 D N 1.077 121.645 120.400 0.280 0.000 2.792 782 D HA -0.090 4.546 4.640 -0.006 0.000 0.231 782 D C 1.320 177.631 176.300 0.019 0.000 1.160 782 D CA 2.990 57.078 54.000 0.147 0.000 0.697 782 D CB -1.310 39.608 40.800 0.196 0.000 1.070 782 D HN 1.765 nan 8.370 nan 0.000 0.426 783 G N -1.729 107.076 108.800 0.009 0.000 2.132 783 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.234 783 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.234 783 G C 0.119 174.981 174.900 -0.063 0.000 0.989 783 G CA 1.186 46.276 45.100 -0.017 0.000 0.676 783 G HN 1.190 nan 8.290 nan 0.000 0.522 784 K N -1.488 118.837 120.400 -0.125 0.000 2.615 784 K HA 0.721 5.038 4.320 -0.006 0.000 0.291 784 K C -0.144 176.320 176.600 -0.227 0.000 1.017 784 K CA -0.594 55.602 56.287 -0.153 0.000 0.882 784 K CB 0.639 33.049 32.500 -0.151 0.000 1.522 784 K HN 0.796 nan 8.250 nan 0.000 0.412 785 I N 2.873 123.334 120.570 -0.182 0.000 2.494 785 I HA 0.048 4.214 4.170 -0.006 0.000 0.289 785 I C 1.311 177.255 176.117 -0.287 0.000 1.106 785 I CA -0.236 60.947 61.300 -0.196 0.000 1.369 785 I CB 0.702 38.632 38.000 -0.117 0.000 1.410 785 I HN 0.597 nan 8.210 nan 0.000 0.523 786 Q N 5.216 124.741 119.800 -0.459 0.000 2.204 786 Q HA 0.082 4.418 4.340 -0.006 0.000 0.198 786 Q C 0.459 176.292 176.000 -0.278 0.000 0.946 786 Q CA 0.686 56.141 55.803 -0.580 0.000 0.859 786 Q CB 0.471 28.334 28.738 -1.458 0.000 0.946 786 Q HN 0.898 nan 8.270 nan 0.000 0.474 787 C N -1.769 117.427 119.300 -0.174 0.000 3.306 787 C HA 0.712 5.169 4.460 -0.006 0.000 0.335 787 C C -1.194 173.780 174.990 -0.025 0.000 1.382 787 C CA -1.171 57.814 59.018 -0.054 0.000 1.254 787 C CB 1.514 29.267 27.740 0.022 0.000 1.555 787 C HN 0.229 nan 8.230 nan 0.000 0.463 788 Q N 0.379 120.173 119.800 -0.010 0.000 2.451 788 Q HA 0.818 5.154 4.340 -0.006 0.000 0.281 788 Q C -0.863 175.138 176.000 0.001 0.000 1.099 788 Q CA -0.772 55.028 55.803 -0.006 0.000 0.806 788 Q CB 2.746 31.475 28.738 -0.015 0.000 1.419 788 Q HN 1.078 nan 8.270 nan 0.000 0.427 789 V N -1.413 118.501 119.914 0.000 0.000 2.914 789 V HA 0.632 4.748 4.120 -0.006 0.000 0.314 789 V C -1.156 174.934 176.094 -0.007 0.000 1.084 789 V CA -0.969 61.329 62.300 -0.004 0.000 0.963 789 V CB 2.041 33.861 31.823 -0.006 0.000 1.025 789 V HN 0.770 nan 8.190 nan 0.000 0.432 790 N N 1.479 120.173 118.700 -0.011 0.000 2.469 790 N HA 0.572 5.308 4.740 -0.006 0.000 0.253 790 N C -0.774 174.729 175.510 -0.013 0.000 0.970 790 N CA -0.548 52.496 53.050 -0.010 0.000 0.940 790 N CB 1.933 40.414 38.487 -0.010 0.000 1.128 790 N HN 0.673 nan 8.380 nan 0.000 0.503 791 V N 4.064 123.972 119.914 -0.010 0.000 2.479 791 V HA 0.154 4.270 4.120 -0.006 0.000 0.281 791 V C -1.807 174.281 176.094 -0.009 0.000 1.031 791 V CA -1.351 60.943 62.300 -0.011 0.000 1.038 791 V CB 0.284 32.104 31.823 -0.005 0.000 0.981 791 V HN 0.564 nan 8.190 nan 0.000 0.478 792 P HA 0.006 nan 4.420 nan 0.000 0.265 792 P C 0.738 178.035 177.300 -0.006 0.000 1.187 792 P CA 0.151 63.245 63.100 -0.010 0.000 0.766 792 P CB 0.661 32.353 31.700 -0.013 0.000 0.820 793 E N 1.047 121.245 120.200 -0.004 0.000 2.338 793 E HA -0.120 4.226 4.350 -0.006 0.000 0.197 793 E C 0.948 177.547 176.600 -0.000 0.000 1.007 793 E CA 1.144 57.543 56.400 -0.002 0.000 0.849 793 E CB -0.166 29.533 29.700 -0.002 0.000 0.774 793 E HN 0.517 nan 8.360 nan 0.000 0.506 794 T N -2.133 112.420 114.554 -0.002 0.000 3.144 794 T HA 0.399 4.746 4.350 -0.006 0.000 0.249 794 T C 0.570 175.271 174.700 0.002 0.000 1.089 794 T CA 0.025 62.124 62.100 -0.000 0.000 0.989 794 T CB 0.436 69.303 68.868 -0.002 0.000 0.992 794 T HN 0.154 nan 8.240 nan 0.000 0.540 795 A N 2.380 125.200 122.820 0.001 0.000 2.488 795 A HA 0.602 4.918 4.320 -0.006 0.000 0.249 795 A C 0.476 178.067 177.584 0.011 0.000 1.083 795 A CA -0.724 51.315 52.037 0.005 0.000 0.768 795 A CB -0.367 18.635 19.000 0.003 0.000 1.017 795 A HN 0.814 nan 8.150 nan 0.000 0.496 796 I N -0.390 120.189 120.570 0.016 0.000 3.170 796 I HA 0.678 4.844 4.170 -0.006 0.000 0.312 796 I C 0.226 176.362 176.117 0.031 0.000 1.085 796 I CA -0.872 60.441 61.300 0.021 0.000 0.999 796 I CB 1.794 39.806 38.000 0.020 0.000 1.233 796 I HN 0.453 nan 8.210 nan 0.000 0.467 797 S N 1.412 117.132 115.700 0.034 0.000 2.549 797 S HA 0.083 4.550 4.470 -0.006 0.000 0.283 797 S C 0.247 174.882 174.600 0.059 0.000 1.320 797 S CA 0.539 58.766 58.200 0.045 0.000 1.058 797 S CB -0.335 62.888 63.200 0.038 0.000 0.882 797 S HN 0.879 nan 8.310 nan 0.000 0.498 798 D N 0.940 121.388 120.400 0.081 0.000 3.059 798 D HA -0.170 4.466 4.640 -0.006 0.000 0.220 798 D C 0.130 176.502 176.300 0.120 0.000 1.169 798 D CA 1.189 55.256 54.000 0.111 0.000 0.902 798 D CB -1.085 39.770 40.800 0.091 0.000 1.116 798 D HN 0.815 nan 8.370 nan 0.000 0.417 799 Q N 0.358 120.212 119.800 0.089 0.000 2.373 799 Q HA 0.175 4.512 4.340 -0.006 0.000 0.255 799 Q C 0.012 176.058 176.000 0.078 0.000 0.980 799 Q CA -0.007 55.837 55.803 0.069 0.000 0.882 799 Q CB 0.795 29.553 28.738 0.034 0.000 1.249 799 Q HN 0.241 nan 8.270 nan 0.000 0.438 800 Q N 3.973 123.796 119.800 0.039 0.000 2.307 800 Q HA 0.492 4.829 4.340 -0.006 0.000 0.262 800 Q C -1.676 174.235 176.000 -0.148 0.000 0.961 800 Q CA -0.457 55.300 55.803 -0.077 0.000 0.882 800 Q CB 0.845 29.533 28.738 -0.083 0.000 1.264 800 Q HN 0.667 nan 8.270 nan 0.000 0.446 801 L N 3.811 124.906 121.223 -0.213 0.000 2.422 801 L HA 0.412 4.748 4.340 -0.006 0.000 0.264 801 L C -0.830 175.913 176.870 -0.211 0.000 0.984 801 L CA -1.168 53.572 54.840 -0.167 0.000 0.819 801 L CB 2.007 44.005 42.059 -0.101 0.000 1.330 801 L HN 0.611 nan 8.230 nan 0.000 0.410 802 L N 4.015 125.140 121.223 -0.163 0.000 2.418 802 L HA 0.295 4.632 4.340 -0.006 0.000 0.274 802 L C -0.912 175.895 176.870 -0.104 0.000 1.135 802 L CA 0.630 55.385 54.840 -0.142 0.000 0.870 802 L CB 0.156 42.152 42.059 -0.106 0.000 1.154 802 L HN 0.421 nan 8.230 nan 0.000 0.462 803 L N 8.109 129.273 121.223 -0.099 0.000 2.337 803 L HA 0.427 4.763 4.340 -0.006 0.000 0.269 803 L C -2.159 174.684 176.870 -0.044 0.000 1.018 803 L CA -1.895 52.906 54.840 -0.064 0.000 0.876 803 L CB 1.138 43.160 42.059 -0.061 0.000 1.236 803 L HN 0.502 nan 8.230 nan 0.000 0.436 804 P HA -0.036 nan 4.420 nan 0.000 0.262 804 P C -0.616 176.681 177.300 -0.005 0.000 1.199 804 P CA -0.091 62.997 63.100 -0.019 0.000 0.763 804 P CB 0.232 31.921 31.700 -0.018 0.000 0.790 805 C N 4.333 123.640 119.300 0.011 0.000 2.281 805 C HA 0.296 4.753 4.460 -0.006 0.000 0.336 805 C C 0.779 175.786 174.990 0.029 0.000 1.217 805 C CA 0.075 59.111 59.018 0.031 0.000 1.730 805 C CB -0.667 27.115 27.740 0.070 0.000 2.338 805 C HN 0.480 nan 8.230 nan 0.000 0.521 806 T N 6.392 120.955 114.554 0.015 0.000 2.795 806 T HA 0.386 4.732 4.350 -0.006 0.000 0.282 806 T C -2.312 172.388 174.700 0.001 0.000 0.980 806 T CA -0.598 61.508 62.100 0.008 0.000 1.012 806 T CB 1.467 70.335 68.868 0.000 0.000 0.936 806 T HN 0.370 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 63.088 63.100 -0.020 0.000 0.800 807 P CB 0.000 31.695 31.700 -0.009 0.000 0.726