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 1es7_1_D DATA FIRST_RESID 732 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDXXXET TLASGcMKYE DATA SEQUENCE GSDFQcKDSP KAQLRRTIEc cRTNLcNQYL QPTLPPVVI 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 732 T HA 0.000 nan 4.350 nan 0.000 0.228 732 T C 0.000 174.738 174.700 0.064 0.000 1.109 732 T CA 0.000 62.121 62.100 0.036 0.000 1.349 732 T CB 0.000 68.883 68.868 0.025 0.000 0.612 733 L N 3.882 125.158 121.223 0.089 0.000 2.307 733 L HA 0.656 4.997 4.340 0.000 0.000 0.282 733 L C -2.103 174.845 176.870 0.129 0.000 1.051 733 L CA -1.914 52.976 54.840 0.083 0.000 0.804 733 L CB 0.770 42.871 42.059 0.069 0.000 1.197 733 L HN -0.011 nan 8.230 nan 0.000 0.431 734 P HA 0.006 nan 4.420 nan 0.000 0.265 734 P C -0.498 176.818 177.300 0.028 0.000 1.193 734 P CA 0.364 63.439 63.100 -0.042 0.000 0.765 734 P CB 0.280 31.947 31.700 -0.056 0.000 0.823 735 F N 0.921 120.858 119.950 -0.022 0.000 2.964 735 F HA 0.380 4.907 4.527 0.000 0.000 0.371 735 F C -0.491 175.298 175.800 -0.019 0.000 1.026 735 F CA -0.679 57.307 58.000 -0.023 0.000 1.106 735 F CB -0.204 38.774 39.000 -0.036 0.000 1.135 735 F HN 0.037 nan 8.300 nan 0.000 0.557 736 L N 2.975 123.769 121.223 -0.714 0.000 2.307 736 L HA 0.509 4.849 4.340 0.000 0.000 0.282 736 L C -0.234 176.518 176.870 -0.197 0.000 1.051 736 L CA -0.559 54.036 54.840 -0.408 0.000 0.804 736 L CB 1.342 43.027 42.059 -0.622 0.000 1.197 736 L HN 0.194 nan 8.230 nan 0.000 0.431 737 K N 4.524 124.876 120.400 -0.080 0.000 2.274 737 K HA 0.568 4.888 4.320 0.000 0.000 0.262 737 K C -1.587 174.990 176.600 -0.038 0.000 0.961 737 K CA -0.515 55.742 56.287 -0.050 0.000 0.833 737 K CB 0.874 33.366 32.500 -0.012 0.000 1.102 737 K HN 0.736 nan 8.250 nan 0.000 0.436 738 c N 2.759 121.329 118.600 -0.050 0.000 2.719 738 c HA 0.388 4.958 4.570 0.000 0.000 0.327 738 c C -0.897 173.173 174.090 -0.034 0.000 1.238 738 c CA -1.087 55.218 56.329 -0.040 0.000 1.727 738 c CB 0.737 43.201 42.510 -0.077 0.000 2.256 738 c HN 0.851 nan 8.230 nan 0.000 0.489 739 Y N 1.663 121.879 120.300 -0.140 0.000 2.308 739 Y HA 0.555 5.105 4.550 0.000 0.000 0.329 739 Y C 0.337 176.130 175.900 -0.177 0.000 1.111 739 Y CA -0.518 57.492 58.100 -0.150 0.000 1.179 739 Y CB 0.576 38.925 38.460 -0.184 0.000 1.201 739 Y HN 0.962 nan 8.280 nan 0.000 0.483 740 c N 3.081 121.208 118.600 -0.787 0.000 2.634 740 c HA 0.885 5.455 4.570 0.000 0.000 0.313 740 c C -0.508 173.198 174.090 -0.640 0.000 1.198 740 c CA -0.948 55.053 56.329 -0.547 0.000 1.605 740 c CB 0.948 43.268 42.510 -0.316 0.000 2.196 740 c HN 0.871 nan 8.230 nan 0.000 0.486 741 S N 0.868 116.372 115.700 -0.326 0.000 2.653 741 S HA 0.592 5.062 4.470 0.000 0.000 0.268 741 S C 0.521 175.041 174.600 -0.134 0.000 1.153 741 S CA 0.997 59.077 58.200 -0.201 0.000 1.036 741 S CB 0.454 63.621 63.200 -0.056 0.000 1.103 741 S HN 2.915 nan 8.310 nan 0.000 0.466 742 G N 4.084 112.787 108.800 -0.161 0.000 2.299 742 G HA2 -0.210 3.751 3.960 0.000 0.000 0.237 742 G HA3 -0.210 3.751 3.960 0.000 0.000 0.237 742 G C 0.380 175.048 174.900 -0.387 0.000 1.027 742 G CA 0.446 45.391 45.100 -0.258 0.000 0.619 742 G HN 0.763 nan 8.290 nan 0.000 0.513 743 H N -0.029 119.032 119.070 -0.016 0.000 2.581 743 H HA 0.359 4.915 4.556 0.000 0.000 0.275 743 H C 0.845 176.159 175.328 -0.024 0.000 1.126 743 H CA -0.004 56.063 56.048 0.031 0.000 1.097 743 H CB -0.145 29.719 29.762 0.170 0.000 1.626 743 H HN 0.427 nan 8.280 nan 0.000 0.565 744 c N 4.596 123.189 118.600 -0.011 0.000 2.662 744 c HA 0.153 4.723 4.570 0.000 0.000 0.420 744 c C -1.087 172.994 174.090 -0.014 0.000 1.314 744 c CA -0.803 55.496 56.329 -0.050 0.000 1.963 744 c CB 0.782 43.229 42.510 -0.105 0.000 2.686 744 c HN 0.394 nan 8.230 nan 0.000 0.609 745 P HA 0.163 nan 4.420 nan 0.000 0.276 745 P C 0.206 177.496 177.300 -0.016 0.000 1.252 745 P CA -0.067 63.031 63.100 -0.003 0.000 0.802 745 P CB 0.692 32.389 31.700 -0.004 0.000 1.035 746 D N 0.331 120.726 120.400 -0.010 0.000 2.218 746 D HA -0.146 4.494 4.640 0.000 0.000 0.204 746 D C 0.779 177.068 176.300 -0.017 0.000 0.976 746 D CA 1.419 55.410 54.000 -0.014 0.000 0.853 746 D CB -0.188 40.607 40.800 -0.008 0.000 0.939 746 D HN 0.555 nan 8.370 nan 0.000 0.481 747 D N -0.129 120.261 120.400 -0.017 0.000 2.460 747 D HA 0.209 4.850 4.640 0.000 0.000 0.229 747 D C 0.263 176.547 176.300 -0.025 0.000 1.170 747 D CA -0.382 53.607 54.000 -0.018 0.000 0.827 747 D CB -0.349 40.444 40.800 -0.012 0.000 0.973 747 D HN -0.048 nan 8.370 nan 0.000 0.496 748 A N 0.497 123.295 122.820 -0.036 0.000 2.366 748 A HA 0.475 4.795 4.320 0.000 0.000 0.249 748 A C -0.054 177.503 177.584 -0.044 0.000 1.084 748 A CA -0.264 51.743 52.037 -0.050 0.000 0.794 748 A CB 0.351 19.306 19.000 -0.076 0.000 1.034 748 A HN 0.306 nan 8.150 nan 0.000 0.491 749 I N 2.043 122.586 120.570 -0.046 0.000 2.439 749 I HA 0.235 4.405 4.170 0.000 0.000 0.285 749 I C -0.366 175.731 176.117 -0.034 0.000 1.021 749 I CA -0.291 60.990 61.300 -0.032 0.000 1.091 749 I CB 0.920 38.908 38.000 -0.020 0.000 1.242 749 I HN 0.797 nan 8.210 nan 0.000 0.439 750 N N 5.752 124.436 118.700 -0.027 0.000 2.725 750 N HA -0.237 4.503 4.740 0.000 0.000 0.251 750 N C -0.104 175.384 175.510 -0.036 0.000 1.031 750 N CA 0.623 53.666 53.050 -0.012 0.000 0.720 750 N CB -1.103 37.391 38.487 0.012 0.000 0.930 750 N HN 0.746 nan 8.380 nan 0.000 0.543 751 N N -1.939 116.696 118.700 -0.108 0.000 2.738 751 N HA -0.187 4.553 4.740 0.000 0.000 0.249 751 N C -0.395 174.916 175.510 -0.331 0.000 1.047 751 N CA 1.696 54.584 53.050 -0.270 0.000 0.707 751 N CB -1.418 36.864 38.487 -0.342 0.000 0.937 751 N HN 0.814 nan 8.380 nan 0.000 0.545 752 T N -2.858 111.585 114.554 -0.185 0.000 2.900 752 T HA 0.762 5.112 4.350 0.000 0.000 0.303 752 T C 0.140 174.773 174.700 -0.112 0.000 1.142 752 T CA -0.629 61.389 62.100 -0.138 0.000 1.007 752 T CB 2.598 71.437 68.868 -0.048 0.000 1.156 752 T HN 0.409 nan 8.240 nan 0.000 0.490 753 c N 1.429 119.968 118.600 -0.101 0.000 2.994 753 c HA 0.933 5.504 4.570 0.000 0.000 0.304 753 c C -0.226 173.822 174.090 -0.070 0.000 1.273 753 c CA -1.358 54.925 56.329 -0.078 0.000 1.537 753 c CB 0.298 42.761 42.510 -0.078 0.000 2.001 753 c HN 1.274 nan 8.230 nan 0.000 0.471 754 I N -0.135 120.397 120.570 -0.063 0.000 2.648 754 I HA 0.887 5.057 4.170 0.000 0.000 0.304 754 I C -0.258 175.801 176.117 -0.097 0.000 1.009 754 I CA -0.131 61.120 61.300 -0.082 0.000 1.114 754 I CB 2.034 39.998 38.000 -0.061 0.000 1.293 754 I HN 0.914 nan 8.210 nan 0.000 0.449 755 T N 1.672 116.125 114.554 -0.169 0.000 2.739 755 T HA 0.302 4.652 4.350 0.000 0.000 0.303 755 T C -0.498 173.986 174.700 -0.361 0.000 1.389 755 T CA -0.502 61.492 62.100 -0.176 0.000 1.001 755 T CB 1.552 70.356 68.868 -0.108 0.000 1.436 755 T HN 0.926 nan 8.240 nan 0.000 0.500 756 N N 0.012 118.559 118.700 -0.256 0.000 2.200 756 N HA 0.295 5.035 4.740 0.000 0.000 0.224 756 N C 0.792 176.206 175.510 -0.161 0.000 1.179 756 N CA 0.372 53.236 53.050 -0.310 0.000 0.877 756 N CB 0.634 39.106 38.487 -0.025 0.000 1.072 756 N HN 0.604 nan 8.380 nan 0.000 0.519 757 G N -0.411 108.316 108.800 -0.121 0.000 2.727 757 G HA2 0.293 4.253 3.960 0.000 0.000 0.212 757 G HA3 0.293 4.253 3.960 0.000 0.000 0.212 757 G C -0.310 174.423 174.900 -0.277 0.000 2.076 757 G CA -0.168 44.936 45.100 0.007 0.000 0.744 757 G HN 0.314 nan 8.290 nan 0.000 0.775 758 H N -1.857 117.260 119.070 0.080 0.000 2.949 758 H HA 0.475 5.031 4.556 0.000 0.000 0.356 758 H C -1.133 174.245 175.328 0.083 0.000 1.212 758 H CA -0.688 55.411 56.048 0.084 0.000 1.136 758 H CB 1.737 31.565 29.762 0.109 0.000 1.869 758 H HN 0.374 nan 8.280 nan 0.000 0.556 759 c N 2.078 120.805 118.600 0.212 0.000 2.376 759 c HA 0.569 5.139 4.570 0.000 0.000 0.335 759 c C -0.238 173.959 174.090 0.179 0.000 1.229 759 c CA -0.662 55.727 56.329 0.099 0.000 1.867 759 c CB -0.725 41.805 42.510 0.034 0.000 2.319 759 c HN 0.637 nan 8.230 nan 0.000 0.515 760 F N 0.590 120.568 119.950 0.047 0.000 2.613 760 F HA 0.900 5.427 4.527 0.000 0.000 0.314 760 F C -0.439 175.387 175.800 0.044 0.000 1.075 760 F CA -0.923 57.095 58.000 0.030 0.000 0.945 760 F CB 1.125 40.121 39.000 -0.007 0.000 1.310 760 F HN 0.686 nan 8.300 nan 0.000 0.467 761 A N 3.287 126.266 122.820 0.264 0.000 2.414 761 A HA 0.854 5.174 4.320 0.000 0.000 0.306 761 A C -1.730 176.025 177.584 0.285 0.000 1.054 761 A CA -0.841 51.305 52.037 0.181 0.000 0.724 761 A CB 1.572 20.627 19.000 0.091 0.000 1.267 761 A HN 1.165 nan 8.150 nan 0.000 0.418 762 I N 2.509 123.239 120.570 0.266 0.000 2.752 762 I HA 0.607 4.777 4.170 0.000 0.000 0.295 762 I C -1.637 174.567 176.117 0.145 0.000 1.219 762 I CA -1.218 60.203 61.300 0.202 0.000 1.030 762 I CB 1.837 39.968 38.000 0.219 0.000 1.259 762 I HN 0.741 nan 8.210 nan 0.000 0.423 763 I N 3.399 124.028 120.570 0.098 0.000 2.474 763 I HA 0.649 4.819 4.170 0.000 0.000 0.294 763 I C -0.793 175.360 176.117 0.060 0.000 1.005 763 I CA -0.406 60.939 61.300 0.074 0.000 1.113 763 I CB 1.939 39.972 38.000 0.056 0.000 1.289 763 I HN 0.546 nan 8.210 nan 0.000 0.436 764 E N 3.324 123.557 120.200 0.054 0.000 2.404 764 E HA 0.584 4.934 4.350 0.000 0.000 0.264 764 E C -1.335 175.284 176.600 0.031 0.000 0.946 764 E CA -0.960 55.466 56.400 0.042 0.000 0.806 764 E CB 2.731 32.460 29.700 0.048 0.000 1.334 764 E HN 0.691 nan 8.360 nan 0.000 0.429 765 E N 0.787 121.002 120.200 0.024 0.000 2.356 765 E HA 0.320 4.670 4.350 0.000 0.000 0.275 765 E C -1.557 175.051 176.600 0.015 0.000 0.904 765 E CA -0.380 56.031 56.400 0.019 0.000 0.757 765 E CB 1.687 31.396 29.700 0.016 0.000 1.232 765 E HN 0.528 nan 8.360 nan 0.000 0.442 771 T N 0.826 115.390 114.554 0.016 0.000 2.907 771 T HA 0.650 5.000 4.350 0.000 0.000 0.284 771 T C 0.197 174.911 174.700 0.024 0.000 1.004 771 T CA 0.202 62.315 62.100 0.021 0.000 1.063 771 T CB 1.675 70.556 68.868 0.022 0.000 0.992 771 T HN 0.284 nan 8.240 nan 0.000 0.483 772 T N 0.119 114.692 114.554 0.031 0.000 2.864 772 T HA 0.672 5.022 4.350 0.000 0.000 0.299 772 T C -1.133 173.596 174.700 0.049 0.000 1.166 772 T CA -1.071 61.049 62.100 0.034 0.000 1.007 772 T CB 1.646 70.531 68.868 0.027 0.000 1.219 772 T HN 0.777 nan 8.240 nan 0.000 0.506 773 L N 1.056 122.310 121.223 0.051 0.000 2.385 773 L HA 0.832 5.172 4.340 0.000 0.000 0.273 773 L C -0.694 176.223 176.870 0.078 0.000 0.990 773 L CA -0.797 54.085 54.840 0.070 0.000 0.821 773 L CB 1.530 43.626 42.059 0.060 0.000 1.279 773 L HN 1.201 nan 8.230 nan 0.000 0.412 774 A N 2.627 125.522 122.820 0.125 0.000 2.527 774 A HA 0.943 5.264 4.320 0.000 0.000 0.293 774 A C -1.079 176.602 177.584 0.161 0.000 1.117 774 A CA -0.253 51.869 52.037 0.143 0.000 0.723 774 A CB 2.171 21.287 19.000 0.194 0.000 1.313 774 A HN 0.684 nan 8.150 nan 0.000 0.411 775 S N -1.081 114.639 115.700 0.033 0.000 2.596 775 S HA 0.968 5.439 4.470 0.000 0.000 0.270 775 S C -0.199 174.015 174.600 -0.643 0.000 1.155 775 S CA -0.114 57.869 58.200 -0.362 0.000 0.827 775 S CB 1.275 64.380 63.200 -0.159 0.000 1.130 775 S HN 2.592 nan 8.310 nan 0.000 0.467 776 G N -0.825 107.205 108.800 -1.284 0.000 2.325 776 G HA2 0.466 4.426 3.960 0.000 0.000 0.295 776 G HA3 0.466 4.426 3.960 0.000 0.000 0.295 776 G C -1.626 172.946 174.900 -0.547 0.000 1.274 776 G CA -0.274 44.384 45.100 -0.737 0.000 0.857 776 G HN 1.061 nan 8.290 nan 0.000 0.499 777 c N 0.518 119.077 118.600 -0.067 0.000 2.358 777 c HA 0.835 5.405 4.570 0.000 0.000 0.342 777 c C 0.392 174.640 174.090 0.265 0.000 1.234 777 c CA -0.253 56.122 56.329 0.076 0.000 1.969 777 c CB 0.515 43.029 42.510 0.006 0.000 2.346 777 c HN 0.716 nan 8.230 nan 0.000 0.525 778 M N 3.548 123.306 119.600 0.264 0.000 2.190 778 M HA 0.336 4.816 4.480 0.000 0.000 0.312 778 M C -0.227 176.159 176.300 0.142 0.000 0.990 778 M CA -0.361 55.060 55.300 0.201 0.000 0.927 778 M CB 0.864 33.584 32.600 0.201 0.000 1.571 778 M HN 0.753 nan 8.290 nan 0.000 0.427 779 K N 2.326 122.781 120.400 0.092 0.000 2.440 779 K HA -0.096 4.224 4.320 0.000 0.000 0.270 779 K C 0.269 176.950 176.600 0.135 0.000 0.980 779 K CA 0.294 56.637 56.287 0.093 0.000 0.953 779 K CB 0.608 33.148 32.500 0.065 0.000 0.925 779 K HN 0.691 nan 8.250 nan 0.000 0.497 780 Y N 2.338 122.665 120.300 0.046 0.000 2.145 780 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 780 Y C 0.562 176.499 175.900 0.061 0.000 1.145 780 Y CA 1.493 59.634 58.100 0.069 0.000 1.148 780 Y CB 0.031 38.513 38.460 0.037 0.000 0.981 780 Y HN 0.662 nan 8.280 nan 0.000 0.507 781 E N -0.137 120.081 120.200 0.029 0.000 2.366 781 E HA 0.215 4.565 4.350 0.000 0.000 0.266 781 E C 0.887 177.437 176.600 -0.083 0.000 1.015 781 E CA 0.812 57.180 56.400 -0.053 0.000 0.906 781 E CB -0.118 29.613 29.700 0.051 0.000 0.979 781 E HN 0.682 nan 8.360 nan 0.000 0.443 782 G N 3.039 111.748 108.800 -0.153 0.000 2.176 782 G HA2 -0.378 3.583 3.960 0.000 0.000 0.253 782 G HA3 -0.378 3.583 3.960 0.000 0.000 0.253 782 G C 0.970 175.791 174.900 -0.131 0.000 0.979 782 G CA 0.789 45.857 45.100 -0.053 0.000 0.641 782 G HN 0.703 nan 8.290 nan 0.000 0.530 783 S N 1.082 116.639 115.700 -0.237 0.000 2.402 783 S HA -0.084 4.386 4.470 0.000 0.000 0.229 783 S C 1.895 176.314 174.600 -0.302 0.000 1.021 783 S CA 1.893 59.956 58.200 -0.228 0.000 0.974 783 S CB -0.357 62.755 63.200 -0.146 0.000 0.800 783 S HN 0.667 nan 8.310 nan 0.000 0.484 784 D N 1.266 121.426 120.400 -0.400 0.000 2.178 784 D HA -0.104 4.537 4.640 0.000 0.000 0.201 784 D C 1.502 177.639 176.300 -0.270 0.000 0.980 784 D CA 0.965 54.743 54.000 -0.371 0.000 0.842 784 D CB -1.002 39.535 40.800 -0.438 0.000 0.948 784 D HN 0.576 nan 8.370 nan 0.000 0.472 785 F N 0.823 120.696 119.950 -0.129 0.000 2.113 785 F HA -0.066 4.461 4.527 0.000 0.000 0.297 785 F C 2.735 178.461 175.800 -0.124 0.000 1.103 785 F CA 0.830 58.765 58.000 -0.108 0.000 1.248 785 F CB -0.207 38.736 39.000 -0.094 0.000 0.999 785 F HN -0.111 nan 8.300 nan 0.000 0.475 786 Q N -0.754 119.064 119.800 0.030 0.000 2.172 786 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 786 Q C 2.266 178.187 176.000 -0.132 0.000 0.964 786 Q CA 1.445 57.199 55.803 -0.082 0.000 0.855 786 Q CB -0.450 28.195 28.738 -0.154 0.000 0.918 786 Q HN 0.459 nan 8.270 nan 0.000 0.444 787 c N 0.779 119.284 118.600 -0.159 0.000 2.468 787 c HA 0.028 4.598 4.570 0.000 0.000 0.277 787 c C 2.356 176.388 174.090 -0.097 0.000 1.400 787 c CA 0.137 56.369 56.329 -0.160 0.000 1.770 787 c CB -0.389 41.969 42.510 -0.254 0.000 1.905 787 c HN 0.356 nan 8.230 nan 0.000 0.519 788 K N 0.272 120.631 120.400 -0.069 0.000 2.098 788 K HA 0.027 4.347 4.320 0.000 0.000 0.203 788 K C 0.523 177.111 176.600 -0.020 0.000 1.051 788 K CA 0.889 57.157 56.287 -0.032 0.000 0.957 788 K CB -0.198 32.300 32.500 -0.004 0.000 0.738 788 K HN 0.481 nan 8.250 nan 0.000 0.447 789 D N -0.331 120.057 120.400 -0.020 0.000 5.377 789 D HA -0.189 4.451 4.640 0.000 0.000 0.315 789 D C -0.869 175.424 176.300 -0.011 0.000 2.498 789 D CA 0.873 54.859 54.000 -0.025 0.000 1.245 789 D CB -0.458 40.321 40.800 -0.034 0.000 1.150 789 D HN 0.103 nan 8.370 nan 0.000 1.307 790 S N -0.249 115.440 115.700 -0.018 0.000 2.473 790 S HA 0.701 5.171 4.470 0.000 0.000 0.307 790 S C -1.916 172.676 174.600 -0.012 0.000 1.094 790 S CA -0.801 57.390 58.200 -0.015 0.000 1.070 790 S CB 1.797 64.983 63.200 -0.024 0.000 1.019 790 S HN 0.303 nan 8.310 nan 0.000 0.480 791 P HA 0.068 nan 4.420 nan 0.000 0.230 791 P C -0.074 177.222 177.300 -0.007 0.000 1.158 791 P CA 0.867 63.964 63.100 -0.006 0.000 0.769 791 P CB 0.099 31.797 31.700 -0.003 0.000 0.807 792 K N -0.606 119.788 120.400 -0.010 0.000 2.681 792 K HA 0.434 4.754 4.320 0.000 0.000 0.211 792 K C 0.230 176.821 176.600 -0.013 0.000 1.075 792 K CA -0.419 55.861 56.287 -0.011 0.000 1.141 792 K CB 0.663 33.156 32.500 -0.012 0.000 0.896 792 K HN 0.016 nan 8.250 nan 0.000 0.470 793 A N 0.947 123.759 122.820 -0.013 0.000 2.371 793 A HA 0.068 4.388 4.320 0.000 0.000 0.257 793 A C 1.190 178.768 177.584 -0.010 0.000 1.089 793 A CA -0.303 51.725 52.037 -0.014 0.000 0.794 793 A CB 0.558 19.549 19.000 -0.015 0.000 1.029 793 A HN 0.188 nan 8.150 nan 0.000 0.488 794 Q N -0.275 119.519 119.800 -0.010 0.000 2.124 794 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 794 Q C -0.171 175.828 176.000 -0.003 0.000 0.977 794 Q CA 1.230 57.029 55.803 -0.007 0.000 0.850 794 Q CB -0.361 28.373 28.738 -0.007 0.000 0.901 794 Q HN 0.569 nan 8.270 nan 0.000 0.429 795 L N 1.360 122.582 121.223 -0.002 0.000 2.322 795 L HA 0.253 4.593 4.340 0.000 0.000 0.279 795 L C 0.187 177.059 176.870 0.003 0.000 1.036 795 L CA -0.309 54.532 54.840 0.002 0.000 0.807 795 L CB 1.368 43.430 42.059 0.005 0.000 1.226 795 L HN 0.094 nan 8.230 nan 0.000 0.433 796 R N 3.730 124.234 120.500 0.006 0.000 2.389 796 R HA 0.655 4.996 4.340 0.000 0.000 0.295 796 R C -0.489 175.818 176.300 0.013 0.000 1.075 796 R CA -0.563 55.542 56.100 0.008 0.000 1.005 796 R CB 0.400 30.705 30.300 0.009 0.000 0.987 796 R HN 0.771 nan 8.270 nan 0.000 0.452 797 R N 0.358 120.866 120.500 0.013 0.000 2.690 797 R HA 0.389 4.729 4.340 0.000 0.000 0.269 797 R C -1.736 174.574 176.300 0.018 0.000 1.037 797 R CA -0.964 55.148 56.100 0.019 0.000 0.877 797 R CB 1.743 32.054 30.300 0.018 0.000 1.255 797 R HN 0.577 nan 8.270 nan 0.000 0.467 798 T N 2.241 116.811 114.554 0.028 0.000 2.921 798 T HA 0.524 4.874 4.350 0.000 0.000 0.297 798 T C -0.913 173.811 174.700 0.040 0.000 1.013 798 T CA -0.667 61.449 62.100 0.027 0.000 0.990 798 T CB 1.382 70.268 68.868 0.030 0.000 1.023 798 T HN 0.550 nan 8.240 nan 0.000 0.447 799 I N 1.845 122.431 120.570 0.027 0.000 2.646 799 I HA 0.624 4.794 4.170 0.000 0.000 0.299 799 I C -1.019 175.125 176.117 0.044 0.000 1.036 799 I CA -0.653 60.672 61.300 0.042 0.000 1.074 799 I CB 1.832 39.819 38.000 -0.022 0.000 1.258 799 I HN 0.599 nan 8.210 nan 0.000 0.430 800 E N 5.364 125.616 120.200 0.086 0.000 2.314 800 E HA 0.480 4.830 4.350 0.000 0.000 0.272 800 E C -1.725 174.939 176.600 0.107 0.000 0.884 800 E CA -0.697 55.747 56.400 0.072 0.000 0.753 800 E CB 2.289 32.032 29.700 0.071 0.000 1.213 800 E HN 0.542 nan 8.360 nan 0.000 0.432 801 c N 1.596 120.237 118.600 0.069 0.000 2.614 801 c HA 0.806 5.376 4.570 0.000 0.000 0.320 801 c C -0.394 173.775 174.090 0.130 0.000 1.200 801 c CA -0.662 55.725 56.329 0.096 0.000 1.700 801 c CB 0.059 42.533 42.510 -0.060 0.000 2.275 801 c HN 0.929 nan 8.230 nan 0.000 0.492 802 c N 0.789 119.509 118.600 0.199 0.000 3.285 802 c HA 0.705 5.275 4.570 0.000 0.000 0.325 802 c C -0.576 173.635 174.090 0.203 0.000 1.304 802 c CA -0.906 55.534 56.329 0.185 0.000 1.319 802 c CB 1.305 43.885 42.510 0.117 0.000 1.640 802 c HN 0.978 nan 8.230 nan 0.000 0.477 803 R N 0.662 121.259 120.500 0.162 0.000 2.903 803 R HA 0.449 4.789 4.340 0.000 0.000 0.363 803 R C -0.541 175.830 176.300 0.118 0.000 1.161 803 R CA 0.034 56.205 56.100 0.118 0.000 1.109 803 R CB 1.088 31.454 30.300 0.110 0.000 1.399 803 R HN 0.837 nan 8.270 nan 0.000 0.587 804 T N 0.698 115.309 114.554 0.094 0.000 2.881 804 T HA 0.227 4.577 4.350 0.000 0.000 0.290 804 T C -0.249 174.489 174.700 0.063 0.000 1.000 804 T CA -0.795 61.356 62.100 0.085 0.000 0.978 804 T CB 1.514 70.426 68.868 0.073 0.000 0.997 804 T HN 0.197 nan 8.240 nan 0.000 0.443 805 N N 2.942 121.680 118.700 0.064 0.000 2.223 805 N HA -0.063 4.677 4.740 0.000 0.000 0.271 805 N C 0.414 175.945 175.510 0.035 0.000 1.315 805 N CA 0.301 53.377 53.050 0.043 0.000 0.835 805 N CB 0.051 38.568 38.487 0.049 0.000 1.066 805 N HN 0.610 nan 8.380 nan 0.000 0.486 806 L N 1.193 122.429 121.223 0.021 0.000 4.001 806 L HA -0.297 4.043 4.340 0.000 0.000 0.413 806 L C 1.875 178.743 176.870 -0.003 0.000 1.185 806 L CA 0.713 55.560 54.840 0.011 0.000 0.963 806 L CB -2.424 39.642 42.059 0.010 0.000 1.976 806 L HN 0.836 nan 8.230 nan 0.000 0.939 807 c N -3.741 114.871 118.600 0.020 0.000 2.437 807 c HA -0.022 4.549 4.570 0.000 0.000 0.283 807 c C 2.470 176.563 174.090 0.005 0.000 1.424 807 c CA 0.437 56.785 56.329 0.032 0.000 1.782 807 c CB -0.747 41.796 42.510 0.055 0.000 1.833 807 c HN 0.712 nan 8.230 nan 0.000 0.532 808 N N 1.131 119.821 118.700 -0.017 0.000 2.006 808 N HA -0.150 4.590 4.740 0.000 0.000 0.196 808 N C 1.792 177.217 175.510 -0.142 0.000 1.057 808 N CA 1.645 54.673 53.050 -0.037 0.000 0.853 808 N CB -0.557 37.932 38.487 0.004 0.000 1.051 808 N HN 0.582 nan 8.380 nan 0.000 0.423 809 Q N -0.219 119.400 119.800 -0.302 0.000 2.410 809 Q HA -0.252 4.088 4.340 0.000 0.000 0.227 809 Q C 0.100 175.506 176.000 -0.990 0.000 1.099 809 Q CA 1.889 57.172 55.803 -0.867 0.000 0.988 809 Q CB -0.893 27.262 28.738 -0.972 0.000 1.051 809 Q HN 0.588 nan 8.270 nan 0.000 0.518 810 Y N -0.544 119.689 120.300 -0.112 0.000 2.686 810 Y HA 0.603 5.153 4.550 0.000 0.000 0.331 810 Y C -0.057 175.824 175.900 -0.032 0.000 0.996 810 Y CA -0.384 57.670 58.100 -0.077 0.000 1.293 810 Y CB 0.882 39.301 38.460 -0.069 0.000 1.092 810 Y HN 0.038 nan 8.280 nan 0.000 0.524 811 L N 3.945 125.202 121.223 0.057 0.000 2.470 811 L HA 0.414 4.754 4.340 0.000 0.000 0.268 811 L C -1.102 175.801 176.870 0.055 0.000 0.964 811 L CA -0.680 54.195 54.840 0.058 0.000 0.839 811 L CB 2.508 44.594 42.059 0.044 0.000 1.276 811 L HN 0.582 nan 8.230 nan 0.000 0.403 812 Q N 2.954 122.788 119.800 0.057 0.000 2.907 812 Q HA 0.458 4.798 4.340 0.000 0.000 0.262 812 Q C -2.691 173.338 176.000 0.048 0.000 0.997 812 Q CA -1.828 54.006 55.803 0.051 0.000 0.797 812 Q CB 0.863 29.630 28.738 0.047 0.000 1.228 812 Q HN 0.278 nan 8.270 nan 0.000 0.466 813 P HA 0.011 nan 4.420 nan 0.000 0.269 813 P C -0.477 176.847 177.300 0.040 0.000 1.217 813 P CA 0.233 63.362 63.100 0.048 0.000 0.783 813 P CB 0.738 32.473 31.700 0.058 0.000 0.898 814 T N -0.601 113.973 114.554 0.033 0.000 2.792 814 T HA 0.509 4.859 4.350 0.000 0.000 0.280 814 T C 0.159 174.874 174.700 0.025 0.000 0.990 814 T CA -0.963 61.154 62.100 0.028 0.000 0.960 814 T CB 0.219 69.100 68.868 0.023 0.000 0.939 814 T HN 0.112 nan 8.240 nan 0.000 0.439 815 L N 3.265 124.502 121.223 0.024 0.000 2.503 815 L HA 0.240 4.580 4.340 0.000 0.000 0.287 815 L C -1.874 175.006 176.870 0.016 0.000 1.252 815 L CA -1.554 53.298 54.840 0.021 0.000 0.835 815 L CB -0.178 41.893 42.059 0.020 0.000 1.099 815 L HN 0.479 nan 8.230 nan 0.000 0.516 816 P HA 0.152 nan 4.420 nan 0.000 0.275 816 P C -2.412 174.894 177.300 0.010 0.000 1.228 816 P CA -1.144 61.962 63.100 0.011 0.000 0.786 816 P CB 0.014 31.719 31.700 0.008 0.000 0.927 817 P HA -0.040 nan 4.420 nan 0.000 0.265 817 P C -0.255 177.049 177.300 0.006 0.000 1.193 817 P CA 0.211 63.315 63.100 0.008 0.000 0.765 817 P CB 0.362 32.066 31.700 0.007 0.000 0.823 818 V N 4.175 124.093 119.914 0.006 0.000 2.694 818 V HA -0.084 4.036 4.120 0.000 0.000 0.306 818 V C 1.095 177.192 176.094 0.004 0.000 1.054 818 V CA 0.139 62.442 62.300 0.005 0.000 1.161 818 V CB 0.673 32.499 31.823 0.005 0.000 0.916 818 V HN 0.293 nan 8.190 nan 0.000 0.490 819 V N 7.047 126.963 119.914 0.003 0.000 2.614 819 V HA 0.343 4.464 4.120 0.000 0.000 0.291 819 V C 0.277 176.373 176.094 0.002 0.000 1.049 819 V CA 0.476 62.777 62.300 0.003 0.000 1.038 819 V CB 0.868 32.693 31.823 0.002 0.000 0.980 819 V HN 0.628 nan 8.190 nan 0.000 0.481 820 I N 0.000 120.571 120.570 0.002 0.000 2.984 820 I HA 0.000 4.170 4.170 0.000 0.000 0.288 820 I CA 0.000 61.301 61.300 0.002 0.000 1.566 820 I CB 0.000 38.001 38.000 0.002 0.000 1.214 820 I HN 0.000 nan 8.210 nan 0.000 0.494