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 2q5x_1_A DATA FIRST_RESID 716 DATA SEQUENCE GIILTKVGYY TIPSMDDLAK ITNEKGECIV SDFTIGRKGY GSIYFEGDVN DATA SEQUENCE LTNLNLDDIV HIRRKEVVVY LXXXXKPPVG EGLNRKAEVT LDGVWPTDKT DATA SEQUENCE SRCLIKSPDR LADINYEGRL EAVSRKQGAQ FKEYRPETGS WVFKVSHFAK DATA SEQUENCE YGLQD 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 716 G HA2 0.000 nan 3.960 nan 0.000 0.244 716 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 716 G C 0.000 174.872 174.900 -0.047 0.000 0.946 716 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 717 I N 2.744 123.283 120.570 -0.051 0.000 2.312 717 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 717 I C -0.282 175.803 176.117 -0.053 0.000 1.031 717 I CA -0.377 60.885 61.300 -0.063 0.000 1.293 717 I CB 1.188 39.146 38.000 -0.070 0.000 1.403 717 I HN -0.059 nan 8.210 nan 0.000 0.484 718 I N 7.738 128.270 120.570 -0.064 0.000 2.339 718 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 718 I C -0.731 175.334 176.117 -0.086 0.000 0.994 718 I CA -0.583 60.678 61.300 -0.065 0.000 1.191 718 I CB 1.593 39.553 38.000 -0.068 0.000 1.343 718 I HN 0.373 nan 8.210 nan 0.000 0.458 719 L N 6.631 127.811 121.223 -0.072 0.000 2.611 719 L HA 0.335 4.675 4.340 -0.000 0.000 0.263 719 L C 0.423 177.254 176.870 -0.064 0.000 0.969 719 L CA 0.177 54.960 54.840 -0.094 0.000 0.894 719 L CB 1.594 43.627 42.059 -0.044 0.000 1.229 719 L HN 0.712 nan 8.230 nan 0.000 0.416 720 T N -0.854 113.643 114.554 -0.095 0.000 2.969 720 T HA 0.273 4.623 4.350 -0.000 0.000 0.258 720 T C 0.586 175.260 174.700 -0.045 0.000 0.962 720 T CA -0.238 61.832 62.100 -0.051 0.000 0.903 720 T CB -0.001 68.839 68.868 -0.047 0.000 1.177 720 T HN 0.386 nan 8.240 nan 0.000 0.511 721 K N 2.382 122.711 120.400 -0.118 0.000 2.472 721 K HA 0.275 4.595 4.320 -0.000 0.000 0.280 721 K C -0.272 176.387 176.600 0.099 0.000 1.028 721 K CA -0.233 56.011 56.287 -0.071 0.000 1.045 721 K CB 0.701 33.026 32.500 -0.291 0.000 0.902 721 K HN 0.098 nan 8.250 nan 0.000 0.478 722 V N 2.868 122.841 119.914 0.099 0.000 2.540 722 V HA 0.028 4.148 4.120 -0.000 0.000 0.297 722 V C 1.500 177.693 176.094 0.165 0.000 1.024 722 V CA 1.669 64.039 62.300 0.117 0.000 1.105 722 V CB 0.366 32.237 31.823 0.079 0.000 0.938 722 V HN 1.178 nan 8.190 nan 0.000 0.482 723 G N 3.972 112.867 108.800 0.159 0.000 2.232 723 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 723 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 723 G C -0.079 174.908 174.900 0.145 0.000 0.996 723 G CA -0.210 44.970 45.100 0.132 0.000 0.626 723 G HN 0.576 nan 8.290 nan 0.000 0.509 724 Y N 0.738 121.073 120.300 0.058 0.000 2.301 724 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 724 Y C 0.634 176.595 175.900 0.103 0.000 1.242 724 Y CA 0.326 58.430 58.100 0.007 0.000 1.323 724 Y CB 0.785 39.193 38.460 -0.087 0.000 1.266 724 Y HN 0.530 nan 8.280 nan 0.000 0.527 725 Y N -1.639 118.732 120.300 0.118 0.000 2.689 725 Y HA 0.768 5.318 4.550 -0.000 0.000 0.333 725 Y C -1.048 174.880 175.900 0.047 0.000 1.208 725 Y CA -1.372 56.769 58.100 0.068 0.000 1.055 725 Y CB 1.053 39.527 38.460 0.024 0.000 1.304 725 Y HN 0.547 nan 8.280 nan 0.000 0.455 726 T N -0.433 114.215 114.554 0.156 0.000 2.887 726 T HA 0.832 5.182 4.350 -0.000 0.000 0.292 726 T C -1.263 173.553 174.700 0.194 0.000 1.087 726 T CA -0.844 61.287 62.100 0.052 0.000 1.009 726 T CB 2.085 71.096 68.868 0.238 0.000 1.203 726 T HN 0.773 nan 8.240 nan 0.000 0.518 727 I N 1.521 122.155 120.570 0.106 0.000 2.500 727 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 727 I C -2.769 173.487 176.117 0.232 0.000 1.063 727 I CA -2.552 58.843 61.300 0.159 0.000 1.062 727 I CB 2.560 40.639 38.000 0.132 0.000 1.223 727 I HN 0.413 nan 8.210 nan 0.000 0.435 728 P HA 0.030 nan 4.420 nan 0.000 0.268 728 P C -0.153 177.251 177.300 0.173 0.000 1.208 728 P CA -0.160 63.040 63.100 0.167 0.000 0.777 728 P CB 0.483 32.263 31.700 0.133 0.000 0.875 729 S N 2.523 118.302 115.700 0.133 0.000 2.566 729 S HA 0.014 4.484 4.470 -0.000 0.000 0.280 729 S C 1.423 176.093 174.600 0.116 0.000 1.343 729 S CA -0.330 57.949 58.200 0.131 0.000 1.036 729 S CB 0.026 63.282 63.200 0.093 0.000 0.866 729 S HN 0.246 nan 8.310 nan 0.000 0.526 730 M N 1.309 120.979 119.600 0.117 0.000 2.202 730 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 730 M C 1.294 177.628 176.300 0.057 0.000 1.063 730 M CA 1.387 56.739 55.300 0.086 0.000 1.097 730 M CB -1.482 31.165 32.600 0.079 0.000 1.382 730 M HN 0.717 nan 8.290 nan 0.000 0.413 731 D N 0.405 120.838 120.400 0.056 0.000 2.264 731 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 731 D C 1.049 177.370 176.300 0.034 0.000 0.966 731 D CA 0.994 55.018 54.000 0.039 0.000 0.864 731 D CB -0.072 40.749 40.800 0.037 0.000 0.933 731 D HN 0.402 nan 8.370 nan 0.000 0.499 732 D N -0.134 120.292 120.400 0.043 0.000 2.360 732 D HA 0.070 4.710 4.640 -0.000 0.000 0.210 732 D C 2.314 178.632 176.300 0.030 0.000 1.047 732 D CA -0.087 53.935 54.000 0.037 0.000 0.854 732 D CB 0.439 41.266 40.800 0.045 0.000 0.936 732 D HN 0.229 nan 8.370 nan 0.000 0.514 733 L N 0.903 122.144 121.223 0.030 0.000 2.083 733 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 733 L C 2.573 179.443 176.870 -0.000 0.000 1.083 733 L CA 1.113 55.960 54.840 0.013 0.000 0.752 733 L CB -0.513 41.549 42.059 0.005 0.000 0.899 733 L HN -0.013 nan 8.230 nan 0.000 0.433 734 A N 0.435 123.257 122.820 0.002 0.000 1.883 734 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 734 A C 2.437 180.020 177.584 -0.002 0.000 1.186 734 A CA 2.210 54.245 52.037 -0.003 0.000 0.624 734 A CB -0.521 18.479 19.000 0.000 0.000 0.822 734 A HN 0.357 nan 8.150 nan 0.000 0.444 735 K N -0.357 120.046 120.400 0.004 0.000 2.057 735 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 735 K C 1.835 178.437 176.600 0.003 0.000 1.049 735 K CA 1.681 57.971 56.287 0.005 0.000 0.931 735 K CB -0.320 32.186 32.500 0.010 0.000 0.714 735 K HN 0.517 nan 8.250 nan 0.000 0.440 736 I N 1.260 121.833 120.570 0.004 0.000 2.394 736 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 736 I C 0.659 176.770 176.117 -0.009 0.000 1.136 736 I CA 0.543 61.844 61.300 0.001 0.000 1.425 736 I CB -0.451 37.552 38.000 0.005 0.000 1.079 736 I HN 0.115 nan 8.210 nan 0.000 0.425 737 T N 2.751 117.296 114.554 -0.015 0.000 2.946 737 T HA -0.009 4.341 4.350 -0.000 0.000 0.312 737 T C 0.232 174.922 174.700 -0.017 0.000 1.066 737 T CA -0.135 61.952 62.100 -0.022 0.000 1.138 737 T CB 0.023 68.877 68.868 -0.024 0.000 1.014 737 T HN 0.394 nan 8.240 nan 0.000 0.544 738 N N 1.873 120.562 118.700 -0.019 0.000 2.476 738 N HA 0.148 4.888 4.740 -0.000 0.000 0.287 738 N C 1.207 176.709 175.510 -0.014 0.000 1.262 738 N CA -0.930 52.111 53.050 -0.014 0.000 0.980 738 N CB 0.378 38.856 38.487 -0.015 0.000 1.163 738 N HN 0.601 nan 8.380 nan 0.000 0.592 739 E N -0.138 120.056 120.200 -0.011 0.000 2.333 739 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 739 E C 0.258 176.851 176.600 -0.012 0.000 1.007 739 E CA 1.279 57.673 56.400 -0.010 0.000 0.845 739 E CB -0.315 29.380 29.700 -0.008 0.000 0.766 739 E HN 0.681 nan 8.360 nan 0.000 0.507 740 K N -0.104 120.287 120.400 -0.014 0.000 2.404 740 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 740 K C 0.917 177.505 176.600 -0.019 0.000 1.023 740 K CA 0.426 56.703 56.287 -0.016 0.000 1.094 740 K CB 0.412 32.902 32.500 -0.017 0.000 0.841 740 K HN 0.315 nan 8.250 nan 0.000 0.523 741 G N 2.108 110.895 108.800 -0.021 0.000 2.159 741 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 741 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 741 G C -0.493 174.388 174.900 -0.032 0.000 0.977 741 G CA -0.009 45.077 45.100 -0.024 0.000 0.652 741 G HN 0.408 nan 8.290 nan 0.000 0.531 742 E N -0.470 119.710 120.200 -0.033 0.000 2.227 742 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 742 E C -0.093 176.478 176.600 -0.049 0.000 1.015 742 E CA -0.490 55.885 56.400 -0.043 0.000 0.823 742 E CB 1.879 31.555 29.700 -0.040 0.000 1.081 742 E HN 0.260 nan 8.360 nan 0.000 0.396 743 C N 6.176 125.436 119.300 -0.067 0.000 2.242 743 C HA 0.444 4.904 4.460 -0.000 0.000 0.317 743 C C -0.502 174.428 174.990 -0.100 0.000 1.087 743 C CA -0.460 58.512 59.018 -0.075 0.000 1.535 743 C CB -1.643 26.045 27.740 -0.087 0.000 1.893 743 C HN 0.630 nan 8.230 nan 0.000 0.426 744 I N 6.610 127.135 120.570 -0.074 0.000 2.378 744 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 744 I C 0.087 176.172 176.117 -0.053 0.000 0.992 744 I CA -0.385 60.868 61.300 -0.078 0.000 1.154 744 I CB 1.608 39.576 38.000 -0.053 0.000 1.315 744 I HN 0.465 nan 8.210 nan 0.000 0.448 745 V N 2.447 122.324 119.914 -0.061 0.000 2.715 745 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 745 V C 0.198 176.310 176.094 0.031 0.000 1.054 745 V CA -0.653 61.647 62.300 0.000 0.000 0.928 745 V CB 1.695 33.538 31.823 0.033 0.000 1.007 745 V HN 0.791 nan 8.190 nan 0.000 0.437 746 S N 2.511 118.245 115.700 0.058 0.000 2.399 746 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 746 S C -0.604 174.066 174.600 0.116 0.000 1.093 746 S CA -0.298 57.943 58.200 0.069 0.000 1.077 746 S CB -0.422 62.814 63.200 0.059 0.000 0.980 746 S HN 1.149 nan 8.310 nan 0.000 0.494 747 D N 0.859 121.332 120.400 0.122 0.000 8.877 747 D HA -0.152 4.488 4.640 -0.000 0.000 0.270 747 D C -1.116 175.349 176.300 0.274 0.000 2.474 747 D CA 0.705 54.803 54.000 0.163 0.000 2.317 747 D CB -0.866 40.100 40.800 0.276 0.000 0.943 747 D HN 0.584 nan 8.370 nan 0.000 0.652 748 F N 1.621 121.611 119.950 0.066 0.000 2.569 748 F HA 0.597 5.124 4.527 -0.000 0.000 0.312 748 F C -0.761 175.194 175.800 0.258 0.000 1.109 748 F CA -0.067 58.005 58.000 0.121 0.000 0.919 748 F CB 2.198 41.203 39.000 0.008 0.000 1.211 748 F HN 0.124 nan 8.300 nan 0.000 0.446 749 T N 7.149 121.354 114.554 -0.581 0.000 2.886 749 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 749 T C -1.417 172.711 174.700 -0.953 0.000 1.012 749 T CA -0.487 61.319 62.100 -0.491 0.000 0.982 749 T CB 1.543 70.363 68.868 -0.079 0.000 1.018 749 T HN 0.668 nan 8.240 nan 0.000 0.451 750 I N 1.974 122.122 120.570 -0.703 0.000 2.533 750 I HA 0.798 4.968 4.170 -0.000 0.000 0.290 750 I C -0.295 175.507 176.117 -0.525 0.000 1.056 750 I CA -0.210 60.743 61.300 -0.578 0.000 1.057 750 I CB 1.232 39.064 38.000 -0.280 0.000 1.240 750 I HN 0.791 nan 8.210 nan 0.000 0.423 751 G N 5.969 114.226 108.800 -0.905 0.000 2.727 751 G HA2 0.563 4.523 3.960 -0.000 0.000 0.289 751 G HA3 0.563 4.523 3.960 -0.000 0.000 0.289 751 G C -1.905 172.517 174.900 -0.796 0.000 1.418 751 G CA -0.905 43.714 45.100 -0.803 0.000 0.818 751 G HN 0.661 nan 8.290 nan 0.000 0.486 752 R N 0.681 120.903 120.500 -0.464 0.000 2.473 752 R HA 0.316 4.656 4.340 -0.000 0.000 0.303 752 R C -0.461 175.868 176.300 0.048 0.000 1.002 752 R CA -0.659 55.157 56.100 -0.473 0.000 0.884 752 R CB 0.815 30.524 30.300 -0.986 0.000 1.173 752 R HN 0.467 nan 8.270 nan 0.000 0.464 753 K N 2.205 122.736 120.400 0.219 0.000 2.473 753 K HA -0.015 4.305 4.320 -0.000 0.000 0.277 753 K C 0.892 177.601 176.600 0.180 0.000 1.052 753 K CA 1.459 57.856 56.287 0.184 0.000 1.114 753 K CB 0.339 32.896 32.500 0.095 0.000 0.869 753 K HN 0.978 nan 8.250 nan 0.000 0.481 754 G N 2.296 111.148 108.800 0.088 0.000 2.225 754 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 754 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 754 G C 0.474 175.283 174.900 -0.152 0.000 0.988 754 G CA 0.209 45.292 45.100 -0.028 0.000 0.625 754 G HN 0.647 nan 8.290 nan 0.000 0.527 755 Y N 0.285 120.561 120.300 -0.041 0.000 2.422 755 Y HA 0.489 5.039 4.550 -0.000 0.000 0.291 755 Y C 1.857 177.719 175.900 -0.063 0.000 1.144 755 Y CA 1.436 59.506 58.100 -0.051 0.000 1.208 755 Y CB 0.687 39.095 38.460 -0.086 0.000 1.195 755 Y HN 0.885 nan 8.280 nan 0.000 0.535 756 G N -0.818 108.025 108.800 0.072 0.000 2.324 756 G HA2 0.425 4.385 3.960 -0.000 0.000 0.293 756 G HA3 0.425 4.385 3.960 -0.000 0.000 0.293 756 G C -1.484 173.368 174.900 -0.081 0.000 1.297 756 G CA -0.381 44.706 45.100 -0.021 0.000 0.853 756 G HN 0.363 nan 8.290 nan 0.000 0.535 757 S N -1.546 114.076 115.700 -0.130 0.000 2.565 757 S HA 0.795 5.265 4.470 -0.000 0.000 0.269 757 S C -1.282 173.197 174.600 -0.202 0.000 1.153 757 S CA -0.878 57.219 58.200 -0.172 0.000 0.835 757 S CB 1.760 64.895 63.200 -0.109 0.000 1.122 757 S HN 1.097 nan 8.310 nan 0.000 0.462 758 I N 2.072 122.518 120.570 -0.207 0.000 2.447 758 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 758 I C -1.602 174.353 176.117 -0.271 0.000 1.023 758 I CA -0.689 60.446 61.300 -0.274 0.000 1.083 758 I CB 1.773 39.631 38.000 -0.236 0.000 1.245 758 I HN 0.788 nan 8.210 nan 0.000 0.434 759 Y N 7.312 127.344 120.300 -0.447 0.000 2.331 759 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 759 Y C -1.545 174.137 175.900 -0.364 0.000 0.992 759 Y CA -1.199 56.728 58.100 -0.289 0.000 1.121 759 Y CB 0.947 39.289 38.460 -0.196 0.000 1.184 759 Y HN 0.305 nan 8.280 nan 0.000 0.469 760 F N 4.875 124.459 119.950 -0.609 0.000 2.403 760 F HA 0.324 4.851 4.527 -0.000 0.000 0.355 760 F C 0.126 175.495 175.800 -0.719 0.000 1.119 760 F CA -0.927 56.800 58.000 -0.455 0.000 1.007 760 F CB 1.264 40.230 39.000 -0.056 0.000 1.194 760 F HN 0.499 nan 8.300 nan 0.000 0.443 761 E N 2.495 122.374 120.200 -0.535 0.000 2.331 761 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 761 E C 0.488 177.053 176.600 -0.059 0.000 1.036 761 E CA 0.129 56.342 56.400 -0.312 0.000 0.864 761 E CB 1.044 30.679 29.700 -0.109 0.000 1.035 761 E HN 0.898 nan 8.360 nan 0.000 0.408 762 G N 3.576 112.378 108.800 0.003 0.000 2.631 762 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.504 762 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.504 762 G C -1.172 173.746 174.900 0.030 0.000 1.306 762 G CA -0.482 44.634 45.100 0.027 0.000 0.897 762 G HN 0.639 nan 8.290 nan 0.000 0.520 763 D N -0.244 120.167 120.400 0.018 0.000 2.383 763 D HA 0.466 5.106 4.640 -0.000 0.000 0.252 763 D C 0.316 176.603 176.300 -0.022 0.000 1.166 763 D CA 0.412 54.412 54.000 0.001 0.000 0.879 763 D CB 1.503 42.300 40.800 -0.005 0.000 1.164 763 D HN 0.526 nan 8.370 nan 0.000 0.462 764 V N 3.508 123.385 119.914 -0.060 0.000 2.531 764 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 764 V C -0.004 175.975 176.094 -0.192 0.000 1.034 764 V CA -1.038 61.179 62.300 -0.139 0.000 0.865 764 V CB 1.921 33.619 31.823 -0.209 0.000 0.995 764 V HN 0.433 nan 8.190 nan 0.000 0.424 765 N N 4.259 122.854 118.700 -0.175 0.000 2.469 765 N HA 0.317 5.057 4.740 -0.000 0.000 0.239 765 N C 0.500 175.873 175.510 -0.229 0.000 1.053 765 N CA -0.177 52.774 53.050 -0.166 0.000 0.937 765 N CB 1.228 39.651 38.487 -0.106 0.000 1.163 765 N HN 0.686 nan 8.380 nan 0.000 0.509 766 L N 1.522 122.573 121.223 -0.287 0.000 2.591 766 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 766 L C 0.544 177.292 176.870 -0.203 0.000 1.133 766 L CA 0.160 54.799 54.840 -0.334 0.000 0.880 766 L CB -0.417 41.372 42.059 -0.451 0.000 1.033 766 L HN 0.324 nan 8.230 nan 0.000 0.450 767 T N 1.901 116.367 114.554 -0.147 0.000 2.800 767 T HA -0.077 4.273 4.350 -0.000 0.000 0.283 767 T C 0.872 175.521 174.700 -0.086 0.000 0.999 767 T CA 0.207 62.246 62.100 -0.100 0.000 1.176 767 T CB -0.015 68.807 68.868 -0.077 0.000 0.973 767 T HN 0.360 nan 8.240 nan 0.000 0.519 768 N N 0.333 118.989 118.700 -0.073 0.000 2.713 768 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 768 N C -0.357 175.116 175.510 -0.063 0.000 1.117 768 N CA 0.521 53.535 53.050 -0.059 0.000 0.770 768 N CB -1.355 37.105 38.487 -0.044 0.000 1.137 768 N HN 0.621 nan 8.380 nan 0.000 0.566 769 L N 1.032 122.202 121.223 -0.089 0.000 2.360 769 L HA 0.172 4.512 4.340 -0.000 0.000 0.276 769 L C 1.142 177.957 176.870 -0.091 0.000 1.121 769 L CA -0.176 54.609 54.840 -0.092 0.000 0.845 769 L CB 0.593 42.566 42.059 -0.142 0.000 1.143 769 L HN 0.026 nan 8.230 nan 0.000 0.452 770 N N 4.276 122.929 118.700 -0.079 0.000 2.602 770 N HA 0.146 4.886 4.740 -0.000 0.000 0.238 770 N C 0.802 176.228 175.510 -0.139 0.000 1.084 770 N CA -0.110 52.885 53.050 -0.091 0.000 0.952 770 N CB 0.838 39.286 38.487 -0.065 0.000 1.244 770 N HN 0.621 nan 8.380 nan 0.000 0.512 771 L N 1.288 122.418 121.223 -0.155 0.000 2.191 771 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 771 L C 1.448 178.131 176.870 -0.312 0.000 1.103 771 L CA 0.752 55.469 54.840 -0.203 0.000 0.769 771 L CB -0.113 41.869 42.059 -0.130 0.000 0.908 771 L HN 0.343 nan 8.230 nan 0.000 0.438 772 D N 0.316 120.543 120.400 -0.290 0.000 2.123 772 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 772 D C 1.728 177.813 176.300 -0.359 0.000 0.992 772 D CA 1.345 55.126 54.000 -0.364 0.000 0.833 772 D CB -0.086 40.572 40.800 -0.236 0.000 0.954 772 D HN 0.328 nan 8.370 nan 0.000 0.455 773 D N -0.349 119.925 120.400 -0.210 0.000 2.249 773 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 773 D C 2.264 178.520 176.300 -0.073 0.000 0.962 773 D CA 0.157 54.110 54.000 -0.078 0.000 0.860 773 D CB 0.185 40.976 40.800 -0.014 0.000 0.955 773 D HN 0.290 nan 8.370 nan 0.000 0.505 774 I N 0.362 120.780 120.570 -0.253 0.000 2.339 774 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 774 I C 0.620 176.466 176.117 -0.450 0.000 1.096 774 I CA 0.493 61.562 61.300 -0.384 0.000 1.408 774 I CB 0.331 38.007 38.000 -0.540 0.000 1.092 774 I HN -0.254 nan 8.210 nan 0.000 0.423 775 V N 2.337 121.934 119.914 -0.528 0.000 2.370 775 V HA 0.237 4.357 4.120 -0.000 0.000 0.279 775 V C -0.590 175.139 176.094 -0.607 0.000 1.029 775 V CA -0.435 61.603 62.300 -0.436 0.000 0.870 775 V CB 0.734 32.416 31.823 -0.236 0.000 0.984 775 V HN 0.214 nan 8.190 nan 0.000 0.451 776 H N 5.791 124.834 119.070 -0.046 0.000 2.887 776 H HA 0.486 5.042 4.556 -0.000 0.000 0.300 776 H C -0.780 174.588 175.328 0.068 0.000 1.038 776 H CA -0.321 55.747 56.048 0.033 0.000 1.352 776 H CB 1.654 31.410 29.762 -0.011 0.000 1.473 776 H HN 0.486 nan 8.280 nan 0.000 0.503 777 I N 3.924 124.603 120.570 0.183 0.000 2.362 777 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 777 I C 0.353 176.484 176.117 0.024 0.000 0.994 777 I CA -0.335 61.002 61.300 0.062 0.000 1.158 777 I CB 1.087 39.040 38.000 -0.077 0.000 1.315 777 I HN 0.313 nan 8.210 nan 0.000 0.451 778 R N 3.152 123.727 120.500 0.126 0.000 2.987 778 R HA 0.552 4.892 4.340 -0.000 0.000 0.248 778 R C -0.539 175.990 176.300 0.382 0.000 1.264 778 R CA -1.404 54.816 56.100 0.200 0.000 1.026 778 R CB 1.190 31.582 30.300 0.154 0.000 1.286 778 R HN 0.343 nan 8.270 nan 0.000 0.483 779 R N 1.673 122.433 120.500 0.433 0.000 2.458 779 R HA -0.022 4.318 4.340 -0.000 0.000 0.303 779 R C -0.433 175.999 176.300 0.220 0.000 1.013 779 R CA 0.934 57.194 56.100 0.265 0.000 1.026 779 R CB -0.233 30.175 30.300 0.181 0.000 0.948 779 R HN 0.591 nan 8.270 nan 0.000 0.417 780 K N 1.748 122.281 120.400 0.222 0.000 3.209 780 K HA -0.284 4.036 4.320 -0.000 0.000 0.289 780 K C -0.887 175.882 176.600 0.282 0.000 1.191 780 K CA 1.765 58.225 56.287 0.288 0.000 0.851 780 K CB -1.218 31.443 32.500 0.269 0.000 1.242 780 K HN 0.906 nan 8.250 nan 0.000 0.480 781 E N -1.760 118.578 120.200 0.229 0.000 2.388 781 E HA 0.623 4.973 4.350 -0.000 0.000 0.280 781 E C -1.489 175.222 176.600 0.184 0.000 1.019 781 E CA -1.191 55.332 56.400 0.205 0.000 0.806 781 E CB 2.275 32.079 29.700 0.174 0.000 1.246 781 E HN -0.022 nan 8.360 nan 0.000 0.443 782 V N 1.750 121.787 119.914 0.204 0.000 2.888 782 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 782 V C -1.767 174.445 176.094 0.196 0.000 1.114 782 V CA -0.486 61.926 62.300 0.187 0.000 0.940 782 V CB 2.005 33.941 31.823 0.188 0.000 1.021 782 V HN 0.679 nan 8.190 nan 0.000 0.426 783 V N 6.151 126.145 119.914 0.133 0.000 2.686 783 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 783 V C -0.786 175.318 176.094 0.018 0.000 1.065 783 V CA -0.546 61.818 62.300 0.107 0.000 0.894 783 V CB 2.160 34.032 31.823 0.082 0.000 1.004 783 V HN 0.695 nan 8.190 nan 0.000 0.424 784 V N 5.217 125.078 119.914 -0.087 0.000 2.376 784 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 784 V C -1.061 175.033 176.094 0.000 0.000 1.015 784 V CA -0.639 61.480 62.300 -0.301 0.000 0.834 784 V CB 0.772 32.068 31.823 -0.879 0.000 1.001 784 V HN 0.894 nan 8.190 nan 0.000 0.428 785 Y N 3.533 123.862 120.300 0.048 0.000 2.805 785 Y HA -0.183 4.367 4.550 -0.000 0.000 0.044 785 Y C 0.472 176.407 175.900 0.059 0.000 2.040 785 Y CA -0.531 57.606 58.100 0.062 0.000 1.187 785 Y CB -0.842 37.655 38.460 0.062 0.000 1.859 785 Y HN 0.503 nan 8.280 nan 0.000 0.293 792 P HA 0.292 nan 4.420 nan 0.000 0.272 792 P C -2.703 174.514 177.300 -0.139 0.000 1.240 792 P CA -1.107 61.853 63.100 -0.232 0.000 0.791 792 P CB -0.025 31.553 31.700 -0.204 0.000 0.978 793 P HA 0.002 nan 4.420 nan 0.000 0.270 793 P C -0.312 176.989 177.300 0.002 0.000 1.223 793 P CA -0.185 62.897 63.100 -0.031 0.000 0.785 793 P CB 0.212 31.897 31.700 -0.025 0.000 0.923 794 V N 2.008 121.935 119.914 0.022 0.000 2.557 794 V HA 0.218 4.338 4.120 -0.000 0.000 0.301 794 V C 1.644 177.770 176.094 0.054 0.000 1.026 794 V CA 2.187 64.523 62.300 0.061 0.000 1.137 794 V CB -0.561 31.279 31.823 0.029 0.000 0.917 794 V HN 1.055 nan 8.190 nan 0.000 0.484 795 G N 3.898 112.751 108.800 0.087 0.000 2.238 795 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 795 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 795 G C 0.008 174.943 174.900 0.058 0.000 0.996 795 G CA 0.028 45.170 45.100 0.070 0.000 0.632 795 G HN 0.639 nan 8.290 nan 0.000 0.503 796 E N 0.138 120.367 120.200 0.049 0.000 2.212 796 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 796 E C 1.134 177.763 176.600 0.048 0.000 0.956 796 E CA -0.260 56.155 56.400 0.024 0.000 0.825 796 E CB 1.606 31.300 29.700 -0.009 0.000 1.167 796 E HN 1.184 nan 8.360 nan 0.000 0.400 797 G N 1.573 110.390 108.800 0.029 0.000 2.611 797 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.301 797 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.301 797 G C 0.481 175.427 174.900 0.076 0.000 1.233 797 G CA 0.285 45.423 45.100 0.064 0.000 0.993 797 G HN 0.507 nan 8.290 nan 0.000 0.553 798 L N 1.050 122.411 121.223 0.231 0.000 2.667 798 L HA 0.257 4.597 4.340 -0.000 0.000 0.232 798 L C 1.140 178.363 176.870 0.589 0.000 1.138 798 L CA 0.267 55.212 54.840 0.175 0.000 0.921 798 L CB 0.013 42.031 42.059 -0.069 0.000 1.180 798 L HN 0.431 nan 8.230 nan 0.000 0.487 799 N N 2.258 121.298 118.700 0.567 0.000 3.298 799 N HA 0.143 4.883 4.740 -0.000 0.000 0.292 799 N C -0.169 175.583 175.510 0.403 0.000 1.271 799 N CA -0.188 53.203 53.050 0.568 0.000 1.184 799 N CB 0.024 38.691 38.487 0.299 0.000 1.452 799 N HN 0.350 nan 8.380 nan 0.000 0.534 800 R N -0.681 120.097 120.500 0.464 0.000 2.870 800 R HA 0.380 4.720 4.340 -0.000 0.000 0.262 800 R C -0.782 175.664 176.300 0.243 0.000 1.112 800 R CA -1.163 55.116 56.100 0.299 0.000 0.976 800 R CB 0.513 30.968 30.300 0.258 0.000 1.261 800 R HN 0.062 nan 8.270 nan 0.000 0.453 801 K N 1.055 121.536 120.400 0.136 0.000 2.524 801 K HA 0.385 4.705 4.320 -0.000 0.000 0.279 801 K C -1.020 175.573 176.600 -0.011 0.000 0.993 801 K CA 0.504 56.809 56.287 0.030 0.000 1.030 801 K CB 0.441 32.954 32.500 0.023 0.000 0.891 801 K HN 0.672 nan 8.250 nan 0.000 0.488 802 A N 3.268 125.981 122.820 -0.177 0.000 2.601 802 A HA 0.293 4.613 4.320 -0.000 0.000 0.291 802 A C -1.700 175.678 177.584 -0.343 0.000 1.075 802 A CA -0.854 50.959 52.037 -0.374 0.000 0.671 802 A CB 1.383 19.975 19.000 -0.680 0.000 1.277 802 A HN 0.853 nan 8.150 nan 0.000 0.417 803 E N 1.039 121.036 120.200 -0.337 0.000 2.129 803 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 803 E C -1.408 174.946 176.600 -0.409 0.000 0.900 803 E CA -0.446 55.776 56.400 -0.297 0.000 0.755 803 E CB 1.368 30.997 29.700 -0.118 0.000 1.117 803 E HN 0.453 nan 8.360 nan 0.000 0.410 804 V N 3.843 123.368 119.914 -0.648 0.000 2.481 804 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 804 V C -0.036 175.534 176.094 -0.873 0.000 1.042 804 V CA -0.359 61.470 62.300 -0.784 0.000 0.928 804 V CB 1.855 33.009 31.823 -1.115 0.000 0.986 804 V HN 0.745 nan 8.190 nan 0.000 0.462 805 T N 6.114 120.343 114.554 -0.542 0.000 2.840 805 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 805 T C -0.634 173.917 174.700 -0.248 0.000 0.991 805 T CA -0.305 61.567 62.100 -0.381 0.000 0.964 805 T CB 0.913 69.643 68.868 -0.230 0.000 0.954 805 T HN 0.349 nan 8.240 nan 0.000 0.438 806 L N 3.727 124.863 121.223 -0.145 0.000 2.305 806 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 806 L C -0.160 176.739 176.870 0.048 0.000 1.013 806 L CA -0.921 53.925 54.840 0.011 0.000 0.819 806 L CB 1.286 43.431 42.059 0.144 0.000 1.227 806 L HN 0.548 nan 8.230 nan 0.000 0.417 807 D N 1.934 122.321 120.400 -0.023 0.000 2.332 807 D HA 0.316 4.956 4.640 -0.000 0.000 0.252 807 D C 0.882 177.042 176.300 -0.232 0.000 1.050 807 D CA 0.146 54.074 54.000 -0.120 0.000 0.970 807 D CB 1.911 42.645 40.800 -0.110 0.000 1.141 807 D HN 0.748 nan 8.370 nan 0.000 0.485 808 G N 0.017 108.502 108.800 -0.525 0.000 2.249 808 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 808 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 808 G C 0.102 174.632 174.900 -0.617 0.000 1.036 808 G CA -0.008 44.581 45.100 -0.850 0.000 0.824 808 G HN 0.360 nan 8.290 nan 0.000 0.504 809 V N 1.385 120.995 119.914 -0.506 0.000 2.322 809 V HA 0.505 4.625 4.120 -0.000 0.000 0.258 809 V C 0.121 176.183 176.094 -0.054 0.000 1.074 809 V CA -0.474 61.791 62.300 -0.059 0.000 0.909 809 V CB -0.048 31.913 31.823 0.231 0.000 1.090 809 V HN 0.345 nan 8.190 nan 0.000 0.486 810 W N 5.396 126.809 121.300 0.189 0.000 2.936 810 W HA 0.486 5.146 4.660 -0.000 0.000 0.338 810 W C -2.458 173.932 176.519 -0.215 0.000 1.121 810 W CA -2.043 55.266 57.345 -0.060 0.000 1.209 810 W CB 2.313 31.752 29.460 -0.035 0.000 1.420 810 W HN 0.264 nan 8.180 nan 0.000 0.516 811 P HA 0.298 nan 4.420 nan 0.000 0.277 811 P C -0.396 176.856 177.300 -0.080 0.000 1.271 811 P CA 0.030 62.988 63.100 -0.237 0.000 0.795 811 P CB 1.494 32.902 31.700 -0.487 0.000 1.101 812 T N 0.626 115.159 114.554 -0.035 0.000 2.823 812 T HA 0.152 4.502 4.350 -0.000 0.000 0.279 812 T C -0.278 174.402 174.700 -0.032 0.000 0.998 812 T CA -0.321 61.767 62.100 -0.019 0.000 0.994 812 T CB 0.529 69.403 68.868 0.010 0.000 0.960 812 T HN 0.378 nan 8.240 nan 0.000 0.448 813 D N 2.433 122.810 120.400 -0.038 0.000 2.382 813 D HA 0.044 4.684 4.640 -0.000 0.000 0.259 813 D C 1.053 177.341 176.300 -0.021 0.000 1.224 813 D CA 0.043 54.021 54.000 -0.035 0.000 0.894 813 D CB 0.799 41.574 40.800 -0.041 0.000 1.127 813 D HN 0.440 nan 8.370 nan 0.000 0.487 814 K N 1.964 122.354 120.400 -0.016 0.000 2.160 814 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 814 K C 1.718 178.312 176.600 -0.009 0.000 1.047 814 K CA 1.458 57.739 56.287 -0.009 0.000 0.930 814 K CB 0.114 32.610 32.500 -0.007 0.000 0.720 814 K HN 0.439 nan 8.250 nan 0.000 0.450 815 T N 0.229 114.776 114.554 -0.012 0.000 2.837 815 T HA -0.080 4.270 4.350 -0.000 0.000 0.248 815 T C 2.137 176.830 174.700 -0.012 0.000 1.033 815 T CA 1.396 63.489 62.100 -0.011 0.000 1.150 815 T CB -0.104 68.757 68.868 -0.013 0.000 0.865 815 T HN 0.340 nan 8.240 nan 0.000 0.425 816 S N 0.990 116.679 115.700 -0.017 0.000 2.461 816 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 816 S C 0.968 175.558 174.600 -0.016 0.000 1.005 816 S CA 0.185 58.373 58.200 -0.019 0.000 0.942 816 S CB -0.236 62.948 63.200 -0.026 0.000 0.776 816 S HN 0.274 nan 8.310 nan 0.000 0.514 817 R N -0.641 119.851 120.500 -0.014 0.000 3.770 817 R HA -0.124 4.216 4.340 -0.000 0.000 0.305 817 R C -0.574 175.720 176.300 -0.011 0.000 1.184 817 R CA 0.674 56.769 56.100 -0.008 0.000 0.823 817 R CB -3.288 27.011 30.300 -0.002 0.000 1.285 817 R HN 0.564 nan 8.270 nan 0.000 0.499 818 C N 0.584 119.870 119.300 -0.024 0.000 2.399 818 C HA 0.651 5.111 4.460 -0.000 0.000 0.348 818 C C 1.538 176.500 174.990 -0.047 0.000 1.183 818 C CA -1.077 57.920 59.018 -0.034 0.000 2.023 818 C CB 1.318 29.030 27.740 -0.047 0.000 2.361 818 C HN 0.487 nan 8.230 nan 0.000 0.521 819 L N 1.001 122.191 121.223 -0.056 0.000 2.467 819 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 819 L C -0.721 176.059 176.870 -0.151 0.000 1.205 819 L CA 0.360 55.157 54.840 -0.072 0.000 0.828 819 L CB 0.135 42.156 42.059 -0.064 0.000 1.101 819 L HN 0.550 nan 8.230 nan 0.000 0.479 820 I N 3.077 123.550 120.570 -0.163 0.000 2.330 820 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 820 I C 0.549 176.463 176.117 -0.338 0.000 1.025 820 I CA -0.237 60.944 61.300 -0.199 0.000 1.197 820 I CB 1.269 39.183 38.000 -0.144 0.000 1.358 820 I HN 0.782 nan 8.210 nan 0.000 0.467 821 K N 2.534 122.659 120.400 -0.458 0.000 2.355 821 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 821 K C 0.869 177.317 176.600 -0.252 0.000 1.039 821 K CA 0.051 55.945 56.287 -0.654 0.000 1.075 821 K CB 0.707 32.697 32.500 -0.850 0.000 0.870 821 K HN 0.513 nan 8.250 nan 0.000 0.540 822 S N 2.593 118.198 115.700 -0.158 0.000 2.509 822 S HA 0.062 4.532 4.470 -0.000 0.000 0.287 822 S C -1.881 172.720 174.600 0.003 0.000 1.248 822 S CA -1.279 56.879 58.200 -0.069 0.000 1.089 822 S CB 0.707 63.871 63.200 -0.060 0.000 0.900 822 S HN -0.072 nan 8.310 nan 0.000 0.496 823 P HA -0.093 nan 4.420 nan 0.000 0.215 823 P C 0.931 178.274 177.300 0.071 0.000 1.153 823 P CA 0.998 64.145 63.100 0.079 0.000 0.853 823 P CB 0.117 31.852 31.700 0.059 0.000 0.788 824 D N -0.942 119.481 120.400 0.037 0.000 2.104 824 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 824 D C 2.068 178.387 176.300 0.033 0.000 0.994 824 D CA 1.149 55.167 54.000 0.031 0.000 0.830 824 D CB -0.438 40.370 40.800 0.013 0.000 0.959 824 D HN 0.178 nan 8.370 nan 0.000 0.452 825 R N 0.156 120.667 120.500 0.019 0.000 2.075 825 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 825 R C 2.628 178.948 176.300 0.034 0.000 1.126 825 R CA 0.515 56.621 56.100 0.011 0.000 0.963 825 R CB -0.386 29.904 30.300 -0.018 0.000 0.858 825 R HN 0.221 nan 8.270 nan 0.000 0.435 826 L N 0.246 121.510 121.223 0.068 0.000 2.127 826 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 826 L C 2.644 179.605 176.870 0.153 0.000 1.089 826 L CA 1.215 56.136 54.840 0.135 0.000 0.757 826 L CB -0.557 41.665 42.059 0.270 0.000 0.899 826 L HN 0.263 nan 8.230 nan 0.000 0.434 827 A N -0.248 122.646 122.820 0.123 0.000 1.872 827 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 827 A C 1.945 179.567 177.584 0.065 0.000 1.187 827 A CA 1.592 53.690 52.037 0.102 0.000 0.614 827 A CB -0.454 18.596 19.000 0.084 0.000 0.826 827 A HN 0.309 nan 8.150 nan 0.000 0.442 828 D N 0.434 120.862 120.400 0.047 0.000 2.149 828 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 828 D C 1.739 178.055 176.300 0.026 0.000 0.990 828 D CA 1.805 55.823 54.000 0.029 0.000 0.839 828 D CB -0.393 40.418 40.800 0.018 0.000 0.948 828 D HN 0.732 nan 8.370 nan 0.000 0.460 829 I N -2.064 118.527 120.570 0.035 0.000 3.735 829 I HA 0.112 4.282 4.170 -0.000 0.000 0.310 829 I C -0.003 176.139 176.117 0.042 0.000 1.270 829 I CA -0.114 61.206 61.300 0.033 0.000 1.207 829 I CB -0.381 37.639 38.000 0.032 0.000 1.013 829 I HN -0.221 nan 8.210 nan 0.000 0.452 830 N N 1.512 120.238 118.700 0.044 0.000 2.705 830 N HA -0.334 4.406 4.740 -0.000 0.000 0.255 830 N C 0.411 175.919 175.510 -0.005 0.000 1.008 830 N CA 0.692 53.752 53.050 0.015 0.000 0.742 830 N CB -1.571 36.902 38.487 -0.024 0.000 0.906 830 N HN 0.662 nan 8.380 nan 0.000 0.541 831 Y N 0.652 120.880 120.300 -0.120 0.000 2.181 831 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 831 Y C 2.059 177.727 175.900 -0.387 0.000 1.146 831 Y CA 2.456 60.416 58.100 -0.233 0.000 1.164 831 Y CB -0.182 38.147 38.460 -0.218 0.000 0.982 831 Y HN 0.628 nan 8.280 nan 0.000 0.515 832 E N -1.636 118.359 120.200 -0.340 0.000 2.204 832 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 832 E C 2.402 178.691 176.600 -0.518 0.000 0.990 832 E CA 1.107 57.248 56.400 -0.433 0.000 0.821 832 E CB -0.876 28.839 29.700 0.025 0.000 0.750 832 E HN 0.472 nan 8.360 nan 0.000 0.477 833 G N 1.792 110.376 108.800 -0.359 0.000 2.422 833 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 833 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 833 G C 1.702 176.363 174.900 -0.398 0.000 1.146 833 G CA 0.743 45.636 45.100 -0.345 0.000 0.769 833 G HN 0.268 nan 8.290 nan 0.000 0.547 834 R N 0.039 120.287 120.500 -0.419 0.000 2.081 834 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 834 R C 2.476 178.438 176.300 -0.563 0.000 1.131 834 R CA 1.045 56.892 56.100 -0.421 0.000 0.960 834 R CB -0.367 29.690 30.300 -0.404 0.000 0.856 834 R HN 0.387 nan 8.270 nan 0.000 0.436 835 L N 0.396 121.112 121.223 -0.843 0.000 2.056 835 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 835 L C 2.631 179.171 176.870 -0.549 0.000 1.078 835 L CA 1.722 55.938 54.840 -1.039 0.000 0.749 835 L CB -0.547 40.610 42.059 -1.503 0.000 0.901 835 L HN 0.386 nan 8.230 nan 0.000 0.433 836 E N 0.554 120.324 120.200 -0.717 0.000 2.110 836 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 836 E C 2.215 178.659 176.600 -0.260 0.000 0.988 836 E CA 1.160 57.153 56.400 -0.680 0.000 0.804 836 E CB 0.029 29.050 29.700 -1.130 0.000 0.745 836 E HN 0.426 nan 8.360 nan 0.000 0.458 837 A N 0.346 123.004 122.820 -0.269 0.000 1.902 837 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 837 A C 2.395 179.928 177.584 -0.085 0.000 1.181 837 A CA 1.481 53.425 52.037 -0.155 0.000 0.623 837 A CB -0.647 18.256 19.000 -0.162 0.000 0.818 837 A HN 0.228 nan 8.150 nan 0.000 0.443 838 V N -0.189 119.671 119.914 -0.090 0.000 2.343 838 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 838 V C 2.773 178.916 176.094 0.082 0.000 1.051 838 V CA 2.283 64.588 62.300 0.008 0.000 1.036 838 V CB -0.848 30.993 31.823 0.029 0.000 0.654 838 V HN 0.551 nan 8.190 nan 0.000 0.451 839 S N -0.566 115.222 115.700 0.147 0.000 2.370 839 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 839 S C 2.115 176.743 174.600 0.048 0.000 1.033 839 S CA 1.502 59.744 58.200 0.070 0.000 1.011 839 S CB -0.314 63.017 63.200 0.219 0.000 0.852 839 S HN 0.517 nan 8.310 nan 0.000 0.457 840 R N 1.003 121.531 120.500 0.046 0.000 2.081 840 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 840 R C 2.251 178.570 176.300 0.031 0.000 1.131 840 R CA 0.951 57.072 56.100 0.034 0.000 0.960 840 R CB -0.162 30.142 30.300 0.008 0.000 0.856 840 R HN 0.180 nan 8.270 nan 0.000 0.436 841 K N 0.906 121.318 120.400 0.020 0.000 2.097 841 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 841 K C 1.782 178.402 176.600 0.032 0.000 1.049 841 K CA 1.409 57.707 56.287 0.019 0.000 0.933 841 K CB -0.048 32.457 32.500 0.008 0.000 0.717 841 K HN 0.401 nan 8.250 nan 0.000 0.442 842 Q N -0.639 119.191 119.800 0.049 0.000 2.365 842 Q HA 0.108 4.448 4.340 -0.000 0.000 0.203 842 Q C 0.615 176.702 176.000 0.145 0.000 0.929 842 Q CA 0.391 56.238 55.803 0.072 0.000 0.948 842 Q CB 0.458 29.263 28.738 0.113 0.000 1.043 842 Q HN 0.439 nan 8.270 nan 0.000 0.505 843 G N 0.732 109.598 108.800 0.110 0.000 2.143 843 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 843 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 843 G C 0.150 175.123 174.900 0.122 0.000 0.991 843 G CA 0.185 45.360 45.100 0.126 0.000 0.689 843 G HN 0.531 nan 8.290 nan 0.000 0.522 844 A N -0.919 121.944 122.820 0.072 0.000 2.281 844 A HA 0.852 5.172 4.320 -0.000 0.000 0.329 844 A C 0.210 177.820 177.584 0.044 0.000 1.122 844 A CA -0.032 51.994 52.037 -0.019 0.000 0.850 844 A CB 1.135 19.996 19.000 -0.231 0.000 1.207 844 A HN 0.866 nan 8.150 nan 0.000 0.495 845 Q N 0.786 120.623 119.800 0.061 0.000 2.431 845 Q HA 0.438 4.778 4.340 -0.000 0.000 0.249 845 Q C -1.065 175.044 176.000 0.182 0.000 1.025 845 Q CA -0.397 55.472 55.803 0.110 0.000 0.835 845 Q CB 0.094 28.869 28.738 0.063 0.000 1.207 845 Q HN 0.522 nan 8.270 nan 0.000 0.490 846 F N 3.825 123.843 119.950 0.113 0.000 2.607 846 F HA 0.082 4.609 4.527 0.000 0.000 0.374 846 F C 0.466 176.353 175.800 0.145 0.000 1.104 846 F CA 0.845 58.961 58.000 0.193 0.000 1.296 846 F CB 0.815 39.922 39.000 0.178 0.000 1.085 846 F HN 0.557 nan 8.300 nan 0.000 0.584 847 K N 3.805 123.884 120.400 -0.535 0.000 2.325 847 K HA 0.148 4.468 4.320 -0.000 0.000 0.203 847 K C -0.395 175.867 176.600 -0.562 0.000 1.128 847 K CA 0.811 56.878 56.287 -0.366 0.000 0.931 847 K CB 0.193 32.554 32.500 -0.232 0.000 1.125 847 K HN 0.875 nan 8.250 nan 0.000 0.487 848 E N -1.405 118.242 120.200 -0.921 0.000 2.417 848 E HA 0.243 4.593 4.350 -0.000 0.000 0.280 848 E C -1.689 174.836 176.600 -0.126 0.000 1.112 848 E CA -0.986 55.145 56.400 -0.448 0.000 0.863 848 E CB 1.005 30.630 29.700 -0.125 0.000 1.346 848 E HN -0.089 nan 8.360 nan 0.000 0.443 849 Y N 1.033 121.402 120.300 0.115 0.000 2.346 849 Y HA 0.490 5.040 4.550 0.000 0.000 0.332 849 Y C -1.260 174.719 175.900 0.131 0.000 0.985 849 Y CA -0.882 57.334 58.100 0.193 0.000 1.112 849 Y CB 1.711 40.342 38.460 0.284 0.000 1.170 849 Y HN 0.522 nan 8.280 nan 0.000 0.447 850 R N 8.047 128.262 120.500 -0.475 0.000 2.233 850 R HA 0.255 4.595 4.340 -0.000 0.000 0.334 850 R C -2.236 173.677 176.300 -0.645 0.000 1.037 850 R CA -1.715 54.150 56.100 -0.392 0.000 0.920 850 R CB 1.083 31.263 30.300 -0.199 0.000 1.137 850 R HN 0.499 nan 8.270 nan 0.000 0.492 851 P HA -0.210 nan 4.420 nan 0.000 0.216 851 P C 0.450 177.823 177.300 0.121 0.000 1.150 851 P CA 1.284 64.270 63.100 -0.190 0.000 0.843 851 P CB 0.371 32.119 31.700 0.081 0.000 0.787 852 E N -0.904 119.324 120.200 0.046 0.000 2.114 852 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 852 E C 1.518 178.263 176.600 0.242 0.000 1.008 852 E CA 2.193 58.660 56.400 0.112 0.000 0.810 852 E CB -1.039 28.683 29.700 0.037 0.000 0.739 852 E HN 0.410 nan 8.360 nan 0.000 0.456 853 T N -4.344 110.292 114.554 0.137 0.000 3.091 853 T HA 0.405 4.755 4.350 -0.000 0.000 0.277 853 T C 1.197 175.733 174.700 -0.273 0.000 0.996 853 T CA -0.051 62.120 62.100 0.118 0.000 0.897 853 T CB 0.718 69.581 68.868 -0.008 0.000 1.109 853 T HN 0.271 nan 8.240 nan 0.000 0.534 854 G N 1.618 110.194 108.800 -0.373 0.000 2.323 854 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.292 854 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.292 854 G C -0.058 174.650 174.900 -0.319 0.000 1.040 854 G CA 0.122 44.753 45.100 -0.781 0.000 0.942 854 G HN 0.667 nan 8.290 nan 0.000 0.506 855 S N -0.258 115.290 115.700 -0.253 0.000 2.410 855 S HA 0.429 4.899 4.470 -0.000 0.000 0.304 855 S C -0.290 174.431 174.600 0.202 0.000 1.095 855 S CA -0.516 57.657 58.200 -0.045 0.000 1.089 855 S CB 0.902 64.040 63.200 -0.103 0.000 0.968 855 S HN 0.532 nan 8.310 nan 0.000 0.480 856 W N 5.899 127.274 121.300 0.127 0.000 2.291 856 W HA 0.556 5.216 4.660 -0.000 0.000 0.312 856 W C -1.469 175.080 176.519 0.051 0.000 1.061 856 W CA -1.325 56.163 57.345 0.238 0.000 1.296 856 W CB 0.226 29.875 29.460 0.315 0.000 1.223 856 W HN 0.290 nan 8.180 nan 0.000 0.421 857 V N 9.207 129.177 119.914 0.093 0.000 2.459 857 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 857 V C -0.503 175.443 176.094 -0.248 0.000 1.029 857 V CA -0.679 61.465 62.300 -0.259 0.000 0.874 857 V CB 0.503 32.187 31.823 -0.232 0.000 0.985 857 V HN 0.285 nan 8.190 nan 0.000 0.438 858 F N 1.551 121.280 119.950 -0.368 0.000 2.628 858 F HA 0.739 5.266 4.527 0.000 0.000 0.309 858 F C -0.787 174.817 175.800 -0.325 0.000 1.108 858 F CA -1.388 56.418 58.000 -0.324 0.000 0.971 858 F CB 1.746 40.552 39.000 -0.324 0.000 1.279 858 F HN 0.382 nan 8.300 nan 0.000 0.441 859 K N 2.419 122.781 120.400 -0.063 0.000 2.143 859 K HA 0.774 5.094 4.320 -0.000 0.000 0.272 859 K C -1.044 175.462 176.600 -0.156 0.000 1.001 859 K CA -0.732 55.468 56.287 -0.145 0.000 0.915 859 K CB 1.691 34.139 32.500 -0.088 0.000 1.047 859 K HN 0.825 nan 8.250 nan 0.000 0.458 860 V N 0.168 119.915 119.914 -0.279 0.000 3.001 860 V HA 0.478 4.598 4.120 -0.000 0.000 0.314 860 V C 0.296 176.266 176.094 -0.206 0.000 1.099 860 V CA -0.176 61.913 62.300 -0.352 0.000 0.989 860 V CB 1.673 33.021 31.823 -0.792 0.000 1.040 860 V HN 0.905 nan 8.190 nan 0.000 0.434 861 S N -0.260 115.406 115.700 -0.056 0.000 2.502 861 S HA 0.292 4.762 4.470 -0.000 0.000 0.215 861 S C 0.533 175.231 174.600 0.163 0.000 1.009 861 S CA 0.581 58.824 58.200 0.071 0.000 0.908 861 S CB -0.488 62.794 63.200 0.138 0.000 0.801 861 S HN 1.573 nan 8.310 nan 0.000 0.505 862 H N -1.261 117.729 119.070 -0.134 0.000 2.887 862 H HA 0.559 5.115 4.556 -0.000 0.000 0.290 862 H C -2.240 172.989 175.328 -0.164 0.000 1.429 862 H CA -1.461 54.556 56.048 -0.052 0.000 1.137 862 H CB -0.117 29.681 29.762 0.060 0.000 1.824 862 H HN 0.119 nan 8.280 nan 0.000 0.520 863 F N 0.710 120.718 119.950 0.097 0.000 2.536 863 F HA 0.633 5.160 4.527 -0.000 0.000 0.322 863 F C 0.142 175.973 175.800 0.051 0.000 1.144 863 F CA 0.570 58.616 58.000 0.077 0.000 0.924 863 F CB 1.893 41.042 39.000 0.249 0.000 1.181 863 F HN 1.097 nan 8.300 nan 0.000 0.438 864 A N 2.561 125.422 122.820 0.069 0.000 2.435 864 A HA -0.060 4.260 4.320 -0.000 0.000 0.686 864 A C -0.692 176.711 177.584 -0.302 0.000 0.138 864 A CA -0.096 51.777 52.037 -0.274 0.000 0.025 864 A CB -0.752 17.817 19.000 -0.717 0.000 3.974 864 A HN 0.870 nan 8.150 nan 0.000 0.548 865 K N 1.568 121.700 120.400 -0.447 0.000 2.138 865 K HA 0.781 5.101 4.320 -0.000 0.000 0.263 865 K C -0.941 175.311 176.600 -0.580 0.000 0.965 865 K CA -0.534 55.584 56.287 -0.281 0.000 0.868 865 K CB 0.720 33.157 32.500 -0.104 0.000 1.083 865 K HN 0.702 nan 8.250 nan 0.000 0.443 866 Y N 0.748 121.110 120.300 0.104 0.000 2.576 866 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 866 Y C 0.435 176.356 175.900 0.034 0.000 1.018 866 Y CA -0.302 57.804 58.100 0.010 0.000 1.050 866 Y CB 2.821 41.296 38.460 0.024 0.000 1.280 866 Y HN 0.889 nan 8.280 nan 0.000 0.474 867 G N 0.468 109.350 108.800 0.137 0.000 2.361 867 G HA2 0.278 4.238 3.960 -0.000 0.000 0.331 867 G HA3 0.278 4.238 3.960 -0.000 0.000 0.331 867 G C -2.786 172.350 174.900 0.393 0.000 1.324 867 G CA -1.183 44.066 45.100 0.248 0.000 0.984 867 G HN 0.580 nan 8.290 nan 0.000 0.586 868 L N 0.270 121.759 121.223 0.444 0.000 2.287 868 L HA 0.686 5.026 4.340 -0.000 0.000 0.287 868 L C 0.294 177.265 176.870 0.167 0.000 1.022 868 L CA -0.390 54.610 54.840 0.267 0.000 0.814 868 L CB 1.405 43.575 42.059 0.186 0.000 1.217 868 L HN 0.565 nan 8.230 nan 0.000 0.420 869 Q N 4.074 123.940 119.800 0.110 0.000 2.655 869 Q HA 0.238 4.578 4.340 -0.000 0.000 0.228 869 Q C -0.727 175.310 176.000 0.063 0.000 1.186 869 Q CA -0.693 55.160 55.803 0.083 0.000 1.004 869 Q CB 0.647 29.423 28.738 0.064 0.000 1.242 869 Q HN 0.637 nan 8.270 nan 0.000 0.558 870 D N 0.000 120.443 120.400 0.072 0.000 6.856 870 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 870 D CA 0.000 54.036 54.000 0.060 0.000 0.868 870 D CB 0.000 40.845 40.800 0.075 0.000 0.688 870 D HN 0.000 nan 8.370 nan 0.000 0.683