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 3a1g_1_C DATA FIRST_RESID 685 DATA SEQUENCE DEQXYQRCCN LFEKFFPSSS YRRPVGISSX VEAXVSRARI DARIDFESGR DATA SEQUENCE IKKEEFTEIX KICSTIEELR RQK 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 685 D HA 0.000 nan 4.640 nan 0.000 0.000 685 D C 0.000 176.384 176.300 0.140 0.000 0.000 685 D CA 0.000 54.044 54.000 0.074 0.000 0.000 685 D CB 0.000 40.835 40.800 0.059 0.000 0.000 686 E N 0.414 120.683 120.200 0.116 0.000 2.338 686 E HA -0.047 4.302 4.350 -0.002 0.000 0.197 686 E C 0.821 177.502 176.600 0.135 0.000 1.007 686 E CA 0.839 57.316 56.400 0.128 0.000 0.849 686 E CB 0.180 29.910 29.700 0.050 0.000 0.774 686 E HN 0.475 nan 8.360 nan 0.000 0.506 690 Q N 1.627 121.531 119.800 0.174 0.000 2.124 690 Q HA -0.107 4.231 4.340 -0.002 0.000 0.202 690 Q C 2.064 178.121 176.000 0.096 0.000 0.977 690 Q CA 2.165 58.036 55.803 0.113 0.000 0.850 690 Q CB -0.122 28.666 28.738 0.083 0.000 0.901 690 Q HN 0.371 nan 8.270 nan 0.000 0.429 691 R N -1.072 119.475 120.500 0.079 0.000 2.083 691 R HA -0.136 4.202 4.340 -0.002 0.000 0.237 691 R C 2.239 178.592 176.300 0.089 0.000 1.137 691 R CA 1.746 57.887 56.100 0.068 0.000 0.951 691 R CB -0.525 29.800 30.300 0.042 0.000 0.851 691 R HN 0.426 nan 8.270 nan 0.000 0.434 692 C N -0.692 118.658 119.300 0.083 0.000 2.429 692 C HA -0.123 4.335 4.460 -0.002 0.000 0.277 692 C C 2.900 177.994 174.990 0.173 0.000 1.262 692 C CA 0.283 59.364 59.018 0.106 0.000 1.733 692 C CB -0.945 26.825 27.740 0.050 0.000 2.010 692 C HN 0.674 nan 8.230 nan 0.000 0.483 693 C N 1.034 120.424 119.300 0.150 0.000 2.432 693 C HA -0.104 4.355 4.460 -0.002 0.000 0.277 693 C C 2.591 177.713 174.990 0.219 0.000 1.249 693 C CA 1.269 60.386 59.018 0.165 0.000 1.725 693 C CB -1.568 26.235 27.740 0.106 0.000 2.028 693 C HN 0.636 nan 8.230 nan 0.000 0.477 694 N N 0.949 119.746 118.700 0.162 0.000 2.149 694 N HA -0.116 4.623 4.740 -0.002 0.000 0.188 694 N C 1.409 177.023 175.510 0.173 0.000 1.019 694 N CA 1.011 54.146 53.050 0.143 0.000 0.857 694 N CB -0.603 37.941 38.487 0.096 0.000 0.997 694 N HN 0.387 nan 8.380 nan 0.000 0.426 695 L N -0.243 121.105 121.223 0.208 0.000 2.072 695 L HA 0.079 4.418 4.340 -0.002 0.000 0.205 695 L C 1.959 179.070 176.870 0.402 0.000 1.079 695 L CA 1.149 56.138 54.840 0.248 0.000 0.752 695 L CB -0.944 41.261 42.059 0.243 0.000 0.906 695 L HN 0.039 nan 8.230 nan 0.000 0.436 696 F N 0.926 121.045 119.950 0.283 0.000 2.115 696 F HA -0.272 4.254 4.527 -0.003 0.000 0.300 696 F C 2.335 178.361 175.800 0.378 0.000 1.092 696 F CA 2.080 60.299 58.000 0.365 0.000 1.245 696 F CB -0.120 39.018 39.000 0.230 0.000 0.995 696 F HN 0.254 nan 8.300 nan 0.000 0.481 697 E N 0.131 120.576 120.200 0.408 0.000 2.338 697 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 697 E C 1.897 178.536 176.600 0.065 0.000 1.007 697 E CA 0.962 57.511 56.400 0.248 0.000 0.849 697 E CB -0.317 29.503 29.700 0.200 0.000 0.774 697 E HN 0.570 nan 8.360 nan 0.000 0.506 698 K N -0.094 120.301 120.400 -0.008 0.000 2.296 698 K HA -0.011 4.307 4.320 -0.002 0.000 0.200 698 K C 1.644 177.945 176.600 -0.499 0.000 1.048 698 K CA 0.720 56.864 56.287 -0.239 0.000 0.966 698 K CB -0.004 32.313 32.500 -0.306 0.000 0.754 698 K HN 0.082 nan 8.250 nan 0.000 0.466 699 F N -0.619 119.148 119.950 -0.306 0.000 2.530 699 F HA 0.116 4.641 4.527 -0.002 0.000 0.292 699 F C 0.492 175.690 175.800 -1.003 0.000 1.109 699 F CA 0.300 57.904 58.000 -0.660 0.000 1.450 699 F CB 0.391 38.930 39.000 -0.768 0.000 1.114 699 F HN -0.177 nan 8.300 nan 0.000 0.560 700 F N 1.392 121.229 119.950 -0.188 0.000 2.710 700 F HA 0.346 4.871 4.527 -0.003 0.000 0.345 700 F C -2.513 173.277 175.800 -0.017 0.000 1.362 700 F CA -2.658 55.263 58.000 -0.131 0.000 1.175 700 F CB 0.003 38.888 39.000 -0.191 0.000 1.561 700 F HN -0.278 nan 8.300 nan 0.000 0.593 701 P HA 0.131 nan 4.420 nan 0.000 0.274 701 P C 0.735 178.089 177.300 0.090 0.000 1.246 701 P CA -0.135 63.001 63.100 0.061 0.000 0.795 701 P CB 1.442 33.137 31.700 -0.009 0.000 1.006 702 S N -0.190 115.561 115.700 0.085 0.000 2.423 702 S HA -0.139 4.329 4.470 -0.002 0.000 0.231 702 S C 1.713 176.357 174.600 0.073 0.000 1.014 702 S CA 1.275 59.526 58.200 0.085 0.000 0.965 702 S CB -1.498 61.744 63.200 0.071 0.000 0.785 702 S HN 0.611 nan 8.310 nan 0.000 0.495 703 S N 0.646 116.378 115.700 0.054 0.000 2.603 703 S HA 0.162 4.630 4.470 -0.002 0.000 0.229 703 S C 0.627 175.263 174.600 0.060 0.000 0.972 703 S CA 0.145 58.375 58.200 0.051 0.000 0.935 703 S CB -0.397 62.820 63.200 0.028 0.000 0.769 703 S HN 0.448 nan 8.310 nan 0.000 0.536 704 S N 0.364 116.095 115.700 0.052 0.000 2.501 704 S HA 0.546 5.015 4.470 -0.002 0.000 0.301 704 S C 0.313 174.956 174.600 0.071 0.000 1.096 704 S CA -0.894 57.311 58.200 0.008 0.000 1.063 704 S CB 0.861 64.017 63.200 -0.073 0.000 1.042 704 S HN 0.469 nan 8.310 nan 0.000 0.494 705 Y N 2.626 122.965 120.300 0.064 0.000 2.497 705 Y HA 0.496 5.045 4.550 -0.002 0.000 0.265 705 Y C 0.755 176.709 175.900 0.089 0.000 1.111 705 Y CA -0.423 57.718 58.100 0.068 0.000 1.288 705 Y CB -0.184 38.305 38.460 0.048 0.000 1.082 705 Y HN 0.467 nan 8.280 nan 0.000 0.536 706 R N 3.065 123.288 120.500 -0.462 0.000 2.435 706 R HA 0.128 4.467 4.340 -0.002 0.000 0.325 706 R C -0.524 175.848 176.300 0.120 0.000 1.149 706 R CA -0.022 55.967 56.100 -0.184 0.000 0.995 706 R CB 0.037 30.173 30.300 -0.273 0.000 1.008 706 R HN 0.101 nan 8.270 nan 0.000 0.470 707 R N 3.276 123.865 120.500 0.149 0.000 2.486 707 R HA 0.381 4.720 4.340 -0.002 0.000 0.286 707 R C -2.084 174.239 176.300 0.038 0.000 0.999 707 R CA -2.621 53.564 56.100 0.142 0.000 0.993 707 R CB 0.133 30.487 30.300 0.090 0.000 1.084 707 R HN 0.417 nan 8.270 nan 0.000 0.487 708 P HA 0.048 nan 4.420 nan 0.000 0.272 708 P C -0.149 177.052 177.300 -0.165 0.000 1.223 708 P CA -0.439 62.354 63.100 -0.512 0.000 0.784 708 P CB 0.645 31.788 31.700 -0.927 0.000 0.923 709 V N 0.465 120.330 119.914 -0.082 0.000 2.555 709 V HA 0.364 4.483 4.120 -0.002 0.000 0.286 709 V C 1.555 177.620 176.094 -0.049 0.000 1.044 709 V CA 0.664 62.943 62.300 -0.035 0.000 1.026 709 V CB 0.316 32.139 31.823 0.000 0.000 0.981 709 V HN 0.745 nan 8.190 nan 0.000 0.480 710 G N 4.622 113.396 108.800 -0.043 0.000 2.442 710 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.219 710 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.219 710 G C 1.082 175.957 174.900 -0.042 0.000 1.141 710 G CA 1.353 46.423 45.100 -0.049 0.000 0.763 710 G HN 1.152 nan 8.290 nan 0.000 0.554 711 I N -1.019 119.536 120.570 -0.026 0.000 3.251 711 I HA 0.251 4.420 4.170 -0.002 0.000 0.277 711 I C 1.308 177.415 176.117 -0.015 0.000 1.268 711 I CA -0.152 61.137 61.300 -0.019 0.000 1.449 711 I CB -0.085 37.908 38.000 -0.011 0.000 1.083 711 I HN 0.019 nan 8.210 nan 0.000 0.464 712 S N 1.915 117.607 115.700 -0.013 0.000 2.562 712 S HA 0.215 4.683 4.470 -0.002 0.000 0.281 712 S C 0.791 175.389 174.600 -0.004 0.000 1.333 712 S CA -0.146 58.053 58.200 -0.001 0.000 1.052 712 S CB 0.386 63.593 63.200 0.011 0.000 0.884 712 S HN 0.606 nan 8.310 nan 0.000 0.506 716 E N 2.229 122.430 120.200 0.002 0.000 2.077 716 E HA 0.051 4.400 4.350 -0.002 0.000 0.193 716 E C 1.241 177.860 176.600 0.030 0.000 0.989 716 E CA 1.249 57.652 56.400 0.005 0.000 0.800 716 E CB -0.317 29.389 29.700 0.010 0.000 0.746 716 E HN 0.869 nan 8.360 nan 0.000 0.452 720 S N 0.715 116.407 115.700 -0.013 0.000 2.359 720 S HA -0.271 4.198 4.470 -0.002 0.000 0.224 720 S C 1.968 176.585 174.600 0.028 0.000 1.035 720 S CA 2.726 60.943 58.200 0.027 0.000 1.018 720 S CB -0.138 63.099 63.200 0.061 0.000 0.876 720 S HN 0.488 nan 8.310 nan 0.000 0.448 721 R N 1.450 121.961 120.500 0.019 0.000 2.083 721 R HA 0.084 4.423 4.340 -0.002 0.000 0.237 721 R C 2.285 178.572 176.300 -0.022 0.000 1.137 721 R CA 1.988 58.048 56.100 -0.066 0.000 0.951 721 R CB -1.270 28.805 30.300 -0.376 0.000 0.851 721 R HN 0.425 nan 8.270 nan 0.000 0.434 722 A N 0.300 123.150 122.820 0.051 0.000 1.933 722 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 722 A C 2.224 179.831 177.584 0.037 0.000 1.175 722 A CA 1.590 53.686 52.037 0.098 0.000 0.628 722 A CB -0.434 18.676 19.000 0.183 0.000 0.814 722 A HN 0.381 nan 8.150 nan 0.000 0.444 723 R N -0.617 119.896 120.500 0.022 0.000 2.066 723 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 723 R C 1.969 178.311 176.300 0.070 0.000 1.131 723 R CA 1.436 57.554 56.100 0.030 0.000 0.955 723 R CB -0.428 29.883 30.300 0.019 0.000 0.851 723 R HN 0.436 nan 8.270 nan 0.000 0.432 724 I N 1.629 122.229 120.570 0.049 0.000 2.118 724 I HA -0.286 3.882 4.170 -0.002 0.000 0.241 724 I C 1.664 177.812 176.117 0.052 0.000 1.070 724 I CA 1.656 62.986 61.300 0.050 0.000 1.327 724 I CB -1.232 36.783 38.000 0.026 0.000 1.034 724 I HN 0.126 nan 8.210 nan 0.000 0.405 725 D N 0.836 121.250 120.400 0.023 0.000 2.117 725 D HA -0.111 4.527 4.640 -0.002 0.000 0.197 725 D C 2.281 178.626 176.300 0.075 0.000 0.987 725 D CA 1.645 55.653 54.000 0.014 0.000 0.829 725 D CB -0.154 40.622 40.800 -0.040 0.000 0.961 725 D HN 0.332 nan 8.370 nan 0.000 0.460 726 A N 0.644 123.533 122.820 0.115 0.000 1.902 726 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 726 A C 2.223 180.043 177.584 0.393 0.000 1.181 726 A CA 1.570 53.742 52.037 0.226 0.000 0.623 726 A CB -0.427 18.669 19.000 0.159 0.000 0.818 726 A HN 0.048 nan 8.150 nan 0.000 0.443 727 R N -0.460 120.258 120.500 0.364 0.000 2.083 727 R HA -0.076 4.262 4.340 -0.002 0.000 0.237 727 R C 1.921 178.300 176.300 0.132 0.000 1.137 727 R CA 1.642 57.915 56.100 0.289 0.000 0.951 727 R CB -0.371 30.056 30.300 0.212 0.000 0.851 727 R HN 0.498 nan 8.270 nan 0.000 0.434 728 I N 0.924 121.554 120.570 0.101 0.000 2.315 728 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 728 I C 1.207 177.354 176.117 0.050 0.000 1.117 728 I CA 1.453 62.781 61.300 0.047 0.000 1.404 728 I CB -0.994 37.025 38.000 0.032 0.000 1.071 728 I HN 0.151 nan 8.210 nan 0.000 0.419 729 D N 0.189 120.644 120.400 0.090 0.000 2.183 729 D HA -0.170 4.469 4.640 -0.002 0.000 0.203 729 D C 2.017 178.403 176.300 0.144 0.000 0.969 729 D CA 0.796 54.851 54.000 0.092 0.000 0.842 729 D CB -0.253 40.599 40.800 0.087 0.000 0.957 729 D HN 0.188 nan 8.370 nan 0.000 0.484 730 F N 2.027 121.952 119.950 -0.041 0.000 2.146 730 F HA -0.058 4.469 4.527 -0.001 0.000 0.298 730 F C 2.197 177.906 175.800 -0.151 0.000 1.096 730 F CA 1.123 59.037 58.000 -0.143 0.000 1.275 730 F CB -0.346 38.386 39.000 -0.447 0.000 1.008 730 F HN -0.087 nan 8.300 nan 0.000 0.480 731 E N -0.300 119.790 120.200 -0.184 0.000 2.110 731 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 731 E C 2.203 178.704 176.600 -0.165 0.000 0.988 731 E CA 1.598 57.840 56.400 -0.264 0.000 0.804 731 E CB -0.207 29.401 29.700 -0.154 0.000 0.745 731 E HN 0.452 nan 8.360 nan 0.000 0.458 732 S N -1.344 114.312 115.700 -0.074 0.000 2.470 732 S HA 0.103 4.572 4.470 -0.002 0.000 0.225 732 S C 1.574 176.153 174.600 -0.035 0.000 1.006 732 S CA 0.935 59.109 58.200 -0.044 0.000 0.934 732 S CB 0.404 63.596 63.200 -0.013 0.000 0.778 732 S HN 0.504 nan 8.310 nan 0.000 0.517 733 G N 1.475 110.264 108.800 -0.018 0.000 2.176 733 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.232 733 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.232 733 G C 0.817 175.744 174.900 0.045 0.000 0.986 733 G CA 0.369 45.478 45.100 0.015 0.000 0.643 733 G HN 0.552 nan 8.290 nan 0.000 0.522 734 R N 0.504 121.032 120.500 0.046 0.000 2.120 734 R HA 0.178 4.517 4.340 -0.002 0.000 0.234 734 R C 1.511 177.847 176.300 0.060 0.000 1.123 734 R CA 1.572 57.697 56.100 0.042 0.000 0.975 734 R CB -0.194 30.125 30.300 0.031 0.000 0.866 734 R HN 0.829 nan 8.270 nan 0.000 0.446 735 I N -1.907 118.727 120.570 0.106 0.000 2.785 735 I HA 0.526 4.695 4.170 -0.002 0.000 0.302 735 I C -1.142 175.074 176.117 0.165 0.000 1.069 735 I CA -1.369 59.996 61.300 0.109 0.000 1.045 735 I CB 2.059 40.118 38.000 0.098 0.000 1.236 735 I HN -0.308 nan 8.210 nan 0.000 0.429 736 K N 2.504 122.963 120.400 0.099 0.000 2.090 736 K HA 0.289 4.608 4.320 -0.002 0.000 0.250 736 K C 0.716 177.312 176.600 -0.007 0.000 1.004 736 K CA -0.466 55.883 56.287 0.104 0.000 0.919 736 K CB 1.202 33.737 32.500 0.058 0.000 1.045 736 K HN 0.704 nan 8.250 nan 0.000 0.471 737 K N 0.705 121.111 120.400 0.011 0.000 2.063 737 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 737 K C 0.974 177.489 176.600 -0.141 0.000 1.048 737 K CA 1.874 58.027 56.287 -0.223 0.000 0.928 737 K CB -0.231 32.300 32.500 0.051 0.000 0.713 737 K HN 0.491 nan 8.250 nan 0.000 0.442 738 E N 0.982 121.152 120.200 -0.050 0.000 2.077 738 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 738 E C 2.052 178.616 176.600 -0.060 0.000 0.989 738 E CA 1.624 57.999 56.400 -0.041 0.000 0.800 738 E CB -0.232 29.457 29.700 -0.018 0.000 0.746 738 E HN 0.698 nan 8.360 nan 0.000 0.452 739 E N -0.253 119.916 120.200 -0.051 0.000 2.051 739 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 739 E C 1.805 178.359 176.600 -0.077 0.000 0.991 739 E CA 0.864 57.235 56.400 -0.049 0.000 0.799 739 E CB -0.221 29.469 29.700 -0.017 0.000 0.748 739 E HN 0.256 nan 8.360 nan 0.000 0.449 740 F N 1.884 121.664 119.950 -0.283 0.000 2.043 740 F HA -0.296 4.230 4.527 -0.001 0.000 0.297 740 F C 2.559 178.211 175.800 -0.247 0.000 1.121 740 F CA 2.703 60.492 58.000 -0.352 0.000 1.199 740 F CB -1.098 37.393 39.000 -0.849 0.000 0.968 740 F HN 0.175 nan 8.300 nan 0.000 0.478 741 T N -2.145 112.233 114.554 -0.293 0.000 2.720 741 T HA -0.282 4.067 4.350 -0.002 0.000 0.268 741 T C 1.904 176.452 174.700 -0.253 0.000 1.037 741 T CA 1.661 63.588 62.100 -0.290 0.000 1.144 741 T CB -0.860 67.943 68.868 -0.108 0.000 0.864 741 T HN 0.594 nan 8.240 nan 0.000 0.444 742 E N 0.575 120.668 120.200 -0.179 0.000 2.072 742 E HA 0.007 4.356 4.350 -0.002 0.000 0.191 742 E C 0.869 177.378 176.600 -0.150 0.000 0.985 742 E CA 0.320 56.641 56.400 -0.131 0.000 0.801 742 E CB -0.261 29.387 29.700 -0.087 0.000 0.750 742 E HN 0.622 nan 8.360 nan 0.000 0.452 746 I N 1.501 122.021 120.570 -0.084 0.000 2.286 746 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 746 I C 2.101 178.187 176.117 -0.052 0.000 1.115 746 I CA 1.338 62.604 61.300 -0.056 0.000 1.392 746 I CB -0.317 37.657 38.000 -0.043 0.000 1.065 746 I HN 0.106 nan 8.210 nan 0.000 0.418 747 C N -0.029 119.232 119.300 -0.065 0.000 2.429 747 C HA -0.132 4.326 4.460 -0.002 0.000 0.277 747 C C 3.223 178.182 174.990 -0.052 0.000 1.262 747 C CA 1.189 60.173 59.018 -0.056 0.000 1.733 747 C CB -0.885 26.815 27.740 -0.067 0.000 2.010 747 C HN 0.480 nan 8.230 nan 0.000 0.483 748 S N 0.212 115.877 115.700 -0.059 0.000 2.382 748 S HA -0.164 4.304 4.470 -0.002 0.000 0.228 748 S C 1.916 176.494 174.600 -0.037 0.000 1.027 748 S CA 1.973 60.145 58.200 -0.046 0.000 0.991 748 S CB -0.448 62.722 63.200 -0.050 0.000 0.823 748 S HN 0.715 nan 8.310 nan 0.000 0.469 749 T N 2.249 116.780 114.554 -0.038 0.000 2.777 749 T HA 0.083 4.431 4.350 -0.002 0.000 0.266 749 T C 1.712 176.396 174.700 -0.028 0.000 1.040 749 T CA 0.918 63.000 62.100 -0.030 0.000 1.141 749 T CB -0.304 68.546 68.868 -0.030 0.000 0.868 749 T HN 0.313 nan 8.240 nan 0.000 0.444 750 I N 0.901 121.452 120.570 -0.031 0.000 2.315 750 I HA -0.111 4.057 4.170 -0.002 0.000 0.248 750 I C 2.686 178.785 176.117 -0.030 0.000 1.117 750 I CA 1.094 62.376 61.300 -0.030 0.000 1.404 750 I CB -0.310 37.668 38.000 -0.037 0.000 1.071 750 I HN 0.225 nan 8.210 nan 0.000 0.419 751 E N 0.602 120.783 120.200 -0.031 0.000 2.077 751 E HA -0.292 4.057 4.350 -0.002 0.000 0.193 751 E C 2.018 178.605 176.600 -0.020 0.000 0.989 751 E CA 1.288 57.673 56.400 -0.025 0.000 0.800 751 E CB -0.169 29.517 29.700 -0.024 0.000 0.746 751 E HN 0.546 nan 8.360 nan 0.000 0.452 752 E N 0.803 120.991 120.200 -0.020 0.000 2.110 752 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 752 E C 2.247 178.837 176.600 -0.016 0.000 0.988 752 E CA 0.559 56.949 56.400 -0.017 0.000 0.804 752 E CB 0.010 29.699 29.700 -0.017 0.000 0.745 752 E HN 0.179 nan 8.360 nan 0.000 0.458 753 L N 0.117 121.329 121.223 -0.018 0.000 2.141 753 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 753 L C 2.664 179.524 176.870 -0.017 0.000 1.094 753 L CA 0.881 55.710 54.840 -0.018 0.000 0.763 753 L CB -0.271 41.777 42.059 -0.019 0.000 0.908 753 L HN 0.083 nan 8.230 nan 0.000 0.437 754 R N 0.163 120.652 120.500 -0.018 0.000 2.075 754 R HA -0.141 4.198 4.340 -0.002 0.000 0.230 754 R C 2.336 178.628 176.300 -0.014 0.000 1.140 754 R CA 1.594 57.684 56.100 -0.017 0.000 0.928 754 R CB -0.254 30.035 30.300 -0.017 0.000 0.834 754 R HN 0.217 nan 8.270 nan 0.000 0.429 755 R N 0.271 120.763 120.500 -0.012 0.000 2.236 755 R HA 0.012 4.351 4.340 -0.002 0.000 0.208 755 R C 0.851 177.145 176.300 -0.009 0.000 1.036 755 R CA 0.354 56.448 56.100 -0.010 0.000 1.001 755 R CB 0.046 30.341 30.300 -0.009 0.000 0.896 755 R HN 0.250 nan 8.270 nan 0.000 0.464 756 Q N 0.964 120.758 119.800 -0.010 0.000 2.317 756 Q HA 0.133 4.472 4.340 -0.002 0.000 0.229 756 Q C -0.434 175.561 176.000 -0.009 0.000 0.984 756 Q CA -0.149 55.648 55.803 -0.010 0.000 0.911 756 Q CB 0.750 29.482 28.738 -0.010 0.000 1.217 756 Q HN -0.055 nan 8.270 nan 0.000 0.501 757 K N 0.000 120.395 120.400 -0.008 0.000 2.780 757 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 757 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 757 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 757 K HN 0.000 nan 8.250 nan 0.000 0.543