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_A 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 0.000 176.335 176.300 0.059 0.000 0.000 685 D CA 0.000 54.011 54.000 0.019 0.000 0.000 685 D CB 0.000 40.796 40.800 -0.006 0.000 0.000 686 E N 1.295 121.554 120.200 0.099 0.000 2.263 686 E HA 0.367 4.716 4.350 -0.002 0.000 0.268 686 E C -0.788 175.912 176.600 0.167 0.000 0.884 686 E CA -0.186 56.324 56.400 0.182 0.000 0.766 686 E CB 2.057 31.954 29.700 0.327 0.000 1.196 686 E HN 0.209 nan 8.360 nan 0.000 0.416 690 Q N 1.747 121.647 119.800 0.166 0.000 2.119 690 Q HA -0.093 4.245 4.340 -0.002 0.000 0.201 690 Q C 2.135 178.191 176.000 0.093 0.000 0.972 690 Q CA 2.115 57.985 55.803 0.111 0.000 0.847 690 Q CB -0.054 28.735 28.738 0.085 0.000 0.903 690 Q HN 0.376 nan 8.270 nan 0.000 0.433 691 R N -1.205 119.339 120.500 0.073 0.000 2.081 691 R HA -0.128 4.210 4.340 -0.002 0.000 0.235 691 R C 2.167 178.518 176.300 0.086 0.000 1.131 691 R CA 1.763 57.902 56.100 0.064 0.000 0.960 691 R CB -0.514 29.809 30.300 0.038 0.000 0.856 691 R HN 0.399 nan 8.270 nan 0.000 0.436 692 C N -0.735 118.610 119.300 0.076 0.000 2.446 692 C HA -0.082 4.377 4.460 -0.002 0.000 0.277 692 C C 2.872 177.958 174.990 0.161 0.000 1.275 692 C CA 0.286 59.364 59.018 0.100 0.000 1.727 692 C CB -0.911 26.860 27.740 0.050 0.000 2.010 692 C HN 0.680 nan 8.230 nan 0.000 0.486 693 C N 0.930 120.313 119.300 0.140 0.000 2.440 693 C HA -0.071 4.388 4.460 -0.002 0.000 0.278 693 C C 2.602 177.720 174.990 0.213 0.000 1.295 693 C CA 1.035 60.146 59.018 0.156 0.000 1.738 693 C CB -1.501 26.300 27.740 0.102 0.000 1.987 693 C HN 0.635 nan 8.230 nan 0.000 0.492 694 N N 1.062 119.860 118.700 0.163 0.000 2.120 694 N HA -0.109 4.630 4.740 -0.002 0.000 0.188 694 N C 1.478 177.095 175.510 0.177 0.000 1.024 694 N CA 0.995 54.133 53.050 0.148 0.000 0.852 694 N CB -0.645 37.903 38.487 0.101 0.000 1.003 694 N HN 0.381 nan 8.380 nan 0.000 0.424 695 L N 0.057 121.403 121.223 0.205 0.000 2.056 695 L HA -0.010 4.328 4.340 -0.002 0.000 0.207 695 L C 2.030 179.138 176.870 0.398 0.000 1.078 695 L CA 1.261 56.252 54.840 0.252 0.000 0.749 695 L CB -0.893 41.316 42.059 0.251 0.000 0.901 695 L HN 0.042 nan 8.230 nan 0.000 0.433 696 F N 0.642 120.754 119.950 0.269 0.000 2.120 696 F HA -0.285 4.236 4.527 -0.009 0.000 0.300 696 F C 2.219 178.244 175.800 0.375 0.000 1.095 696 F CA 1.882 60.087 58.000 0.343 0.000 1.249 696 F CB -0.063 39.065 39.000 0.213 0.000 0.995 696 F HN 0.176 nan 8.300 nan 0.000 0.480 697 E N 0.465 120.897 120.200 0.387 0.000 2.265 697 E HA -0.167 4.181 4.350 -0.002 0.000 0.196 697 E C 1.897 178.544 176.600 0.078 0.000 0.996 697 E CA 1.004 57.546 56.400 0.237 0.000 0.832 697 E CB -0.341 29.483 29.700 0.206 0.000 0.756 697 E HN 0.483 nan 8.360 nan 0.000 0.491 698 K N -0.835 119.573 120.400 0.013 0.000 2.288 698 K HA -0.011 4.307 4.320 -0.002 0.000 0.201 698 K C 1.384 177.712 176.600 -0.453 0.000 1.048 698 K CA 0.753 56.912 56.287 -0.212 0.000 0.956 698 K CB -0.027 32.293 32.500 -0.300 0.000 0.746 698 K HN 0.158 nan 8.250 nan 0.000 0.461 699 F N -0.635 119.147 119.950 -0.280 0.000 2.582 699 F HA 0.152 4.682 4.527 0.006 0.000 0.290 699 F C 0.503 175.774 175.800 -0.882 0.000 1.115 699 F CA 0.137 57.784 58.000 -0.589 0.000 1.445 699 F CB 0.430 38.998 39.000 -0.719 0.000 1.126 699 F HN -0.187 nan 8.300 nan 0.000 0.574 700 F N 0.765 120.631 119.950 -0.139 0.000 2.531 700 F HA 0.413 4.938 4.527 -0.003 0.000 0.333 700 F C -2.499 173.301 175.800 -0.001 0.000 1.292 700 F CA -2.909 55.026 58.000 -0.107 0.000 1.184 700 F CB -0.177 38.700 39.000 -0.204 0.000 1.426 700 F HN -0.297 nan 8.300 nan 0.000 0.559 701 P HA 0.013 nan 4.420 nan 0.000 0.270 701 P C 0.775 178.149 177.300 0.124 0.000 1.221 701 P CA 0.407 63.556 63.100 0.082 0.000 0.788 701 P CB 0.767 32.484 31.700 0.028 0.000 0.904 702 S N -0.697 115.065 115.700 0.103 0.000 2.515 702 S HA -0.086 4.382 4.470 -0.002 0.000 0.231 702 S C 1.325 175.980 174.600 0.092 0.000 0.987 702 S CA 0.649 58.911 58.200 0.103 0.000 0.936 702 S CB -0.612 62.638 63.200 0.083 0.000 0.766 702 S HN 0.538 nan 8.310 nan 0.000 0.528 703 S N 2.341 118.088 115.700 0.078 0.000 3.797 703 S HA 0.035 4.504 4.470 -0.002 0.000 0.187 703 S C 1.600 176.270 174.600 0.116 0.000 1.165 703 S CA 0.204 58.450 58.200 0.077 0.000 1.013 703 S CB -0.849 62.382 63.200 0.053 0.000 1.456 703 S HN 0.437 nan 8.310 nan 0.000 0.442 704 S N 2.072 117.858 115.700 0.145 0.000 2.380 704 S HA -0.191 4.278 4.470 -0.002 0.000 0.229 704 S C 0.789 175.537 174.600 0.247 0.000 1.043 704 S CA 0.981 59.300 58.200 0.198 0.000 1.038 704 S CB -0.429 62.897 63.200 0.211 0.000 0.872 704 S HN 0.834 nan 8.310 nan 0.000 0.456 705 Y N 3.091 123.436 120.300 0.076 0.000 2.903 705 Y HA 0.324 4.875 4.550 0.002 0.000 0.387 705 Y C 0.956 176.905 175.900 0.081 0.000 1.189 705 Y CA -0.631 57.513 58.100 0.073 0.000 1.856 705 Y CB 0.077 38.568 38.460 0.051 0.000 1.917 705 Y HN 0.261 nan 8.280 nan 0.000 0.448 706 R N 1.201 121.743 120.500 0.069 0.000 2.903 706 R HA 0.257 4.595 4.340 -0.002 0.000 0.363 706 R C -0.693 175.649 176.300 0.071 0.000 1.161 706 R CA -0.463 55.669 56.100 0.054 0.000 1.109 706 R CB -0.223 30.131 30.300 0.089 0.000 1.399 706 R HN 0.181 nan 8.270 nan 0.000 0.587 707 R N 1.760 122.186 120.500 -0.124 0.000 2.678 707 R HA 0.112 4.451 4.340 -0.002 0.000 0.264 707 R C -1.845 174.376 176.300 -0.132 0.000 0.995 707 R CA -0.846 55.163 56.100 -0.152 0.000 1.098 707 R CB -0.269 29.808 30.300 -0.371 0.000 0.949 707 R HN 0.394 nan 8.270 nan 0.000 0.422 708 P HA 0.073 nan 4.420 nan 0.000 0.276 708 P C -0.300 176.858 177.300 -0.236 0.000 1.252 708 P CA -0.561 62.213 63.100 -0.543 0.000 0.802 708 P CB 0.679 31.712 31.700 -1.112 0.000 1.035 709 V N 1.224 121.052 119.914 -0.142 0.000 2.479 709 V HA 0.252 4.370 4.120 -0.002 0.000 0.281 709 V C 1.622 177.664 176.094 -0.088 0.000 1.031 709 V CA 0.838 63.087 62.300 -0.086 0.000 1.038 709 V CB -0.068 31.731 31.823 -0.040 0.000 0.981 709 V HN 0.782 nan 8.190 nan 0.000 0.478 710 G N 5.625 114.376 108.800 -0.081 0.000 2.469 710 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.220 710 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.220 710 G C 1.123 175.983 174.900 -0.066 0.000 1.136 710 G CA 1.454 46.507 45.100 -0.078 0.000 0.759 710 G HN 1.236 nan 8.290 nan 0.000 0.562 711 I N -1.343 119.198 120.570 -0.048 0.000 3.578 711 I HA 0.311 4.480 4.170 -0.002 0.000 0.295 711 I C 0.575 176.673 176.117 -0.033 0.000 1.280 711 I CA -0.282 60.995 61.300 -0.038 0.000 1.347 711 I CB 0.154 38.138 38.000 -0.026 0.000 1.051 711 I HN -0.176 nan 8.210 nan 0.000 0.460 712 S N 1.894 117.574 115.700 -0.033 0.000 2.576 712 S HA 0.237 4.705 4.470 -0.002 0.000 0.276 712 S C 0.724 175.311 174.600 -0.023 0.000 1.339 712 S CA -0.121 58.068 58.200 -0.018 0.000 1.039 712 S CB 0.890 64.088 63.200 -0.004 0.000 0.902 712 S HN 0.673 nan 8.310 nan 0.000 0.516 716 E N 2.159 122.364 120.200 0.008 0.000 2.077 716 E HA 0.059 4.408 4.350 -0.002 0.000 0.193 716 E C 1.250 177.870 176.600 0.032 0.000 0.989 716 E CA 1.237 57.642 56.400 0.008 0.000 0.800 716 E CB -0.294 29.411 29.700 0.009 0.000 0.746 716 E HN 0.856 nan 8.360 nan 0.000 0.452 720 S N 0.726 116.415 115.700 -0.018 0.000 2.353 720 S HA -0.275 4.194 4.470 -0.002 0.000 0.222 720 S C 1.971 176.587 174.600 0.026 0.000 1.035 720 S CA 2.742 60.956 58.200 0.024 0.000 1.025 720 S CB -0.148 63.089 63.200 0.062 0.000 0.902 720 S HN 0.487 nan 8.310 nan 0.000 0.440 721 R N 1.478 121.987 120.500 0.015 0.000 2.091 721 R HA 0.085 4.423 4.340 -0.002 0.000 0.238 721 R C 2.278 178.575 176.300 -0.006 0.000 1.136 721 R CA 1.928 57.991 56.100 -0.062 0.000 0.959 721 R CB -1.290 28.784 30.300 -0.377 0.000 0.856 721 R HN 0.426 nan 8.270 nan 0.000 0.437 722 A N 0.491 123.346 122.820 0.058 0.000 1.908 722 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 722 A C 2.237 179.850 177.584 0.048 0.000 1.181 722 A CA 1.800 53.910 52.037 0.121 0.000 0.627 722 A CB -0.484 18.616 19.000 0.167 0.000 0.818 722 A HN 0.406 nan 8.150 nan 0.000 0.445 723 R N -0.697 119.818 120.500 0.024 0.000 2.066 723 R HA -0.007 4.331 4.340 -0.002 0.000 0.232 723 R C 2.061 178.402 176.300 0.070 0.000 1.131 723 R CA 1.571 57.686 56.100 0.026 0.000 0.955 723 R CB -0.482 29.826 30.300 0.013 0.000 0.851 723 R HN 0.575 nan 8.270 nan 0.000 0.432 724 I N 1.060 121.663 120.570 0.055 0.000 2.179 724 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 724 I C 1.569 177.727 176.117 0.068 0.000 1.088 724 I CA 1.299 62.636 61.300 0.061 0.000 1.357 724 I CB -0.311 37.713 38.000 0.041 0.000 1.051 724 I HN 0.124 nan 8.210 nan 0.000 0.409 725 D N 1.013 121.440 120.400 0.045 0.000 2.117 725 D HA -0.119 4.519 4.640 -0.002 0.000 0.198 725 D C 2.272 178.628 176.300 0.095 0.000 0.982 725 D CA 1.525 55.548 54.000 0.039 0.000 0.828 725 D CB -0.216 40.578 40.800 -0.011 0.000 0.967 725 D HN 0.345 nan 8.370 nan 0.000 0.464 726 A N 1.115 124.013 122.820 0.131 0.000 1.902 726 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 726 A C 2.182 180.022 177.584 0.427 0.000 1.181 726 A CA 1.174 53.356 52.037 0.243 0.000 0.623 726 A CB -0.393 18.700 19.000 0.155 0.000 0.818 726 A HN 0.112 nan 8.150 nan 0.000 0.443 727 R N -0.697 120.034 120.500 0.384 0.000 2.081 727 R HA -0.030 4.309 4.340 -0.002 0.000 0.235 727 R C 1.981 178.369 176.300 0.146 0.000 1.131 727 R CA 1.595 57.887 56.100 0.320 0.000 0.960 727 R CB -0.460 29.988 30.300 0.246 0.000 0.856 727 R HN 0.562 nan 8.270 nan 0.000 0.436 728 I N 0.825 121.462 120.570 0.112 0.000 2.252 728 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 728 I C 1.489 177.634 176.117 0.047 0.000 1.102 728 I CA 1.201 62.531 61.300 0.049 0.000 1.385 728 I CB -0.187 37.835 38.000 0.037 0.000 1.064 728 I HN 0.066 nan 8.210 nan 0.000 0.414 729 D N 0.304 120.760 120.400 0.093 0.000 2.183 729 D HA -0.166 4.472 4.640 -0.002 0.000 0.203 729 D C 1.858 178.238 176.300 0.134 0.000 0.969 729 D CA 1.042 55.097 54.000 0.092 0.000 0.842 729 D CB -0.197 40.660 40.800 0.096 0.000 0.957 729 D HN 0.202 nan 8.370 nan 0.000 0.484 730 F N 2.011 121.946 119.950 -0.025 0.000 2.113 730 F HA -0.075 4.450 4.527 -0.003 0.000 0.297 730 F C 2.220 177.933 175.800 -0.145 0.000 1.103 730 F CA 1.287 59.216 58.000 -0.118 0.000 1.248 730 F CB -0.402 38.386 39.000 -0.355 0.000 0.999 730 F HN -0.095 nan 8.300 nan 0.000 0.475 731 E N -0.139 119.899 120.200 -0.269 0.000 2.097 731 E HA -0.270 4.078 4.350 -0.002 0.000 0.196 731 E C 2.037 178.512 176.600 -0.209 0.000 1.000 731 E CA 1.910 58.129 56.400 -0.302 0.000 0.804 731 E CB -0.315 29.290 29.700 -0.159 0.000 0.740 731 E HN 0.472 nan 8.360 nan 0.000 0.454 732 S N -1.593 114.041 115.700 -0.111 0.000 2.528 732 S HA 0.191 4.659 4.470 -0.002 0.000 0.219 732 S C 1.499 176.063 174.600 -0.061 0.000 0.985 732 S CA 0.665 58.823 58.200 -0.070 0.000 0.914 732 S CB 0.597 63.778 63.200 -0.032 0.000 0.776 732 S HN 0.552 nan 8.310 nan 0.000 0.526 733 G N 1.716 110.477 108.800 -0.065 0.000 2.175 733 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 733 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 733 G C 0.973 175.886 174.900 0.022 0.000 0.982 733 G CA 0.256 45.338 45.100 -0.031 0.000 0.641 733 G HN 0.502 nan 8.290 nan 0.000 0.527 734 R N 0.029 120.548 120.500 0.032 0.000 2.148 734 R HA 0.183 4.521 4.340 -0.002 0.000 0.227 734 R C 1.618 177.957 176.300 0.065 0.000 1.103 734 R CA 1.534 57.657 56.100 0.038 0.000 0.983 734 R CB -0.153 30.164 30.300 0.029 0.000 0.874 734 R HN 0.778 nan 8.270 nan 0.000 0.451 735 I N -2.350 118.293 120.570 0.121 0.000 2.892 735 I HA 0.534 4.702 4.170 -0.002 0.000 0.306 735 I C -0.737 175.517 176.117 0.229 0.000 1.078 735 I CA -1.408 59.978 61.300 0.144 0.000 1.032 735 I CB 2.067 40.148 38.000 0.135 0.000 1.229 735 I HN -0.398 nan 8.210 nan 0.000 0.435 736 K N 2.068 122.567 120.400 0.164 0.000 2.132 736 K HA 0.354 4.673 4.320 -0.002 0.000 0.241 736 K C 0.676 177.339 176.600 0.105 0.000 1.000 736 K CA -0.488 55.914 56.287 0.193 0.000 0.911 736 K CB 1.455 34.017 32.500 0.104 0.000 1.093 736 K HN 0.720 nan 8.250 nan 0.000 0.460 737 K N 0.481 120.960 120.400 0.132 0.000 2.103 737 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 737 K C 0.975 177.504 176.600 -0.118 0.000 1.048 737 K CA 1.980 58.164 56.287 -0.172 0.000 0.930 737 K CB -0.203 32.356 32.500 0.098 0.000 0.716 737 K HN 0.495 nan 8.250 nan 0.000 0.444 738 E N 1.040 121.225 120.200 -0.025 0.000 2.110 738 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 738 E C 1.981 178.555 176.600 -0.043 0.000 0.988 738 E CA 1.581 57.966 56.400 -0.025 0.000 0.804 738 E CB -0.123 29.574 29.700 -0.004 0.000 0.745 738 E HN 0.559 nan 8.360 nan 0.000 0.458 739 E N -0.405 119.778 120.200 -0.029 0.000 2.047 739 E HA -0.143 4.205 4.350 -0.002 0.000 0.191 739 E C 1.764 178.330 176.600 -0.057 0.000 0.987 739 E CA 0.729 57.112 56.400 -0.028 0.000 0.799 739 E CB -0.184 29.521 29.700 0.009 0.000 0.752 739 E HN 0.219 nan 8.360 nan 0.000 0.449 740 F N 1.911 121.698 119.950 -0.272 0.000 2.069 740 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 740 F C 2.643 178.288 175.800 -0.258 0.000 1.113 740 F CA 2.267 60.056 58.000 -0.352 0.000 1.214 740 F CB -0.878 37.599 39.000 -0.873 0.000 0.978 740 F HN 0.019 nan 8.300 nan 0.000 0.474 741 T N -1.940 112.458 114.554 -0.260 0.000 2.720 741 T HA -0.307 4.041 4.350 -0.002 0.000 0.268 741 T C 1.905 176.455 174.700 -0.250 0.000 1.037 741 T CA 1.710 63.645 62.100 -0.276 0.000 1.144 741 T CB -0.932 67.879 68.868 -0.095 0.000 0.864 741 T HN 0.610 nan 8.240 nan 0.000 0.444 742 E N 0.587 120.685 120.200 -0.171 0.000 2.106 742 E HA -0.006 4.343 4.350 -0.002 0.000 0.192 742 E C 0.883 177.397 176.600 -0.144 0.000 0.984 742 E CA 0.243 56.567 56.400 -0.126 0.000 0.806 742 E CB -0.279 29.374 29.700 -0.079 0.000 0.750 742 E HN 0.634 nan 8.360 nan 0.000 0.458 746 I N 2.075 122.595 120.570 -0.083 0.000 2.179 746 I HA -0.323 3.845 4.170 -0.002 0.000 0.242 746 I C 2.354 178.442 176.117 -0.049 0.000 1.088 746 I CA 1.470 62.737 61.300 -0.054 0.000 1.357 746 I CB -0.430 37.546 38.000 -0.040 0.000 1.051 746 I HN 0.233 nan 8.210 nan 0.000 0.409 747 C N 0.632 119.895 119.300 -0.062 0.000 2.413 747 C HA -0.182 4.276 4.460 -0.002 0.000 0.276 747 C C 3.338 178.297 174.990 -0.051 0.000 1.248 747 C CA 1.584 60.569 59.018 -0.056 0.000 1.742 747 C CB -1.223 26.477 27.740 -0.067 0.000 2.017 747 C HN 0.680 nan 8.230 nan 0.000 0.481 748 S N -0.067 115.598 115.700 -0.058 0.000 2.402 748 S HA -0.151 4.318 4.470 -0.002 0.000 0.229 748 S C 1.537 176.115 174.600 -0.037 0.000 1.021 748 S CA 2.017 60.190 58.200 -0.046 0.000 0.974 748 S CB -0.867 62.303 63.200 -0.049 0.000 0.800 748 S HN 0.622 nan 8.310 nan 0.000 0.484 749 T N 2.803 117.335 114.554 -0.038 0.000 2.737 749 T HA 0.141 4.490 4.350 -0.002 0.000 0.265 749 T C 1.711 176.396 174.700 -0.026 0.000 1.038 749 T CA 1.462 63.544 62.100 -0.029 0.000 1.144 749 T CB -0.466 68.384 68.868 -0.029 0.000 0.866 749 T HN 0.394 nan 8.240 nan 0.000 0.434 750 I N 1.001 121.555 120.570 -0.028 0.000 2.226 750 I HA -0.151 4.017 4.170 -0.002 0.000 0.245 750 I C 2.740 178.841 176.117 -0.026 0.000 1.100 750 I CA 1.185 62.469 61.300 -0.026 0.000 1.374 750 I CB -0.333 37.648 38.000 -0.031 0.000 1.057 750 I HN 0.213 nan 8.210 nan 0.000 0.413 751 E N 0.533 120.716 120.200 -0.028 0.000 2.110 751 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 751 E C 2.013 178.601 176.600 -0.019 0.000 0.988 751 E CA 1.183 57.568 56.400 -0.024 0.000 0.804 751 E CB -0.186 29.500 29.700 -0.024 0.000 0.745 751 E HN 0.546 nan 8.360 nan 0.000 0.458 752 E N 0.606 120.794 120.200 -0.020 0.000 2.058 752 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 752 E C 2.179 178.770 176.600 -0.015 0.000 0.997 752 E CA 0.696 57.086 56.400 -0.016 0.000 0.801 752 E CB -0.015 29.674 29.700 -0.017 0.000 0.746 752 E HN 0.172 nan 8.360 nan 0.000 0.450 753 L N 0.185 121.399 121.223 -0.016 0.000 2.456 753 L HA -0.100 4.238 4.340 -0.002 0.000 0.224 753 L C 2.397 179.258 176.870 -0.015 0.000 1.148 753 L CA 0.585 55.416 54.840 -0.015 0.000 0.825 753 L CB -0.188 41.861 42.059 -0.015 0.000 0.937 753 L HN 0.065 nan 8.230 nan 0.000 0.450 754 R N -0.180 120.310 120.500 -0.016 0.000 2.062 754 R HA -0.041 4.298 4.340 -0.002 0.000 0.226 754 R C 2.300 178.593 176.300 -0.012 0.000 1.125 754 R CA 0.712 56.803 56.100 -0.014 0.000 0.966 754 R CB -0.195 30.096 30.300 -0.015 0.000 0.861 754 R HN 0.085 nan 8.270 nan 0.000 0.433 755 R N 0.724 121.218 120.500 -0.012 0.000 2.200 755 R HA -0.082 4.257 4.340 -0.002 0.000 0.234 755 R C 1.123 177.418 176.300 -0.009 0.000 1.127 755 R CA 1.074 57.168 56.100 -0.010 0.000 0.989 755 R CB -0.022 30.272 30.300 -0.009 0.000 0.869 755 R HN 0.204 nan 8.270 nan 0.000 0.459 756 Q N 0.300 120.095 119.800 -0.010 0.000 2.302 756 Q HA 0.173 4.512 4.340 -0.002 0.000 0.332 756 Q C -1.104 174.890 176.000 -0.010 0.000 0.913 756 Q CA -0.152 55.645 55.803 -0.009 0.000 1.098 756 Q CB 0.037 28.769 28.738 -0.009 0.000 1.236 756 Q HN 0.034 nan 8.270 nan 0.000 0.436 757 K N 0.000 120.394 120.400 -0.010 0.000 2.780 757 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 757 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 757 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 757 K HN 0.000 nan 8.250 nan 0.000 0.543