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 2ztt_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 0.000 176.323 176.300 0.038 0.000 0.000 685 D CA 0.000 54.017 54.000 0.028 0.000 0.000 685 D CB 0.000 40.813 40.800 0.022 0.000 0.000 686 E N 0.991 121.218 120.200 0.044 0.000 2.296 686 E HA 0.166 4.350 4.350 -0.277 0.000 0.196 686 E C 0.389 177.047 176.600 0.096 0.000 1.143 686 E CA 0.323 56.764 56.400 0.068 0.000 1.145 686 E CB 0.146 29.877 29.700 0.052 0.000 1.215 686 E HN 0.527 nan 8.360 nan 0.000 0.447 690 Q N 1.745 121.566 119.800 0.035 0.000 2.152 690 Q HA -0.180 3.994 4.340 -0.277 0.000 0.206 690 Q C 2.188 178.141 176.000 -0.078 0.000 0.985 690 Q CA 2.425 58.208 55.803 -0.033 0.000 0.863 690 Q CB -0.290 28.470 28.738 0.037 0.000 0.904 690 Q HN 0.527 nan 8.270 nan 0.000 0.422 691 R N -1.331 119.138 120.500 -0.051 0.000 2.075 691 R HA -0.099 4.075 4.340 -0.277 0.000 0.232 691 R C 2.219 178.494 176.300 -0.043 0.000 1.126 691 R CA 1.527 57.609 56.100 -0.030 0.000 0.963 691 R CB -0.407 29.890 30.300 -0.004 0.000 0.858 691 R HN 0.399 nan 8.270 nan 0.000 0.435 692 C N -0.376 118.865 119.300 -0.099 0.000 2.425 692 C HA -0.113 4.181 4.460 -0.277 0.000 0.277 692 C C 2.894 177.818 174.990 -0.110 0.000 1.280 692 C CA 0.172 59.131 59.018 -0.099 0.000 1.744 692 C CB -1.052 26.594 27.740 -0.157 0.000 1.989 692 C HN 0.662 nan 8.230 nan 0.000 0.491 693 C N 1.059 120.188 119.300 -0.285 0.000 2.436 693 C HA -0.098 4.196 4.460 -0.277 0.000 0.277 693 C C 2.655 177.665 174.990 0.033 0.000 1.241 693 C CA 1.219 60.125 59.018 -0.187 0.000 1.721 693 C CB -1.487 26.092 27.740 -0.268 0.000 2.043 693 C HN 0.634 nan 8.230 nan 0.000 0.472 694 N N 1.144 119.845 118.700 0.002 0.000 2.037 694 N HA -0.163 4.411 4.740 -0.277 0.000 0.196 694 N C 1.432 176.985 175.510 0.071 0.000 1.034 694 N CA 1.322 54.394 53.050 0.037 0.000 0.861 694 N CB -0.869 37.625 38.487 0.011 0.000 1.039 694 N HN 0.406 nan 8.380 nan 0.000 0.427 695 L N 0.020 121.296 121.223 0.089 0.000 2.131 695 L HA -0.014 4.160 4.340 -0.277 0.000 0.210 695 L C 2.017 179.040 176.870 0.255 0.000 1.092 695 L CA 1.232 56.151 54.840 0.131 0.000 0.759 695 L CB -0.738 41.409 42.059 0.147 0.000 0.903 695 L HN 0.057 nan 8.230 nan 0.000 0.435 696 F N 0.541 120.577 119.950 0.143 0.000 2.171 696 F HA -0.182 4.193 4.527 -0.253 0.000 0.300 696 F C 2.325 178.287 175.800 0.271 0.000 1.090 696 F CA 1.681 59.833 58.000 0.252 0.000 1.293 696 F CB -0.141 38.946 39.000 0.145 0.000 1.013 696 F HN 0.194 nan 8.300 nan 0.000 0.486 697 E N 0.541 120.904 120.200 0.271 0.000 2.153 697 E HA -0.215 3.969 4.350 -0.277 0.000 0.194 697 E C 2.012 178.584 176.600 -0.048 0.000 0.988 697 E CA 1.125 57.607 56.400 0.138 0.000 0.811 697 E CB -0.483 29.288 29.700 0.120 0.000 0.746 697 E HN 0.526 nan 8.360 nan 0.000 0.466 698 K N -0.166 120.154 120.400 -0.133 0.000 2.283 698 K HA -0.051 4.103 4.320 -0.277 0.000 0.202 698 K C 1.880 178.108 176.600 -0.621 0.000 1.048 698 K CA 0.805 56.883 56.287 -0.348 0.000 0.948 698 K CB -0.105 32.154 32.500 -0.403 0.000 0.742 698 K HN 0.092 nan 8.250 nan 0.000 0.458 699 F N -0.394 119.296 119.950 -0.433 0.000 2.262 699 F HA 0.070 4.554 4.527 -0.073 0.000 0.292 699 F C 0.689 175.788 175.800 -1.168 0.000 1.081 699 F CA 0.419 57.928 58.000 -0.819 0.000 1.355 699 F CB 0.191 38.629 39.000 -0.936 0.000 1.069 699 F HN -0.182 nan 8.300 nan 0.000 0.506 700 F N 1.819 121.625 119.950 -0.241 0.000 2.453 700 F HA 0.380 4.762 4.527 -0.242 0.000 0.358 700 F C -2.506 173.259 175.800 -0.057 0.000 1.129 700 F CA -3.082 54.813 58.000 -0.176 0.000 1.200 700 F CB -0.188 38.665 39.000 -0.246 0.000 1.431 700 F HN -0.277 nan 8.300 nan 0.000 0.503 701 P HA 0.119 nan 4.420 nan 0.000 0.274 701 P C 0.636 178.007 177.300 0.118 0.000 1.231 701 P CA -0.054 63.089 63.100 0.072 0.000 0.790 701 P CB 1.400 33.111 31.700 0.020 0.000 0.951 702 S N 1.105 116.871 115.700 0.110 0.000 2.413 702 S HA -0.191 4.112 4.470 -0.277 0.000 0.237 702 S C 1.480 176.143 174.600 0.106 0.000 1.044 702 S CA 2.088 60.352 58.200 0.107 0.000 1.024 702 S CB -0.953 62.296 63.200 0.082 0.000 0.829 702 S HN 0.758 nan 8.310 nan 0.000 0.475 703 S N -0.158 115.602 115.700 0.099 0.000 2.561 703 S HA 0.419 4.723 4.470 -0.277 0.000 0.245 703 S C 0.200 174.896 174.600 0.160 0.000 1.001 703 S CA -0.571 57.693 58.200 0.106 0.000 1.002 703 S CB 0.292 63.535 63.200 0.073 0.000 0.805 703 S HN 0.197 nan 8.310 nan 0.000 0.458 704 S N 0.743 116.548 115.700 0.174 0.000 2.652 704 S HA 0.566 4.870 4.470 -0.277 0.000 0.270 704 S C 0.365 175.134 174.600 0.282 0.000 1.243 704 S CA -0.600 57.731 58.200 0.219 0.000 0.999 704 S CB 0.494 63.755 63.200 0.103 0.000 0.973 704 S HN 0.643 nan 8.310 nan 0.000 0.544 705 Y N -0.051 120.293 120.300 0.074 0.000 2.425 705 Y HA 0.518 4.901 4.550 -0.278 0.000 0.261 705 Y C 0.523 176.467 175.900 0.074 0.000 1.084 705 Y CA -0.702 57.435 58.100 0.063 0.000 1.248 705 Y CB 0.024 38.511 38.460 0.045 0.000 1.270 705 Y HN 0.308 nan 8.280 nan 0.000 0.524 706 R N 3.156 123.273 120.500 -0.638 0.000 2.325 706 R HA 0.250 4.424 4.340 -0.277 0.000 0.323 706 R C -0.598 175.690 176.300 -0.020 0.000 1.177 706 R CA -0.352 55.554 56.100 -0.324 0.000 1.018 706 R CB 0.207 30.275 30.300 -0.387 0.000 1.070 706 R HN 0.037 nan 8.270 nan 0.000 0.495 707 R N 3.080 123.570 120.500 -0.017 0.000 2.404 707 R HA 0.339 4.513 4.340 -0.277 0.000 0.291 707 R C -2.002 174.188 176.300 -0.183 0.000 1.025 707 R CA -2.484 53.584 56.100 -0.053 0.000 0.991 707 R CB 0.156 30.439 30.300 -0.027 0.000 1.053 707 R HN 0.424 nan 8.270 nan 0.000 0.479 708 P HA 0.039 nan 4.420 nan 0.000 0.274 708 P C -0.106 177.058 177.300 -0.227 0.000 1.231 708 P CA -0.478 62.271 63.100 -0.585 0.000 0.790 708 P CB 0.781 31.873 31.700 -1.013 0.000 0.951 709 V N 2.415 122.255 119.914 -0.124 0.000 2.540 709 V HA 0.168 4.121 4.120 -0.277 0.000 0.297 709 V C 1.662 177.722 176.094 -0.057 0.000 1.024 709 V CA 1.010 63.272 62.300 -0.064 0.000 1.105 709 V CB 0.227 32.033 31.823 -0.030 0.000 0.938 709 V HN 0.811 nan 8.190 nan 0.000 0.482 710 G N 5.617 114.389 108.800 -0.047 0.000 2.422 710 G HA2 -0.228 3.566 3.960 -0.277 0.000 0.218 710 G HA3 -0.228 3.566 3.960 -0.277 0.000 0.218 710 G C 1.159 176.039 174.900 -0.034 0.000 1.146 710 G CA 1.188 46.263 45.100 -0.042 0.000 0.769 710 G HN 1.184 nan 8.290 nan 0.000 0.547 711 I N -0.791 119.764 120.570 -0.025 0.000 3.564 711 I HA 0.305 4.309 4.170 -0.277 0.000 0.294 711 I C 1.022 177.130 176.117 -0.015 0.000 1.289 711 I CA -0.149 61.139 61.300 -0.019 0.000 1.325 711 I CB 0.106 38.098 38.000 -0.014 0.000 1.039 711 I HN 0.018 nan 8.210 nan 0.000 0.474 712 S N 1.252 116.944 115.700 -0.014 0.000 2.584 712 S HA 0.352 4.655 4.470 -0.277 0.000 0.273 712 S C 0.657 175.258 174.600 0.002 0.000 1.311 712 S CA -0.135 58.063 58.200 -0.002 0.000 1.034 712 S CB 0.614 63.816 63.200 0.005 0.000 0.939 712 S HN 0.639 nan 8.310 nan 0.000 0.513 716 E N 2.122 122.327 120.200 0.009 0.000 2.152 716 E HA 0.301 4.485 4.350 -0.277 0.000 0.192 716 E C 1.193 177.801 176.600 0.013 0.000 0.983 716 E CA 0.955 57.353 56.400 -0.003 0.000 0.818 716 E CB -0.210 29.492 29.700 0.003 0.000 0.758 716 E HN 0.790 nan 8.360 nan 0.000 0.467 720 S N 0.958 116.615 115.700 -0.072 0.000 2.355 720 S HA -0.229 4.075 4.470 -0.277 0.000 0.222 720 S C 1.928 176.525 174.600 -0.004 0.000 1.031 720 S CA 2.404 60.596 58.200 -0.014 0.000 0.993 720 S CB -0.132 63.082 63.200 0.023 0.000 0.859 720 S HN 0.481 nan 8.310 nan 0.000 0.453 721 R N 1.497 121.995 120.500 -0.004 0.000 2.105 721 R HA 0.106 4.280 4.340 -0.277 0.000 0.239 721 R C 2.236 178.524 176.300 -0.019 0.000 1.135 721 R CA 1.748 57.826 56.100 -0.038 0.000 0.967 721 R CB -1.194 28.974 30.300 -0.219 0.000 0.861 721 R HN 0.481 nan 8.270 nan 0.000 0.442 722 A N 0.183 122.993 122.820 -0.017 0.000 1.933 722 A HA -0.135 4.019 4.320 -0.277 0.000 0.218 722 A C 2.196 179.787 177.584 0.012 0.000 1.175 722 A CA 1.573 53.645 52.037 0.058 0.000 0.628 722 A CB -0.417 18.620 19.000 0.062 0.000 0.814 722 A HN 0.373 nan 8.150 nan 0.000 0.444 723 R N -0.436 120.058 120.500 -0.010 0.000 2.066 723 R HA -0.032 4.142 4.340 -0.277 0.000 0.232 723 R C 1.959 178.294 176.300 0.057 0.000 1.131 723 R CA 1.588 57.692 56.100 0.006 0.000 0.955 723 R CB -0.290 30.011 30.300 0.002 0.000 0.851 723 R HN 0.507 nan 8.270 nan 0.000 0.432 724 I N 0.889 121.486 120.570 0.045 0.000 2.286 724 I HA -0.196 3.807 4.170 -0.277 0.000 0.245 724 I C 1.226 177.383 176.117 0.067 0.000 1.104 724 I CA 1.293 62.627 61.300 0.057 0.000 1.397 724 I CB -0.844 37.178 38.000 0.036 0.000 1.072 724 I HN 0.123 nan 8.210 nan 0.000 0.417 725 D N 1.430 121.857 120.400 0.045 0.000 2.178 725 D HA -0.092 4.382 4.640 -0.277 0.000 0.201 725 D C 2.244 178.604 176.300 0.100 0.000 0.980 725 D CA 1.354 55.383 54.000 0.049 0.000 0.842 725 D CB 0.065 40.871 40.800 0.011 0.000 0.948 725 D HN 0.309 nan 8.370 nan 0.000 0.472 726 A N 0.542 123.438 122.820 0.127 0.000 1.929 726 A HA -0.098 4.056 4.320 -0.277 0.000 0.216 726 A C 2.179 180.023 177.584 0.433 0.000 1.176 726 A CA 0.952 53.126 52.037 0.228 0.000 0.628 726 A CB -0.218 18.822 19.000 0.068 0.000 0.816 726 A HN 0.024 nan 8.150 nan 0.000 0.444 727 R N 0.157 120.886 120.500 0.382 0.000 2.080 727 R HA -0.061 4.112 4.340 -0.277 0.000 0.236 727 R C 1.933 178.337 176.300 0.174 0.000 1.137 727 R CA 1.832 58.108 56.100 0.293 0.000 0.943 727 R CB -0.638 29.786 30.300 0.207 0.000 0.846 727 R HN 0.613 nan 8.270 nan 0.000 0.431 728 I N 0.740 121.388 120.570 0.131 0.000 2.127 728 I HA -0.320 3.684 4.170 -0.277 0.000 0.241 728 I C 1.504 177.676 176.117 0.092 0.000 1.075 728 I CA 1.485 62.836 61.300 0.085 0.000 1.334 728 I CB -0.472 37.568 38.000 0.066 0.000 1.040 728 I HN 0.202 nan 8.210 nan 0.000 0.405 729 D N 0.406 120.882 120.400 0.127 0.000 2.178 729 D HA -0.186 4.288 4.640 -0.277 0.000 0.201 729 D C 1.946 178.353 176.300 0.178 0.000 0.980 729 D CA 1.256 55.333 54.000 0.128 0.000 0.842 729 D CB -0.195 40.683 40.800 0.129 0.000 0.948 729 D HN 0.232 nan 8.370 nan 0.000 0.472 730 F N 1.992 121.951 119.950 0.014 0.000 2.206 730 F HA -0.035 4.325 4.527 -0.278 0.000 0.298 730 F C 2.133 177.872 175.800 -0.102 0.000 1.090 730 F CA 0.948 58.904 58.000 -0.072 0.000 1.323 730 F CB -0.146 38.691 39.000 -0.272 0.000 1.028 730 F HN -0.110 nan 8.300 nan 0.000 0.492 731 E N -0.368 119.766 120.200 -0.110 0.000 2.031 731 E HA -0.222 3.961 4.350 -0.277 0.000 0.193 731 E C 2.238 178.767 176.600 -0.118 0.000 0.994 731 E CA 1.808 58.103 56.400 -0.175 0.000 0.800 731 E CB -0.430 29.219 29.700 -0.086 0.000 0.752 731 E HN 0.389 nan 8.360 nan 0.000 0.447 732 S N -0.382 115.293 115.700 -0.041 0.000 2.547 732 S HA -0.014 4.290 4.470 -0.277 0.000 0.235 732 S C 1.628 176.213 174.600 -0.025 0.000 0.980 732 S CA 0.798 58.983 58.200 -0.024 0.000 0.941 732 S CB -0.141 63.062 63.200 0.005 0.000 0.763 732 S HN 0.466 nan 8.310 nan 0.000 0.532 733 G N 1.414 110.193 108.800 -0.034 0.000 2.155 733 G HA2 -0.378 3.416 3.960 -0.277 0.000 0.257 733 G HA3 -0.378 3.416 3.960 -0.277 0.000 0.257 733 G C 0.776 175.699 174.900 0.039 0.000 0.983 733 G CA 0.541 45.635 45.100 -0.010 0.000 0.676 733 G HN 0.592 nan 8.290 nan 0.000 0.528 734 R N 0.125 120.657 120.500 0.054 0.000 2.105 734 R HA 0.122 4.295 4.340 -0.277 0.000 0.239 734 R C 1.612 177.963 176.300 0.084 0.000 1.135 734 R CA 1.766 57.901 56.100 0.059 0.000 0.967 734 R CB -0.191 30.142 30.300 0.055 0.000 0.861 734 R HN 0.869 nan 8.270 nan 0.000 0.442 735 I N -2.718 117.939 120.570 0.144 0.000 3.002 735 I HA 0.551 4.555 4.170 -0.277 0.000 0.310 735 I C -0.885 175.391 176.117 0.265 0.000 1.087 735 I CA -1.337 60.061 61.300 0.163 0.000 1.017 735 I CB 2.000 40.088 38.000 0.147 0.000 1.226 735 I HN -0.334 nan 8.210 nan 0.000 0.443 736 K N 1.628 122.148 120.400 0.201 0.000 2.267 736 K HA 0.412 4.566 4.320 -0.277 0.000 0.236 736 K C 0.685 177.393 176.600 0.180 0.000 1.030 736 K CA -0.528 55.906 56.287 0.246 0.000 0.930 736 K CB 1.230 33.812 32.500 0.135 0.000 1.182 736 K HN 0.727 nan 8.250 nan 0.000 0.474 737 K N 0.122 120.650 120.400 0.214 0.000 2.063 737 K HA -0.178 3.976 4.320 -0.277 0.000 0.208 737 K C 1.020 177.610 176.600 -0.016 0.000 1.048 737 K CA 1.898 58.192 56.287 0.012 0.000 0.928 737 K CB -0.070 32.521 32.500 0.152 0.000 0.713 737 K HN 0.379 nan 8.250 nan 0.000 0.442 738 E N 1.126 121.338 120.200 0.021 0.000 2.047 738 E HA -0.189 3.995 4.350 -0.277 0.000 0.191 738 E C 2.041 178.628 176.600 -0.022 0.000 0.987 738 E CA 1.652 58.053 56.400 0.003 0.000 0.799 738 E CB -0.156 29.552 29.700 0.013 0.000 0.752 738 E HN 0.595 nan 8.360 nan 0.000 0.449 739 E N -0.256 119.939 120.200 -0.008 0.000 2.118 739 E HA -0.224 3.960 4.350 -0.277 0.000 0.195 739 E C 1.729 178.292 176.600 -0.062 0.000 0.992 739 E CA 1.063 57.450 56.400 -0.021 0.000 0.804 739 E CB -0.224 29.485 29.700 0.014 0.000 0.741 739 E HN 0.298 nan 8.360 nan 0.000 0.458 740 F N 0.607 120.398 119.950 -0.265 0.000 2.186 740 F HA -0.106 4.254 4.527 -0.278 0.000 0.299 740 F C 2.157 177.799 175.800 -0.264 0.000 1.090 740 F CA 1.720 59.491 58.000 -0.382 0.000 1.307 740 F CB -0.456 37.972 39.000 -0.954 0.000 1.019 740 F HN -0.035 nan 8.300 nan 0.000 0.489 741 T N -0.290 114.123 114.554 -0.235 0.000 2.812 741 T HA -0.194 3.990 4.350 -0.277 0.000 0.264 741 T C 1.822 176.389 174.700 -0.222 0.000 1.042 741 T CA 1.564 63.539 62.100 -0.209 0.000 1.140 741 T CB -0.299 68.536 68.868 -0.054 0.000 0.870 741 T HN 0.412 nan 8.240 nan 0.000 0.445 742 E N -0.041 120.060 120.200 -0.166 0.000 2.150 742 E HA -0.014 4.169 4.350 -0.277 0.000 0.193 742 E C 0.717 177.222 176.600 -0.158 0.000 0.985 742 E CA 0.376 56.698 56.400 -0.129 0.000 0.814 742 E CB 0.003 29.652 29.700 -0.086 0.000 0.752 742 E HN 0.450 nan 8.360 nan 0.000 0.466 746 I N 1.314 121.832 120.570 -0.088 0.000 2.315 746 I HA -0.283 3.721 4.170 -0.277 0.000 0.248 746 I C 2.035 178.116 176.117 -0.060 0.000 1.117 746 I CA 1.104 62.367 61.300 -0.062 0.000 1.404 746 I CB -0.226 37.743 38.000 -0.051 0.000 1.071 746 I HN 0.292 nan 8.210 nan 0.000 0.419 747 C N 0.560 119.812 119.300 -0.080 0.000 2.429 747 C HA -0.147 4.146 4.460 -0.277 0.000 0.277 747 C C 3.335 178.288 174.990 -0.061 0.000 1.262 747 C CA 1.520 60.493 59.018 -0.075 0.000 1.733 747 C CB -1.019 26.665 27.740 -0.093 0.000 2.010 747 C HN 0.651 nan 8.230 nan 0.000 0.483 748 S N 0.176 115.839 115.700 -0.062 0.000 2.368 748 S HA -0.161 4.143 4.470 -0.277 0.000 0.224 748 S C 1.599 176.177 174.600 -0.036 0.000 1.029 748 S CA 2.068 60.241 58.200 -0.046 0.000 0.988 748 S CB -1.045 62.128 63.200 -0.045 0.000 0.838 748 S HN 0.594 nan 8.310 nan 0.000 0.462 749 T N 3.078 117.609 114.554 -0.038 0.000 2.665 749 T HA -0.023 4.161 4.350 -0.277 0.000 0.268 749 T C 1.711 176.395 174.700 -0.027 0.000 1.035 749 T CA 1.833 63.916 62.100 -0.029 0.000 1.151 749 T CB -0.613 68.238 68.868 -0.029 0.000 0.862 749 T HN 0.419 nan 8.240 nan 0.000 0.438 750 I N 0.917 121.468 120.570 -0.032 0.000 2.163 750 I HA -0.160 3.844 4.170 -0.277 0.000 0.243 750 I C 2.727 178.827 176.117 -0.027 0.000 1.085 750 I CA 1.200 62.482 61.300 -0.030 0.000 1.347 750 I CB -0.360 37.616 38.000 -0.040 0.000 1.044 750 I HN 0.179 nan 8.210 nan 0.000 0.408 751 E N 0.691 120.873 120.200 -0.030 0.000 2.118 751 E HA -0.240 3.944 4.350 -0.277 0.000 0.195 751 E C 2.030 178.619 176.600 -0.018 0.000 0.992 751 E CA 1.171 57.556 56.400 -0.024 0.000 0.804 751 E CB -0.220 29.465 29.700 -0.025 0.000 0.741 751 E HN 0.588 nan 8.360 nan 0.000 0.458 752 E N 0.495 120.685 120.200 -0.017 0.000 2.047 752 E HA -0.115 4.069 4.350 -0.277 0.000 0.191 752 E C 2.322 178.916 176.600 -0.011 0.000 0.987 752 E CA 0.579 56.971 56.400 -0.013 0.000 0.799 752 E CB -0.111 29.580 29.700 -0.014 0.000 0.752 752 E HN 0.215 nan 8.360 nan 0.000 0.449 753 L N 0.598 121.814 121.223 -0.011 0.000 2.187 753 L HA -0.189 3.984 4.340 -0.277 0.000 0.213 753 L C 2.413 179.279 176.870 -0.006 0.000 1.100 753 L CA 1.104 55.940 54.840 -0.008 0.000 0.765 753 L CB -0.363 41.691 42.059 -0.008 0.000 0.904 753 L HN 0.066 nan 8.230 nan 0.000 0.437 754 R N 0.005 120.500 120.500 -0.008 0.000 2.066 754 R HA 0.017 4.190 4.340 -0.277 0.000 0.224 754 R C 1.147 177.444 176.300 -0.005 0.000 1.122 754 R CA 0.506 56.602 56.100 -0.006 0.000 0.974 754 R CB -0.223 30.072 30.300 -0.008 0.000 0.871 754 R HN 0.180 nan 8.270 nan 0.000 0.435 755 R N 1.836 122.332 120.500 -0.007 0.000 4.556 755 R HA 0.134 4.307 4.340 -0.277 0.000 0.197 755 R C -0.553 175.744 176.300 -0.005 0.000 1.791 755 R CA 0.096 56.192 56.100 -0.006 0.000 1.526 755 R CB 0.016 30.312 30.300 -0.006 0.000 1.410 755 R HN 0.229 nan 8.270 nan 0.000 0.826 756 Q N 0.621 120.418 119.800 -0.004 0.000 2.849 756 Q HA 0.074 4.248 4.340 -0.277 0.000 0.267 756 Q C -1.218 174.780 176.000 -0.002 0.000 0.957 756 Q CA -0.870 54.931 55.803 -0.003 0.000 0.856 756 Q CB 1.025 29.760 28.738 -0.004 0.000 1.740 756 Q HN 0.059 nan 8.270 nan 0.000 0.441 757 K N 0.000 120.399 120.400 -0.002 0.000 2.780 757 K HA 0.000 4.154 4.320 -0.277 0.000 0.191 757 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 757 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 757 K HN 0.000 nan 8.250 nan 0.000 0.543