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 2dod_1_A DATA FIRST_RESID 644 DATA SEQUENCE GSSGSSGARE RAIVPLEARM KQFKDMLLER GVSAFSTWEK ELHKIVFDPR DATA SEQUENCE YLLLNPKERK QVFDQYVKTR AEEERRSGPS SG 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 644 G HA2 0.000 nan 3.960 nan 0.000 0.244 644 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 644 G C 0.000 174.905 174.900 0.008 0.000 0.946 644 G CA 0.000 45.104 45.100 0.007 0.000 0.502 645 S N 0.999 116.704 115.700 0.008 0.000 3.486 645 S HA -0.241 4.234 4.470 0.009 0.000 0.371 645 S C -1.099 173.505 174.600 0.008 0.000 1.001 645 S CA 0.268 58.473 58.200 0.008 0.000 1.164 645 S CB 0.042 63.248 63.200 0.010 0.000 0.911 645 S HN 0.021 8.336 8.310 0.008 0.000 0.472 646 S N 0.639 116.343 115.700 0.007 0.000 2.537 646 S HA 0.004 4.477 4.470 0.006 0.000 0.275 646 S C 0.481 175.085 174.600 0.006 0.000 1.272 646 S CA 0.266 58.469 58.200 0.006 0.000 1.050 646 S CB 0.534 63.737 63.200 0.005 0.000 0.961 646 S HN -0.406 7.899 8.310 0.007 0.009 0.496 647 G N 6.346 115.149 108.800 0.005 0.000 3.316 647 G HA2 -0.140 3.823 3.960 0.004 0.000 0.445 647 G HA3 -0.140 3.823 3.960 0.004 0.000 0.445 647 G C -0.962 173.941 174.900 0.005 0.000 1.002 647 G CA -0.538 44.565 45.100 0.005 0.000 0.818 647 G HN 0.161 8.454 8.290 0.005 0.000 0.404 648 S N 2.647 118.350 115.700 0.005 0.000 2.737 648 S HA -0.212 4.262 4.470 0.006 0.000 0.315 648 S C 1.147 175.750 174.600 0.005 0.000 1.236 648 S CA 0.330 58.533 58.200 0.005 0.000 1.093 648 S CB 0.718 63.921 63.200 0.005 0.000 0.832 648 S HN -0.107 8.206 8.310 0.005 0.000 0.507 649 S N 4.387 120.090 115.700 0.005 0.000 2.368 649 S HA -0.230 4.243 4.470 0.005 0.000 0.226 649 S C 0.910 175.512 174.600 0.004 0.000 1.044 649 S CA 2.111 60.314 58.200 0.005 0.000 1.062 649 S CB 0.158 63.361 63.200 0.006 0.000 0.931 649 S HN 0.321 8.634 8.310 0.006 0.000 0.440 650 G N -1.581 107.221 108.800 0.003 0.000 3.669 650 G HA2 -0.168 3.793 3.960 0.002 0.000 0.230 650 G HA3 -0.168 3.793 3.960 0.002 0.000 0.230 650 G C -1.774 173.127 174.900 0.002 0.000 2.671 650 G CA -0.531 44.571 45.100 0.002 0.000 0.975 650 G HN -0.466 7.827 8.290 0.004 0.000 0.448 651 A N -0.151 122.670 122.820 0.003 0.000 2.567 651 A HA -0.093 4.228 4.320 0.002 0.000 0.263 651 A C 0.716 178.300 177.584 0.000 0.000 1.030 651 A CA 0.296 52.334 52.037 0.002 0.000 0.833 651 A CB 0.086 19.088 19.000 0.003 0.000 0.924 651 A HN -0.195 7.957 8.150 0.003 0.000 0.518 652 R N 0.368 120.867 120.500 -0.001 0.000 2.127 652 R HA -0.246 4.093 4.340 -0.002 0.000 0.238 652 R C 0.344 176.642 176.300 -0.002 0.000 1.134 652 R CA 1.212 57.311 56.100 -0.002 0.000 0.975 652 R CB 0.153 30.451 30.300 -0.004 0.000 0.865 652 R HN 0.212 8.482 8.270 -0.001 0.000 0.447 653 E N -1.795 118.404 120.200 -0.002 0.000 2.284 653 E HA 0.100 4.449 4.350 -0.003 0.000 0.255 653 E C -0.795 175.804 176.600 -0.001 0.000 1.052 653 E CA -1.421 54.978 56.400 -0.002 0.000 0.904 653 E CB 1.268 30.966 29.700 -0.003 0.000 1.217 653 E HN -0.161 8.175 8.360 -0.002 0.023 0.438 654 R N -0.149 120.350 120.500 -0.000 0.000 2.048 654 R HA -0.150 4.190 4.340 0.001 0.000 0.224 654 R C 0.760 177.061 176.300 0.002 0.000 1.163 654 R CA 2.006 58.106 56.100 0.001 0.000 0.956 654 R CB 0.333 30.633 30.300 0.000 0.000 0.849 654 R HN 0.143 8.412 8.270 -0.001 0.000 0.435 655 A N -1.652 121.169 122.820 0.002 0.000 2.631 655 A HA 0.240 4.562 4.320 0.004 0.000 0.294 655 A C -1.260 176.326 177.584 0.003 0.000 1.156 655 A CA -0.320 51.719 52.037 0.003 0.000 0.963 655 A CB 0.929 19.931 19.000 0.004 0.000 1.202 655 A HN 0.025 8.175 8.150 0.001 0.000 0.523 656 I N 2.123 122.694 120.570 0.001 0.000 2.411 656 I HA 0.108 4.279 4.170 0.001 0.000 0.284 656 I C -1.254 174.863 176.117 -0.000 0.000 1.012 656 I CA -0.982 60.318 61.300 -0.000 0.000 1.119 656 I CB 2.227 40.225 38.000 -0.004 0.000 1.261 656 I HN -0.567 7.577 8.210 0.001 0.066 0.448 657 V N 4.237 124.152 119.914 0.002 0.000 2.814 657 V HA 0.037 4.160 4.120 0.005 0.000 0.307 657 V C -1.486 174.607 176.094 -0.001 0.000 1.089 657 V CA -1.223 61.079 62.300 0.003 0.000 1.212 657 V CB -0.464 31.364 31.823 0.008 0.000 0.912 657 V HN 0.302 8.494 8.190 0.003 0.000 0.497 658 P HA 0.126 4.543 4.420 -0.005 0.000 0.272 658 P C -0.127 177.170 177.300 -0.004 0.000 1.240 658 P CA -0.909 62.190 63.100 -0.002 0.000 0.791 658 P CB 0.866 32.567 31.700 0.001 0.000 0.978 659 L N 1.633 122.851 121.223 -0.009 0.000 2.012 659 L HA -0.352 3.976 4.340 -0.021 0.000 0.210 659 L C 1.334 178.202 176.870 -0.003 0.000 1.073 659 L CA 3.859 58.691 54.840 -0.014 0.000 0.748 659 L CB -0.369 41.679 42.059 -0.018 0.000 0.891 659 L HN 0.300 8.524 8.230 -0.010 0.000 0.431 660 E N -2.995 117.206 120.200 0.002 0.000 2.160 660 E HA -0.379 3.979 4.350 0.014 0.000 0.195 660 E C 2.218 178.829 176.600 0.019 0.000 0.991 660 E CA 3.324 59.731 56.400 0.011 0.000 0.810 660 E CB -0.874 28.832 29.700 0.010 0.000 0.742 660 E HN 0.563 8.923 8.360 -0.000 0.000 0.466 661 A N -0.540 122.289 122.820 0.015 0.000 1.825 661 A HA -0.191 4.143 4.320 0.024 0.000 0.214 661 A C 1.942 179.543 177.584 0.029 0.000 1.206 661 A CA 3.001 55.050 52.037 0.021 0.000 0.609 661 A CB -0.775 18.235 19.000 0.016 0.000 0.851 661 A HN -0.753 7.277 8.150 0.009 0.125 0.445 662 R N -1.904 118.608 120.500 0.022 0.000 2.096 662 R HA -0.329 4.263 4.340 0.040 -0.228 0.240 662 R C 2.555 178.886 176.300 0.051 0.000 1.139 662 R CA 2.587 58.704 56.100 0.028 0.000 0.952 662 R CB -0.731 29.568 30.300 -0.001 0.000 0.854 662 R HN -0.424 7.853 8.270 0.011 0.000 0.436 663 M N -0.644 118.975 119.600 0.032 0.000 2.106 663 M HA -0.387 4.122 4.480 0.049 0.000 0.259 663 M C 2.270 178.631 176.300 0.101 0.000 1.068 663 M CA 3.855 59.187 55.300 0.054 0.000 1.100 663 M CB -0.327 32.289 32.600 0.027 0.000 1.351 663 M HN 0.315 8.614 8.290 0.013 0.000 0.404 664 K N -1.252 119.192 120.400 0.074 0.000 2.057 664 K HA -0.333 4.033 4.320 0.077 0.000 0.207 664 K C 2.697 179.346 176.600 0.081 0.000 1.049 664 K CA 2.957 59.287 56.287 0.072 0.000 0.931 664 K CB -0.587 31.943 32.500 0.049 0.000 0.714 664 K HN -0.483 7.703 8.250 0.054 0.096 0.440 665 Q N -0.622 119.230 119.800 0.085 0.000 2.002 665 Q HA -0.345 4.027 4.340 0.055 0.000 0.204 665 Q C 2.337 178.397 176.000 0.100 0.000 0.988 665 Q CA 3.009 58.861 55.803 0.082 0.000 0.843 665 Q CB -0.048 28.741 28.738 0.086 0.000 0.908 665 Q HN -0.501 7.737 8.270 0.079 0.080 0.420 666 F N 0.670 120.616 119.950 -0.007 0.000 2.065 666 F HA -0.377 4.142 4.527 -0.015 0.000 0.298 666 F C 1.635 177.418 175.800 -0.029 0.000 1.112 666 F CA 3.409 61.398 58.000 -0.018 0.000 1.212 666 F CB 0.134 39.118 39.000 -0.027 0.000 0.975 666 F HN -0.340 8.124 8.300 0.273 0.000 0.476 667 K N -1.381 119.107 120.400 0.147 0.000 2.103 667 K HA -0.511 3.808 4.320 -0.002 0.000 0.207 667 K C 2.046 178.632 176.600 -0.023 0.000 1.048 667 K CA 3.620 59.940 56.287 0.055 0.000 0.930 667 K CB -0.360 32.222 32.500 0.136 0.000 0.716 667 K HN -0.342 8.053 8.250 0.242 0.000 0.444 668 D N -0.363 120.035 120.400 -0.004 0.000 2.092 668 D HA -0.273 4.378 4.640 0.019 0.000 0.193 668 D C 2.322 178.584 176.300 -0.063 0.000 0.994 668 D CA 3.306 57.300 54.000 -0.009 0.000 0.828 668 D CB 0.021 40.826 40.800 0.008 0.000 0.963 668 D HN -0.247 8.030 8.370 0.028 0.110 0.450 669 M N -1.993 117.529 119.600 -0.130 0.000 2.175 669 M HA -0.393 4.025 4.480 -0.103 0.000 0.264 669 M C 2.245 178.396 176.300 -0.248 0.000 1.063 669 M CA 3.837 59.032 55.300 -0.176 0.000 1.119 669 M CB -0.318 32.148 32.600 -0.223 0.000 1.377 669 M HN -0.520 7.692 8.290 -0.129 0.000 0.415 670 L N 0.081 121.073 121.223 -0.385 0.000 2.013 670 L HA -0.463 3.592 4.340 -0.475 0.000 0.212 670 L C 2.359 179.056 176.870 -0.288 0.000 1.073 670 L CA 2.970 57.519 54.840 -0.487 0.000 0.753 670 L CB -0.629 40.976 42.059 -0.756 0.000 0.890 670 L HN 0.322 8.233 8.230 -0.414 0.071 0.432 671 L N -2.040 119.121 121.223 -0.103 0.000 2.068 671 L HA -0.125 4.376 4.340 0.269 0.000 0.204 671 L C 2.259 179.162 176.870 0.056 0.000 1.076 671 L CA 2.350 57.264 54.840 0.123 0.000 0.753 671 L CB -0.043 42.137 42.059 0.201 0.000 0.910 671 L HN -0.439 7.723 8.230 -0.112 0.000 0.439 672 E N -1.269 118.935 120.200 0.008 0.000 2.005 672 E HA -0.430 3.935 4.350 0.025 0.000 0.198 672 E C 2.393 178.995 176.600 0.003 0.000 1.010 672 E CA 2.687 59.091 56.400 0.007 0.000 0.825 672 E CB -0.089 29.608 29.700 -0.006 0.000 0.769 672 E HN -0.129 8.222 8.360 -0.015 0.000 0.456 673 R N -3.306 117.176 120.500 -0.029 0.000 2.204 673 R HA -0.234 4.109 4.340 0.004 0.000 0.253 673 R C 0.420 176.721 176.300 0.003 0.000 1.172 673 R CA 0.949 57.036 56.100 -0.022 0.000 0.994 673 R CB 0.233 30.485 30.300 -0.079 0.000 0.874 673 R HN 0.200 8.327 8.270 -0.061 0.106 0.462 674 G N -3.716 105.094 108.800 0.016 0.000 2.255 674 G HA2 -0.292 3.803 3.960 0.081 0.000 0.239 674 G HA3 -0.292 3.699 3.960 0.052 0.000 0.239 674 G C -0.505 174.436 174.900 0.068 0.000 1.083 674 G CA -0.343 44.790 45.100 0.055 0.000 0.826 674 G HN -0.841 7.289 8.290 0.007 0.164 0.493 675 V N 1.259 121.211 119.914 0.063 0.000 2.393 675 V HA -0.153 4.194 4.120 0.048 -0.199 0.257 675 V C 0.477 176.707 176.094 0.227 0.000 1.040 675 V CA 0.491 62.851 62.300 0.100 0.000 1.097 675 V CB -0.883 30.967 31.823 0.045 0.000 1.101 675 V HN -0.213 7.995 8.190 0.030 0.000 0.479 676 S N 6.736 122.544 115.700 0.180 0.000 2.558 676 S HA -0.211 4.370 4.470 0.185 0.000 0.291 676 S C 0.829 175.554 174.600 0.209 0.000 1.306 676 S CA 0.878 59.195 58.200 0.194 0.000 1.056 676 S CB 1.159 64.466 63.200 0.179 0.000 0.836 676 S HN -0.443 7.945 8.310 0.130 0.000 0.504 677 A N 7.477 130.365 122.820 0.113 0.000 1.903 677 A HA -0.026 4.277 4.320 -0.029 0.000 0.213 677 A C 1.099 178.578 177.584 -0.175 0.000 1.185 677 A CA 1.681 53.656 52.037 -0.104 0.000 0.628 677 A CB 0.129 18.916 19.000 -0.355 0.000 0.830 677 A HN 0.446 8.677 8.150 0.136 0.000 0.446 678 F N -0.979 119.010 119.950 0.065 0.000 2.859 678 F HA 0.067 4.626 4.527 0.053 0.000 0.315 678 F C -0.470 175.384 175.800 0.091 0.000 1.207 678 F CA 0.172 58.209 58.000 0.062 0.000 1.370 678 F CB -1.616 37.409 39.000 0.043 0.000 1.314 678 F HN 0.054 8.513 8.300 0.266 0.000 0.555 679 S N -1.274 114.561 115.700 0.225 0.000 2.811 679 S HA 0.328 4.918 4.470 0.199 0.000 0.311 679 S C -1.600 173.151 174.600 0.252 0.000 1.152 679 S CA -1.253 57.079 58.200 0.220 0.000 0.864 679 S CB 2.753 66.075 63.200 0.202 0.000 1.226 679 S HN -0.354 7.953 8.310 0.174 0.108 0.541 680 T N 1.759 116.447 114.554 0.223 0.000 2.929 680 T HA 0.270 4.804 4.350 0.306 0.000 0.284 680 T C 0.720 175.577 174.700 0.262 0.000 1.014 680 T CA -2.068 60.184 62.100 0.254 0.000 1.051 680 T CB 1.518 70.489 68.868 0.172 0.000 1.028 680 T HN 0.130 8.472 8.240 0.170 0.000 0.485 681 W N 6.625 128.012 121.300 0.145 0.000 2.364 681 W HA -0.318 4.016 4.660 -0.544 0.000 0.281 681 W C 0.521 176.938 176.519 -0.170 0.000 1.219 681 W CA 2.632 59.895 57.345 -0.138 0.000 1.220 681 W CB 0.338 29.786 29.460 -0.020 0.000 1.127 681 W HN 0.757 9.252 8.180 0.525 0.000 0.556 682 E N -1.026 119.074 120.200 -0.168 0.000 2.017 682 E HA -0.449 3.671 4.350 -0.384 0.000 0.193 682 E C 1.865 178.308 176.600 -0.262 0.000 0.997 682 E CA 3.598 59.856 56.400 -0.236 0.000 0.804 682 E CB -0.687 29.006 29.700 -0.011 0.000 0.757 682 E HN -0.550 7.823 8.360 0.083 0.037 0.448 683 K N -0.959 119.362 120.400 -0.131 0.000 1.991 683 K HA -0.329 4.119 4.320 0.213 0.000 0.212 683 K C 2.799 178.952 176.600 -0.744 0.000 1.049 683 K CA 3.328 59.519 56.287 -0.161 0.000 0.932 683 K CB -0.179 32.325 32.500 0.006 0.000 0.717 683 K HN -0.428 7.793 8.250 -0.048 0.000 0.441 684 E N -2.464 117.420 120.200 -0.526 0.000 2.097 684 E HA -0.310 3.741 4.350 -0.500 0.000 0.196 684 E C 2.396 178.486 176.600 -0.851 0.000 1.000 684 E CA 2.217 58.260 56.400 -0.595 0.000 0.804 684 E CB -0.617 28.824 29.700 -0.432 0.000 0.740 684 E HN -0.666 7.503 8.360 -0.319 0.000 0.454 685 L N -0.465 120.095 121.223 -1.106 0.000 1.971 685 L HA -0.363 3.224 4.340 -1.255 0.000 0.215 685 L C 2.248 178.674 176.870 -0.741 0.000 1.072 685 L CA 3.243 57.382 54.840 -1.168 0.000 0.758 685 L CB -0.274 40.951 42.059 -1.389 0.000 0.889 685 L HN -0.051 7.393 8.230 -1.117 0.116 0.433 686 H N -3.031 115.742 119.070 -0.495 0.000 2.457 686 H HA -0.349 3.986 4.556 -0.368 0.000 0.297 686 H C 2.185 177.272 175.328 -0.402 0.000 1.092 686 H CA 3.002 58.839 56.048 -0.351 0.000 1.309 686 H CB -0.471 29.182 29.762 -0.182 0.000 1.382 686 H HN -0.218 7.744 8.280 -0.530 0.000 0.535 687 K N -2.567 117.346 120.400 -0.813 0.000 2.211 687 K HA -0.225 4.098 4.320 0.006 0.000 0.203 687 K C 0.746 176.802 176.600 -0.907 0.000 1.050 687 K CA 2.260 58.233 56.287 -0.523 0.000 0.945 687 K CB 0.457 32.681 32.500 -0.461 0.000 0.732 687 K HN -0.353 7.044 8.250 -1.205 0.130 0.451 688 I N -9.738 110.317 120.570 -0.859 0.000 4.009 688 I HA 0.271 3.943 4.170 -0.831 0.000 0.331 688 I C 0.945 176.604 176.117 -0.763 0.000 1.462 688 I CA -0.547 60.304 61.300 -0.747 0.000 1.117 688 I CB 0.891 38.635 38.000 -0.427 0.000 1.091 688 I HN -0.522 7.083 8.210 -0.760 0.150 0.410 689 V N 3.534 122.879 119.914 -0.948 0.000 2.453 689 V HA -0.312 2.999 4.120 -1.348 0.000 0.247 689 V C 0.066 175.807 176.094 -0.589 0.000 1.048 689 V CA 3.015 64.787 62.300 -0.880 0.000 1.049 689 V CB 0.427 31.909 31.823 -0.569 0.000 0.672 689 V HN -0.309 7.091 8.190 -0.988 0.197 0.457 690 F N -5.150 114.680 119.950 -0.200 0.000 2.804 690 F HA 0.079 4.535 4.527 -0.118 0.000 0.303 690 F C -0.301 175.455 175.800 -0.074 0.000 1.154 690 F CA -1.928 56.002 58.000 -0.117 0.000 1.401 690 F CB -1.093 37.860 39.000 -0.078 0.000 1.106 690 F HN -0.686 6.758 8.300 -1.427 0.000 0.568 691 D N 2.127 122.450 120.400 -0.127 0.000 2.210 691 D HA 0.281 4.995 4.640 0.124 0.000 0.249 691 D C -0.752 175.598 176.300 0.084 0.000 1.078 691 D CA -2.953 51.057 54.000 0.017 0.000 0.875 691 D CB 1.246 42.006 40.800 -0.068 0.000 1.175 691 D HN -0.743 7.164 8.370 -0.410 0.217 0.440 692 P HA -0.085 4.401 4.420 0.109 0.000 0.216 692 P C 1.290 178.674 177.300 0.140 0.000 1.153 692 P CA 1.709 64.875 63.100 0.110 0.000 0.844 692 P CB 0.749 32.498 31.700 0.082 0.000 0.787 693 R N -1.472 119.107 120.500 0.132 0.000 2.200 693 R HA -0.286 4.125 4.340 0.119 0.000 0.234 693 R C 2.573 179.017 176.300 0.241 0.000 1.127 693 R CA 2.917 59.107 56.100 0.150 0.000 0.989 693 R CB -0.617 29.755 30.300 0.120 0.000 0.869 693 R HN -0.436 8.020 8.270 0.105 -0.122 0.459 694 Y N -0.765 119.618 120.300 0.139 0.000 2.497 694 Y HA -0.289 4.531 4.550 0.450 0.000 0.292 694 Y C -0.323 175.647 175.900 0.117 0.000 1.137 694 Y CA 1.933 60.162 58.100 0.216 0.000 1.285 694 Y CB -0.169 38.361 38.460 0.118 0.000 0.991 694 Y HN -0.524 7.783 8.280 0.308 0.157 0.556 695 L N -5.991 115.392 121.223 0.267 0.000 2.628 695 L HA 0.041 4.469 4.340 0.147 0.000 0.229 695 L C 0.222 177.121 176.870 0.048 0.000 1.137 695 L CA -0.516 54.419 54.840 0.159 0.000 0.909 695 L CB -0.132 42.029 42.059 0.171 0.000 1.137 695 L HN -0.403 7.809 8.230 0.264 0.177 0.470 696 L N -2.818 118.424 121.223 0.032 0.000 2.298 696 L HA -0.085 4.263 4.340 0.012 0.000 0.209 696 L C 0.352 177.189 176.870 -0.055 0.000 1.084 696 L CA 0.876 55.720 54.840 0.007 0.000 0.816 696 L CB 0.811 42.894 42.059 0.039 0.000 0.967 696 L HN -0.632 7.438 8.230 0.065 0.199 0.460 697 L N -3.168 117.974 121.223 -0.135 0.000 2.344 697 L HA 0.068 4.313 4.340 -0.158 0.000 0.272 697 L C -1.034 175.680 176.870 -0.260 0.000 1.035 697 L CA -1.383 53.322 54.840 -0.225 0.000 0.807 697 L CB 2.323 44.154 42.059 -0.379 0.000 1.237 697 L HN -0.785 7.361 8.230 -0.140 0.000 0.442 698 N N 2.997 121.568 118.700 -0.215 0.000 2.307 698 N HA -0.058 4.599 4.740 -0.137 0.000 0.230 698 N C -0.465 174.900 175.510 -0.241 0.000 1.297 698 N CA 0.017 52.958 53.050 -0.181 0.000 0.884 698 N CB -0.705 37.698 38.487 -0.140 0.000 1.115 698 N HN 0.170 8.436 8.380 -0.191 0.000 0.436 699 P HA -0.141 4.178 4.420 -0.168 0.000 0.217 699 P C 1.261 178.464 177.300 -0.161 0.000 1.151 699 P CA 2.747 65.766 63.100 -0.135 0.000 0.828 699 P CB 0.527 32.205 31.700 -0.037 0.000 0.788 700 K N -1.232 119.076 120.400 -0.153 0.000 2.031 700 K HA -0.185 4.034 4.320 -0.169 0.000 0.205 700 K C 2.036 178.505 176.600 -0.218 0.000 1.049 700 K CA 2.976 59.164 56.287 -0.166 0.000 0.939 700 K CB -0.380 32.049 32.500 -0.119 0.000 0.717 700 K HN 0.150 8.322 8.250 -0.129 0.000 0.438 701 E N -0.842 119.224 120.200 -0.223 0.000 2.038 701 E HA -0.332 4.136 4.350 -0.193 -0.234 0.195 701 E C 2.655 179.051 176.600 -0.341 0.000 1.000 701 E CA 3.501 59.753 56.400 -0.247 0.000 0.803 701 E CB -0.272 29.283 29.700 -0.243 0.000 0.750 701 E HN 0.183 8.422 8.360 -0.202 0.000 0.448 702 R N -1.939 118.271 120.500 -0.484 0.000 2.159 702 R HA -0.431 3.240 4.340 -1.115 0.000 0.249 702 R C 2.447 178.521 176.300 -0.376 0.000 1.136 702 R CA 3.673 59.394 56.100 -0.632 0.000 0.951 702 R CB -0.305 29.696 30.300 -0.498 0.000 0.876 702 R HN -0.417 7.578 8.270 -0.457 0.000 0.440 703 K N -1.926 118.139 120.400 -0.559 0.000 2.025 703 K HA -0.269 3.364 4.320 -1.145 0.000 0.207 703 K C 2.193 178.645 176.600 -0.246 0.000 1.049 703 K CA 2.589 58.443 56.287 -0.722 0.000 0.933 703 K CB -0.756 31.258 32.500 -0.809 0.000 0.714 703 K HN -0.441 7.512 8.250 -0.500 -0.003 0.438 704 Q N -0.408 119.268 119.800 -0.207 0.000 2.002 704 Q HA -0.349 3.927 4.340 -0.107 0.000 0.204 704 Q C 2.536 178.511 176.000 -0.042 0.000 0.988 704 Q CA 3.395 59.129 55.803 -0.116 0.000 0.843 704 Q CB 0.061 28.728 28.738 -0.118 0.000 0.908 704 Q HN -0.495 7.549 8.270 -0.256 0.073 0.420 705 V N -1.451 118.444 119.914 -0.031 0.000 2.568 705 V HA -0.381 3.770 4.120 0.051 0.000 0.253 705 V C 1.953 178.172 176.094 0.207 0.000 1.072 705 V CA 3.362 65.703 62.300 0.067 0.000 1.084 705 V CB -1.092 30.761 31.823 0.050 0.000 0.676 705 V HN 0.247 8.266 8.190 -0.109 0.106 0.469 706 F N 1.494 121.499 119.950 0.092 0.000 2.128 706 F HA -0.365 4.304 4.527 0.238 0.000 0.295 706 F C 1.138 177.041 175.800 0.172 0.000 1.100 706 F CA 3.327 61.445 58.000 0.196 0.000 1.260 706 F CB 0.123 39.281 39.000 0.263 0.000 1.009 706 F HN -0.304 8.013 8.300 0.237 0.125 0.476 707 D N 0.456 120.782 120.400 -0.123 0.000 2.092 707 D HA -0.511 3.872 4.640 -0.429 0.000 0.193 707 D C 2.107 178.297 176.300 -0.184 0.000 0.994 707 D CA 4.370 58.229 54.000 -0.237 0.000 0.828 707 D CB 0.209 40.949 40.800 -0.101 0.000 0.963 707 D HN 0.193 8.601 8.370 0.063 0.000 0.450 708 Q N -1.399 118.355 119.800 -0.077 0.000 2.084 708 Q HA -0.377 3.915 4.340 -0.080 0.000 0.202 708 Q C 2.011 177.983 176.000 -0.046 0.000 0.978 708 Q CA 3.053 58.823 55.803 -0.054 0.000 0.844 708 Q CB -0.452 28.278 28.738 -0.014 0.000 0.898 708 Q HN -0.361 7.884 8.270 -0.042 0.000 0.426 709 Y N 2.373 122.602 120.300 -0.119 0.000 2.165 709 Y HA -0.317 4.198 4.550 -0.058 0.000 0.286 709 Y C 2.047 177.842 175.900 -0.175 0.000 1.155 709 Y CA 3.083 61.125 58.100 -0.097 0.000 1.164 709 Y CB 0.020 38.474 38.460 -0.011 0.000 0.978 709 Y HN -0.469 7.895 8.280 0.140 0.000 0.513 710 V N -0.201 119.599 119.914 -0.190 0.000 2.358 710 V HA -0.657 3.253 4.120 -0.349 0.000 0.246 710 V C 1.786 177.672 176.094 -0.347 0.000 1.047 710 V CA 4.327 66.426 62.300 -0.334 0.000 1.035 710 V CB -0.341 31.218 31.823 -0.439 0.000 0.658 710 V HN 0.104 8.103 8.190 -0.168 0.090 0.452 711 K N -0.259 119.981 120.400 -0.266 0.000 2.020 711 K HA -0.384 3.807 4.320 -0.216 0.000 0.212 711 K C 2.375 178.849 176.600 -0.210 0.000 1.050 711 K CA 3.901 60.062 56.287 -0.211 0.000 0.929 711 K CB -0.079 32.333 32.500 -0.147 0.000 0.714 711 K HN -0.034 8.071 8.250 -0.240 0.000 0.443 712 T N -3.224 111.200 114.554 -0.216 0.000 2.821 712 T HA -0.168 4.341 4.350 -0.146 -0.247 0.267 712 T C 2.350 176.904 174.700 -0.244 0.000 1.046 712 T CA 3.132 65.113 62.100 -0.198 0.000 1.139 712 T CB -0.176 68.585 68.868 -0.178 0.000 0.871 712 T HN -0.229 7.882 8.240 -0.215 0.000 0.454 713 R N 0.756 121.034 120.500 -0.370 0.000 2.148 713 R HA -0.192 3.966 4.340 -0.303 0.000 0.227 713 R C 1.435 177.581 176.300 -0.256 0.000 1.103 713 R CA 2.255 58.138 56.100 -0.362 0.000 0.983 713 R CB -0.807 29.176 30.300 -0.528 0.000 0.874 713 R HN -0.330 7.574 8.270 -0.447 0.098 0.451 714 A N -1.432 121.205 122.820 -0.305 0.000 1.878 714 A HA -0.119 4.019 4.320 -0.304 0.000 0.213 714 A C 1.659 179.181 177.584 -0.103 0.000 1.192 714 A CA 2.450 54.309 52.037 -0.296 0.000 0.619 714 A CB 0.336 19.056 19.000 -0.467 0.000 0.837 714 A HN -0.056 7.768 8.150 -0.327 0.130 0.446 715 E N -0.455 119.679 120.200 -0.110 0.000 2.085 715 E HA -0.466 3.865 4.350 -0.031 0.000 0.194 715 E C 1.739 178.317 176.600 -0.036 0.000 0.994 715 E CA 2.713 59.079 56.400 -0.057 0.000 0.801 715 E CB -0.701 28.959 29.700 -0.068 0.000 0.743 715 E HN 0.013 8.281 8.360 -0.153 0.000 0.453 716 E N -0.368 119.798 120.200 -0.056 0.000 2.253 716 E HA -0.371 3.958 4.350 -0.036 0.000 0.202 716 E C 2.271 178.868 176.600 -0.005 0.000 1.014 716 E CA 2.792 59.170 56.400 -0.037 0.000 0.823 716 E CB -0.481 29.187 29.700 -0.054 0.000 0.736 716 E HN -0.318 7.981 8.360 -0.090 0.007 0.478 717 E N -0.866 119.346 120.200 0.019 0.000 2.038 717 E HA -0.292 4.085 4.350 0.045 0.000 0.195 717 E C 1.783 178.400 176.600 0.028 0.000 1.000 717 E CA 2.304 58.733 56.400 0.047 0.000 0.803 717 E CB -0.154 29.609 29.700 0.105 0.000 0.750 717 E HN -0.502 7.701 8.360 0.014 0.165 0.448 718 R N -3.030 117.484 120.500 0.022 0.000 2.196 718 R HA -0.317 4.034 4.340 0.018 0.000 0.259 718 R C 0.607 176.912 176.300 0.008 0.000 1.154 718 R CA 1.978 58.086 56.100 0.013 0.000 0.976 718 R CB 0.258 30.561 30.300 0.005 0.000 0.888 718 R HN -0.377 7.827 8.270 0.023 0.080 0.453 719 R N -1.930 118.572 120.500 0.004 0.000 2.643 719 R HA -0.098 4.242 4.340 0.000 0.000 0.270 719 R C 0.842 177.145 176.300 0.005 0.000 1.061 719 R CA -0.320 55.781 56.100 0.002 0.000 1.107 719 R CB 0.497 30.796 30.300 -0.003 0.000 0.999 719 R HN -0.684 7.572 8.270 0.002 0.015 0.460 720 S N 1.435 117.137 115.700 0.003 0.000 2.381 720 S HA -0.289 4.183 4.470 0.004 0.000 0.230 720 S C 0.252 174.855 174.600 0.005 0.000 1.052 720 S CA 2.038 60.240 58.200 0.004 0.000 1.068 720 S CB 0.138 63.340 63.200 0.002 0.000 0.918 720 S HN 0.392 8.704 8.310 0.002 0.000 0.448 721 G N -0.918 107.885 108.800 0.005 0.000 2.361 721 G HA2 -0.076 3.889 3.960 0.008 0.000 0.305 721 G HA3 -0.076 3.888 3.960 0.007 0.000 0.305 721 G C -2.354 172.548 174.900 0.005 0.000 1.367 721 G CA -0.430 44.674 45.100 0.006 0.000 0.951 721 G HN -0.636 7.656 8.290 0.003 -0.000 0.615 722 P HA 0.023 4.446 4.420 0.004 0.000 0.239 722 P C -0.639 176.664 177.300 0.005 0.000 1.184 722 P CA 0.105 63.209 63.100 0.006 0.000 0.760 722 P CB 0.231 31.936 31.700 0.008 0.000 0.884 723 S N 1.705 117.408 115.700 0.005 0.000 2.558 723 S HA -0.160 4.313 4.470 0.005 0.000 0.293 723 S C -0.394 174.209 174.600 0.004 0.000 1.292 723 S CA 0.856 59.059 58.200 0.005 0.000 1.063 723 S CB 0.774 63.976 63.200 0.004 0.000 0.831 723 S HN -0.408 7.818 8.310 0.006 0.087 0.499 724 S N 2.612 118.314 115.700 0.004 0.000 2.614 724 S HA 0.239 4.711 4.470 0.003 0.000 0.288 724 S C -0.377 174.225 174.600 0.003 0.000 1.137 724 S CA -0.682 57.520 58.200 0.003 0.000 0.992 724 S CB 1.581 64.783 63.200 0.004 0.000 1.026 724 S HN 0.086 8.399 8.310 0.004 0.000 0.486 725 G N 0.000 108.801 108.800 0.002 0.000 5.446 725 G HA2 0.000 nan 3.960 nan 0.000 0.244 725 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 725 G CA 0.000 45.101 45.100 0.002 0.000 0.502 725 G HN 0.000 8.291 8.290 0.002 0.000 0.925